# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ndcl15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015727'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H163 Cl N45 Nd15 O59, 10(Cl O4), 4(Cl), 7(O)'
_chemical_formula_sum            'C90 H163 Cl15 N45 Nd15 O106'
_chemical_formula_weight         6266.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.5339(14)
_cell_length_b                   31.828(3)
_cell_length_c                   19.0479(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.292(2)
_cell_angle_gamma                90
_cell_volume                     10785.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0890 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.7480.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6042
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            288440
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                48536
_reflns_number_total             49518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2372
_refine_ls_number_reflns         49518
_refine_ls_number_restraints     1370
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+30.2932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.983(11)
 0.017(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N6-C11 = C10-C11 = N5-C12 = N5-C10 = N6-C12
 1.37 with sigma of 0.02
 N39-C78 = N39-C77 = C77-C76 = N38-C76 = N38-C78
 1.37 with sigma of 0.02
 C82-C81 = C80-C81 = C79-C80 = N40-C80
 1.5 with sigma of 0.02
 Nd15-O9W
 2.5 with sigma of 0.02
 N32-C64 = N32-C66 = N33-C66 = C65-C64 = N33-C65
 1.37 with sigma of 0.02
 N45-C90 = N45-C89 = C89-C88 = N44-C88 = N44-C90
 1.37 with sigma of 0.02
 N35-C72 = N36-C72 = N36-C71 = C70-C71 = N35-C70
 1.37 with sigma of 0.02
 N41-C82 = C83-C82 = N42-C83 = N42-C84 = N41-C84
 1.37 with sigma of 0.02
 N30-C59 = N30-C60 = N29-C60 = C58-C59 = N29-C58
 1.37 with sigma of 0.02
 N9-C17 = C17-C16 = N8-C16 = N8-C18 = N9-C18
 1.37 with sigma of 0.02
 Cl11-O60 = Cl11-O61 = Cl11-O62 = Cl11-O59
 1.5 with sigma of 0.02
 N39-N38 = C78-C77
 2.2 with sigma of 0.04
 N38-C77 = N39-C76
 2.2 with sigma of 0.04
 N38-O11W
 4 with sigma of 0.04
 N32-N33 = C66-C65
 2.2 with sigma of 0.04
 N32-C65 = N33-C64
 2.2 with sigma of 0.04
 N44-N45 = C90-C89
 2.2 with sigma of 0.04
 N44-C89 = N45-C88
 2.2 with sigma of 0.04
 N36-N35 = C72-C71
 2.2 with sigma of 0.04
 N35-C71 = N36-C70
 2.2 with sigma of 0.04
 N41-N42 = C84-C83
 2.2 with sigma of 0.04
 N41-C83 = N42-C82
 2.2 with sigma of 0.04
 C59-C60 = N30-N29
 2.2 with sigma of 0.04
 N30-N29 = C58-C60
 2.2 with sigma of 0.04
 C16-N9 = C17-C18
 2.2 with sigma of 0.04
 O51_$1-O64
 3.3 with sigma of 0.04
 O64-O51_$1
 3.45 with sigma of 0.04
 O16W-O17W
 3.6 with sigma of 0.04
 O11W-N38
 4.2 with sigma of 0.04
 H39_$2-H40A
 2.3 with sigma of 0.04
 H39_$2-H40B
 2.3 with sigma of 0.04
 Cl4-O40 \\sim Cl4-O42 \\sim Cl4-O41 \\sim Cl4-O39
 with sigma of 0.02
 O40-O41 \\sim O42-O39 \\sim O40-O39 \\sim O42-O41 \\sim O40-O42 \\sim O41-O39
 with sigma of 0.04
 Cl11-O62 \\sim Cl11-O61 \\sim Cl11-O59 \\sim Cl11-O60
 with sigma of 0.02
 O62-O59 \\sim O61-O60 \\sim O62-O60 \\sim O61-O59 \\sim O62-O61 \\sim O59-O60
 with sigma of 0.04
 Cl6-O47 \\sim Cl6-O50 \\sim Cl6-O72 \\sim Cl6-O49
 with sigma of 0.02
 O47-O72 \\sim O50-O49 \\sim O47-O49 \\sim O50-O72 \\sim O47-O50 \\sim O72-O49
 with sigma of 0.04
 Cl5-O43 \\sim Cl5-O44 \\sim Cl5-O45 \\sim Cl5-O46
 with sigma of 0.02
 O43-O45 \\sim O44-O46 \\sim O43-O46 \\sim O44-O45 \\sim O43-O44 \\sim O45-O46
 with sigma of 0.04
 Cl12-O66 \\sim Cl12-O63 \\sim Cl12-O65 \\sim Cl12-O64
 with sigma of 0.02
 O66-O65 \\sim O63-O64 \\sim O66-O64 \\sim O63-O65 \\sim O66-O63 \\sim O65-O64
 with sigma of 0.04
 Cl14-O69 \\sim Cl14-O67 \\sim Cl14-O70 \\sim Cl14-O68
 with sigma of 0.02
 O69-O70 \\sim O67-O68 \\sim O69-O68 \\sim O67-O70 \\sim O69-O67 \\sim O70-O68
 with sigma of 0.04
 Cl7-O51 \\sim Cl7-O54 \\sim Cl7-O53 \\sim Cl7-O52
 with sigma of 0.02
 O51-O53 \\sim O54-O52 \\sim O51-O52 \\sim O54-O53 \\sim O51-O54 \\sim O53-O52
 with sigma of 0.04
 Cl10-O56 \\sim Cl10-O57 \\sim Cl10-O58 \\sim Cl10-O55
 with sigma of 0.02
 O56-O58 \\sim O57-O55 \\sim O56-O55 \\sim O57-O58 \\sim O56-O57 \\sim O58-O55
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N38 \\sim N39 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N5 \\sim N6 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N32 \\sim N33 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N44 \\sim N45 \\sim C88 \\sim C89 \\sim C90: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl4 \\sim O39 \\sim O40 \\sim O41 \\sim O42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl11 \\sim O59 \\sim O60 \\sim O61 \\sim O62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O47 \\sim O49 \\sim O50 \\sim O72: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O43 \\sim O44 \\sim O45 \\sim O46: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N35 \\sim N36 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N41 \\sim N42 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl12 \\sim O63 \\sim O64 \\sim O65 \\sim O66: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl14 \\sim O67 \\sim O68 \\sim O69 \\sim O70: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl7 \\sim O51 \\sim O52 \\sim O53 \\sim O54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl10 \\sim O55 \\sim O56 \\sim O57 \\sim O58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl13: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
N8 \\sim N9 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(N40) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O35) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O38)
\\sim Ueq, Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O32) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O31)
\\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O37) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O38) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O62) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(O59)
\\sim Ueq, Uanis(O60) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl11) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O61) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O60) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O43) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(O45)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O66) \\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(O63) \\sim Ueq, Uanis(O65)
\\sim Ueq, Uanis(O64) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O65) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O53) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(O51) \\sim Ueq, Uanis(O54)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O63) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O49) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(O50)
\\sim Ueq, Uanis(O72) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O57) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(O58)
\\sim Ueq, Uanis(O55) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O58) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl14) \\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(O67) \\sim Ueq, Uanis(O70)
\\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O41) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N27) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N31) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(N32) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(O40) \\sim Ueq,
Uanis(Cl5) \\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(O70) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(N31) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(O70) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O70) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(N34)
\\sim Ueq, Uanis(Cl12) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O40) \\sim Ueq, Uanis(Cl12) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
5. Rigid body (RIGU) restrains
 Cl4, O39, O40, O41, O42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O59, O60, O61, O62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O47, O49, O50, O72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O43, O44, O45, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O63, O64, O65, O66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl14, O67, O68, O69, O70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, O51, O52, O53, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O55, O56, O57, O58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed X: Nd1(-0.64627) Nd2(-0.5846) Nd3(-0.43998) Nd4(-0.58944) Nd5(-0.66448)
 Nd6(-0.50279) Nd7(-0.7212) Nd8(-0.939039) Nd9(-0.776619) Nd10(-0.858159) Nd11(-
 1.012951) Nd12(-0.876229) Nd13(-0.81013) Nd14(-0.79839) Nd15(-0.66781)
 Fixed Y: Nd1(-0.8954) Nd2(-0.86208) Nd3(-0.874619) Nd4(-0.78073) Nd5(-
 0.674219) Nd6(-0.679139) Nd7(-0.70273) Nd8(-0.672979) Nd9(-0.65985) Nd10(-
 0.77044) Nd11(-0.86034) Nd12(-0.842779) Nd13(-0.888159) Nd14(-0.978179) Nd15(-
 0.97457)
 Fixed Z: Nd1(-0.20221) Nd2(-0.377779) Nd3(-0.176819) Nd4(-0.23542) Nd5(-
 0.34094) Nd6(-0.146299) Nd7(-0.171599) Nd8(-0.2029) Nd9(-0.010031) Nd10(-
 0.09602) Nd11(-0.14619) Nd12(0.05568) Nd13(-0.113541) Nd14(-0.25663) Nd15(-
 0.047541)
7.a Riding coordinates:
 O4W(H4WA,H4WB), O9W(H9WA,H9WB), N40(H40A,H40B,H40C)
7.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB)
7.c Ternary CH refined with riding coordinates:
 O1Q(H1Q), O2Q(H2Q), O3Q(H3Q), O4Q(H4Q), O5Q(H5Q), O6Q(H6Q), O7Q(H7Q),
 O8Q(H8Q), O9Q(H9Q), O10Q(H10Q), O11Q(H11Q), O12Q(H12Q), O13Q(H13Q), O14Q(H14Q),
  O15Q(H15Q), O16Q(H16Q), O17Q(H17Q), O18Q(H18Q), O19Q(H19Q), O20Q(H20Q),
 C2(H2), C8(H8), C14(H14), C20(H20), C26(H26), C32(H32), C38(H38), C44(H44),
 C50(H50), C56(H56), C62(H62), C68(H68), C74(H74), C80(H80), C86(H86)
7.d Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B), N7(H7A,H7B), N10(H10A,H10B), N13(H13A,H13B),
 N16(H16A,H16B), N19(H19A,H19B), N22(H22A,H22B), N25(H25A,H25B), N28(H28A,H28B),
  C3(H3A,H3B), C9(H9A,H9B), C15(H15A,H15B), C21(H21A,H21B), C27(H27A,H27B),
 C33(H33A,H33B), C39(H39A,H39B), C45(H45A,H45B), C51(H51A,H51B), C57(H57A,H57B),
  C63(H63A,H63B), C69(H69A,H69B), C75(H75A,H75B), C81(H81A,H81B), C87(H87A,H87B)
7.e Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), N12(H12), N15(H15), N18(H18), N21(H21), N24(H24),
 N27(H27), N30(H30), N33(H33), N36(H36), N39(H39), N42(H42), N45(H45), C5(H5),
 C6(H6A), C11(H11), C12(H12A), C17(H17), C18(H18A), C23(H23), C24(H24A),
 C29(H29), C30(H30A), C35(H35), C36(H36A), C41(H41), C42(H42A), C47(H47),
 C48(H48), C53(H53), C54(H54), C59(H59), C60(H60), C65(H65), C66(H66), C71(H71),
  C72(H72), C77(H77), C78(H78), C83(H83), C84(H84), C89(H89), C90(H90)
7.f Idealised Me refined as rotating group:
 N31(H31A,H31B,H31C), N34(H34A,H34B,H34C), N37(H37A,H37B,H37C), N43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.646270 -0.895400 -0.202210 0.02417(8) Uani 1 1 d . . . . .
Nd2 Nd -0.584600 -0.862080 -0.377779 0.02935(9) Uani 1 1 d . . . . .
Nd3 Nd -0.439980 -0.874619 -0.176819 0.02580(9) Uani 1 1 d . . . . .
Nd4 Nd -0.589440 -0.780730 -0.235420 0.02480(8) Uani 1 1 d . . . . .
Nd5 Nd -0.664480 -0.674219 -0.340940 0.03191(10) Uani 1 1 d . . . . .
Nd6 Nd -0.502790 -0.679139 -0.146299 0.02991(9) Uani 1 1 d . . . . .
Nd7 Nd -0.721200 -0.702730 -0.171599 0.02375(8) Uani 1 1 d . . . . .
Nd8 Nd -0.939039 -0.672979 -0.202900 0.04006(12) Uani 1 1 d . . . . .
Nd9 Nd -0.776619 -0.659850 -0.010031 0.03681(11) Uani 1 1 d . . . . .
Nd10 Nd -0.858159 -0.770440 -0.096020 0.02495(8) Uani 1 1 d . . . . .
Nd11 Nd -1.012951 -0.860340 -0.146190 0.02801(9) Uani 1 1 d . . . . .
Nd12 Nd -0.876229 -0.842779 0.055680 0.02942(9) Uani 1 1 d . . . . .
Nd13 Nd -0.810130 -0.888159 -0.113541 0.02347(8) Uani 1 1 d . . . . .
Nd14 Nd -0.798390 -0.978179 -0.256630 0.02750(9) Uani 1 1 d . . . . .
Nd15 Nd -0.667810 -0.974570 -0.047541 0.02946(9) Uani 1 1 d D . . . .
Cl1 Cl -0.72454(11) -0.80820(6) -0.16188(11) 0.0280(4) Uani 1 1 d . . . . .
O1 O -0.7076(3) -0.93847(19) -0.3141(3) 0.0293(12) Uani 1 1 d . . . . .
O1Q O -0.6598(3) -0.84246(18) -0.2967(3) 0.0280(11) Uani 1 1 d . . . . .
H1Q H -0.713342 -0.836101 -0.323171 0.034 Uiso 1 1 calc R U . . .
O1W O -0.5884(7) -0.8988(4) -0.5096(6) 0.080(3) Uani 1 1 d . . . . .
H1WA H -0.560270 -0.923451 -0.502821 0.120 Uiso 1 1 d R U . . .
H1WB H -0.564755 -0.882520 -0.537178 0.120 Uiso 1 1 d R U . . .
O2 O -0.6595(4) -0.9279(2) -0.4079(3) 0.0363(14) Uani 1 1 d . . . . .
O2Q O -0.5502(3) -0.84102(18) -0.1534(3) 0.0255(11) Uani 1 1 d . . . . .
H2Q H -0.543518 -0.834248 -0.100745 0.031 Uiso 1 1 calc R U . . .
O2W O -0.2936(4) -0.8753(3) -0.1530(5) 0.053(2) Uani 1 1 d . . . . .
H2WA H -0.277715 -0.851654 -0.170327 0.080 Uiso 1 1 d R U . . .
H2WB H -0.279333 -0.895865 -0.178962 0.080 Uiso 1 1 d R U . . .
O3 O -0.6081(4) -0.7834(2) -0.3744(3) 0.0300(12) Uani 1 1 d . . . . .
O3Q O -0.5509(3) -0.90446(19) -0.2667(3) 0.0288(12) Uani 1 1 d . . . . .
H3Q H -0.543466 -0.934690 -0.277157 0.035 Uiso 1 1 calc R U . . .
O3W O -0.6708(7) -0.6414(3) -0.4709(6) 0.079(3) Uani 1 1 d . . . . .
H3WA H -0.688205 -0.614432 -0.488006 0.118 Uiso 1 1 d R U . . .
H3WB H -0.655606 -0.653886 -0.509264 0.118 Uiso 1 1 d R U . . .
O4 O -0.6206(5) -0.7200(2) -0.4281(4) 0.0491(19) Uani 1 1 d . . . . .
O4Q O -0.4963(3) -0.82542(18) -0.2756(3) 0.0278(12) Uani 1 1 d . . . . .
H4Q H -0.458125 -0.808479 -0.291288 0.033 Uiso 1 1 calc R U . . .
O4W O -0.4129(5) -0.6199(3) -0.0807(5) 0.054(2) Uani 1 1 d . . . . .
H4WA H -0.380458 -0.614658 -0.104893 0.081 Uiso 1 1 d R U . . .
H4WB H -0.438128 -0.596658 -0.083083 0.081 Uiso 1 1 d R U . . .
O5 O -0.7771(4) -0.6644(2) -0.2886(3) 0.0346(13) Uani 1 1 d . . . . .
O5Q O -0.6990(3) -0.73655(18) -0.2809(3) 0.0274(11) Uani 1 1 d . . . . .
H5Q H -0.743813 -0.751898 -0.311769 0.033 Uiso 1 1 calc R U . . .
O5W O -1.0201(7) -0.6135(3) -0.2771(7) 0.081(3) Uani 1 1 d . . . . .
H5WA H -0.991110 -0.592503 -0.294194 0.122 Uiso 1 1 d R U . . .
H5WB H -1.044223 -0.596099 -0.248780 0.122 Uiso 1 1 d R U . . .
O6 O -0.8932(5) -0.6440(4) -0.3047(5) 0.076(3) Uani 1 1 d . . . . .
O6Q O -0.5962(3) -0.73210(18) -0.1352(3) 0.0268(11) Uani 1 1 d . . . . .
H6Q H -0.583525 -0.745930 -0.086162 0.032 Uiso 1 1 calc R U . . .
O6W O -0.7714(7) -0.6191(3) 0.1129(6) 0.072(3) Uani 1 1 d . . . . .
H6WA H -0.719908 -0.606562 0.138733 0.108 Uiso 1 1 d R U . . .
H6WB H -0.778183 -0.637204 0.155366 0.108 Uiso 1 1 d R U . . .
O7 O -0.9861(3) -0.7473(2) -0.1772(3) 0.0322(13) Uani 1 1 d . . . . .
O7Q O -0.5518(4) -0.7116(2) -0.2686(3) 0.0319(13) Uani 1 1 d . . . . .
H7Q H -0.512354 -0.713587 -0.295066 0.038 Uiso 1 1 calc R U . . .
O7W O -0.8925(6) -0.8805(4) 0.1713(6) 0.083(4) Uani 1 1 d . . . . .
H7WA H -0.900564 -0.861200 0.209426 0.125 Uiso 1 1 d R U . . .
H7WB H -0.846410 -0.895326 0.200645 0.125 Uiso 1 1 d R U . . .
O8 O -1.0792(4) -0.7941(2) -0.1936(4) 0.0431(16) Uani 1 1 d . . . . .
O8Q O -0.6308(3) -0.65663(19) -0.2105(3) 0.0306(12) Uani 1 1 d . . . . .
H8Q H -0.639145 -0.626222 -0.202131 0.037 Uiso 1 1 calc R U . . .
O8W O -0.8901(5) -1.0359(3) -0.3304(5) 0.057(2) Uani 1 1 d . . . . .
H8WA H -0.870058 -1.061100 -0.319209 0.086 Uiso 1 1 d R U . . .
H8WB H -0.931978 -1.036840 -0.316389 0.086 Uiso 1 1 d R U . . .
O9 O -0.9370(3) -0.9149(2) -0.1934(4) 0.0314(13) Uani 1 1 d . . . . .
O9Q O -0.8489(3) -0.7298(2) -0.2032(3) 0.0308(12) Uani 1 1 d . . . . .
H9Q H -0.862405 -0.746555 -0.249496 0.037 Uiso 1 1 calc R U . . .
O9W O -0.5713(7) -1.0349(4) 0.0349(7) 0.089(4) Uani 1 1 d D . . . .
H9WA H -0.532083 -1.022421 0.063117 0.133 Uiso 1 1 d R U . . .
H9WB H -0.553463 -1.050591 0.006317 0.133 Uiso 1 1 d R U . . .
O10 O -0.9303(4) -0.9744(2) -0.2527(4) 0.0413(15) Uani 1 1 d . . . . .
O10Q O -0.7462(3) -0.72771(18) -0.0580(3) 0.0273(11) Uani 1 1 d . . . . .
H10Q H -0.702470 -0.742497 -0.024142 0.033 Uiso 1 1 calc R U . . .
O11 O -0.5223(3) -0.92389(19) -0.1231(3) 0.0289(12) Uani 1 1 d . . . . .
O11Q O -0.8095(4) -0.6504(2) -0.1437(4) 0.0349(13) Uani 1 1 d . . . . .
H11Q H -0.799474 -0.621195 -0.157857 0.042 Uiso 1 1 calc R U . . .
O12 O -0.5331(3) -0.9767(2) -0.0491(4) 0.0336(13) Uani 1 1 d . . . . .
O12Q O -0.8909(4) -0.6977(2) -0.0754(4) 0.0358(14) Uani 1 1 d . . . . .
H12Q H -0.930300 -0.696303 -0.048794 0.043 Uiso 1 1 calc R U . . .
O13 O -0.7532(3) -0.9263(2) 0.0045(3) 0.0285(12) Uani 1 1 d . . . . .
O13Q O -0.8997(3) -0.83234(18) -0.1690(3) 0.0259(11) Uani 1 1 d . . . . .
H13Q H -0.904665 -0.827979 -0.222143 0.031 Uiso 1 1 calc R U . . .
O14 O -0.8052(4) -0.9093(2) 0.0934(4) 0.0392(15) Uani 1 1 d . . . . .
O14Q O -0.7944(3) -0.83173(18) -0.0254(3) 0.0261(11) Uani 1 1 d . . . . .
H14Q H -0.740705 -0.826229 0.001808 0.031 Uiso 1 1 calc R U . . .
O15 O -0.8434(4) -0.7649(2) 0.0403(3) 0.0319(13) Uani 1 1 d . . . . .
O15Q O -0.9553(3) -0.8079(2) -0.0550(3) 0.0307(12) Uani 1 1 d . . . . .
H15Q H -0.992997 -0.788368 -0.044003 0.037 Uiso 1 1 calc R U . . .
O16 O -0.8178(5) -0.7001(3) 0.0838(4) 0.054(2) Uani 1 1 d . . . . .
O16Q O -0.9117(3) -0.8902(2) -0.0498(3) 0.0281(11) Uani 1 1 d . . . . .
H16Q H -0.922848 -0.919353 -0.036302 0.034 Uiso 1 1 calc R U . . .
O17 O -0.6633(4) -0.6579(2) -0.0633(3) 0.0317(12) Uani 1 1 d . . . . .
O17Q O -0.7836(3) -0.90247(17) -0.2290(3) 0.0235(10) Uani 1 1 d . . . . .
H17Q H -0.812298 -0.884152 -0.269986 0.028 Uiso 1 1 calc R U . . .
O18 O -0.5449(4) -0.6379(2) -0.0543(4) 0.0394(15) Uani 1 1 d . . . . .
O18Q O -0.6731(3) -0.90111(18) -0.0862(3) 0.0269(11) Uani 1 1 d . . . . .
H18Q H -0.642002 -0.881927 -0.047997 0.032 Uiso 1 1 calc R U . . .
O19 O -0.4629(3) -0.7561(2) -0.1588(4) 0.0331(13) Uani 1 1 d . . . . .
O19Q O -0.7942(3) -0.9642(2) -0.1291(3) 0.0324(13) Uani 1 1 d . . . . .
H19Q H -0.832512 -0.981063 -0.113380 0.039 Uiso 1 1 calc R U . . .
O20 O -0.3784(4) -0.8073(2) -0.1329(4) 0.0401(15) Uani 1 1 d . . . . .
O20Q O -0.6701(3) -0.96961(18) -0.1769(3) 0.0274(11) Uani 1 1 d . . . . .
H20Q H -0.633699 -0.989320 -0.189719 0.033 Uiso 1 1 calc R U . . .
O21 O -0.4731(5) -0.8978(3) -0.3861(4) 0.055(2) Uani 1 1 d . . . . .
O22 O -0.3902(4) -0.9052(3) -0.2760(4) 0.051(2) Uani 1 1 d . . . . .
O23 O -0.5643(5) -0.6247(2) -0.3405(4) 0.0470(18) Uani 1 1 d . . . . .
O24 O -0.4750(4) -0.6278(3) -0.2323(5) 0.0508(19) Uani 1 1 d . . . . .
O25 O -0.9635(6) -0.6146(3) -0.1309(6) 0.069(3) Uani 1 1 d . . . . .
O26 O -0.8753(6) -0.6062(3) -0.0235(5) 0.061(2) Uani 1 1 d . . . . .
O27 O -1.0839(4) -0.8699(3) -0.0591(5) 0.053(2) Uani 1 1 d . . . . .
O28 O -1.0097(5) -0.8558(4) 0.0539(5) 0.070(3) Uani 1 1 d . . . . .
O29 O -0.7805(5) -1.0490(2) -0.2003(5) 0.053(2) Uani 1 1 d . . . . .
O30 O -0.6994(5) -1.0456(2) -0.0880(5) 0.056(2) Uani 1 1 d . . . . .
N1 N -0.7347(5) -1.0189(3) -0.3437(5) 0.045(2) Uani 1 1 d . . . . .
H1A H -0.689526 -1.029146 -0.316682 0.054 Uiso 1 1 calc R U . . .
H1B H -0.764045 -1.041265 -0.363477 0.054 Uiso 1 1 calc R U . . .
N2 N -0.8691(5) -0.9520(3) -0.3874(5) 0.0401(18) Uani 1 1 d . . . . .
N3 N -0.9434(6) -0.9111(4) -0.4699(6) 0.063(3) Uani 1 1 d . . . . .
H3 H -0.977413 -0.891948 -0.489025 0.075 Uiso 1 1 calc R U . . .
N4 N -0.5226(6) -0.8126(4) -0.4538(6) 0.055(3) Uani 1 1 d . . . . .
H4A H -0.476799 -0.804161 -0.425281 0.066 Uiso 1 1 calc R U . . .
H4B H -0.515215 -0.827173 -0.492329 0.066 Uiso 1 1 calc R U . . .
N5 N -0.6914(8) -0.8418(5) -0.4905(7) 0.084(4) Uani 1 1 d D U . . .
N6 N -0.8081(11) -0.8351(7) -0.5552(10) 0.122(5) Uani 1 1 d D U . . .
H6 H -0.857364 -0.837228 -0.569869 0.146 Uiso 1 1 calc R U . . .
N7 N -0.7400(6) -0.6029(3) -0.3646(6) 0.055(2) Uani 1 1 d . . . . .
H7A H -0.720861 -0.585132 -0.326483 0.065 Uiso 1 1 calc R U . . .
H7B H -0.733934 -0.590626 -0.405773 0.065 Uiso 1 1 calc R U . . .
N8 N -0.7865(6) -0.6933(4) -0.4397(5) 0.067(3) Uani 1 1 d D U . . .
N9 N -0.8708(8) -0.7310(5) -0.5131(7) 0.086(4) Uani 1 1 d D U . . .
H9 H -0.892261 -0.752850 -0.538857 0.103 Uiso 1 1 calc R U . . .
N10 N -1.0740(6) -0.6812(3) -0.1833(8) 0.063(3) Uani 1 1 d . . . . .
H10A H -1.069811 -0.679504 -0.134596 0.076 Uiso 1 1 calc R U . . .
H10B H -1.103472 -0.659505 -0.205826 0.076 Uiso 1 1 calc R U . . .
N11 N -1.0232(6) -0.7059(4) -0.3232(6) 0.063(3) Uani 1 1 d . . . . .
N12 N -1.0475(11) -0.7344(6) -0.4311(7) 0.099(5) Uani 1 1 d . . . . .
H12 H -1.042142 -0.740574 -0.474403 0.119 Uiso 1 1 calc R U . . .
N13 N -1.0607(4) -0.9371(3) -0.1582(5) 0.0345(16) Uani 1 1 d . . . . .
H13A H -1.041706 -0.950282 -0.114523 0.041 Uiso 1 1 calc R U . . .
H13B H -1.111647 -0.936853 -0.167894 0.041 Uiso 1 1 calc R U . . .
N14 N -1.0828(6) -0.8730(4) -0.2846(5) 0.055(2) Uani 1 1 d . . . . .
N15 N -1.0998(7) -0.8599(5) -0.4007(6) 0.072(4) Uani 1 1 d . . . . .
H15 H -1.105801 -0.845659 -0.441453 0.087 Uiso 1 1 calc R U . . .
N16 N -0.3991(4) -0.9523(2) -0.1478(4) 0.0324(15) Uani 1 1 d . . . . .
H16A H -0.418967 -0.967864 -0.188711 0.039 Uiso 1 1 calc R U . . .
H16B H -0.348170 -0.953627 -0.137941 0.039 Uiso 1 1 calc R U . . .
N17 N -0.3850(4) -0.8825(3) -0.0328(4) 0.0363(16) Uani 1 1 d . . . . .
N18 N -0.3626(6) -0.8638(4) 0.0815(5) 0.057(3) Uani 1 1 d . . . . .
H18 H -0.355909 -0.847621 0.120208 0.068 Uiso 1 1 calc R U . . .
N19 N -0.7360(5) -1.0063(3) 0.0418(6) 0.046(2) Uani 1 1 d . . . . .
H19A H -0.781348 -1.016434 0.015263 0.056 Uiso 1 1 calc R U . . .
H19B H -0.708541 -1.028350 0.065487 0.056 Uiso 1 1 calc R U . . .
N20 N -0.5940(5) -0.9483(3) 0.0807(4) 0.044(2) Uani 1 1 d . . . . .
N21 N -0.5148(6) -0.9071(5) 0.1607(6) 0.073(4) Uani 1 1 d . . . . .
H21 H -0.476712 -0.890311 0.179967 0.088 Uiso 1 1 calc R U . . .
N22 N -0.9206(6) -0.7844(4) 0.1330(6) 0.056(3) Uani 1 1 d . . . . .
H22A H -0.967391 -0.775751 0.107622 0.067 Uiso 1 1 calc R U . . .
H22B H -0.924171 -0.796239 0.175420 0.067 Uiso 1 1 calc R U . . .
N23 N -0.7605(6) -0.8197(4) 0.1622(5) 0.060(3) Uani 1 1 d . . . . .
N24 N -0.6434(7) -0.8152(5) 0.2265(6) 0.070(3) Uani 1 1 d . U . . .
H24 H -0.595497 -0.821370 0.244380 0.085 Uiso 1 1 calc R U . . .
N25 N -0.7005(7) -0.5891(3) -0.0063(7) 0.060(3) Uani 1 1 d . . . . .
H25A H -0.719179 -0.575126 -0.049338 0.072 Uiso 1 1 calc R U . . .
H25B H -0.707438 -0.572477 0.030155 0.072 Uiso 1 1 calc R U . . .
N26 N -0.6521(6) -0.6723(3) 0.0919(5) 0.049(2) Uani 1 1 d . . . . .
N27 N -0.5683(8) -0.7073(6) 0.1777(7) 0.086(4) Uani 1 1 d . U . . .
H27 H -0.546051 -0.727248 0.208043 0.103 Uiso 1 1 calc R U . . .
N28 N -0.3673(6) -0.6963(3) -0.1550(10) 0.080(4) Uani 1 1 d . . . . .
H28A H -0.368474 -0.696972 -0.203103 0.096 Uiso 1 1 calc R U . . .
H28B H -0.336087 -0.675080 -0.133575 0.096 Uiso 1 1 calc R U . . .
N29 N -0.4257(6) -0.7088(3) -0.0174(6) 0.063(3) Uani 1 1 d D . . . .
N30 N -0.4157(9) -0.7340(4) 0.0951(6) 0.078(4) Uani 1 1 d D . . . .
H30 H -0.425801 -0.739174 0.136745 0.094 Uiso 1 1 calc R U . . .
N31 N -0.4106(9) -0.9517(4) -0.4523(6) 0.079(4) Uani 1 1 d . U . . .
H31A H -0.432360 -0.927819 -0.474873 0.095 Uiso 1 1 calc R U . . .
H31B H -0.446815 -0.971076 -0.452750 0.095 Uiso 1 1 calc R U . . .
H31C H -0.378401 -0.962128 -0.476269 0.095 Uiso 1 1 calc R U . . .
N32 N -0.2967(14) -0.8423(8) -0.3859(12) 0.138(6) Uani 1 1 d D U . . .
N33 N -0.2984(13) -0.8416(8) -0.4984(13) 0.142(6) Uani 1 1 d D U . . .
H33 H -0.303041 -0.831574 -0.542445 0.170 Uiso 1 1 calc R U . . .
N34 N -0.4772(9) -0.5909(5) -0.4105(7) 0.087(4) Uani 1 1 d . U . . .
H34A H -0.443223 -0.598297 -0.434725 0.104 Uiso 1 1 calc R U . . .
H34B H -0.490008 -0.563428 -0.419526 0.104 Uiso 1 1 calc R U . . .
H34C H -0.519017 -0.607204 -0.426191 0.104 Uiso 1 1 calc R U . . .
N35 N -0.5311(10) -0.5180(5) -0.2854(11) 0.115(5) Uani 1 1 d D U . . .
N36 N -0.5264(10) -0.4643(6) -0.3616(11) 0.117(5) Uani 1 1 d D U . . .
H36 H -0.538608 -0.441715 -0.388910 0.140 Uiso 1 1 calc R U . . .
N37 N -0.9612(9) -0.5598(5) 0.0335(9) 0.085(4) Uani 1 1 d . . . . .
H37A H -0.915101 -0.547965 0.039898 0.102 Uiso 1 1 calc R U . . .
H37B H -0.956683 -0.583072 0.062265 0.102 Uiso 1 1 calc R U . . .
H37C H -0.992360 -0.541031 0.046116 0.102 Uiso 1 1 calc R U . . .
N38 N -0.8921(7) -0.5095(4) -0.1102(9) 0.081(3) Uani 1 1 d D U . . .
N39 N -0.8586(8) -0.4559(5) -0.0443(8) 0.086(4) Uani 1 1 d D U . . .
H39 H -0.832824 -0.435010 -0.018927 0.103 Uiso 1 1 calc R U . . .
N40 N -1.2057(6) -0.8752(5) -0.0013(8) 0.081(4) Uani 1 1 d D U . . .
H40A H -1.221571 -0.889014 -0.045771 0.097 Uiso 1 1 d DR U . . .
H40B H -1.210871 -0.890154 0.033779 0.097 Uiso 1 1 d DR U . . .
H40C H -1.241921 -0.852294 -0.015691 0.097 Uiso 1 1 d R U . . .
N41 N -1.0509(7) -0.8956(5) 0.1695(8) 0.088(4) Uani 1 1 d D U . . .
N42 N -1.1151(9) -0.9230(6) 0.2404(9) 0.101(4) Uani 1 1 d D U . . .
H42 H -1.127106 -0.939018 0.272989 0.122 Uiso 1 1 calc R U . . .
N43 N -0.8310(9) -1.1234(4) -0.1837(9) 0.089(5) Uani 1 1 d . . . . .
H43A H -0.823979 -1.118482 -0.228417 0.107 Uiso 1 1 calc R U . . .
H43B H -0.872845 -1.109549 -0.180267 0.107 Uiso 1 1 calc R U . . .
H43C H -0.836975 -1.151466 -0.178100 0.107 Uiso 1 1 calc R U . . .
N44 N -0.6432(9) -1.1135(4) -0.2216(8) 0.088(4) Uani 1 1 d D U . . .
N45 N -0.6732(11) -1.1649(6) -0.2918(10) 0.113(5) Uani 1 1 d D U . . .
H45 H -0.679897 -1.180879 -0.330785 0.136 Uiso 1 1 calc R U . . .
C1 C -0.6927(5) -0.9495(3) -0.3731(5) 0.0331(18) Uani 1 1 d . . . . .
C2 C -0.7228(6) -0.9932(4) -0.4025(6) 0.045(2) Uani 1 1 d . . . . .
H2 H -0.683918 -1.007194 -0.421704 0.054 Uiso 1 1 calc R U . . .
C3 C -0.7943(7) -0.9884(5) -0.4657(7) 0.061(4) Uani 1 1 d . . . . .
H3A H -0.818281 -1.016362 -0.476597 0.074 Uiso 1 1 calc R U . . .
H3B H -0.779834 -0.979287 -0.509619 0.074 Uiso 1 1 calc R U . . .
C4 C -0.8525(6) -0.9575(4) -0.4531(5) 0.045(2) Uani 1 1 d . . . . .
C5 C -0.8996(7) -0.9336(6) -0.5073(7) 0.067(4) Uani 1 1 d . . . . .
H5 H -0.902069 -0.932530 -0.557801 0.081 Uiso 1 1 calc R U . . .
C6 C -0.9234(6) -0.9245(4) -0.3984(6) 0.049(3) Uani 1 1 d . . . . .
H6A H -0.945920 -0.915093 -0.362202 0.059 Uiso 1 1 calc R U . . .
C7 C -0.6009(6) -0.7581(3) -0.4238(5) 0.040(2) Uani 1 1 d . . . . .
C8 C -0.5676(10) -0.7764(4) -0.4806(8) 0.073(5) Uani 1 1 d . . . . .
H8 H -0.533535 -0.754573 -0.491702 0.087 Uiso 1 1 calc R U . . .
C9 C -0.6281(10) -0.7858(5) -0.5520(6) 0.068(4) Uani 1 1 d . . . . .
H9A H -0.648106 -0.758785 -0.575266 0.082 Uiso 1 1 calc R U . . .
H9B H -0.604186 -0.800464 -0.585541 0.082 Uiso 1 1 calc R U . . .
C10 C -0.6932(10) -0.8122(6) -0.5439(8) 0.084(4) Uani 1 1 d D U . . .
C11 C -0.7654(11) -0.8086(8) -0.5846(11) 0.110(5) Uani 1 1 d D U . . .
H11 H -0.783594 -0.790902 -0.625962 0.132 Uiso 1 1 calc R U . . .
C12 C -0.7614(10) -0.8577(7) -0.4995(11) 0.103(5) Uani 1 1 d D U . . .
H12A H -0.775267 -0.879926 -0.472622 0.123 Uiso 1 1 calc R U . . .
C13 C -0.8305(7) -0.6412(4) -0.3166(6) 0.051(3) Uani 1 1 d . . . . .
C14 C -0.8214(7) -0.6092(4) -0.3733(8) 0.059(3) Uani 1 1 d . . . . .
H14 H -0.844598 -0.581901 -0.365238 0.070 Uiso 1 1 calc R U . . .
C15 C -0.8614(9) -0.6259(7) -0.4516(8) 0.085(6) Uani 1 1 d . . . . .
H15A H -0.915774 -0.620047 -0.461524 0.102 Uiso 1 1 calc R U . . .
H15B H -0.843115 -0.609003 -0.486887 0.102 Uiso 1 1 calc R U . . .
C16 C -0.8528(8) -0.6712(6) -0.4682(7) 0.076(3) Uani 1 1 d D U . . .
C17 C -0.9037(10) -0.6955(6) -0.5136(8) 0.086(4) Uani 1 1 d D U . . .
H17 H -0.953480 -0.688136 -0.540396 0.103 Uiso 1 1 calc R U . . .
C18 C -0.7993(8) -0.7312(5) -0.4685(7) 0.072(3) Uani 1 1 d D U . . .
H18A H -0.765204 -0.754142 -0.459735 0.086 Uiso 1 1 calc R U . . .
C19 C -1.0536(5) -0.7570(3) -0.1918(6) 0.0369(19) Uani 1 1 d . . . . .
C20 C -1.1115(6) -0.7214(4) -0.2119(10) 0.065(4) Uani 1 1 d . . . . .
H20 H -1.151609 -0.726883 -0.187198 0.079 Uiso 1 1 calc R U . . .
C21 C -1.1490(8) -0.7222(6) -0.2974(11) 0.085(6) Uani 1 1 d . . . . .
H21A H -1.182048 -0.747204 -0.309337 0.102 Uiso 1 1 calc R U . . .
H21B H -1.181211 -0.697059 -0.311119 0.102 Uiso 1 1 calc R U . . .
C22 C -1.0948(8) -0.7234(5) -0.3434(9) 0.069(4) Uani 1 1 d . . . . .
C23 C -1.1081(12) -0.7437(7) -0.4112(9) 0.091(6) Uani 1 1 d . . . . .
H23 H -1.150241 -0.760137 -0.436409 0.109 Uiso 1 1 calc R U . . .
C24 C -0.9961(9) -0.7150(5) -0.3801(8) 0.067(4) Uani 1 1 d . . . . .
H24A H -0.946938 -0.708387 -0.382787 0.080 Uiso 1 1 calc R U . . .
C25 C -0.9648(5) -0.9492(3) -0.2217(5) 0.0354(19) Uani 1 1 d . . . . .
C26 C -1.0398(5) -0.9622(3) -0.2171(6) 0.039(2) Uani 1 1 d . . . . .
H26 H -1.039858 -0.992896 -0.205967 0.047 Uiso 1 1 calc R U . . .
C27 C -1.0998(5) -0.9524(4) -0.2911(6) 0.047(3) Uani 1 1 d . . . . .
H27A H -1.095495 -0.974061 -0.327036 0.056 Uiso 1 1 calc R U . . .
H27B H -1.150239 -0.955445 -0.283445 0.056 Uiso 1 1 calc R U . . .
C28 C -1.0958(6) -0.9108(4) -0.3237(6) 0.050(3) Uani 1 1 d . . . . .
C29 C -1.1036(8) -0.9004(5) -0.3948(7) 0.063(3) Uani 1 1 d . . . . .
H29 H -1.110755 -0.919802 -0.434080 0.075 Uiso 1 1 calc R U . . .
C30 C -1.0847(10) -0.8434(5) -0.3312(6) 0.069(4) Uani 1 1 d . . . . .
H30A H -1.076899 -0.814432 -0.319385 0.082 Uiso 1 1 calc R U . . .
C31 C -0.4983(5) -0.9567(3) -0.0868(5) 0.0316(17) Uani 1 1 d . . . . .
C32 C -0.4203(5) -0.9715(3) -0.0877(5) 0.0343(18) Uani 1 1 d . . . . .
H32 H -0.421818 -1.002641 -0.094833 0.041 Uiso 1 1 calc R U . . .
C33 C -0.3631(5) -0.9614(3) -0.0129(6) 0.039(2) Uani 1 1 d . . . . .
H33A H -0.371722 -0.980930 0.024372 0.047 Uiso 1 1 calc R U . . .
H33B H -0.311637 -0.966371 -0.016725 0.047 Uiso 1 1 calc R U . . .
C34 C -0.3684(5) -0.9173(4) 0.0120(5) 0.040(2) Uani 1 1 d . . . . .
C35 C -0.3549(6) -0.9058(4) 0.0834(6) 0.044(2) Uani 1 1 d . . . . .
H35 H -0.342678 -0.923457 0.125276 0.053 Uiso 1 1 calc R U . . .
C36 C -0.3825(6) -0.8499(4) 0.0105(6) 0.044(2) Uani 1 1 d . . . . .
H36A H -0.392660 -0.821560 -0.004800 0.053 Uiso 1 1 calc R U . . .
C37 C -0.7717(5) -0.9340(3) 0.0632(5) 0.0344(19) Uani 1 1 d . . . . .
C38 C -0.7484(6) -0.9765(4) 0.0969(6) 0.044(2) Uani 1 1 d . . . . .
H38 H -0.790015 -0.987712 0.115513 0.053 Uiso 1 1 calc R U . . .
C39 C -0.6781(6) -0.9728(4) 0.1614(6) 0.049(3) Uani 1 1 d . . . . .
H39A H -0.658515 -1.001402 0.175551 0.059 Uiso 1 1 calc R U . . .
H39B H -0.692855 -0.960775 0.203256 0.059 Uiso 1 1 calc R U . . .
C40 C -0.6135(6) -0.9459(4) 0.1491(5) 0.049(3) Uani 1 1 d . . . . .
C41 C -0.5638(9) -0.9220(6) 0.1943(7) 0.075(5) Uani 1 1 d . . . . .
H41 H -0.562922 -0.916145 0.243461 0.090 Uiso 1 1 calc R U . . .
C42 C -0.5344(6) -0.9226(5) 0.0914(7) 0.059(3) Uani 1 1 d . . . . .
H42A H -0.509413 -0.916139 0.055551 0.070 Uiso 1 1 calc R U . . .
C43 C -0.8435(6) -0.7366(3) 0.0853(5) 0.039(2) Uani 1 1 d . . . . .
C44 C -0.8725(8) -0.7483(4) 0.1507(7) 0.056(3) Uani 1 1 d . . . . .
H44 H -0.902713 -0.724176 0.160962 0.067 Uiso 1 1 calc R U . . .
C45 C -0.8078(10) -0.7562(5) 0.2182(6) 0.071(4) Uani 1 1 d . . . . .
H45A H -0.784335 -0.728836 0.235976 0.085 Uiso 1 1 calc R U . . .
H45B H -0.828650 -0.767694 0.256754 0.085 Uiso 1 1 calc R U . . .
C46 C -0.7485(9) -0.7848(5) 0.2099(6) 0.071(5) Uani 1 1 d . . . . .
C47 C -0.6751(9) -0.7836(7) 0.2479(8) 0.078(5) Uani 1 1 d . . . . .
H47 H -0.651459 -0.763344 0.283550 0.094 Uiso 1 1 calc R U . . .
C48 C -0.6939(8) -0.8392(6) 0.1709(8) 0.079(5) Uani 1 1 d . . . . .
H48 H -0.683255 -0.863178 0.145908 0.095 Uiso 1 1 calc R U . . .
C49 C -0.6076(6) -0.6341(3) -0.0403(5) 0.0348(19) Uani 1 1 d . . . . .
C50 C -0.6188(7) -0.5961(4) 0.0057(6) 0.051(3) Uani 1 1 d . . . . .
H50 H -0.596343 -0.570611 -0.010639 0.061 Uiso 1 1 calc R U . . .
C51 C -0.5799(9) -0.6038(5) 0.0871(8) 0.066(3) Uani 1 1 d . U . . .
H51A H -0.600346 -0.583698 0.116163 0.080 Uiso 1 1 calc R U . . .
H51B H -0.525615 -0.597660 0.096434 0.080 Uiso 1 1 calc R U . . .
C52 C -0.5883(9) -0.6484(5) 0.1144(7) 0.069(4) Uani 1 1 d . . . . .
C53 C -0.5398(10) -0.6676(6) 0.1677(10) 0.082(4) Uani 1 1 d . U . . .
H53 H -0.492862 -0.656492 0.195350 0.099 Uiso 1 1 calc R U . . .
C54 C -0.6396(8) -0.7077(5) 0.1287(6) 0.056(3) Uani 1 1 d . . . . .
H54 H -0.674352 -0.730242 0.122754 0.067 Uiso 1 1 calc R U . . .
C55 C -0.3969(5) -0.7692(3) -0.1395(6) 0.041(2) Uani 1 1 d . . . . .
C56 C -0.3356(6) -0.7358(4) -0.1214(10) 0.068(4) Uani 1 1 d . . . . .
H56 H -0.293550 -0.744549 -0.141523 0.081 Uiso 1 1 calc R U . . .
C57 C -0.3057(9) -0.7323(5) -0.0358(9) 0.075(4) Uani 1 1 d . U . . .
H57A H -0.272755 -0.756858 -0.018295 0.090 Uiso 1 1 calc R U . . .
H57B H -0.273541 -0.707009 -0.024550 0.090 Uiso 1 1 calc R U . . .
C58 C -0.3582(7) -0.7301(4) 0.0073(8) 0.066(4) Uani 1 1 d D U . . .
C59 C -0.3567(9) -0.7448(4) 0.0758(8) 0.074(4) Uani 1 1 d D U . . .
H59 H -0.316762 -0.761044 0.105621 0.089 Uiso 1 1 calc R U . . .
C60 C -0.4583(8) -0.7129(4) 0.0363(6) 0.061(3) Uani 1 1 d D . . . .
H60 H -0.506759 -0.702000 0.033577 0.074 Uiso 1 1 calc R U . . .
C61 C -0.4145(8) -0.9119(5) -0.3433(7) 0.061(4) Uani 1 1 d . . . . .
C62 C -0.3680(9) -0.9419(6) -0.3746(8) 0.077(4) Uani 1 1 d . U . . .
H62 H -0.358815 -0.968365 -0.345150 0.093 Uiso 1 1 calc R U . . .
C63 C -0.2868(8) -0.9179(7) -0.3678(11) 0.086(5) Uani 1 1 d . U . . .
H63A H -0.264648 -0.909451 -0.316195 0.103 Uiso 1 1 calc R U . . .
H63B H -0.252018 -0.938323 -0.380259 0.103 Uiso 1 1 calc R U . . .
C64 C -0.2911(12) -0.8813(8) -0.4134(12) 0.113(5) Uani 1 1 d D U . . .
C65 C -0.2930(12) -0.8819(8) -0.4864(12) 0.114(5) Uani 1 1 d D U . . .
H65 H -0.290908 -0.904607 -0.518102 0.136 Uiso 1 1 calc R U . . .
C66 C -0.2969(16) -0.8158(9) -0.4427(15) 0.133(6) Uani 1 1 d D U . . .
H66 H -0.296211 -0.785972 -0.442545 0.160 Uiso 1 1 calc R U . . .
C67 C -0.5004(7) -0.6178(3) -0.2998(7) 0.051(3) Uani 1 1 d . . . . .
C68 C -0.4440(9) -0.5971(5) -0.3316(9) 0.074(5) Uani 1 1 d . . . . .
H68 H -0.401219 -0.617151 -0.325588 0.089 Uiso 1 1 calc R U . . .
C69 C -0.4113(8) -0.5562(5) -0.2928(8) 0.061(3) Uani 1 1 d . . . . .
H69A H -0.393221 -0.561120 -0.239385 0.074 Uiso 1 1 calc R U . . .
H69B H -0.367936 -0.547205 -0.309849 0.074 Uiso 1 1 calc R U . . .
C70 C -0.4694(11) -0.5227(5) -0.3084(10) 0.090(4) Uani 1 1 d D U . . .
C71 C -0.4655(11) -0.4893(6) -0.3552(11) 0.098(5) Uani 1 1 d D U . . .
H71 H -0.426976 -0.484901 -0.378471 0.118 Uiso 1 1 calc R U . . .
C72 C -0.5649(12) -0.4814(7) -0.3171(13) 0.121(6) Uani 1 1 d D U . . .
H72 H -0.609047 -0.469631 -0.309057 0.145 Uiso 1 1 calc R U . . .
C73 C -0.9389(8) -0.6002(4) -0.0685(10) 0.061(3) Uani 1 1 d . . . . .
C74 C -0.9926(9) -0.5719(5) -0.0441(11) 0.080(5) Uani 1 1 d . . . . .
H74 H -1.039626 -0.588340 -0.048075 0.096 Uiso 1 1 calc R U . . .
C75 C -1.0147(8) -0.5322(5) -0.0945(11) 0.078(5) Uani 1 1 d . . . . .
H75A H -1.031402 -0.540776 -0.146494 0.094 Uiso 1 1 calc R U . . .
H75B H -1.056430 -0.516942 -0.082763 0.094 Uiso 1 1 calc R U . . .
C76 C -0.9466(9) -0.5044(5) -0.0811(10) 0.078(4) Uani 1 1 d D U . . .
C77 C -0.9277(8) -0.4680(5) -0.0427(10) 0.077(4) Uani 1 1 d D U . . .
H77 H -0.958545 -0.453352 -0.018604 0.093 Uiso 1 1 calc R U . . .
C78 C -0.8351(9) -0.4809(6) -0.0910(11) 0.087(4) Uani 1 1 d D U . . .
H78 H -0.790633 -0.478948 -0.106381 0.104 Uiso 1 1 calc R U . . .
C79 C -1.0758(7) -0.8571(5) 0.0047(7) 0.059(3) Uani 1 1 d D U . . .
C80 C -1.1463(7) -0.8434(5) 0.0284(8) 0.064(3) Uani 1 1 d D . . . .
H80 H -1.164406 -0.816660 0.001599 0.077 Uiso 1 1 calc R U . . .
C81 C -1.1376(10) -0.8345(6) 0.1071(8) 0.079(5) Uani 1 1 d D . . . .
H81A H -1.185309 -0.822357 0.111616 0.094 Uiso 1 1 calc R U . . .
H81B H -1.098095 -0.812911 0.123708 0.094 Uiso 1 1 calc R U . . .
C82 C -1.1176(8) -0.8721(6) 0.1583(9) 0.084(4) Uani 1 1 d D U . . .
C83 C -1.1589(10) -0.8903(7) 0.1989(10) 0.099(4) Uani 1 1 d D U . . .
H83 H -1.208257 -0.882514 0.199270 0.119 Uiso 1 1 calc R U . . .
C84 C -1.0499(10) -0.9246(7) 0.2193(10) 0.098(4) Uani 1 1 d D U . . .
H84 H -1.009866 -0.943744 0.238042 0.117 Uiso 1 1 calc R U . . .
C85 C -0.7479(8) -1.0634(4) -0.1395(7) 0.054(3) Uani 1 1 d . . . . .
C86 C -0.7659(10) -1.1085(5) -0.1269(9) 0.076(5) Uani 1 1 d . . . . .
H86 H -0.779244 -1.109595 -0.079526 0.091 Uiso 1 1 calc R U . . .
C87 C -0.7008(10) -1.1386(5) -0.1204(10) 0.076(4) Uani 1 1 d . U . . .
H87A H -0.656877 -1.128913 -0.080855 0.091 Uiso 1 1 calc R U . . .
H87B H -0.714965 -1.166856 -0.106992 0.091 Uiso 1 1 calc R U . . .
C88 C -0.6798(11) -1.1414(4) -0.1892(8) 0.085(4) Uani 1 1 d D U . . .
C89 C -0.6972(11) -1.1755(5) -0.2348(9) 0.097(5) Uani 1 1 d D U . . .
H89 H -0.720975 -1.200897 -0.227277 0.116 Uiso 1 1 calc R U . . .
C90 C -0.6393(10) -1.1291(5) -0.2848(9) 0.079(4) Uani 1 1 d D U . . .
H90 H -0.616150 -1.116540 -0.318291 0.095 Uiso 1 1 calc R U . . .
Cl2 Cl -0.87850(13) -0.81218(8) -0.36894(11) 0.0375(5) Uani 1 1 d . U . . .
O31 O -0.9266(5) -0.8107(3) -0.4403(4) 0.059(2) Uani 1 1 d . U . . .
O32 O -0.8186(6) -0.8410(4) -0.3647(7) 0.088(4) Uani 1 1 d . U . . .
O33 O -0.9233(9) -0.8281(5) -0.3250(7) 0.110(5) Uani 1 1 d . U . . .
O34 O -0.8496(5) -0.7717(3) -0.3435(5) 0.056(2) Uani 1 1 d . U . . .
Cl3 Cl -0.57495(12) -0.80736(7) 0.04227(11) 0.0321(4) Uani 1 1 d . U . . .
O35 O -0.5249(6) -0.8048(4) 0.1142(5) 0.070(3) Uani 1 1 d . U . . .
O36 O -0.6326(8) -0.8368(5) 0.0377(8) 0.107(5) Uani 1 1 d . U . . .
O37 O -0.6079(11) -0.7668(5) 0.0174(9) 0.129(6) Uani 1 1 d . U . . .
O38 O -0.5362(8) -0.8125(7) -0.0084(8) 0.118(5) Uani 1 1 d . U . . .
Cl4 Cl -0.51925(17) -1.02880(10) -0.27294(19) 0.0569(7) Uani 1 1 d D U . . .
O39 O -0.5654(10) -1.0542(6) -0.3263(10) 0.148(7) Uani 1 1 d D U . . .
O40 O -0.5122(9) -0.9903(4) -0.3016(8) 0.112(4) Uani 1 1 d D U . . .
O41 O -0.4495(8) -1.0454(6) -0.2416(9) 0.122(5) Uani 1 1 d D U . . .
O42 O -0.5523(8) -1.0225(5) -0.2163(8) 0.113(5) Uani 1 1 d D U . . .
Cl5 Cl -0.3736(3) -0.7338(2) -0.3413(4) 0.1117(18) Uani 1 1 d D U . . .
O43 O -0.3564(14) -0.7339(8) -0.4057(11) 0.185(9) Uani 1 1 d D U . . .
O44 O -0.4392(11) -0.7070(8) -0.3487(12) 0.175(8) Uani 1 1 d D U . . .
O45 O -0.3142(12) -0.7135(9) -0.2903(14) 0.208(10) Uani 1 1 d D U . . .
O46 O -0.3927(14) -0.7718(7) -0.3174(13) 0.195(9) Uani 1 1 d D U . . .
Cl6 Cl -0.6662(4) -0.53688(14) -0.1816(3) 0.1112(18) Uani 1 1 d D U . . .
O47 O -0.6840(11) -0.5254(6) -0.2591(8) 0.136(6) Uani 1 1 d D U . . .
O49 O -0.5844(11) -0.5384(9) -0.1533(15) 0.227(11) Uani 1 1 d D U . . .
O50 O -0.6968(10) -0.5769(4) -0.1728(9) 0.118(5) Uani 1 1 d D U . . .
O72 O -0.6895(14) -0.5054(6) -0.1443(12) 0.178(8) Uani 1 1 d D U . . .
Cl7 Cl -1.0756(4) -0.7214(2) 0.0045(4) 0.124(2) Uani 1 1 d D U . . .
O51 O -1.1277(14) -0.6952(8) -0.0234(17) 0.230(12) Uani 1 1 d D U . . .
O52 O -1.0114(8) -0.7096(6) 0.0040(9) 0.143(6) Uani 1 1 d D U . . .
O53 O -1.0841(13) -0.7390(8) 0.0671(12) 0.180(9) Uani 1 1 d D U . . .
O54 O -1.0824(14) -0.7556(7) -0.0393(13) 0.192(9) Uani 1 1 d D U . . .
Cl8 Cl -0.91982(15) -0.99396(11) -0.0531(2) 0.0623(9) Uani 1 1 d . . . . .
Cl9 Cl -0.4745(8) -0.8840(5) -0.5672(7) 0.235(6) Uani 1 1 d . . . . .
Cl10 Cl -0.7591(5) -0.9360(3) -0.6650(4) 0.130(2) Uani 1 1 d D U . . .
O55 O -0.6995(16) -0.9583(11) -0.6168(19) 0.300(15) Uani 1 1 d D U . . .
O56 O -0.793(2) -0.9137(11) -0.6148(18) 0.301(15) Uani 1 1 d D U . . .
O57 O -0.7261(19) -0.9040(10) -0.6971(18) 0.258(14) Uani 1 1 d D U . . .
O58 O -0.8218(9) -0.9616(6) -0.6980(7) 0.129(5) Uani 1 1 d D U . . .
Cl11 Cl -0.22378(16) -1.00693(9) -0.1509(2) 0.0663(9) Uani 1 1 d D U . . .
O59 O -0.2801(11) -1.0177(7) -0.2185(10) 0.178(8) Uani 1 1 d D U . . .
O60 O -0.2560(12) -1.0279(5) -0.1052(11) 0.149(6) Uani 1 1 d D U . . .
O61 O -0.1559(6) -1.0233(4) -0.1597(9) 0.106(4) Uani 1 1 d D U . . .
O62 O -0.2240(5) -0.9630(3) -0.1478(8) 0.083(3) Uani 1 1 d D U . . .
Cl12 Cl -0.2253(2) -0.60525(12) -0.1322(4) 0.0913(13) Uani 1 1 d D U . . .
O63 O -0.2304(9) -0.6389(5) -0.1768(10) 0.130(5) Uani 1 1 d D U . . .
O64 O -0.2250(17) -0.6141(9) -0.0608(11) 0.234(11) Uani 1 1 d D U . . .
O65 O -0.2941(7) -0.5886(5) -0.1388(10) 0.116(5) Uani 1 1 d D U . . .
O66 O -0.1669(10) -0.5811(8) -0.1221(14) 0.182(9) Uani 1 1 d D U . . .
Cl13 Cl -0.4558(5) -0.7777(4) 0.3407(5) 0.184(4) Uani 1 1 d . U . . .
Cl14 Cl -1.1326(6) -0.6403(3) -0.5961(5) 0.180(4) Uani 1 1 d D U . . .
O67 O -1.0582(13) -0.6279(9) -0.5527(15) 0.233(11) Uani 1 1 d D U . . .
O68 O -1.1537(18) -0.6823(7) -0.5863(17) 0.251(13) Uani 1 1 d D U . . .
O69 O -1.177(2) -0.6206(12) -0.5433(18) 0.305(16) Uani 1 1 d D U . . .
O70 O -1.1643(10) -0.6153(5) -0.6584(9) 0.128(5) Uani 1 1 d D U . . .
Cl15 Cl -0.9839(9) -0.8156(6) -0.6815(7) 0.248(6) Uani 1 1 d . U . . .
O11W O -0.8697(13) -0.5677(7) -0.2301(12) 0.156(8) Uiso 1 1 d D . . . .
O12W O -0.9248(9) -0.6332(5) 0.1243(9) 0.113(5) Uiso 1 1 d . . . . .
O13W O -0.2370(8) -0.8122(5) -0.2172(8) 0.099(4) Uiso 1 1 d . . . . .
O14W O -0.3116(9) -0.8867(6) 0.3074(9) 0.116(5) Uiso 1 1 d . . . . .
O15W O -0.9542(11) -1.0614(6) -0.2051(11) 0.133(6) Uiso 1 1 d . . . . .
O16W O -0.5529(11) -0.9779(6) -0.4629(10) 0.135(6) Uiso 1 1 d D . . . .
O17W O -0.6229(7) -1.0572(4) -0.5173(7) 0.083(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd3 3.7752(3) . ?
Nd1 Nd4 3.8992(3) . ?
Nd1 Nd13 3.8739(2) . ?
Nd1 Nd14 3.7849(2) . ?
Nd1 O1 2.521(6) . ?
Nd1 O1Q 2.426(6) . ?
Nd1 O2Q 2.470(5) . ?
Nd1 O3Q 2.436(6) . ?
Nd1 O11 2.535(6) . ?
Nd1 O17Q 2.462(5) . ?
Nd1 O18Q 2.403(6) . ?
Nd1 O20Q 2.475(6) . ?
Nd2 Nd3 4.0299(3) . ?
Nd2 Nd4 3.7685(2) . ?
Nd2 O1Q 2.434(6) . ?
Nd2 O1W 2.753(11) . ?
Nd2 O2 2.490(7) . ?
Nd2 O3 2.545(6) . ?
Nd2 O3Q 2.439(6) . ?
Nd2 O4Q 2.457(6) . ?
Nd2 O21 2.402(7) . ?
Nd2 N4 2.614(11) . ?
Nd2 N5 2.562(12) . ?
Nd3 Nd4 4.0143(2) . ?
Nd3 O2Q 2.454(5) . ?
Nd3 O2W 2.623(7) . ?
Nd3 O3Q 2.466(6) . ?
Nd3 O4Q 2.446(6) . ?
Nd3 O11 2.591(6) . ?
Nd3 O20 2.462(7) . ?
Nd3 O22 2.519(7) . ?
Nd3 N16 2.599(8) . ?
Nd3 N17 2.657(8) . ?
Nd4 Nd6 3.7930(2) . ?
Nd4 Nd7 3.9077(2) . ?
Nd4 O1Q 2.463(6) . ?
Nd4 O2Q 2.452(6) . ?
Nd4 O3 2.573(6) . ?
Nd4 O4Q 2.516(5) . ?
Nd4 O5Q 2.422(6) . ?
Nd4 O6Q 2.487(6) . ?
Nd4 O7Q 2.445(6) . ?
Nd4 O19 2.515(6) . ?
Nd5 Nd6 4.0641(3) . ?
Nd5 Nd7 3.7730(3) . ?
Nd5 O3W 2.660(10) . ?
Nd5 O4 2.510(8) . ?
Nd5 O5 2.572(7) . ?
Nd5 O5Q 2.463(6) . ?
Nd5 O7Q 2.461(7) . ?
Nd5 O8Q 2.451(6) . ?
Nd5 O23 2.433(7) . ?
Nd5 N7 2.639(10) . ?
Nd5 N8 2.576(10) . ?
Nd6 Nd7 4.0109(3) . ?
Nd6 O4W 2.593(7) . ?
Nd6 O6Q 2.467(6) . ?
Nd6 O7Q 2.476(6) . ?
Nd6 O8Q 2.451(6) . ?
Nd6 O18 2.483(7) . ?
Nd6 O19 2.589(6) . ?
Nd6 O24 2.467(8) . ?
Nd6 N28 2.620(10) . ?
Nd6 N29 2.645(10) . ?
Nd7 Nd9 3.7633(2) . ?
Nd7 Nd10 3.90009(19) . ?
Nd7 O5 2.497(6) . ?
Nd7 O5Q 2.478(6) . ?
Nd7 O6Q 2.412(6) . ?
Nd7 O8Q 2.491(6) . ?
Nd7 O9Q 2.431(6) . ?
Nd7 O10Q 2.468(6) . ?
Nd7 O11Q 2.494(6) . ?
Nd7 O17 2.490(6) . ?
Nd8 Nd9 4.0655(2) . ?
Nd8 Nd10 3.7818(2) . ?
Nd8 O5W 2.579(9) . ?
Nd8 O6 2.501(9) . ?
Nd8 O7 2.614(7) . ?
Nd8 O9Q 2.463(6) . ?
Nd8 O11Q 2.456(7) . ?
Nd8 O12Q 2.469(7) . ?
Nd8 O25 2.427(9) . ?
Nd8 N10 2.645(10) . ?
Nd8 N11 2.603(13) . ?
Nd9 Nd10 3.9959(3) . ?
Nd9 O6W 2.655(8) . ?
Nd9 O10Q 2.472(5) . ?
Nd9 O11Q 2.465(7) . ?
Nd9 O12Q 2.451(7) . ?
Nd9 O16 2.487(8) . ?
Nd9 O17 2.578(6) . ?
Nd9 O26 2.463(9) . ?
Nd9 N25 2.648(10) . ?
Nd9 N26 2.597(10) . ?
Nd10 Nd12 3.7823(2) . ?
Nd10 Nd13 3.8870(3) . ?
Nd10 O7 2.550(6) . ?
Nd10 O9Q 2.463(6) . ?
Nd10 O10Q 2.417(6) . ?
Nd10 O12Q 2.454(6) . ?
Nd10 O13Q 2.410(6) . ?
Nd10 O14Q 2.474(6) . ?
Nd10 O15 2.539(6) . ?
Nd10 O15Q 2.461(6) . ?
Nd11 Nd12 4.0065(3) . ?
Nd11 Nd13 3.7403(3) . ?
Nd11 O8 2.480(7) . ?
Nd11 O9 2.553(6) . ?
Nd11 O13Q 2.428(6) . ?
Nd11 O15Q 2.431(6) . ?
Nd11 O16Q 2.421(6) . ?
Nd11 O27 2.407(7) . ?
Nd11 N13 2.586(8) . ?
Nd11 N14 2.622(9) . ?
Nd12 Nd13 4.0240(3) . ?
Nd12 O7W 2.599(9) . ?
Nd12 O14 2.489(7) . ?
Nd12 O14Q 2.474(6) . ?
Nd12 O15 2.590(6) . ?
Nd12 O15Q 2.468(6) . ?
Nd12 O16Q 2.452(6) . ?
Nd12 O28 2.499(9) . ?
Nd12 N22 2.640(10) . ?
Nd12 N23 2.611(10) . ?
Nd13 Nd15 3.77385(19) . ?
Nd13 Cl1 3.265(2) . ?
Nd13 O9 2.562(6) . ?
Nd13 O13 2.512(6) . ?
Nd13 O13Q 2.459(6) . ?
Nd13 O14Q 2.420(6) . ?
Nd13 O16Q 2.509(6) . ?
Nd13 O17Q 2.427(5) . ?
Nd13 O18Q 2.480(6) . ?
Nd13 O19Q 2.466(7) . ?
Nd14 Nd15 4.0403(3) . ?
Nd14 O1 2.581(6) . ?
Nd14 O8W 2.625(8) . ?
Nd14 O10 2.470(7) . ?
Nd14 O17Q 2.465(5) . ?
Nd14 O19Q 2.450(7) . ?
Nd14 O20Q 2.452(6) . ?
Nd14 O29 2.478(8) . ?
Nd14 N1 2.632(9) . ?
Nd14 N2 2.605(9) . ?
Nd15 O9W 2.789(11) . ?
Nd15 O12 2.505(6) . ?
Nd15 O13 2.594(6) . ?
Nd15 O18Q 2.445(6) . ?
Nd15 O19Q 2.443(6) . ?
Nd15 O20Q 2.457(6) . ?
Nd15 O30 2.407(8) . ?
Nd15 N19 2.592(9) . ?
Nd15 N20 2.581(9) . ?
O1 C1 1.278(10) . ?
O1Q H1Q 1.0000 . ?
O1W H1WA 0.9297 . ?
O1W H1WB 0.9319 . ?
O2 C1 1.234(12) . ?
O2Q H2Q 1.0000 . ?
O2W H2WA 0.9040 . ?
O2W H2WB 0.9028 . ?
O3 C7 1.273(11) . ?
O3Q H3Q 1.0000 . ?
O3W H3WA 0.9413 . ?
O3W H3WB 0.9417 . ?
O4 C7 1.265(13) . ?
O4Q H4Q 1.0000 . ?
O4W H4WA 0.8697 . ?
O4W H4WB 0.8705 . ?
O5 C13 1.230(13) . ?
O5Q H5Q 1.0000 . ?
O5W H5WA 0.9674 . ?
O5W H5WB 0.9663 . ?
O6 C13 1.248(15) . ?
O6Q H6Q 1.0000 . ?
O6W H6WA 1.0230 . ?
O6W H6WB 1.0301 . ?
O7 C19 1.243(11) . ?
O7Q H7Q 1.0000 . ?
O7W H7WA 0.9942 . ?
O7W H7WB 0.9983 . ?
O8 C19 1.266(13) . ?
O8Q H8Q 1.0000 . ?
O8W H8WA 0.8860 . ?
O8W H8WB 0.8884 . ?
O9 C25 1.259(12) . ?
O9Q H9Q 1.0000 . ?
O9W H9WA 0.8687 . ?
O9W H9WB 0.8701 . ?
O10 C25 1.270(12) . ?
O10Q H10Q 1.0000 . ?
O11 C31 1.262(11) . ?
O11Q H11Q 1.0000 . ?
O12 C31 1.263(11) . ?
O12Q H12Q 1.0000 . ?
O13 C37 1.281(11) . ?
O13Q H13Q 1.0000 . ?
O14 C37 1.241(12) . ?
O14Q H14Q 1.0000 . ?
O15 C43 1.243(11) . ?
O15Q H15Q 1.0000 . ?
O16 C43 1.259(13) . ?
O16Q H16Q 1.0000 . ?
O17 C49 1.256(11) . ?
O17Q H17Q 1.0000 . ?
O18 C49 1.269(12) . ?
O18Q H18Q 1.0000 . ?
O19 C55 1.247(12) . ?
O19Q H19Q 1.0000 . ?
O20 C55 1.257(13) . ?
O20Q H20Q 1.0000 . ?
O21 C61 1.245(13) . ?
O22 C61 1.253(15) . ?
O23 C67 1.239(15) . ?
O24 C67 1.280(15) . ?
O25 C73 1.235(19) . ?
O26 C73 1.262(18) . ?
O27 C79 1.251(15) . ?
O28 C79 1.318(16) . ?
O29 C85 1.234(15) . ?
O30 C85 1.263(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.454(15) . ?
N2 C4 1.381(14) . ?
N2 C6 1.305(15) . ?
N3 H3 0.8800 . ?
N3 C5 1.42(2) . ?
N3 C6 1.374(15) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C8 1.43(2) . ?
N5 C10 1.381(17) . ?
N5 C12 1.358(19) . ?
N6 H6 0.8800 . ?
N6 C11 1.38(2) . ?
N6 C12 1.368(19) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C14 1.485(16) . ?
N8 C16 1.387(18) . ?
N8 C18 1.317(17) . ?
N9 H9 0.8800 . ?
N9 C17 1.281(19) . ?
N9 C18 1.359(17) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C20 1.483(18) . ?
N11 C22 1.39(2) . ?
N11 C24 1.349(19) . ?
N12 H12 0.8800 . ?
N12 C23 1.32(3) . ?
N12 C24 1.31(2) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 C26 1.514(13) . ?
N14 C28 1.400(17) . ?
N14 C30 1.289(17) . ?
N15 H15 0.8800 . ?
N15 C29 1.30(2) . ?
N15 C30 1.378(17) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 C32 1.446(12) . ?
N17 C34 1.378(14) . ?
N17 C36 1.320(14) . ?
N18 H18 0.8800 . ?
N18 C35 1.341(17) . ?
N18 C36 1.371(15) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C38 1.478(16) . ?
N20 C40 1.448(13) . ?
N20 C42 1.342(16) . ?
N21 H21 0.8800 . ?
N21 C41 1.336(19) . ?
N21 C42 1.359(15) . ?
N22 H22A 0.9100 . ?
N22 H22B 0.9100 . ?
N22 C44 1.437(16) . ?
N23 C46 1.41(2) . ?
N23 C48 1.35(2) . ?
N24 H24 0.8800 . ?
N24 C47 1.29(2) . ?
N24 C48 1.421(19) . ?
N25 H25A 0.9100 . ?
N25 H25B 0.9100 . ?
N25 C50 1.484(18) . ?
N26 C52 1.370(16) . ?
N26 C54 1.311(17) . ?
N27 H27 0.8800 . ?
N27 C53 1.40(2) . ?
N27 C54 1.389(17) . ?
N28 H28A 0.9100 . ?
N28 H28B 0.9100 . ?
N28 C56 1.458(19) . ?
N29 C58 1.383(14) . ?
N29 C60 1.333(17) . ?
N30 H30 0.8800 . ?
N30 C59 1.293(18) . ?
N30 C60 1.355(14) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
N31 C62 1.50(2) . ?
N32 C64 1.36(2) . ?
N32 C66 1.37(2) . ?
N33 H33 0.8800 . ?
N33 C65 1.30(2) . ?
N33 C66 1.34(2) . ?
N34 H34A 0.9100 . ?
N34 H34B 0.9100 . ?
N34 H34C 0.9100 . ?
N34 C68 1.47(2) . ?
N35 C70 1.34(2) . ?
N35 C72 1.38(2) . ?
N36 H36 0.8800 . ?
N36 C71 1.36(2) . ?
N36 C72 1.36(2) . ?
N37 H37A 0.9100 . ?
N37 H37B 0.9100 . ?
N37 H37C 0.9100 . ?
N37 C74 1.48(2) . ?
N38 C76 1.293(16) . ?
N38 C78 1.366(18) . ?
N39 H39 0.8800 . ?
N39 C77 1.344(17) . ?
N39 C78 1.354(17) . ?
N40 H40A 0.9258 . ?
N40 H40B 0.8483 . ?
N40 H40C 0.9757 . ?
N40 C80 1.486(15) . ?
N41 C82 1.410(18) . ?
N41 C84 1.318(19) . ?
N42 H42 0.8800 . ?
N42 C83 1.42(2) . ?
N42 C84 1.376(18) . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
N43 C86 1.46(2) . ?
N44 C88 1.37(2) . ?
N44 C90 1.324(18) . ?
N45 H45 0.8800 . ?
N45 C89 1.33(2) . ?
N45 C90 1.291(19) . ?
C1 C2 1.543(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.528(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(18) . ?
C4 C5 1.379(18) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.504(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.53(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.51(2) . ?
C10 C11 1.35(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.530(16) . ?
C14 H14 1.0000 . ?
C14 C15 1.56(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.50(3) . ?
C16 C17 1.333(17) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.535(14) . ?
C20 H20 1.0000 . ?
C20 C21 1.58(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.51(2) . ?
C22 C23 1.40(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.477(12) . ?
C26 H26 1.0000 . ?
C26 C27 1.562(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.473(19) . ?
C28 C29 1.362(18) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.527(12) . ?
C32 H32 1.0000 . ?
C32 C33 1.551(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.494(16) . ?
C34 C35 1.363(15) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.508(13) . ?
C38 H38 1.0000 . ?
C38 C39 1.524(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.541(17) . ?
C40 C41 1.31(2) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.535(14) . ?
C44 H44 1.0000 . ?
C44 C45 1.51(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.47(3) . ?
C46 C47 1.35(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.541(14) . ?
C50 H50 1.0000 . ?
C50 C51 1.535(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.54(2) . ?
C52 C53 1.30(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.521(13) . ?
C56 H56 1.0000 . ?
C56 C57 1.57(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.44(2) . ?
C58 C59 1.379(19) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.515(15) . ?
C62 H62 1.0000 . ?
C62 C63 1.66(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.44(3) . ?
C64 C65 1.38(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.500(15) . ?
C68 H68 1.0000 . ?
C68 C69 1.534(19) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.49(2) . ?
C70 C71 1.403(19) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.509(18) . ?
C74 H74 1.0000 . ?
C74 C75 1.57(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.50(2) . ?
C76 C77 1.362(18) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.559(16) . ?
C80 H80 1.0000 . ?
C80 C81 1.489(17) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.522(19) . ?
C82 C83 1.361(18) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.511(17) . ?
C86 H86 1.0000 . ?
C86 C87 1.52(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.47(3) . ?
C88 C89 1.371(18) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
Cl2 O31 1.401(7) . ?
Cl2 O32 1.425(12) . ?
Cl2 O33 1.427(13) . ?
Cl2 O34 1.427(9) . ?
Cl3 O35 1.426(8) . ?
Cl3 O36 1.404(13) . ?
Cl3 O37 1.449(16) . ?
Cl3 O38 1.365(13) . ?
Cl4 O39 1.389(12) . ?
Cl4 O40 1.363(13) . ?
Cl4 O41 1.369(12) . ?
Cl4 O42 1.396(13) . ?
Cl5 O43 1.351(16) . ?
Cl5 O44 1.459(18) . ?
Cl5 O45 1.404(17) . ?
Cl5 O46 1.373(16) . ?
Cl6 O47 1.465(14) . ?
Cl6 O49 1.462(17) . ?
Cl6 O50 1.422(14) . ?
Cl6 O72 1.367(16) . ?
Cl7 O51 1.275(16) . ?
Cl7 O52 1.250(14) . ?
Cl7 O53 1.366(16) . ?
Cl7 O54 1.356(16) . ?
Cl10 O55 1.41(2) . ?
Cl10 O56 1.47(2) . ?
Cl10 O57 1.41(2) . ?
Cl10 O58 1.416(15) . ?
Cl11 O59 1.452(13) . ?
Cl11 O60 1.361(12) . ?
Cl11 O61 1.414(10) . ?
Cl11 O62 1.400(9) . ?
Cl12 O63 1.353(14) . ?
Cl12 O64 1.387(18) . ?
Cl12 O65 1.355(13) . ?
Cl12 O66 1.296(15) . ?
Cl14 O67 1.449(19) . ?
Cl14 O68 1.418(19) . ?
Cl14 O69 1.59(2) . ?
Cl14 O70 1.413(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nd3 Nd1 Nd4 63.053(1) . . ?
Nd3 Nd1 Nd13 145.425(3) . . ?
Nd3 Nd1 Nd14 143.792(2) . . ?
Nd13 Nd1 Nd4 107.189(3) . . ?
Nd14 Nd1 Nd4 145.236(2) . . ?
Nd14 Nd1 Nd13 62.997(4) . . ?
O1 Nd1 Nd3 113.81(13) . . ?
O1 Nd1 Nd4 116.75(14) . . ?
O1 Nd1 Nd13 100.28(13) . . ?
O1 Nd1 Nd14 42.73(13) . . ?
O1 Nd1 O11 115.2(2) . . ?
O1Q Nd1 Nd3 82.15(13) . . ?
O1Q Nd1 Nd4 37.45(13) . . ?
O1Q Nd1 Nd13 110.59(14) . . ?
O1Q Nd1 Nd14 111.49(13) . . ?
O1Q Nd1 O1 79.8(2) . . ?
O1Q Nd1 O2Q 72.89(19) . . ?
O1Q Nd1 O3Q 69.3(2) . . ?
O1Q Nd1 O11 125.24(19) . . ?
O1Q Nd1 O17Q 91.40(19) . . ?
O1Q Nd1 O20Q 145.12(19) . . ?
O2Q Nd1 Nd3 39.79(13) . . ?
O2Q Nd1 Nd4 37.45(14) . . ?
O2Q Nd1 Nd13 111.41(13) . . ?
O2Q Nd1 Nd14 173.62(13) . . ?
O2Q Nd1 O1 143.64(19) . . ?
O2Q Nd1 O11 65.77(19) . . ?
O2Q Nd1 O20Q 138.11(19) . . ?
O3Q Nd1 Nd3 39.93(13) . . ?
O3Q Nd1 Nd4 76.22(14) . . ?
O3Q Nd1 Nd13 174.48(13) . . ?
O3Q Nd1 Nd14 111.70(13) . . ?
O3Q Nd1 O1 74.23(18) . . ?
O3Q Nd1 O2Q 73.97(19) . . ?
O3Q Nd1 O11 66.0(2) . . ?
O3Q Nd1 O17Q 137.67(19) . . ?
O3Q Nd1 O20Q 100.34(19) . . ?
O11 Nd1 Nd3 43.14(13) . . ?
O11 Nd1 Nd4 100.97(13) . . ?
O11 Nd1 Nd13 116.90(14) . . ?
O11 Nd1 Nd14 113.26(13) . . ?
O17Q Nd1 Nd3 173.53(13) . . ?
O17Q Nd1 Nd4 111.26(13) . . ?
O17Q Nd1 Nd13 37.27(13) . . ?
O17Q Nd1 Nd14 39.85(13) . . ?
O17Q Nd1 O1 65.21(18) . . ?
O17Q Nd1 O2Q 137.42(18) . . ?
O17Q Nd1 O11 143.32(19) . . ?
O17Q Nd1 O20Q 73.90(18) . . ?
O18Q Nd1 Nd3 111.02(13) . . ?
O18Q Nd1 Nd4 110.78(14) . . ?
O18Q Nd1 Nd13 38.20(14) . . ?
O18Q Nd1 Nd14 82.46(13) . . ?
O18Q Nd1 O1 125.15(19) . . ?
O18Q Nd1 O1Q 136.8(2) . . ?
O18Q Nd1 O2Q 91.18(19) . . ?
O18Q Nd1 O3Q 145.2(2) . . ?
O18Q Nd1 O11 79.2(2) . . ?
O18Q Nd1 O17Q 73.44(19) . . ?
O18Q Nd1 O20Q 69.8(2) . . ?
O20Q Nd1 Nd3 111.82(13) . . ?
O20Q Nd1 Nd4 174.82(13) . . ?
O20Q Nd1 Nd13 76.55(13) . . ?
O20Q Nd1 Nd14 39.58(13) . . ?
O20Q Nd1 O1 65.4(2) . . ?
O20Q Nd1 O11 73.98(18) . . ?
Nd1 Nd2 Nd3 56.312(6) . . ?
Nd4 Nd2 Nd1 60.449(5) . . ?
Nd4 Nd2 Nd3 61.856(4) . . ?
O1Q Nd2 Nd1 35.17(14) . . ?
O1Q Nd2 Nd3 76.66(14) . . ?
O1Q Nd2 Nd4 39.98(13) . . ?
O1Q Nd2 O1W 144.6(3) . . ?
O1Q Nd2 O2 88.9(2) . . ?
O1Q Nd2 O3 66.36(19) . . ?
O1Q Nd2 O3Q 69.1(2) . . ?
O1Q Nd2 O4Q 75.41(19) . . ?
O1Q Nd2 N4 128.0(3) . . ?
O1Q Nd2 N5 91.3(4) . . ?
O1W Nd2 Nd1 135.6(3) . . ?
O1W Nd2 Nd3 131.6(3) . . ?
O1W Nd2 Nd4 161.6(3) . . ?
O2 Nd2 Nd1 72.30(14) . . ?
O2 Nd2 Nd3 108.35(16) . . ?
O2 Nd2 Nd4 128.32(14) . . ?
O2 Nd2 O1W 64.0(3) . . ?
O2 Nd2 O3 138.2(2) . . ?
O2 Nd2 N4 133.0(3) . . ?
O2 Nd2 N5 76.6(4) . . ?
O3 Nd2 Nd1 98.60(13) . . ?
O3 Nd2 Nd3 98.41(13) . . ?
O3 Nd2 Nd4 42.87(13) . . ?
O3 Nd2 O1W 118.7(3) . . ?
O3 Nd2 N4 61.7(3) . . ?
O3 Nd2 N5 71.1(4) . . ?
O3Q Nd2 Nd1 35.45(14) . . ?
O3Q Nd2 Nd3 34.98(13) . . ?
O3Q Nd2 Nd4 78.91(13) . . ?
O3Q Nd2 O1W 119.4(3) . . ?
O3Q Nd2 O2 74.1(2) . . ?
O3Q Nd2 O3 121.74(18) . . ?
O3Q Nd2 O4Q 67.9(2) . . ?
O3Q Nd2 N4 140.2(3) . . ?
O3Q Nd2 N5 144.7(3) . . ?
O4Q Nd2 Nd1 75.21(14) . . ?
O4Q Nd2 Nd3 34.63(14) . . ?
O4Q Nd2 Nd4 41.31(13) . . ?
O4Q Nd2 O1W 139.9(3) . . ?
O4Q Nd2 O2 141.9(2) . . ?
O4Q Nd2 O3 66.01(19) . . ?
O4Q Nd2 N4 81.6(3) . . ?
O4Q Nd2 N5 137.0(4) . . ?
O21 Nd2 Nd1 112.7(2) . . ?
O21 Nd2 Nd3 70.15(17) . . ?
O21 Nd2 Nd4 124.5(2) . . ?
O21 Nd2 O1Q 145.0(2) . . ?
O21 Nd2 O1W 62.7(3) . . ?
O21 Nd2 O2 91.2(3) . . ?
O21 Nd2 O3 128.6(3) . . ?
O21 Nd2 O3Q 77.3(2) . . ?
O21 Nd2 O4Q 83.3(2) . . ?
O21 Nd2 N4 74.3(3) . . ?
O21 Nd2 N5 122.7(4) . . ?
N4 Nd2 Nd1 154.5(2) . . ?
N4 Nd2 Nd3 107.9(3) . . ?
N4 Nd2 Nd4 95.0(2) . . ?
N4 Nd2 O1W 69.7(4) . . ?
N5 Nd2 Nd1 115.9(4) . . ?
N5 Nd2 Nd3 166.7(4) . . ?
N5 Nd2 Nd4 105.2(4) . . ?
N5 Nd2 O1W 61.7(5) . . ?
N5 Nd2 N4 75.0(4) . . ?
Nd1 Nd3 Nd2 61.041(4) . . ?
Nd1 Nd3 Nd4 59.983(4) . . ?
Nd4 Nd3 Nd2 55.870(3) . . ?
O2Q Nd3 Nd1 40.10(13) . . ?
O2Q Nd3 Nd2 76.32(13) . . ?
O2Q Nd3 Nd4 35.08(14) . . ?
O2Q Nd3 O2W 147.7(2) . . ?
O2Q Nd3 O3Q 73.72(19) . . ?
O2Q Nd3 O11 65.14(19) . . ?
O2Q Nd3 O20 83.6(2) . . ?
O2Q Nd3 O22 143.4(2) . . ?
O2Q Nd3 N16 125.7(2) . . ?
O2Q Nd3 N17 87.2(2) . . ?
O2W Nd3 Nd1 169.16(18) . . ?
O2W Nd3 Nd2 123.0(2) . . ?
O2W Nd3 Nd4 130.86(18) . . ?
O2W Nd3 N17 75.1(3) . . ?
O3Q Nd3 Nd1 39.34(14) . . ?
O3Q Nd3 Nd2 34.54(15) . . ?
O3Q Nd3 Nd4 73.62(14) . . ?
O3Q Nd3 O2W 137.5(2) . . ?
O3Q Nd3 O11 64.7(2) . . ?
O3Q Nd3 O22 75.0(2) . . ?
O3Q Nd3 N16 85.3(2) . . ?
O3Q Nd3 N17 133.1(2) . . ?
O4Q Nd3 Nd1 79.34(13) . . ?
O4Q Nd3 Nd2 34.82(14) . . ?
O4Q Nd3 Nd4 36.58(13) . . ?
O4Q Nd3 O2Q 70.31(19) . . ?
O4Q Nd3 O2W 109.7(2) . . ?
O4Q Nd3 O3Q 67.7(2) . . ?
O4Q Nd3 O11 121.31(19) . . ?
O4Q Nd3 O20 76.2(2) . . ?
O4Q Nd3 O22 80.7(2) . . ?
O4Q Nd3 N16 144.0(2) . . ?
O4Q Nd3 N17 144.3(2) . . ?
O11 Nd3 Nd1 42.00(13) . . ?
O11 Nd3 Nd2 97.27(13) . . ?
O11 Nd3 Nd4 97.09(13) . . ?
O11 Nd3 O2W 128.5(2) . . ?
O11 Nd3 N16 60.6(2) . . ?
O11 Nd3 N17 68.4(2) . . ?
O20 Nd3 Nd1 123.54(16) . . ?
O20 Nd3 Nd2 110.98(18) . . ?
O20 Nd3 Nd4 70.39(16) . . ?
O20 Nd3 O2W 65.8(2) . . ?
O20 Nd3 O3Q 142.0(2) . . ?
O20 Nd3 O11 131.4(2) . . ?
O20 Nd3 O22 111.0(3) . . ?
O20 Nd3 N16 132.5(2) . . ?
O20 Nd3 N17 74.0(3) . . ?
O22 Nd3 Nd1 114.04(19) . . ?
O22 Nd3 Nd2 67.18(15) . . ?
O22 Nd3 Nd4 116.66(17) . . ?
O22 Nd3 O2W 63.1(3) . . ?
O22 Nd3 O11 116.3(3) . . ?
O22 Nd3 N16 69.2(3) . . ?
O22 Nd3 N17 128.5(2) . . ?
N16 Nd3 Nd1 94.88(16) . . ?
N16 Nd3 Nd2 111.89(18) . . ?
N16 Nd3 Nd4 154.75(16) . . ?
N16 Nd3 O2W 74.3(2) . . ?
N16 Nd3 N17 71.7(3) . . ?
N17 Nd3 Nd1 101.36(16) . . ?
N17 Nd3 Nd2 161.88(16) . . ?
N17 Nd3 Nd4 113.11(18) . . ?
Nd1 Nd4 Nd7 108.867(4) . . ?
Nd2 Nd4 Nd1 62.333(5) . . ?
Nd2 Nd4 Nd6 144.608(2) . . ?
Nd2 Nd4 Nd7 143.461(2) . . ?
Nd6 Nd4 Nd1 145.595(4) . . ?
Nd6 Nd4 Nd7 62.758(5) . . ?
O1Q Nd4 Nd1 36.79(14) . . ?
O1Q Nd4 Nd2 39.41(14) . . ?
O1Q Nd4 Nd6 173.38(13) . . ?
O1Q Nd4 Nd7 111.12(13) . . ?
O1Q Nd4 O3 65.5(2) . . ?
O1Q Nd4 O4Q 73.85(19) . . ?
O1Q Nd4 O6Q 136.55(19) . . ?
O1Q Nd4 O19 143.8(2) . . ?
O2Q Nd4 Nd1 37.78(13) . . ?
O2Q Nd4 Nd2 81.82(13) . . ?
O2Q Nd4 Nd6 111.68(13) . . ?
O2Q Nd4 Nd7 113.51(13) . . ?
O2Q Nd4 O1Q 72.58(19) . . ?
O2Q Nd4 O3 124.01(19) . . ?
O2Q Nd4 O4Q 69.20(19) . . ?
O2Q Nd4 O6Q 93.92(19) . . ?
O2Q Nd4 O19 79.2(2) . . ?
O3 Nd4 Nd1 99.87(14) . . ?
O3 Nd4 Nd2 42.30(14) . . ?
O3 Nd4 Nd6 113.99(14) . . ?
O3 Nd4 Nd7 115.19(14) . . ?
O4Q Nd4 Nd1 76.10(14) . . ?
O4Q Nd4 Nd2 40.15(13) . . ?
O4Q Nd4 Nd6 112.20(13) . . ?
O4Q Nd4 Nd7 174.74(13) . . ?
O4Q Nd4 O3 64.8(2) . . ?
O5Q Nd4 Nd1 111.34(13) . . ?
O5Q Nd4 Nd2 109.19(13) . . ?
O5Q Nd4 Nd6 82.66(13) . . ?
O5Q Nd4 Nd7 37.60(13) . . ?
O5Q Nd4 O1Q 90.83(19) . . ?
O5Q Nd4 O2Q 138.70(18) . . ?
O5Q Nd4 O3 78.13(19) . . ?
O5Q Nd4 O4Q 142.9(2) . . ?
O5Q Nd4 O6Q 72.25(19) . . ?
O5Q Nd4 O7Q 69.9(2) . . ?
O5Q Nd4 O19 125.3(2) . . ?
O6Q Nd4 Nd1 112.58(13) . . ?
O6Q Nd4 Nd2 174.91(13) . . ?
O6Q Nd4 Nd6 39.85(13) . . ?
O6Q Nd4 Nd7 36.45(13) . . ?
O6Q Nd4 O3 142.1(2) . . ?
O6Q Nd4 O4Q 140.52(19) . . ?
O6Q Nd4 O19 66.4(2) . . ?
O7Q Nd4 Nd1 173.84(14) . . ?
O7Q Nd4 Nd2 111.50(14) . . ?
O7Q Nd4 Nd6 39.87(14) . . ?
O7Q Nd4 Nd7 75.93(15) . . ?
O7Q Nd4 O1Q 138.3(2) . . ?
O7Q Nd4 O2Q 144.5(2) . . ?
O7Q Nd4 O3 74.3(2) . . ?
O7Q Nd4 O4Q 99.2(2) . . ?
O7Q Nd4 O6Q 73.6(2) . . ?
O7Q Nd4 O19 65.3(2) . . ?
O19 Nd4 Nd1 116.62(15) . . ?
O19 Nd4 Nd2 115.18(14) . . ?
O19 Nd4 Nd6 42.74(14) . . ?
O19 Nd4 Nd7 100.58(14) . . ?
O19 Nd4 O3 116.2(2) . . ?
O19 Nd4 O4Q 75.3(2) . . ?
Nd4 Nd5 Nd6 56.201(2) . . ?
Nd7 Nd5 Nd4 60.396(2) . . ?
Nd7 Nd5 Nd6 61.433(6) . . ?
O3W Nd5 Nd4 136.2(3) . . ?
O3W Nd5 Nd6 133.9(3) . . ?
O3W Nd5 Nd7 160.1(3) . . ?
O4 Nd5 Nd4 73.04(18) . . ?
O4 Nd5 Nd6 106.8(2) . . ?
O4 Nd5 Nd7 130.23(17) . . ?
O4 Nd5 O3W 63.3(3) . . ?
O4 Nd5 O5 140.9(2) . . ?
O4 Nd5 N7 129.9(3) . . ?
O4 Nd5 N8 76.2(4) . . ?
O5 Nd5 Nd4 96.57(14) . . ?
O5 Nd5 Nd6 96.99(14) . . ?
O5 Nd5 Nd7 41.14(14) . . ?
O5 Nd5 O3W 119.0(3) . . ?
O5 Nd5 N7 60.8(3) . . ?
O5 Nd5 N8 70.7(3) . . ?
O5Q Nd5 Nd4 34.95(14) . . ?
O5Q Nd5 Nd6 76.49(13) . . ?
O5Q Nd5 Nd7 40.35(13) . . ?
O5Q Nd5 O3W 143.1(3) . . ?
O5Q Nd5 O4 90.8(2) . . ?
O5Q Nd5 O5 64.7(2) . . ?
O5Q Nd5 N7 125.3(3) . . ?
O5Q Nd5 N8 81.9(3) . . ?
O7Q Nd5 Nd4 35.51(14) . . ?
O7Q Nd5 Nd6 34.71(14) . . ?
O7Q Nd5 Nd7 78.54(14) . . ?
O7Q Nd5 O3W 121.3(3) . . ?
O7Q Nd5 O4 73.1(2) . . ?
O7Q Nd5 O5 119.7(2) . . ?
O7Q Nd5 O5Q 69.0(2) . . ?
O7Q Nd5 N7 146.8(3) . . ?
O7Q Nd5 N8 136.7(3) . . ?
O8Q Nd5 Nd4 74.30(14) . . ?
O8Q Nd5 Nd6 33.99(15) . . ?
O8Q Nd5 Nd7 40.63(14) . . ?
O8Q Nd5 O3W 141.8(3) . . ?
O8Q Nd5 O4 140.0(3) . . ?
O8Q Nd5 O5 65.3(2) . . ?
O8Q Nd5 O5Q 74.84(19) . . ?
O8Q Nd5 O7Q 66.9(2) . . ?
O8Q Nd5 N7 87.1(3) . . ?
O8Q Nd5 N8 135.7(3) . . ?
O23 Nd5 Nd4 113.0(2) . . ?
O23 Nd5 Nd6 69.82(19) . . ?
O23 Nd5 Nd7 123.23(19) . . ?
O23 Nd5 O3W 65.4(3) . . ?
O23 Nd5 O4 89.4(3) . . ?
O23 Nd5 O5 128.4(2) . . ?
O23 Nd5 O5Q 144.8(2) . . ?
O23 Nd5 O7Q 77.5(2) . . ?
O23 Nd5 O8Q 82.6(2) . . ?
O23 Nd5 N7 79.1(3) . . ?
O23 Nd5 N8 131.9(3) . . ?
N7 Nd5 Nd4 155.7(2) . . ?
N7 Nd5 Nd6 114.1(3) . . ?
N7 Nd5 Nd7 95.3(2) . . ?
N7 Nd5 O3W 67.7(4) . . ?
N8 Nd5 Nd4 106.1(3) . . ?
N8 Nd5 Nd6 158.2(3) . . ?
N8 Nd5 Nd7 99.7(2) . . ?
N8 Nd5 O3W 67.2(4) . . ?
N8 Nd5 N7 76.3(4) . . ?
Nd4 Nd6 Nd5 60.876(3) . . ?
Nd4 Nd6 Nd7 60.020(1) . . ?
Nd7 Nd6 Nd5 55.706(4) . . ?
O4W Nd6 Nd4 165.83(19) . . ?
O4W Nd6 Nd5 128.4(2) . . ?
O4W Nd6 Nd7 133.21(19) . . ?
O4W Nd6 N28 71.6(3) . . ?
O4W Nd6 N29 72.9(3) . . ?
O6Q Nd6 Nd4 40.24(13) . . ?
O6Q Nd6 Nd5 75.44(14) . . ?
O6Q Nd6 Nd7 34.27(13) . . ?
O6Q Nd6 O4W 145.8(3) . . ?
O6Q Nd6 O7Q 73.4(2) . . ?
O6Q Nd6 O18 86.2(2) . . ?
O6Q Nd6 O19 65.58(19) . . ?
O6Q Nd6 O24 142.3(2) . . ?
O6Q Nd6 N28 124.8(3) . . ?
O6Q Nd6 N29 83.5(3) . . ?
O7Q Nd6 Nd4 39.28(14) . . ?
O7Q Nd6 Nd5 34.48(15) . . ?
O7Q Nd6 Nd7 73.58(14) . . ?
O7Q Nd6 O4W 140.6(3) . . ?
O7Q Nd6 O18 141.2(2) . . ?
O7Q Nd6 O19 63.8(2) . . ?
O7Q Nd6 N28 87.6(4) . . ?
O7Q Nd6 N29 133.2(3) . . ?
O8Q Nd6 Nd4 78.28(14) . . ?
O8Q Nd6 Nd5 34.00(15) . . ?
O8Q Nd6 Nd7 36.09(14) . . ?
O8Q Nd6 O4W 115.4(2) . . ?
O8Q Nd6 O6Q 68.8(2) . . ?
O8Q Nd6 O7Q 66.7(2) . . ?
O8Q Nd6 O18 75.3(2) . . ?
O8Q Nd6 O19 119.5(2) . . ?
O8Q Nd6 O24 80.1(2) . . ?
O8Q Nd6 N28 147.1(4) . . ?
O8Q Nd6 N29 139.7(3) . . ?
O18 Nd6 Nd4 126.06(16) . . ?
O18 Nd6 Nd5 109.04(17) . . ?
O18 Nd6 Nd7 71.18(16) . . ?
O18 Nd6 O4W 64.1(3) . . ?
O18 Nd6 O19 136.0(2) . . ?
O18 Nd6 N28 130.7(4) . . ?
O18 Nd6 N29 74.2(3) . . ?
O19 Nd6 Nd4 41.25(13) . . ?
O19 Nd6 Nd5 96.26(14) . . ?
O19 Nd6 Nd7 96.68(13) . . ?
O19 Nd6 O4W 124.8(2) . . ?
O19 Nd6 N28 59.5(3) . . ?
O19 Nd6 N29 69.7(3) . . ?
O24 Nd6 Nd4 114.10(19) . . ?
O24 Nd6 Nd5 66.86(18) . . ?
O24 Nd6 Nd7 115.85(19) . . ?
O24 Nd6 O4W 67.2(3) . . ?
O24 Nd6 O7Q 75.0(2) . . ?
O24 Nd6 O18 106.5(3) . . ?
O24 Nd6 O19 116.6(3) . . ?
O24 Nd6 N28 73.4(4) . . ?
O24 Nd6 N29 133.9(3) . . ?
N28 Nd6 Nd4 94.9(2) . . ?
N28 Nd6 Nd5 115.1(4) . . ?
N28 Nd6 Nd7 154.9(2) . . ?
N28 Nd6 N29 72.9(5) . . ?
N29 Nd6 Nd4 99.3(2) . . ?
N29 Nd6 Nd5 158.3(2) . . ?
N29 Nd6 Nd7 108.0(3) . . ?
Nd5 Nd7 Nd4 62.518(3) . . ?
Nd5 Nd7 Nd10 144.564(1) . . ?
Nd9 Nd7 Nd4 145.341(1) . . ?
Nd9 Nd7 Nd5 144.818(4) . . ?
Nd9 Nd7 Nd10 62.827(4) . . ?
Nd10 Nd7 Nd4 106.979(6) . . ?
O5 Nd7 Nd4 99.90(15) . . ?
O5 Nd7 Nd5 42.66(16) . . ?
O5 Nd7 Nd9 114.36(15) . . ?
O5 Nd7 Nd10 116.74(16) . . ?
O5Q Nd7 Nd4 36.61(14) . . ?
O5Q Nd7 Nd5 40.07(13) . . ?
O5Q Nd7 Nd9 172.80(13) . . ?
O5Q Nd7 Nd10 110.39(13) . . ?
O5Q Nd7 O5 65.7(2) . . ?
O5Q Nd7 O8Q 73.87(19) . . ?
O5Q Nd7 O11Q 137.9(2) . . ?
O5Q Nd7 O17 144.1(2) . . ?
O6Q Nd7 Nd4 37.77(14) . . ?
O6Q Nd7 Nd5 82.13(14) . . ?
O6Q Nd7 Nd9 111.48(14) . . ?
O6Q Nd7 Nd10 110.61(14) . . ?
O6Q Nd7 O5 124.8(2) . . ?
O6Q Nd7 O5Q 72.6(2) . . ?
O6Q Nd7 O8Q 69.0(2) . . ?
O6Q Nd7 O9Q 136.4(2) . . ?
O6Q Nd7 O10Q 91.4(2) . . ?
O6Q Nd7 O11Q 146.3(2) . . ?
O6Q Nd7 O17 80.1(2) . . ?
O8Q Nd7 Nd4 75.55(14) . . ?
O8Q Nd7 Nd5 39.85(14) . . ?
O8Q Nd7 Nd9 112.97(14) . . ?
O8Q Nd7 Nd10 175.53(14) . . ?
O8Q Nd7 O5 65.9(2) . . ?
O8Q Nd7 O11Q 101.9(2) . . ?
O9Q Nd7 Nd4 110.36(15) . . ?
O9Q Nd7 Nd5 111.03(15) . . ?
O9Q Nd7 Nd9 82.01(15) . . ?
O9Q Nd7 Nd10 37.46(15) . . ?
O9Q Nd7 O5 79.7(2) . . ?
O9Q Nd7 O5Q 91.0(2) . . ?
O9Q Nd7 O8Q 145.6(2) . . ?
O9Q Nd7 O10Q 72.2(2) . . ?
O9Q Nd7 O11Q 68.8(2) . . ?
O9Q Nd7 O17 124.9(2) . . ?
O10Q Nd7 Nd4 110.81(13) . . ?
O10Q Nd7 Nd5 173.13(13) . . ?
O10Q Nd7 Nd9 40.40(13) . . ?
O10Q Nd7 Nd10 36.56(14) . . ?
O10Q Nd7 O5 143.8(2) . . ?
O10Q Nd7 O5Q 135.45(19) . . ?
O10Q Nd7 O8Q 139.3(2) . . ?
O10Q Nd7 O11Q 74.5(2) . . ?
O10Q Nd7 O17 66.5(2) . . ?
O11Q Nd7 Nd4 174.28(16) . . ?
O11Q Nd7 Nd5 112.23(15) . . ?
O11Q Nd7 Nd9 40.35(16) . . ?
O11Q Nd7 Nd10 75.90(15) . . ?
O11Q Nd7 O5 74.4(2) . . ?
O17 Nd7 Nd4 117.38(15) . . ?
O17 Nd7 Nd5 114.30(15) . . ?
O17 Nd7 Nd9 42.95(15) . . ?
O17 Nd7 Nd10 100.66(15) . . ?
O17 Nd7 O5 115.7(2) . . ?
O17 Nd7 O8Q 74.9(2) . . ?
O17 Nd7 O11Q 66.3(2) . . ?
Nd7 Nd8 Nd9 55.436(3) . . ?
Nd10 Nd8 Nd7 59.846(1) . . ?
Nd10 Nd8 Nd9 61.096(3) . . ?
O5W Nd8 Nd7 131.3(3) . . ?
O5W Nd8 Nd9 126.1(3) . . ?
O5W Nd8 Nd10 168.4(3) . . ?
O5W Nd8 O7 126.4(3) . . ?
O5W Nd8 N10 73.9(4) . . ?
O5W Nd8 N11 72.6(4) . . ?
O6 Nd8 Nd7 69.9(2) . . ?
O6 Nd8 Nd9 109.6(2) . . ?
O6 Nd8 Nd10 123.4(2) . . ?
O6 Nd8 O5W 64.9(4) . . ?
O6 Nd8 O7 133.1(4) . . ?
O6 Nd8 N10 133.4(4) . . ?
O6 Nd8 N11 73.5(4) . . ?
O7 Nd8 Nd7 97.65(13) . . ?
O7 Nd8 Nd9 97.19(14) . . ?
O7 Nd8 Nd10 42.25(13) . . ?
O7 Nd8 N10 60.3(2) . . ?
O9Q Nd8 Nd7 34.41(15) . . ?
O9Q Nd8 Nd9 75.35(15) . . ?
O9Q Nd8 Nd10 39.86(15) . . ?
O9Q Nd8 O5W 146.0(3) . . ?
O9Q Nd8 O6 83.8(3) . . ?
O9Q Nd8 O7 66.3(2) . . ?
O9Q Nd8 O12Q 73.2(2) . . ?
O9Q Nd8 N10 126.6(3) . . ?
O9Q Nd8 N11 86.6(3) . . ?
O11Q Nd8 Nd7 35.92(15) . . ?
O11Q Nd8 Nd9 34.36(16) . . ?
O11Q Nd8 Nd10 78.70(15) . . ?
O11Q Nd8 O5W 112.4(3) . . ?
O11Q Nd8 O6 75.3(3) . . ?
O11Q Nd8 O7 120.9(2) . . ?
O11Q Nd8 O9Q 68.9(2) . . ?
O11Q Nd8 O12Q 66.7(2) . . ?
O11Q Nd8 N10 143.7(4) . . ?
O11Q Nd8 N11 142.1(3) . . ?
O12Q Nd8 Nd7 73.06(15) . . ?
O12Q Nd8 Nd9 34.13(16) . . ?
O12Q Nd8 Nd10 39.65(14) . . ?
O12Q Nd8 O5W 140.1(3) . . ?
O12Q Nd8 O6 140.6(3) . . ?
O12Q Nd8 O7 64.9(2) . . ?
O12Q Nd8 N10 85.7(3) . . ?
O12Q Nd8 N11 134.4(3) . . ?
O25 Nd8 Nd7 115.8(3) . . ?
O25 Nd8 Nd9 67.6(3) . . ?
O25 Nd8 Nd10 115.7(3) . . ?
O25 Nd8 O5W 64.8(4) . . ?
O25 Nd8 O6 108.2(4) . . ?
O25 Nd8 O7 117.5(3) . . ?
O25 Nd8 O9Q 143.0(3) . . ?
O25 Nd8 O11Q 80.2(3) . . ?
O25 Nd8 O12Q 76.2(3) . . ?
O25 Nd8 N10 70.3(4) . . ?
O25 Nd8 N11 130.2(4) . . ?
N10 Nd8 Nd7 154.9(2) . . ?
N10 Nd8 Nd9 111.9(3) . . ?
N10 Nd8 Nd10 95.2(2) . . ?
N11 Nd8 Nd7 111.4(3) . . ?
N11 Nd8 Nd9 161.0(2) . . ?
N11 Nd8 Nd10 101.1(2) . . ?
N11 Nd8 O7 69.6(3) . . ?
N11 Nd8 N10 74.2(4) . . ?
Nd7 Nd9 Nd8 61.739(6) . . ?
Nd7 Nd9 Nd10 60.261(3) . . ?
Nd10 Nd9 Nd8 55.947(2) . . ?
O6W Nd9 Nd7 161.4(2) . . ?
O6W Nd9 Nd8 133.0(3) . . ?
O6W Nd9 Nd10 135.1(2) . . ?
O10Q Nd9 Nd7 40.33(13) . . ?
O10Q Nd9 Nd8 76.36(14) . . ?
O10Q Nd9 Nd10 34.72(14) . . ?
O10Q Nd9 O6W 142.9(3) . . ?
O10Q Nd9 O16 87.9(2) . . ?
O10Q Nd9 O17 65.1(2) . . ?
O10Q Nd9 N25 125.3(3) . . ?
O10Q Nd9 N26 84.0(3) . . ?
O11Q Nd9 Nd7 40.93(15) . . ?
O11Q Nd9 Nd8 34.21(15) . . ?
O11Q Nd9 Nd10 74.24(15) . . ?
O11Q Nd9 O6W 142.1(3) . . ?
O11Q Nd9 O10Q 75.0(2) . . ?
O11Q Nd9 O16 140.2(2) . . ?
O11Q Nd9 O17 65.4(2) . . ?
O11Q Nd9 N25 84.2(3) . . ?
O11Q Nd9 N26 134.6(3) . . ?
O12Q Nd9 Nd7 78.55(15) . . ?
O12Q Nd9 Nd8 34.42(16) . . ?
O12Q Nd9 Nd10 35.46(14) . . ?
O12Q Nd9 O6W 120.1(3) . . ?
O12Q Nd9 O10Q 68.7(2) . . ?
O12Q Nd9 O11Q 66.8(2) . . ?
O12Q Nd9 O16 73.5(2) . . ?
O12Q Nd9 O17 119.7(2) . . ?
O12Q Nd9 O26 77.1(3) . . ?
O12Q Nd9 N25 144.0(3) . . ?
O12Q Nd9 N26 139.9(3) . . ?
O16 Nd9 Nd7 127.57(18) . . ?
O16 Nd9 Nd8 107.3(2) . . ?
O16 Nd9 Nd10 71.54(17) . . ?
O16 Nd9 O6W 64.0(3) . . ?
O16 Nd9 O17 138.0(3) . . ?
O16 Nd9 N25 133.5(3) . . ?
O16 Nd9 N26 76.8(3) . . ?
O17 Nd9 Nd7 41.17(13) . . ?
O17 Nd9 Nd8 97.21(14) . . ?
O17 Nd9 Nd10 96.67(13) . . ?
O17 Nd9 O6W 120.2(3) . . ?
O17 Nd9 N25 60.2(3) . . ?
O17 Nd9 N26 69.3(2) . . ?
O26 Nd9 Nd7 122.1(2) . . ?
O26 Nd9 Nd8 68.7(2) . . ?
O26 Nd9 Nd10 112.6(2) . . ?
O26 Nd9 O6W 66.1(4) . . ?
O26 Nd9 O10Q 143.9(3) . . ?
O26 Nd9 O11Q 81.2(3) . . ?
O26 Nd9 O16 93.7(3) . . ?
O26 Nd9 O17 127.3(3) . . ?
O26 Nd9 N25 77.7(4) . . ?
O26 Nd9 N26 131.5(3) . . ?
N25 Nd9 Nd7 93.7(2) . . ?
N25 Nd9 Nd8 111.4(3) . . ?
N25 Nd9 Nd10 153.8(2) . . ?
N25 Nd9 O6W 70.9(3) . . ?
N26 Nd9 Nd7 99.6(2) . . ?
N26 Nd9 Nd8 159.7(2) . . ?
N26 Nd9 Nd10 109.1(2) . . ?
N26 Nd9 O6W 67.1(4) . . ?
N26 Nd9 N25 75.8(4) . . ?
Nd8 Nd10 Nd7 63.178(5) . . ?
Nd8 Nd10 Nd12 143.504(3) . . ?
Nd8 Nd10 Nd13 144.113(4) . . ?
Nd12 Nd10 Nd7 145.554(1) . . ?
Nd12 Nd10 Nd13 63.276(4) . . ?
Nd13 Nd10 Nd7 108.210(4) . . ?
O7 Nd10 Nd7 101.97(15) . . ?
O7 Nd10 Nd8 43.59(15) . . ?
O7 Nd10 Nd12 111.87(15) . . ?
O7 Nd10 Nd13 115.03(15) . . ?
O9Q Nd10 Nd7 36.89(14) . . ?
O9Q Nd10 Nd8 39.84(14) . . ?
O9Q Nd10 Nd12 174.02(15) . . ?
O9Q Nd10 Nd13 111.36(14) . . ?
O9Q Nd10 O7 67.3(2) . . ?
O9Q Nd10 O14Q 137.01(19) . . ?
O9Q Nd10 O15 143.0(2) . . ?
O10Q Nd10 Nd7 37.46(13) . . ?
O10Q Nd10 Nd8 82.94(14) . . ?
O10Q Nd10 Nd12 111.49(13) . . ?
O10Q Nd10 Nd13 111.72(13) . . ?
O10Q Nd10 O7 126.4(2) . . ?
O10Q Nd10 O9Q 72.5(2) . . ?
O10Q Nd10 O12Q 69.6(2) . . ?
O10Q Nd10 O14Q 92.39(19) . . ?
O10Q Nd10 O15 79.46(19) . . ?
O10Q Nd10 O15Q 145.1(2) . . ?
O12Q Nd10 Nd7 75.71(15) . . ?
O12Q Nd10 Nd8 39.95(17) . . ?
O12Q Nd10 Nd12 111.93(16) . . ?
O12Q Nd10 Nd13 175.21(16) . . ?
O12Q Nd10 O7 66.1(2) . . ?
O12Q Nd10 O9Q 73.4(2) . . ?
O12Q Nd10 O14Q 139.4(2) . . ?
O12Q Nd10 O15 74.4(2) . . ?
O12Q Nd10 O15Q 99.8(2) . . ?
O13Q Nd10 Nd7 112.01(14) . . ?
O13Q Nd10 Nd8 110.22(14) . . ?
O13Q Nd10 Nd12 81.98(14) . . ?
O13Q Nd10 Nd13 37.47(13) . . ?
O13Q Nd10 O7 78.1(2) . . ?
O13Q Nd10 O9Q 92.1(2) . . ?
O13Q Nd10 O10Q 137.88(19) . . ?
O13Q Nd10 O12Q 144.2(2) . . ?
O13Q Nd10 O14Q 72.30(19) . . ?
O13Q Nd10 O15 124.9(2) . . ?
O13Q Nd10 O15Q 69.1(2) . . ?
O14Q Nd10 Nd7 112.06(13) . . ?
O14Q Nd10 Nd8 175.08(13) . . ?
O14Q Nd10 Nd12 40.14(13) . . ?
O14Q Nd10 Nd13 36.94(13) . . ?
O14Q Nd10 O7 141.2(2) . . ?
O14Q Nd10 O15 66.5(2) . . ?
O15 Nd10 Nd7 116.36(14) . . ?
O15 Nd10 Nd8 113.96(15) . . ?
O15 Nd10 Nd12 43.00(14) . . ?
O15 Nd10 Nd13 101.15(15) . . ?
O15 Nd10 O7 114.5(2) . . ?
O15Q Nd10 Nd7 173.85(14) . . ?
O15Q Nd10 Nd8 110.68(14) . . ?
O15Q Nd10 Nd12 39.96(14) . . ?
O15Q Nd10 Nd13 76.48(14) . . ?
O15Q Nd10 O7 72.2(2) . . ?
O15Q Nd10 O9Q 138.1(2) . . ?
O15Q Nd10 O14Q 74.09(19) . . ?
O15Q Nd10 O15 65.7(2) . . ?
Nd10 Nd11 Nd12 56.579(2) . . ?
Nd13 Nd11 Nd10 60.423(5) . . ?
Nd13 Nd11 Nd12 62.477(4) . . ?
O8 Nd11 Nd10 74.05(17) . . ?
O8 Nd11 Nd12 110.25(17) . . ?
O8 Nd11 Nd13 129.31(17) . . ?
O8 Nd11 O9 135.7(2) . . ?
O8 Nd11 N13 130.5(2) . . ?
O8 Nd11 N14 73.2(3) . . ?
O9 Nd11 Nd10 98.21(13) . . ?
O9 Nd11 Nd12 99.79(14) . . ?
O9 Nd11 Nd13 43.10(13) . . ?
O9 Nd11 N13 62.3(2) . . ?
O9 Nd11 N14 72.9(3) . . ?
O13Q Nd11 Nd10 34.63(13) . . ?
O13Q Nd11 Nd12 77.00(13) . . ?
O13Q Nd11 Nd13 40.37(13) . . ?
O13Q Nd11 O8 89.2(2) . . ?
O13Q Nd11 O9 66.27(19) . . ?
O13Q Nd11 O15Q 69.3(2) . . ?
O13Q Nd11 N13 128.5(2) . . ?
O13Q Nd11 N14 94.8(3) . . ?
O15Q Nd11 Nd10 35.93(15) . . ?
O15Q Nd11 Nd12 35.44(14) . . ?
O15Q Nd11 Nd13 79.85(14) . . ?
O15Q Nd11 O8 75.5(2) . . ?
O15Q Nd11 O9 123.0(2) . . ?
O15Q Nd11 N13 141.6(2) . . ?
O15Q Nd11 N14 144.9(3) . . ?
O16Q Nd11 Nd10 75.32(14) . . ?
O16Q Nd11 Nd12 34.94(14) . . ?
O16Q Nd11 Nd13 41.55(13) . . ?
O16Q Nd11 O8 144.0(2) . . ?
O16Q Nd11 O9 67.2(2) . . ?
O16Q Nd11 O13Q 75.80(19) . . ?
O16Q Nd11 O15Q 68.7(2) . . ?
O16Q Nd11 N13 82.5(2) . . ?
O16Q Nd11 N14 139.5(3) . . ?
O27 Nd11 Nd10 114.98(18) . . ?
O27 Nd11 Nd12 71.2(2) . . ?
O27 Nd11 Nd13 125.0(2) . . ?
O27 Nd11 O8 92.8(3) . . ?
O27 Nd11 O9 128.2(3) . . ?
O27 Nd11 O13Q 146.7(2) . . ?
O27 Nd11 O15Q 79.1(2) . . ?
O27 Nd11 O16Q 83.4(3) . . ?
O27 Nd11 N13 72.7(3) . . ?
O27 Nd11 N14 117.5(3) . . ?
N13 Nd11 Nd10 155.14(18) . . ?
N13 Nd11 Nd12 108.98(19) . . ?
N13 Nd11 Nd13 95.40(17) . . ?
N13 Nd11 N14 72.9(3) . . ?
N14 Nd11 Nd10 118.2(2) . . ?
N14 Nd11 Nd12 170.9(3) . . ?
N14 Nd11 Nd13 108.7(3) . . ?
Nd10 Nd12 Nd11 61.277(5) . . ?
Nd10 Nd12 Nd13 59.631(5) . . ?
Nd11 Nd12 Nd13 55.518(6) . . ?
O7W Nd12 Nd10 170.0(3) . . ?
O7W Nd12 Nd11 123.8(3) . . ?
O7W Nd12 Nd13 130.3(3) . . ?
O7W Nd12 N22 74.0(4) . . ?
O7W Nd12 N23 74.7(4) . . ?
O14 Nd12 Nd10 125.80(15) . . ?
O14 Nd12 Nd11 107.43(17) . . ?
O14 Nd12 Nd13 70.79(15) . . ?
O14 Nd12 O7W 62.6(3) . . ?
O14 Nd12 O15 136.4(2) . . ?
O14 Nd12 O28 107.7(3) . . ?
O14 Nd12 N22 131.2(3) . . ?
O14 Nd12 N23 76.2(3) . . ?
O14Q Nd12 Nd10 40.15(14) . . ?
O14Q Nd12 Nd11 75.78(13) . . ?
O14Q Nd12 Nd13 34.26(13) . . ?
O14Q Nd12 O7W 146.3(3) . . ?
O14Q Nd12 O14 86.2(2) . . ?
O14Q Nd12 O15 65.68(19) . . ?
O14Q Nd12 O28 142.5(2) . . ?
O14Q Nd12 N22 126.1(3) . . ?
O14Q Nd12 N23 86.1(3) . . ?
O15 Nd12 Nd10 41.96(13) . . ?
O15 Nd12 Nd11 97.49(14) . . ?
O15 Nd12 Nd13 96.81(13) . . ?
O15 Nd12 O7W 128.7(4) . . ?
O15 Nd12 N22 60.7(3) . . ?
O15 Nd12 N23 69.6(3) . . ?
O15Q Nd12 Nd10 39.82(14) . . ?
O15Q Nd12 Nd11 34.82(15) . . ?
O15Q Nd12 Nd13 73.65(14) . . ?
O15Q Nd12 O7W 138.6(3) . . ?
O15Q Nd12 O14 140.2(2) . . ?
O15Q Nd12 O14Q 73.97(19) . . ?
O15Q Nd12 O15 64.8(2) . . ?
O15Q Nd12 O28 73.4(3) . . ?
O15Q Nd12 N22 87.5(3) . . ?
O15Q Nd12 N23 134.3(3) . . ?
O16Q Nd12 Nd10 79.00(14) . . ?
O16Q Nd12 Nd11 34.45(14) . . ?
O16Q Nd12 Nd13 36.28(13) . . ?
O16Q Nd12 O7W 110.0(4) . . ?
O16Q Nd12 O14 73.2(2) . . ?
O16Q Nd12 O14Q 69.27(18) . . ?
O16Q Nd12 O15 120.93(19) . . ?
O16Q Nd12 O15Q 67.6(2) . . ?
O16Q Nd12 O28 81.4(2) . . ?
O16Q Nd12 N22 146.8(3) . . ?
O16Q Nd12 N23 141.6(3) . . ?
O28 Nd12 Nd10 113.0(3) . . ?
O28 Nd12 Nd11 66.83(19) . . ?
O28 Nd12 Nd13 116.9(2) . . ?
O28 Nd12 O7W 65.5(3) . . ?
O28 Nd12 O15 114.9(3) . . ?
O28 Nd12 N22 70.3(3) . . ?
O28 Nd12 N23 130.6(3) . . ?
N22 Nd12 Nd10 96.1(2) . . ?
N22 Nd12 Nd11 114.9(3) . . ?
N22 Nd12 Nd13 155.7(2) . . ?
N23 Nd12 Nd10 101.1(2) . . ?
N23 Nd12 Nd11 161.1(2) . . ?
N23 Nd12 Nd13 110.8(3) . . ?
N23 Nd12 N22 71.6(4) . . ?
Nd11 Nd13 Nd1 144.672(3) . . ?
Nd11 Nd13 Nd15 143.499(2) . . ?
Nd15 Nd13 Nd1 62.723(4) . . ?
Cl1 Nd13 Nd1 54.62(3) . . ?
Cl1 Nd13 Nd11 108.29(3) . . ?
Cl1 Nd13 Nd15 108.21(4) . . ?
O9 Nd13 Nd1 115.02(14) . . ?
O9 Nd13 Nd11 42.91(14) . . ?
O9 Nd13 Nd15 113.25(15) . . ?
O9 Nd13 Cl1 121.99(15) . . ?
O13 Nd13 Nd1 100.23(14) . . ?
O13 Nd13 Nd11 114.43(13) . . ?
O13 Nd13 Nd15 43.19(14) . . ?
O13 Nd13 Cl1 120.90(14) . . ?
O13 Nd13 O9 117.1(2) . . ?
O13Q Nd13 Nd1 111.92(13) . . ?
O13Q Nd13 Nd11 39.77(13) . . ?
O13Q Nd13 Nd15 173.94(13) . . ?
O13Q Nd13 Cl1 68.82(14) . . ?
O13Q Nd13 O9 65.7(2) . . ?
O13Q Nd13 O13 142.9(2) . . ?
O13Q Nd13 O16Q 73.67(19) . . ?
O13Q Nd13 O18Q 137.62(19) . . ?
O13Q Nd13 O19Q 138.29(19) . . ?
O14Q Nd13 Nd1 112.97(13) . . ?
O14Q Nd13 Nd11 81.92(13) . . ?
O14Q Nd13 Nd15 111.89(14) . . ?
O14Q Nd13 Cl1 69.14(14) . . ?
O14Q Nd13 O9 124.8(2) . . ?
O14Q Nd13 O13 78.4(2) . . ?
O14Q Nd13 O13Q 72.39(19) . . ?
O14Q Nd13 O16Q 69.17(19) . . ?
O14Q Nd13 O17Q 138.82(19) . . ?
O14Q Nd13 O18Q 93.50(19) . . ?
O14Q Nd13 O19Q 144.7(2) . . ?
O16Q Nd13 Nd1 174.32(14) . . ?
O16Q Nd13 Nd11 39.79(13) . . ?
O16Q Nd13 Nd15 111.64(14) . . ?
O16Q Nd13 Cl1 130.25(15) . . ?
O16Q Nd13 O9 65.8(2) . . ?
O16Q Nd13 O13 74.84(19) . . ?
O17Q Nd13 Nd1 37.92(12) . . ?
O17Q Nd13 Nd11 110.07(13) . . ?
O17Q Nd13 Nd15 82.23(13) . . ?
O17Q Nd13 Cl1 69.70(13) . . ?
O17Q Nd13 O9 77.60(19) . . ?
O17Q Nd13 O13 125.4(2) . . ?
O17Q Nd13 O13Q 91.74(19) . . ?
O17Q Nd13 O16Q 143.41(18) . . ?
O17Q Nd13 O18Q 72.73(19) . . ?
O17Q Nd13 O19Q 69.2(2) . . ?
O18Q Nd13 Nd1 36.82(13) . . ?
O18Q Nd13 Nd11 175.29(13) . . ?
O18Q Nd13 Nd15 39.65(13) . . ?
O18Q Nd13 Cl1 68.82(14) . . ?
O18Q Nd13 O9 141.7(2) . . ?
O18Q Nd13 O13 65.39(19) . . ?
O18Q Nd13 O16Q 139.20(19) . . ?
O19Q Nd13 Nd1 75.79(15) . . ?
O19Q Nd13 Nd11 111.15(14) . . ?
O19Q Nd13 Nd15 39.54(14) . . ?
O19Q Nd13 Cl1 130.33(15) . . ?
O19Q Nd13 O9 73.9(2) . . ?
O19Q Nd13 O13 66.4(2) . . ?
O19Q Nd13 O16Q 99.4(2) . . ?
O19Q Nd13 O18Q 73.27(19) . . ?
Nd1 Nd14 Nd13 59.587(4) . . ?
Nd1 Nd14 Nd15 61.057(2) . . ?
Nd13 Nd14 Nd15 55.967(3) . . ?
O1 Nd14 Nd1 41.50(13) . . ?
O1 Nd14 Nd13 96.02(13) . . ?
O1 Nd14 Nd15 97.05(14) . . ?
O1 Nd14 O8W 121.1(3) . . ?
O1 Nd14 N1 60.8(2) . . ?
O1 Nd14 N2 69.6(2) . . ?
O8W Nd14 Nd1 162.6(2) . . ?
O8W Nd14 Nd13 135.6(2) . . ?
O8W Nd14 Nd15 131.8(2) . . ?
O8W Nd14 N1 69.9(3) . . ?
O10 Nd14 Nd1 128.70(17) . . ?
O10 Nd14 Nd13 72.60(16) . . ?
O10 Nd14 Nd15 107.05(17) . . ?
O10 Nd14 O1 139.2(2) . . ?
O10 Nd14 O8W 63.4(3) . . ?
O10 Nd14 O29 92.6(3) . . ?
O10 Nd14 N1 131.8(3) . . ?
O10 Nd14 N2 77.1(3) . . ?
O17Q Nd14 Nd1 39.79(12) . . ?
O17Q Nd14 Nd13 34.78(13) . . ?
O17Q Nd14 Nd15 76.21(13) . . ?
O17Q Nd14 O1 64.26(18) . . ?
O17Q Nd14 O8W 144.5(2) . . ?
O17Q Nd14 O10 89.8(2) . . ?
O17Q Nd14 O29 143.4(2) . . ?
O17Q Nd14 N1 125.0(2) . . ?
O17Q Nd14 N2 83.6(2) . . ?
O19Q Nd14 Nd1 77.77(14) . . ?
O19Q Nd14 Nd13 35.64(15) . . ?
O19Q Nd14 Nd15 34.28(14) . . ?
O19Q Nd14 O1 119.3(2) . . ?
O19Q Nd14 O8W 119.5(3) . . ?
O19Q Nd14 O10 73.6(2) . . ?
O19Q Nd14 O17Q 68.9(2) . . ?
O19Q Nd14 O20Q 67.1(2) . . ?
O19Q Nd14 O29 76.8(3) . . ?
O19Q Nd14 N1 145.0(3) . . ?
O19Q Nd14 N2 139.3(3) . . ?
O20Q Nd14 Nd1 40.03(14) . . ?
O20Q Nd14 Nd13 74.16(14) . . ?
O20Q Nd14 Nd15 34.66(14) . . ?
O20Q Nd14 O1 64.8(2) . . ?
O20Q Nd14 O8W 141.2(2) . . ?
O20Q Nd14 O10 140.6(2) . . ?
O20Q Nd14 O17Q 74.26(19) . . ?
O20Q Nd14 O29 81.0(2) . . ?
O20Q Nd14 N1 85.2(2) . . ?
O20Q Nd14 N2 134.2(2) . . ?
O29 Nd14 Nd1 121.03(19) . . ?
O29 Nd14 Nd13 112.5(2) . . ?
O29 Nd14 Nd15 68.19(19) . . ?
O29 Nd14 O1 127.2(3) . . ?
O29 Nd14 O8W 65.4(3) . . ?
O29 Nd14 N1 78.2(3) . . ?
O29 Nd14 N2 132.5(3) . . ?
N1 Nd14 Nd1 94.83(19) . . ?
N1 Nd14 Nd13 154.38(19) . . ?
N1 Nd14 Nd15 112.6(2) . . ?
N2 Nd14 Nd1 100.13(19) . . ?
N2 Nd14 Nd13 108.3(2) . . ?
N2 Nd14 Nd15 159.27(19) . . ?
N2 Nd14 O8W 68.6(3) . . ?
N2 Nd14 N1 75.5(3) . . ?
Nd1 Nd15 Nd14 56.303(4) . . ?
Nd13 Nd15 Nd1 59.868(4) . . ?
Nd13 Nd15 Nd14 61.506(2) . . ?
O9W Nd15 Nd1 132.1(3) . . ?
O9W Nd15 Nd13 165.3(3) . . ?
O9W Nd15 Nd14 130.4(3) . . ?
O12 Nd15 Nd1 72.59(14) . . ?
O12 Nd15 Nd13 128.38(15) . . ?
O12 Nd15 Nd14 108.10(15) . . ?
O12 Nd15 O9W 60.3(3) . . ?
O12 Nd15 O13 137.5(2) . . ?
O12 Nd15 N19 132.0(3) . . ?
O12 Nd15 N20 75.8(2) . . ?
O13 Nd15 Nd1 96.10(13) . . ?
O13 Nd15 Nd13 41.51(13) . . ?
O13 Nd15 Nd14 97.62(13) . . ?
O13 Nd15 O9W 123.8(3) . . ?
O18Q Nd15 Nd1 34.46(14) . . ?
O18Q Nd15 Nd13 40.33(13) . . ?
O18Q Nd15 Nd14 76.57(13) . . ?
O18Q Nd15 O9W 142.5(3) . . ?
O18Q Nd15 O12 88.7(2) . . ?
O18Q Nd15 O13 64.63(19) . . ?
O18Q Nd15 O20Q 69.41(19) . . ?
O18Q Nd15 N19 125.8(3) . . ?
O18Q Nd15 N20 86.6(3) . . ?
O19Q Nd15 Nd1 73.83(15) . . ?
O19Q Nd15 Nd13 39.99(16) . . ?
O19Q Nd15 Nd14 34.38(16) . . ?
O19Q Nd15 O9W 143.2(3) . . ?
O19Q Nd15 O12 141.0(2) . . ?
O19Q Nd15 O13 65.4(2) . . ?
O19Q Nd15 O18Q 74.3(2) . . ?
O19Q Nd15 O20Q 67.1(2) . . ?
O19Q Nd15 N19 85.0(3) . . ?
O19Q Nd15 N20 135.8(3) . . ?
O20Q Nd15 Nd1 36.33(14) . . ?
O20Q Nd15 Nd13 78.79(13) . . ?
O20Q Nd15 Nd14 34.57(13) . . ?
O20Q Nd15 O9W 115.9(3) . . ?
O20Q Nd15 O12 74.1(2) . . ?
O20Q Nd15 O13 120.29(18) . . ?
O20Q Nd15 N19 144.0(3) . . ?
O20Q Nd15 N20 141.6(2) . . ?
O30 Nd15 Nd1 115.1(2) . . ?
O30 Nd15 Nd13 119.5(2) . . ?
O30 Nd15 Nd14 68.47(19) . . ?
O30 Nd15 O9W 66.0(3) . . ?
O30 Nd15 O12 97.2(3) . . ?
O30 Nd15 O13 124.0(3) . . ?
O30 Nd15 O18Q 144.7(2) . . ?
O30 Nd15 O19Q 79.6(3) . . ?
O30 Nd15 O20Q 78.8(3) . . ?
O30 Nd15 N19 74.0(3) . . ?
O30 Nd15 N20 128.6(3) . . ?
N19 Nd15 Nd1 154.3(2) . . ?
N19 Nd15 Nd13 94.5(2) . . ?
N19 Nd15 Nd14 111.6(2) . . ?
N19 Nd15 O9W 73.5(3) . . ?
N19 Nd15 O13 61.2(3) . . ?
N20 Nd15 Nd1 111.0(2) . . ?
N20 Nd15 Nd13 102.4(2) . . ?
N20 Nd15 Nd14 162.6(2) . . ?
N20 Nd15 O9W 66.7(4) . . ?
N20 Nd15 O13 70.4(2) . . ?
N20 Nd15 N19 74.4(3) . . ?
Nd1 O1 Nd14 95.8(2) . . ?
C1 O1 Nd1 137.4(5) . . ?
C1 O1 Nd14 124.4(5) . . ?
Nd1 O1Q Nd2 109.5(2) . . ?
Nd1 O1Q Nd4 105.8(2) . . ?
Nd1 O1Q H1Q 113.3 . . ?
Nd2 O1Q Nd4 100.6(2) . . ?
Nd2 O1Q H1Q 113.3 . . ?
Nd4 O1Q H1Q 113.3 . . ?
Nd2 O1W H1WA 111.2 . . ?
Nd2 O1W H1WB 112.4 . . ?
H1WA O1W H1WB 102.3 . . ?
C1 O2 Nd2 132.4(5) . . ?
Nd1 O2Q H2Q 113.7 . . ?
Nd3 O2Q Nd1 100.1(2) . . ?
Nd3 O2Q H2Q 113.7 . . ?
Nd4 O2Q Nd1 104.8(2) . . ?
Nd4 O2Q Nd3 109.8(2) . . ?
Nd4 O2Q H2Q 113.7 . . ?
Nd3 O2W H2WA 110.9 . . ?
Nd3 O2W H2WB 111.0 . . ?
H2WA O2W H2WB 103.2 . . ?
Nd2 O3 Nd4 94.8(2) . . ?
C7 O3 Nd2 123.3(6) . . ?
C7 O3 Nd4 136.7(6) . . ?
Nd1 O3Q Nd2 109.1(2) . . ?
Nd1 O3Q Nd3 100.7(2) . . ?
Nd1 O3Q H3Q 112.0 . . ?
Nd2 O3Q Nd3 110.5(2) . . ?
Nd2 O3Q H3Q 112.0 . . ?
Nd3 O3Q H3Q 112.0 . . ?
Nd5 O3W H3WA 127.0 . . ?
Nd5 O3W H3WB 127.7 . . ?
H3WA O3W H3WB 105.4 . . ?
C7 O4 Nd5 131.0(6) . . ?
Nd2 O4Q Nd4 98.5(2) . . ?
Nd2 O4Q H4Q 112.9 . . ?
Nd3 O4Q Nd2 110.6(2) . . ?
Nd3 O4Q Nd4 108.0(2) . . ?
Nd3 O4Q H4Q 112.9 . . ?
Nd4 O4Q H4Q 112.9 . . ?
Nd6 O4W H4WA 109.3 . . ?
Nd6 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 104.5 . . ?
Nd7 O5 Nd5 96.2(2) . . ?
C13 O5 Nd5 123.2(7) . . ?
C13 O5 Nd7 139.6(7) . . ?
Nd4 O5Q Nd5 109.4(2) . . ?
Nd4 O5Q Nd7 105.8(2) . . ?
Nd4 O5Q H5Q 113.6 . . ?
Nd5 O5Q Nd7 99.6(2) . . ?
Nd5 O5Q H5Q 113.6 . . ?
Nd7 O5Q H5Q 113.6 . . ?
Nd8 O5W H5WA 113.5 . . ?
Nd8 O5W H5WB 113.8 . . ?
H5WA O5W H5WB 100.4 . . ?
C13 O6 Nd8 134.6(7) . . ?
Nd4 O6Q H6Q 113.2 . . ?
Nd6 O6Q Nd4 99.9(2) . . ?
Nd6 O6Q H6Q 113.2 . . ?
Nd7 O6Q Nd4 105.8(2) . . ?
Nd7 O6Q Nd6 110.6(2) . . ?
Nd7 O6Q H6Q 113.2 . . ?
Nd9 O6W H6WA 114.4 . . ?
Nd9 O6W H6WB 115.8 . . ?
H6WA O6W H6WB 98.3 . . ?
Nd10 O7 Nd8 94.2(2) . . ?
C19 O7 Nd8 123.5(6) . . ?
C19 O7 Nd10 140.4(6) . . ?
Nd4 O7Q Nd5 108.7(2) . . ?
Nd4 O7Q Nd6 100.8(2) . . ?
Nd4 O7Q H7Q 112.0 . . ?
Nd5 O7Q Nd6 110.8(2) . . ?
Nd5 O7Q H7Q 112.0 . . ?
Nd6 O7Q H7Q 112.0 . . ?
Nd12 O7W H7WA 114.2 . . ?
Nd12 O7W H7WB 114.1 . . ?
H7WA O7W H7WB 99.4 . . ?
C19 O8 Nd11 129.7(6) . . ?
Nd5 O8Q Nd7 99.5(2) . . ?
Nd5 O8Q H8Q 112.0 . . ?
Nd6 O8Q Nd5 112.0(2) . . ?
Nd6 O8Q Nd7 108.5(2) . . ?
Nd6 O8Q H8Q 112.0 . . ?
Nd7 O8Q H8Q 112.0 . . ?
Nd14 O8W H8WA 109.9 . . ?
Nd14 O8W H8WB 110.7 . . ?
H8WA O8W H8WB 103.8 . . ?
Nd11 O9 Nd13 94.0(2) . . ?
C25 O9 Nd11 122.7(5) . . ?
C25 O9 Nd13 137.6(6) . . ?
Nd7 O9Q Nd8 110.7(2) . . ?
Nd7 O9Q Nd10 105.7(2) . . ?
Nd7 O9Q H9Q 113.1 . . ?
Nd8 O9Q Nd10 100.3(2) . . ?
Nd8 O9Q H9Q 113.1 . . ?
Nd10 O9Q H9Q 113.1 . . ?
Nd15 O9W H9WA 109.1 . . ?
Nd15 O9W H9WB 109.8 . . ?
H9WA O9W H9WB 104.5 . . ?
C25 O10 Nd14 132.6(6) . . ?
Nd7 O10Q Nd9 99.3(2) . . ?
Nd7 O10Q H10Q 113.6 . . ?
Nd9 O10Q H10Q 113.6 . . ?
Nd10 O10Q Nd7 106.0(2) . . ?
Nd10 O10Q Nd9 109.7(2) . . ?
Nd10 O10Q H10Q 113.6 . . ?
Nd1 O11 Nd3 94.9(2) . . ?
C31 O11 Nd1 138.0(5) . . ?
C31 O11 Nd3 124.1(5) . . ?
Nd7 O11Q H11Q 112.4 . . ?
Nd8 O11Q Nd7 108.8(2) . . ?
Nd8 O11Q Nd9 111.4(3) . . ?
Nd8 O11Q H11Q 112.4 . . ?
Nd9 O11Q Nd7 98.7(2) . . ?
Nd9 O11Q H11Q 112.4 . . ?
C31 O12 Nd15 131.5(6) . . ?
Nd8 O12Q H12Q 111.8 . . ?
Nd9 O12Q Nd8 111.5(3) . . ?
Nd9 O12Q Nd10 109.1(2) . . ?
Nd9 O12Q H12Q 111.8 . . ?
Nd10 O12Q Nd8 100.4(2) . . ?
Nd10 O12Q H12Q 111.8 . . ?
Nd13 O13 Nd15 95.3(2) . . ?
C37 O13 Nd13 136.5(6) . . ?
C37 O13 Nd15 124.1(6) . . ?
Nd10 O13Q Nd11 110.4(2) . . ?
Nd10 O13Q Nd13 105.9(2) . . ?
Nd10 O13Q H13Q 113.2 . . ?
Nd11 O13Q Nd13 99.9(2) . . ?
Nd11 O13Q H13Q 113.2 . . ?
Nd13 O13Q H13Q 113.2 . . ?
C37 O14 Nd12 134.3(6) . . ?
Nd10 O14Q H14Q 113.4 . . ?
Nd12 O14Q Nd10 99.7(2) . . ?
Nd12 O14Q H14Q 113.4 . . ?
Nd13 O14Q Nd10 105.1(2) . . ?
Nd13 O14Q Nd12 110.6(2) . . ?
Nd13 O14Q H14Q 113.4 . . ?
Nd10 O15 Nd12 95.0(2) . . ?
C43 O15 Nd10 137.4(6) . . ?
C43 O15 Nd12 124.6(6) . . ?
Nd10 O15Q Nd12 100.2(2) . . ?
Nd10 O15Q H15Q 112.5 . . ?
Nd11 O15Q Nd10 108.7(2) . . ?
Nd11 O15Q Nd12 109.7(2) . . ?
Nd11 O15Q H15Q 112.5 . . ?
Nd12 O15Q H15Q 112.5 . . ?
C43 O16 Nd9 133.3(6) . . ?
Nd11 O16Q Nd12 110.6(2) . . ?
Nd11 O16Q Nd13 98.7(2) . . ?
Nd11 O16Q H16Q 112.8 . . ?
Nd12 O16Q Nd13 108.4(2) . . ?
Nd12 O16Q H16Q 112.8 . . ?
Nd13 O16Q H16Q 112.8 . . ?
Nd7 O17 Nd9 95.9(2) . . ?
C49 O17 Nd7 139.1(6) . . ?
C49 O17 Nd9 123.9(6) . . ?
Nd1 O17Q Nd14 100.36(19) . . ?
Nd1 O17Q H17Q 113.6 . . ?
Nd13 O17Q Nd1 104.8(2) . . ?
Nd13 O17Q Nd14 109.8(2) . . ?
Nd13 O17Q H17Q 113.6 . . ?
Nd14 O17Q H17Q 113.6 . . ?
C49 O18 Nd6 133.4(6) . . ?
Nd1 O18Q Nd13 105.0(2) . . ?
Nd1 O18Q Nd15 110.4(2) . . ?
Nd1 O18Q H18Q 113.5 . . ?
Nd13 O18Q H18Q 113.5 . . ?
Nd15 O18Q Nd13 100.0(2) . . ?
Nd15 O18Q H18Q 113.5 . . ?
Nd4 O19 Nd6 96.0(2) . . ?
C55 O19 Nd4 138.2(6) . . ?
C55 O19 Nd6 124.8(6) . . ?
Nd13 O19Q H19Q 111.8 . . ?
Nd14 O19Q Nd13 109.0(2) . . ?
Nd14 O19Q H19Q 111.8 . . ?
Nd15 O19Q Nd13 100.5(2) . . ?
Nd15 O19Q Nd14 111.3(2) . . ?
Nd15 O19Q H19Q 111.8 . . ?
C55 O20 Nd3 136.0(6) . . ?
Nd1 O20Q H20Q 112.4 . . ?
Nd14 O20Q Nd1 100.4(2) . . ?
Nd14 O20Q Nd15 110.8(2) . . ?
Nd14 O20Q H20Q 112.4 . . ?
Nd15 O20Q Nd1 107.6(2) . . ?
Nd15 O20Q H20Q 112.4 . . ?
C61 O21 Nd2 137.5(7) . . ?
C61 O22 Nd3 137.0(7) . . ?
C67 O23 Nd5 135.3(7) . . ?
C67 O24 Nd6 138.1(6) . . ?
C73 O25 Nd8 138.6(8) . . ?
C73 O26 Nd9 134.4(8) . . ?
C79 O27 Nd11 133.6(7) . . ?
C79 O28 Nd12 137.3(7) . . ?
C85 O29 Nd14 135.6(7) . . ?
C85 O30 Nd15 136.5(7) . . ?
Nd14 N1 H1A 108.9 . . ?
Nd14 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
C2 N1 Nd14 113.5(6) . . ?
C2 N1 H1A 108.9 . . ?
C2 N1 H1B 108.9 . . ?
C4 N2 Nd14 130.2(7) . . ?
C6 N2 Nd14 121.8(7) . . ?
C6 N2 C4 107.3(9) . . ?
C5 N3 H3 126.0 . . ?
C6 N3 H3 126.0 . . ?
C6 N3 C5 108.0(11) . . ?
Nd2 N4 H4A 109.1 . . ?
Nd2 N4 H4B 109.1 . . ?
H4A N4 H4B 107.9 . . ?
C8 N4 Nd2 112.3(7) . . ?
C8 N4 H4A 109.1 . . ?
C8 N4 H4B 109.1 . . ?
C10 N5 Nd2 130.0(10) . . ?
C12 N5 Nd2 119.9(11) . . ?
C12 N5 C10 109.7(14) . . ?
C11 N6 H6 125.4 . . ?
C12 N6 H6 125.4 . . ?
C12 N6 C11 109.1(18) . . ?
Nd5 N7 H7A 109.2 . . ?
Nd5 N7 H7B 109.2 . . ?
H7A N7 H7B 107.9 . . ?
C14 N7 Nd5 112.1(7) . . ?
C14 N7 H7A 109.2 . . ?
C14 N7 H7B 109.2 . . ?
C16 N8 Nd5 131.7(10) . . ?
C18 N8 Nd5 122.6(10) . . ?
C18 N8 C16 105.4(12) . . ?
C17 N9 H9 123.6 . . ?
C17 N9 C18 112.8(14) . . ?
C18 N9 H9 123.6 . . ?
Nd8 N10 H10A 108.9 . . ?
Nd8 N10 H10B 108.9 . . ?
H10A N10 H10B 107.7 . . ?
C20 N10 Nd8 113.4(7) . . ?
C20 N10 H10A 108.9 . . ?
C20 N10 H10B 108.9 . . ?
C22 N11 Nd8 134.0(10) . . ?
C24 N11 Nd8 121.8(10) . . ?
C24 N11 C22 103.5(14) . . ?
C23 N12 H12 123.4 . . ?
C24 N12 H12 123.4 . . ?
C24 N12 C23 113.3(16) . . ?
Nd11 N13 H13A 108.7 . . ?
Nd11 N13 H13B 108.7 . . ?
H13A N13 H13B 107.6 . . ?
C26 N13 Nd11 114.3(6) . . ?
C26 N13 H13A 108.7 . . ?
C26 N13 H13B 108.7 . . ?
C28 N14 Nd11 129.1(8) . . ?
C30 N14 Nd11 119.3(9) . . ?
C30 N14 C28 107.2(10) . . ?
C29 N15 H15 126.3 . . ?
C29 N15 C30 107.4(12) . . ?
C30 N15 H15 126.3 . . ?
Nd3 N16 H16A 108.2 . . ?
Nd3 N16 H16B 108.2 . . ?
H16A N16 H16B 107.4 . . ?
C32 N16 Nd3 116.3(5) . . ?
C32 N16 H16A 108.2 . . ?
C32 N16 H16B 108.2 . . ?
C34 N17 Nd3 132.1(6) . . ?
C36 N17 Nd3 120.5(7) . . ?
C36 N17 C34 106.4(9) . . ?
C35 N18 H18 124.9 . . ?
C35 N18 C36 110.3(10) . . ?
C36 N18 H18 124.9 . . ?
Nd15 N19 H19A 108.6 . . ?
Nd15 N19 H19B 108.6 . . ?
H19A N19 H19B 107.6 . . ?
C38 N19 Nd15 114.8(6) . . ?
C38 N19 H19A 108.6 . . ?
C38 N19 H19B 108.6 . . ?
C40 N20 Nd15 131.9(7) . . ?
C42 N20 Nd15 122.4(7) . . ?
C42 N20 C40 103.5(10) . . ?
C41 N21 H21 126.1 . . ?
C41 N21 C42 107.7(12) . . ?
C42 N21 H21 126.1 . . ?
Nd12 N22 H22A 108.5 . . ?
Nd12 N22 H22B 108.5 . . ?
H22A N22 H22B 107.5 . . ?
C44 N22 Nd12 115.2(7) . . ?
C44 N22 H22A 108.5 . . ?
C44 N22 H22B 108.5 . . ?
C46 N23 Nd12 132.0(10) . . ?
C48 N23 Nd12 119.3(10) . . ?
C48 N23 C46 107.9(12) . . ?
C47 N24 H24 123.5 . . ?
C47 N24 C48 113.1(14) . . ?
C48 N24 H24 123.5 . . ?
Nd9 N25 H25A 109.0 . . ?
Nd9 N25 H25B 109.0 . . ?
H25A N25 H25B 107.8 . . ?
C50 N25 Nd9 112.9(7) . . ?
C50 N25 H25A 109.0 . . ?
C50 N25 H25B 109.0 . . ?
C52 N26 Nd9 131.1(10) . . ?
C54 N26 Nd9 121.1(8) . . ?
C54 N26 C52 107.6(12) . . ?
C53 N27 H27 128.0 . . ?
C54 N27 H27 128.0 . . ?
C54 N27 C53 103.9(14) . . ?
Nd6 N28 H28A 108.4 . . ?
Nd6 N28 H28B 108.4 . . ?
H28A N28 H28B 107.5 . . ?
C56 N28 Nd6 115.3(8) . . ?
C56 N28 H28A 108.4 . . ?
C56 N28 H28B 108.4 . . ?
C58 N29 Nd6 133.8(10) . . ?
C60 N29 Nd6 120.2(8) . . ?
C60 N29 C58 104.6(11) . . ?
C59 N30 H30 128.1 . . ?
C59 N30 C60 103.9(13) . . ?
C60 N30 H30 128.1 . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C62 N31 H31A 109.5 . . ?
C62 N31 H31B 109.5 . . ?
C62 N31 H31C 109.5 . . ?
C64 N32 C66 104(2) . . ?
C65 N33 H33 120.5 . . ?
C65 N33 C66 119(2) . . ?
C66 N33 H33 120.5 . . ?
H34A N34 H34B 109.5 . . ?
H34A N34 H34C 109.5 . . ?
H34B N34 H34C 109.5 . . ?
C68 N34 H34A 109.5 . . ?
C68 N34 H34B 109.5 . . ?
C68 N34 H34C 109.5 . . ?
C70 N35 C72 106.0(18) . . ?
C71 N36 H36 126.9 . . ?
C71 N36 C72 106.2(17) . . ?
C72 N36 H36 126.9 . . ?
H37A N37 H37B 109.5 . . ?
H37A N37 H37C 109.5 . . ?
H37B N37 H37C 109.5 . . ?
C74 N37 H37A 109.5 . . ?
C74 N37 H37B 109.5 . . ?
C74 N37 H37C 109.5 . . ?
C76 N38 C78 116.1(14) . . ?
C77 N39 H39 125.3 . . ?
C77 N39 C78 109.4(13) . . ?
C78 N39 H39 125.3 . . ?
H40A N40 H40B 112.1 . . ?
H40A N40 H40C 94.7 . . ?
H40B N40 H40C 114.8 . . ?
C80 N40 H40A 133.1 . . ?
C80 N40 H40B 108.5 . . ?
C80 N40 H40C 88.6 . . ?
C84 N41 C82 108.4(14) . . ?
C83 N42 H42 127.0 . . ?
C84 N42 H42 127.0 . . ?
C84 N42 C83 106.1(14) . . ?
H43A N43 H43B 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
C86 N43 H43A 109.5 . . ?
C86 N43 H43B 109.5 . . ?
C86 N43 H43C 109.5 . . ?
C90 N44 C88 109.1(15) . . ?
C89 N45 H45 123.0 . . ?
C90 N45 H45 123.0 . . ?
C90 N45 C89 114.0(16) . . ?
O1 C1 C2 115.0(8) . . ?
O2 C1 O1 125.6(8) . . ?
O2 C1 C2 119.3(8) . . ?
N1 C2 C1 110.2(8) . . ?
N1 C2 H2 108.1 . . ?
N1 C2 C3 112.3(9) . . ?
C1 C2 H2 108.1 . . ?
C3 C2 C1 110.0(10) . . ?
C3 C2 H2 108.1 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C2 C3 C4 115.7(9) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N2 C4 C3 124.9(11) . . ?
C5 C4 N2 110.7(11) . . ?
C5 C4 C3 124.2(11) . . ?
N3 C5 H5 128.3 . . ?
C4 C5 N3 103.5(11) . . ?
C4 C5 H5 128.3 . . ?
N2 C6 N3 110.4(11) . . ?
N2 C6 H6A 124.8 . . ?
N3 C6 H6A 124.8 . . ?
O3 C7 C8 115.9(10) . . ?
O4 C7 O3 124.5(9) . . ?
O4 C7 C8 119.5(10) . . ?
N4 C8 C7 111.8(11) . . ?
N4 C8 H8 107.2 . . ?
N4 C8 C9 111.6(11) . . ?
C7 C8 H8 107.2 . . ?
C7 C8 C9 111.7(13) . . ?
C9 C8 H8 107.2 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.1(10) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N5 C10 C9 126.8(13) . . ?
C11 C10 N5 107.2(16) . . ?
C11 C10 C9 125.8(15) . . ?
N6 C11 H11 126.2 . . ?
C10 C11 N6 107.7(17) . . ?
C10 C11 H11 126.2 . . ?
N5 C12 N6 106.0(17) . . ?
N5 C12 H12A 127.0 . . ?
N6 C12 H12A 127.0 . . ?
O5 C13 O6 123.9(11) . . ?
O5 C13 C14 118.0(11) . . ?
O6 C13 C14 117.9(10) . . ?
N7 C14 C13 108.8(9) . . ?
N7 C14 H14 109.4 . . ?
N7 C14 C15 110.3(12) . . ?
C13 C14 H14 109.4 . . ?
C13 C14 C15 109.4(12) . . ?
C15 C14 H14 109.4 . . ?
C14 C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 C14 118.6(12) . . ?
C16 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
N8 C16 C15 122.8(12) . . ?
C17 C16 N8 110.4(16) . . ?
C17 C16 C15 126.7(16) . . ?
N9 C17 C16 104.9(16) . . ?
N9 C17 H17 127.6 . . ?
C16 C17 H17 127.6 . . ?
N8 C18 N9 106.6(15) . . ?
N8 C18 H18A 126.7 . . ?
N9 C18 H18A 126.7 . . ?
O7 C19 O8 125.7(9) . . ?
O7 C19 C20 117.4(9) . . ?
O8 C19 C20 116.9(9) . . ?
N10 C20 C19 108.8(9) . . ?
N10 C20 H20 108.2 . . ?
N10 C20 C21 114.8(12) . . ?
C19 C20 H20 108.2 . . ?
C19 C20 C21 108.6(12) . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 115.3(12) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N11 C22 C21 124.7(15) . . ?
N11 C22 C23 110.3(16) . . ?
C23 C22 C21 125.0(17) . . ?
N12 C23 C22 102.6(17) . . ?
N12 C23 H23 128.7 . . ?
C22 C23 H23 128.7 . . ?
N11 C24 H24A 125.1 . . ?
N12 C24 N11 109.8(16) . . ?
N12 C24 H24A 125.1 . . ?
O9 C25 O10 123.2(8) . . ?
O9 C25 C26 119.7(8) . . ?
O10 C25 C26 117.0(9) . . ?
N13 C26 H26 110.1 . . ?
N13 C26 C27 107.4(8) . . ?
C25 C26 N13 109.6(7) . . ?
C25 C26 H26 110.1 . . ?
C25 C26 C27 109.6(9) . . ?
C27 C26 H26 110.1 . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 116.9(8) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
N14 C28 C27 124.7(10) . . ?
C29 C28 N14 105.9(12) . . ?
C29 C28 C27 129.4(13) . . ?
N15 C29 C28 109.5(13) . . ?
N15 C29 H29 125.2 . . ?
C28 C29 H29 125.2 . . ?
N14 C30 N15 109.9(13) . . ?
N14 C30 H30A 125.1 . . ?
N15 C30 H30A 125.1 . . ?
O11 C31 O12 124.8(8) . . ?
O11 C31 C32 116.0(8) . . ?
O12 C31 C32 119.2(8) . . ?
N16 C32 C31 110.3(7) . . ?
N16 C32 H32 108.4 . . ?
N16 C32 C33 111.9(7) . . ?
C31 C32 H32 108.4 . . ?
C31 C32 C33 109.3(8) . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.5(8) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N17 C34 C33 125.5(9) . . ?
C35 C34 N17 110.4(10) . . ?
C35 C34 C33 124.1(10) . . ?
N18 C35 C34 104.6(10) . . ?
N18 C35 H35 127.7 . . ?
C34 C35 H35 127.7 . . ?
N17 C36 N18 108.3(11) . . ?
N17 C36 H36A 125.9 . . ?
N18 C36 H36A 125.9 . . ?
O13 C37 C38 115.5(9) . . ?
O14 C37 O13 125.0(8) . . ?
O14 C37 C38 119.5(8) . . ?
N19 C38 C37 110.7(8) . . ?
N19 C38 H38 108.3 . . ?
N19 C38 C39 110.8(9) . . ?
C37 C38 H38 108.3 . . ?
C37 C38 C39 110.5(10) . . ?
C39 C38 H38 108.3 . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
C38 C39 C40 116.5(8) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N20 C40 C39 120.6(10) . . ?
C41 C40 N20 108.4(11) . . ?
C41 C40 C39 130.7(11) . . ?
N21 C41 H41 125.2 . . ?
C40 C41 N21 109.6(12) . . ?
C40 C41 H41 125.2 . . ?
N20 C42 N21 110.7(11) . . ?
N20 C42 H42A 124.7 . . ?
N21 C42 H42A 124.7 . . ?
O15 C43 O16 125.3(9) . . ?
O15 C43 C44 117.1(9) . . ?
O16 C43 C44 117.5(9) . . ?
N22 C44 C43 109.7(9) . . ?
N22 C44 H44 108.4 . . ?
N22 C44 C45 110.9(12) . . ?
C43 C44 H44 108.4 . . ?
C45 C44 C43 110.8(11) . . ?
C45 C44 H44 108.4 . . ?
C44 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 C44 116.7(10) . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
N23 C46 C45 124.6(12) . . ?
C47 C46 N23 108.8(18) . . ?
C47 C46 C45 126.6(16) . . ?
N24 C47 C46 106.7(16) . . ?
N24 C47 H47 126.6 . . ?
C46 C47 H47 126.6 . . ?
N23 C48 N24 103.5(17) . . ?
N23 C48 H48 128.3 . . ?
N24 C48 H48 128.3 . . ?
O17 C49 O18 125.4(8) . . ?
O17 C49 C50 116.3(9) . . ?
O18 C49 C50 118.2(8) . . ?
N25 C50 C49 109.0(9) . . ?
N25 C50 H50 109.0 . . ?
N25 C50 C51 110.5(10) . . ?
C49 C50 H50 109.0 . . ?
C51 C50 C49 110.4(11) . . ?
C51 C50 H50 109.0 . . ?
C50 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
C50 C51 C52 115.3(11) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
N26 C52 C51 124.6(15) . . ?
C53 C52 N26 109.2(15) . . ?
C53 C52 C51 125.8(14) . . ?
N27 C53 H53 125.5 . . ?
C52 C53 N27 109.0(15) . . ?
C52 C53 H53 125.5 . . ?
N26 C54 N27 110.0(13) . . ?
N26 C54 H54 125.0 . . ?
N27 C54 H54 125.0 . . ?
O19 C55 O20 124.7(8) . . ?
O19 C55 C56 116.3(9) . . ?
O20 C55 C56 119.1(9) . . ?
N28 C56 C55 108.6(10) . . ?
N28 C56 H56 109.4 . . ?
N28 C56 C57 112.1(12) . . ?
C55 C56 H56 109.4 . . ?
C55 C56 C57 108.0(12) . . ?
C57 C56 H56 109.4 . . ?
C56 C57 H57A 107.4 . . ?
C56 C57 H57B 107.4 . . ?
H57A C57 H57B 106.9 . . ?
C58 C57 C56 119.8(11) . . ?
C58 C57 H57A 107.4 . . ?
C58 C57 H57B 107.4 . . ?
N29 C58 C57 121.3(14) . . ?
C59 C58 N29 105.3(13) . . ?
C59 C58 C57 133.3(13) . . ?
N30 C59 C58 112.6(13) . . ?
N30 C59 H59 123.7 . . ?
C58 C59 H59 123.7 . . ?
N29 C60 N30 113.5(13) . . ?
N29 C60 H60 123.3 . . ?
N30 C60 H60 123.3 . . ?
O21 C61 O22 127.3(10) . . ?
O21 C61 C62 117.3(11) . . ?
O22 C61 C62 115.4(10) . . ?
N31 C62 C61 108.6(11) . . ?
N31 C62 H62 109.7 . . ?
N31 C62 C63 112.8(13) . . ?
C61 C62 H62 109.7 . . ?
C61 C62 C63 106.5(15) . . ?
C63 C62 H62 109.7 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 C62 115.4(14) . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
N32 C64 C63 120(2) . . ?
N32 C64 C65 115(2) . . ?
C65 C64 C63 125(2) . . ?
N33 C65 C64 98(2) . . ?
N33 C65 H65 130.9 . . ?
C64 C65 H65 130.9 . . ?
N32 C66 H66 128.0 . . ?
N33 C66 N32 104(2) . . ?
N33 C66 H66 128.0 . . ?
O23 C67 O24 127.1(9) . . ?
O23 C67 C68 118.5(12) . . ?
O24 C67 C68 114.4(12) . . ?
N34 C68 C67 109.4(12) . . ?
N34 C68 H68 107.0 . . ?
N34 C68 C69 112.0(13) . . ?
C67 C68 H68 107.0 . . ?
C67 C68 C69 113.9(12) . . ?
C69 C68 H68 107.0 . . ?
C68 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 C68 110.3(13) . . ?
C70 C69 H69A 109.6 . . ?
C70 C69 H69B 109.6 . . ?
N35 C70 C69 130.6(15) . . ?
N35 C70 C71 108.9(17) . . ?
C71 C70 C69 120.5(18) . . ?
N36 C71 C70 108.1(18) . . ?
N36 C71 H71 126.0 . . ?
C70 C71 H71 126.0 . . ?
N35 C72 H72 124.6 . . ?
N36 C72 N35 111(2) . . ?
N36 C72 H72 124.6 . . ?
O25 C73 O26 128.3(12) . . ?
O25 C73 C74 114.8(14) . . ?
O26 C73 C74 116.9(15) . . ?
N37 C74 C73 110.7(15) . . ?
N37 C74 H74 107.6 . . ?
N37 C74 C75 111.2(13) . . ?
C73 C74 H74 107.6 . . ?
C73 C74 C75 112.0(14) . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 110.1 . . ?
C74 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 C74 107.9(13) . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
N38 C76 C75 124.9(14) . . ?
N38 C76 C77 102.9(14) . . ?
C77 C76 C75 132.1(13) . . ?
N39 C77 C76 109.6(13) . . ?
N39 C77 H77 125.2 . . ?
C76 C77 H77 125.2 . . ?
N38 C78 H78 129.2 . . ?
N39 C78 N38 101.5(14) . . ?
N39 C78 H78 129.2 . . ?
O27 C79 O28 122.3(11) . . ?
O27 C79 C80 119.4(11) . . ?
O28 C79 C80 118.2(11) . . ?
N40 C80 C79 106.9(11) . . ?
N40 C80 H80 106.2 . . ?
N40 C80 C81 111.8(12) . . ?
C79 C80 H80 106.2 . . ?
C81 C80 C79 118.8(11) . . ?
C81 C80 H80 106.2 . . ?
C80 C81 H81A 108.3 . . ?
C80 C81 H81B 108.3 . . ?
C80 C81 C82 115.7(14) . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
N41 C82 C81 124.2(12) . . ?
C83 C82 N41 107.2(14) . . ?
C83 C82 C81 128.6(15) . . ?
N42 C83 H83 126.1 . . ?
C82 C83 N42 107.7(15) . . ?
C82 C83 H83 126.1 . . ?
N41 C84 N42 110.3(17) . . ?
N41 C84 H84 124.8 . . ?
N42 C84 H84 124.8 . . ?
O29 C85 O30 128.1(11) . . ?
O29 C85 C86 115.5(11) . . ?
O30 C85 C86 116.3(12) . . ?
N43 C86 C85 111.4(11) . . ?
N43 C86 H86 107.3 . . ?
N43 C86 C87 109.3(14) . . ?
C85 C86 H86 107.3 . . ?
C85 C86 C87 114.0(15) . . ?
C87 C86 H86 107.3 . . ?
C86 C87 H87A 109.3 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 C86 111.6(14) . . ?
C88 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
N44 C88 C87 130.7(14) . . ?
N44 C88 C89 106.7(16) . . ?
C89 C88 C87 122.5(17) . . ?
N45 C89 C88 104.1(16) . . ?
N45 C89 H89 128.0 . . ?
C88 C89 H89 128.0 . . ?
N44 C90 H90 127.0 . . ?
N45 C90 N44 106.0(17) . . ?
N45 C90 H90 127.0 . . ?
O31 Cl2 O32 110.5(6) . . ?
O31 Cl2 O33 105.3(8) . . ?
O31 Cl2 O34 112.0(5) . . ?
O32 Cl2 O33 108.1(10) . . ?
O32 Cl2 O34 110.5(6) . . ?
O33 Cl2 O34 110.3(7) . . ?
O35 Cl3 O37 111.4(8) . . ?
O36 Cl3 O35 112.1(7) . . ?
O36 Cl3 O37 109.3(11) . . ?
O38 Cl3 O35 110.9(8) . . ?
O38 Cl3 O36 114.7(11) . . ?
O38 Cl3 O37 97.6(13) . . ?
O39 Cl4 O42 109.6(11) . . ?
O40 Cl4 O39 109.8(11) . . ?
O40 Cl4 O41 109.7(10) . . ?
O40 Cl4 O42 107.0(10) . . ?
O41 Cl4 O39 114.0(12) . . ?
O41 Cl4 O42 106.6(9) . . ?
O43 Cl5 O44 108.4(14) . . ?
O43 Cl5 O45 106.9(14) . . ?
O43 Cl5 O46 116.5(14) . . ?
O45 Cl5 O44 105.7(15) . . ?
O46 Cl5 O44 105.1(13) . . ?
O46 Cl5 O45 113.6(16) . . ?
O49 Cl6 O47 107.2(14) . . ?
O50 Cl6 O47 111.0(10) . . ?
O50 Cl6 O49 109.5(13) . . ?
O72 Cl6 O47 109.0(13) . . ?
O72 Cl6 O49 106.2(15) . . ?
O72 Cl6 O50 113.7(13) . . ?
O51 Cl7 O53 111.9(16) . . ?
O51 Cl7 O54 109.9(18) . . ?
O52 Cl7 O51 114.3(17) . . ?
O52 Cl7 O53 118.3(14) . . ?
O52 Cl7 O54 99.3(12) . . ?
O54 Cl7 O53 101.2(16) . . ?
O55 Cl10 O56 102.8(18) . . ?
O55 Cl10 O58 113.1(17) . . ?
O57 Cl10 O55 106.8(18) . . ?
O57 Cl10 O56 104.7(19) . . ?
O57 Cl10 O58 128.7(16) . . ?
O58 Cl10 O56 96.7(16) . . ?
O60 Cl11 O59 96.6(13) . . ?
O60 Cl11 O61 117.3(11) . . ?
O60 Cl11 O62 117.2(10) . . ?
O61 Cl11 O59 104.5(12) . . ?
O62 Cl11 O59 105.2(11) . . ?
O62 Cl11 O61 112.8(7) . . ?
O63 Cl12 O64 115.8(15) . . ?
O63 Cl12 O65 110.7(10) . . ?
O65 Cl12 O64 85.1(13) . . ?
O66 Cl12 O63 118.1(12) . . ?
O66 Cl12 O64 101.6(16) . . ?
O66 Cl12 O65 120.4(13) . . ?
O67 Cl14 O69 96.1(17) . . ?
O68 Cl14 O67 115.7(16) . . ?
O68 Cl14 O69 94.6(17) . . ?
O70 Cl14 O67 115.5(14) . . ?
O70 Cl14 O68 125.2(14) . . ?
O70 Cl14 O69 98.2(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 O2 -35.0(16) . . . . ?
Nd1 O1 C1 C2 147.4(7) . . . . ?
Nd1 O11 C31 O12 -39.0(14) . . . . ?
Nd1 O11 C31 C32 143.2(7) . . . . ?
Nd2 O2 C1 O1 13.2(15) . . . . ?
Nd2 O2 C1 C2 -169.3(7) . . . . ?
Nd2 O3 C7 O4 171.2(8) . . . . ?
Nd2 O3 C7 C8 -7.7(14) . . . . ?
Nd2 O21 C61 O22 -12(3) . . . . ?
Nd2 O21 C61 C62 165.2(11) . . . . ?
Nd2 N4 C8 C7 41.9(14) . . . . ?
Nd2 N4 C8 C9 -83.9(10) . . . . ?
Nd2 N5 C10 C9 5(3) . . . . ?
Nd2 N5 C10 C11 -170.0(16) . . . . ?
Nd2 N5 C12 N6 168.2(15) . . . . ?
Nd3 O11 C31 O12 166.3(7) . . . . ?
Nd3 O11 C31 C32 -11.6(10) . . . . ?
Nd3 O20 C55 O19 18.7(18) . . . . ?
Nd3 O20 C55 C56 -162.9(10) . . . . ?
Nd3 O22 C61 O21 13(3) . . . . ?
Nd3 O22 C61 C62 -164.2(11) . . . . ?
Nd3 N16 C32 C31 37.6(9) . . . . ?
Nd3 N16 C32 C33 -84.2(8) . . . . ?
Nd3 N17 C34 C33 13.6(13) . . . . ?
Nd3 N17 C34 C35 -168.4(6) . . . . ?
Nd3 N17 C36 N18 171.0(6) . . . . ?
Nd4 O3 C7 O4 -41.4(17) . . . . ?
Nd4 O3 C7 C8 139.7(10) . . . . ?
Nd4 O19 C55 O20 -28.2(18) . . . . ?
Nd4 O19 C55 C56 153.4(9) . . . . ?
Nd5 O4 C7 O3 8.8(17) . . . . ?
Nd5 O4 C7 C8 -172.3(10) . . . . ?
Nd5 O5 C13 O6 160.5(11) . . . . ?
Nd5 O5 C13 C14 -15.2(16) . . . . ?
Nd5 O23 C67 O24 -22(2) . . . . ?
Nd5 O23 C67 C68 155.4(10) . . . . ?
Nd5 N7 C14 C13 41.5(13) . . . . ?
Nd5 N7 C14 C15 -78.5(12) . . . . ?
Nd5 N8 C16 C15 9(2) . . . . ?
Nd5 N8 C16 C17 -173.8(10) . . . . ?
Nd5 N8 C18 N9 174.7(9) . . . . ?
Nd6 O18 C49 O17 14.8(15) . . . . ?
Nd6 O18 C49 C50 -162.3(7) . . . . ?
Nd6 O19 C55 O20 166.2(8) . . . . ?
Nd6 O19 C55 C56 -12.2(15) . . . . ?
Nd6 O24 C67 O23 22(2) . . . . ?
Nd6 O24 C67 C68 -155.0(10) . . . . ?
Nd6 N28 C56 C55 41.4(15) . . . . ?
Nd6 N28 C56 C57 -77.8(11) . . . . ?
Nd6 N29 C58 C57 14.4(18) . . . . ?
Nd6 N29 C58 C59 -167.2(9) . . . . ?
Nd6 N29 C60 N30 170.9(8) . . . . ?
Nd7 O5 C13 O6 -34(2) . . . . ?
Nd7 O5 C13 C14 150.6(9) . . . . ?
Nd7 O17 C49 O18 -30.5(16) . . . . ?
Nd7 O17 C49 C50 146.6(8) . . . . ?
Nd8 O6 C13 O5 23(2) . . . . ?
Nd8 O6 C13 C14 -160.8(11) . . . . ?
Nd8 O7 C19 O8 165.6(8) . . . . ?
Nd8 O7 C19 C20 -12.1(14) . . . . ?
Nd8 O25 C73 O26 21(3) . . . . ?
Nd8 O25 C73 C74 -158.8(11) . . . . ?
Nd8 N10 C20 C19 42.3(14) . . . . ?
Nd8 N10 C20 C21 -79.6(11) . . . . ?
Nd8 N11 C22 C21 9(2) . . . . ?
Nd8 N11 C22 C23 -168.9(11) . . . . ?
Nd8 N11 C24 N12 174.8(11) . . . . ?
Nd9 O16 C43 O15 12.4(19) . . . . ?
Nd9 O16 C43 C44 -172.1(8) . . . . ?
Nd9 O17 C49 O18 164.8(7) . . . . ?
Nd9 O17 C49 C50 -18.1(12) . . . . ?
Nd9 O26 C73 O25 -20(2) . . . . ?
Nd9 O26 C73 C74 160.4(10) . . . . ?
Nd9 N25 C50 C49 41.5(11) . . . . ?
Nd9 N25 C50 C51 -80.0(10) . . . . ?
Nd9 N26 C52 C51 7(2) . . . . ?
Nd9 N26 C52 C53 -179.7(12) . . . . ?
Nd9 N26 C54 N27 177.6(9) . . . . ?
Nd10 O7 C19 O8 -34.9(17) . . . . ?
Nd10 O7 C19 C20 147.4(10) . . . . ?
Nd10 O15 C43 O16 -35.5(17) . . . . ?
Nd10 O15 C43 C44 148.9(8) . . . . ?
Nd11 O8 C19 O7 14.3(16) . . . . ?
Nd11 O8 C19 C20 -167.9(9) . . . . ?
Nd11 O9 C25 O10 171.7(7) . . . . ?
Nd11 O9 C25 C26 -10.5(12) . . . . ?
Nd11 O27 C79 O28 -41(2) . . . . ?
Nd11 O27 C79 C80 140.8(10) . . . . ?
Nd11 N13 C26 C25 35.0(10) . . . . ?
Nd11 N13 C26 C27 -83.9(8) . . . . ?
Nd11 N14 C28 C27 25.6(16) . . . . ?
Nd11 N14 C28 C29 -154.6(9) . . . . ?
Nd11 N14 C30 N15 159.5(10) . . . . ?
Nd12 O14 C37 O13 14.4(15) . . . . ?
Nd12 O14 C37 C38 -166.9(7) . . . . ?
Nd12 O15 C43 O16 169.5(9) . . . . ?
Nd12 O15 C43 C44 -6.1(14) . . . . ?
Nd12 O28 C79 O27 34(2) . . . . ?
Nd12 O28 C79 C80 -148.3(11) . . . . ?
Nd12 N22 C44 C43 39.0(13) . . . . ?
Nd12 N22 C44 C45 -83.8(11) . . . . ?
Nd12 N23 C46 C45 12.4(18) . . . . ?
Nd12 N23 C46 C47 -170.4(9) . . . . ?
Nd12 N23 C48 N24 172.7(8) . . . . ?
Nd13 O9 C25 O10 -42.6(15) . . . . ?
Nd13 O9 C25 C26 135.2(8) . . . . ?
Nd13 O13 C37 O14 -37.5(15) . . . . ?
Nd13 O13 C37 C38 143.7(7) . . . . ?
Nd14 O1 C1 O2 167.8(7) . . . . ?
Nd14 O1 C1 C2 -9.8(12) . . . . ?
Nd14 O10 C25 O9 11.7(15) . . . . ?
Nd14 O10 C25 C26 -166.1(7) . . . . ?
Nd14 O29 C85 O30 -15(2) . . . . ?
Nd14 O29 C85 C86 168.3(11) . . . . ?
Nd14 N1 C2 C1 42.9(10) . . . . ?
Nd14 N1 C2 C3 -80.1(9) . . . . ?
Nd14 N2 C4 C3 12.5(15) . . . . ?
Nd14 N2 C4 C5 -172.0(9) . . . . ?
Nd14 N2 C6 N3 170.6(8) . . . . ?
Nd15 O12 C31 O11 15.7(14) . . . . ?
Nd15 O12 C31 C32 -166.5(6) . . . . ?
Nd15 O13 C37 O14 171.4(7) . . . . ?
Nd15 O13 C37 C38 -7.3(11) . . . . ?
Nd15 O30 C85 O29 26(2) . . . . ?
Nd15 O30 C85 C86 -156.6(11) . . . . ?
Nd15 N19 C38 C37 40.7(10) . . . . ?
Nd15 N19 C38 C39 -82.2(9) . . . . ?
Nd15 N20 C40 C39 19.6(15) . . . . ?
Nd15 N20 C40 C41 -166.4(11) . . . . ?
Nd15 N20 C42 N21 168.3(10) . . . . ?
O1 C1 C2 N1 -22.9(12) . . . . ?
O1 C1 C2 C3 101.4(11) . . . . ?
O2 C1 C2 N1 159.4(9) . . . . ?
O2 C1 C2 C3 -76.3(12) . . . . ?
O3 C7 C8 N4 -24.1(17) . . . . ?
O3 C7 C8 C9 101.7(13) . . . . ?
O4 C7 C8 N4 157.0(11) . . . . ?
O4 C7 C8 C9 -77.2(14) . . . . ?
O5 C13 C14 N7 -19.2(18) . . . . ?
O5 C13 C14 C15 101.4(14) . . . . ?
O6 C13 C14 N7 164.8(13) . . . . ?
O6 C13 C14 C15 -74.6(17) . . . . ?
O7 C19 C20 N10 -21.0(17) . . . . ?
O7 C19 C20 C21 104.6(12) . . . . ?
O8 C19 C20 N10 161.1(11) . . . . ?
O8 C19 C20 C21 -73.4(14) . . . . ?
O9 C25 C26 N13 -17.0(13) . . . . ?
O9 C25 C26 C27 100.5(11) . . . . ?
O10 C25 C26 N13 160.9(9) . . . . ?
O10 C25 C26 C27 -81.5(11) . . . . ?
O11 C31 C32 N16 -17.5(11) . . . . ?
O11 C31 C32 C33 105.9(9) . . . . ?
O12 C31 C32 N16 164.5(8) . . . . ?
O12 C31 C32 C33 -72.1(10) . . . . ?
O13 C37 C38 N19 -22.2(12) . . . . ?
O13 C37 C38 C39 100.9(10) . . . . ?
O14 C37 C38 N19 159.0(9) . . . . ?
O14 C37 C38 C39 -77.9(11) . . . . ?
O15 C43 C44 N22 -22.5(16) . . . . ?
O15 C43 C44 C45 100.3(12) . . . . ?
O16 C43 C44 N22 161.5(11) . . . . ?
O16 C43 C44 C45 -75.6(15) . . . . ?
O17 C49 C50 N25 -17.2(13) . . . . ?
O17 C49 C50 C51 104.3(11) . . . . ?
O18 C49 C50 N25 160.1(9) . . . . ?
O18 C49 C50 C51 -78.3(12) . . . . ?
O19 C55 C56 N28 -19.8(17) . . . . ?
O19 C55 C56 C57 101.9(13) . . . . ?
O20 C55 C56 N28 161.6(12) . . . . ?
O20 C55 C56 C57 -76.6(14) . . . . ?
O21 C61 C62 N31 -7(2) . . . . ?
O21 C61 C62 C63 115.1(16) . . . . ?
O22 C61 C62 N31 171.3(14) . . . . ?
O22 C61 C62 C63 -67.1(17) . . . . ?
O23 C67 C68 N34 -3(2) . . . . ?
O23 C67 C68 C69 123.0(15) . . . . ?
O24 C67 C68 N34 174.4(13) . . . . ?
O24 C67 C68 C69 -59.3(19) . . . . ?
O25 C73 C74 N37 174.4(14) . . . . ?
O25 C73 C74 C75 -60.8(17) . . . . ?
O26 C73 C74 N37 -5.9(19) . . . . ?
O26 C73 C74 C75 118.9(16) . . . . ?
O27 C79 C80 N40 43.1(18) . . . . ?
O27 C79 C80 C81 170.7(14) . . . . ?
O28 C79 C80 N40 -135.1(14) . . . . ?
O28 C79 C80 C81 -7(2) . . . . ?
O29 C85 C86 N43 -13(2) . . . . ?
O29 C85 C86 C87 111.7(16) . . . . ?
O30 C85 C86 N43 170.1(15) . . . . ?
O30 C85 C86 C87 -65.7(19) . . . . ?
N1 C2 C3 C4 76.9(14) . . . . ?
N2 C4 C5 N3 3.3(15) . . . . ?
N4 C8 C9 C10 73.6(16) . . . . ?
N5 C10 C11 N6 1(3) . . . . ?
N7 C14 C15 C16 77.5(15) . . . . ?
N8 C16 C17 N9 0.2(19) . . . . ?
N10 C20 C21 C22 71.2(17) . . . . ?
N11 C22 C23 N12 -5.4(19) . . . . ?
N13 C26 C27 C28 73.4(11) . . . . ?
N14 C28 C29 N15 -3.0(15) . . . . ?
N16 C32 C33 C34 73.8(10) . . . . ?
N17 C34 C35 N18 -0.6(11) . . . . ?
N19 C38 C39 C40 76.6(12) . . . . ?
N20 C40 C41 N21 2.3(19) . . . . ?
N22 C44 C45 C46 72.7(14) . . . . ?
N23 C46 C47 N24 -0.3(15) . . . . ?
N25 C50 C51 C52 79.5(15) . . . . ?
N26 C52 C53 N27 5(2) . . . . ?
N28 C56 C57 C58 73.2(16) . . . . ?
N29 C58 C59 N30 -0.9(16) . . . . ?
N31 C62 C63 C64 51.7(19) . . . . ?
N32 C64 C65 N33 1(3) . . . . ?
N34 C68 C69 C70 54.7(17) . . . . ?
N35 C70 C71 N36 -1(2) . . . . ?
N37 C74 C75 C76 54.8(16) . . . . ?
N38 C76 C77 N39 -7(2) . . . . ?
N40 C80 C81 C82 59.0(18) . . . . ?
N41 C82 C83 N42 5(2) . . . . ?
N43 C86 C87 C88 60.4(18) . . . . ?
N44 C88 C89 N45 -3(2) . . . . ?
C1 C2 C3 C4 -46.2(14) . . . . ?
C2 C3 C4 N2 -37.6(17) . . . . ?
C2 C3 C4 C5 147.5(13) . . . . ?
C3 C4 C5 N3 178.9(11) . . . . ?
C4 N2 C6 N3 -0.5(13) . . . . ?
C5 N3 C6 N2 2.6(15) . . . . ?
C6 N2 C4 C3 -177.4(11) . . . . ?
C6 N2 C4 C5 -1.9(14) . . . . ?
C6 N3 C5 C4 -3.5(15) . . . . ?
C7 C8 C9 C10 -52.2(18) . . . . ?
C8 C9 C10 N5 -29(3) . . . . ?
C8 C9 C10 C11 146(2) . . . . ?
C9 C10 C11 N6 -174(2) . . . . ?
C10 N5 C12 N6 -5(3) . . . . ?
C11 N6 C12 N5 6(3) . . . . ?
C12 N5 C10 C9 177.5(19) . . . . ?
C12 N5 C10 C11 2(3) . . . . ?
C12 N6 C11 C10 -5(3) . . . . ?
C13 C14 C15 C16 -42.1(17) . . . . ?
C14 C15 C16 N8 -37(2) . . . . ?
C14 C15 C16 C17 147.0(16) . . . . ?
C15 C16 C17 N9 177.0(15) . . . . ?
C16 N8 C18 N9 0.5(15) . . . . ?
C17 N9 C18 N8 -0.5(19) . . . . ?
C18 N8 C16 C15 -177.5(13) . . . . ?
C18 N8 C16 C17 -0.5(16) . . . . ?
C18 N9 C17 C16 0(2) . . . . ?
C19 C20 C21 C22 -50.8(17) . . . . ?
C20 C21 C22 N11 -30(2) . . . . ?
C20 C21 C22 C23 147.4(16) . . . . ?
C21 C22 C23 N12 177.2(15) . . . . ?
C22 N11 C24 N12 2.6(17) . . . . ?
C23 N12 C24 N11 -7(2) . . . . ?
C24 N11 C22 C21 179.3(13) . . . . ?
C24 N11 C22 C23 1.8(16) . . . . ?
C24 N12 C23 C22 7(2) . . . . ?
C25 C26 C27 C28 -45.6(13) . . . . ?
C26 C27 C28 N14 -42.6(15) . . . . ?
C26 C27 C28 C29 137.6(12) . . . . ?
C27 C28 C29 N15 176.9(12) . . . . ?
C28 N14 C30 N15 0.9(18) . . . . ?
C29 N15 C30 N14 -3(2) . . . . ?
C30 N14 C28 C27 -178.7(12) . . . . ?
C30 N14 C28 C29 1.2(15) . . . . ?
C30 N15 C29 C28 3.6(18) . . . . ?
C31 C32 C33 C34 -48.7(11) . . . . ?
C32 C33 C34 N17 -35.3(13) . . . . ?
C32 C33 C34 C35 146.9(9) . . . . ?
C33 C34 C35 N18 177.5(9) . . . . ?
C34 N17 C36 N18 1.6(11) . . . . ?
C35 N18 C36 N17 -2.1(13) . . . . ?
C36 N17 C34 C33 -178.7(9) . . . . ?
C36 N17 C34 C35 -0.6(10) . . . . ?
C36 N18 C35 C34 1.6(12) . . . . ?
C37 C38 C39 C40 -46.5(13) . . . . ?
C38 C39 C40 N20 -40.9(15) . . . . ?
C38 C39 C40 C41 146.7(15) . . . . ?
C39 C40 C41 N21 175.4(13) . . . . ?
C40 N20 C42 N21 3.1(15) . . . . ?
C41 N21 C42 N20 -1.9(19) . . . . ?
C42 N20 C40 C39 -177.3(11) . . . . ?
C42 N20 C40 C41 -3.3(15) . . . . ?
C42 N21 C41 C40 0(2) . . . . ?
C43 C44 C45 C46 -49.5(15) . . . . ?
C44 C45 C46 N23 -33.2(18) . . . . ?
C44 C45 C46 C47 150.1(13) . . . . ?
C45 C46 C47 N24 176.8(13) . . . . ?
C46 N23 C48 N24 1.6(14) . . . . ?
C47 N24 C48 N23 -2.0(17) . . . . ?
C48 N23 C46 C45 -178.1(12) . . . . ?
C48 N23 C46 C47 -0.9(15) . . . . ?
C48 N24 C47 C46 1.4(17) . . . . ?
C49 C50 C51 C52 -41.1(16) . . . . ?
C50 C51 C52 N26 -38(2) . . . . ?
C50 C51 C52 C53 150.4(17) . . . . ?
C51 C52 C53 N27 178.4(15) . . . . ?
C52 N26 C54 N27 1.7(16) . . . . ?
C53 N27 C54 N26 1.4(18) . . . . ?
C54 N26 C52 C51 -177.6(13) . . . . ?
C54 N26 C52 C53 -4.5(17) . . . . ?
C54 N27 C53 C52 -4(2) . . . . ?
C55 C56 C57 C58 -46.3(16) . . . . ?
C56 C57 C58 N29 -36.0(19) . . . . ?
C56 C57 C58 C59 146.1(15) . . . . ?
C57 C58 C59 N30 177.2(14) . . . . ?
C58 N29 C60 N30 2.2(15) . . . . ?
C59 N30 C60 N29 -2.7(16) . . . . ?
C60 N29 C58 C57 -179.2(12) . . . . ?
C60 N29 C58 C59 -0.8(13) . . . . ?
C60 N30 C59 C58 2.2(16) . . . . ?
C61 C62 C63 C64 -67.2(18) . . . . ?
C62 C63 C64 N32 95(3) . . . . ?
C62 C63 C64 C65 -82(2) . . . . ?
C63 C64 C65 N33 179(2) . . . . ?
C64 N32 C66 N33 5(3) . . . . ?
C65 N33 C66 N32 -6(4) . . . . ?
C66 N32 C64 C63 178(2) . . . . ?
C66 N32 C64 C65 -4(3) . . . . ?
C66 N33 C65 C64 3(3) . . . . ?
C67 C68 C69 C70 -70.1(19) . . . . ?
C68 C69 C70 N35 71(2) . . . . ?
C68 C69 C70 C71 -107.5(16) . . . . ?
C69 C70 C71 N36 177.9(15) . . . . ?
C70 N35 C72 N36 2(2) . . . . ?
C71 N36 C72 N35 -3(2) . . . . ?
C72 N35 C70 C69 -179.5(17) . . . . ?
C72 N35 C70 C71 -1(2) . . . . ?
C72 N36 C71 C70 2(2) . . . . ?
C73 C74 C75 C76 -69.7(17) . . . . ?
C74 C75 C76 N38 81(2) . . . . ?
C74 C75 C76 C77 -104(2) . . . . ?
C75 C76 C77 N39 177.3(19) . . . . ?
C76 N38 C78 N39 0(2) . . . . ?
C77 N39 C78 N38 -5(2) . . . . ?
C78 N38 C76 C75 -179.9(18) . . . . ?
C78 N38 C76 C77 4(2) . . . . ?
C78 N39 C77 C76 8(2) . . . . ?
C79 C80 C81 C82 -66.3(18) . . . . ?
C80 C81 C82 N41 62(2) . . . . ?
C80 C81 C82 C83 -115(2) . . . . ?
C81 C82 C83 N42 -177.2(18) . . . . ?
C82 N41 C84 N42 3(2) . . . . ?
C83 N42 C84 N41 0(3) . . . . ?
C84 N41 C82 C81 177.3(18) . . . . ?
C84 N41 C82 C83 -5(2) . . . . ?
C84 N42 C83 C82 -3(2) . . . . ?
C85 C86 C87 C88 -64.9(18) . . . . ?
C86 C87 C88 N44 73(2) . . . . ?
C86 C87 C88 C89 -105.5(18) . . . . ?
C87 C88 C89 N45 176.4(16) . . . . ?
C88 N44 C90 N45 1(2) . . . . ?
C89 N45 C90 N44 -3(2) . . . . ?
C90 N44 C88 C87 -177.9(17) . . . . ?
C90 N44 C88 C89 1(2) . . . . ?
C90 N45 C89 C88 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.983(11)
2 0.017(11)
# start Validation Reply Form
_vrf_PLAT910_ndcl15_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gdbr15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015731'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H157 Br Gd15 N45 O56, 4(Br), 10(Cl O4), 10(O)'
_chemical_formula_sum            'C90 H157 Br5 Cl10 Gd15 N45 O106'
_chemical_formula_weight         6678.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.5426(8)
_cell_length_b                   30.5938(12)
_cell_length_c                   33.6496(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.4455(13)
_cell_angle_gamma                90
_cell_volume                     20918.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    5.865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.6935.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            134746
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                41130
_reflns_number_total             47860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.290
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2450
_refine_ls_number_reflns         47860
_refine_ls_number_restraints     1128
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+598.4796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(16)
 0.050(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C70-C71 = N36-C71 = N36-C72 = N35-C72 = N35-C70
 1.37 with sigma of 0.02
 C89-C88 = N45-C89 = N45-C90 = N44-C90 = N44-C88
 1.37 with sigma of 0.02
 N33-C66 = N33-C65 = C65-C64 = N32-C64 = N32-C66
 1.37 with sigma of 0.02
 C83-C82 = N42-C83 = N42-C84 = N41-C84 = N41-C82
 1.37 with sigma of 0.02
 Cl7-O55 = Cl7-O56 = Cl7-O57 = Cl7-O58
 1.5 with sigma of 0.02
 Cl12-O73 = Cl12-O72 = Cl12-O71 = Cl12-O74
 1.5 with sigma of 0.02
 C49-O17 = C49-O18 = C49-C50
 1.37 with sigma of 0.02
 Cl9-O61 = Cl9-O64 = Cl9-O63 = Cl9-O62
 1.5 with sigma of 0.02
 Cl5-O50 = Cl5-O47 = Cl5-O49 = Cl5-O48
 1.5 with sigma of 0.02
 Cl3-O40 = Cl3-O39 = Cl3-O42 = Cl3-O41
 1.5 with sigma of 0.02
 Cl6-O54 = Cl6-O52 = Cl6-O53 = Cl6-O51
 1.5 with sigma of 0.02
 Cl4-O43 = Cl4-O44 = Cl4-O46 = Cl4-O45
 1.5 with sigma of 0.02
 C77-C76 = N39-C77
 1.37 with sigma of 0.02
 C76-C75
 1.5 with sigma of 0.02
 O10W-O12
 3.6 with sigma of 0.04
 O12-O10W
 3.7 with sigma of 0.04
 O11W-N35
 3.9 with sigma of 0.04
 N35-O11W
 3.95 with sigma of 0.04
 N35-C71 = N36-C70
 2.2 with sigma of 0.04
 O20-O12W
 3.5 with sigma of 0.04
 O12W-O20
 3.7 with sigma of 0.04
 O14W-O16W
 3.3 with sigma of 0.04
 O13W_$1-O13W
 3.2 with sigma of 0.04
 O13W-O13W_$1
 3.3 with sigma of 0.04
 O55-O57 \\sim O56-O58 \\sim O55-O58 \\sim O56-O57 \\sim O55-O56 \\sim O57-O58
 with sigma of 0.04
 Cl7-O55 \\sim Cl7-O56 \\sim Cl7-O57 \\sim Cl7-O58
 with sigma of 0.02
 O73-O71 \\sim O72-O74 \\sim O73-O74 \\sim O72-O71 \\sim O73-O72 \\sim O71-O74
 with sigma of 0.04
 Cl12-O73 \\sim Cl12-O72 \\sim Cl12-O71 \\sim Cl12-O74
 with sigma of 0.02
 Cl9-O61 \\sim Cl9-O64 \\sim Cl9-O63 \\sim Cl9-O62
 with sigma of 0.02
 O61-O63 \\sim O64-O62 \\sim O61-O62 \\sim O64-O63 \\sim O61-O64 \\sim O63-O62
 with sigma of 0.04
 Cl5-O50 \\sim Cl5-O47 \\sim Cl5-O49 \\sim Cl5-O48
 with sigma of 0.02
 O50-O49 \\sim O47-O48 \\sim O50-O48 \\sim O47-O49 \\sim O50-O47 \\sim O49-O48
 with sigma of 0.04
 Cl3-O40 \\sim Cl3-O39 \\sim Cl3-O42 \\sim Cl3-O41
 with sigma of 0.02
 O40-O42 \\sim O39-O41 \\sim O40-O41 \\sim O39-O42 \\sim O40-O39 \\sim O42-O41
 with sigma of 0.04
 O54-O53 \\sim O52-O51 \\sim O54-O51 \\sim O52-O53 \\sim O54-O52 \\sim O53-O51
 with sigma of 0.04
 Cl6-O54 \\sim Cl6-O52 \\sim Cl6-O53 \\sim Cl6-O51
 with sigma of 0.02
 Cl4-O43 \\sim Cl4-O44 \\sim Cl4-O46 \\sim Cl4-O45
 with sigma of 0.02
 O43-O46 \\sim O44-O45 \\sim O43-O45 \\sim O44-O46 \\sim O43-O44 \\sim O46-O45
 with sigma of 0.04
 Gd8-H3WA \\sim Gd8-H3WB
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N36 \\sim N35 \\sim C71 \\sim C72 \\sim C70: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N45 \\sim N44 \\sim C88 \\sim C89 \\sim C90: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N33 \\sim N32 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N42 \\sim N41 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl7 \\sim O55 \\sim O56 \\sim O57 \\sim O58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl12 \\sim O73 \\sim O72 \\sim O71 \\sim O74: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N38 \\sim N39 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl9 \\sim O61 \\sim O64 \\sim O63 \\sim O62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O40 \\sim O39 \\sim O42 \\sim O41: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O50 \\sim O47 \\sim O49 \\sim O48: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O54 \\sim O52 \\sim O53 \\sim O51: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl4 \\sim O43 \\sim O44 \\sim O46 \\sim O45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C28 \\sim N14 \\sim C30 \\sim N15 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N13 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N3 \\sim C5 \\sim C4 \\sim N2 \\sim C6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O54) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(O52) \\sim Ueq, Uanis(O53)
\\sim Ueq, Uanis(O51) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Br4) \\sim Ueq, Uanis(Br3) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O32)
\\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O37) \\sim Ueq,
Uanis(O38) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(O65) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(N32) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(Cl12) \\sim Ueq,
Uanis(O72) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(O63) \\sim Ueq,
Uanis(O41) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br4) \\sim Ueq, Uanis(Br3) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O33)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O43) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(O46)
\\sim Ueq, Uanis(O45) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Br4) \\sim Ueq, Uanis(Br3) \\sim Ueq, Uanis(Br5) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(O18Q) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O60) \\sim Ueq, Uanis(O59) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O38) \\sim Ueq, Uanis(O62) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N9) \\sim Ueq, Uanis(O49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl7, O55, O56, O57, O58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O73, O72, O71, O74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl9, O61, O64, O63, O62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O50, O47, O49, O48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O40, O39, O42, O41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O54, O52, O53, O51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O43, O44, O46, O45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl4(0.5) O43(0.5) O44(0.5) O46(0.5) O45(0.5) Cl6(0.5) O54(0.5)
 O52(0.5) O53(0.5) O51(0.5)
7.a Free rotating group:
 O3W(H3WA,H3WB)
7.b Rotating group:
 O6W(H6WA,H6WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O1W(H1WA,H1WB), O5W(H5WA,H5WB)
7.c Ternary CH refined with riding coordinates:
 O7Q(H7Q), O5Q(H5Q), O9Q(H9Q), O3Q(H3Q), O2Q(H2Q), O18Q(H18Q), O20Q(H20Q),
 O1Q(H1Q), O15Q(H15Q), O19Q(H19Q), O16Q(H16Q), O6Q(H6Q), O12Q(H12Q), O8Q(H8Q),
 O17Q(H17Q), O4Q(H4Q), O11Q(H11Q), O14Q(H14Q), O13Q(H13Q), O10Q(H10Q), C14(H14),
  C32(H32), C56(H56), C50(H50), C44(H44), C26(H26), C20(H20), C68(H68),
 C38(H38), C86(H86), C2(H2), C8(H8), C62(H62), C80(H80), C74(H74)
7.d Secondary CH2 refined with riding coordinates:
 N19(H19A,H19B), N10(H10A,H10B), N28(H28A,H28B), N7(H7A,H7B), N16(H16A,H16B),
 N4(H4A,H4B), N1(H1A,H1B), N22(H22A,H22B), N13(H13A,H13B), N25(H25A,H25B),
 C33(H33A,H33B), C45(H45A,H45B), C27(H27A,H27B), C69(H69A,H69B), C21(H21A,H21B),
  C87(H87A,H87B), C3(H3A,H3B), C15(H15A,H15B), C51(H51A,H51B), C63(H63A,H63B),
 C57(H57A,H57B), C81(H81A,H81B), C75(H75A,H75B), C9(H9A,H9B), C39(H39A,H39B)
7.e Aromatic/amide H refined with riding coordinates:
 N36(H36), N45(H45), N30(H30), N33(H33), N9(H9), N42(H42), N39(H39), N3(H3),
 N12(H12), N24(H24), N27(H27), N21(H21), N18(H18), N6(H6), N15(H15), C18(H18A),
 C36(H36A), C47(H47), C48(H48), C6(H6A), C29(H29), C23(H23), C12(H12A),
 C30(H30A), C71(H71), C42(H42A), C72(H72), C35(H35), C59(H59), C89(H89), C5(H5),
  C90(H90), C53(H53), C54(H54), C65(H65), C66(H66), C83(H83), C84(H84),
 C11(H11), C41(H41), C60(H60), C24(H24A), C17(H17), C77(H77), C78(H78)
7.f Idealised Me refined as rotating group:
 N34(H34A,H34B,H34C), N31(H31A,H31B,H31C), N40(H40A,H40B,H40C), N37(H37A,H37B,
 H37C), N43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd10 Gd 0.13281(4) 0.19126(3) 0.27976(3) 0.02179(18) Uani 1 1 d . . . . .
Gd6 Gd 0.46169(4) 0.13171(3) 0.23012(3) 0.02000(17) Uani 1 1 d . . . . .
Gd9 Gd 0.18799(4) 0.06883(3) 0.27081(3) 0.02505(19) Uani 1 1 d . . . . .
Gd4 Gd 0.40504(4) 0.24549(3) 0.24056(3) 0.01796(16) Uani 1 1 d . . . . .
Gd13 Gd 0.11583(4) 0.30179(3) 0.22414(3) 0.02096(17) Uani 1 1 d . . . . .
Gd1 Gd 0.28538(4) 0.33566(3) 0.19952(3) 0.01921(17) Uani 1 1 d . . . . .
Gd15 Gd 0.12484(4) 0.35244(3) 0.12702(3) 0.02289(18) Uani 1 1 d . . . . .
Gd7 Gd 0.31311(4) 0.15570(3) 0.28882(3) 0.01951(17) Uani 1 1 d . . . . .
Gd5 Gd 0.47762(4) 0.18429(3) 0.33689(3) 0.02181(18) Uani 1 1 d . . . . .
Gd2 Gd 0.46807(4) 0.35938(3) 0.24603(3) 0.02618(19) Uani 1 1 d . . . . .
Gd12 Gd -0.01730(5) 0.21000(3) 0.20893(3) 0.0304(2) Uani 1 1 d . . . . .
Gd3 Gd 0.41333(4) 0.30602(3) 0.14054(3) 0.02360(18) Uani 1 1 d . . . . .
Gd14 Gd 0.17651(4) 0.42504(3) 0.22247(3) 0.02213(18) Uani 1 1 d . . . . .
Gd8 Gd 0.20466(5) 0.13553(3) 0.37269(3) 0.02645(19) Uani 1 1 d D . . . .
Gd11 Gd 0.01673(5) 0.28578(3) 0.30551(3) 0.0317(2) Uani 1 1 d . . . . .
Br1 Br 0.25124(8) 0.24627(6) 0.24696(5) 0.0221(3) Uani 1 1 d . . . . .
O7Q O 0.4872(5) 0.1962(4) 0.2680(4) 0.021(3) Uani 1 1 d . . . . .
H7Q H 0.531998 0.207300 0.264876 0.025 Uiso 1 1 calc R U . . .
O5Q O 0.3842(6) 0.2192(4) 0.3040(3) 0.019(2) Uani 1 1 d . . . . .
H5Q H 0.365718 0.241777 0.320690 0.023 Uiso 1 1 calc R U . . .
O9Q O 0.2348(6) 0.1864(4) 0.3261(4) 0.022(2) Uani 1 1 d . . . . .
H9Q H 0.249108 0.215133 0.338587 0.027 Uiso 1 1 calc R U . . .
O23 O 0.5776(6) 0.1501(4) 0.3328(4) 0.025(3) Uani 1 1 d . . . . .
O3Q O 0.3924(6) 0.3630(4) 0.1843(4) 0.022(3) Uani 1 1 d . . . . .
H3Q H 0.389722 0.392548 0.171436 0.026 Uiso 1 1 calc R U . . .
O2Q O 0.3439(5) 0.2719(4) 0.1806(3) 0.019(2) Uani 1 1 d . . . . .
H2Q H 0.314345 0.249350 0.165815 0.023 Uiso 1 1 calc R U . . .
O5 O 0.3738(6) 0.1583(5) 0.3597(4) 0.029(3) Uani 1 1 d . . . . .
O18Q O 0.1853(5) 0.3022(4) 0.1709(3) 0.018(2) Uani 1 1 d . U . . .
H18Q H 0.190836 0.272917 0.158745 0.021 Uiso 1 1 calc R U . . .
O11 O 0.2963(6) 0.3319(4) 0.1256(4) 0.024(3) Uani 1 1 d . . . . .
O17 O 0.3018(6) 0.0866(4) 0.2539(4) 0.021(3) Uani 1 1 d D . . . .
O18 O 0.3912(6) 0.0682(4) 0.2272(4) 0.025(3) Uani 1 1 d D . . . .
O20Q O 0.2129(5) 0.3901(4) 0.1661(4) 0.019(2) Uani 1 1 d . . . . .
H20Q H 0.235908 0.410719 0.149760 0.022 Uiso 1 1 calc R U . . .
O1Q O 0.3691(6) 0.3194(4) 0.2528(4) 0.024(3) Uani 1 1 d . . . . .
H1Q H 0.354968 0.322986 0.279795 0.029 Uiso 1 1 calc R U . . .
O20 O 0.4793(6) 0.2412(4) 0.1388(4) 0.028(3) Uani 1 1 d D . . . .
O15Q O 0.0187(6) 0.2133(5) 0.2801(4) 0.029(3) Uani 1 1 d . . . . .
H15Q H -0.005731 0.192303 0.295237 0.035 Uiso 1 1 calc R U . . .
O19Q O 0.0972(6) 0.3736(4) 0.1905(4) 0.020(2) Uani 1 1 d . . . . .
H19Q H 0.050772 0.384086 0.188913 0.024 Uiso 1 1 calc R U . . .
O16Q O 0.0056(6) 0.2836(4) 0.2332(4) 0.024(3) Uani 1 1 d . . . . .
H16Q H -0.027343 0.305234 0.220129 0.028 Uiso 1 1 calc R U . . .
O3 O 0.4843(6) 0.2887(4) 0.2891(4) 0.026(3) Uani 1 1 d . . . . .
O6Q O 0.3605(6) 0.1725(4) 0.2303(3) 0.019(2) Uani 1 1 d . . . . .
H6Q H 0.328958 0.169278 0.204816 0.023 Uiso 1 1 calc R U . . .
O7 O 0.1195(6) 0.1937(5) 0.3512(4) 0.030(3) Uani 1 1 d . . . . .
O13 O 0.0555(7) 0.2969(4) 0.1547(4) 0.029(3) Uani 1 1 d . . . . .
O12Q O 0.1341(6) 0.1198(4) 0.3112(4) 0.027(3) Uani 1 1 d . . . . .
H12Q H 0.089356 0.109831 0.315515 0.032 Uiso 1 1 calc R U . . .
O8Q O 0.4259(5) 0.1282(4) 0.2953(4) 0.019(2) Uani 1 1 d . . . . .
H8Q H 0.431354 0.098588 0.307835 0.023 Uiso 1 1 calc R U . . .
O22 O 0.5123(6) 0.3411(5) 0.1369(4) 0.033(3) Uani 1 1 d . . . . .
O15 O 0.0553(6) 0.1468(4) 0.2347(4) 0.031(3) Uani 1 1 d . . . . .
O6W O 0.1235(7) 0.4939(4) 0.2369(4) 0.035(3) Uani 1 1 d . . . . .
H6WA H 0.093124 0.488694 0.251977 0.052 Uiso 1 1 d R U . . .
H6WB H 0.101981 0.504493 0.214686 0.052 Uiso 1 1 d R U . . .
O17Q O 0.2061(6) 0.3500(4) 0.2436(4) 0.024(3) Uani 1 1 d . . . . .
H17Q H 0.224756 0.347681 0.272645 0.029 Uiso 1 1 calc R U . . .
O30 O 0.1049(7) 0.4248(4) 0.1072(4) 0.028(3) Uani 1 1 d . . . . .
O4Q O 0.4693(6) 0.2938(4) 0.2079(4) 0.022(3) Uani 1 1 d . . . . .
H4Q H 0.515048 0.282524 0.207932 0.026 Uiso 1 1 calc R U . . .
O11Q O 0.2624(7) 0.1000(4) 0.3245(4) 0.030(3) Uani 1 1 d . . . . .
H11Q H 0.295084 0.078161 0.337374 0.036 Uiso 1 1 calc R U . . .
O14Q O 0.0979(5) 0.2252(4) 0.2155(4) 0.022(3) Uani 1 1 d . . . . .
H14Q H 0.119393 0.212436 0.193375 0.026 Uiso 1 1 calc R U . . .
O13Q O 0.1214(6) 0.2662(4) 0.2895(4) 0.028(3) Uani 1 1 d . . . . .
H13Q H 0.157984 0.278131 0.309397 0.033 Uiso 1 1 calc R U . . .
O1 O 0.2974(6) 0.4068(4) 0.2302(4) 0.029(3) Uani 1 1 d . . . . .
O10Q O 0.2049(6) 0.1441(4) 0.2510(4) 0.025(3) Uani 1 1 d . . . . .
H10Q H 0.203207 0.148038 0.221369 0.029 Uiso 1 1 calc R U . . .
O4 O 0.5425(6) 0.2497(4) 0.3369(4) 0.029(3) Uani 1 1 d . . . . .
O9 O 0.0722(6) 0.3467(4) 0.2728(4) 0.029(3) Uani 1 1 d . . . . .
O29 O 0.1293(7) 0.4678(4) 0.1618(4) 0.032(3) Uani 1 1 d . . . . .
O2 O 0.4028(8) 0.4274(5) 0.2489(5) 0.046(4) Uani 1 1 d . . . . .
O14 O -0.0363(6) 0.2564(4) 0.1498(5) 0.034(3) Uani 1 1 d . . . . .
O10 O 0.0958(8) 0.4178(5) 0.2686(4) 0.036(3) Uani 1 1 d . . . . .
O8 O 0.0411(7) 0.2382(5) 0.3644(5) 0.040(4) Uani 1 1 d . . . . .
O12 O 0.2133(6) 0.3606(4) 0.0854(4) 0.028(3) Uani 1 1 d D . . . .
O21 O 0.5540(8) 0.3640(7) 0.1990(6) 0.065(6) Uani 1 1 d . . . . .
O28 O -0.1155(8) 0.2297(6) 0.2294(7) 0.057(5) Uani 1 1 d . . . . .
O16 O 0.0729(7) 0.0744(4) 0.2398(5) 0.035(3) Uani 1 1 d . U . . .
O27 O -0.0978(8) 0.2692(6) 0.2889(6) 0.048(4) Uani 1 1 d . . . . .
O6 O 0.3217(8) 0.1264(5) 0.4038(4) 0.041(4) Uani 1 1 d . . . . .
O24 O 0.5648(7) 0.1137(5) 0.2732(4) 0.031(3) Uani 1 1 d . . . . .
O2W O 0.5139(7) 0.0594(5) 0.2116(5) 0.037(3) Uani 1 1 d . . . . .
H2WA H 0.487747 0.045931 0.191188 0.055 Uiso 1 1 d R U . . .
H2WB H 0.515810 0.039670 0.231705 0.055 Uiso 1 1 d R U . . .
O26 O 0.1711(8) 0.0231(5) 0.3254(5) 0.043(4) Uani 1 1 d . U . . .
O25 O 0.1860(9) 0.0606(5) 0.3850(5) 0.051(4) Uani 1 1 d . . . . .
O4W O 0.1315(8) -0.0043(5) 0.2514(7) 0.061(5) Uani 1 1 d . . . . .
H4WA H 0.129112 -0.023784 0.274060 0.092 Uiso 1 1 d R U . . .
H4WB H 0.155684 -0.023021 0.235027 0.092 Uiso 1 1 d R U . . .
O1W O 0.5283(11) 0.4279(7) 0.2448(8) 0.086(7) Uani 1 1 d . . . . .
H1WA H 0.505723 0.450252 0.226413 0.129 Uiso 1 1 d R U . . .
H1WB H 0.569903 0.425682 0.233279 0.129 Uiso 1 1 d R U . . .
O3W O 0.2225(16) 0.1135(10) 0.4485(8) 0.103(9) Uani 1 1 d G . . . .
H3WA H 0.259759 0.125033 0.459136 0.154 Uiso 1 1 d DG U . . .
H3WB H 0.193028 0.127358 0.459636 0.154 Uiso 1 1 d DG U . . .
O5W O -0.0521(10) 0.2990(8) 0.3634(7) 0.079(7) Uani 1 1 d . . . . .
H5WA H -0.048021 0.321432 0.381191 0.118 Uiso 1 1 d R U . . .
H5WB H -0.085160 0.282415 0.370250 0.118 Uiso 1 1 d R U . . .
O19 O 0.4530(6) 0.2016(4) 0.1881(4) 0.024(3) Uani 1 1 d . . . . .
N36 N 0.6503(13) 0.0215(8) 0.4075(7) 0.073(5) Uani 1 1 d D U . . .
H36 H 0.659711 0.011158 0.432101 0.088 Uiso 1 1 calc R U . . .
N34 N 0.7034(8) 0.1403(6) 0.3482(6) 0.042(5) Uani 1 1 d . . . . .
H34A H 0.704487 0.169683 0.344111 0.050 Uiso 1 1 calc R U . . .
H34B H 0.745209 0.130011 0.354441 0.050 Uiso 1 1 calc R U . . .
H34C H 0.680498 0.134550 0.368794 0.050 Uiso 1 1 calc R U . . .
N45 N -0.1113(11) 0.4872(7) 0.0793(7) 0.062(5) Uani 1 1 d D U . . .
H45 H -0.147991 0.483730 0.062531 0.075 Uiso 1 1 calc R U . . .
N30 N 0.3553(9) 0.1004(6) 0.1002(6) 0.039(4) Uani 1 1 d . . . . .
H30 H 0.318695 0.091801 0.085336 0.047 Uiso 1 1 calc R U . . .
N33 N 0.5334(19) 0.4734(12) 0.1027(12) 0.118(8) Uani 1 1 d D U . . .
H33 H 0.508308 0.483620 0.081216 0.141 Uiso 1 1 calc R U . . .
N9 N 0.4453(14) 0.2728(10) 0.4427(8) 0.081(8) Uani 1 1 d . U . . .
H9 H 0.439279 0.299141 0.451886 0.097 Uiso 1 1 calc R U . . .
N35 N 0.6052(12) 0.0400(8) 0.3549(7) 0.075(5) Uani 1 1 d D U . . .
N19 N 0.0020(8) 0.3546(6) 0.1019(5) 0.033(4) Uani 1 1 d . . . . .
H19A H -0.017316 0.372885 0.117960 0.040 Uiso 1 1 calc R U . . .
H19B H -0.004199 0.366092 0.076687 0.040 Uiso 1 1 calc R U . . .
N31 N 0.6171(11) 0.3489(7) 0.1060(7) 0.061(7) Uani 1 1 d . . . . .
H31A H 0.593480 0.370930 0.092710 0.073 Uiso 1 1 calc R U . . .
H31B H 0.594982 0.323227 0.101117 0.073 Uiso 1 1 calc R U . . .
H31C H 0.656995 0.346877 0.097424 0.073 Uiso 1 1 calc R U . . .
N40 N -0.2217(13) 0.2668(9) 0.2981(9) 0.082(9) Uani 1 1 d . . . . .
H40A H -0.265694 0.265905 0.299300 0.099 Uiso 1 1 calc R U . . .
H40B H -0.206223 0.294170 0.304278 0.099 Uiso 1 1 calc R U . . .
H40C H -0.200550 0.247339 0.315996 0.099 Uiso 1 1 calc R U . . .
N42 N -0.2146(18) 0.2688(12) 0.1213(10) 0.116(8) Uani 1 1 d D U . . .
H42 H -0.198926 0.272541 0.098583 0.139 Uiso 1 1 calc R U . . .
N38 N 0.0297(16) 0.0082(12) 0.3688(11) 0.100(7) Uani 1 1 d . U . . .
N10 N 0.0978(9) 0.1338(7) 0.4028(5) 0.041(4) Uani 1 1 d . . . . .
H10A H 0.067744 0.117434 0.386669 0.050 Uiso 1 1 calc R U . . .
H10B H 0.105477 0.120489 0.427214 0.050 Uiso 1 1 calc R U . . .
N23 N -0.0043(13) 0.1576(7) 0.1507(7) 0.061(6) Uani 1 1 d . . . . .
N14 N 0.0777(14) 0.3333(8) 0.3593(7) 0.067(5) Uani 1 1 d . U . . .
N44 N -0.0366(9) 0.4790(7) 0.1333(6) 0.051(4) Uani 1 1 d D U . . .
N37 N 0.2152(17) -0.0084(10) 0.4294(10) 0.102(12) Uani 1 1 d . . . . .
H37A H 0.251988 0.008390 0.430641 0.122 Uiso 1 1 calc R U . . .
H37B H 0.225441 -0.034150 0.442308 0.122 Uiso 1 1 calc R U . . .
H37C H 0.184485 0.005973 0.441435 0.122 Uiso 1 1 calc R U . . .
N11 N 0.2206(13) 0.1993(9) 0.4216(7) 0.071(7) Uani 1 1 d . . . . .
N32 N 0.5654(19) 0.4554(12) 0.1669(11) 0.116(8) Uani 1 1 d D U . . .
N39 N -0.0083(16) 0.0007(12) 0.4241(12) 0.109(7) Uani 1 1 d D U . . .
H39 H -0.031961 0.004593 0.443594 0.131 Uiso 1 1 calc R U . . .
N41 N -0.2713(17) 0.2448(13) 0.1674(10) 0.110(7) Uani 1 1 d D U . . .
N28 N 0.5590(8) 0.1522(5) 0.1942(5) 0.029(4) Uani 1 1 d . . . . .
H28A H 0.588340 0.167884 0.211552 0.035 Uiso 1 1 calc R U . . .
H28B H 0.579522 0.127206 0.188278 0.035 Uiso 1 1 calc R U . . .
N29 N 0.4240(9) 0.1147(5) 0.1552(5) 0.034(4) Uani 1 1 d . . . . .
N3 N 0.2583(12) 0.4433(8) 0.3584(6) 0.058(5) Uani 1 1 d . U . . .
H3 H 0.256537 0.434841 0.383208 0.069 Uiso 1 1 calc R U . . .
N7 N 0.4906(9) 0.1230(6) 0.3893(5) 0.039(4) Uani 1 1 d . . . . .
H7A H 0.490583 0.096873 0.376382 0.046 Uiso 1 1 calc R U . . .
H7B H 0.530394 0.125962 0.405019 0.046 Uiso 1 1 calc R U . . .
N16 N 0.3889(8) 0.3653(5) 0.0871(5) 0.031(4) Uani 1 1 d . . . . .
H16A H 0.394834 0.391883 0.099108 0.037 Uiso 1 1 calc R U . . .
H16B H 0.418348 0.362880 0.069443 0.037 Uiso 1 1 calc R U . . .
N4 N 0.5834(8) 0.3406(5) 0.2793(5) 0.032(4) Uani 1 1 d . . . . .
H4A H 0.603469 0.324907 0.261594 0.038 Uiso 1 1 calc R U . . .
H4B H 0.606326 0.365908 0.284379 0.038 Uiso 1 1 calc R U . . .
N1 N 0.2560(7) 0.4873(5) 0.2115(6) 0.030(4) Uani 1 1 d . . . . .
H1A H 0.260953 0.488255 0.185063 0.036 Uiso 1 1 calc R U . . .
H1B H 0.238334 0.513226 0.217813 0.036 Uiso 1 1 calc R U . . .
N26 N 0.1916(9) 0.0506(6) 0.1970(6) 0.040(4) Uani 1 1 d . . . . .
N12 N 0.2689(15) 0.2538(11) 0.4544(8) 0.091(10) Uani 1 1 d . . . . .
H12 H 0.298356 0.274203 0.461809 0.109 Uiso 1 1 calc R U . . .
N17 N 0.3644(10) 0.2686(6) 0.0764(6) 0.047(5) Uani 1 1 d . . . . .
N24 N 0.0344(18) 0.1351(12) 0.0970(10) 0.103(10) Uani 1 1 d . U . . .
H24 H 0.054569 0.134704 0.075722 0.124 Uiso 1 1 calc R U . . .
N27 N 0.1717(10) 0.0569(10) 0.1320(8) 0.072(8) Uani 1 1 d . . . . .
H27 H 0.154142 0.066591 0.108148 0.087 Uiso 1 1 calc R U . . .
N21 N 0.1326(15) 0.2328(8) 0.0484(6) 0.071(8) Uani 1 1 d . . . . .
H21 H 0.157786 0.211483 0.041880 0.085 Uiso 1 1 calc R U . . .
N8 N 0.4711(10) 0.2203(7) 0.4034(6) 0.050(5) Uani 1 1 d . . . . .
N18 N 0.3248(14) 0.2112(10) 0.0404(8) 0.079(8) Uani 1 1 d . U . . .
H18 H 0.315139 0.184028 0.033375 0.095 Uiso 1 1 calc R U . . .
N20 N 0.1056(9) 0.2934(6) 0.0761(6) 0.041(4) Uani 1 1 d . . . . .
N22 N -0.0740(10) 0.1406(7) 0.2249(8) 0.058(6) Uani 1 1 d . . . . .
H22A H -0.081330 0.142005 0.250873 0.069 Uiso 1 1 calc R U . . .
H22B H -0.114024 0.139578 0.209170 0.069 Uiso 1 1 calc R U . . .
N13 N -0.0399(11) 0.3598(7) 0.2970(8) 0.059(5) Uani 1 1 d . U . . .
H13A H -0.065782 0.360211 0.272587 0.071 Uiso 1 1 calc R U . . .
H13B H -0.067003 0.362252 0.315985 0.071 Uiso 1 1 calc R U . . .
N5 N 0.4741(9) 0.3807(6) 0.3192(6) 0.039(4) Uani 1 1 d . . . . .
N6 N 0.4298(12) 0.3956(8) 0.3745(6) 0.063(7) Uani 1 1 d . . . . .
H6 H 0.400662 0.404102 0.389648 0.076 Uiso 1 1 calc R U . . .
N2 N 0.2330(10) 0.4496(7) 0.2932(5) 0.049(4) Uani 1 1 d . U . . .
N15 N 0.1551(16) 0.3506(9) 0.4105(8) 0.079(6) Uani 1 1 d . U . . .
H15 H 0.189145 0.347630 0.429505 0.095 Uiso 1 1 calc R U . . .
N43 N 0.0871(9) 0.4882(6) 0.0554(6) 0.042(4) Uani 1 1 d . . . . .
H43A H 0.085834 0.512379 0.039564 0.050 Uiso 1 1 calc R U . . .
H43B H 0.047111 0.474827 0.051512 0.050 Uiso 1 1 calc R U . . .
H43C H 0.118263 0.469429 0.048945 0.050 Uiso 1 1 calc R U . . .
N25 N 0.2696(8) 0.0065(5) 0.2715(6) 0.038(4) Uani 1 1 d . . . . .
H25A H 0.292628 0.004353 0.296729 0.046 Uiso 1 1 calc R U . . .
H25B H 0.246756 -0.018804 0.266326 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3741(10) 0.1348(7) 0.3913(5) 0.031(4) Uani 1 1 d . . . . .
C14 C 0.4402(11) 0.1223(9) 0.4147(7) 0.049(6) Uani 1 1 d . . . . .
H14 H 0.437426 0.092481 0.426466 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4644(13) 0.2636(10) 0.4061(8) 0.058(8) Uani 1 1 d . . . . .
H18A H 0.471567 0.284350 0.386208 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3214(11) 0.3632(8) 0.0644(6) 0.040(5) Uani 1 1 d . . . . .
H32 H 0.309639 0.393049 0.053565 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3165(11) 0.3332(8) 0.0304(6) 0.041(5) Uani 1 1 d . . . . .
H33A H 0.351577 0.340489 0.014238 0.049 Uiso 1 1 calc R U . . .
H33B H 0.273686 0.337962 0.013242 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3226(11) 0.2831(8) 0.0423(6) 0.043(6) Uani 1 1 d . . . . .
C36 C 0.3659(13) 0.2273(11) 0.0737(8) 0.065(8) Uani 1 1 d . . . . .
H36A H 0.392476 0.209223 0.092556 0.077 Uiso 1 1 calc R U . . .
C56 C 0.5428(8) 0.1769(6) 0.1582(5) 0.022(4) Uani 1 1 d . . . . .
H56 H 0.582932 0.192919 0.152588 0.027 Uiso 1 1 calc R U . . .
C50 C 0.3176(11) 0.0106(6) 0.2424(7) 0.039(5) Uani 1 1 d D . . . .
H50 H 0.356926 -0.007940 0.251697 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0020(9) 0.2853(7) 0.1377(6) 0.030(4) Uani 1 1 d . . . . .
C43 C 0.0375(10) 0.1072(6) 0.2323(8) 0.038(5) Uani 1 1 d . . . . .
C44 C -0.0378(10) 0.0975(8) 0.2192(8) 0.041(5) Uani 1 1 d . U . . .
H44 H -0.053185 0.073563 0.235887 0.049 Uiso 1 1 calc R U . . .
C45 C -0.0501(12) 0.0860(9) 0.1755(10) 0.071(10) Uani 1 1 d . . . . .
H45A H -0.034507 0.055750 0.172549 0.085 Uiso 1 1 calc R U . . .
H45B H -0.098265 0.086048 0.166802 0.085 Uiso 1 1 calc R U . . .
C46 C -0.0208(15) 0.1132(9) 0.1480(9) 0.060(7) Uani 1 1 d . U . . .
C47 C 0.0050(16) 0.1015(11) 0.1126(10) 0.070(9) Uani 1 1 d . . . . .
H47 H 0.001849 0.072969 0.101309 0.084 Uiso 1 1 calc R U . . .
C48 C 0.0264(15) 0.1710(11) 0.1217(8) 0.063(8) Uani 1 1 d . . . . .
H48 H 0.040747 0.200067 0.117888 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0606(10) 0.3865(7) 0.2788(7) 0.034(5) Uani 1 1 d . . . . .
C10 C 0.5175(11) 0.3650(7) 0.3536(7) 0.042(5) Uani 1 1 d . . . . .
C26 C 0.0027(12) 0.3987(7) 0.2997(8) 0.047(5) Uani 1 1 d . U . . .
H26 H -0.021576 0.424007 0.285783 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0261(19) 0.4100(9) 0.3432(9) 0.077(11) Uani 1 1 d . . . . .
H27A H -0.013095 0.411558 0.357125 0.092 Uiso 1 1 calc R U . . .
H27B H 0.045578 0.439582 0.344026 0.092 Uiso 1 1 calc R U . . .
C6 C 0.2181(13) 0.4316(9) 0.3261(7) 0.049(5) Uani 1 1 d . U . . .
H6A H 0.182137 0.412114 0.326526 0.059 Uiso 1 1 calc R U . . .
C29 C 0.124(2) 0.3899(13) 0.3981(10) 0.085(6) Uani 1 1 d . U . . .
H29 H 0.133347 0.418259 0.408812 0.102 Uiso 1 1 calc R U . . .
C20 C 0.0690(12) 0.1789(10) 0.4078(8) 0.055(7) Uani 1 1 d . . . . .
H20 H 0.021265 0.175813 0.410265 0.066 Uiso 1 1 calc R U . . .
C23 C 0.204(2) 0.2514(13) 0.4662(11) 0.086(10) Uani 1 1 d . U . . .
H23 H 0.186266 0.269351 0.484778 0.103 Uiso 1 1 calc R U . . .
C12 C 0.4250(10) 0.3989(8) 0.3351(7) 0.043(6) Uani 1 1 d . . . . .
H12A H 0.389210 0.413219 0.319284 0.051 Uiso 1 1 calc R U . . .
C67 C 0.5972(9) 0.1298(7) 0.3053(6) 0.035(5) Uani 1 1 d . . . . .
C68 C 0.6709(9) 0.1186(8) 0.3112(7) 0.039(5) Uani 1 1 d . . . . .
H68 H 0.690167 0.130634 0.287900 0.047 Uiso 1 1 calc R U . . .
C69 C 0.6857(11) 0.0710(8) 0.3144(7) 0.043(5) Uani 1 1 d . U . . .
H69A H 0.663868 0.056517 0.289630 0.052 Uiso 1 1 calc R U . . .
H69B H 0.733722 0.066980 0.315408 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0756(10) 0.2054(7) 0.3706(6) 0.034(5) Uani 1 1 d . . . . .
C52 C 0.2358(12) 0.0236(8) 0.1794(7) 0.044(6) Uani 1 1 d . . . . .
C30 C 0.1244(18) 0.3181(11) 0.3884(9) 0.072(6) Uani 1 1 d . U . . .
H30A H 0.134290 0.288028 0.392703 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4548(11) 0.2028(11) 0.4394(6) 0.057(8) Uani 1 1 d . . . . .
C71 C 0.6973(13) 0.0392(9) 0.3868(7) 0.063(5) Uani 1 1 d D U . . .
H71 H 0.742507 0.043736 0.396738 0.076 Uiso 1 1 calc R U . . .
C1 C 0.3442(11) 0.4359(7) 0.2368(6) 0.034(5) Uani 1 1 d . . . . .
C42 C 0.1516(12) 0.2684(8) 0.0658(7) 0.043(5) Uani 1 1 d . . . . .
H42A H 0.196730 0.276311 0.071043 0.052 Uiso 1 1 calc R U . . .
C38 C -0.0307(11) 0.3129(8) 0.1008(6) 0.040(5) Uani 1 1 d . . . . .
H38 H -0.079036 0.317297 0.100527 0.048 Uiso 1 1 calc R U . . .
C40 C 0.0496(13) 0.2701(8) 0.0608(7) 0.045(6) Uani 1 1 d . . . . .
C72 C 0.5901(15) 0.0214(10) 0.3874(8) 0.077(6) Uani 1 1 d D U . . .
H72 H 0.549412 0.011183 0.394191 0.093 Uiso 1 1 calc R U . . .
C86 C 0.1032(11) 0.5009(6) 0.0972(7) 0.038(5) Uani 1 1 d . . . . .
H86 H 0.145302 0.517804 0.100070 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3195(11) 0.4820(7) 0.2354(8) 0.042(5) Uani 1 1 d . . . . .
H2 H 0.351155 0.499617 0.222049 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5881(11) 0.3156(7) 0.3171(6) 0.037(5) Uani 1 1 d . . . . .
H8 H 0.631531 0.300275 0.321096 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1048(15) 0.1990(9) 0.4461(7) 0.058(7) Uani 1 1 d . . . . .
H21A H 0.108074 0.176590 0.467510 0.070 Uiso 1 1 calc R U . . .
H21B H 0.077168 0.223045 0.454180 0.070 Uiso 1 1 calc R U . . .
C87 C 0.0498(13) 0.5311(7) 0.1096(6) 0.044(6) Uani 1 1 d . . . . .
H87A H 0.045488 0.557191 0.091976 0.053 Uiso 1 1 calc R U . . .
H87B H 0.063900 0.541265 0.137506 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3025(17) 0.2512(10) 0.0207(9) 0.078(11) Uani 1 1 d . . . . .
H35 H 0.276224 0.253082 -0.004913 0.094 Uiso 1 1 calc R U . . .
C59 C 0.4076(11) 0.1172(6) 0.0881(7) 0.034(5) Uani 1 1 d . . . . .
H59 H 0.413987 0.122017 0.061072 0.040 Uiso 1 1 calc R U . . .
C88 C -0.0180(11) 0.5089(7) 0.1073(6) 0.043(4) Uani 1 1 d D U . . .
C89 C -0.0618(10) 0.5128(8) 0.0727(7) 0.049(5) Uani 1 1 d D U . . .
H89 H -0.057763 0.529791 0.049581 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3067(15) 0.4733(9) 0.3453(8) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.341969 0.488119 0.361283 0.066 Uiso 1 1 calc R U . . .
C90 C -0.0976(10) 0.4674(8) 0.1150(7) 0.049(5) Uani 1 1 d D U . . .
H90 H -0.126388 0.448053 0.126032 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0771(19) 0.3788(11) 0.3679(9) 0.075(6) Uani 1 1 d . U . . .
C3 C 0.3204(12) 0.5019(8) 0.2780(9) 0.054(7) Uani 1 1 d . . . . .
H3A H 0.366691 0.506598 0.290344 0.065 Uiso 1 1 calc R U . . .
H3B H 0.298394 0.530714 0.275433 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4572(12) 0.1562(10) 0.4487(7) 0.054(7) Uani 1 1 d . . . . .
H15A H 0.427020 0.151026 0.468656 0.065 Uiso 1 1 calc R U . . .
H15B H 0.502215 0.149583 0.462300 0.065 Uiso 1 1 calc R U . . .
C61 C 0.5597(11) 0.3533(8) 0.1632(7) 0.043(5) Uani 1 1 d . . . . .
C51 C 0.2862(13) -0.0048(7) 0.2014(8) 0.047(6) Uani 1 1 d . U . . .
H51A H 0.321508 -0.008863 0.184594 0.057 Uiso 1 1 calc R U . . .
H51B H 0.266204 -0.033772 0.204481 0.057 Uiso 1 1 calc R U . . .
C62 C 0.6269(16) 0.3582(11) 0.1505(9) 0.068(8) Uani 1 1 d . . . . .
H62 H 0.658567 0.336800 0.165257 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2218(12) 0.0278(8) 0.1390(8) 0.047(6) Uani 1 1 d . . . . .
H53 H 0.242927 0.013168 0.119473 0.056 Uiso 1 1 calc R U . . .
C63 C 0.6518(16) 0.4053(12) 0.1586(10) 0.075(9) Uani 1 1 d . U . . .
H63A H 0.660792 0.410105 0.187990 0.090 Uiso 1 1 calc R U . . .
H63B H 0.693835 0.408869 0.147856 0.090 Uiso 1 1 calc R U . . .
C54 C 0.1530(13) 0.0689(10) 0.1674(6) 0.054(7) Uani 1 1 d . . . . .
H54 H 0.117233 0.087752 0.170279 0.065 Uiso 1 1 calc R U . . .
C64 C 0.606(2) 0.4383(14) 0.1410(12) 0.103(8) Uani 1 1 d D U . . .
C22 C 0.1764(17) 0.2179(9) 0.4448(8) 0.061(8) Uani 1 1 d . . . . .
C57 C 0.5177(10) 0.1465(7) 0.1213(6) 0.033(5) Uani 1 1 d . . . . .
H57A H 0.516549 0.163855 0.096399 0.040 Uiso 1 1 calc R U . . .
H57B H 0.550134 0.122722 0.120378 0.040 Uiso 1 1 calc R U . . .
C65 C 0.591(2) 0.4517(14) 0.1022(12) 0.105(8) Uani 1 1 d D U . . .
H65 H 0.614591 0.446988 0.080321 0.126 Uiso 1 1 calc R U . . .
C85 C 0.1137(10) 0.4615(7) 0.1257(6) 0.033(5) Uani 1 1 d . . . . .
C66 C 0.520(2) 0.4772(16) 0.1407(12) 0.116(8) Uani 1 1 d D U . . .
H66 H 0.483930 0.492926 0.148081 0.139 Uiso 1 1 calc R U . . .
C79 C -0.1351(14) 0.2513(10) 0.2601(9) 0.058(8) Uani 1 1 d . . . . .
C80 C -0.2091(11) 0.2543(8) 0.2538(8) 0.046(6) Uani 1 1 d . U . . .
H80 H -0.230277 0.225946 0.244580 0.056 Uiso 1 1 calc R U . . .
C81 C -0.2316(13) 0.2908(9) 0.2261(9) 0.058(7) Uani 1 1 d . U . . .
H81A H -0.276259 0.300173 0.230189 0.069 Uiso 1 1 calc R U . . .
H81B H -0.201504 0.316078 0.231680 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4893(9) 0.2095(5) 0.1620(5) 0.023(4) Uani 1 1 d . . . . .
C82 C -0.2324(18) 0.2768(13) 0.1863(11) 0.095(7) Uani 1 1 d D U . . .
C83 C -0.200(2) 0.2922(14) 0.1558(10) 0.104(8) Uani 1 1 d D U . . .
H83 H -0.170959 0.316526 0.158626 0.125 Uiso 1 1 calc R U . . .
C84 C -0.259(2) 0.2383(15) 0.1295(11) 0.113(8) Uani 1 1 d D U . . .
H84 H -0.277225 0.216077 0.111686 0.136 Uiso 1 1 calc R U . . .
C11 C 0.4922(14) 0.3753(9) 0.3877(8) 0.053(7) Uani 1 1 d . . . . .
H11 H 0.511829 0.370033 0.414659 0.064 Uiso 1 1 calc R U . . .
C73 C 0.1817(14) 0.0252(9) 0.3630(9) 0.053(7) Uani 1 1 d . . . . .
C58 C 0.4510(12) 0.1262(6) 0.1214(6) 0.036(5) Uani 1 1 d . . . . .
C41 C 0.0640(14) 0.2343(9) 0.0415(7) 0.051(7) Uani 1 1 d . . . . .
H41 H 0.034453 0.214395 0.026634 0.061 Uiso 1 1 calc R U . . .
C74 C 0.1867(16) -0.0176(9) 0.3843(9) 0.062(8) Uani 1 1 d . . . . .
H74 H 0.220726 -0.035027 0.372817 0.075 Uiso 1 1 calc R U . . .
C60 C 0.3698(11) 0.0994(7) 0.1405(6) 0.034(5) Uani 1 1 d . . . . .
H60 H 0.340144 0.087614 0.156822 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3375(8) 0.0552(6) 0.2417(6) 0.033(5) Uani 1 1 d D . . . .
C75 C 0.1275(18) -0.0455(12) 0.3820(12) 0.087(10) Uani 1 1 d D U . . .
H75A H 0.136431 -0.069355 0.401862 0.105 Uiso 1 1 calc R U . . .
H75B H 0.118979 -0.058934 0.354955 0.105 Uiso 1 1 calc R U . . .
C9 C 0.5858(10) 0.3452(7) 0.3529(6) 0.034(5) Uani 1 1 d . . . . .
H9A H 0.618139 0.369120 0.352322 0.041 Uiso 1 1 calc R U . . .
H9B H 0.598810 0.328259 0.377881 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5370(10) 0.2825(7) 0.3135(5) 0.031(4) Uani 1 1 d . . . . .
C24 C 0.2765(13) 0.2207(10) 0.4308(9) 0.059(7) Uani 1 1 d . U . . .
H24A H 0.316595 0.213112 0.421660 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0189(13) 0.2885(9) 0.0639(8) 0.055(7) Uani 1 1 d . . . . .
H39A H -0.031105 0.308250 0.040650 0.067 Uiso 1 1 calc R U . . .
H39B H -0.050242 0.263722 0.060422 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2740(10) 0.3516(6) 0.0940(5) 0.027(4) Uani 1 1 d . . . . .
C4 C 0.2886(14) 0.4748(9) 0.3041(7) 0.050(5) Uani 1 1 d . U . . .
C70 C 0.6654(12) 0.0490(8) 0.3488(7) 0.053(5) Uani 1 1 d D U . . .
C17 C 0.4372(16) 0.2357(11) 0.4619(8) 0.072(10) Uani 1 1 d . . . . .
H17 H 0.421838 0.233032 0.487073 0.087 Uiso 1 1 calc R U . . .
C76 C 0.0651(17) -0.0206(13) 0.3899(12) 0.092(7) Uani 1 1 d D U . . .
C77 C 0.0486(19) -0.0247(14) 0.4274(12) 0.105(7) Uani 1 1 d D U . . .
H77 H 0.070041 -0.040625 0.449792 0.126 Uiso 1 1 calc R U . . .
C78 C -0.022(2) 0.0180(16) 0.3883(15) 0.108(7) Uani 1 1 d . U . . .
H78 H -0.060145 0.034179 0.377982 0.129 Uiso 1 1 calc R U . . .
Br2 Br 0.61983(10) 0.24357(8) 0.24018(7) 0.0411(5) Uani 1 1 d . . . . .
Br5 Br -0.0795(3) 0.3773(2) 0.19006(16) 0.1257(18) Uani 1 1 d . U . . .
Br4 Br -0.0392(3) 0.1226(2) 0.32522(17) 0.1333(19) Uani 1 1 d . U . . .
Br3 Br 0.4001(3) 0.0269(2) 0.3509(2) 0.152(2) Uani 1 1 d . U . . .
Cl2 Cl 0.2176(2) 0.17975(15) 0.13704(13) 0.0279(9) Uani 1 1 d . . . . .
O37 O 0.1662(12) 0.2065(9) 0.1471(6) 0.091(8) Uani 1 1 d . U . . .
O35 O 0.2003(9) 0.1568(5) 0.1008(4) 0.045(4) Uani 1 1 d . . . . .
O36 O 0.2447(10) 0.1522(7) 0.1703(6) 0.064(5) Uani 1 1 d . . . . .
O38 O 0.2651(15) 0.2106(9) 0.1318(8) 0.108(8) Uani 1 1 d . U . . .
Cl1 Cl 0.2930(3) 0.31244(16) 0.35469(14) 0.0328(10) Uani 1 1 d . . . . .
O31 O 0.3031(10) 0.3341(6) 0.3921(5) 0.059(5) Uani 1 1 d . . . . .
O33 O 0.2679(17) 0.3424(11) 0.3257(10) 0.128(11) Uani 1 1 d . U . . .
O32 O 0.2467(19) 0.2762(11) 0.3556(10) 0.145(12) Uani 1 1 d . U . . .
O34 O 0.3531(14) 0.2984(10) 0.3413(8) 0.102(8) Uani 1 1 d . U . . .
Cl11 Cl 0.000000 0.4000(2) 0.000000 0.0417(18) Uani 1 2 d S T P . .
O69 O 0.0257(9) 0.4270(6) -0.0289(5) 0.051(4) Uani 1 1 d . . . . .
O70 O 0.0515(12) 0.3724(6) 0.0211(6) 0.073(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3274(4) 0.4725(3) 0.1203(3) 0.070(2) Uani 1 1 d D U . . .
O40 O 0.3544(14) 0.4684(8) 0.0830(7) 0.116(9) Uani 1 1 d D U . . .
O39 O 0.3410(17) 0.5157(6) 0.1355(9) 0.136(12) Uani 1 1 d D U . . .
O42 O 0.3572(15) 0.4425(8) 0.1492(7) 0.136(11) Uani 1 1 d D U . . .
O41 O 0.2587(9) 0.4639(11) 0.1124(9) 0.142(10) Uani 1 1 d D U . . .
Cl5 Cl 0.3311(5) 0.1544(4) 0.5440(3) 0.098(3) Uani 1 1 d D U . . .
O50 O 0.3225(17) 0.1454(12) 0.5022(5) 0.153(12) Uani 1 1 d D U . . .
O47 O 0.369(2) 0.1956(10) 0.5487(13) 0.226(19) Uani 1 1 d D U . . .
O49 O 0.3663(13) 0.1243(9) 0.5720(8) 0.130(10) Uani 1 1 d D U . . .
O48 O 0.2699(15) 0.1619(16) 0.5604(12) 0.24(2) Uani 1 1 d D U . . .
Cl10 Cl 0.2355(5) 0.3940(4) -0.0671(3) 0.091(3) Uani 1 1 d . U . . .
O67 O 0.1762(11) 0.3862(11) -0.0500(7) 0.108(10) Uani 1 1 d . . . . .
O66 O 0.2883(19) 0.4081(12) -0.0373(11) 0.147(13) Uani 1 1 d . . . . .
O68 O 0.2324(19) 0.4304(14) -0.0962(11) 0.159(16) Uani 1 1 d . . . . .
O65 O 0.2567(15) 0.3522(11) -0.0780(11) 0.133(11) Uani 1 1 d . U . . .
Cl4 Cl 0.1518(11) 0.0366(7) 0.5196(6) 0.107(6) Uani 0.5 1 d D U P . .
O43 O 0.144(3) 0.0658(16) 0.5541(12) 0.139(17) Uani 0.5 1 d D U P . .
O44 O 0.2209(16) 0.0190(16) 0.5246(15) 0.115(14) Uani 0.5 1 d D U P . .
O46 O 0.138(2) 0.0588(15) 0.4800(10) 0.107(14) Uani 0.5 1 d D U P . .
O45 O 0.109(2) -0.0025(14) 0.5213(17) 0.146(18) Uani 0.5 1 d D U P . .
Cl12 Cl 0.1552(8) 0.1790(6) -0.0432(5) 0.159(6) Uani 1 1 d D U . . .
O73 O 0.1717(17) 0.2267(9) -0.0511(10) 0.169(13) Uani 1 1 d D U . . .
O72 O 0.1913(15) 0.1645(9) -0.0032(7) 0.130(10) Uani 1 1 d D U . . .
O71 O 0.170(2) 0.1523(15) -0.0777(11) 0.29(3) Uani 1 1 d D U . . .
O74 O 0.0826(12) 0.1777(16) -0.0408(14) 0.25(2) Uani 1 1 d D U . . .
Cl8 Cl 0.500000 0.3833(5) 0.000000 0.072(3) Uani 1 2 d S T P . .
Cl6 Cl 0.3655(11) 0.3432(7) 0.5122(7) 0.111(7) Uani 0.5 1 d D U P . .
O54 O 0.303(2) 0.3510(19) 0.4845(15) 0.158(18) Uani 0.5 1 d D U P . .
O52 O 0.421(2) 0.3544(17) 0.4904(16) 0.136(17) Uani 0.5 1 d D U P . .
O53 O 0.366(3) 0.2987(11) 0.5274(16) 0.145(17) Uani 0.5 1 d D U P . .
O51 O 0.365(2) 0.3764(14) 0.5437(12) 0.113(15) Uani 0.5 1 d D U P . .
Cl7 Cl -0.2664(3) 0.1140(2) 0.1926(3) 0.065(2) Uani 1 1 d D U . . .
O55 O -0.2854(16) 0.1552(7) 0.2100(11) 0.154(13) Uani 1 1 d D U . . .
O56 O -0.2218(17) 0.1218(16) 0.1635(10) 0.23(2) Uani 1 1 d D U . . .
O57 O -0.3227(12) 0.0880(10) 0.1781(11) 0.148(12) Uani 1 1 d D U . . .
O58 O -0.2235(16) 0.0916(10) 0.2261(11) 0.206(17) Uani 1 1 d D U . . .
Cl9 Cl 0.2578(5) -0.1085(3) 0.3099(4) 0.098(3) Uani 1 1 d D U . . .
O61 O 0.1977(12) -0.0852(9) 0.2928(11) 0.149(11) Uani 1 1 d D U . . .
O64 O 0.297(2) -0.1184(18) 0.2779(12) 0.28(2) Uani 1 1 d D U . . .
O63 O 0.240(2) -0.1502(10) 0.3270(14) 0.227(17) Uani 1 1 d D U . . .
O62 O 0.2984(19) -0.0814(13) 0.3399(11) 0.214(16) Uani 1 1 d D U . . .
O10W O 0.1802(11) 0.4346(7) 0.0257(6) 0.072(6) Uiso 1 1 d D . . . .
O13W O 0.4253(8) 0.0550(7) 0.0000(7) 0.075(6) Uiso 1 1 d D . . . .
O7W O 0.6815(9) 0.2308(6) 0.3513(5) 0.051(4) Uiso 1 1 d . . . . .
O12W O 0.5916(11) 0.2608(8) 0.0935(7) 0.086(7) Uiso 1 1 d D . . . .
O9W O 0.0019(13) 0.0070(9) 0.2819(8) 0.093(8) Uiso 1 1 d . . . . .
O14W O 0.2526(13) 0.0745(10) 0.0381(8) 0.104(8) Uiso 1 1 d D . . . .
O8W O 0.3243(15) 0.0439(10) 0.4462(9) 0.111(9) Uiso 1 1 d . . . . .
O16W O 0.107(2) 0.0690(17) 0.0453(15) 0.189(18) Uiso 1 1 d D . . . .
O15W O 0.364(2) 0.1469(16) -0.0359(14) 0.194(19) Uiso 1 1 d . . . . .
O11W O 0.5069(9) 0.0148(6) 0.2781(5) 0.056(5) Uiso 1 1 d D . . . .
O60 O 0.4875(19) 0.3619(13) -0.0338(10) 0.148(14) Uani 1 1 d . U . . .
O59 O 0.4416(19) 0.4123(15) 0.0030(13) 0.177(17) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd10 Gd7 3.8293(12) . ?
Gd10 Gd12 3.6550(13) . ?
Gd10 Gd8 3.6755(13) . ?
Gd10 Br1 3.2799(19) . ?
Gd10 O9Q 2.425(12) . ?
Gd10 O15Q 2.441(13) . ?
Gd10 O7 2.459(13) . ?
Gd10 O12Q 2.426(12) . ?
Gd10 O15 2.444(13) . ?
Gd10 O14Q 2.409(13) . ?
Gd10 O13Q 2.332(13) . ?
Gd10 O10Q 2.373(12) . ?
Gd6 Gd4 3.7033(12) . ?
Gd6 Gd7 3.9403(12) . ?
Gd6 Gd5 3.9059(12) . ?
Gd6 O7Q 2.366(12) . ?
Gd6 O18 2.416(12) . ?
Gd6 O6Q 2.425(11) . ?
Gd6 O8Q 2.414(12) . ?
Gd6 O24 2.447(12) . ?
Gd6 O2W 2.575(14) . ?
Gd6 O19 2.556(13) . ?
Gd6 N28 2.561(16) . ?
Gd6 N29 2.581(18) . ?
Gd9 Gd7 3.6852(12) . ?
Gd9 Gd8 3.9610(13) . ?
Gd9 O17 2.546(12) . ?
Gd9 O12Q 2.438(13) . ?
Gd9 O11Q 2.386(13) . ?
Gd9 O10Q 2.436(13) . ?
Gd9 O16 2.446(13) . ?
Gd9 O26 2.374(15) . ?
Gd9 O4W 2.561(16) . ?
Gd9 N26 2.56(2) . ?
Gd9 N25 2.537(17) . ?
Gd4 Gd1 3.8160(11) . ?
Gd4 Gd2 3.7122(12) . ?
Gd4 Br1 3.1984(18) . ?
Gd4 O7Q 2.348(12) . ?
Gd4 O5Q 2.378(11) . ?
Gd4 O2Q 2.358(11) . ?
Gd4 O1Q 2.432(11) . ?
Gd4 O3 2.508(13) . ?
Gd4 O6Q 2.420(11) . ?
Gd4 O4Q 2.359(12) . ?
Gd4 O19 2.530(12) . ?
Gd13 Gd1 3.8390(12) . ?
Gd13 Gd15 3.6459(12) . ?
Gd13 Gd11 3.6771(13) . ?
Gd13 Br1 3.2533(18) . ?
Gd13 O18Q 2.447(11) . ?
Gd13 O19Q 2.475(11) . ?
Gd13 O16Q 2.394(12) . ?
Gd13 O13 2.482(12) . ?
Gd13 O17Q 2.385(13) . ?
Gd13 O14Q 2.385(12) . ?
Gd13 O13Q 2.441(13) . ?
Gd13 O9 2.409(12) . ?
Gd1 Gd3 3.6334(12) . ?
Gd1 Gd14 3.6855(11) . ?
Gd1 Br1 3.293(2) . ?
Gd1 O3Q 2.475(12) . ?
Gd1 O2Q 2.426(11) . ?
Gd1 O18Q 2.370(11) . ?
Gd1 O11 2.532(12) . ?
Gd1 O20Q 2.401(11) . ?
Gd1 O1Q 2.348(12) . ?
Gd1 O17Q 2.398(12) . ?
Gd1 O1 2.407(14) . ?
Gd15 Gd14 3.9211(12) . ?
Gd15 O18Q 2.355(11) . ?
Gd15 O20Q 2.374(12) . ?
Gd15 O19Q 2.379(12) . ?
Gd15 O13 2.484(13) . ?
Gd15 O30 2.331(13) . ?
Gd15 O12 2.464(13) . ?
Gd15 N19 2.541(16) . ?
Gd15 N20 2.481(19) . ?
Gd7 Gd5 3.6326(12) . ?
Gd7 Br1 3.2789(19) . ?
Gd7 O5Q 2.438(12) . ?
Gd7 O9Q 2.374(12) . ?
Gd7 O5 2.525(12) . ?
Gd7 O17 2.412(12) . ?
Gd7 O6Q 2.378(12) . ?
Gd7 O8Q 2.445(11) . ?
Gd7 O11Q 2.409(13) . ?
Gd7 O10Q 2.420(12) . ?
Gd5 O7Q 2.385(12) . ?
Gd5 O5Q 2.329(11) . ?
Gd5 O23 2.327(12) . ?
Gd5 O5 2.500(13) . ?
Gd5 O8Q 2.365(12) . ?
Gd5 O4 2.404(13) . ?
Gd5 N7 2.561(17) . ?
Gd5 N8 2.517(18) . ?
Gd2 Gd3 3.9188(13) . ?
Gd2 O3Q 2.408(12) . ?
Gd2 O1Q 2.411(13) . ?
Gd2 O3 2.597(13) . ?
Gd2 O4Q 2.385(12) . ?
Gd2 O2 2.485(16) . ?
Gd2 O21 2.540(19) . ?
Gd2 O1W 2.44(2) . ?
Gd2 N4 2.534(17) . ?
Gd2 N5 2.533(18) . ?
Gd12 Gd11 3.9697(15) . ?
Gd12 O15Q 2.401(14) . ?
Gd12 O16Q 2.418(12) . ?
Gd12 O15 2.517(13) . ?
Gd12 O14Q 2.389(11) . ?
Gd12 O14 2.430(14) . ?
Gd12 O28 2.304(16) . ?
Gd12 N23 2.58(2) . ?
Gd12 N22 2.52(2) . ?
Gd3 O3Q 2.361(12) . ?
Gd3 O2Q 2.347(12) . ?
Gd3 O11 2.510(13) . ?
Gd3 O20 2.407(13) . ?
Gd3 O22 2.316(13) . ?
Gd3 O4Q 2.415(12) . ?
Gd3 N16 2.551(17) . ?
Gd3 N17 2.519(19) . ?
Gd14 O20Q 2.389(12) . ?
Gd14 O19Q 2.404(12) . ?
Gd14 O6W 2.453(12) . ?
Gd14 O17Q 2.452(12) . ?
Gd14 O1 2.522(13) . ?
Gd14 O29 2.497(14) . ?
Gd14 O10 2.443(14) . ?
Gd14 N1 2.571(16) . ?
Gd14 N2 2.601(18) . ?
Gd8 O9Q 2.356(12) . ?
Gd8 O7 2.525(13) . ?
Gd8 O12Q 2.395(13) . ?
Gd8 O11Q 2.405(14) . ?
Gd8 O6 2.494(15) . ?
Gd8 O25 2.370(16) . ?
Gd8 O3W 2.61(3) . ?
Gd8 N10 2.549(17) . ?
Gd8 N11 2.54(3) . ?
Gd11 O15Q 2.380(14) . ?
Gd11 O16Q 2.412(13) . ?
Gd11 O13Q 2.370(12) . ?
Gd11 O9 2.519(14) . ?
Gd11 O8 2.451(15) . ?
Gd11 O27 2.390(17) . ?
Gd11 O5W 2.600(19) . ?
Gd11 N14 2.51(3) . ?
Gd11 N13 2.544(19) . ?
O7Q H7Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O9Q H9Q 1.0000 . ?
O23 C67 1.23(3) . ?
O3Q H3Q 1.0000 . ?
O2Q H2Q 1.0000 . ?
O5 C13 1.28(2) . ?
O18Q H18Q 1.0000 . ?
O11 C31 1.25(2) . ?
O17 C49 1.311(18) . ?
O18 C49 1.331(18) . ?
O20Q H20Q 1.0000 . ?
O1Q H1Q 1.0000 . ?
O20 C55 1.24(2) . ?
O15Q H15Q 1.0000 . ?
O19Q H19Q 1.0000 . ?
O16Q H16Q 1.0000 . ?
O3 C7 1.27(2) . ?
O6Q H6Q 1.0000 . ?
O7 C19 1.24(2) . ?
O13 C37 1.29(2) . ?
O12Q H12Q 1.0000 . ?
O8Q H8Q 1.0000 . ?
O22 C61 1.27(3) . ?
O15 C43 1.26(2) . ?
O6W H6WA 0.8746 . ?
O6W H6WB 0.8742 . ?
O17Q H17Q 1.0000 . ?
O30 C85 1.29(3) . ?
O4Q H4Q 1.0000 . ?
O11Q H11Q 1.0000 . ?
O14Q H14Q 1.0000 . ?
O13Q H13Q 1.0000 . ?
O1 C1 1.30(2) . ?
O10Q H10Q 1.0000 . ?
O4 C7 1.27(2) . ?
O9 C25 1.26(2) . ?
O29 C85 1.22(2) . ?
O2 C1 1.24(3) . ?
O14 C37 1.24(2) . ?
O10 C25 1.28(3) . ?
O8 C19 1.23(2) . ?
O12 C31 1.27(2) . ?
O21 C61 1.27(3) . ?
O28 C79 1.34(4) . ?
O16 C43 1.24(2) . ?
O27 C79 1.27(3) . ?
O6 C13 1.24(2) . ?
O24 C67 1.28(2) . ?
O2W H2WA 0.9058 . ?
O2W H2WB 0.9037 . ?
O26 C73 1.25(3) . ?
O25 C73 1.31(3) . ?
O4W H4WA 0.9757 . ?
O4W H4WB 0.9786 . ?
O1W H1WA 0.9904 . ?
O1W H1WB 0.9912 . ?
O3W H3WA 0.8707 . ?
O3W H3WB 0.8688 . ?
O5W H5WA 0.9068 . ?
O5W H5WB 0.9053 . ?
O19 C55 1.26(2) . ?
N36 H36 0.8800 . ?
N36 C71 1.38(2) . ?
N36 C72 1.32(2) . ?
N34 H34A 0.9100 . ?
N34 H34B 0.9100 . ?
N34 H34C 0.9100 . ?
N34 C68 1.48(3) . ?
N45 H45 0.8800 . ?
N45 C89 1.33(2) . ?
N45 C90 1.34(2) . ?
N30 H30 0.8800 . ?
N30 C59 1.31(3) . ?
N30 C60 1.34(3) . ?
N33 H33 0.8800 . ?
N33 C65 1.36(3) . ?
N33 C66 1.35(3) . ?
N9 H9 0.8800 . ?
N9 C18 1.37(3) . ?
N9 C17 1.33(4) . ?
N35 C72 1.31(2) . ?
N35 C70 1.31(2) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C38 1.44(3) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
N31 C62 1.51(4) . ?
N40 H40A 0.9100 . ?
N40 H40B 0.9100 . ?
N40 H40C 0.9100 . ?
N40 C80 1.60(4) . ?
N42 H42 0.8800 . ?
N42 C83 1.36(3) . ?
N42 C84 1.35(3) . ?
N38 C76 1.29(5) . ?
N38 C78 1.36(5) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C20 1.52(3) . ?
N23 C46 1.40(3) . ?
N23 C48 1.30(4) . ?
N14 C30 1.35(4) . ?
N14 C28 1.42(4) . ?
N44 C88 1.36(2) . ?
N44 C90 1.36(2) . ?
N37 H37A 0.9100 . ?
N37 H37B 0.9100 . ?
N37 H37C 0.9100 . ?
N37 C74 1.57(4) . ?
N11 C22 1.40(4) . ?
N11 C24 1.32(4) . ?
N32 C64 1.40(3) . ?
N32 C66 1.36(3) . ?
N39 H39 0.8800 . ?
N39 C77 1.39(3) . ?
N39 C78 1.31(5) . ?
N41 C82 1.36(3) . ?
N41 C84 1.35(3) . ?
N28 H28A 0.9100 . ?
N28 H28B 0.9100 . ?
N28 C56 1.43(2) . ?
N29 C58 1.38(3) . ?
N29 C60 1.24(3) . ?
N3 H3 0.8800 . ?
N3 C6 1.32(3) . ?
N3 C5 1.47(4) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C14 1.44(3) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 C32 1.48(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C8 1.47(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.44(3) . ?
N26 C52 1.42(3) . ?
N26 C54 1.31(3) . ?
N12 H12 0.8800 . ?
N12 C23 1.44(5) . ?
N12 C24 1.31(4) . ?
N17 C34 1.40(3) . ?
N17 C36 1.27(3) . ?
N24 H24 0.8800 . ?
N24 C47 1.34(5) . ?
N24 C48 1.40(4) . ?
N27 H27 0.8800 . ?
N27 C53 1.36(3) . ?
N27 C54 1.36(3) . ?
N21 H21 0.8800 . ?
N21 C42 1.27(3) . ?
N21 C41 1.40(4) . ?
N8 C18 1.33(4) . ?
N8 C16 1.41(3) . ?
N18 H18 0.8800 . ?
N18 C36 1.39(3) . ?
N18 C35 1.43(4) . ?
N20 C42 1.30(3) . ?
N20 C40 1.39(3) . ?
N22 H22A 0.9100 . ?
N22 H22B 0.9100 . ?
N22 C44 1.54(3) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 C26 1.47(3) . ?
N5 C10 1.44(3) . ?
N5 C12 1.33(3) . ?
N6 H6 0.8800 . ?
N6 C12 1.32(3) . ?
N6 C11 1.44(3) . ?
N2 C6 1.31(3) . ?
N2 C4 1.38(4) . ?
N15 H15 0.8800 . ?
N15 C29 1.40(5) . ?
N15 C30 1.34(4) . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
N43 C86 1.45(3) . ?
N25 H25A 0.9100 . ?
N25 H25B 0.9100 . ?
N25 C50 1.49(3) . ?
C13 C14 1.52(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.55(4) . ?
C18 H18A 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.46(3) . ?
C32 C31 1.53(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.58(4) . ?
C34 C35 1.25(4) . ?
C36 H36A 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.58(3) . ?
C56 C55 1.50(2) . ?
C50 H50 1.0000 . ?
C50 C51 1.51(3) . ?
C50 C49 1.43(2) . ?
C37 C38 1.54(3) . ?
C43 C44 1.57(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.50(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.44(5) . ?
C46 C47 1.42(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C25 C26 1.51(3) . ?
C10 C11 1.36(3) . ?
C10 C9 1.53(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.51(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.56(5) . ?
C6 H6A 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.33(5) . ?
C20 H20 1.0000 . ?
C20 C19 1.52(3) . ?
C20 C21 1.52(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.33(4) . ?
C12 H12A 0.9500 . ?
C67 C68 1.54(3) . ?
C68 H68 1.0000 . ?
C68 C69 1.49(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.45(3) . ?
C52 C51 1.46(4) . ?
C52 C53 1.35(3) . ?
C30 H30A 0.9500 . ?
C16 C15 1.46(4) . ?
C16 C17 1.34(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.38(2) . ?
C1 C2 1.50(3) . ?
C42 H42A 0.9500 . ?
C38 H38 1.0000 . ?
C38 C39 1.50(4) . ?
C40 C41 1.33(4) . ?
C40 C39 1.53(4) . ?
C72 H72 0.9500 . ?
C86 H86 1.0000 . ?
C86 C87 1.54(3) . ?
C86 C85 1.54(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.55(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.51(3) . ?
C8 C7 1.45(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.59(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.54(3) . ?
C35 H35 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.35(3) . ?
C88 C89 1.37(2) . ?
C89 H89 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.38(3) . ?
C90 H90 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.43(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C61 C62 1.51(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C63 1.54(4) . ?
C53 H53 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.44(5) . ?
C54 H54 0.9500 . ?
C64 C65 1.36(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.50(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C79 C80 1.51(3) . ?
C80 H80 1.0000 . ?
C80 C81 1.49(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.40(4) . ?
C82 C83 1.39(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C11 H11 0.9500 . ?
C73 C74 1.49(4) . ?
C41 H41 0.9500 . ?
C74 H74 1.0000 . ?
C74 C75 1.48(5) . ?
C60 H60 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.55(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C24 H24A 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C17 H17 0.9500 . ?
C76 C77 1.36(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
Cl2 O37 1.42(2) . ?
Cl2 O35 1.407(14) . ?
Cl2 O36 1.44(2) . ?
Cl2 O38 1.39(3) . ?
Cl1 O31 1.409(16) . ?
Cl1 O33 1.38(3) . ?
Cl1 O32 1.46(3) . ?
Cl1 O34 1.44(3) . ?
Cl11 O69 1.435(16) . ?
Cl11 O69 1.435(16) 2 ?
Cl11 O70 1.455(19) . ?
Cl11 O70 1.455(19) 2 ?
Cl3 O40 1.448(16) . ?
Cl3 O39 1.430(15) . ?
Cl3 O42 1.412(17) . ?
Cl3 O41 1.423(17) . ?
Cl5 O50 1.419(17) . ?
Cl5 O47 1.482(18) . ?
Cl5 O49 1.433(16) . ?
Cl5 O48 1.464(17) . ?
Cl10 O67 1.44(2) . ?
Cl10 O66 1.43(3) . ?
Cl10 O68 1.48(3) . ?
Cl10 O65 1.42(3) . ?
Cl4 O43 1.491(19) . ?
Cl4 O44 1.505(19) . ?
Cl4 O46 1.485(19) . ?
Cl4 O45 1.494(19) . ?
Cl12 O73 1.531(18) . ?
Cl12 O72 1.505(18) . ?
Cl12 O71 1.484(18) . ?
Cl12 O74 1.505(18) . ?
Cl8 O60 1.30(3) 2_655 ?
Cl8 O60 1.30(3) . ?
Cl8 O59 1.51(3) . ?
Cl8 O59 1.51(3) 2_655 ?
Cl6 O54 1.49(2) . ?
Cl6 O52 1.48(2) . ?
Cl6 O53 1.45(2) . ?
Cl6 O51 1.47(2) . ?
Cl7 O55 1.467(17) . ?
Cl7 O56 1.455(18) . ?
Cl7 O57 1.430(17) . ?
Cl7 O58 1.493(18) . ?
Cl9 O61 1.467(18) . ?
Cl9 O64 1.466(19) . ?
Cl9 O63 1.465(19) . ?
Cl9 O62 1.470(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd12 Gd10 Gd7 144.10(3) . . ?
Gd12 Gd10 Gd8 145.33(3) . . ?
Gd8 Gd10 Gd7 62.46(2) . . ?
Br1 Gd10 Gd7 54.27(3) . . ?
Br1 Gd10 Gd12 107.25(4) . . ?
Br1 Gd10 Gd8 107.42(4) . . ?
O9Q Gd10 Gd7 36.6(3) . . ?
O9Q Gd10 Gd12 174.4(3) . . ?
O9Q Gd10 Gd8 39.1(3) . . ?
O9Q Gd10 Br1 68.5(3) . . ?
O9Q Gd10 O15Q 138.9(4) . . ?
O9Q Gd10 O7 65.4(4) . . ?
O9Q Gd10 O12Q 73.2(4) . . ?
O9Q Gd10 O15 141.9(4) . . ?
O15Q Gd10 Gd7 175.2(3) . . ?
O15Q Gd10 Gd12 40.6(3) . . ?
O15Q Gd10 Gd8 113.0(3) . . ?
O15Q Gd10 Br1 128.3(3) . . ?
O15Q Gd10 O7 75.1(4) . . ?
O15Q Gd10 O15 67.5(4) . . ?
O7 Gd10 Gd7 100.1(3) . . ?
O7 Gd10 Gd12 115.4(3) . . ?
O7 Gd10 Gd8 43.2(3) . . ?
O7 Gd10 Br1 120.5(3) . . ?
O12Q Gd10 Gd7 76.2(3) . . ?
O12Q Gd10 Gd12 112.3(3) . . ?
O12Q Gd10 Gd8 40.0(3) . . ?
O12Q Gd10 Br1 130.4(3) . . ?
O12Q Gd10 O15Q 101.3(4) . . ?
O12Q Gd10 O7 66.2(4) . . ?
O12Q Gd10 O15 74.5(4) . . ?
O15 Gd10 Gd7 115.2(3) . . ?
O15 Gd10 Gd12 43.3(3) . . ?
O15 Gd10 Gd8 114.4(3) . . ?
O15 Gd10 Br1 121.7(3) . . ?
O15 Gd10 O7 117.8(5) . . ?
O14Q Gd10 Gd7 110.5(3) . . ?
O14Q Gd10 Gd12 40.2(3) . . ?
O14Q Gd10 Gd8 172.9(3) . . ?
O14Q Gd10 Br1 67.4(3) . . ?
O14Q Gd10 O9Q 135.9(4) . . ?
O14Q Gd10 O15Q 74.0(4) . . ?
O14Q Gd10 O7 143.4(4) . . ?
O14Q Gd10 O12Q 139.6(4) . . ?
O14Q Gd10 O15 66.6(4) . . ?
O13Q Gd10 Gd7 112.6(3) . . ?
O13Q Gd10 Gd12 81.1(3) . . ?
O13Q Gd10 Gd8 111.9(3) . . ?
O13Q Gd10 Br1 68.7(3) . . ?
O13Q Gd10 O9Q 93.7(4) . . ?
O13Q Gd10 O15Q 67.2(5) . . ?
O13Q Gd10 O7 78.8(5) . . ?
O13Q Gd10 O12Q 145.0(4) . . ?
O13Q Gd10 O15 124.4(4) . . ?
O13Q Gd10 O14Q 71.3(4) . . ?
O13Q Gd10 O10Q 137.4(4) . . ?
O10Q Gd10 Gd7 37.4(3) . . ?
O10Q Gd10 Gd12 110.3(3) . . ?
O10Q Gd10 Gd8 82.4(3) . . ?
O10Q Gd10 Br1 68.7(3) . . ?
O10Q Gd10 O9Q 72.1(4) . . ?
O10Q Gd10 O15Q 145.8(4) . . ?
O10Q Gd10 O7 125.6(4) . . ?
O10Q Gd10 O12Q 70.3(4) . . ?
O10Q Gd10 O15 78.3(4) . . ?
O10Q Gd10 O14Q 91.0(4) . . ?
Gd4 Gd6 Gd7 60.00(2) . . ?
Gd4 Gd6 Gd5 60.71(2) . . ?
Gd5 Gd6 Gd7 55.16(2) . . ?
O7Q Gd6 Gd4 38.0(3) . . ?
O7Q Gd6 Gd7 72.6(3) . . ?
O7Q Gd6 Gd5 34.9(3) . . ?
O7Q Gd6 O18 141.0(4) . . ?
O7Q Gd6 O6Q 72.1(4) . . ?
O7Q Gd6 O8Q 67.7(4) . . ?
O7Q Gd6 O24 76.4(4) . . ?
O7Q Gd6 O2W 141.3(4) . . ?
O7Q Gd6 O19 65.9(4) . . ?
O7Q Gd6 N28 85.6(4) . . ?
O7Q Gd6 N29 134.8(5) . . ?
O18 Gd6 Gd4 124.4(3) . . ?
O18 Gd6 Gd7 70.5(3) . . ?
O18 Gd6 Gd5 109.7(3) . . ?
O18 Gd6 O6Q 84.5(4) . . ?
O18 Gd6 O24 107.7(5) . . ?
O18 Gd6 O2W 64.4(4) . . ?
O18 Gd6 O19 131.1(4) . . ?
O18 Gd6 N28 133.0(4) . . ?
O18 Gd6 N29 72.9(5) . . ?
O6Q Gd6 Gd4 40.1(3) . . ?
O6Q Gd6 Gd7 34.5(3) . . ?
O6Q Gd6 Gd5 75.1(3) . . ?
O6Q Gd6 O24 141.5(4) . . ?
O6Q Gd6 O2W 146.1(4) . . ?
O6Q Gd6 O19 65.2(4) . . ?
O6Q Gd6 N28 127.2(4) . . ?
O6Q Gd6 N29 88.4(5) . . ?
O8Q Gd6 Gd4 79.3(3) . . ?
O8Q Gd6 Gd7 36.1(3) . . ?
O8Q Gd6 Gd5 34.8(3) . . ?
O8Q Gd6 O18 75.0(4) . . ?
O8Q Gd6 O6Q 69.2(4) . . ?
O8Q Gd6 O24 78.7(4) . . ?
O8Q Gd6 O2W 112.0(4) . . ?
O8Q Gd6 O19 122.2(4) . . ?
O8Q Gd6 N28 143.3(5) . . ?
O8Q Gd6 N29 142.3(5) . . ?
O24 Gd6 Gd4 114.4(3) . . ?
O24 Gd6 Gd7 114.3(3) . . ?
O24 Gd6 Gd5 66.4(3) . . ?
O24 Gd6 O2W 66.1(5) . . ?
O24 Gd6 O19 120.0(5) . . ?
O24 Gd6 N28 70.5(5) . . ?
O24 Gd6 N29 130.0(5) . . ?
O2W Gd6 Gd4 168.1(3) . . ?
O2W Gd6 Gd7 131.5(3) . . ?
O2W Gd6 Gd5 126.5(3) . . ?
O2W Gd6 N29 70.5(5) . . ?
O19 Gd6 Gd4 43.0(3) . . ?
O19 Gd6 Gd7 97.2(3) . . ?
O19 Gd6 Gd5 98.9(3) . . ?
O19 Gd6 O2W 125.6(4) . . ?
O19 Gd6 N28 61.9(4) . . ?
O19 Gd6 N29 69.0(5) . . ?
N28 Gd6 Gd4 95.3(3) . . ?
N28 Gd6 Gd7 155.0(3) . . ?
N28 Gd6 Gd5 111.5(4) . . ?
N28 Gd6 O2W 73.4(5) . . ?
N28 Gd6 N29 74.4(5) . . ?
N29 Gd6 Gd4 103.2(4) . . ?
N29 Gd6 Gd7 112.6(4) . . ?
N29 Gd6 Gd5 162.7(4) . . ?
Gd10 Gd9 Gd8 55.46(2) . . ?
Gd7 Gd9 Gd10 60.20(2) . . ?
Gd7 Gd9 Gd8 61.09(2) . . ?
O17 Gd9 Gd10 95.6(3) . . ?
O17 Gd9 Gd7 40.6(3) . . ?
O17 Gd9 Gd8 96.8(3) . . ?
O17 Gd9 O4W 121.8(5) . . ?
O17 Gd9 N26 70.8(5) . . ?
O12Q Gd9 Gd10 35.8(3) . . ?
O12Q Gd9 Gd7 79.0(3) . . ?
O12Q Gd9 Gd8 34.6(3) . . ?
O12Q Gd9 O17 119.6(4) . . ?
O12Q Gd9 O16 72.8(5) . . ?
O12Q Gd9 O4W 118.4(5) . . ?
O12Q Gd9 N26 139.5(5) . . ?
O12Q Gd9 N25 146.0(6) . . ?
O11Q Gd9 Gd10 73.8(3) . . ?
O11Q Gd9 Gd7 40.0(3) . . ?
O11Q Gd9 Gd8 34.4(3) . . ?
O11Q Gd9 O17 65.0(4) . . ?
O11Q Gd9 O12Q 67.4(5) . . ?
O11Q Gd9 O10Q 74.2(4) . . ?
O11Q Gd9 O16 140.0(5) . . ?
O11Q Gd9 O4W 139.3(6) . . ?
O11Q Gd9 N26 135.7(5) . . ?
O11Q Gd9 N25 86.8(6) . . ?
O10Q Gd9 Gd10 34.5(3) . . ?
O10Q Gd9 Gd7 40.5(3) . . ?
O10Q Gd9 Gd8 75.6(3) . . ?
O10Q Gd9 O17 64.2(4) . . ?
O10Q Gd9 O12Q 69.0(4) . . ?
O10Q Gd9 O16 89.1(4) . . ?
O10Q Gd9 O4W 146.4(6) . . ?
O10Q Gd9 N26 85.1(5) . . ?
O10Q Gd9 N25 126.3(5) . . ?
O16 Gd9 Gd10 72.2(3) . . ?
O16 Gd9 Gd7 128.8(3) . . ?
O16 Gd9 Gd8 106.8(3) . . ?
O16 Gd9 O17 138.7(5) . . ?
O16 Gd9 O4W 65.1(5) . . ?
O16 Gd9 N26 76.4(6) . . ?
O16 Gd9 N25 130.8(5) . . ?
O26 Gd9 Gd10 115.1(4) . . ?
O26 Gd9 Gd7 118.4(4) . . ?
O26 Gd9 Gd8 68.8(4) . . ?
O26 Gd9 O17 122.9(5) . . ?
O26 Gd9 O12Q 79.4(5) . . ?
O26 Gd9 O11Q 78.5(5) . . ?
O26 Gd9 O10Q 144.2(5) . . ?
O26 Gd9 O16 97.4(5) . . ?
O26 Gd9 O4W 64.6(7) . . ?
O26 Gd9 N26 130.6(6) . . ?
O26 Gd9 N25 73.8(6) . . ?
O4W Gd9 Gd10 136.5(4) . . ?
O4W Gd9 Gd7 162.0(4) . . ?
O4W Gd9 Gd8 130.5(5) . . ?
N26 Gd9 Gd10 109.4(4) . . ?
N26 Gd9 Gd7 101.4(4) . . ?
N26 Gd9 Gd8 160.4(4) . . ?
N26 Gd9 O4W 68.8(7) . . ?
N25 Gd9 Gd10 155.7(4) . . ?
N25 Gd9 Gd7 95.5(4) . . ?
N25 Gd9 Gd8 113.9(5) . . ?
N25 Gd9 O17 62.3(4) . . ?
N25 Gd9 O4W 67.7(5) . . ?
N25 Gd9 N26 74.4(6) . . ?
Gd6 Gd4 Gd1 147.13(3) . . ?
Gd6 Gd4 Gd2 140.78(3) . . ?
Gd2 Gd4 Gd1 62.67(2) . . ?
Br1 Gd4 Gd6 109.92(4) . . ?
Br1 Gd4 Gd1 55.16(4) . . ?
Br1 Gd4 Gd2 109.29(4) . . ?
O7Q Gd4 Gd6 38.4(3) . . ?
O7Q Gd4 Gd1 173.6(3) . . ?
O7Q Gd4 Gd2 110.9(3) . . ?
O7Q Gd4 Br1 129.7(3) . . ?
O7Q Gd4 O5Q 69.2(4) . . ?
O7Q Gd4 O2Q 144.9(4) . . ?
O7Q Gd4 O1Q 138.5(4) . . ?
O7Q Gd4 O3 73.8(4) . . ?
O7Q Gd4 O6Q 72.5(4) . . ?
O7Q Gd4 O4Q 99.5(4) . . ?
O7Q Gd4 O19 66.6(4) . . ?
O5Q Gd4 Gd6 82.4(3) . . ?
O5Q Gd4 Gd1 112.2(3) . . ?
O5Q Gd4 Gd2 112.4(3) . . ?
O5Q Gd4 Br1 68.4(3) . . ?
O5Q Gd4 O1Q 93.6(4) . . ?
O5Q Gd4 O3 77.2(4) . . ?
O5Q Gd4 O6Q 72.6(4) . . ?
O5Q Gd4 O19 125.9(4) . . ?
O2Q Gd4 Gd6 112.1(3) . . ?
O2Q Gd4 Gd1 37.7(3) . . ?
O2Q Gd4 Gd2 81.9(3) . . ?
O2Q Gd4 Br1 69.4(3) . . ?
O2Q Gd4 O5Q 137.8(4) . . ?
O2Q Gd4 O1Q 71.9(4) . . ?
O2Q Gd4 O3 126.2(4) . . ?
O2Q Gd4 O6Q 92.9(4) . . ?
O2Q Gd4 O4Q 69.6(4) . . ?
O2Q Gd4 O19 78.3(4) . . ?
O1Q Gd4 Gd6 175.7(3) . . ?
O1Q Gd4 Gd1 36.3(3) . . ?
O1Q Gd4 Gd2 39.8(3) . . ?
O1Q Gd4 Br1 69.8(3) . . ?
O1Q Gd4 O3 65.4(4) . . ?
O1Q Gd4 O19 140.4(4) . . ?
O3 Gd4 Gd6 112.0(3) . . ?
O3 Gd4 Gd1 100.2(3) . . ?
O3 Gd4 Gd2 44.3(3) . . ?
O3 Gd4 Br1 120.4(3) . . ?
O3 Gd4 O19 116.9(4) . . ?
O6Q Gd4 Gd6 40.2(3) . . ?
O6Q Gd4 Gd1 113.9(3) . . ?
O6Q Gd4 Gd2 174.6(3) . . ?
O6Q Gd4 Br1 70.1(3) . . ?
O6Q Gd4 O1Q 139.9(4) . . ?
O6Q Gd4 O3 140.9(4) . . ?
O6Q Gd4 O19 65.7(4) . . ?
O4Q Gd4 Gd6 109.8(3) . . ?
O4Q Gd4 Gd1 75.7(3) . . ?
O4Q Gd4 Gd2 38.7(3) . . ?
O4Q Gd4 Br1 130.8(3) . . ?
O4Q Gd4 O5Q 144.8(4) . . ?
O4Q Gd4 O1Q 72.6(4) . . ?
O4Q Gd4 O3 67.6(4) . . ?
O4Q Gd4 O6Q 137.5(4) . . ?
O4Q Gd4 O19 72.8(4) . . ?
O19 Gd4 Gd6 43.5(3) . . ?
O19 Gd4 Gd1 115.3(3) . . ?
O19 Gd4 Gd2 111.3(3) . . ?
O19 Gd4 Br1 122.8(3) . . ?
Gd15 Gd13 Gd1 61.63(2) . . ?
Gd15 Gd13 Gd11 146.17(3) . . ?
Gd11 Gd13 Gd1 144.66(3) . . ?
Br1 Gd13 Gd1 54.58(4) . . ?
Br1 Gd13 Gd15 106.22(4) . . ?
Br1 Gd13 Gd11 107.60(4) . . ?
O18Q Gd13 Gd1 36.5(3) . . ?
O18Q Gd13 Gd15 39.7(3) . . ?
O18Q Gd13 Gd11 172.5(3) . . ?
O18Q Gd13 Br1 66.8(3) . . ?
O18Q Gd13 O19Q 74.2(4) . . ?
O18Q Gd13 O13 64.9(4) . . ?
O19Q Gd13 Gd1 75.3(3) . . ?
O19Q Gd13 Gd15 40.3(3) . . ?
O19Q Gd13 Gd11 113.2(3) . . ?
O19Q Gd13 Br1 129.9(3) . . ?
O19Q Gd13 O13 66.4(4) . . ?
O16Q Gd13 Gd1 174.3(3) . . ?
O16Q Gd13 Gd15 112.7(3) . . ?
O16Q Gd13 Gd11 40.3(3) . . ?
O16Q Gd13 Br1 129.8(3) . . ?
O16Q Gd13 O18Q 139.3(4) . . ?
O16Q Gd13 O19Q 100.3(4) . . ?
O16Q Gd13 O13 75.8(5) . . ?
O16Q Gd13 O13Q 72.7(4) . . ?
O16Q Gd13 O9 66.0(4) . . ?
O13 Gd13 Gd1 99.0(3) . . ?
O13 Gd13 Gd15 42.8(3) . . ?
O13 Gd13 Gd11 116.0(3) . . ?
O13 Gd13 Br1 118.8(3) . . ?
O17Q Gd13 Gd1 36.7(3) . . ?
O17Q Gd13 Gd15 81.0(3) . . ?
O17Q Gd13 Gd11 111.8(3) . . ?
O17Q Gd13 Br1 69.8(3) . . ?
O17Q Gd13 O18Q 71.6(4) . . ?
O17Q Gd13 O19Q 68.8(4) . . ?
O17Q Gd13 O16Q 145.2(4) . . ?
O17Q Gd13 O13 123.7(4) . . ?
O17Q Gd13 O13Q 95.6(4) . . ?
O17Q Gd13 O9 79.2(4) . . ?
O14Q Gd13 Gd1 111.6(3) . . ?
O14Q Gd13 Gd15 109.7(3) . . ?
O14Q Gd13 Gd11 82.3(3) . . ?
O14Q Gd13 Br1 68.1(3) . . ?
O14Q Gd13 O18Q 90.8(4) . . ?
O14Q Gd13 O19Q 143.7(4) . . ?
O14Q Gd13 O16Q 69.8(4) . . ?
O14Q Gd13 O13 77.3(4) . . ?
O14Q Gd13 O17Q 137.9(4) . . ?
O14Q Gd13 O13Q 69.9(4) . . ?
O14Q Gd13 O9 125.2(4) . . ?
O13Q Gd13 Gd1 113.0(3) . . ?
O13Q Gd13 Gd15 174.3(3) . . ?
O13Q Gd13 Gd11 39.4(3) . . ?
O13Q Gd13 Br1 68.2(3) . . ?
O13Q Gd13 O18Q 134.9(4) . . ?
O13Q Gd13 O19Q 142.4(4) . . ?
O13Q Gd13 O13 140.5(4) . . ?
O9 Gd13 Gd1 115.6(3) . . ?
O9 Gd13 Gd15 116.1(3) . . ?
O9 Gd13 Gd11 42.9(3) . . ?
O9 Gd13 Br1 121.8(3) . . ?
O9 Gd13 O18Q 144.0(4) . . ?
O9 Gd13 O19Q 76.0(4) . . ?
O9 Gd13 O13 119.3(5) . . ?
O9 Gd13 O13Q 67.3(4) . . ?
Gd3 Gd1 Gd4 62.49(2) . . ?
Gd3 Gd1 Gd14 144.04(3) . . ?
Gd14 Gd1 Gd4 147.04(3) . . ?
Br1 Gd1 Gd4 52.85(3) . . ?
Br1 Gd1 Gd3 106.27(4) . . ?
Br1 Gd1 Gd14 109.61(4) . . ?
O3Q Gd1 Gd4 77.0(3) . . ?
O3Q Gd1 Gd3 40.1(3) . . ?
O3Q Gd1 Gd14 112.2(3) . . ?
O3Q Gd1 Br1 129.8(3) . . ?
O3Q Gd1 O11 66.6(4) . . ?
O2Q Gd1 Gd4 36.5(3) . . ?
O2Q Gd1 Gd3 39.6(3) . . ?
O2Q Gd1 Gd14 172.4(3) . . ?
O2Q Gd1 Br1 66.9(3) . . ?
O2Q Gd1 O3Q 74.2(4) . . ?
O2Q Gd1 O11 65.6(4) . . ?
O18Q Gd1 Gd4 108.0(3) . . ?
O18Q Gd1 Gd3 109.0(3) . . ?
O18Q Gd1 Gd14 83.6(3) . . ?
O18Q Gd1 Br1 66.7(3) . . ?
O18Q Gd1 O3Q 143.7(4) . . ?
O18Q Gd1 O2Q 88.8(4) . . ?
O18Q Gd1 O11 77.2(4) . . ?
O18Q Gd1 O20Q 70.6(4) . . ?
O18Q Gd1 O17Q 72.7(4) . . ?
O18Q Gd1 O1 126.4(4) . . ?
O11 Gd1 Gd4 100.2(3) . . ?
O11 Gd1 Gd3 43.7(3) . . ?
O11 Gd1 Gd14 112.6(3) . . ?
O11 Gd1 Br1 119.6(3) . . ?
O20Q Gd1 Gd4 173.4(3) . . ?
O20Q Gd1 Gd3 111.5(3) . . ?
O20Q Gd1 Gd14 39.6(3) . . ?
O20Q Gd1 Br1 129.9(3) . . ?
O20Q Gd1 O3Q 100.2(4) . . ?
O20Q Gd1 O2Q 137.1(4) . . ?
O20Q Gd1 O11 73.2(4) . . ?
O20Q Gd1 O1 65.8(4) . . ?
O1Q Gd1 Gd4 37.8(3) . . ?
O1Q Gd1 Gd3 81.7(3) . . ?
O1Q Gd1 Gd14 113.4(3) . . ?
O1Q Gd1 Br1 68.8(3) . . ?
O1Q Gd1 O3Q 69.9(4) . . ?
O1Q Gd1 O2Q 72.2(4) . . ?
O1Q Gd1 O18Q 135.5(4) . . ?
O1Q Gd1 O11 125.4(4) . . ?
O1Q Gd1 O20Q 147.0(4) . . ?
O1Q Gd1 O17Q 93.2(4) . . ?
O1Q Gd1 O1 81.2(4) . . ?
O17Q Gd1 Gd4 111.7(3) . . ?
O17Q Gd1 Gd3 174.1(3) . . ?
O17Q Gd1 Gd14 41.1(3) . . ?
O17Q Gd1 Br1 68.9(3) . . ?
O17Q Gd1 O3Q 140.4(4) . . ?
O17Q Gd1 O2Q 135.9(4) . . ?
O17Q Gd1 O11 141.4(4) . . ?
O17Q Gd1 O20Q 74.4(4) . . ?
O17Q Gd1 O1 66.8(5) . . ?
O1 Gd1 Gd4 118.6(3) . . ?
O1 Gd1 Gd3 115.0(3) . . ?
O1 Gd1 Gd14 42.8(3) . . ?
O1 Gd1 Br1 124.0(3) . . ?
O1 Gd1 O3Q 75.2(4) . . ?
O1 Gd1 O2Q 144.8(4) . . ?
O1 Gd1 O11 116.3(4) . . ?
Gd13 Gd15 Gd1 61.66(2) . . ?
Gd13 Gd15 Gd14 63.24(2) . . ?
Gd1 Gd15 Gd14 56.71(2) . . ?
O18Q Gd15 Gd13 41.6(3) . . ?
O18Q Gd15 Gd1 35.8(3) . . ?
O18Q Gd15 Gd14 78.5(3) . . ?
O18Q Gd15 O20Q 71.4(4) . . ?
O18Q Gd15 O19Q 77.7(4) . . ?
O18Q Gd15 O13 66.2(4) . . ?
O18Q Gd15 O12 93.3(4) . . ?
O18Q Gd15 N19 129.2(5) . . ?
O18Q Gd15 N20 88.5(5) . . ?
O20Q Gd15 Gd13 81.0(3) . . ?
O20Q Gd15 Gd1 36.8(3) . . ?
O20Q Gd15 Gd14 34.7(3) . . ?
O20Q Gd15 O19Q 68.5(4) . . ?
O20Q Gd15 O13 123.8(4) . . ?
O20Q Gd15 O12 72.6(4) . . ?
O20Q Gd15 N19 144.1(5) . . ?
O20Q Gd15 N20 140.1(5) . . ?
O19Q Gd15 Gd13 42.3(3) . . ?
O19Q Gd15 Gd1 76.2(3) . . ?
O19Q Gd15 Gd14 35.1(3) . . ?
O19Q Gd15 O13 67.8(4) . . ?
O19Q Gd15 O12 140.9(4) . . ?
O19Q Gd15 N19 86.3(5) . . ?
O19Q Gd15 N20 141.6(5) . . ?
O13 Gd15 Gd13 42.7(3) . . ?
O13 Gd15 Gd1 99.0(3) . . ?
O13 Gd15 Gd14 100.4(3) . . ?
O13 Gd15 N19 63.0(5) . . ?
O30 Gd15 Gd13 129.1(3) . . ?
O30 Gd15 Gd1 114.1(3) . . ?
O30 Gd15 Gd14 73.2(3) . . ?
O30 Gd15 O18Q 148.6(4) . . ?
O30 Gd15 O20Q 77.6(4) . . ?
O30 Gd15 O19Q 86.8(4) . . ?
O30 Gd15 O13 132.1(5) . . ?
O30 Gd15 O12 81.7(4) . . ?
O30 Gd15 N19 75.9(5) . . ?
O30 Gd15 N20 119.4(6) . . ?
O12 Gd15 Gd13 133.7(3) . . ?
O12 Gd15 Gd1 74.8(3) . . ?
O12 Gd15 Gd14 105.9(3) . . ?
O12 Gd15 O13 142.5(4) . . ?
O12 Gd15 N19 126.0(5) . . ?
O12 Gd15 N20 74.8(5) . . ?
N19 Gd15 Gd13 97.5(4) . . ?
N19 Gd15 Gd1 159.0(4) . . ?
N19 Gd15 Gd14 113.2(4) . . ?
N20 Gd15 Gd13 106.6(4) . . ?
N20 Gd15 Gd1 112.1(4) . . ?
N20 Gd15 Gd14 167.0(5) . . ?
N20 Gd15 O13 73.7(5) . . ?
N20 Gd15 N19 74.9(6) . . ?
Gd9 Gd7 Gd4 145.44(3) . . ?
Gd5 Gd7 Gd9 145.85(3) . . ?
Gd5 Gd7 Gd4 62.06(2) . . ?
Br1 Gd7 Gd9 108.78(4) . . ?
Br1 Gd7 Gd4 52.81(3) . . ?
Br1 Gd7 Gd5 105.33(4) . . ?
O5Q Gd7 Gd9 172.1(3) . . ?
O5Q Gd7 Gd4 36.8(3) . . ?
O5Q Gd7 Gd5 39.3(3) . . ?
O5Q Gd7 Br1 66.4(3) . . ?
O5Q Gd7 O5 65.1(4) . . ?
O5Q Gd7 O8Q 74.0(4) . . ?
O9Q Gd7 Gd9 82.1(3) . . ?
O9Q Gd7 Gd4 110.8(3) . . ?
O9Q Gd7 Gd5 109.1(3) . . ?
O9Q Gd7 Br1 69.0(3) . . ?
O9Q Gd7 O5Q 90.3(4) . . ?
O9Q Gd7 O5 76.5(4) . . ?
O9Q Gd7 O17 125.4(4) . . ?
O9Q Gd7 O6Q 138.1(4) . . ?
O9Q Gd7 O8Q 142.8(4) . . ?
O9Q Gd7 O11Q 68.9(4) . . ?
O9Q Gd7 O10Q 72.2(4) . . ?
O5 Gd7 Gd9 114.5(3) . . ?
O5 Gd7 Gd4 99.9(3) . . ?
O5 Gd7 Gd5 43.4(3) . . ?
O5 Gd7 Br1 119.0(3) . . ?
O17 Gd7 Gd9 43.4(3) . . ?
O17 Gd7 Gd4 116.1(3) . . ?
O17 Gd7 Gd5 116.4(3) . . ?
O17 Gd7 Br1 121.8(3) . . ?
O17 Gd7 O5Q 144.2(4) . . ?
O17 Gd7 O5 119.1(4) . . ?
O17 Gd7 O8Q 76.3(4) . . ?
O17 Gd7 O10Q 66.5(4) . . ?
O6Q Gd7 Gd9 112.3(3) . . ?
O6Q Gd7 Gd4 37.5(3) . . ?
O6Q Gd7 Gd5 81.4(3) . . ?
O6Q Gd7 Br1 69.0(3) . . ?
O6Q Gd7 O5Q 72.3(4) . . ?
O6Q Gd7 O5 124.8(4) . . ?
O6Q Gd7 O17 78.9(4) . . ?
O6Q Gd7 O8Q 69.5(4) . . ?
O6Q Gd7 O11Q 145.6(4) . . ?
O6Q Gd7 O10Q 93.0(4) . . ?
O8Q Gd7 Gd9 113.3(3) . . ?
O8Q Gd7 Gd4 76.3(3) . . ?
O8Q Gd7 Gd5 40.1(3) . . ?
O8Q Gd7 Br1 129.1(3) . . ?
O8Q Gd7 O5 66.2(4) . . ?
O11Q Gd7 Gd9 39.6(3) . . ?
O11Q Gd7 Gd4 174.9(3) . . ?
O11Q Gd7 Gd5 113.0(3) . . ?
O11Q Gd7 Br1 130.0(3) . . ?
O11Q Gd7 O5Q 138.5(4) . . ?
O11Q Gd7 O5 75.0(4) . . ?
O11Q Gd7 O17 66.7(4) . . ?
O11Q Gd7 O8Q 100.7(4) . . ?
O11Q Gd7 O10Q 74.1(4) . . ?
O10Q Gd7 Gd9 40.8(3) . . ?
O10Q Gd7 Gd4 110.8(3) . . ?
O10Q Gd7 Gd5 172.8(3) . . ?
O10Q Gd7 Br1 68.3(3) . . ?
O10Q Gd7 O5Q 134.6(4) . . ?
O10Q Gd7 O5 142.1(4) . . ?
O10Q Gd7 O8Q 141.4(4) . . ?
Gd4 Gd5 Gd6 57.04(2) . . ?
Gd7 Gd5 Gd6 62.90(2) . . ?
Gd7 Gd5 Gd4 61.46(2) . . ?
O7Q Gd5 Gd6 34.5(3) . . ?
O7Q Gd5 Gd4 35.3(3) . . ?
O7Q Gd5 Gd7 78.9(3) . . ?
O7Q Gd5 O5 122.9(4) . . ?
O7Q Gd5 O4 75.4(4) . . ?
O7Q Gd5 N7 140.1(5) . . ?
O7Q Gd5 N8 145.2(6) . . ?
O5Q Gd5 Gd6 78.4(3) . . ?
O5Q Gd5 Gd4 35.6(3) . . ?
O5Q Gd5 Gd7 41.5(3) . . ?
O5Q Gd5 O7Q 69.4(4) . . ?
O5Q Gd5 O5 67.1(4) . . ?
O5Q Gd5 O8Q 77.5(4) . . ?
O5Q Gd5 O4 92.1(4) . . ?
O5Q Gd5 N7 131.2(5) . . ?
O5Q Gd5 N8 94.3(6) . . ?
O23 Gd5 Gd6 73.5(3) . . ?
O23 Gd5 Gd4 113.8(3) . . ?
O23 Gd5 Gd7 129.6(3) . . ?
O23 Gd5 O7Q 79.1(4) . . ?
O23 Gd5 O5Q 148.3(4) . . ?
O23 Gd5 O5 132.6(5) . . ?
O23 Gd5 O8Q 87.8(4) . . ?
O23 Gd5 O4 83.1(4) . . ?
O23 Gd5 N7 73.1(5) . . ?
O23 Gd5 N8 114.4(6) . . ?
O5 Gd5 Gd6 101.0(3) . . ?
O5 Gd5 Gd4 99.8(3) . . ?
O5 Gd5 Gd7 44.0(3) . . ?
O5 Gd5 N7 64.1(5) . . ?
O5 Gd5 N8 73.0(5) . . ?
O8Q Gd5 Gd6 35.6(3) . . ?
O8Q Gd5 Gd4 76.7(3) . . ?
O8Q Gd5 Gd7 41.8(3) . . ?
O8Q Gd5 O7Q 68.2(4) . . ?
O8Q Gd5 O5 67.8(4) . . ?
O8Q Gd5 O4 143.5(4) . . ?
O8Q Gd5 N7 82.5(5) . . ?
O8Q Gd5 N8 140.1(5) . . ?
O4 Gd5 Gd6 108.3(3) . . ?
O4 Gd5 Gd4 75.0(3) . . ?
O4 Gd5 Gd7 132.9(3) . . ?
O4 Gd5 O5 139.7(4) . . ?
O4 Gd5 N7 127.4(5) . . ?
O4 Gd5 N8 74.7(6) . . ?
N7 Gd5 Gd6 108.6(4) . . ?
N7 Gd5 Gd4 157.6(4) . . ?
N7 Gd5 Gd7 97.3(4) . . ?
N8 Gd5 Gd6 172.1(5) . . ?
N8 Gd5 Gd4 118.1(6) . . ?
N8 Gd5 Gd7 109.5(5) . . ?
N8 Gd5 N7 73.9(7) . . ?
Gd4 Gd2 Gd1 59.96(2) . . ?
Gd4 Gd2 Gd3 60.82(2) . . ?
Gd1 Gd2 Gd3 55.26(2) . . ?
O3Q Gd2 Gd4 79.9(3) . . ?
O3Q Gd2 Gd1 37.3(3) . . ?
O3Q Gd2 Gd3 34.4(3) . . ?
O3Q Gd2 O1Q 70.0(4) . . ?
O3Q Gd2 O3 122.3(4) . . ?
O3Q Gd2 O2 73.2(4) . . ?
O3Q Gd2 O21 83.1(5) . . ?
O3Q Gd2 O1W 102.2(7) . . ?
O3Q Gd2 N4 146.7(5) . . ?
O3Q Gd2 N5 139.5(5) . . ?
O1Q Gd2 Gd4 40.2(3) . . ?
O1Q Gd2 Gd1 34.1(3) . . ?
O1Q Gd2 Gd3 75.0(3) . . ?
O1Q Gd2 O3 64.3(4) . . ?
O1Q Gd2 O2 87.4(5) . . ?
O1Q Gd2 O21 139.4(5) . . ?
O1Q Gd2 O1W 151.0(6) . . ?
O1Q Gd2 N4 126.1(5) . . ?
O1Q Gd2 N5 87.7(5) . . ?
O3 Gd2 Gd4 42.4(3) . . ?
O3 Gd2 Gd1 96.1(3) . . ?
O3 Gd2 Gd3 98.9(3) . . ?
O4Q Gd2 Gd4 38.3(3) . . ?
O4Q Gd2 Gd1 73.4(3) . . ?
O4Q Gd2 Gd3 35.5(3) . . ?
O4Q Gd2 O3Q 68.3(4) . . ?
O4Q Gd2 O1Q 72.5(4) . . ?
O4Q Gd2 O3 65.7(4) . . ?
O4Q Gd2 O2 140.8(5) . . ?
O4Q Gd2 O21 69.4(6) . . ?
O4Q Gd2 O1W 132.0(6) . . ?
O4Q Gd2 N4 87.9(5) . . ?
O4Q Gd2 N5 137.5(5) . . ?
O2 Gd2 Gd4 127.0(4) . . ?
O2 Gd2 Gd1 71.3(4) . . ?
O2 Gd2 Gd3 107.4(4) . . ?
O2 Gd2 O3 134.5(5) . . ?
O2 Gd2 O21 113.9(7) . . ?
O2 Gd2 N4 130.4(5) . . ?
O2 Gd2 N5 72.3(6) . . ?
O21 Gd2 Gd4 106.9(5) . . ?
O21 Gd2 Gd1 118.3(4) . . ?
O21 Gd2 Gd3 66.0(4) . . ?
O21 Gd2 O3 110.5(6) . . ?
O1W Gd2 Gd4 168.7(5) . . ?
O1W Gd2 Gd1 127.7(6) . . ?
O1W Gd2 Gd3 114.9(6) . . ?
O1W Gd2 O3 134.5(7) . . ?
O1W Gd2 O2 63.8(7) . . ?
O1W Gd2 O21 62.7(7) . . ?
O1W Gd2 N4 76.0(7) . . ?
O1W Gd2 N5 81.0(8) . . ?
N4 Gd2 Gd4 96.1(4) . . ?
N4 Gd2 Gd1 156.0(4) . . ?
N4 Gd2 Gd3 115.5(4) . . ?
N4 Gd2 O3 61.9(5) . . ?
N4 Gd2 O21 66.3(6) . . ?
N5 Gd2 Gd4 104.9(4) . . ?
N5 Gd2 Gd1 110.1(4) . . ?
N5 Gd2 Gd3 162.7(4) . . ?
N5 Gd2 O3 71.8(5) . . ?
N5 Gd2 O21 130.6(6) . . ?
N5 Gd2 N4 73.7(6) . . ?
Gd10 Gd12 Gd13 61.27(2) . . ?
Gd10 Gd12 Gd11 61.80(3) . . ?
Gd13 Gd12 Gd11 55.70(2) . . ?
O15Q Gd12 Gd10 41.4(3) . . ?
O15Q Gd12 Gd13 74.4(3) . . ?
O15Q Gd12 Gd11 33.7(3) . . ?
O15Q Gd12 O16Q 67.0(4) . . ?
O15Q Gd12 O15 66.9(5) . . ?
O15Q Gd12 O14 141.4(5) . . ?
O15Q Gd12 N23 137.2(6) . . ?
O15Q Gd12 N22 84.7(6) . . ?
O16Q Gd12 Gd10 79.8(3) . . ?
O16Q Gd12 Gd13 35.6(3) . . ?
O16Q Gd12 Gd11 34.7(3) . . ?
O16Q Gd12 O15 121.6(4) . . ?
O16Q Gd12 O14 74.5(4) . . ?
O16Q Gd12 N23 143.1(6) . . ?
O16Q Gd12 N22 141.9(7) . . ?
O15 Gd12 Gd10 41.8(3) . . ?
O15 Gd12 Gd13 98.0(3) . . ?
O15 Gd12 Gd11 98.2(3) . . ?
O15 Gd12 N23 70.2(6) . . ?
O15 Gd12 N22 63.1(6) . . ?
O14Q Gd12 Gd10 40.6(3) . . ?
O14Q Gd12 Gd13 35.2(3) . . ?
O14Q Gd12 Gd11 76.0(3) . . ?
O14Q Gd12 O15Q 75.1(4) . . ?
O14Q Gd12 O16Q 69.3(4) . . ?
O14Q Gd12 O15 65.7(4) . . ?
O14Q Gd12 O14 90.0(4) . . ?
O14Q Gd12 N23 88.8(7) . . ?
O14Q Gd12 N22 128.8(5) . . ?
O14 Gd12 Gd10 130.1(3) . . ?
O14 Gd12 Gd13 73.3(3) . . ?
O14 Gd12 Gd11 108.5(3) . . ?
O14 Gd12 O15 138.4(5) . . ?
O14 Gd12 N23 76.3(6) . . ?
O14 Gd12 N22 130.1(6) . . ?
O28 Gd12 Gd10 122.5(5) . . ?
O28 Gd12 Gd13 113.6(4) . . ?
O28 Gd12 Gd11 70.1(5) . . ?
O28 Gd12 O15Q 81.1(6) . . ?
O28 Gd12 O16Q 77.9(5) . . ?
O28 Gd12 O15 126.7(6) . . ?
O28 Gd12 O14Q 145.0(6) . . ?
O28 Gd12 O14 92.8(6) . . ?
O28 Gd12 N23 125.7(8) . . ?
O28 Gd12 N22 72.8(7) . . ?
N23 Gd12 Gd10 103.1(6) . . ?
N23 Gd12 Gd13 113.5(6) . . ?
N23 Gd12 Gd11 163.9(6) . . ?
N22 Gd12 Gd10 95.8(5) . . ?
N22 Gd12 Gd13 156.5(5) . . ?
N22 Gd12 Gd11 110.5(6) . . ?
N22 Gd12 N23 74.9(8) . . ?
Gd4 Gd3 Gd2 56.95(2) . . ?
Gd1 Gd3 Gd4 61.07(2) . . ?
Gd1 Gd3 Gd2 62.33(2) . . ?
O3Q Gd3 Gd4 77.0(3) . . ?
O3Q Gd3 Gd1 42.5(3) . . ?
O3Q Gd3 Gd2 35.1(3) . . ?
O3Q Gd3 O11 68.6(4) . . ?
O3Q Gd3 O20 141.1(4) . . ?
O3Q Gd3 O4Q 68.6(4) . . ?
O3Q Gd3 N16 83.1(5) . . ?
O3Q Gd3 N17 141.6(5) . . ?
O2Q Gd3 Gd4 34.8(3) . . ?
O2Q Gd3 Gd1 41.2(3) . . ?
O2Q Gd3 Gd2 77.5(3) . . ?
O2Q Gd3 O3Q 77.8(4) . . ?
O2Q Gd3 O11 67.0(4) . . ?
O2Q Gd3 O20 92.2(4) . . ?
O2Q Gd3 O4Q 68.8(4) . . ?
O2Q Gd3 N16 130.4(4) . . ?
O2Q Gd3 N17 95.1(6) . . ?
O11 Gd3 Gd4 99.3(3) . . ?
O11 Gd3 Gd1 44.1(3) . . ?
O11 Gd3 Gd2 100.9(3) . . ?
O11 Gd3 N16 63.4(5) . . ?
O11 Gd3 N17 73.8(5) . . ?
O20 Gd3 Gd4 74.0(3) . . ?
O20 Gd3 Gd1 132.4(3) . . ?
O20 Gd3 Gd2 106.1(3) . . ?
O20 Gd3 O11 141.3(4) . . ?
O20 Gd3 O4Q 72.7(4) . . ?
O20 Gd3 N16 128.4(5) . . ?
O20 Gd3 N17 76.1(5) . . ?
O22 Gd3 Gd4 114.7(4) . . ?
O22 Gd3 Gd1 128.6(3) . . ?
O22 Gd3 Gd2 73.6(4) . . ?
O22 Gd3 O3Q 86.2(4) . . ?
O22 Gd3 O2Q 148.0(5) . . ?
O22 Gd3 O11 131.7(4) . . ?
O22 Gd3 O20 83.0(5) . . ?
O22 Gd3 O4Q 79.7(5) . . ?
O22 Gd3 N16 73.6(5) . . ?
O22 Gd3 N17 114.1(6) . . ?
O4Q Gd3 Gd4 35.4(3) . . ?
O4Q Gd3 Gd1 79.0(3) . . ?
O4Q Gd3 Gd2 35.0(3) . . ?
O4Q Gd3 O11 123.1(4) . . ?
O4Q Gd3 N16 142.1(5) . . ?
O4Q Gd3 N17 144.0(5) . . ?
N16 Gd3 Gd4 157.6(4) . . ?
N16 Gd3 Gd1 97.2(4) . . ?
N16 Gd3 Gd2 110.1(4) . . ?
N17 Gd3 Gd4 117.7(5) . . ?
N17 Gd3 Gd1 110.6(5) . . ?
N17 Gd3 Gd2 172.3(5) . . ?
N17 Gd3 N16 72.9(6) . . ?
Gd1 Gd14 Gd13 60.02(2) . . ?
Gd1 Gd14 Gd15 60.51(2) . . ?
Gd15 Gd14 Gd13 55.00(2) . . ?
O20Q Gd14 Gd13 73.9(3) . . ?
O20Q Gd14 Gd1 39.8(3) . . ?
O20Q Gd14 Gd15 34.5(3) . . ?
O20Q Gd14 O19Q 67.8(4) . . ?
O20Q Gd14 O6W 137.8(4) . . ?
O20Q Gd14 O17Q 73.6(4) . . ?
O20Q Gd14 O1 64.2(4) . . ?
O20Q Gd14 O29 73.4(4) . . ?
O20Q Gd14 O10 141.7(4) . . ?
O20Q Gd14 N1 86.4(5) . . ?
O20Q Gd14 N2 134.9(5) . . ?
O19Q Gd14 Gd13 36.1(3) . . ?
O19Q Gd14 Gd1 79.2(3) . . ?
O19Q Gd14 Gd15 34.7(3) . . ?
O19Q Gd14 O6W 111.1(5) . . ?
O19Q Gd14 O17Q 68.9(4) . . ?
O19Q Gd14 O1 119.6(4) . . ?
O19Q Gd14 O29 79.7(4) . . ?
O19Q Gd14 O10 75.3(4) . . ?
O19Q Gd14 N1 145.5(5) . . ?
O19Q Gd14 N2 141.4(6) . . ?
O6W Gd14 Gd13 131.5(4) . . ?
O6W Gd14 Gd1 168.4(4) . . ?
O6W Gd14 Gd15 125.1(3) . . ?
O6W Gd14 O1 128.9(5) . . ?
O6W Gd14 O29 65.3(5) . . ?
O6W Gd14 N1 72.6(5) . . ?
O6W Gd14 N2 73.8(5) . . ?
O17Q Gd14 Gd13 34.2(3) . . ?
O17Q Gd14 Gd1 40.0(3) . . ?
O17Q Gd14 Gd15 74.5(3) . . ?
O17Q Gd14 O6W 147.6(4) . . ?
O17Q Gd14 O1 64.2(4) . . ?
O17Q Gd14 O29 140.9(4) . . ?
O17Q Gd14 N1 126.8(4) . . ?
O17Q Gd14 N2 87.0(5) . . ?
O1 Gd14 Gd13 95.5(3) . . ?
O1 Gd14 Gd1 40.4(3) . . ?
O1 Gd14 Gd15 95.9(3) . . ?
O1 Gd14 N1 62.7(5) . . ?
O1 Gd14 N2 70.7(5) . . ?
O29 Gd14 Gd13 115.0(3) . . ?
O29 Gd14 Gd1 113.1(3) . . ?
O29 Gd14 Gd15 66.5(3) . . ?
O29 Gd14 O1 117.2(5) . . ?
O29 Gd14 N1 70.9(5) . . ?
O29 Gd14 N2 131.6(6) . . ?
O10 Gd14 Gd13 70.2(3) . . ?
O10 Gd14 Gd1 123.7(3) . . ?
O10 Gd14 Gd15 110.0(4) . . ?
O10 Gd14 O6W 65.8(5) . . ?
O10 Gd14 O17Q 83.9(4) . . ?
O10 Gd14 O1 131.7(5) . . ?
O10 Gd14 O29 110.4(5) . . ?
O10 Gd14 N1 131.6(5) . . ?
O10 Gd14 N2 72.4(6) . . ?
N1 Gd14 Gd13 155.8(3) . . ?
N1 Gd14 Gd1 95.9(3) . . ?
N1 Gd14 Gd15 113.8(4) . . ?
N1 Gd14 N2 73.1(7) . . ?
N2 Gd14 Gd13 111.1(5) . . ?
N2 Gd14 Gd1 101.7(4) . . ?
N2 Gd14 Gd15 160.8(4) . . ?
Gd10 Gd8 Gd9 61.95(2) . . ?
Gd10 Gd8 Gd7 60.71(2) . . ?
Gd7 Gd8 Gd9 55.96(2) . . ?
O9Q Gd8 Gd10 40.4(3) . . ?
O9Q Gd8 Gd9 76.2(3) . . ?
O9Q Gd8 Gd7 34.8(3) . . ?
O9Q Gd8 O7 65.3(4) . . ?
O9Q Gd8 O12Q 75.0(4) . . ?
O9Q Gd8 O11Q 69.3(4) . . ?
O9Q Gd8 O6 91.3(4) . . ?
O9Q Gd8 O25 145.1(5) . . ?
O9Q Gd8 O3W 143.9(6) . . ?
O9Q Gd8 N10 127.2(5) . . ?
O9Q Gd8 N11 84.4(7) . . ?
O7 Gd8 Gd10 41.8(3) . . ?
O7 Gd8 Gd9 98.4(3) . . ?
O7 Gd8 Gd7 97.3(3) . . ?
O7 Gd8 O3W 117.0(8) . . ?
O7 Gd8 N10 61.8(5) . . ?
O7 Gd8 N11 70.3(7) . . ?
O12Q Gd8 Gd10 40.6(3) . . ?
O12Q Gd8 Gd9 35.3(3) . . ?
O12Q Gd8 Gd7 75.1(3) . . ?
O12Q Gd8 O7 65.6(4) . . ?
O12Q Gd8 O11Q 67.8(4) . . ?
O12Q Gd8 O6 139.9(5) . . ?
O12Q Gd8 O3W 140.6(6) . . ?
O12Q Gd8 N10 83.8(5) . . ?
O12Q Gd8 N11 135.9(7) . . ?
O11Q Gd8 Gd10 79.2(3) . . ?
O11Q Gd8 Gd9 34.1(3) . . ?
O11Q Gd8 Gd7 36.0(3) . . ?
O11Q Gd8 O7 121.0(4) . . ?
O11Q Gd8 O6 72.1(5) . . ?
O11Q Gd8 O3W 122.0(9) . . ?
O11Q Gd8 N10 142.8(6) . . ?
O11Q Gd8 N11 138.9(7) . . ?
O6 Gd8 Gd10 130.7(3) . . ?
O6 Gd8 Gd9 105.2(3) . . ?
O6 Gd8 Gd7 72.7(3) . . ?
O6 Gd8 O7 141.6(5) . . ?
O6 Gd8 O3W 64.7(8) . . ?
O6 Gd8 N10 131.6(5) . . ?
O6 Gd8 N11 77.8(7) . . ?
O25 Gd8 Gd10 122.8(5) . . ?
O25 Gd8 Gd9 70.0(4) . . ?
O25 Gd8 Gd7 113.9(4) . . ?
O25 Gd8 O7 127.5(6) . . ?
O25 Gd8 O12Q 82.2(5) . . ?
O25 Gd8 O11Q 77.8(5) . . ?
O25 Gd8 O6 89.4(6) . . ?
O25 Gd8 O3W 65.3(7) . . ?
O25 Gd8 N10 74.9(6) . . ?
O25 Gd8 N11 129.6(7) . . ?
O3W Gd8 Gd10 158.8(8) . . ?
O3W Gd8 Gd9 133.9(7) . . ?
O3W Gd8 Gd7 137.4(7) . . ?
N10 Gd8 Gd10 94.9(4) . . ?
N10 Gd8 Gd9 111.3(4) . . ?
N10 Gd8 Gd7 155.4(4) . . ?
N10 Gd8 O3W 67.2(9) . . ?
N11 Gd8 Gd10 101.1(6) . . ?
N11 Gd8 Gd9 160.4(6) . . ?
N11 Gd8 Gd7 108.3(6) . . ?
N11 Gd8 O3W 65.1(9) . . ?
N11 Gd8 N10 78.2(8) . . ?
Gd10 Gd11 Gd12 55.15(2) . . ?
Gd13 Gd11 Gd10 60.85(2) . . ?
Gd13 Gd11 Gd12 61.20(3) . . ?
O15Q Gd11 Gd10 36.0(3) . . ?
O15Q Gd11 Gd13 79.4(3) . . ?
O15Q Gd11 Gd12 34.0(3) . . ?
O15Q Gd11 O16Q 67.4(4) . . ?
O15Q Gd11 O9 120.0(4) . . ?
O15Q Gd11 O8 74.1(5) . . ?
O15Q Gd11 O27 77.6(5) . . ?
O15Q Gd11 O5W 117.0(6) . . ?
O15Q Gd11 N14 140.1(7) . . ?
O15Q Gd11 N13 145.2(7) . . ?
O16Q Gd11 Gd10 74.2(3) . . ?
O16Q Gd11 Gd13 39.9(3) . . ?
O16Q Gd11 Gd12 34.8(3) . . ?
O16Q Gd11 O9 64.0(4) . . ?
O16Q Gd11 O8 141.1(4) . . ?
O16Q Gd11 O5W 141.1(6) . . ?
O16Q Gd11 N14 135.0(6) . . ?
O16Q Gd11 N13 86.4(6) . . ?
O13Q Gd11 Gd10 33.1(3) . . ?
O13Q Gd11 Gd13 40.9(3) . . ?
O13Q Gd11 Gd12 73.9(3) . . ?
O13Q Gd11 O15Q 67.6(5) . . ?
O13Q Gd11 O16Q 73.6(4) . . ?
O13Q Gd11 O9 66.7(4) . . ?
O13Q Gd11 O8 87.1(5) . . ?
O13Q Gd11 O27 141.9(5) . . ?
O13Q Gd11 O5W 145.2(6) . . ?
O13Q Gd11 N14 86.4(7) . . ?
O13Q Gd11 N13 127.9(6) . . ?
O9 Gd11 Gd10 96.9(3) . . ?
O9 Gd11 Gd13 40.6(3) . . ?
O9 Gd11 Gd12 96.4(3) . . ?
O9 Gd11 O5W 122.8(6) . . ?
O9 Gd11 N13 61.4(6) . . ?
O8 Gd11 Gd10 71.5(3) . . ?
O8 Gd11 Gd13 127.7(3) . . ?
O8 Gd11 Gd12 107.8(4) . . ?
O8 Gd11 O9 137.8(5) . . ?
O8 Gd11 O5W 63.6(6) . . ?
O8 Gd11 N14 74.9(7) . . ?
O8 Gd11 N13 131.0(6) . . ?
O27 Gd11 Gd10 113.6(4) . . ?
O27 Gd11 Gd13 119.1(4) . . ?
O27 Gd11 Gd12 68.6(4) . . ?
O27 Gd11 O16Q 79.2(5) . . ?
O27 Gd11 O9 123.2(5) . . ?
O27 Gd11 O8 98.1(5) . . ?
O27 Gd11 O5W 65.4(7) . . ?
O27 Gd11 N14 131.4(7) . . ?
O27 Gd11 N13 75.2(7) . . ?
O5W Gd11 Gd10 134.0(5) . . ?
O5W Gd11 Gd13 163.4(5) . . ?
O5W Gd11 Gd12 130.9(5) . . ?
N14 Gd11 Gd10 109.3(7) . . ?
N14 Gd11 Gd13 100.8(5) . . ?
N14 Gd11 Gd12 159.8(6) . . ?
N14 Gd11 O9 71.1(6) . . ?
N14 Gd11 O5W 68.8(8) . . ?
N14 Gd11 N13 74.7(9) . . ?
N13 Gd11 Gd10 156.0(5) . . ?
N13 Gd11 Gd13 95.2(5) . . ?
N13 Gd11 Gd12 113.9(6) . . ?
N13 Gd11 O5W 69.9(7) . . ?
Gd10 Br1 Gd1 144.14(6) . . ?
Gd4 Br1 Gd10 143.87(6) . . ?
Gd4 Br1 Gd13 143.79(6) . . ?
Gd4 Br1 Gd1 71.99(4) . . ?
Gd4 Br1 Gd7 72.43(4) . . ?
Gd13 Br1 Gd10 72.34(4) . . ?
Gd13 Br1 Gd1 71.80(4) . . ?
Gd13 Br1 Gd7 143.77(6) . . ?
Gd7 Br1 Gd10 71.44(4) . . ?
Gd7 Br1 Gd1 144.40(6) . . ?
Gd6 O7Q Gd5 110.6(5) . . ?
Gd6 O7Q H7Q 111.2 . . ?
Gd4 O7Q Gd6 103.6(4) . . ?
Gd4 O7Q Gd5 108.8(5) . . ?
Gd4 O7Q H7Q 111.2 . . ?
Gd5 O7Q H7Q 111.2 . . ?
Gd4 O5Q Gd7 105.2(4) . . ?
Gd4 O5Q H5Q 113.8 . . ?
Gd7 O5Q H5Q 113.8 . . ?
Gd5 O5Q Gd4 109.7(5) . . ?
Gd5 O5Q Gd7 99.3(4) . . ?
Gd5 O5Q H5Q 113.8 . . ?
Gd10 O9Q H9Q 112.9 . . ?
Gd7 O9Q Gd10 105.9(5) . . ?
Gd7 O9Q H9Q 112.9 . . ?
Gd8 O9Q Gd10 100.5(4) . . ?
Gd8 O9Q Gd7 110.8(5) . . ?
Gd8 O9Q H9Q 112.9 . . ?
C67 O23 Gd5 131.4(12) . . ?
Gd1 O3Q H3Q 113.7 . . ?
Gd2 O3Q Gd1 106.6(5) . . ?
Gd2 O3Q H3Q 113.7 . . ?
Gd3 O3Q Gd1 97.4(4) . . ?
Gd3 O3Q Gd2 110.5(5) . . ?
Gd3 O3Q H3Q 113.7 . . ?
Gd4 O2Q Gd1 105.8(4) . . ?
Gd4 O2Q H2Q 113.4 . . ?
Gd1 O2Q H2Q 113.4 . . ?
Gd3 O2Q Gd4 110.6(4) . . ?
Gd3 O2Q Gd1 99.2(4) . . ?
Gd3 O2Q H2Q 113.4 . . ?
Gd5 O5 Gd7 92.6(4) . . ?
C13 O5 Gd7 134.9(12) . . ?
C13 O5 Gd5 122.2(12) . . ?
Gd13 O18Q H18Q 114.1 . . ?
Gd1 O18Q Gd13 105.7(4) . . ?
Gd1 O18Q H18Q 114.1 . . ?
Gd15 O18Q Gd13 98.8(4) . . ?
Gd15 O18Q Gd1 108.6(5) . . ?
Gd15 O18Q H18Q 114.1 . . ?
Gd3 O11 Gd1 92.2(4) . . ?
C31 O11 Gd1 137.7(12) . . ?
C31 O11 Gd3 122.9(12) . . ?
Gd7 O17 Gd9 96.0(4) . . ?
C49 O17 Gd9 119.2(10) . . ?
C49 O17 Gd7 141.0(11) . . ?
C49 O18 Gd6 138.5(11) . . ?
Gd1 O20Q H20Q 112.6 . . ?
Gd15 O20Q Gd1 107.0(4) . . ?
Gd15 O20Q Gd14 110.8(5) . . ?
Gd15 O20Q H20Q 112.6 . . ?
Gd14 O20Q Gd1 100.6(4) . . ?
Gd14 O20Q H20Q 112.6 . . ?
Gd4 O1Q H1Q 113.1 . . ?
Gd1 O1Q Gd4 105.9(5) . . ?
Gd1 O1Q Gd2 110.7(5) . . ?
Gd1 O1Q H1Q 113.1 . . ?
Gd2 O1Q Gd4 100.1(4) . . ?
Gd2 O1Q H1Q 113.1 . . ?
C55 O20 Gd3 132.0(11) . . ?
Gd10 O15Q H15Q 112.2 . . ?
Gd12 O15Q Gd10 98.0(5) . . ?
Gd12 O15Q H15Q 112.2 . . ?
Gd11 O15Q Gd10 109.0(5) . . ?
Gd11 O15Q Gd12 112.3(5) . . ?
Gd11 O15Q H15Q 112.2 . . ?
Gd13 O19Q H19Q 113.1 . . ?
Gd15 O19Q Gd13 97.4(4) . . ?
Gd15 O19Q Gd14 110.1(5) . . ?
Gd15 O19Q H19Q 113.1 . . ?
Gd14 O19Q Gd13 109.1(5) . . ?
Gd14 O19Q H19Q 113.1 . . ?
Gd13 O16Q Gd12 108.3(5) . . ?
Gd13 O16Q Gd11 99.8(5) . . ?
Gd13 O16Q H16Q 112.5 . . ?
Gd12 O16Q H16Q 112.5 . . ?
Gd11 O16Q Gd12 110.5(5) . . ?
Gd11 O16Q H16Q 112.5 . . ?
Gd4 O3 Gd2 93.3(4) . . ?
C7 O3 Gd4 138.7(12) . . ?
C7 O3 Gd2 120.7(13) . . ?
Gd6 O6Q H6Q 113.3 . . ?
Gd4 O6Q Gd6 99.7(4) . . ?
Gd4 O6Q H6Q 113.3 . . ?
Gd7 O6Q Gd6 110.3(4) . . ?
Gd7 O6Q Gd4 105.8(4) . . ?
Gd7 O6Q H6Q 113.3 . . ?
Gd10 O7 Gd8 95.0(4) . . ?
C19 O7 Gd10 135.8(13) . . ?
C19 O7 Gd8 125.4(12) . . ?
Gd13 O13 Gd15 94.5(4) . . ?
C37 O13 Gd13 137.4(13) . . ?
C37 O13 Gd15 124.1(12) . . ?
Gd10 O12Q Gd9 108.1(5) . . ?
Gd10 O12Q H12Q 112.8 . . ?
Gd9 O12Q H12Q 112.8 . . ?
Gd8 O12Q Gd10 99.4(5) . . ?
Gd8 O12Q Gd9 110.1(5) . . ?
Gd8 O12Q H12Q 112.8 . . ?
Gd6 O8Q Gd7 108.4(4) . . ?
Gd6 O8Q H8Q 113.2 . . ?
Gd7 O8Q H8Q 113.2 . . ?
Gd5 O8Q Gd6 109.6(4) . . ?
Gd5 O8Q Gd7 98.1(4) . . ?
Gd5 O8Q H8Q 113.2 . . ?
C61 O22 Gd3 133.5(14) . . ?
Gd10 O15 Gd12 94.9(5) . . ?
C43 O15 Gd10 136.8(14) . . ?
C43 O15 Gd12 124.3(12) . . ?
Gd14 O6W H6WA 109.5 . . ?
Gd14 O6W H6WB 109.4 . . ?
H6WA O6W H6WB 104.4 . . ?
Gd13 O17Q Gd1 106.8(5) . . ?
Gd13 O17Q Gd14 110.5(4) . . ?
Gd13 O17Q H17Q 113.2 . . ?
Gd1 O17Q Gd14 98.9(5) . . ?
Gd1 O17Q H17Q 113.2 . . ?
Gd14 O17Q H17Q 113.2 . . ?
C85 O30 Gd15 133.3(12) . . ?
Gd4 O4Q Gd2 103.0(4) . . ?
Gd4 O4Q Gd3 108.2(5) . . ?
Gd4 O4Q H4Q 111.9 . . ?
Gd2 O4Q Gd3 109.5(4) . . ?
Gd2 O4Q H4Q 111.9 . . ?
Gd3 O4Q H4Q 111.9 . . ?
Gd9 O11Q Gd7 100.4(5) . . ?
Gd9 O11Q Gd8 111.5(6) . . ?
Gd9 O11Q H11Q 112.1 . . ?
Gd7 O11Q H11Q 112.1 . . ?
Gd8 O11Q Gd7 108.0(5) . . ?
Gd8 O11Q H11Q 112.1 . . ?
Gd10 O14Q H14Q 113.3 . . ?
Gd13 O14Q Gd10 107.1(5) . . ?
Gd13 O14Q Gd12 109.6(5) . . ?
Gd13 O14Q H14Q 113.3 . . ?
Gd12 O14Q Gd10 99.2(4) . . ?
Gd12 O14Q H14Q 113.3 . . ?
Gd10 O13Q Gd13 107.8(5) . . ?
Gd10 O13Q Gd11 113.2(6) . . ?
Gd10 O13Q H13Q 111.9 . . ?
Gd13 O13Q H13Q 111.9 . . ?
Gd11 O13Q Gd13 99.7(4) . . ?
Gd11 O13Q H13Q 111.9 . . ?
Gd1 O1 Gd14 96.8(5) . . ?
C1 O1 Gd1 135.8(13) . . ?
C1 O1 Gd14 123.8(13) . . ?
Gd10 O10Q Gd9 109.9(5) . . ?
Gd10 O10Q Gd7 106.1(5) . . ?
Gd10 O10Q H10Q 113.7 . . ?
Gd9 O10Q H10Q 113.7 . . ?
Gd7 O10Q Gd9 98.7(4) . . ?
Gd7 O10Q H10Q 113.7 . . ?
C7 O4 Gd5 131.2(12) . . ?
Gd13 O9 Gd11 96.5(4) . . ?
C25 O9 Gd13 139.0(14) . . ?
C25 O9 Gd11 122.4(13) . . ?
C85 O29 Gd14 138.0(12) . . ?
C1 O2 Gd2 131.7(14) . . ?
C37 O14 Gd12 131.0(12) . . ?
C25 O10 Gd14 134.7(12) . . ?
C19 O8 Gd11 131.7(13) . . ?
C31 O12 Gd15 129.1(11) . . ?
C61 O21 Gd2 138.2(14) . . ?
C79 O28 Gd12 137.4(18) . . ?
C43 O16 Gd9 130.1(13) . . ?
C79 O27 Gd11 137.2(17) . . ?
C13 O6 Gd8 131.7(12) . . ?
C67 O24 Gd6 135.2(13) . . ?
Gd6 O2W H2WA 110.6 . . ?
Gd6 O2W H2WB 111.4 . . ?
H2WA O2W H2WB 102.7 . . ?
C73 O26 Gd9 136.7(15) . . ?
C73 O25 Gd8 134.5(15) . . ?
Gd9 O4W H4WA 114.0 . . ?
Gd9 O4W H4WB 114.0 . . ?
H4WA O4W H4WB 99.8 . . ?
Gd2 O1W H1WA 114.3 . . ?
Gd2 O1W H1WB 114.6 . . ?
H1WA O1W H1WB 98.9 . . ?
Gd8 O3W H3WA 106.6 . . ?
Gd8 O3W H3WB 106.7 . . ?
H3WA O3W H3WB 104.5 . . ?
Gd11 O5W H5WA 127.3 . . ?
Gd11 O5W H5WB 128.0 . . ?
H5WA O5W H5WB 104.8 . . ?
Gd4 O19 Gd6 93.5(4) . . ?
C55 O19 Gd6 123.2(11) . . ?
C55 O19 Gd4 135.9(11) . . ?
C71 N36 H36 122.8 . . ?
C72 N36 H36 122.8 . . ?
C72 N36 C71 114(2) . . ?
H34A N34 H34B 109.5 . . ?
H34A N34 H34C 109.5 . . ?
H34B N34 H34C 109.5 . . ?
C68 N34 H34A 109.5 . . ?
C68 N34 H34B 109.5 . . ?
C68 N34 H34C 109.5 . . ?
C89 N45 H45 124.7 . . ?
C89 N45 C90 111(2) . . ?
C90 N45 H45 124.7 . . ?
C59 N30 H30 127.7 . . ?
C59 N30 C60 104.6(19) . . ?
C60 N30 H30 127.7 . . ?
C65 N33 H33 124.8 . . ?
C66 N33 H33 124.8 . . ?
C66 N33 C65 110(4) . . ?
C18 N9 H9 125.2 . . ?
C17 N9 H9 125.2 . . ?
C17 N9 C18 110(3) . . ?
C70 N35 C72 124(2) . . ?
Gd15 N19 H19A 108.5 . . ?
Gd15 N19 H19B 108.5 . . ?
H19A N19 H19B 107.5 . . ?
C38 N19 Gd15 115.1(12) . . ?
C38 N19 H19A 108.5 . . ?
C38 N19 H19B 108.5 . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C62 N31 H31A 109.5 . . ?
C62 N31 H31B 109.5 . . ?
C62 N31 H31C 109.5 . . ?
H40A N40 H40B 109.5 . . ?
H40A N40 H40C 109.5 . . ?
H40B N40 H40C 109.5 . . ?
C80 N40 H40A 109.5 . . ?
C80 N40 H40B 109.5 . . ?
C80 N40 H40C 109.5 . . ?
C83 N42 H42 127.5 . . ?
C84 N42 H42 127.5 . . ?
C84 N42 C83 105(4) . . ?
C76 N38 C78 108(4) . . ?
Gd8 N10 H10A 108.9 . . ?
Gd8 N10 H10B 108.9 . . ?
H10A N10 H10B 107.7 . . ?
C20 N10 Gd8 113.4(13) . . ?
C20 N10 H10A 108.9 . . ?
C20 N10 H10B 108.9 . . ?
C46 N23 Gd12 127(2) . . ?
C48 N23 Gd12 119.3(18) . . ?
C48 N23 C46 113(3) . . ?
C30 N14 Gd11 123(2) . . ?
C30 N14 C28 103(3) . . ?
C28 N14 Gd11 134(2) . . ?
C90 N44 C88 102(2) . . ?
H37A N37 H37B 109.5 . . ?
H37A N37 H37C 109.5 . . ?
H37B N37 H37C 109.5 . . ?
C74 N37 H37A 109.5 . . ?
C74 N37 H37B 109.5 . . ?
C74 N37 H37C 109.5 . . ?
C22 N11 Gd8 130(2) . . ?
C24 N11 Gd8 124(2) . . ?
C24 N11 C22 106(2) . . ?
C66 N32 C64 101(4) . . ?
C77 N39 H39 124.4 . . ?
C78 N39 H39 124.4 . . ?
C78 N39 C77 111(4) . . ?
C84 N41 C82 111(4) . . ?
Gd6 N28 H28A 108.4 . . ?
Gd6 N28 H28B 108.4 . . ?
H28A N28 H28B 107.5 . . ?
C56 N28 Gd6 115.5(11) . . ?
C56 N28 H28A 108.4 . . ?
C56 N28 H28B 108.4 . . ?
C58 N29 Gd6 130.8(14) . . ?
C60 N29 Gd6 126.0(15) . . ?
C60 N29 C58 102.4(19) . . ?
C6 N3 H3 126.4 . . ?
C6 N3 C5 107(2) . . ?
C5 N3 H3 126.4 . . ?
Gd5 N7 H7A 108.7 . . ?
Gd5 N7 H7B 108.7 . . ?
H7A N7 H7B 107.6 . . ?
C14 N7 Gd5 114.1(14) . . ?
C14 N7 H7A 108.7 . . ?
C14 N7 H7B 108.7 . . ?
Gd3 N16 H16A 108.8 . . ?
Gd3 N16 H16B 108.8 . . ?
H16A N16 H16B 107.7 . . ?
C32 N16 Gd3 113.9(11) . . ?
C32 N16 H16A 108.8 . . ?
C32 N16 H16B 108.8 . . ?
Gd2 N4 H4A 108.3 . . ?
Gd2 N4 H4B 108.3 . . ?
H4A N4 H4B 107.4 . . ?
C8 N4 Gd2 115.9(12) . . ?
C8 N4 H4A 108.3 . . ?
C8 N4 H4B 108.3 . . ?
Gd14 N1 H1A 109.2 . . ?
Gd14 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C2 N1 Gd14 112.3(13) . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C52 N26 Gd9 130.1(15) . . ?
C54 N26 Gd9 123.1(16) . . ?
C54 N26 C52 107(2) . . ?
C23 N12 H12 125.6 . . ?
C24 N12 H12 125.6 . . ?
C24 N12 C23 109(3) . . ?
C34 N17 Gd3 132.6(15) . . ?
C36 N17 Gd3 120.2(17) . . ?
C36 N17 C34 106(2) . . ?
C47 N24 H24 127.1 . . ?
C47 N24 C48 106(3) . . ?
C48 N24 H24 127.1 . . ?
C53 N27 H27 125.4 . . ?
C54 N27 H27 125.4 . . ?
C54 N27 C53 109(3) . . ?
C42 N21 H21 126.8 . . ?
C42 N21 C41 106(2) . . ?
C41 N21 H21 126.8 . . ?
C18 N8 Gd5 120.9(17) . . ?
C18 N8 C16 106(2) . . ?
C16 N8 Gd5 130.4(17) . . ?
C36 N18 H18 129.6 . . ?
C36 N18 C35 101(3) . . ?
C35 N18 H18 129.6 . . ?
C42 N20 Gd15 124.3(15) . . ?
C42 N20 C40 101(2) . . ?
C40 N20 Gd15 132.1(16) . . ?
Gd12 N22 H22A 108.1 . . ?
Gd12 N22 H22B 108.1 . . ?
H22A N22 H22B 107.3 . . ?
C44 N22 Gd12 116.7(14) . . ?
C44 N22 H22A 108.1 . . ?
C44 N22 H22B 108.1 . . ?
Gd11 N13 H13A 108.0 . . ?
Gd11 N13 H13B 108.0 . . ?
H13A N13 H13B 107.3 . . ?
C26 N13 Gd11 117.0(15) . . ?
C26 N13 H13A 108.0 . . ?
C26 N13 H13B 108.0 . . ?
C10 N5 Gd2 129.3(14) . . ?
C12 N5 Gd2 124.5(15) . . ?
C12 N5 C10 103.5(19) . . ?
C12 N6 H6 127.0 . . ?
C12 N6 C11 106.0(19) . . ?
C11 N6 H6 127.0 . . ?
C6 N2 Gd14 121.4(18) . . ?
C6 N2 C4 107(2) . . ?
C4 N2 Gd14 130.2(16) . . ?
C29 N15 H15 126.0 . . ?
C30 N15 H15 126.0 . . ?
C30 N15 C29 108(3) . . ?
H43A N43 H43B 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
C86 N43 H43A 109.5 . . ?
C86 N43 H43B 109.5 . . ?
C86 N43 H43C 109.5 . . ?
Gd9 N25 H25A 108.4 . . ?
Gd9 N25 H25B 108.4 . . ?
H25A N25 H25B 107.5 . . ?
C50 N25 Gd9 115.4(12) . . ?
C50 N25 H25A 108.4 . . ?
C50 N25 H25B 108.4 . . ?
O5 C13 C14 117.8(18) . . ?
O6 C13 O5 120.0(18) . . ?
O6 C13 C14 121.9(17) . . ?
N7 C14 C13 111.0(17) . . ?
N7 C14 H14 109.7 . . ?
N7 C14 C15 109.0(19) . . ?
C13 C14 H14 109.7 . . ?
C13 C14 C15 108(2) . . ?
C15 C14 H14 109.7 . . ?
N9 C18 H18A 126.0 . . ?
N8 C18 N9 108(3) . . ?
N8 C18 H18A 126.0 . . ?
N16 C32 H32 107.8 . . ?
N16 C32 C31 108.0(16) . . ?
C33 C32 N16 112.5(19) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C31 112.8(19) . . ?
C31 C32 H32 107.8 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C32 C33 C34 114.7(17) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
N17 C34 C33 122(2) . . ?
C35 C34 N17 110(2) . . ?
C35 C34 C33 127(2) . . ?
N17 C36 N18 113(3) . . ?
N17 C36 H36A 123.5 . . ?
N18 C36 H36A 123.5 . . ?
N28 C56 H56 108.9 . . ?
N28 C56 C57 111.5(15) . . ?
N28 C56 C55 111.2(14) . . ?
C57 C56 H56 108.9 . . ?
C55 C56 H56 108.9 . . ?
C55 C56 C57 107.4(15) . . ?
N25 C50 H50 109.1 . . ?
N25 C50 C51 109.9(19) . . ?
C51 C50 H50 109.1 . . ?
C49 C50 N25 108.0(16) . . ?
C49 C50 H50 109.1 . . ?
C49 C50 C51 111.6(19) . . ?
O13 C37 C38 115.2(18) . . ?
O14 C37 O13 125.6(18) . . ?
O14 C37 C38 119.1(17) . . ?
O15 C43 C44 117.5(18) . . ?
O16 C43 O15 127.2(19) . . ?
O16 C43 C44 115.3(18) . . ?
N22 C44 C43 106.0(17) . . ?
N22 C44 H44 111.1 . . ?
C43 C44 H44 111.1 . . ?
C45 C44 N22 108(2) . . ?
C45 C44 C43 110(2) . . ?
C45 C44 H44 111.1 . . ?
C44 C45 H45A 107.8 . . ?
C44 C45 H45B 107.8 . . ?
H45A C45 H45B 107.1 . . ?
C46 C45 C44 118(2) . . ?
C46 C45 H45A 107.8 . . ?
C46 C45 H45B 107.8 . . ?
N23 C46 C45 130(3) . . ?
N23 C46 C47 101(3) . . ?
C47 C46 C45 130(3) . . ?
N24 C47 C46 112(3) . . ?
N24 C47 H47 123.8 . . ?
C46 C47 H47 123.8 . . ?
N23 C48 N24 108(3) . . ?
N23 C48 H48 126.1 . . ?
N24 C48 H48 126.1 . . ?
O9 C25 O10 123.5(18) . . ?
O9 C25 C26 119.4(19) . . ?
O10 C25 C26 117.1(17) . . ?
N5 C10 C9 126(2) . . ?
C11 C10 N5 109(2) . . ?
C11 C10 C9 125(2) . . ?
N13 C26 C25 105.8(17) . . ?
N13 C26 H26 110.1 . . ?
N13 C26 C27 110(2) . . ?
C25 C26 H26 110.1 . . ?
C27 C26 C25 110(2) . . ?
C27 C26 H26 110.1 . . ?
C26 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
C26 C27 C28 118(2) . . ?
H27A C27 H27B 107.1 . . ?
C28 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
N3 C6 H6A 123.7 . . ?
N2 C6 N3 113(3) . . ?
N2 C6 H6A 123.7 . . ?
N15 C29 H29 127.5 . . ?
C28 C29 N15 105(3) . . ?
C28 C29 H29 127.5 . . ?
N10 C20 H20 109.1 . . ?
C19 C20 N10 108.1(18) . . ?
C19 C20 H20 109.1 . . ?
C19 C20 C21 113(2) . . ?
C21 C20 N10 108(2) . . ?
C21 C20 H20 109.1 . . ?
N12 C23 H23 128.3 . . ?
C22 C23 N12 103(3) . . ?
C22 C23 H23 128.3 . . ?
N5 C12 H12A 122.5 . . ?
N6 C12 N5 115(2) . . ?
N6 C12 H12A 122.5 . . ?
O23 C67 O24 129.9(18) . . ?
O23 C67 C68 116.2(17) . . ?
O24 C67 C68 113.8(19) . . ?
N34 C68 C67 108.9(18) . . ?
N34 C68 H68 108.3 . . ?
N34 C68 C69 108.5(18) . . ?
C67 C68 H68 108.3 . . ?
C69 C68 C67 114.4(19) . . ?
C69 C68 H68 108.3 . . ?
C68 C69 H69A 108.4 . . ?
C68 C69 H69B 108.4 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 C68 115(2) . . ?
C70 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
O7 C19 C20 116.1(18) . . ?
O8 C19 O7 126.4(19) . . ?
O8 C19 C20 117.2(18) . . ?
N26 C52 C51 126(2) . . ?
C53 C52 N26 108(2) . . ?
C53 C52 C51 126(2) . . ?
N14 C30 H30A 124.0 . . ?
N15 C30 N14 112(3) . . ?
N15 C30 H30A 124.0 . . ?
N8 C16 C15 124(2) . . ?
C17 C16 N8 108(3) . . ?
C17 C16 C15 128(2) . . ?
N36 C71 H71 126.9 . . ?
N36 C71 C70 106(2) . . ?
C70 C71 H71 126.9 . . ?
O1 C1 C2 113.6(18) . . ?
O2 C1 O1 125(2) . . ?
O2 C1 C2 120.9(19) . . ?
N21 C42 N20 116(2) . . ?
N21 C42 H42A 121.9 . . ?
N20 C42 H42A 121.9 . . ?
N19 C38 C37 109.9(16) . . ?
N19 C38 H38 109.9 . . ?
N19 C38 C39 109.3(19) . . ?
C37 C38 H38 109.9 . . ?
C39 C38 C37 108(2) . . ?
C39 C38 H38 109.9 . . ?
N20 C40 C39 120(2) . . ?
C41 C40 N20 112(2) . . ?
C41 C40 C39 127(2) . . ?
N36 C72 H72 131.9 . . ?
N35 C72 N36 96(3) . . ?
N35 C72 H72 131.9 . . ?
N43 C86 H86 107.7 . . ?
N43 C86 C87 110.8(18) . . ?
N43 C86 C85 112.8(17) . . ?
C87 C86 H86 107.7 . . ?
C85 C86 H86 107.7 . . ?
C85 C86 C87 110.0(17) . . ?
N1 C2 C1 113.5(17) . . ?
N1 C2 H2 106.5 . . ?
N1 C2 C3 111.0(19) . . ?
C1 C2 H2 106.5 . . ?
C1 C2 C3 112(2) . . ?
C3 C2 H2 106.5 . . ?
N4 C8 H8 107.7 . . ?
N4 C8 C9 111.8(18) . . ?
C9 C8 H8 107.7 . . ?
C7 C8 N4 109.7(17) . . ?
C7 C8 H8 107.7 . . ?
C7 C8 C9 112.1(18) . . ?
C20 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C20 C21 C22 117(2) . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C86 C87 C88 113.3(17) . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
N18 C35 H35 125.0 . . ?
C34 C35 N18 110(2) . . ?
C34 C35 H35 125.0 . . ?
N30 C59 H59 126.5 . . ?
N30 C59 C58 107(2) . . ?
C58 C59 H59 126.5 . . ?
N44 C88 C87 126.8(18) . . ?
N44 C88 C89 113(2) . . ?
C89 C88 C87 119(2) . . ?
N45 C89 C88 103(2) . . ?
N45 C89 H89 128.3 . . ?
C88 C89 H89 128.3 . . ?
N3 C5 H5 128.5 . . ?
C4 C5 N3 103(2) . . ?
C4 C5 H5 128.5 . . ?
N45 C90 N44 110(2) . . ?
N45 C90 H90 124.9 . . ?
N44 C90 H90 124.9 . . ?
N14 C28 C27 121(3) . . ?
C29 C28 N14 112(4) . . ?
C29 C28 C27 127(3) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113(2) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C14 C15 H15A 107.4 . . ?
C14 C15 H15B 107.4 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15A 107.4 . . ?
C16 C15 H15B 107.4 . . ?
H15A C15 H15B 106.9 . . ?
O22 C61 O21 125(2) . . ?
O22 C61 C62 118(2) . . ?
O21 C61 C62 117(2) . . ?
C50 C51 H51A 108.1 . . ?
C50 C51 H51B 108.1 . . ?
C52 C51 C50 116.9(18) . . ?
C52 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
N31 C62 C61 105(2) . . ?
N31 C62 H62 110.5 . . ?
N31 C62 C63 110(2) . . ?
C61 C62 H62 110.5 . . ?
C61 C62 C63 110(2) . . ?
C63 C62 H62 110.5 . . ?
N27 C53 H53 126.8 . . ?
C52 C53 N27 106(2) . . ?
C52 C53 H53 126.8 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 114(3) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
N26 C54 N27 110(3) . . ?
N26 C54 H54 125.2 . . ?
N27 C54 H54 125.2 . . ?
N32 C64 C63 115(3) . . ?
C65 C64 N32 114(4) . . ?
C65 C64 C63 130(4) . . ?
N11 C22 C21 123(2) . . ?
C23 C22 N11 110(3) . . ?
C23 C22 C21 126(3) . . ?
C56 C57 H57A 108.3 . . ?
C56 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C58 C57 C56 115.8(15) . . ?
C58 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
N33 C65 C64 102(4) . . ?
N33 C65 H65 128.8 . . ?
C64 C65 H65 128.8 . . ?
O30 C85 C86 112.7(18) . . ?
O29 C85 O30 127.9(19) . . ?
O29 C85 C86 119.4(19) . . ?
N33 C66 N32 111(4) . . ?
N33 C66 H66 124.4 . . ?
N32 C66 H66 124.4 . . ?
O28 C79 C80 110(3) . . ?
O27 C79 O28 126(2) . . ?
O27 C79 C80 124(3) . . ?
N40 C80 H80 112.0 . . ?
C79 C80 N40 101(2) . . ?
C79 C80 H80 112.0 . . ?
C81 C80 N40 109(2) . . ?
C81 C80 C79 110(2) . . ?
C81 C80 H80 112.0 . . ?
C80 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 C80 109(3) . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
O20 C55 O19 121.9(16) . . ?
O20 C55 C56 121.3(15) . . ?
O19 C55 C56 116.6(15) . . ?
N41 C82 C81 126(3) . . ?
N41 C82 C83 102(4) . . ?
C83 C82 C81 132(3) . . ?
N42 C83 C82 113(4) . . ?
N42 C83 H83 123.7 . . ?
C82 C83 H83 123.7 . . ?
N42 C84 H84 125.7 . . ?
N41 C84 N42 109(4) . . ?
N41 C84 H84 125.7 . . ?
N6 C11 H11 127.1 . . ?
C10 C11 N6 106(2) . . ?
C10 C11 H11 127.1 . . ?
O26 C73 O25 127(2) . . ?
O26 C73 C74 116(2) . . ?
O25 C73 C74 117(2) . . ?
N29 C58 C57 125.7(18) . . ?
C59 C58 N29 109(2) . . ?
C59 C58 C57 124.9(19) . . ?
N21 C41 H41 128.1 . . ?
C40 C41 N21 104(2) . . ?
C40 C41 H41 128.1 . . ?
N37 C74 H74 106.7 . . ?
C73 C74 N37 107(2) . . ?
C73 C74 H74 106.7 . . ?
C75 C74 N37 110(3) . . ?
C75 C74 C73 119(3) . . ?
C75 C74 H74 106.7 . . ?
N30 C60 H60 121.8 . . ?
N29 C60 N30 116(2) . . ?
N29 C60 H60 121.8 . . ?
O17 C49 O18 115.3(15) . . ?
O17 C49 C50 121.4(16) . . ?
O18 C49 C50 123.2(16) . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
C74 C75 C76 114(3) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 C10 112.6(17) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O3 C7 C8 119.1(18) . . ?
O4 C7 O3 120(2) . . ?
O4 C7 C8 120.3(17) . . ?
N11 C24 H24A 124.8 . . ?
N12 C24 N11 110(3) . . ?
N12 C24 H24A 124.8 . . ?
C38 C39 C40 120(2) . . ?
C38 C39 H39A 107.3 . . ?
C38 C39 H39B 107.3 . . ?
C40 C39 H39A 107.3 . . ?
C40 C39 H39B 107.3 . . ?
H39A C39 H39B 106.9 . . ?
O11 C31 O12 121.6(17) . . ?
O11 C31 C32 118.4(18) . . ?
O12 C31 C32 119.9(16) . . ?
N2 C4 C5 110(3) . . ?
N2 C4 C3 126(2) . . ?
C5 C4 C3 124(3) . . ?
N35 C70 C69 127(2) . . ?
N35 C70 C71 98(2) . . ?
C71 C70 C69 133(2) . . ?
N9 C17 C16 108(3) . . ?
N9 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
N38 C76 C75 131(3) . . ?
N38 C76 C77 112(3) . . ?
C77 C76 C75 116(3) . . ?
N39 C77 H77 129.4 . . ?
C76 C77 N39 101(3) . . ?
C76 C77 H77 129.4 . . ?
N38 C78 H78 126.9 . . ?
N39 C78 N38 106(4) . . ?
N39 C78 H78 126.9 . . ?
O37 Cl2 O36 111.6(13) . . ?
O35 Cl2 O37 113.2(12) . . ?
O35 Cl2 O36 113.5(11) . . ?
O38 Cl2 O37 101.6(18) . . ?
O38 Cl2 O35 108.8(14) . . ?
O38 Cl2 O36 107.3(15) . . ?
O31 Cl1 O32 110.3(14) . . ?
O31 Cl1 O34 113.5(14) . . ?
O33 Cl1 O31 108.0(17) . . ?
O33 Cl1 O32 110(2) . . ?
O33 Cl1 O34 103.0(19) . . ?
O34 Cl1 O32 111.8(19) . . ?
O69 Cl11 O69 109.8(16) 2 . ?
O69 Cl11 O70 110.6(11) 2 2 ?
O69 Cl11 O70 108.5(11) . 2 ?
O69 Cl11 O70 108.5(11) 2 . ?
O69 Cl11 O70 110.6(11) . . ?
O70 Cl11 O70 108.9(19) . 2 ?
O39 Cl3 O40 108.2(16) . . ?
O42 Cl3 O40 111.0(15) . . ?
O42 Cl3 O39 108.2(16) . . ?
O42 Cl3 O41 108.9(18) . . ?
O41 Cl3 O40 108.7(16) . . ?
O41 Cl3 O39 112.0(18) . . ?
O50 Cl5 O47 104.9(19) . . ?
O50 Cl5 O49 120.4(19) . . ?
O50 Cl5 O48 114(2) . . ?
O49 Cl5 O47 105.5(19) . . ?
O49 Cl5 O48 103.3(18) . . ?
O48 Cl5 O47 107(2) . . ?
O67 Cl10 O68 115.7(19) . . ?
O66 Cl10 O67 112(2) . . ?
O66 Cl10 O68 101(3) . . ?
O65 Cl10 O67 105(2) . . ?
O65 Cl10 O66 103(2) . . ?
O65 Cl10 O68 120(2) . . ?
O43 Cl4 O44 109(2) . . ?
O43 Cl4 O45 109(2) . . ?
O46 Cl4 O43 114(2) . . ?
O46 Cl4 O44 108(2) . . ?
O46 Cl4 O45 112(2) . . ?
O45 Cl4 O44 105(2) . . ?
O72 Cl12 O73 110.0(17) . . ?
O71 Cl12 O73 108(2) . . ?
O71 Cl12 O72 114(2) . . ?
O71 Cl12 O74 110(2) . . ?
O74 Cl12 O73 106(2) . . ?
O74 Cl12 O72 108(2) . . ?
O60 Cl8 O60 120(4) 2_655 . ?
O60 Cl8 O59 107(2) 2_655 . ?
O60 Cl8 O59 107(3) . . ?
O60 Cl8 O59 107(3) 2_655 2_655 ?
O60 Cl8 O59 107(2) . 2_655 ?
O59 Cl8 O59 108(4) 2_655 . ?
O52 Cl6 O54 108(2) . . ?
O53 Cl6 O54 109(2) . . ?
O53 Cl6 O52 115(2) . . ?
O53 Cl6 O51 113(2) . . ?
O51 Cl6 O54 104(2) . . ?
O51 Cl6 O52 106(2) . . ?
O55 Cl7 O58 104.8(19) . . ?
O56 Cl7 O55 111(2) . . ?
O56 Cl7 O58 102.8(19) . . ?
O57 Cl7 O55 111.5(17) . . ?
O57 Cl7 O56 115(2) . . ?
O57 Cl7 O58 111.0(17) . . ?
O61 Cl9 O62 110.8(19) . . ?
O64 Cl9 O61 109(2) . . ?
O64 Cl9 O62 108(2) . . ?
O63 Cl9 O61 109.7(19) . . ?
O63 Cl9 O64 107(2) . . ?
O63 Cl9 O62 112(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd10 O7 C19 O8 -41(4) . . . . ?
Gd10 O7 C19 C20 144.9(18) . . . . ?
Gd10 O15 C43 O16 -39(4) . . . . ?
Gd10 O15 C43 C44 140.2(17) . . . . ?
Gd6 O18 C49 O17 20(3) . . . . ?
Gd6 O18 C49 C50 -163.1(15) . . . . ?
Gd6 O24 C67 O23 28(4) . . . . ?
Gd6 O24 C67 C68 -156.5(15) . . . . ?
Gd6 O19 C55 O20 171.6(13) . . . . ?
Gd6 O19 C55 C56 -4(2) . . . . ?
Gd6 N28 C56 C57 -81.9(15) . . . . ?
Gd6 N28 C56 C55 37.9(17) . . . . ?
Gd6 N29 C58 C59 -168.3(13) . . . . ?
Gd6 N29 C58 C57 11(3) . . . . ?
Gd6 N29 C60 N30 168.2(13) . . . . ?
Gd9 O17 C49 O18 169.2(11) . . . . ?
Gd9 O17 C49 C50 -8(2) . . . . ?
Gd9 O16 C43 O15 9(4) . . . . ?
Gd9 O16 C43 C44 -169.4(14) . . . . ?
Gd9 O26 C73 O25 26(4) . . . . ?
Gd9 O26 C73 C74 -156.8(19) . . . . ?
Gd9 N26 C52 C51 8(3) . . . . ?
Gd9 N26 C52 C53 -173.7(15) . . . . ?
Gd9 N26 C54 N27 172.4(17) . . . . ?
Gd9 N25 C50 C51 -82.3(17) . . . . ?
Gd9 N25 C50 C49 40(2) . . . . ?
Gd4 O3 C7 O4 -45(3) . . . . ?
Gd4 O3 C7 C8 141.2(16) . . . . ?
Gd4 O19 C55 O20 -47(3) . . . . ?
Gd4 O19 C55 C56 136.8(14) . . . . ?
Gd13 O13 C37 O14 -33(3) . . . . ?
Gd13 O13 C37 C38 143.0(16) . . . . ?
Gd13 O9 C25 O10 -34(3) . . . . ?
Gd13 O9 C25 C26 147.5(18) . . . . ?
Gd1 O11 C31 O12 -46(3) . . . . ?
Gd1 O11 C31 C32 136.9(17) . . . . ?
Gd1 O1 C1 O2 -43(3) . . . . ?
Gd1 O1 C1 C2 147.6(15) . . . . ?
Gd15 O13 C37 O14 176.4(15) . . . . ?
Gd15 O13 C37 C38 -8(2) . . . . ?
Gd15 O30 C85 O29 -9(3) . . . . ?
Gd15 O30 C85 C86 170.2(13) . . . . ?
Gd15 O12 C31 O11 8(3) . . . . ?
Gd15 O12 C31 C32 -174.7(14) . . . . ?
Gd15 N19 C38 C37 38(2) . . . . ?
Gd15 N19 C38 C39 -79.8(18) . . . . ?
Gd15 N20 C42 N21 161.0(18) . . . . ?
Gd15 N20 C40 C41 -164.3(17) . . . . ?
Gd15 N20 C40 C39 21(3) . . . . ?
Gd7 O5 C13 O6 -53(3) . . . . ?
Gd7 O5 C13 C14 133.8(18) . . . . ?
Gd7 O17 C49 O18 -39(3) . . . . ?
Gd7 O17 C49 C50 143.7(16) . . . . ?
Gd5 O23 C67 O24 -15(3) . . . . ?
Gd5 O23 C67 C68 169.7(13) . . . . ?
Gd5 O5 C13 O6 172.5(14) . . . . ?
Gd5 O5 C13 C14 -1(3) . . . . ?
Gd5 O4 C7 O3 14(3) . . . . ?
Gd5 O4 C7 C8 -172.0(13) . . . . ?
Gd5 N7 C14 C13 37(2) . . . . ?
Gd5 N7 C14 C15 -82(2) . . . . ?
Gd5 N8 C18 N9 164.6(18) . . . . ?
Gd5 N8 C16 C15 19(3) . . . . ?
Gd5 N8 C16 C17 -160.3(19) . . . . ?
Gd2 O3 C7 O4 174.1(12) . . . . ?
Gd2 O3 C7 C8 0(2) . . . . ?
Gd2 O2 C1 O1 22(3) . . . . ?
Gd2 O2 C1 C2 -168.5(16) . . . . ?
Gd2 O21 C61 O22 12(4) . . . . ?
Gd2 O21 C61 C62 -172(2) . . . . ?
Gd2 N4 C8 C9 -84.4(18) . . . . ?
Gd2 N4 C8 C7 40.6(19) . . . . ?
Gd2 N5 C10 C11 -162.5(17) . . . . ?
Gd2 N5 C10 C9 25(3) . . . . ?
Gd2 N5 C12 N6 160.5(19) . . . . ?
Gd12 O15 C43 O16 170.2(19) . . . . ?
Gd12 O15 C43 C44 -11(3) . . . . ?
Gd12 O14 C37 O13 2(3) . . . . ?
Gd12 O14 C37 C38 -173.6(14) . . . . ?
Gd12 O28 C79 O27 2(4) . . . . ?
Gd12 O28 C79 C80 177.3(16) . . . . ?
Gd12 N23 C46 C45 2(4) . . . . ?
Gd12 N23 C46 C47 -172.9(19) . . . . ?
Gd12 N23 C48 N24 172(2) . . . . ?
Gd12 N22 C44 C43 36(2) . . . . ?
Gd12 N22 C44 C45 -81(2) . . . . ?
Gd3 O11 C31 O12 173.1(13) . . . . ?
Gd3 O11 C31 C32 -4(2) . . . . ?
Gd3 O20 C55 O19 16(3) . . . . ?
Gd3 O20 C55 C56 -168.4(12) . . . . ?
Gd3 O22 C61 O21 -29(4) . . . . ?
Gd3 O22 C61 C62 155.2(19) . . . . ?
Gd3 N16 C32 C33 -85.6(17) . . . . ?
Gd3 N16 C32 C31 40(2) . . . . ?
Gd3 N17 C34 C33 23(3) . . . . ?
Gd3 N17 C34 C35 -169(2) . . . . ?
Gd3 N17 C36 N18 167(2) . . . . ?
Gd14 O1 C1 O2 164.1(16) . . . . ?
Gd14 O1 C1 C2 -6(2) . . . . ?
Gd14 O29 C85 O30 16(3) . . . . ?
Gd14 O29 C85 C86 -163.6(14) . . . . ?
Gd14 O10 C25 O9 18(3) . . . . ?
Gd14 O10 C25 C26 -163.1(16) . . . . ?
Gd14 N1 C2 C1 42(2) . . . . ?
Gd14 N1 C2 C3 -86.2(19) . . . . ?
Gd14 N2 C6 N3 170.3(14) . . . . ?
Gd14 N2 C4 C5 -169.9(15) . . . . ?
Gd14 N2 C4 C3 15(3) . . . . ?
Gd8 O7 C19 O8 166.7(17) . . . . ?
Gd8 O7 C19 C20 -7(3) . . . . ?
Gd8 O6 C13 O5 13(3) . . . . ?
Gd8 O6 C13 C14 -174.2(16) . . . . ?
Gd8 O25 C73 O26 -19(4) . . . . ?
Gd8 O25 C73 C74 164.4(19) . . . . ?
Gd8 N10 C20 C19 42(2) . . . . ?
Gd8 N10 C20 C21 -81(2) . . . . ?
Gd8 N11 C22 C23 -179(2) . . . . ?
Gd8 N11 C22 C21 4(4) . . . . ?
Gd8 N11 C24 N12 175(2) . . . . ?
Gd11 O9 C25 O10 167.1(16) . . . . ?
Gd11 O9 C25 C26 -12(3) . . . . ?
Gd11 O8 C19 O7 18(4) . . . . ?
Gd11 O8 C19 C20 -168.3(17) . . . . ?
Gd11 O27 C79 O28 9(4) . . . . ?
Gd11 O27 C79 C80 -165.7(17) . . . . ?
Gd11 N14 C30 N15 172.5(19) . . . . ?
Gd11 N14 C28 C27 6(4) . . . . ?
Gd11 N14 C28 C29 -174(2) . . . . ?
Gd11 N13 C26 C25 39(3) . . . . ?
Gd11 N13 C26 C27 -80(2) . . . . ?
O23 C67 C68 N34 -6(3) . . . . ?
O23 C67 C68 C69 115(2) . . . . ?
O5 C13 C14 N7 -25(3) . . . . ?
O5 C13 C14 C15 95(2) . . . . ?
O13 C37 C38 N19 -20(3) . . . . ?
O13 C37 C38 C39 99(2) . . . . ?
O22 C61 C62 N31 4(3) . . . . ?
O22 C61 C62 C63 122(3) . . . . ?
O15 C43 C44 N22 -17(3) . . . . ?
O15 C43 C44 C45 99(3) . . . . ?
O1 C1 C2 N1 -25(3) . . . . ?
O1 C1 C2 C3 102(2) . . . . ?
O9 C25 C26 N13 -18(3) . . . . ?
O9 C25 C26 C27 101(2) . . . . ?
O2 C1 C2 N1 165(2) . . . . ?
O2 C1 C2 C3 -68(3) . . . . ?
O14 C37 C38 N19 155.3(19) . . . . ?
O14 C37 C38 C39 -86(2) . . . . ?
O10 C25 C26 N13 163(2) . . . . ?
O10 C25 C26 C27 -78(3) . . . . ?
O21 C61 C62 N31 -173(2) . . . . ?
O21 C61 C62 C63 -55(4) . . . . ?
O28 C79 C80 N40 163(2) . . . . ?
O28 C79 C80 C81 -82(3) . . . . ?
O16 C43 C44 N22 162(2) . . . . ?
O16 C43 C44 C45 -82(3) . . . . ?
O27 C79 C80 N40 -21(3) . . . . ?
O27 C79 C80 C81 94(3) . . . . ?
O6 C13 C14 N7 162(2) . . . . ?
O6 C13 C14 C15 -78(3) . . . . ?
O24 C67 C68 N34 177.8(18) . . . . ?
O24 C67 C68 C69 -61(3) . . . . ?
O26 C73 C74 N37 168(2) . . . . ?
O26 C73 C74 C75 -67(3) . . . . ?
O25 C73 C74 N37 -15(3) . . . . ?
O25 C73 C74 C75 110(3) . . . . ?
N36 C71 C70 N35 6(3) . . . . ?
N36 C71 C70 C69 174(2) . . . . ?
N34 C68 C69 C70 58(3) . . . . ?
N30 C59 C58 N29 0(2) . . . . ?
N30 C59 C58 C57 -179.1(18) . . . . ?
N19 C38 C39 C40 71(3) . . . . ?
N31 C62 C63 C64 62(4) . . . . ?
N40 C80 C81 C82 -169(2) . . . . ?
N38 C76 C77 N39 9(5) . . . . ?
N10 C20 C19 O7 -23(3) . . . . ?
N10 C20 C19 O8 162(2) . . . . ?
N10 C20 C21 C22 77(3) . . . . ?
N23 C46 C47 N24 1(3) . . . . ?
N44 C88 C89 N45 5(3) . . . . ?
N37 C74 C75 C76 77(4) . . . . ?
N32 C64 C65 N33 -8(5) . . . . ?
N41 C82 C83 N42 -5(5) . . . . ?
N28 C56 C57 C58 70(2) . . . . ?
N28 C56 C55 O20 161.6(17) . . . . ?
N28 C56 C55 O19 -22(2) . . . . ?
N3 C5 C4 N2 2(3) . . . . ?
N3 C5 C4 C3 177(2) . . . . ?
N7 C14 C15 C16 68(3) . . . . ?
N16 C32 C33 C34 70(2) . . . . ?
N16 C32 C31 O11 -24(3) . . . . ?
N16 C32 C31 O12 158.6(17) . . . . ?
N4 C8 C9 C10 71(2) . . . . ?
N4 C8 C7 O3 -26(2) . . . . ?
N4 C8 C7 O4 159.7(17) . . . . ?
N1 C2 C3 C4 77(3) . . . . ?
N26 C52 C51 C50 -32(3) . . . . ?
N26 C52 C53 N27 1(3) . . . . ?
N12 C23 C22 N11 2(4) . . . . ?
N12 C23 C22 C21 178(3) . . . . ?
N17 C34 C35 N18 5(4) . . . . ?
N8 C16 C15 C14 -34(3) . . . . ?
N8 C16 C17 N9 -3(3) . . . . ?
N20 C40 C41 N21 6(3) . . . . ?
N20 C40 C39 C38 -38(3) . . . . ?
N22 C44 C45 C46 69(3) . . . . ?
N13 C26 C27 C28 71(3) . . . . ?
N5 C10 C11 N6 3(3) . . . . ?
N5 C10 C9 C8 -40(3) . . . . ?
N15 C29 C28 N14 -1(4) . . . . ?
N15 C29 C28 C27 179(3) . . . . ?
N43 C86 C87 C88 63(2) . . . . ?
N43 C86 C85 O30 -1(3) . . . . ?
N43 C86 C85 O29 178.1(18) . . . . ?
N25 C50 C51 C52 72(3) . . . . ?
N25 C50 C49 O17 -21(3) . . . . ?
N25 C50 C49 O18 162.4(18) . . . . ?
C13 C14 C15 C16 -52(3) . . . . ?
C18 N9 C17 C16 4(4) . . . . ?
C18 N8 C16 C15 -179(2) . . . . ?
C18 N8 C16 C17 2(3) . . . . ?
C32 C33 C34 N17 -36(3) . . . . ?
C32 C33 C34 C35 158(3) . . . . ?
C33 C32 C31 O11 101(2) . . . . ?
C33 C32 C31 O12 -76(3) . . . . ?
C33 C34 C35 N18 173(3) . . . . ?
C34 N17 C36 N18 -3(4) . . . . ?
C36 N17 C34 C33 -170(2) . . . . ?
C36 N17 C34 C35 -1(4) . . . . ?
C36 N18 C35 C34 -6(4) . . . . ?
C56 C57 C58 N29 -31(3) . . . . ?
C56 C57 C58 C59 147.6(19) . . . . ?
C37 C38 C39 C40 -49(3) . . . . ?
C43 C44 C45 C46 -46(3) . . . . ?
C44 C45 C46 N23 -29(4) . . . . ?
C44 C45 C46 C47 145(3) . . . . ?
C45 C46 C47 N24 -174(3) . . . . ?
C46 N23 C48 N24 -1(4) . . . . ?
C47 N24 C48 N23 2(4) . . . . ?
C48 N23 C46 C45 175(3) . . . . ?
C48 N23 C46 C47 0(3) . . . . ?
C48 N24 C47 C46 -2(4) . . . . ?
C25 C26 C27 C28 -46(3) . . . . ?
C10 N5 C12 N6 -2(3) . . . . ?
C26 C27 C28 N14 -31(4) . . . . ?
C26 C27 C28 C29 149(3) . . . . ?
C6 N3 C5 C4 -1(3) . . . . ?
C6 N2 C4 C5 -2(3) . . . . ?
C6 N2 C4 C3 -177(2) . . . . ?
C29 N15 C30 N14 6(4) . . . . ?
C20 C21 C22 N11 -34(4) . . . . ?
C20 C21 C22 C23 149(3) . . . . ?
C23 N12 C24 N11 8(4) . . . . ?
C12 N5 C10 C11 -1(3) . . . . ?
C12 N5 C10 C9 -173(2) . . . . ?
C12 N6 C11 C10 -5(3) . . . . ?
C67 C68 C69 C70 -64(3) . . . . ?
C68 C69 C70 N35 71(3) . . . . ?
C68 C69 C70 C71 -94(3) . . . . ?
C19 C20 C21 C22 -43(3) . . . . ?
C52 N26 C54 N27 -3(3) . . . . ?
C30 N14 C28 C27 -176(3) . . . . ?
C30 N14 C28 C29 4(4) . . . . ?
C30 N15 C29 C28 -2(4) . . . . ?
C16 N8 C18 N9 1(3) . . . . ?
C71 N36 C72 N35 -1(3) . . . . ?
C1 C2 C3 C4 -51(3) . . . . ?
C42 N21 C41 C40 -7(3) . . . . ?
C42 N20 C40 C41 -2(3) . . . . ?
C42 N20 C40 C39 -177(2) . . . . ?
C40 N20 C42 N21 -3(3) . . . . ?
C72 N36 C71 C70 -4(3) . . . . ?
C72 N35 C70 C69 -177(3) . . . . ?
C72 N35 C70 C71 -8(4) . . . . ?
C86 C87 C88 N44 75(3) . . . . ?
C86 C87 C88 C89 -93(2) . . . . ?
C2 C3 C4 N2 -37(3) . . . . ?
C2 C3 C4 C5 149(2) . . . . ?
C21 C20 C19 O7 97(3) . . . . ?
C21 C20 C19 O8 -78(3) . . . . ?
C87 C86 C85 O30 122.8(19) . . . . ?
C87 C86 C85 O29 -58(3) . . . . ?
C87 C88 C89 N45 174.6(19) . . . . ?
C35 N18 C36 N17 6(4) . . . . ?
C59 N30 C60 N29 2(2) . . . . ?
C88 N44 C90 N45 4(2) . . . . ?
C89 N45 C90 N44 -1(3) . . . . ?
C5 N3 C6 N2 0(3) . . . . ?
C90 N45 C89 C88 -2(3) . . . . ?
C90 N44 C88 C87 -174(2) . . . . ?
C90 N44 C88 C89 -6(2) . . . . ?
C28 N14 C30 N15 -6(3) . . . . ?
C15 C16 C17 N9 177(3) . . . . ?
C61 C62 C63 C64 -53(4) . . . . ?
C51 C50 C49 O17 100(2) . . . . ?
C51 C50 C49 O18 -77(3) . . . . ?
C51 C52 C53 N27 179(2) . . . . ?
C62 C63 C64 N32 95(4) . . . . ?
C62 C63 C64 C65 -76(6) . . . . ?
C53 N27 C54 N26 4(3) . . . . ?
C53 C52 C51 C50 150(2) . . . . ?
C63 C64 C65 N33 163(4) . . . . ?
C54 N26 C52 C51 -177(2) . . . . ?
C54 N26 C52 C53 1(3) . . . . ?
C54 N27 C53 C52 -3(3) . . . . ?
C64 N32 C66 N33 0(5) . . . . ?
C22 N11 C24 N12 -7(4) . . . . ?
C57 C56 C55 O20 -76(2) . . . . ?
C57 C56 C55 O19 99.7(19) . . . . ?
C65 N33 C66 N32 -5(6) . . . . ?
C85 C86 C87 C88 -62(2) . . . . ?
C66 N33 C65 C64 7(5) . . . . ?
C66 N32 C64 C63 -167(4) . . . . ?
C66 N32 C64 C65 5(5) . . . . ?
C79 C80 C81 C82 82(3) . . . . ?
C80 C81 C82 N41 64(5) . . . . ?
C80 C81 C82 C83 -121(5) . . . . ?
C81 C82 C83 N42 180(4) . . . . ?
C55 C56 C57 C58 -52(2) . . . . ?
C82 N41 C84 N42 -5(5) . . . . ?
C83 N42 C84 N41 2(5) . . . . ?
C84 N42 C83 C82 2(5) . . . . ?
C84 N41 C82 C81 -178(4) . . . . ?
C84 N41 C82 C83 6(5) . . . . ?
C11 N6 C12 N5 4(3) . . . . ?
C11 C10 C9 C8 149(2) . . . . ?
C73 C74 C75 C76 -47(4) . . . . ?
C58 N29 C60 N30 -2(2) . . . . ?
C41 N21 C42 N20 7(3) . . . . ?
C41 C40 C39 C38 148(3) . . . . ?
C74 C75 C76 N38 70(6) . . . . ?
C74 C75 C76 C77 -100(4) . . . . ?
C60 N30 C59 C58 -1(2) . . . . ?
C60 N29 C58 C59 1(2) . . . . ?
C60 N29 C58 C57 -179.7(18) . . . . ?
C49 C50 C51 C52 -48(3) . . . . ?
C75 C76 C77 N39 -180(3) . . . . ?
C9 C10 C11 N6 176(2) . . . . ?
C9 C8 C7 O3 99(2) . . . . ?
C9 C8 C7 O4 -76(2) . . . . ?
C7 C8 C9 C10 -53(3) . . . . ?
C24 N11 C22 C23 3(4) . . . . ?
C24 N11 C22 C21 -174(3) . . . . ?
C24 N12 C23 C22 -6(4) . . . . ?
C39 C40 C41 N21 -180(2) . . . . ?
C31 C32 C33 C34 -52(3) . . . . ?
C4 N2 C6 N3 1(3) . . . . ?
C70 N35 C72 N36 6(4) . . . . ?
C17 N9 C18 N8 -3(4) . . . . ?
C17 C16 C15 C14 146(3) . . . . ?
C76 N38 C78 N39 12(5) . . . . ?
C77 N39 C78 N38 -7(5) . . . . ?
C78 N38 C76 C75 177(4) . . . . ?
C78 N38 C76 C77 -13(5) . . . . ?
C78 N39 C77 C76 -1(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.041 0.000 266 108 ' '
2 0.500 -0.175 0.500 889 456 ' '
3 0.000 0.325 0.500 889 456 ' '
4 0.841 0.077 0.358 7 1 ' '
5 0.159 0.077 0.642 7 1 ' '
6 0.500 0.222 0.000 91 30 ' '
7 0.500 0.433 0.500 8 2 ' '
8 0.949 0.474 0.214 8 1 ' '
9 0.051 0.474 0.786 8 1 ' '
10 0.500 0.541 0.000 266 108 ' '
11 0.341 0.577 0.358 7 1 ' '
12 0.659 0.577 0.642 7 1 ' '
13 0.000 0.722 0.000 91 30 ' '
14 0.000 0.933 0.500 8 2 ' '
15 0.449 0.974 0.214 8 1 ' '
16 0.551 0.974 0.786 8 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.950(16)
2 0.050(16)
# start Validation Reply Form
_vrf_PLAT910_gdbr15_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gdi12
_database_code_depnum_ccdc_archive 'CCDC 2015732'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H120 Gd12 N24 O52, 2(I), 10(Cl O4), 18(O)'
_chemical_formula_sum            'C48 H120 Cl10 Gd12 I2 N24 O110'
_chemical_formula_weight         5288.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   21.9575(12)
_cell_length_b                   21.9575(12)
_cell_length_c                   18.8536(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9089.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.6857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72573
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8518
_reflns_number_total             9310
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Flack x determined using 3584 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9310
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+29.6702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N2-C4 = N2-C6 = N3-C6 = N3-C5 = C4-C5
 1.37 with sigma of 0.02
 Cl3-O11 = Cl3-O12 = Cl3-O9 = Cl3-O10
 1.5 with sigma of 0.02
 Cl3-O11 = Cl3-O9 = Cl3-O10 = Cl3-O12
 1.5 with sigma of 0.02
 C11-C10 = N5-C10 = N5-C12 = N6-C12 = N6-C11
 1.37 with sigma of 0.02
 Cl2-O5 = Cl2-O6 = Cl2-O7 = Cl2-O8
 1.5 with sigma of 0.02
 Cl1-O4 = Cl1-O3
 1.5 with sigma of 0.02
 N3-C4 = C5-N2
 2.2 with sigma of 0.04
 N3-N2 = C6-C5
 2.2 with sigma of 0.04
 N6-N5 = C11-C12
 2.2 with sigma of 0.04
 N6-C10 = C11-N5
 2.2 with sigma of 0.04
 O4-O3_$1 = O3-O4_$1
 2.35 with sigma of 0.04
 O3-O4 = O4_$1-O3_$1
 2.35 with sigma of 0.04
 N6-N3_$2
 3.3 with sigma of 0.04
 H3_$2-H6A
 2.3 with sigma of 0.04
 Cl3-O11 \\sim Cl3-O12 \\sim Cl3-O9 \\sim Cl3-O10
 with sigma of 0.02
 O11-O9 \\sim O12-O10 \\sim O11-O10 \\sim O12-O9 \\sim O11-O12 \\sim O9-O10
 with sigma of 0.04
 O5-O7 \\sim O6-O8 \\sim O5-O8 \\sim O6-O7 \\sim O5-O6 \\sim O7-O8
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7 \\sim Cl2-O8
 with sigma of 0.02
 Gd2-H2WA \\sim Gd2-H2WB
 with sigma of 0.02
3. Restrained planarity
 C10, N5, C12, N6, C11
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim O11 \\sim O12 \\sim O9 \\sim O10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C4 \\sim N2 \\sim C6 \\sim N3 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C10 \\sim N5 \\sim N6 \\sim C12 \\sim C11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
N4 \\sim O13 \\sim O15 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim N5 \\sim C12
\\sim N6 \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O12) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5. Rigid body (RIGU) restrains
 Cl3, O11, O12, O9, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB)
6.b Free rotating group:
 O2W(H2WA,H2WB)
6.c Rotating group:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB)
6.d Ternary CH refined with riding coordinates:
 O3Q(H3Q), O1Q(H1Q), O2Q(H2Q), O4Q(H4Q), C2(H2), C8(H8)
6.e Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B), C3(H3A,H3B), C9(H9A,H9B)
6.f Aromatic/amide H refined with riding coordinates:
 C6(H6), N3(H3), C5(H5), C12(H12), N6(H6A), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.55936(2) 0.89264(2) 0.67695(3) 0.03513(14) Uani 1 1 d . . . . .
Gd2 Gd 0.45506(3) 0.80259(3) 0.57766(3) 0.04258(15) Uani 1 1 d D . . . .
Gd3 Gd 0.43372(3) 0.80996(3) 0.77684(3) 0.04826(17) Uani 1 1 d . . . . .
I1 I 0.500000 1.000000 0.45150(8) 0.0425(3) Uani 1 4 d S T P . .
I2 I 0.500000 1.000000 0.90246(8) 0.0529(4) Uani 1 4 d S T P . .
O3Q O 0.5073(4) 0.8011(4) 0.6871(4) 0.0448(17) Uani 1 1 d . . . . .
H3Q H 0.534667 0.765035 0.693003 0.054 Uiso 1 1 calc R U . . .
O1Q O 0.4745(4) 0.9077(4) 0.7466(4) 0.0471(19) Uani 1 1 d . . . . .
H1Q H 0.482334 0.934288 0.788718 0.056 Uiso 1 1 calc R U . . .
O13 O 0.3580(4) 0.8962(4) 0.7838(4) 0.054(2) Uani 1 1 d . U . . .
O2Q O 0.4729(4) 0.9077(3) 0.6070(4) 0.0382(16) Uani 1 1 d . . . . .
H2Q H 0.480454 0.934102 0.564654 0.046 Uiso 1 1 calc R U . . .
O4Q O 0.3877(4) 0.8356(4) 0.6679(4) 0.0456(18) Uani 1 1 d . . . . .
H4Q H 0.345359 0.819556 0.662644 0.055 Uiso 1 1 calc R U . . .
O1W O 0.5127(5) 0.7120(4) 0.5573(6) 0.068(3) Uani 1 1 d . . . . .
H1WA H 0.488374 0.672561 0.544800 0.102 Uiso 1 1 d R U . . .
H1WB H 0.535517 0.694522 0.600863 0.102 Uiso 1 1 d R U . . .
O1 O 0.5648(4) 0.8371(4) 0.5701(4) 0.0450(18) Uani 1 1 d . . . . .
O2W O 0.3847(6) 0.7391(5) 0.5199(9) 0.089(4) Uani 1 1 d G . . . .
H2WA H 0.377632 0.703862 0.539321 0.133 Uiso 1 1 d DG U . . .
H2WB H 0.391335 0.730782 0.475426 0.133 Uiso 1 1 d DG U . . .
N1 N 0.4987(5) 0.8227(5) 0.4536(5) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.482319 0.794951 0.423200 0.061 Uiso 1 1 calc R U . . .
H1B H 0.485920 0.860176 0.439261 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2105(5) 0.7895(5) 0.500000 0.165(5) Uani 1 2 d DS T P . .
N4 N 0.4076(6) 0.8476(7) 0.9014(6) 0.063(3) Uani 1 1 d . U . . .
H4A H 0.404465 0.814579 0.930339 0.076 Uiso 1 1 calc R U . . .
H4B H 0.439324 0.870427 0.917376 0.076 Uiso 1 1 calc R U . . .
O5W O 0.3382(5) 0.7615(5) 0.7989(6) 0.072(3) Uani 1 1 d . . . . .
H5WA H 0.308570 0.786730 0.824157 0.108 Uiso 1 1 d R U . . .
H5WB H 0.340783 0.727420 0.831768 0.108 Uiso 1 1 d R U . . .
C3 C 0.5909(6) 0.8480(8) 0.3784(7) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.582232 0.892240 0.380026 0.072 Uiso 1 1 calc R U . . .
H3B H 0.635792 0.843380 0.378420 0.072 Uiso 1 1 calc R U . . .
O4W O 0.4561(6) 0.7159(6) 0.8287(8) 0.097(4) Uani 1 1 d . . . . .
H4WA H 0.469063 0.722141 0.871668 0.146 Uiso 1 1 d R U . . .
H4WB H 0.486813 0.699391 0.806898 0.146 Uiso 1 1 d R U . . .
C2 C 0.5671(6) 0.8203(7) 0.4462(7) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.579163 0.776336 0.446249 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3446(10) 0.9217(9) 0.9775(8) 0.084(4) Uani 1 1 d . U . . .
H9A H 0.377496 0.952610 0.977798 0.101 Uiso 1 1 calc R U . . .
H9B H 0.305330 0.943821 0.977421 0.101 Uiso 1 1 calc R U . . .
O3W O 0.4182(7) 0.7151(6) 0.6694(9) 0.101(4) Uani 1 1 d . U . . .
H3WA H 0.383688 0.700269 0.654493 0.152 Uiso 1 1 d R U . . .
H3WB H 0.450578 0.693689 0.655463 0.152 Uiso 1 1 d R U . . .
C7 C 0.3407(6) 0.9224(6) 0.8409(7) 0.053(3) Uani 1 1 d . U . . .
O3 O 0.2139(12) 0.8457(7) 0.5378(11) 0.163(9) Uani 1 1 d D U . . .
C8 C 0.3494(8) 0.8852(8) 0.9089(7) 0.066(3) Uani 1 1 d . U . . .
H8 H 0.315072 0.855249 0.910045 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3486(12) 0.8876(11) 1.0404(10) 0.121(5) Uani 1 1 d D U . . .
C4 C 0.5686(12) 0.8251(12) 0.3115(12) 0.122(6) Uani 1 1 d D U . . .
N2 N 0.5719(11) 0.7675(11) 0.2888(11) 0.133(6) Uani 1 1 d D U . . .
C6 C 0.5456(13) 0.7549(13) 0.2254(13) 0.137(6) Uani 1 1 d D U . . .
H6 H 0.546046 0.717697 0.199601 0.165 Uiso 1 1 calc R U . . .
O4 O 0.2157(13) 0.7376(8) 0.5450(14) 0.205(13) Uani 1 1 d D . . . .
N3 N 0.5196(11) 0.8064(12) 0.2083(11) 0.149(6) Uani 1 1 d D U . . .
H3 H 0.498818 0.812787 0.169147 0.179 Uiso 1 1 calc R U . . .
O2 O 0.6401(4) 0.8819(4) 0.5075(5) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5945(5) 0.8492(5) 0.5125(7) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.5296(13) 0.8502(12) 0.2615(12) 0.140(6) Uani 1 1 d D U . . .
H5 H 0.512531 0.889905 0.262960 0.168 Uiso 1 1 calc R U . . .
O15 O 0.3202(5) 0.9753(5) 0.8459(5) 0.062(2) Uani 1 1 d . U . . .
C12 C 0.3215(14) 0.8298(13) 1.1319(12) 0.157(7) Uani 1 1 d D U . . .
H12 H 0.297819 0.806534 1.164196 0.189 Uiso 1 1 calc R U . . .
N5 N 0.3026(11) 0.8556(11) 1.0715(10) 0.149(6) Uani 1 1 d D U . . .
N6 N 0.3820(12) 0.8439(12) 1.1378(11) 0.165(7) Uani 1 1 d D U . . .
H6A H 0.407379 0.829377 1.169773 0.198 Uiso 1 1 calc DR U . . .
C11 C 0.3961(13) 0.8845(13) 1.0854(11) 0.147(6) Uani 1 1 d D U . . .
H11 H 0.433019 0.906703 1.081440 0.176 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2696(3) 0.6211(3) 0.6917(3) 0.0973(16) Uani 1 1 d D U . . .
O5 O 0.3055(11) 0.6544(10) 0.6412(10) 0.172(8) Uani 1 1 d D U . . .
O6 O 0.3012(16) 0.5913(17) 0.7477(16) 0.32(2) Uani 1 1 d D U . . .
O7 O 0.2327(13) 0.5765(12) 0.6571(13) 0.214(12) Uani 1 1 d D U . . .
O8 O 0.2271(12) 0.6625(14) 0.7256(12) 0.241(14) Uani 1 1 d D U . . .
Cl3 Cl 0.4599(6) 0.7139(6) 1.0384(6) 0.198(5) Uani 1 1 d D U . . .
O11 O 0.495(2) 0.7631(17) 1.0775(19) 0.38(2) Uani 1 1 d D U . . .
O12 O 0.5030(13) 0.6967(17) 0.9782(13) 0.280(13) Uani 1 1 d D U . . .
O9 O 0.4046(13) 0.7409(19) 1.0046(16) 0.310(17) Uani 1 1 d D U . . .
O10 O 0.457(2) 0.6611(15) 1.0873(19) 0.36(2) Uani 1 1 d D U . . .
O6W O 0.3826(9) 0.6174(9) 0.500000 0.125(8) Uiso 1 2 d S . P . .
O21 O 0.2696(12) 0.7948(12) 0.6642(13) 0.175(9) Uiso 1 1 d . . . . .
O8W O 0.5955(12) 0.7104(13) 0.7030(14) 0.176(9) Uiso 1 1 d . . . . .
O9W O 0.6341(14) 0.6812(15) 0.8692(15) 0.210(12) Uiso 1 1 d . . . . .
O7W O 0.530(3) 0.631(3) 0.406(3) 0.39(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8095(7) 3_655 ?
Gd1 Gd2 3.5579(8) . ?
Gd1 Gd3 3.8017(8) . ?
Gd1 Gd3 3.5488(8) 3_655 ?
Gd1 O3Q 2.320(8) . ?
Gd1 O1Q 2.303(9) . ?
Gd1 O1Q 2.340(8) 3_655 ?
Gd1 O13 2.364(8) 3_655 ?
Gd1 O2Q 2.318(8) 3_655 ?
Gd1 O2Q 2.334(8) . ?
Gd1 O4Q 2.315(8) 3_655 ?
Gd1 O1 2.358(8) . ?
Gd2 Gd3 3.7878(9) . ?
Gd2 O3Q 2.362(8) . ?
Gd2 O2Q 2.406(8) . ?
Gd2 O4Q 2.368(8) . ?
Gd2 O1W 2.388(10) . ?
Gd2 O1 2.530(9) . ?
Gd2 O2W 2.350(11) . ?
Gd2 N1 2.566(10) . ?
Gd2 O3W 2.710(14) . ?
Gd2 O2 2.432(8) 4_465 ?
Gd3 O3Q 2.347(8) . ?
Gd3 O1Q 2.395(9) . ?
Gd3 O13 2.524(9) . ?
Gd3 O4Q 2.356(8) . ?
Gd3 N4 2.554(12) . ?
Gd3 O5W 2.388(11) . ?
Gd3 O4W 2.337(11) . ?
Gd3 O3W 2.926(16) . ?
Gd3 O15 2.396(10) 3_655 ?
O3Q H3Q 1.0000 . ?
O1Q H1Q 1.0000 . ?
O13 C7 1.277(16) . ?
O2Q H2Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O1W H1WA 1.0442 . ?
O1W H1WB 1.0357 . ?
O1 C1 1.294(15) . ?
O2W H2WA 0.8695 . ?
O2W H2WB 0.8699 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.510(16) . ?
Cl1 O3 1.426(15) . ?
Cl1 O3 1.426(15) 8_666 ?
Cl1 O4 1.425(17) . ?
Cl1 O4 1.425(17) 8_666 ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C8 1.53(2) . ?
O5W H5WA 0.9774 . ?
O5W H5WB 0.9740 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.511(19) . ?
C3 C4 1.44(2) . ?
O4W H4WA 0.8697 . ?
O4W H4WB 0.8700 . ?
C2 H2 1.0000 . ?
C2 C1 1.526(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.53(2) . ?
C9 C10 1.41(2) . ?
O3W H3WA 0.8702 . ?
O3W H3WB 0.8921 . ?
C7 C8 1.531(18) . ?
C7 O15 1.250(17) . ?
C8 H8 1.0000 . ?
C10 N5 1.36(2) . ?
C10 C11 1.35(2) . ?
C4 N2 1.34(2) . ?
C4 C5 1.39(2) . ?
N2 C6 1.36(2) . ?
C6 H6 0.9500 . ?
C6 N3 1.31(2) . ?
N3 H3 0.8800 . ?
N3 C5 1.41(2) . ?
O2 C1 1.236(15) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 N5 1.34(2) . ?
C12 N6 1.37(2) . ?
N6 H6A 0.8800 . ?
N6 C11 1.37(2) . ?
C11 H11 0.9500 . ?
Cl2 O5 1.436(14) . ?
Cl2 O6 1.424(15) . ?
Cl2 O7 1.429(15) . ?
Cl2 O8 1.451(15) . ?
Cl3 O11 1.514(15) . ?
Cl3 O12 1.525(14) . ?
Cl3 O9 1.492(14) . ?
Cl3 O10 1.483(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd1 135.410(14) . 3_655 ?
Gd2 Gd1 Gd3 61.847(16) . . ?
Gd3 Gd1 Gd1 62.096(17) 3_655 3_655 ?
Gd3 Gd1 Gd1 131.273(15) . 3_655 ?
Gd3 Gd1 Gd2 160.21(2) 3_655 . ?
Gd3 Gd1 Gd3 116.44(2) 3_655 . ?
O3Q Gd1 Gd1 165.6(2) . 3_655 ?
O3Q Gd1 Gd2 40.98(19) . . ?
O3Q Gd1 Gd3 35.7(2) . . ?
O3Q Gd1 Gd3 125.1(2) . 3_655 ?
O3Q Gd1 O1Q 140.4(3) . 3_655 ?
O3Q Gd1 O13 81.6(3) . 3_655 ?
O3Q Gd1 O2Q 76.7(3) . . ?
O3Q Gd1 O1 69.4(3) . . ?
O1Q Gd1 Gd1 94.9(2) . 3_655 ?
O1Q Gd1 Gd1 34.6(2) 3_655 3_655 ?
O1Q Gd1 Gd2 81.9(2) . . ?
O1Q Gd1 Gd2 157.0(2) 3_655 . ?
O1Q Gd1 Gd3 108.4(2) . 3_655 ?
O1Q Gd1 Gd3 108.2(2) 3_655 . ?
O1Q Gd1 Gd3 42.1(2) 3_655 3_655 ?
O1Q Gd1 Gd3 36.8(2) . . ?
O1Q Gd1 O3Q 71.3(3) . . ?
O1Q Gd1 O1Q 79.6(4) . 3_655 ?
O1Q Gd1 O13 69.0(3) 3_655 3_655 ?
O1Q Gd1 O13 83.9(3) . 3_655 ?
O1Q Gd1 O2Q 69.2(3) . . ?
O1Q Gd1 O2Q 117.8(3) . 3_655 ?
O1Q Gd1 O4Q 148.7(3) . 3_655 ?
O1Q Gd1 O1 127.1(3) . . ?
O1Q Gd1 O1 149.4(3) 3_655 . ?
O13 Gd1 Gd1 101.2(2) 3_655 3_655 ?
O13 Gd1 Gd2 122.4(2) 3_655 . ?
O13 Gd1 Gd3 45.3(2) 3_655 3_655 ?
O13 Gd1 Gd3 73.9(2) 3_655 . ?
O2Q Gd1 Gd1 35.17(18) 3_655 3_655 ?
O2Q Gd1 Gd1 95.08(19) . 3_655 ?
O2Q Gd1 Gd2 42.13(18) . . ?
O2Q Gd1 Gd2 108.92(18) 3_655 . ?
O2Q Gd1 Gd3 150.64(19) 3_655 . ?
O2Q Gd1 Gd3 81.74(19) 3_655 3_655 ?
O2Q Gd1 Gd3 157.07(19) . 3_655 ?
O2Q Gd1 Gd3 75.98(19) . . ?
O2Q Gd1 O3Q 149.3(3) 3_655 . ?
O2Q Gd1 O1Q 68.8(3) 3_655 3_655 ?
O2Q Gd1 O1Q 117.3(3) . 3_655 ?
O2Q Gd1 O13 149.6(3) . 3_655 ?
O2Q Gd1 O13 127.0(3) 3_655 3_655 ?
O2Q Gd1 O2Q 79.9(4) 3_655 . ?
O2Q Gd1 O1 68.4(3) . . ?
O2Q Gd1 O1 83.8(3) 3_655 . ?
O4Q Gd1 Gd1 76.6(2) 3_655 3_655 ?
O4Q Gd1 Gd2 125.2(2) 3_655 . ?
O4Q Gd1 Gd3 137.5(2) 3_655 . ?
O4Q Gd1 Gd3 41.0(2) 3_655 3_655 ?
O4Q Gd1 O3Q 117.2(3) 3_655 . ?
O4Q Gd1 O1Q 76.7(3) 3_655 3_655 ?
O4Q Gd1 O13 68.7(3) 3_655 3_655 ?
O4Q Gd1 O2Q 71.5(3) 3_655 3_655 ?
O4Q Gd1 O2Q 140.8(3) 3_655 . ?
O4Q Gd1 O1 82.1(3) 3_655 . ?
O1 Gd1 Gd1 118.9(2) . 3_655 ?
O1 Gd1 Gd2 45.2(2) . . ?
O1 Gd1 Gd3 102.3(2) . . ?
O1 Gd1 Gd3 122.9(2) . 3_655 ?
O1 Gd1 O13 122.7(3) . 3_655 ?
Gd1 Gd2 Gd1 62.083(18) . 4_465 ?
Gd1 Gd2 Gd3 62.242(16) . . ?
Gd3 Gd2 Gd1 55.630(15) . 4_465 ?
O3Q Gd2 Gd1 75.9(2) . 4_465 ?
O3Q Gd2 Gd1 40.11(19) . . ?
O3Q Gd2 Gd3 36.3(2) . . ?
O3Q Gd2 O2Q 74.5(3) . . ?
O3Q Gd2 O4Q 71.3(3) . . ?
O3Q Gd2 O1W 82.6(3) . . ?
O3Q Gd2 O1 65.8(3) . . ?
O3Q Gd2 N1 128.2(3) . . ?
O3Q Gd2 O3W 65.0(4) . . ?
O3Q Gd2 O2 143.5(3) . 4_465 ?
O2Q Gd2 Gd1 40.61(18) . . ?
O2Q Gd2 Gd1 35.31(18) . 4_465 ?
O2Q Gd2 Gd3 75.60(17) . . ?
O2Q Gd2 O1 64.6(3) . . ?
O2Q Gd2 N1 89.1(3) . . ?
O2Q Gd2 O3W 125.6(4) . . ?
O2Q Gd2 O2 74.7(3) . 4_465 ?
O4Q Gd2 Gd1 34.9(2) . 4_465 ?
O4Q Gd2 Gd1 81.6(2) . . ?
O4Q Gd2 Gd3 36.6(2) . . ?
O4Q Gd2 O2Q 69.1(3) . . ?
O4Q Gd2 O1W 134.5(3) . . ?
O4Q Gd2 O1 122.9(3) . . ?
O4Q Gd2 N1 146.7(3) . . ?
O4Q Gd2 O3W 64.6(4) . . ?
O4Q Gd2 O2 79.6(3) . 4_465 ?
O1W Gd2 Gd1 158.5(3) . 4_465 ?
O1W Gd2 Gd1 101.9(3) . . ?
O1W Gd2 Gd3 105.1(3) . . ?
O1W Gd2 O2Q 138.6(3) . . ?
O1W Gd2 O1 74.7(3) . . ?
O1W Gd2 N1 78.4(4) . . ?
O1W Gd2 O3W 70.7(4) . . ?
O1W Gd2 O2 133.9(3) . 4_465 ?
O1 Gd2 Gd1 97.59(17) . 4_465 ?
O1 Gd2 Gd1 41.43(18) . . ?
O1 Gd2 Gd3 99.26(19) . . ?
O1 Gd2 N1 62.7(3) . . ?
O1 Gd2 O3W 122.2(4) . . ?
O2W Gd2 Gd1 175.7(4) . . ?
O2W Gd2 Gd1 117.5(3) . 4_465 ?
O2W Gd2 Gd3 113.8(4) . . ?
O2W Gd2 O3Q 135.8(4) . . ?
O2W Gd2 O2Q 141.6(4) . . ?
O2W Gd2 O4Q 96.0(4) . . ?
O2W Gd2 O1W 77.3(4) . . ?
O2W Gd2 O1 141.1(4) . . ?
O2W Gd2 N1 85.7(5) . . ?
O2W Gd2 O3W 71.2(5) . . ?
O2W Gd2 O2 67.7(4) . 4_465 ?
N1 Gd2 Gd1 98.3(3) . . ?
N1 Gd2 Gd1 116.4(2) . 4_465 ?
N1 Gd2 Gd3 160.5(3) . . ?
N1 Gd2 O3W 144.7(4) . . ?
O3W Gd2 Gd1 104.5(3) . . ?
O3W Gd2 Gd1 98.2(3) . 4_465 ?
O3W Gd2 Gd3 50.2(3) . . ?
O2 Gd2 Gd1 115.1(2) 4_465 . ?
O2 Gd2 Gd1 67.6(2) 4_465 4_465 ?
O2 Gd2 Gd3 115.8(2) 4_465 . ?
O2 Gd2 O1 116.4(3) 4_465 . ?
O2 Gd2 N1 70.2(3) 4_465 . ?
O2 Gd2 O3W 121.1(4) 4_465 . ?
Gd1 Gd3 Gd1 62.321(18) 4_465 . ?
Gd1 Gd3 Gd2 62.606(16) 4_465 . ?
Gd2 Gd3 Gd1 55.911(15) . . ?
O3Q Gd3 Gd1 35.2(2) . . ?
O3Q Gd3 Gd1 81.93(19) . 4_465 ?
O3Q Gd3 Gd2 36.58(19) . . ?
O3Q Gd3 O1Q 69.2(3) . . ?
O3Q Gd3 O13 123.6(3) . . ?
O3Q Gd3 O4Q 71.8(3) . . ?
O3Q Gd3 N4 147.5(4) . . ?
O3Q Gd3 O5W 133.9(4) . . ?
O3Q Gd3 O3W 61.5(4) . . ?
O3Q Gd3 O15 79.9(3) . 3_655 ?
O1Q Gd3 Gd1 35.2(2) . . ?
O1Q Gd3 Gd1 40.9(2) . 4_465 ?
O1Q Gd3 Gd2 75.9(2) . . ?
O1Q Gd3 O13 65.5(3) . . ?
O1Q Gd3 N4 90.7(4) . . ?
O1Q Gd3 O3W 121.1(4) . . ?
O1Q Gd3 O15 74.5(3) . 3_655 ?
O13 Gd3 Gd1 98.4(2) . . ?
O13 Gd3 Gd1 41.70(18) . 4_465 ?
O13 Gd3 Gd2 99.52(19) . . ?
O13 Gd3 N4 64.0(3) . . ?
O13 Gd3 O3W 119.6(4) . . ?
O4Q Gd3 Gd1 40.1(2) . 4_465 ?
O4Q Gd3 Gd1 76.4(2) . . ?
O4Q Gd3 Gd2 36.8(2) . . ?
O4Q Gd3 O1Q 74.8(3) . . ?
O4Q Gd3 O13 65.4(3) . . ?
O4Q Gd3 N4 128.9(4) . . ?
O4Q Gd3 O5W 83.2(4) . . ?
O4Q Gd3 O3W 61.1(4) . . ?
O4Q Gd3 O15 144.0(3) . 3_655 ?
N4 Gd3 Gd1 117.6(3) . . ?
N4 Gd3 Gd1 99.7(3) . 4_465 ?
N4 Gd3 Gd2 162.4(3) . . ?
N4 Gd3 O3W 147.2(4) . . ?
O5W Gd3 Gd1 103.2(3) . 4_465 ?
O5W Gd3 Gd1 159.4(3) . . ?
O5W Gd3 Gd2 105.2(3) . . ?
O5W Gd3 O1Q 140.3(3) . . ?
O5W Gd3 O13 75.3(3) . . ?
O5W Gd3 N4 77.7(4) . . ?
O5W Gd3 O3W 72.6(4) . . ?
O5W Gd3 O15 132.8(4) . 3_655 ?
O4W Gd3 Gd1 118.5(4) . . ?
O4W Gd3 Gd1 171.8(4) . 4_465 ?
O4W Gd3 Gd2 110.6(4) . . ?
O4W Gd3 O3Q 94.8(4) . . ?
O4W Gd3 O1Q 144.4(4) . . ?
O4W Gd3 O13 141.2(4) . . ?
O4W Gd3 O4Q 131.7(4) . . ?
O4W Gd3 N4 87.0(5) . . ?
O4W Gd3 O5W 73.6(4) . . ?
O4W Gd3 O3W 71.6(5) . . ?
O4W Gd3 O15 71.4(4) . 3_655 ?
O3W Gd3 Gd1 94.7(3) . . ?
O3W Gd3 Gd1 100.3(3) . 4_465 ?
O3W Gd3 Gd2 45.4(3) . . ?
O15 Gd3 Gd1 115.1(3) 3_655 4_465 ?
O15 Gd3 Gd1 67.6(2) 3_655 . ?
O15 Gd3 Gd2 116.1(3) 3_655 . ?
O15 Gd3 O13 116.8(3) 3_655 . ?
O15 Gd3 N4 70.0(4) 3_655 . ?
O15 Gd3 O3W 122.7(4) 3_655 . ?
Gd1 O3Q Gd2 98.9(3) . . ?
Gd1 O3Q Gd3 109.1(3) . . ?
Gd1 O3Q H3Q 113.5 . . ?
Gd2 O3Q H3Q 113.5 . . ?
Gd3 O3Q Gd2 107.1(3) . . ?
Gd3 O3Q H3Q 113.5 . . ?
Gd1 O1Q Gd1 110.2(3) . 4_465 ?
Gd1 O1Q Gd3 97.1(3) 4_465 . ?
Gd1 O1Q Gd3 108.0(3) . . ?
Gd1 O1Q H1Q 113.4 4_465 . ?
Gd1 O1Q H1Q 113.4 . . ?
Gd3 O1Q H1Q 113.4 . . ?
Gd1 O13 Gd3 93.0(3) 4_465 . ?
C7 O13 Gd1 128.9(8) . 4_465 ?
C7 O13 Gd3 125.3(8) . . ?
Gd1 O2Q Gd1 110.0(3) 4_465 . ?
Gd1 O2Q Gd2 107.8(3) 4_465 . ?
Gd1 O2Q Gd2 97.3(3) . . ?
Gd1 O2Q H2Q 113.5 . . ?
Gd1 O2Q H2Q 113.5 4_465 . ?
Gd2 O2Q H2Q 113.5 . . ?
Gd1 O4Q Gd2 109.2(3) 4_465 . ?
Gd1 O4Q Gd3 98.9(3) 4_465 . ?
Gd1 O4Q H4Q 113.7 4_465 . ?
Gd2 O4Q H4Q 113.7 . . ?
Gd3 O4Q Gd2 106.6(3) . . ?
Gd3 O4Q H4Q 113.7 . . ?
Gd2 O1W H1WA 117.1 . . ?
Gd2 O1W H1WB 116.0 . . ?
H1WA O1W H1WB 96.9 . . ?
Gd1 O1 Gd2 93.3(3) . . ?
C1 O1 Gd1 129.4(7) . . ?
C1 O1 Gd2 126.1(7) . . ?
Gd2 O2W H2WA 116.7 . . ?
Gd2 O2W H2WB 117.4 . . ?
H2WA O2W H2WB 104.5 . . ?
Gd2 N1 H1A 108.1 . . ?
Gd2 N1 H1B 108.1 . . ?
H1A N1 H1B 107.3 . . ?
C2 N1 Gd2 116.7(7) . . ?
C2 N1 H1A 108.1 . . ?
C2 N1 H1B 108.1 . . ?
O3 Cl1 O3 110(2) . 8_666 ?
O4 Cl1 O3 113.0(13) . . ?
O4 Cl1 O3 109.0(13) . 8_666 ?
O4 Cl1 O3 109.0(13) 8_666 . ?
O4 Cl1 O3 113.0(13) 8_666 8_666 ?
O4 Cl1 O4 103(3) . 8_666 ?
Gd3 N4 H4A 108.1 . . ?
Gd3 N4 H4B 108.1 . . ?
H4A N4 H4B 107.3 . . ?
C8 N4 Gd3 116.6(9) . . ?
C8 N4 H4A 108.1 . . ?
C8 N4 H4B 108.1 . . ?
Gd3 O5W H5WA 114.7 . . ?
Gd3 O5W H5WB 113.7 . . ?
H5WA O5W H5WB 99.5 . . ?
H3A C3 H3B 107.1 . . ?
C2 C3 H3A 107.6 . . ?
C2 C3 H3B 107.6 . . ?
C4 C3 H3A 107.6 . . ?
C4 C3 H3B 107.6 . . ?
C4 C3 C2 118.8(16) . . ?
Gd3 O4W H4WA 108.6 . . ?
Gd3 O4W H4WB 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
N1 C2 H2 107.3 . . ?
N1 C2 C1 107.6(10) . . ?
C3 C2 N1 114.1(11) . . ?
C3 C2 H2 107.3 . . ?
C3 C2 C1 112.9(11) . . ?
C1 C2 H2 107.3 . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C10 C9 C8 115.5(17) . . ?
Gd2 O3W Gd3 84.4(4) . . ?
Gd2 O3W H3WA 108.6 . . ?
Gd2 O3W H3WB 86.9 . . ?
Gd3 O3W H3WA 126.2 . . ?
Gd3 O3W H3WB 119.0 . . ?
H3WA O3W H3WB 113.7 . . ?
O13 C7 C8 115.4(12) . . ?
O15 C7 O13 126.1(12) . . ?
O15 C7 C8 118.5(12) . . ?
N4 C8 C7 108.3(11) . . ?
N4 C8 H8 106.0 . . ?
C9 C8 N4 114.8(15) . . ?
C9 C8 C7 114.9(13) . . ?
C9 C8 H8 106.0 . . ?
C7 C8 H8 106.0 . . ?
N5 C10 C9 126(2) . . ?
C11 C10 C9 127(2) . . ?
C11 C10 N5 106.0(17) . . ?
N2 C4 C3 126(2) . . ?
N2 C4 C5 101.0(19) . . ?
C5 C4 C3 132(2) . . ?
C4 N2 C6 117(2) . . ?
N2 C6 H6 128.5 . . ?
N3 C6 N2 103(2) . . ?
N3 C6 H6 128.5 . . ?
C6 N3 H3 124.8 . . ?
C6 N3 C5 110.4(19) . . ?
C5 N3 H3 124.8 . . ?
C1 O2 Gd2 139.5(8) . 3_655 ?
O1 C1 C2 113.7(10) . . ?
O2 C1 O1 126.3(12) . . ?
O2 C1 C2 119.9(11) . . ?
C4 C5 N3 108.1(19) . . ?
C4 C5 H5 126.0 . . ?
N3 C5 H5 126.0 . . ?
C7 O15 Gd3 140.2(8) . 4_465 ?
N5 C12 H12 127.0 . . ?
N5 C12 N6 106(2) . . ?
N6 C12 H12 127.0 . . ?
C12 N5 C10 111(2) . . ?
C12 N6 H6A 126.0 . . ?
C11 N6 C12 107.9(19) . . ?
C11 N6 H6A 126.0 . . ?
C10 C11 N6 108(2) . . ?
C10 C11 H11 125.8 . . ?
N6 C11 H11 125.8 . . ?
O5 Cl2 O8 109.0(15) . . ?
O6 Cl2 O5 117.2(18) . . ?
O6 Cl2 O7 107.5(17) . . ?
O6 Cl2 O8 105.9(17) . . ?
O7 Cl2 O5 111.0(13) . . ?
O7 Cl2 O8 105.4(16) . . ?
O11 Cl3 O12 103.1(18) . . ?
O9 Cl3 O11 110(2) . . ?
O9 Cl3 O12 106.6(15) . . ?
O10 Cl3 O11 105.9(18) . . ?
O10 Cl3 O12 107.0(19) . . ?
O10 Cl3 O9 123(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O13 C7 C8 -152.6(10) 4_465 . . . ?
Gd1 O13 C7 O15 24(2) 4_465 . . . ?
Gd1 O1 C1 C2 -154.8(8) . . . . ?
Gd1 O1 C1 O2 23.6(18) . . . . ?
Gd2 O1 C1 C2 -20.9(14) . . . . ?
Gd2 O1 C1 O2 157.5(10) . . . . ?
Gd2 N1 C2 C3 -164.9(9) . . . . ?
Gd2 N1 C2 C1 -38.8(12) . . . . ?
Gd2 O2 C1 O1 -12(2) 3_655 . . . ?
Gd2 O2 C1 C2 165.9(9) 3_655 . . . ?
Gd3 O13 C7 C8 -21.7(17) . . . . ?
Gd3 O13 C7 O15 155.2(11) . . . . ?
Gd3 N4 C8 C9 -163.2(11) . . . . ?
Gd3 N4 C8 C7 -33.2(16) . . . . ?
O13 C7 C8 N4 34.8(19) . . . . ?
O13 C7 C8 C9 164.6(15) . . . . ?
O13 C7 O15 Gd3 -11(3) . . . 4_465 ?
N1 C2 C1 O1 37.5(14) . . . . ?
N1 C2 C1 O2 -141.1(12) . . . . ?
C3 C2 C1 O1 164.2(11) . . . . ?
C3 C2 C1 O2 -14.3(17) . . . . ?
C3 C4 N2 C6 177(2) . . . . ?
C3 C4 C5 N3 -176(3) . . . . ?
C2 C3 C4 N2 -58(3) . . . . ?
C2 C3 C4 C5 108(3) . . . . ?
C9 C10 N5 C12 -178(3) . . . . ?
C9 C10 C11 N6 -177(2) . . . . ?
C8 C9 C10 N5 -81(3) . . . . ?
C8 C9 C10 C11 106(3) . . . . ?
C8 C7 O15 Gd3 165.5(11) . . . 4_465 ?
C10 C9 C8 N4 -57(3) . . . . ?
C10 C9 C8 C7 176.0(19) . . . . ?
C4 C3 C2 N1 -56(2) . . . . ?
C4 C3 C2 C1 -179.7(17) . . . . ?
C4 N2 C6 N3 -5(4) . . . . ?
N2 C4 C5 N3 -7(3) . . . . ?
N2 C6 N3 C5 -1(3) . . . . ?
C6 N3 C5 C4 5(4) . . . . ?
C5 C4 N2 C6 8(4) . . . . ?
O15 C7 C8 N4 -142.4(14) . . . . ?
O15 C7 C8 C9 -13(2) . . . . ?
C12 N6 C11 C10 -10(3) . . . . ?
N5 C10 C11 N6 9(3) . . . . ?
N5 C12 N6 C11 8(3) . . . . ?
N6 C12 N5 C10 -2(2) . . . . ?
C11 C10 N5 C12 -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_er15br_sq
_database_code_depnum_ccdc_archive 'CCDC 2015735'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H148 Br Er15 N42 O54, 4(Br), 10(Cl O4), 16(O)'
_chemical_formula_sum            'C84 H148 Br5 Cl10 Er15 N42 O110'
_chemical_formula_weight         6769.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   18.1758(5)
_cell_length_b                   29.6838(9)
_cell_length_c                   36.2340(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19549.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    7.627
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.4231.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             12764
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            132009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                21058
_reflns_number_total             22479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.519
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         22479
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+182.2077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.967(14)
 0.033(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N18-C32 = C32-C33 = C31-C32
 1.5 with sigma of 0.02
 N14-C28 = C28-C30 = N13-C30 = N13-C29 = N14-C29
 1.37 with sigma of 0.02
 C36-N16 = N16-C35 = C34-C35 = C34-N17 = C36-N17
 1.37 with sigma of 0.02
 Cl2-O19 = Cl2-O20 = Cl2-O22 = Cl2-O21
 1.5 with sigma of 0.02
 Cl6-O33 = Cl6-O34 = Cl4-O27 = Cl4-O28
 1.5 with sigma of 0.02
 O23-O10
 3.2 with sigma of 0.02
 O26-O10W_$1
 3.2 with sigma of 0.02
 O16-O7Q
 3.4 with sigma of 0.02
 O26-N17_$2
 3.2 with sigma of 0.02
 O4W-O5W
 3.1 with sigma of 0.02
 C35-O5W
 3.5 with sigma of 0.02
 O5W-C35
 3.3 with sigma of 0.02
 H2WA-H27B_$3
 2.2 with sigma of 0.02
 N17-N16 = C35-C36
 2.2 with sigma of 0.04
 C36-C34 = N17-C35
 2.2 with sigma of 0.04
 Cl5-O31 \\sim Cl5-O30 \\sim Cl5-O29 \\sim Cl5-O32
 with sigma of 0.02
 Cl1-O17 \\sim Cl1-O18 \\sim Cl1-O15 \\sim Cl1-O16
 with sigma of 0.02
 O17-O15 \\sim O18-O16 \\sim O17-O16 \\sim O18-O15 \\sim O17-O18 \\sim O15-O16
 with sigma of 0.04
 O31-O29 \\sim O30-O32 \\sim O31-O32 \\sim O30-O29 \\sim O31-O30 \\sim O29-O32
 with sigma of 0.04
 Cl3-O24 \\sim Cl3-O26 \\sim Cl3-O23 \\sim Cl3-O25
 with sigma of 0.02
 O24-O23 \\sim O26-O25 \\sim O24-O25 \\sim O26-O23 \\sim O24-O26 \\sim O23-O25
 with sigma of 0.04
 Cl2-O19 \\sim Cl2-O21 \\sim Cl2-O20 \\sim Cl2-O22
 with sigma of 0.02
 O19-O20 \\sim O21-O22 \\sim O19-O22 \\sim O21-O20 \\sim O19-O21 \\sim O20-O22
 with sigma of 0.04
4. Restrained planarity
 N16, N17, C34, C35, C36
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Cl5 \\sim O29 \\sim O30 \\sim O31 \\sim O32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O15 \\sim O16 \\sim O17 \\sim O18: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N13 \\sim N14 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N16 \\sim N17 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim O23 \\sim O24 \\sim O25 \\sim O26: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O19 \\sim O20 \\sim O21 \\sim O22: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(Cl5) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O29)
\\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.01
Uanis(O19) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O25) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O26)
\\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(N17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.022
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 Cl5, O29, O30, O31, O32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O15, O16, O17, O18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O23, O24, O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O19, O20, O21, O22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
7.b Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C20(H20), C26(H26), C32(H32), C37(H37), O1Q(H1Q),
 O2Q(H2Q), O3Q(H3Q), O4Q(H4Q), O5Q(H5Q), O6Q(H6Q), O7Q(H7Q), O8Q(H8Q), O9Q(H9Q),
  O10Q(H10Q)
7.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B), N9(H9A,H9B), N12(H12A,H12B), N21(H21A,H21B), C3(H3C,
 H3D), C9(H9C,H9D), C15(H15D,H15E), C21(H21C,H21D), C27(H27A,H27B), C33(H33A,
 H33B), C38(H38A,H38B)
7.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N10(H10), N13(H13), N16(H16), N19(H19), C5(H5),
 C6(H6), C11(H11), C12(H12), C17(H17), C18(H18), C23(H23), C24(H24), C29(H29),
 C30(H30), C35(H35), C36(H36), C40(H40), C41(H41)
7.e Idealised Me refined as rotating group:
 N15(H15A,H15B,H15C), N18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.02571(3) -0.31361(2) -0.19789(2) 0.02808(12) Uani 1 1 d . . . . .
Er2 Er -0.09689(3) -0.22946(2) -0.23208(2) 0.02461(11) Uani 1 1 d . . . . .
Er3 Er -0.28813(3) -0.20648(2) -0.25134(2) 0.02828(12) Uani 1 1 d . . . . .
Er4 Er -0.21447(3) -0.18785(2) -0.15331(2) 0.02775(12) Uani 1 1 d . . . . .
Er5 Er -0.15788(3) -0.10996(2) -0.22140(2) 0.02558(11) Uani 1 1 d . . . . .
Er6 Er 0.000000 -0.03604(2) -0.250000 0.02628(15) Uani 1 2 d S T P . .
Er7 Er -0.10835(3) 0.00042(2) -0.17442(2) 0.02862(12) Uani 1 1 d . . . . .
Er8 Er 0.19768(3) -0.00999(2) -0.22852(2) 0.02945(12) Uani 1 1 d . . . . .
Br1 Br 0.000000 -0.14394(7) -0.250000 0.0448(5) Uani 1 2 d S T P . .
O1 O -0.0782(5) -0.2699(3) -0.1736(3) 0.0300(18) Uani 1 1 d . . . . .
O2 O -0.1659(5) -0.2581(3) -0.1324(3) 0.0310(19) Uani 1 1 d . . . . .
O3 O -0.1848(5) -0.1069(3) -0.1560(2) 0.0290(18) Uani 1 1 d . . . . .
O4 O -0.1875(5) -0.0387(3) -0.1313(2) 0.0307(19) Uani 1 1 d . . . . .
O5 O 0.0202(5) 0.0050(3) -0.1929(2) 0.0289(18) Uani 1 1 d . . . . .
O6 O 0.1316(5) 0.0370(3) -0.1882(3) 0.0321(19) Uani 1 1 d . . . . .
O7 O -0.3354(5) -0.1352(3) -0.2741(3) 0.0332(19) Uani 1 1 d . . . . .
O8 O -0.2489(5) -0.0846(3) -0.2638(3) 0.0307(19) Uani 1 1 d . . . . .
O9 O -0.3700(6) -0.2335(4) -0.2022(3) 0.048(3) Uani 1 1 d . . . . .
O10 O -0.3195(5) -0.2276(4) -0.1457(3) 0.042(2) Uani 1 1 d D . . . .
O11 O -0.1995(6) 0.0495(3) -0.1624(3) 0.038(2) Uani 1 1 d . . . . .
O12 O -0.3001(6) 0.0770(4) -0.1895(3) 0.056(3) Uani 1 1 d . . . . .
O13 O 0.1547(5) -0.3169(3) -0.1928(3) 0.0319(19) Uani 1 1 d . . . . .
O14 O -0.1904(5) -0.2577(3) -0.2730(2) 0.0291(18) Uani 1 1 d . . . . .
N1 N 0.1080(7) -0.2626(5) -0.0862(4) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.140974 -0.246713 -0.074137 0.053 Uiso 1 1 calc R U . . .
N2 N 0.0536(7) -0.2981(4) -0.1321(3) 0.037(3) Uani 1 1 d . . . . .
N3 N -0.0652(6) -0.3568(4) -0.1612(3) 0.034(2) Uani 1 1 d . . . . .
H3A H -0.099601 -0.368433 -0.176724 0.041 Uiso 1 1 calc R U . . .
H3B H -0.041842 -0.380217 -0.150031 0.041 Uiso 1 1 calc R U . . .
N4 N -0.0622(7) -0.1702(4) -0.0553(3) 0.038(3) Uani 1 1 d . . . . .
H4 H -0.021372 -0.178358 -0.044097 0.045 Uiso 1 1 calc R U . . .
N5 N -0.1541(6) -0.1713(4) -0.0943(3) 0.034(2) Uani 1 1 d . . . . .
N6 N -0.2999(6) -0.1379(4) -0.1197(3) 0.033(2) Uani 1 1 d . . . . .
H6A H -0.337118 -0.129917 -0.135182 0.040 Uiso 1 1 calc R U . . .
H6B H -0.319910 -0.153512 -0.100609 0.040 Uiso 1 1 calc R U . . .
N7 N 0.0130(7) -0.0388(5) -0.0693(4) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.020295 -0.059444 -0.052266 0.054 Uiso 1 1 calc R U . . .
N8 N -0.0374(6) -0.0035(4) -0.1164(3) 0.036(2) Uani 1 1 d . . . . .
N9 N -0.0508(7) 0.0749(4) -0.1655(3) 0.038(3) Uani 1 1 d . . . . .
H9A H -0.059797 0.091958 -0.185847 0.046 Uiso 1 1 calc R U . . .
H9B H -0.072844 0.088614 -0.145963 0.046 Uiso 1 1 calc R U . . .
N10 N 0.2160(8) -0.0548(5) -0.1085(4) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.193506 -0.059619 -0.087345 0.062 Uiso 1 1 calc R U . . .
N11 N 0.2332(7) -0.0344(4) -0.1659(4) 0.039(3) Uani 1 1 d . . . . .
N12 N 0.3332(6) -0.0146(4) -0.2282(3) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.349687 -0.010157 -0.251588 0.042 Uiso 1 1 calc R U . . .
H12B H 0.350965 0.008265 -0.214010 0.042 Uiso 1 1 calc R U . . .
N13 N -0.5248(10) -0.1506(6) -0.0894(6) 0.079(4) Uani 1 1 d D U . . .
H13 H -0.535902 -0.137372 -0.068428 0.095 Uiso 1 1 calc R U . . .
N14 N -0.4867(8) -0.1587(5) -0.1477(5) 0.060(3) Uani 1 1 d D U . . .
N15 N -0.4161(7) -0.2789(5) -0.1121(4) 0.051(3) Uani 1 1 d . . . . .
H15A H -0.387751 -0.304167 -0.110690 0.062 Uiso 1 1 calc R U . . .
H15B H -0.459475 -0.283778 -0.100274 0.062 Uiso 1 1 calc R U . . .
H15C H -0.392044 -0.255498 -0.101326 0.062 Uiso 1 1 calc R U . . .
N16 N -0.4487(14) 0.0936(9) -0.0337(7) 0.120(6) Uani 1 1 d D U . . .
H16 H -0.488311 0.082953 -0.022770 0.144 Uiso 1 1 calc R U . . .
N17 N -0.3428(13) 0.1260(8) -0.0471(7) 0.119(6) Uani 1 1 d D U . . .
N18 N -0.2640(12) 0.0357(6) -0.0966(4) 0.082(6) Uani 1 1 d D U . . .
H18A H -0.249542 0.008274 -0.105180 0.099 Uiso 1 1 calc R U . . .
H18B H -0.292353 0.032046 -0.076171 0.099 Uiso 1 1 calc R U . . .
H18C H -0.223592 0.052390 -0.090816 0.099 Uiso 1 1 calc R U . . .
N19 N -0.2837(7) -0.1906(4) -0.3789(3) 0.042(3) Uani 1 1 d . . . . .
H19 H -0.276727 -0.172644 -0.397915 0.051 Uiso 1 1 calc R U . . .
N20 N -0.2962(6) -0.2129(4) -0.3206(3) 0.033(2) Uani 1 1 d . . . . .
N21 N -0.3264(6) -0.2856(4) -0.2654(3) 0.031(2) Uani 1 1 d . . . . .
H21A H -0.323826 -0.301983 -0.244253 0.037 Uiso 1 1 calc R U . . .
H21B H -0.374319 -0.285267 -0.272719 0.037 Uiso 1 1 calc R U . . .
C1 C -0.1176(6) -0.2830(4) -0.1469(3) 0.026(2) Uani 1 1 d . . . . .
C2 C -0.1025(8) -0.3296(4) -0.1328(4) 0.037(3) Uani 1 1 d . . . . .
H2 H -0.150856 -0.344258 -0.127349 0.044 Uiso 1 1 calc R U . . .
C3 C -0.0587(8) -0.3276(5) -0.0969(4) 0.041(3) Uani 1 1 d . . . . .
H3C H -0.089485 -0.313191 -0.077702 0.050 Uiso 1 1 calc R U . . .
H3D H -0.047829 -0.358672 -0.088722 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0123(7) -0.3020(5) -0.1001(4) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.0472(9) -0.2789(5) -0.0721(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.030479 -0.275494 -0.047462 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1123(8) -0.2741(6) -0.1222(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.151639 -0.266136 -0.138266 0.050 Uiso 1 1 calc R U . . .
C7 C -0.2101(7) -0.0801(4) -0.1323(4) 0.030(3) Uani 1 1 d . . . . .
C8 C -0.2652(8) -0.0964(5) -0.1050(4) 0.035(3) Uani 1 1 d . . . . .
H8 H -0.303998 -0.072772 -0.101820 0.042 Uiso 1 1 calc R U . . .
C9 C -0.2289(8) -0.1057(5) -0.0675(4) 0.035(3) Uani 1 1 d . . . . .
H9C H -0.213483 -0.076596 -0.056637 0.042 Uiso 1 1 calc R U . . .
H9D H -0.266309 -0.118982 -0.050859 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1632(9) -0.1366(4) -0.0685(4) 0.036(3) Uani 1 1 d . . . . .
C11 C -0.1074(8) -0.1360(5) -0.0450(4) 0.038(3) Uani 1 1 d . . . . .
H11 H -0.100382 -0.115825 -0.024924 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0897(8) -0.1889(5) -0.0848(4) 0.035(3) Uani 1 1 d . . . . .
H12 H -0.066266 -0.212514 -0.098038 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0636(7) 0.0370(4) -0.1826(4) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.0306(8) 0.0740(4) -0.1588(4) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.052124 0.103586 -0.166401 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0459(8) 0.0663(5) -0.1174(4) 0.039(3) Uani 1 1 d . . . . .
H15D H 0.099390 0.069520 -0.113005 0.046 Uiso 1 1 calc R U . . .
H15E H 0.020636 0.090163 -0.103140 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0217(8) 0.0215(5) -0.1031(4) 0.042(3) Uani 1 1 d . . . . .
C17 C 0.0532(8) -0.0016(7) -0.0736(4) 0.047(4) Uani 1 1 d . . . . .
H17 H 0.094694 0.007378 -0.059397 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0383(8) -0.0400(5) -0.0940(4) 0.040(3) Uani 1 1 d . . . . .
H18 H -0.072806 -0.063873 -0.096176 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2026(7) -0.2935(4) -0.2083(4) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.3642(7) -0.0577(4) -0.2143(5) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.414437 -0.062360 -0.224838 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3684(8) -0.0579(5) -0.1728(5) 0.041(3) Uani 1 1 d . . . . .
H21C H 0.392224 -0.086370 -0.165204 0.049 Uiso 1 1 calc R U . . .
H21D H 0.401513 -0.033020 -0.165289 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2994(8) -0.0533(5) -0.1516(4) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.2887(11) -0.0638(6) -0.1164(5) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.324456 -0.075380 -0.099724 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1860(10) -0.0375(6) -0.1389(5) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.135983 -0.028449 -0.140772 0.060 Uiso 1 1 calc R U . . .
C25 C -0.3673(8) -0.2405(6) -0.1671(5) 0.048(4) Uani 1 1 d . . . . .
C26 C -0.4300(9) -0.2686(6) -0.1499(6) 0.052(4) Uani 1 1 d . . . . .
H26 H -0.433371 -0.297611 -0.163814 0.063 Uiso 1 1 calc R U . . .
C27 C -0.5011(8) -0.2462(5) -0.1524(5) 0.048(4) Uani 1 1 d . . . . .
H27A H -0.538704 -0.266578 -0.141787 0.058 Uiso 1 1 calc R U . . .
H27B H -0.513108 -0.242108 -0.178820 0.058 Uiso 1 1 calc R U . . .
C28 C -0.5075(9) -0.2001(6) -0.1330(5) 0.052(3) Uani 1 1 d D U . . .
C29 C -0.4987(10) -0.1302(6) -0.1199(5) 0.061(4) Uani 1 1 d D U . . .
H29 H -0.489868 -0.098744 -0.121402 0.073 Uiso 1 1 calc R U . . .
C30 C -0.5309(11) -0.1966(7) -0.0972(5) 0.066(4) Uani 1 1 d D U . . .
H30 H -0.547430 -0.220017 -0.081385 0.079 Uiso 1 1 calc R U . . .
C31 C -0.2670(8) 0.0615(5) -0.1622(4) 0.042(3) Uani 1 1 d D . . . .
C32 C -0.3067(11) 0.0590(6) -0.1253(4) 0.062(5) Uani 1 1 d D . . . .
H32 H -0.354066 0.042532 -0.128955 0.074 Uiso 1 1 calc R U . . .
C33 C -0.3243(15) 0.1072(7) -0.1118(6) 0.082(8) Uani 1 1 d D . . . .
H33A H -0.277848 0.124005 -0.108032 0.098 Uiso 1 1 calc R U . . .
H33B H -0.353297 0.123193 -0.130903 0.098 Uiso 1 1 calc R U . . .
C34 C -0.3650(15) 0.1060(9) -0.0780(7) 0.105(6) Uani 1 1 d D U . . .
C35 C -0.4260(13) 0.0877(9) -0.0687(7) 0.106(6) Uani 1 1 d D U . . .
H35 H -0.454010 0.070579 -0.085801 0.128 Uiso 1 1 calc R U . . .
C36 C -0.3940(16) 0.1205(10) -0.0195(7) 0.119(6) Uani 1 1 d D U . . .
H36 H -0.392004 0.132929 0.004596 0.143 Uiso 1 1 calc R U . . .
C37 C -0.2832(7) -0.3087(4) -0.2938(4) 0.030(2) Uani 1 1 d . . . . .
H37 H -0.285938 -0.341913 -0.289562 0.036 Uiso 1 1 calc R U . . .
C38 C -0.3125(7) -0.2982(4) -0.3312(4) 0.032(3) Uani 1 1 d . . . . .
H38A H -0.365849 -0.304897 -0.331435 0.039 Uiso 1 1 calc R U . . .
H38B H -0.288701 -0.318681 -0.349190 0.039 Uiso 1 1 calc R U . . .
C39 C -0.3015(7) -0.2500(5) -0.3443(4) 0.034(3) Uani 1 1 d . . . . .
C40 C -0.2937(8) -0.2360(5) -0.3803(4) 0.038(3) Uani 1 1 d . . . . .
H40 H -0.294908 -0.254356 -0.401781 0.045 Uiso 1 1 calc R U . . .
C41 C -0.2865(8) -0.1781(5) -0.3434(4) 0.038(3) Uani 1 1 d . . . . .
H41 H -0.281993 -0.147733 -0.335341 0.045 Uiso 1 1 calc R U . . .
C42 C -0.3130(6) -0.0959(4) -0.2731(4) 0.029(2) Uani 1 1 d . . . . .
O1Q O 0.0290(4) -0.2390(3) -0.2145(2) 0.0260(17) Uani 1 1 d . . . . .
H1Q H 0.044524 -0.218640 -0.193983 0.031 Uiso 1 1 calc R U . . .
O2Q O -0.0677(4) -0.3088(3) -0.2402(2) 0.0285(18) Uani 1 1 d . . . . .
H2Q H -0.109952 -0.329337 -0.234745 0.034 Uiso 1 1 calc R U . . .
O3Q O -0.1119(4) -0.1727(2) -0.1884(2) 0.0229(16) Uani 1 1 d . . . . .
H3Q H -0.066712 -0.166111 -0.173588 0.027 Uiso 1 1 calc R U . . .
O4Q O -0.1696(4) -0.1729(3) -0.2593(2) 0.0274(18) Uani 1 1 d . . . . .
H4Q H -0.156808 -0.166799 -0.285652 0.033 Uiso 1 1 calc R U . . .
O5Q O -0.2124(5) -0.2352(3) -0.2051(2) 0.0295(18) Uani 1 1 d . . . . .
H5Q H -0.225125 -0.267031 -0.198714 0.035 Uiso 1 1 calc R U . . .
O6Q O -0.2654(5) -0.1524(3) -0.2052(2) 0.0290(18) Uani 1 1 d . . . . .
H6Q H -0.309045 -0.133189 -0.199376 0.035 Uiso 1 1 calc R U . . .
O7Q O -0.0637(4) -0.0660(3) -0.1992(2) 0.0270(17) Uani 1 1 d D . . . .
H7Q H -0.030777 -0.082679 -0.181741 0.032 Uiso 1 1 calc R U . . .
O8Q O -0.0940(5) 0.0160(3) -0.2370(2) 0.0282(17) Uani 1 1 d . . . . .
H8Q H -0.080278 0.047993 -0.242255 0.034 Uiso 1 1 calc R U . . .
O9Q O 0.1087(5) -0.0656(3) -0.2287(2) 0.0281(17) Uani 1 1 d . . . . .
H9Q H 0.104153 -0.082330 -0.204859 0.034 Uiso 1 1 calc R U . . .
O10Q O 0.2002(4) -0.0341(3) -0.2898(3) 0.0289(18) Uani 1 1 d . . . . .
H10Q H 0.250187 -0.032701 -0.301286 0.035 Uiso 1 1 calc R U . . .
O1W O 0.0604(5) -0.3883(3) -0.2036(3) 0.041(2) Uani 1 1 d . . . . .
H1WA H 0.106965 -0.389788 -0.208964 0.061 Uiso 1 1 d R U . . .
H1WB H 0.038355 -0.400138 -0.222594 0.061 Uiso 1 1 d R U . . .
O2W O -0.4192(5) -0.2046(4) -0.2643(4) 0.054(3) Uani 1 1 d . . . . .
H2WA H -0.425102 -0.203328 -0.288144 0.081 Uiso 1 1 d DR U . . .
H2WB H -0.438082 -0.179548 -0.256224 0.081 Uiso 1 1 d R U . . .
O3W O 0.2364(5) 0.0608(3) -0.2470(3) 0.034(2) Uani 1 1 d . . . . .
H3WA H 0.226562 0.080142 -0.229663 0.052 Uiso 1 1 d R U . . .
H3WB H 0.210322 0.069652 -0.265743 0.052 Uiso 1 1 d R U . . .
Br2 Br -0.23459(8) -0.34688(5) -0.20186(5) 0.0428(3) Uani 1 1 d . . . . .
Br3 Br -0.3797(2) -0.05398(12) -0.18235(9) 0.1143(11) Uani 1 1 d . . . . .
Cl1 Cl 0.07609(16) -0.14394(10) -0.14149(8) 0.0303(6) Uani 1 1 d D U . . .
O15 O 0.0368(10) -0.1838(5) -0.1499(4) 0.084(5) Uani 1 1 d D U . . .
O16 O 0.0283(9) -0.1072(5) -0.1405(4) 0.095(6) Uani 1 1 d D U . . .
O17 O 0.1297(7) -0.1328(6) -0.1689(3) 0.074(4) Uani 1 1 d D U . . .
O18 O 0.1063(6) -0.1457(4) -0.1057(3) 0.048(3) Uani 1 1 d D U . . .
Cl2 Cl -0.2181(6) -0.4311(4) -0.0643(3) 0.135(3) Uani 1 1 d D U . . .
O19 O -0.194(3) -0.4430(15) -0.1030(7) 0.298(19) Uani 1 1 d D U . . .
O20 O -0.265(3) -0.3887(12) -0.0608(14) 0.35(2) Uani 1 1 d D U . . .
O21 O -0.245(3) -0.4705(11) -0.0409(10) 0.281(17) Uani 1 1 d D U . . .
O22 O -0.1472(19) -0.4165(18) -0.0435(12) 0.34(2) Uani 1 1 d D U . . .
Cl3 Cl -0.3620(5) -0.2067(3) -0.0395(2) 0.099(2) Uani 1 1 d D U . . .
O23 O -0.322(2) -0.2228(14) -0.0621(7) 0.273(17) Uani 1 1 d D U . . .
O24 O -0.387(2) -0.1679(10) -0.0480(12) 0.294(17) Uani 1 1 d D U . . .
O25 O -0.4200(18) -0.2284(14) -0.0306(12) 0.273(17) Uani 1 1 d D U . . .
O26 O -0.3200(19) -0.1998(9) -0.0120(7) 0.274(17) Uani 1 1 d D U . . .
Cl4 Cl -0.1304(6) 0.000000 0.000000 0.088(3) Uani 1 2 d DS TU P . .
O27 O -0.1634(17) -0.0064(10) -0.0349(7) 0.181(12) Uani 1 1 d D U . . .
O28 O -0.0827(13) 0.0389(6) -0.0068(6) 0.123(8) Uani 1 1 d D U . . .
Cl5 Cl -0.0990(4) -0.1499(3) 0.07506(19) 0.101(2) Uani 1 1 d D U . . .
O29 O -0.1580(9) -0.1759(6) 0.0650(5) 0.090(5) Uani 1 1 d D U . . .
O30 O -0.0575(9) -0.1319(6) 0.0464(4) 0.085(5) Uani 1 1 d D U . . .
O31 O -0.1342(13) -0.1082(7) 0.0930(7) 0.143(8) Uani 1 1 d D U . . .
O32 O -0.0557(8) -0.1679(5) 0.1039(4) 0.072(4) Uani 1 1 d D U . . .
Cl6 Cl 0.000000 0.14045(15) -0.250000 0.0373(10) Uani 1 2 d DS T P . .
O33 O 0.0637(6) 0.1116(4) -0.2471(4) 0.057(3) Uani 1 1 d D . . . .
O34 O -0.0034(9) 0.1679(4) -0.2172(4) 0.066(3) Uani 1 1 d D . . . .
O4W O -0.5108(15) 0.0365(9) -0.2037(8) 0.189(14) Uani 1 1 d D . . . .
O5W O -0.5480(13) 0.0399(8) -0.1237(7) 0.167(12) Uani 1 1 d D . . . .
O6W O -0.3226(11) -0.3506(7) -0.1206(7) 0.114(7) Uani 1 1 d . U . . .
O7W O 0.0538(7) -0.0912(5) -0.0038(4) 0.060(3) Uani 1 1 d . . . . .
O8W O 0.0620(8) -0.1869(5) -0.0072(4) 0.071(4) Uani 1 1 d . . . . .
O9W O 0.2761(8) -0.1430(5) -0.0507(3) 0.060(3) Uani 1 1 d . . . . .
O10W O 0.1964(8) -0.2151(5) -0.0364(4) 0.070(4) Uani 1 1 d . . . . .
O11W O 0.1879(7) -0.0688(5) -0.0314(4) 0.064(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.8900(12) 4_554 ?
Er1 Er2 3.7882(8) 4_554 ?
Er1 Er2 3.5692(7) . ?
Er1 O1 2.454(9) . ?
Er1 O13 2.354(9) . ?
Er1 N2 2.480(12) . ?
Er1 N3 2.478(11) . ?
Er1 O1Q 2.294(8) . ?
Er1 O2Q 2.373(9) 4_554 ?
Er1 O2Q 2.292(8) . ?
Er1 O1W 2.314(10) . ?
Er2 Er3 3.6102(7) . ?
Er2 Er5 3.7365(7) . ?
Er2 Br1 3.1572(18) . ?
Er2 O1 2.460(9) . ?
Er2 O14 2.406(8) . ?
Er2 O1Q 2.313(8) 4_554 ?
Er2 O1Q 2.391(8) . ?
Er2 O2Q 2.433(9) . ?
Er2 O3Q 2.330(8) . ?
Er2 O4Q 2.353(8) . ?
Er2 O5Q 2.322(8) . ?
Er3 Er4 3.8362(8) . ?
Er3 Er5 3.8717(7) . ?
Er3 O7 2.428(9) . ?
Er3 O9 2.456(11) . ?
Er3 O14 2.467(8) . ?
Er3 N20 2.522(11) . ?
Er3 N21 2.502(11) . ?
Er3 O4Q 2.392(8) . ?
Er3 O5Q 2.329(9) . ?
Er3 O6Q 2.354(9) . ?
Er3 O2W 2.429(10) . ?
Er4 Er5 3.5342(8) . ?
Er4 O2 2.388(9) . ?
Er4 O3 2.464(9) . ?
Er4 O10 2.261(9) . ?
Er4 N5 2.454(11) . ?
Er4 N6 2.468(10) . ?
Er4 O3Q 2.300(8) . ?
Er4 O5Q 2.346(9) . ?
Er4 O6Q 2.345(9) . ?
Er5 Er8 3.5529(8) 4_554 ?
Er5 Br1 3.2132(8) . ?
Er5 O3 2.420(9) . ?
Er5 O8 2.381(9) . ?
Er5 O3Q 2.365(8) . ?
Er5 O4Q 2.326(8) . ?
Er5 O6Q 2.397(9) . ?
Er5 O7Q 2.298(8) . ?
Er5 O9Q 2.407(9) 4_554 ?
Er5 O10Q 2.413(8) 4_554 ?
Er6 Er7 3.5424(6) 4_554 ?
Er6 Er7 3.5425(6) . ?
Er6 Er8 3.7567(6) 4_554 ?
Er6 Br1 3.203(2) . ?
Er6 O5 2.429(9) 4_554 ?
Er6 O5 2.429(9) . ?
Er6 O7Q 2.351(9) 4_554 ?
Er6 O7Q 2.351(9) . ?
Er6 O8Q 2.352(8) . ?
Er6 O8Q 2.352(8) 4_554 ?
Er6 O9Q 2.295(8) 4_554 ?
Er6 O9Q 2.295(8) . ?
Er7 Er8 3.8857(8) 4_554 ?
Er7 O4 2.420(9) . ?
Er7 O5 2.434(8) . ?
Er7 O11 2.249(9) . ?
Er7 N8 2.468(12) . ?
Er7 N9 2.466(12) . ?
Er7 O7Q 2.314(8) . ?
Er7 O8Q 2.328(9) . ?
Er7 O10Q 2.348(9) 4_554 ?
Er8 O6 2.351(9) . ?
Er8 O8 2.418(9) 4_554 ?
Er8 N11 2.468(13) . ?
Er8 N12 2.467(11) . ?
Er8 O8Q 2.389(8) 4_554 ?
Er8 O9Q 2.312(8) . ?
Er8 O10Q 2.335(9) . ?
Er8 O3W 2.314(8) . ?
O1 C1 1.266(15) . ?
O2 C1 1.259(15) . ?
O3 C7 1.258(15) . ?
O4 C7 1.297(15) . ?
O5 C13 1.292(15) . ?
O6 C13 1.252(16) . ?
O7 C42 1.235(15) . ?
O8 C42 1.259(14) . ?
O9 C25 1.29(2) . ?
O10 C25 1.226(19) . ?
O11 C31 1.278(17) . ?
O12 C31 1.247(19) . ?
O13 C19 1.248(15) . ?
O14 C19 1.279(15) 4_554 ?
N1 H1 0.8800 . ?
N1 C5 1.31(2) . ?
N1 C6 1.35(2) . ?
N2 C4 1.386(19) . ?
N2 C6 1.333(19) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.471(19) . ?
N4 H4 0.8800 . ?
N4 C11 1.359(19) . ?
N4 C12 1.303(18) . ?
N5 C10 1.400(17) . ?
N5 C12 1.326(18) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.482(17) . ?
N7 H7 0.8800 . ?
N7 C17 1.33(2) . ?
N7 C18 1.292(19) . ?
N8 C16 1.393(18) . ?
N8 C18 1.354(18) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C14 1.500(18) . ?
N10 H10 0.8800 . ?
N10 C23 1.38(2) . ?
N10 C24 1.33(2) . ?
N11 C22 1.424(18) . ?
N11 C24 1.30(2) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C20 1.486(17) . ?
N13 H13 0.8800 . ?
N13 C29 1.34(2) . ?
N13 C30 1.40(2) . ?
N14 C28 1.390(18) . ?
N14 C29 1.333(19) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 H15C 0.9100 . ?
N15 C26 1.43(2) . ?
N16 H16 0.8800 . ?
N16 C35 1.34(2) . ?
N16 C36 1.38(2) . ?
N17 C34 1.33(2) . ?
N17 C36 1.38(2) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 H18C 0.9100 . ?
N18 C32 1.470(18) . ?
N19 H19 0.8800 . ?
N19 C40 1.362(19) . ?
N19 C41 1.339(18) . ?
N20 C39 1.399(17) . ?
N20 C41 1.335(18) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C37 1.463(16) . ?
C1 C2 1.500(16) . ?
C2 H2 1.0000 . ?
C2 C3 1.53(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.50(2) . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.489(19) . ?
C8 H8 1.0000 . ?
C8 C9 1.537(18) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.51(2) . ?
C10 C11 1.33(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.516(18) . ?
C14 H14 1.0000 . ?
C14 C15 1.54(2) . ?
C15 H15D 0.9900 . ?
C15 H15E 0.9900 . ?
C15 C16 1.49(2) . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C37 1.534(16) 4_554 ?
C20 H20 1.0000 . ?
C20 C21 1.50(2) . ?
C20 C42 1.538(17) 4_554 ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.48(2) . ?
C22 C23 1.33(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.54(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.45(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.54(2) . ?
C28 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.518(18) . ?
C32 H32 1.0000 . ?
C32 C33 1.544(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.43(3) . ?
C34 C35 1.28(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.489(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.521(19) . ?
C39 C40 1.38(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
O1Q H1Q 1.0000 . ?
O2Q H2Q 1.0000 . ?
O3Q H3Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O6Q H6Q 1.0000 . ?
O7Q H7Q 1.0000 . ?
O8Q H8Q 1.0000 . ?
O9Q H9Q 1.0000 . ?
O10Q H10Q 1.0000 . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.8702 . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8697 . ?
O3W H3WA 0.8701 . ?
O3W H3WB 0.8692 . ?
Cl1 O15 1.415(12) . ?
Cl1 O16 1.395(12) . ?
Cl1 O17 1.429(12) . ?
Cl1 O18 1.411(9) . ?
Cl2 O19 1.509(18) . ?
Cl2 O20 1.531(18) . ?
Cl2 O21 1.526(18) . ?
Cl2 O22 1.556(18) . ?
Cl3 O23 1.20(2) . ?
Cl3 O24 1.27(2) . ?
Cl3 O25 1.28(2) . ?
Cl3 O26 1.27(2) . ?
Cl4 O27 1.412(18) . ?
Cl4 O27 1.412(18) 3 ?
Cl4 O28 1.465(18) . ?
Cl4 O28 1.465(18) 3 ?
Cl5 O29 1.370(13) . ?
Cl5 O30 1.390(13) . ?
Cl5 O31 1.540(16) . ?
Cl5 O32 1.414(13) . ?
Cl6 O33 1.443(11) 4_554 ?
Cl6 O33 1.443(11) . ?
Cl6 O34 1.444(11) 4_554 ?
Cl6 O34 1.444(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er2 Er1 Er1 55.383(14) 4_554 4_554 ?
Er2 Er1 Er1 60.862(14) . 4_554 ?
Er2 Er1 Er2 61.272(17) . 4_554 ?
O1 Er1 Er1 99.4(2) . 4_554 ?
O1 Er1 Er2 43.5(2) . . ?
O1 Er1 Er2 98.9(2) . 4_554 ?
O1 Er1 N2 73.4(3) . . ?
O1 Er1 N3 64.4(3) . . ?
O13 Er1 Er1 108.4(2) . 4_554 ?
O13 Er1 Er2 74.9(2) . 4_554 ?
O13 Er1 Er2 132.7(2) . . ?
O13 Er1 O1 139.5(3) . . ?
O13 Er1 N2 74.3(4) . . ?
O13 Er1 N3 126.9(3) . . ?
O13 Er1 O2Q 75.9(3) . 4_554 ?
N2 Er1 Er1 169.1(3) . 4_554 ?
N2 Er1 Er2 116.9(3) . 4_554 ?
N2 Er1 Er2 109.3(3) . . ?
N3 Er1 Er1 111.1(3) . 4_554 ?
N3 Er1 Er2 97.6(3) . . ?
N3 Er1 Er2 158.1(3) . 4_554 ?
N3 Er1 N2 73.5(4) . . ?
O1Q Er1 Er1 75.6(2) . 4_554 ?
O1Q Er1 Er2 41.4(2) . . ?
O1Q Er1 Er2 34.9(2) . 4_554 ?
O1Q Er1 O1 66.7(3) . . ?
O1Q Er1 O13 92.0(3) . . ?
O1Q Er1 N2 93.9(3) . . ?
O1Q Er1 N3 131.0(3) . . ?
O1Q Er1 O2Q 71.7(3) . 4_554 ?
O1Q Er1 O1W 153.3(3) . . ?
O2Q Er1 Er1 34.2(2) . 4_554 ?
O2Q Er1 Er1 32.86(19) 4_554 4_554 ?
O2Q Er1 Er2 38.5(2) 4_554 4_554 ?
O2Q Er1 Er2 80.27(19) 4_554 . ?
O2Q Er1 Er2 42.4(2) . . ?
O2Q Er1 Er2 76.3(2) . 4_554 ?
O2Q Er1 O1 68.7(3) . . ?
O2Q Er1 O1 123.7(3) 4_554 . ?
O2Q Er1 O13 142.5(3) . . ?
O2Q Er1 N2 141.5(4) . . ?
O2Q Er1 N2 146.3(3) 4_554 . ?
O2Q Er1 N3 84.1(4) . . ?
O2Q Er1 N3 138.8(4) 4_554 . ?
O2Q Er1 O1Q 77.5(3) . . ?
O2Q Er1 O2Q 66.6(3) . 4_554 ?
O2Q Er1 O1W 101.6(3) . . ?
O1W Er1 Er1 88.8(3) . 4_554 ?
O1W Er1 Er2 118.6(3) . 4_554 ?
O1W Er1 Er2 144.0(3) . . ?
O1W Er1 O1 138.4(3) . . ?
O1W Er1 O13 72.3(3) . . ?
O1W Er1 N2 102.0(4) . . ?
O1W Er1 N3 74.6(4) . . ?
O1W Er1 O2Q 83.4(3) . 4_554 ?
Er1 Er2 Er3 143.17(2) . . ?
Er1 Er2 Er5 144.45(2) . . ?
Er3 Er2 Er5 63.579(14) . . ?
Br1 Er2 Er1 106.61(2) . . ?
Br1 Er2 Er3 110.20(3) . . ?
Br1 Er2 Er5 54.79(3) . . ?
O1 Er2 Er1 43.3(2) . . ?
O1 Er2 Er3 113.1(2) . . ?
O1 Er2 Er5 114.5(2) . . ?
O1 Er2 Br1 119.5(2) . . ?
O14 Er2 Er1 114.3(2) . . ?
O14 Er2 Er3 42.8(2) . . ?
O14 Er2 Er5 100.7(2) . . ?
O14 Er2 Br1 123.2(2) . . ?
O14 Er2 O1 117.3(3) . . ?
O14 Er2 O2Q 75.0(3) . . ?
O1Q Er2 Er1 82.6(2) 4_554 . ?
O1Q Er2 Er1 39.4(2) . . ?
O1Q Er2 Er3 112.0(2) 4_554 . ?
O1Q Er2 Er3 174.2(2) . . ?
O1Q Er2 Er5 111.2(2) 4_554 . ?
O1Q Er2 Er5 111.7(2) . . ?
O1Q Er2 Br1 67.5(2) . . ?
O1Q Er2 Br1 68.2(2) 4_554 . ?
O1Q Er2 O1 125.9(3) 4_554 . ?
O1Q Er2 O1 65.2(3) . . ?
O1Q Er2 O14 79.6(3) 4_554 . ?
O1Q Er2 O14 143.0(3) . . ?
O1Q Er2 O1Q 72.4(3) 4_554 . ?
O1Q Er2 O2Q 70.3(3) 4_554 . ?
O1Q Er2 O2Q 73.1(3) . . ?
O1Q Er2 O3Q 136.1(3) 4_554 . ?
O1Q Er2 O4Q 92.1(3) 4_554 . ?
O1Q Er2 O5Q 145.6(3) 4_554 . ?
O2Q Er2 Er1 39.49(19) . . ?
O2Q Er2 Er3 111.69(19) . . ?
O2Q Er2 Er5 175.26(19) . . ?
O2Q Er2 Br1 129.20(19) . . ?
O2Q Er2 O1 66.5(3) . . ?
O3Q Er2 Er1 110.11(19) . . ?
O3Q Er2 Er3 83.21(19) . . ?
O3Q Er2 Er5 37.59(19) . . ?
O3Q Er2 Br1 67.87(19) . . ?
O3Q Er2 O1 77.5(3) . . ?
O3Q Er2 O14 126.0(3) . . ?
O3Q Er2 O1Q 91.0(3) . . ?
O3Q Er2 O2Q 144.0(3) . . ?
O3Q Er2 O4Q 72.7(3) . . ?
O4Q Er2 Er1 174.5(2) . . ?
O4Q Er2 Er3 40.9(2) . . ?
O4Q Er2 Er5 36.8(2) . . ?
O4Q Er2 Br1 69.7(2) . . ?
O4Q Er2 O1 141.9(3) . . ?
O4Q Er2 O14 66.1(3) . . ?
O4Q Er2 O1Q 137.2(3) . . ?
O4Q Er2 O2Q 139.7(3) . . ?
O5Q Er2 Er1 111.5(2) . . ?
O5Q Er2 Er3 39.2(2) . . ?
O5Q Er2 Er5 76.0(2) . . ?
O5Q Er2 Br1 130.5(2) . . ?
O5Q Er2 O1 74.1(3) . . ?
O5Q Er2 O14 66.1(3) . . ?
O5Q Er2 O1Q 138.1(3) . . ?
O5Q Er2 O2Q 100.2(3) . . ?
O5Q Er2 O3Q 70.2(3) . . ?
O5Q Er2 O4Q 73.8(3) . . ?
Er2 Er3 Er4 60.808(15) . . ?
Er2 Er3 Er5 59.799(14) . . ?
Er4 Er3 Er5 54.580(14) . . ?
O7 Er3 Er2 124.8(2) . . ?
O7 Er3 Er4 108.2(2) . . ?
O7 Er3 Er5 70.5(2) . . ?
O7 Er3 O9 108.5(4) . . ?
O7 Er3 O14 133.2(3) . . ?
O7 Er3 N20 73.0(3) . . ?
O7 Er3 N21 130.5(3) . . ?
O7 Er3 O2W 64.3(3) . . ?
O9 Er3 Er2 112.4(3) . . ?
O9 Er3 Er4 65.6(2) . . ?
O9 Er3 Er5 114.2(2) . . ?
O9 Er3 O14 117.7(4) . . ?
O9 Er3 N20 131.4(4) . . ?
O9 Er3 N21 70.9(4) . . ?
O14 Er3 Er2 41.55(19) . . ?
O14 Er3 Er4 97.6(2) . . ?
O14 Er3 Er5 96.04(19) . . ?
O14 Er3 N20 71.3(3) . . ?
O14 Er3 N21 63.7(3) . . ?
N20 Er3 Er2 103.6(2) . . ?
N20 Er3 Er4 162.4(3) . . ?
N20 Er3 Er5 111.7(3) . . ?
N21 Er3 Er2 97.5(2) . . ?
N21 Er3 Er4 114.9(3) . . ?
N21 Er3 Er5 157.2(2) . . ?
N21 Er3 N20 73.1(4) . . ?
O4Q Er3 Er2 40.1(2) . . ?
O4Q Er3 Er4 74.7(2) . . ?
O4Q Er3 Er5 34.3(2) . . ?
O4Q Er3 O7 85.1(3) . . ?
O4Q Er3 O9 140.3(3) . . ?
O4Q Er3 O14 64.6(3) . . ?
O4Q Er3 N20 88.0(3) . . ?
O4Q Er3 N21 128.1(3) . . ?
O4Q Er3 O2W 148.3(4) . . ?
O5Q Er3 Er2 39.0(2) . . ?
O5Q Er3 Er4 35.0(2) . . ?
O5Q Er3 Er5 73.0(2) . . ?
O5Q Er3 O7 140.6(3) . . ?
O5Q Er3 O9 73.6(3) . . ?
O5Q Er3 O14 65.0(3) . . ?
O5Q Er3 N20 136.3(3) . . ?
O5Q Er3 N21 88.1(3) . . ?
O5Q Er3 O4Q 72.9(3) . . ?
O5Q Er3 O6Q 68.6(3) . . ?
O5Q Er3 O2W 136.7(4) . . ?
O6Q Er3 Er2 79.8(2) . . ?
O6Q Er3 Er4 35.2(2) . . ?
O6Q Er3 Er5 35.8(2) . . ?
O6Q Er3 O7 73.1(3) . . ?
O6Q Er3 O9 79.3(3) . . ?
O6Q Er3 O14 121.3(3) . . ?
O6Q Er3 N20 140.2(3) . . ?
O6Q Er3 N21 146.5(3) . . ?
O6Q Er3 O4Q 69.0(3) . . ?
O6Q Er3 O2W 107.1(3) . . ?
O2W Er3 Er2 170.4(3) . . ?
O2W Er3 Er4 121.2(3) . . ?
O2W Er3 Er5 129.6(2) . . ?
O2W Er3 O9 63.5(4) . . ?
O2W Er3 O14 131.2(3) . . ?
O2W Er3 N20 75.6(4) . . ?
O2W Er3 N21 73.1(3) . . ?
Er2 Er4 Er3 56.636(14) . . ?
Er5 Er4 Er2 61.397(15) . . ?
Er5 Er4 Er3 63.222(15) . . ?
O2 Er4 Er2 75.2(2) . . ?
O2 Er4 Er3 107.2(2) . . ?
O2 Er4 Er5 133.2(2) . . ?
O2 Er4 O3 141.6(3) . . ?
O2 Er4 N5 74.5(4) . . ?
O2 Er4 N6 127.0(3) . . ?
O3 Er4 Er2 99.5(2) . . ?
O3 Er4 Er3 100.3(2) . . ?
O3 Er4 Er5 43.2(2) . . ?
O3 Er4 N6 64.6(3) . . ?
O10 Er4 Er2 113.6(2) . . ?
O10 Er4 Er3 75.1(3) . . ?
O10 Er4 Er5 132.2(3) . . ?
O10 Er4 O2 79.5(4) . . ?
O10 Er4 O3 134.3(3) . . ?
O10 Er4 N5 112.1(4) . . ?
O10 Er4 N6 73.9(4) . . ?
O10 Er4 O3Q 148.6(3) . . ?
O10 Er4 O5Q 78.4(3) . . ?
O10 Er4 O6Q 89.9(4) . . ?
N5 Er4 Er2 118.1(3) . . ?
N5 Er4 Er3 172.8(3) . . ?
N5 Er4 Er5 110.4(3) . . ?
N5 Er4 O3 75.1(3) . . ?
N5 Er4 N6 74.4(4) . . ?
N6 Er4 Er2 157.8(3) . . ?
N6 Er4 Er3 108.9(3) . . ?
N6 Er4 Er5 97.7(3) . . ?
O3Q Er4 Er2 35.67(19) . . ?
O3Q Er4 Er3 78.4(2) . . ?
O3Q Er4 Er5 41.44(19) . . ?
O3Q Er4 O2 92.7(3) . . ?
O3Q Er4 O3 67.0(3) . . ?
O3Q Er4 N5 94.6(3) . . ?
O3Q Er4 N6 131.6(3) . . ?
O3Q Er4 O5Q 70.3(3) . . ?
O3Q Er4 O6Q 77.8(3) . . ?
O5Q Er4 Er2 35.8(2) . . ?
O5Q Er4 Er3 34.7(2) . . ?
O5Q Er4 Er5 80.1(2) . . ?
O5Q Er4 O2 74.0(3) . . ?
O5Q Er4 O3 123.3(3) . . ?
O5Q Er4 N5 144.1(4) . . ?
O5Q Er4 N6 139.9(4) . . ?
O6Q Er4 Er2 76.3(2) . . ?
O6Q Er4 Er3 35.4(2) . . ?
O6Q Er4 Er5 42.4(2) . . ?
O6Q Er4 O2 142.3(3) . . ?
O6Q Er4 O3 67.4(3) . . ?
O6Q Er4 N5 141.8(3) . . ?
O6Q Er4 N6 83.0(4) . . ?
O6Q Er4 O5Q 68.5(3) . . ?
Er4 Er5 Er2 62.460(15) . . ?
Er4 Er5 Er8 147.53(2) . 4_554 ?
Er8 Er5 Er2 143.18(2) 4_554 . ?
Br1 Er5 Er2 53.40(4) . . ?
Br1 Er5 Er4 106.24(3) . . ?
Br1 Er5 Er8 106.22(3) . 4_554 ?
O3 Er5 Er2 101.3(2) . . ?
O3 Er5 Er4 44.1(2) . . ?
O3 Er5 Er8 115.3(2) . 4_554 ?
O3 Er5 Br1 120.5(2) . . ?
O8 Er5 Er2 116.1(2) . . ?
O8 Er5 Er4 117.1(2) . . ?
O8 Er5 Er8 42.6(2) . 4_554 ?
O8 Er5 Br1 120.8(2) . . ?
O8 Er5 O3 118.7(3) . . ?
O8 Er5 O6Q 76.0(3) . . ?
O8 Er5 O9Q 66.4(3) . 4_554 ?
O8 Er5 O10Q 66.0(3) . 4_554 ?
O3Q Er5 Er2 36.93(19) . . ?
O3Q Er5 Er4 40.07(19) . . ?
O3Q Er5 Er8 170.98(19) . 4_554 ?
O3Q Er5 Br1 66.48(19) . . ?
O3Q Er5 O3 66.8(3) . . ?
O3Q Er5 O8 145.2(3) . . ?
O3Q Er5 O6Q 75.6(3) . . ?
O3Q Er5 O9Q 132.8(3) . 4_554 ?
O3Q Er5 O10Q 139.5(3) . 4_554 ?
O4Q Er5 Er2 37.3(2) . . ?
O4Q Er5 Er4 82.0(2) . . ?
O4Q Er5 Er8 110.5(2) . 4_554 ?
O4Q Er5 Br1 68.9(2) . . ?
O4Q Er5 O3 126.0(3) . . ?
O4Q Er5 O8 79.0(3) . . ?
O4Q Er5 O3Q 72.5(3) . . ?
O4Q Er5 O6Q 69.4(3) . . ?
O4Q Er5 O9Q 91.7(3) . 4_554 ?
O4Q Er5 O10Q 145.0(3) . 4_554 ?
O6Q Er5 Er2 76.6(2) . . ?
O6Q Er5 Er4 41.3(2) . . ?
O6Q Er5 Er8 113.4(2) . 4_554 ?
O6Q Er5 Br1 129.9(2) . . ?
O6Q Er5 O3 67.4(3) . . ?
O6Q Er5 O9Q 140.7(3) . 4_554 ?
O6Q Er5 O10Q 100.9(3) . 4_554 ?
O7Q Er5 Er2 110.74(19) . . ?
O7Q Er5 Er4 110.1(2) . . ?
O7Q Er5 Er8 81.8(2) . 4_554 ?
O7Q Er5 Br1 68.0(2) . . ?
O7Q Er5 O3 77.7(3) . . ?
O7Q Er5 O8 124.4(3) . . ?
O7Q Er5 O3Q 90.3(3) . . ?
O7Q Er5 O4Q 136.9(3) . . ?
O7Q Er5 O6Q 145.0(3) . . ?
O7Q Er5 O9Q 71.1(3) . 4_554 ?
O7Q Er5 O10Q 69.4(3) . 4_554 ?
O9Q Er5 Er2 109.3(2) 4_554 . ?
O9Q Er5 Er4 171.7(2) 4_554 . ?
O9Q Er5 Er8 40.2(2) 4_554 4_554 ?
O9Q Er5 Br1 66.3(2) 4_554 . ?
O9Q Er5 O3 142.1(3) 4_554 . ?
O9Q Er5 O10Q 74.7(3) 4_554 4_554 ?
O10Q Er5 Er2 175.9(2) 4_554 . ?
O10Q Er5 Er4 113.5(2) 4_554 . ?
O10Q Er5 Er8 40.7(2) 4_554 4_554 ?
O10Q Er5 Br1 129.2(2) 4_554 . ?
O10Q Er5 O3 74.7(3) 4_554 . ?
Er7 Er6 Er7 144.42(3) 4_554 . ?
Er7 Er6 Er8 107.977(15) 4_554 4_554 ?
Er7 Er6 Er8 64.250(13) . 4_554 ?
Br1 Er6 Er7 107.792(14) . . ?
Br1 Er6 Er7 107.792(14) . 4_554 ?
Br1 Er6 Er8 101.883(14) . 4_554 ?
O5 Er6 Er7 43.3(2) . . ?
O5 Er6 Er7 114.9(2) 4_554 . ?
O5 Er6 Er7 114.9(2) . 4_554 ?
O5 Er6 Er7 43.3(2) 4_554 4_554 ?
O5 Er6 Er8 102.6(2) . 4_554 ?
O5 Er6 Er8 64.9(2) 4_554 4_554 ?
O5 Er6 Br1 120.1(2) . . ?
O5 Er6 Br1 120.1(2) 4_554 . ?
O5 Er6 O5 119.9(4) 4_554 . ?
O7Q Er6 Er7 40.20(19) . . ?
O7Q Er6 Er7 174.41(19) . 4_554 ?
O7Q Er6 Er7 174.42(19) 4_554 . ?
O7Q Er6 Er7 40.20(19) 4_554 4_554 ?
O7Q Er6 Er8 76.67(19) . 4_554 ?
O7Q Er6 Er8 112.74(19) 4_554 4_554 ?
O7Q Er6 Br1 67.75(19) 4_554 . ?
O7Q Er6 Br1 67.75(19) . . ?
O7Q Er6 O5 141.6(3) 4_554 . ?
O7Q Er6 O5 66.2(3) . . ?
O7Q Er6 O5 66.2(3) 4_554 4_554 ?
O7Q Er6 O5 141.6(3) . 4_554 ?
O7Q Er6 O7Q 135.5(4) 4_554 . ?
O7Q Er6 O8Q 74.6(3) 4_554 4_554 ?
O7Q Er6 O8Q 139.8(3) . 4_554 ?
O7Q Er6 O8Q 139.8(3) 4_554 . ?
O7Q Er6 O8Q 74.6(3) . . ?
O8Q Er6 Er7 40.5(2) 4_554 4_554 ?
O8Q Er6 Er7 111.0(2) . 4_554 ?
O8Q Er6 Er7 40.5(2) . . ?
O8Q Er6 Er7 111.0(2) 4_554 . ?
O8Q Er6 Er8 121.2(2) 4_554 4_554 ?
O8Q Er6 Er8 37.9(2) . 4_554 ?
O8Q Er6 Br1 131.1(2) 4_554 . ?
O8Q Er6 Br1 131.1(2) . . ?
O8Q Er6 O5 67.0(3) 4_554 4_554 ?
O8Q Er6 O5 67.0(3) . . ?
O8Q Er6 O5 74.5(3) 4_554 . ?
O8Q Er6 O5 74.5(3) . 4_554 ?
O8Q Er6 O8Q 97.9(4) . 4_554 ?
O9Q Er6 Er7 109.6(2) . . ?
O9Q Er6 Er7 84.2(2) 4_554 . ?
O9Q Er6 Er7 84.2(2) . 4_554 ?
O9Q Er6 Er7 109.6(2) 4_554 4_554 ?
O9Q Er6 Er8 166.3(2) . 4_554 ?
O9Q Er6 Er8 35.5(2) 4_554 4_554 ?
O9Q Er6 Br1 67.5(2) 4_554 . ?
O9Q Er6 Br1 67.5(2) . . ?
O9Q Er6 O5 77.0(3) . . ?
O9Q Er6 O5 127.4(3) 4_554 . ?
O9Q Er6 O5 77.0(3) 4_554 4_554 ?
O9Q Er6 O5 127.4(3) . 4_554 ?
O9Q Er6 O7Q 90.9(3) 4_554 4_554 ?
O9Q Er6 O7Q 72.2(3) . 4_554 ?
O9Q Er6 O7Q 90.9(3) . . ?
O9Q Er6 O7Q 72.2(3) 4_554 . ?
O9Q Er6 O8Q 144.0(3) 4_554 4_554 ?
O9Q Er6 O8Q 144.0(3) . . ?
O9Q Er6 O8Q 72.2(3) 4_554 . ?
O9Q Er6 O8Q 72.2(3) . 4_554 ?
O9Q Er6 O9Q 135.0(4) 4_554 . ?
Er5 Er7 Er8 55.049(14) . 4_554 ?
Er6 Er7 Er5 61.445(15) . . ?
Er6 Er7 Er8 60.551(12) . 4_554 ?
O4 Er7 Er5 74.6(2) . . ?
O4 Er7 Er6 133.1(2) . . ?
O4 Er7 Er8 107.3(2) . 4_554 ?
O4 Er7 O5 140.8(3) . . ?
O4 Er7 N8 74.8(3) . . ?
O4 Er7 N9 126.7(4) . . ?
O5 Er7 Er5 98.7(2) . . ?
O5 Er7 Er6 43.2(2) . . ?
O5 Er7 Er8 99.0(2) . 4_554 ?
O5 Er7 N8 74.6(3) . . ?
O5 Er7 N9 65.1(4) . . ?
O11 Er7 Er5 118.1(3) . . ?
O11 Er7 Er6 139.2(3) . . ?
O11 Er7 Er8 85.3(3) . 4_554 ?
O11 Er7 O4 75.4(3) . . ?
O11 Er7 O5 136.4(3) . . ?
O11 Er7 N8 104.6(4) . . ?
O11 Er7 N9 72.9(4) . . ?
O11 Er7 O7Q 152.3(3) . . ?
O11 Er7 O8Q 98.1(3) . . ?
O11 Er7 O10Q 82.3(3) . 4_554 ?
N8 Er7 Er5 117.7(3) . . ?
N8 Er7 Er6 110.7(3) . . ?
N8 Er7 Er8 170.1(3) . 4_554 ?
N9 Er7 Er5 158.7(3) . . ?
N9 Er7 Er6 98.0(3) . . ?
N9 Er7 Er8 111.5(3) . 4_554 ?
N9 Er7 N8 73.1(4) . . ?
O7Q Er7 Er5 34.4(2) . . ?
O7Q Er7 Er6 41.0(2) . . ?
O7Q Er7 Er8 74.2(2) . 4_554 ?
O7Q Er7 O4 92.8(3) . . ?
O7Q Er7 O5 66.7(3) . . ?
O7Q Er7 N8 96.1(3) . . ?
O7Q Er7 N9 131.8(4) . . ?
O7Q Er7 O8Q 75.7(3) . . ?
O7Q Er7 O10Q 70.3(3) . 4_554 ?
O8Q Er7 Er5 76.2(2) . . ?
O8Q Er7 Er6 41.1(2) . . ?
O8Q Er7 Er8 35.1(2) . 4_554 ?
O8Q Er7 O4 142.2(3) . . ?
O8Q Er7 O5 67.3(3) . . ?
O8Q Er7 N8 141.3(3) . . ?
O8Q Er7 N9 84.4(4) . . ?
O8Q Er7 O10Q 68.3(3) . 4_554 ?
O10Q Er7 Er5 37.6(2) 4_554 . ?
O10Q Er7 Er6 80.5(2) 4_554 . ?
O10Q Er7 Er8 33.8(2) 4_554 4_554 ?
O10Q Er7 O4 74.0(3) 4_554 . ?
O10Q Er7 O5 123.7(3) 4_554 . ?
O10Q Er7 N8 145.1(4) 4_554 . ?
O10Q Er7 N9 139.9(4) 4_554 . ?
Er5 Er8 Er6 61.803(15) 4_554 . ?
Er5 Er8 Er7 61.257(15) 4_554 4_554 ?
Er6 Er8 Er7 55.197(12) . 4_554 ?
O6 Er8 Er5 135.2(2) . 4_554 ?
O6 Er8 Er6 76.2(2) . . ?
O6 Er8 Er7 107.6(2) . 4_554 ?
O6 Er8 O8 144.2(3) . 4_554 ?
O6 Er8 N11 74.7(4) . . ?
O6 Er8 N12 122.7(3) . . ?
O6 Er8 O8Q 74.4(3) . 4_554 ?
O8 Er8 Er5 41.8(2) 4_554 4_554 ?
O8 Er8 Er6 99.0(2) 4_554 . ?
O8 Er8 Er7 97.5(2) 4_554 4_554 ?
O8 Er8 N11 74.6(4) 4_554 . ?
O8 Er8 N12 64.2(3) 4_554 . ?
N11 Er8 Er5 106.1(3) . 4_554 ?
N11 Er8 Er6 112.3(3) . . ?
N11 Er8 Er7 164.7(3) . 4_554 ?
N12 Er8 Er5 99.2(3) . 4_554 ?
N12 Er8 Er6 160.8(3) . . ?
N12 Er8 Er7 115.2(3) . 4_554 ?
N12 Er8 N11 73.6(4) . . ?
O8Q Er8 Er5 80.9(2) 4_554 4_554 ?
O8Q Er8 Er6 37.3(2) 4_554 . ?
O8Q Er8 Er7 34.0(2) 4_554 4_554 ?
O8Q Er8 O8 122.6(3) 4_554 4_554 ?
O8Q Er8 N11 141.5(3) 4_554 . ?
O8Q Er8 N12 143.9(4) 4_554 . ?
O9Q Er8 Er5 42.2(2) . 4_554 ?
O9Q Er8 Er6 35.2(2) . . ?
O9Q Er8 Er7 76.2(2) . 4_554 ?
O9Q Er8 O6 93.9(3) . . ?
O9Q Er8 O8 67.3(3) . 4_554 ?
O9Q Er8 N11 88.6(4) . . ?
O9Q Er8 N12 131.2(3) . . ?
O9Q Er8 O8Q 71.2(3) . 4_554 ?
O9Q Er8 O10Q 78.0(3) . . ?
O9Q Er8 O3W 149.4(3) . . ?
O10Q Er8 Er5 42.4(2) . 4_554 ?
O10Q Er8 Er6 76.01(19) . . ?
O10Q Er8 Er7 34.0(2) . 4_554 ?
O10Q Er8 O6 141.6(3) . . ?
O10Q Er8 O8 66.6(3) . 4_554 ?
O10Q Er8 N11 141.2(4) . . ?
O10Q Er8 N12 88.2(3) . . ?
O10Q Er8 O8Q 67.4(3) . 4_554 ?
O3W Er8 Er5 132.2(3) . 4_554 ?
O3W Er8 Er6 114.7(2) . . ?
O3W Er8 Er7 78.1(3) . 4_554 ?
O3W Er8 O6 78.3(3) . . ?
O3W Er8 O8 132.9(3) . 4_554 ?
O3W Er8 N11 117.0(4) . . ?
O3W Er8 N12 75.4(3) . . ?
O3W Er8 O8Q 78.2(3) . 4_554 ?
O3W Er8 O10Q 89.8(3) . . ?
Er2 Br1 Er2 72.95(5) . 4_554 ?
Er2 Br1 Er5 71.817(19) . . ?
Er2 Br1 Er5 144.77(6) . 4_554 ?
Er2 Br1 Er5 144.77(6) 4_554 . ?
Er2 Br1 Er5 71.815(19) 4_554 4_554 ?
Er2 Br1 Er6 143.52(2) 4_554 . ?
Er2 Br1 Er6 143.52(2) . . ?
Er5 Br1 Er5 143.42(7) . 4_554 ?
Er6 Br1 Er5 71.71(4) . . ?
Er6 Br1 Er5 71.71(4) . 4_554 ?
Er1 O1 Er2 93.2(3) . . ?
C1 O1 Er1 123.3(7) . . ?
C1 O1 Er2 136.9(7) . . ?
C1 O2 Er4 129.6(8) . . ?
Er5 O3 Er4 92.7(3) . . ?
C7 O3 Er4 120.7(8) . . ?
C7 O3 Er5 140.0(8) . . ?
C7 O4 Er7 128.6(8) . . ?
Er6 O5 Er7 93.5(3) . . ?
C13 O5 Er6 135.1(8) . . ?
C13 O5 Er7 123.2(8) . . ?
C13 O6 Er8 127.3(8) . . ?
C42 O7 Er3 134.1(8) . . ?
Er5 O8 Er8 95.5(3) . 4_554 ?
C42 O8 Er5 137.0(9) . . ?
C42 O8 Er8 124.8(8) . 4_554 ?
C25 O9 Er3 138.1(9) . . ?
C25 O10 Er4 133.1(11) . . ?
C31 O11 Er7 152.8(10) . . ?
C19 O13 Er1 129.5(8) . . ?
Er2 O14 Er3 95.6(3) . . ?
C19 O14 Er2 137.6(8) 4_554 . ?
C19 O14 Er3 123.7(8) 4_554 . ?
C5 N1 H1 125.3 . . ?
C5 N1 C6 109.5(13) . . ?
C6 N1 H1 125.3 . . ?
C4 N2 Er1 132.7(9) . . ?
C6 N2 Er1 121.4(10) . . ?
C6 N2 C4 104.7(12) . . ?
Er1 N3 H3A 108.9 . . ?
Er1 N3 H3B 108.9 . . ?
H3A N3 H3B 107.7 . . ?
C2 N3 Er1 113.5(8) . . ?
C2 N3 H3A 108.9 . . ?
C2 N3 H3B 108.9 . . ?
C11 N4 H4 125.9 . . ?
C12 N4 H4 125.9 . . ?
C12 N4 C11 108.2(12) . . ?
C10 N5 Er4 132.5(9) . . ?
C12 N5 Er4 122.8(9) . . ?
C12 N5 C10 102.8(11) . . ?
Er4 N6 H6A 108.7 . . ?
Er4 N6 H6B 108.7 . . ?
H6A N6 H6B 107.6 . . ?
C8 N6 Er4 114.2(8) . . ?
C8 N6 H6A 108.7 . . ?
C8 N6 H6B 108.7 . . ?
C17 N7 H7 125.1 . . ?
C18 N7 H7 125.1 . . ?
C18 N7 C17 109.7(12) . . ?
C16 N8 Er7 132.2(10) . . ?
C18 N8 Er7 122.9(10) . . ?
C18 N8 C16 103.2(12) . . ?
Er7 N9 H9A 108.5 . . ?
Er7 N9 H9B 108.5 . . ?
H9A N9 H9B 107.5 . . ?
C14 N9 Er7 115.1(8) . . ?
C14 N9 H9A 108.5 . . ?
C14 N9 H9B 108.5 . . ?
C23 N10 H10 126.4 . . ?
C24 N10 H10 126.4 . . ?
C24 N10 C23 107.2(14) . . ?
C22 N11 Er8 132.1(10) . . ?
C24 N11 Er8 122.5(10) . . ?
C24 N11 C22 104.8(13) . . ?
Er8 N12 H12A 108.4 . . ?
Er8 N12 H12B 108.4 . . ?
H12A N12 H12B 107.5 . . ?
C20 N12 Er8 115.4(8) . . ?
C20 N12 H12A 108.4 . . ?
C20 N12 H12B 108.4 . . ?
C29 N13 H13 126.2 . . ?
C29 N13 C30 107.6(18) . . ?
C30 N13 H13 126.2 . . ?
C29 N14 C28 103.1(16) . . ?
H15A N15 H15B 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
C26 N15 H15A 109.5 . . ?
C26 N15 H15B 109.5 . . ?
C26 N15 H15C 109.5 . . ?
C35 N16 H16 129.1 . . ?
C35 N16 C36 102(2) . . ?
C36 N16 H16 129.1 . . ?
C34 N17 C36 111(2) . . ?
H18A N18 H18B 109.5 . . ?
H18A N18 H18C 109.5 . . ?
H18B N18 H18C 109.5 . . ?
C32 N18 H18A 109.5 . . ?
C32 N18 H18B 109.5 . . ?
C32 N18 H18C 109.5 . . ?
C40 N19 H19 126.1 . . ?
C41 N19 H19 126.1 . . ?
C41 N19 C40 107.8(12) . . ?
C39 N20 Er3 132.4(9) . . ?
C41 N20 Er3 123.3(9) . . ?
C41 N20 C39 103.9(11) . . ?
Er3 N21 H21A 108.4 . . ?
Er3 N21 H21B 108.4 . . ?
H21A N21 H21B 107.4 . . ?
C37 N21 Er3 115.7(8) . . ?
C37 N21 H21A 108.4 . . ?
C37 N21 H21B 108.4 . . ?
O1 C1 C2 116.0(11) . . ?
O2 C1 O1 122.2(11) . . ?
O2 C1 C2 121.9(11) . . ?
N3 C2 C1 110.7(11) . . ?
N3 C2 H2 107.9 . . ?
N3 C2 C3 112.1(12) . . ?
C1 C2 H2 107.9 . . ?
C1 C2 C3 110.3(11) . . ?
C3 C2 H2 107.9 . . ?
C2 C3 H3C 108.8 . . ?
C2 C3 H3D 108.8 . . ?
H3C C3 H3D 107.7 . . ?
C4 C3 C2 113.8(12) . . ?
C4 C3 H3C 108.8 . . ?
C4 C3 H3D 108.8 . . ?
N2 C4 C3 124.8(13) . . ?
C5 C4 N2 108.9(13) . . ?
C5 C4 C3 126.2(14) . . ?
N1 C5 C4 106.6(14) . . ?
N1 C5 H5 126.7 . . ?
C4 C5 H5 126.7 . . ?
N1 C6 H6 124.8 . . ?
N2 C6 N1 110.3(14) . . ?
N2 C6 H6 124.8 . . ?
O3 C7 O4 120.3(12) . . ?
O3 C7 C8 119.6(11) . . ?
O4 C7 C8 120.1(11) . . ?
N6 C8 C7 108.5(10) . . ?
N6 C8 H8 109.0 . . ?
N6 C8 C9 110.5(12) . . ?
C7 C8 H8 109.0 . . ?
C7 C8 C9 110.9(11) . . ?
C9 C8 H8 109.0 . . ?
C8 C9 H9C 108.4 . . ?
C8 C9 H9D 108.4 . . ?
H9C C9 H9D 107.5 . . ?
C10 C9 C8 115.4(11) . . ?
C10 C9 H9C 108.4 . . ?
C10 C9 H9D 108.4 . . ?
N5 C10 C9 123.9(13) . . ?
C11 C10 N5 110.4(13) . . ?
C11 C10 C9 125.7(12) . . ?
N4 C11 H11 127.0 . . ?
C10 C11 N4 105.9(13) . . ?
C10 C11 H11 127.0 . . ?
N4 C12 N5 112.5(12) . . ?
N4 C12 H12 123.7 . . ?
N5 C12 H12 123.7 . . ?
O5 C13 C14 117.1(12) . . ?
O6 C13 O5 123.7(12) . . ?
O6 C13 C14 118.9(11) . . ?
N9 C14 C13 108.1(11) . . ?
N9 C14 H14 109.0 . . ?
N9 C14 C15 109.6(12) . . ?
C13 C14 H14 109.0 . . ?
C13 C14 C15 111.9(11) . . ?
C15 C14 H14 109.0 . . ?
C14 C15 H15D 108.6 . . ?
C14 C15 H15E 108.6 . . ?
H15D C15 H15E 107.6 . . ?
C16 C15 C14 114.6(12) . . ?
C16 C15 H15D 108.6 . . ?
C16 C15 H15E 108.6 . . ?
N8 C16 C15 125.7(13) . . ?
N8 C16 C17 108.6(14) . . ?
C17 C16 C15 125.7(14) . . ?
N7 C17 C16 105.7(13) . . ?
N7 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
N7 C18 N8 112.7(13) . . ?
N7 C18 H18 123.7 . . ?
N8 C18 H18 123.7 . . ?
O13 C19 O14 125.4(11) . 4_554 ?
O13 C19 C37 118.8(11) . 4_554 ?
O14 C19 C37 115.8(11) 4_554 4_554 ?
N12 C20 H20 109.6 . . ?
N12 C20 C21 111.2(12) . . ?
N12 C20 C42 107.8(10) . 4_554 ?
C21 C20 H20 109.6 . . ?
C21 C20 C42 109.0(11) . 4_554 ?
C42 C20 H20 109.6 4_554 . ?
C20 C21 H21C 107.7 . . ?
C20 C21 H21D 107.7 . . ?
H21C C21 H21D 107.1 . . ?
C22 C21 C20 118.4(12) . . ?
C22 C21 H21C 107.7 . . ?
C22 C21 H21D 107.7 . . ?
N11 C22 C21 124.3(13) . . ?
C23 C22 N11 108.6(15) . . ?
C23 C22 C21 127.0(15) . . ?
N10 C23 H23 126.5 . . ?
C22 C23 N10 107.0(15) . . ?
C22 C23 H23 126.5 . . ?
N10 C24 H24 123.9 . . ?
N11 C24 N10 112.2(14) . . ?
N11 C24 H24 123.9 . . ?
O9 C25 C26 117.1(15) . . ?
O10 C25 O9 127.0(15) . . ?
O10 C25 C26 115.9(16) . . ?
N15 C26 C25 111.9(15) . . ?
N15 C26 H26 107.9 . . ?
N15 C26 C27 108.4(14) . . ?
C25 C26 H26 107.9 . . ?
C27 C26 C25 112.7(15) . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C26 C27 C28 116.4(13) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
N14 C28 C27 126.2(15) . . ?
C30 C28 N14 112.4(16) . . ?
C30 C28 C27 121.3(15) . . ?
N13 C29 H29 123.4 . . ?
N14 C29 N13 113.1(18) . . ?
N14 C29 H29 123.4 . . ?
N13 C30 H30 128.1 . . ?
C28 C30 N13 103.8(17) . . ?
C28 C30 H30 128.1 . . ?
O11 C31 C32 116.7(14) . . ?
O12 C31 O11 124.0(13) . . ?
O12 C31 C32 119.2(13) . . ?
N18 C32 C31 113.2(14) . . ?
N18 C32 H32 108.5 . . ?
N18 C32 C33 108.8(16) . . ?
C31 C32 H32 108.5 . . ?
C31 C32 C33 109.4(14) . . ?
C33 C32 H32 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.8(18) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
N17 C34 C33 124(3) . . ?
C35 C34 N17 103(2) . . ?
C35 C34 C33 133(3) . . ?
N16 C35 H35 121.3 . . ?
C34 C35 N16 117(2) . . ?
C34 C35 H35 121.3 . . ?
N16 C36 H36 126.7 . . ?
N17 C36 N16 107(2) . . ?
N17 C36 H36 126.7 . . ?
N21 C37 C19 109.9(10) . 4_554 ?
N21 C37 H37 109.1 . . ?
N21 C37 C38 110.5(11) . . ?
C19 C37 H37 109.1 4_554 . ?
C38 C37 C19 109.0(11) . 4_554 ?
C38 C37 H37 109.1 . . ?
C37 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
C37 C38 C39 115.7(11) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
N20 C39 C38 123.9(12) . . ?
C40 C39 N20 109.7(12) . . ?
C40 C39 C38 126.4(13) . . ?
N19 C40 C39 106.1(12) . . ?
N19 C40 H40 127.0 . . ?
C39 C40 H40 127.0 . . ?
N19 C41 H41 123.7 . . ?
N20 C41 N19 112.5(13) . . ?
N20 C41 H41 123.7 . . ?
O7 C42 O8 124.5(12) . . ?
O7 C42 C20 119.2(11) . 4_554 ?
O8 C42 C20 116.2(11) . 4_554 ?
Er1 O1Q Er2 110.6(3) . 4_554 ?
Er1 O1Q Er2 99.2(3) . . ?
Er1 O1Q H1Q 113.4 . . ?
Er2 O1Q Er2 105.8(3) 4_554 . ?
Er2 O1Q H1Q 113.4 4_554 . ?
Er2 O1Q H1Q 113.4 . . ?
Er1 O2Q Er1 113.0(3) . 4_554 ?
Er1 O2Q Er2 104.1(3) 4_554 . ?
Er1 O2Q Er2 98.1(3) . . ?
Er1 O2Q H2Q 113.5 . . ?
Er1 O2Q H2Q 113.5 4_554 . ?
Er2 O2Q H2Q 113.5 . . ?
Er2 O3Q Er5 105.5(3) . . ?
Er2 O3Q H3Q 114.1 . . ?
Er4 O3Q Er2 109.2(3) . . ?
Er4 O3Q Er5 98.5(3) . . ?
Er4 O3Q H3Q 114.1 . . ?
Er5 O3Q H3Q 114.1 . . ?
Er2 O4Q Er3 99.1(3) . . ?
Er2 O4Q H4Q 113.5 . . ?
Er3 O4Q H4Q 113.5 . . ?
Er5 O4Q Er2 106.0(3) . . ?
Er5 O4Q Er3 110.3(3) . . ?
Er5 O4Q H4Q 113.5 . . ?
Er2 O5Q Er3 101.8(3) . . ?
Er2 O5Q Er4 107.9(3) . . ?
Er2 O5Q H5Q 112.1 . . ?
Er3 O5Q Er4 110.3(3) . . ?
Er3 O5Q H5Q 112.1 . . ?
Er4 O5Q H5Q 112.1 . . ?
Er3 O6Q Er5 109.1(3) . . ?
Er3 O6Q H6Q 113.5 . . ?
Er4 O6Q Er3 109.4(3) . . ?
Er4 O6Q Er5 96.3(3) . . ?
Er4 O6Q H6Q 113.5 . . ?
Er5 O6Q H6Q 113.5 . . ?
Er5 O7Q Er6 107.9(3) . . ?
Er5 O7Q Er7 111.0(3) . . ?
Er5 O7Q H7Q 112.8 . . ?
Er6 O7Q H7Q 112.8 . . ?
Er7 O7Q Er6 98.8(3) . . ?
Er7 O7Q H7Q 112.8 . . ?
Er6 O8Q Er8 104.8(3) . 4_554 ?
Er6 O8Q H8Q 113.8 . . ?
Er7 O8Q Er6 98.4(3) . . ?
Er7 O8Q Er8 110.9(4) . 4_554 ?
Er7 O8Q H8Q 113.8 . . ?
Er8 O8Q H8Q 113.8 4_554 . ?
Er5 O9Q H9Q 114.1 4_554 . ?
Er6 O9Q Er5 106.1(3) . 4_554 ?
Er6 O9Q Er8 109.2(3) . . ?
Er6 O9Q H9Q 114.1 . . ?
Er8 O9Q Er5 97.7(3) . 4_554 ?
Er8 O9Q H9Q 114.1 . . ?
Er5 O10Q H10Q 113.5 4_554 . ?
Er7 O10Q Er5 105.9(3) 4_554 4_554 ?
Er7 O10Q H10Q 113.5 4_554 . ?
Er8 O10Q Er5 96.9(3) . 4_554 ?
Er8 O10Q Er7 112.1(4) . 4_554 ?
Er8 O10Q H10Q 113.5 . . ?
Er1 O1W H1WA 109.5 . . ?
Er1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
Er3 O2W H2WA 108.3 . . ?
Er3 O2W H2WB 109.9 . . ?
H2WA O2W H2WB 104.5 . . ?
Er8 O3W H3WA 109.2 . . ?
Er8 O3W H3WB 109.6 . . ?
H3WA O3W H3WB 104.6 . . ?
O15 Cl1 O17 112.8(9) . . ?
O16 Cl1 O15 110.3(11) . . ?
O16 Cl1 O17 105.2(10) . . ?
O16 Cl1 O18 104.3(8) . . ?
O18 Cl1 O15 111.3(8) . . ?
O18 Cl1 O17 112.4(7) . . ?
O19 Cl2 O20 116(2) . . ?
O19 Cl2 O21 115(2) . . ?
O19 Cl2 O22 106(2) . . ?
O20 Cl2 O22 101(2) . . ?
O21 Cl2 O20 114(2) . . ?
O21 Cl2 O22 102.2(19) . . ?
O23 Cl3 O24 114(2) . . ?
O23 Cl3 O25 118(2) . . ?
O23 Cl3 O26 103(2) . . ?
O24 Cl3 O25 103(2) . . ?
O26 Cl3 O24 105(2) . . ?
O26 Cl3 O25 112(2) . . ?
O27 Cl4 O27 130(3) 3 . ?
O27 Cl4 O28 107.2(16) . 3 ?
O27 Cl4 O28 101.9(16) . . ?
O27 Cl4 O28 107.2(16) 3 . ?
O27 Cl4 O28 102.0(16) 3 3 ?
O28 Cl4 O28 107(2) . 3 ?
O29 Cl5 O30 116.3(10) . . ?
O29 Cl5 O31 103.9(13) . . ?
O29 Cl5 O32 114.8(10) . . ?
O30 Cl5 O31 103.4(13) . . ?
O30 Cl5 O32 113.4(10) . . ?
O32 Cl5 O31 102.9(12) . . ?
O33 Cl6 O33 107.3(11) 4_554 . ?
O33 Cl6 O34 111.1(8) 4_554 . ?
O33 Cl6 O34 108.0(8) . . ?
O33 Cl6 O34 111.1(8) . 4_554 ?
O33 Cl6 O34 108.0(8) 4_554 4_554 ?
O34 Cl6 O34 111.3(12) 4_554 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 O2 172.7(9) . . . . ?
Er1 O1 C1 C2 -6.1(15) . . . . ?
Er1 O13 C19 O14 11(2) . . . 4_554 ?
Er1 O13 C19 C37 -167.9(8) . . . 4_554 ?
Er1 N2 C4 C3 15(2) . . . . ?
Er1 N2 C4 C5 -165.5(10) . . . . ?
Er1 N2 C6 N1 167.8(10) . . . . ?
Er1 N3 C2 C1 37.8(13) . . . . ?
Er1 N3 C2 C3 -85.8(11) . . . . ?
Er2 O1 C1 O2 -44.3(19) . . . . ?
Er2 O1 C1 C2 136.9(10) . . . . ?
Er3 O7 C42 O8 12(2) . . . . ?
Er3 O7 C42 C20 -170.8(9) . . . 4_554 ?
Er3 O9 C25 O10 13(3) . . . . ?
Er3 O9 C25 C26 -166.3(11) . . . . ?
Er3 N20 C39 C38 7.4(18) . . . . ?
Er3 N20 C39 C40 -171.3(9) . . . . ?
Er3 N20 C41 N19 171.7(9) . . . . ?
Er3 N21 C37 C19 34.6(12) . . . 4_554 ?
Er3 N21 C37 C38 -85.8(10) . . . . ?
Er4 O2 C1 O1 11.1(18) . . . . ?
Er4 O2 C1 C2 -170.2(9) . . . . ?
Er4 O3 C7 O4 171.9(8) . . . . ?
Er4 O3 C7 C8 -7.2(15) . . . . ?
Er4 O10 C25 O9 -1(3) . . . . ?
Er4 O10 C25 C26 178.2(10) . . . . ?
Er4 N5 C10 C9 16(2) . . . . ?
Er4 N5 C10 C11 -166.0(9) . . . . ?
Er4 N5 C12 N4 169.5(9) . . . . ?
Er4 N6 C8 C7 37.5(13) . . . . ?
Er4 N6 C8 C9 -84.3(11) . . . . ?
Er5 O3 C7 O4 -45.8(19) . . . . ?
Er5 O3 C7 C8 135.1(11) . . . . ?
Er5 O8 C42 O7 -34(2) . . . . ?
Er5 O8 C42 C20 148.7(10) . . . 4_554 ?
Er6 O5 C13 O6 -49.4(19) . . . . ?
Er6 O5 C13 C14 137.4(10) . . . . ?
Er7 O4 C7 O3 7.4(17) . . . . ?
Er7 O4 C7 C8 -173.5(8) . . . . ?
Er7 O5 C13 O6 171.2(10) . . . . ?
Er7 O5 C13 C14 -2.0(16) . . . . ?
Er7 O11 C31 O12 -81(3) . . . . ?
Er7 O11 C31 C32 102(2) . . . . ?
Er7 N8 C16 C15 17(2) . . . . ?
Er7 N8 C16 C17 -164.7(10) . . . . ?
Er7 N8 C18 N7 167.2(10) . . . . ?
Er7 N9 C14 C13 37.1(14) . . . . ?
Er7 N9 C14 C15 -85.2(11) . . . . ?
Er8 O6 C13 O5 14.4(19) . . . . ?
Er8 O6 C13 C14 -172.6(9) . . . . ?
Er8 O8 C42 O7 169.2(10) 4_554 . . . ?
Er8 O8 C42 C20 -7.8(16) 4_554 . . 4_554 ?
Er8 N11 C22 C21 7(2) . . . . ?
Er8 N11 C22 C23 -175.3(11) . . . . ?
Er8 N11 C24 N10 174.9(11) . . . . ?
Er8 N12 C20 C21 -83.3(11) . . . . ?
Er8 N12 C20 C42 36.1(14) . . . 4_554 ?
O1 C1 C2 N3 -21.5(16) . . . . ?
O1 C1 C2 C3 103.2(14) . . . . ?
O2 C1 C2 N3 159.6(12) . . . . ?
O2 C1 C2 C3 -75.7(16) . . . . ?
O3 C7 C8 N6 -20.3(16) . . . . ?
O3 C7 C8 C9 101.2(14) . . . . ?
O4 C7 C8 N6 160.6(11) . . . . ?
O4 C7 C8 C9 -77.9(15) . . . . ?
O5 C13 C14 N9 -23.1(16) . . . . ?
O5 C13 C14 C15 97.8(14) . . . . ?
O6 C13 C14 N9 163.4(12) . . . . ?
O6 C13 C14 C15 -75.7(16) . . . . ?
O9 C25 C26 N15 172.3(14) . . . . ?
O9 C25 C26 C27 -65(2) . . . . ?
O10 C25 C26 N15 -7(2) . . . . ?
O10 C25 C26 C27 115.4(18) . . . . ?
O11 C31 C32 N18 -10(2) . . . . ?
O11 C31 C32 C33 111.6(18) . . . . ?
O12 C31 C32 N18 173.8(17) . . . . ?
O12 C31 C32 C33 -65(2) . . . . ?
N2 C4 C5 N1 -1.5(16) . . . . ?
N3 C2 C3 C4 67.4(15) . . . . ?
N5 C10 C11 N4 -0.1(16) . . . . ?
N6 C8 C9 C10 67.2(15) . . . . ?
N8 C16 C17 N7 -0.8(17) . . . . ?
N9 C14 C15 C16 65.2(15) . . . . ?
N11 C22 C23 N10 3.8(18) . . . . ?
N12 C20 C21 C22 61.1(15) . . . . ?
N14 C28 C30 N13 1(2) . . . . ?
N15 C26 C27 C28 64.1(18) . . . . ?
N17 C34 C35 N16 1(3) . . . . ?
N18 C32 C33 C34 -59(3) . . . . ?
N20 C39 C40 N19 -0.1(16) . . . . ?
N21 C37 C38 C39 69.0(14) . . . . ?
C1 C2 C3 C4 -56.5(16) . . . . ?
C2 C3 C4 N2 -29(2) . . . . ?
C2 C3 C4 C5 151.4(14) . . . . ?
C3 C4 C5 N1 178.3(13) . . . . ?
C4 N2 C6 N1 -1.1(17) . . . . ?
C5 N1 C6 N2 0.2(18) . . . . ?
C6 N1 C5 C4 0.8(17) . . . . ?
C6 N2 C4 C3 -178.2(13) . . . . ?
C6 N2 C4 C5 1.6(16) . . . . ?
C7 C8 C9 C10 -53.2(16) . . . . ?
C8 C9 C10 N5 -30.5(19) . . . . ?
C8 C9 C10 C11 151.6(14) . . . . ?
C9 C10 C11 N4 178.1(13) . . . . ?
C10 N5 C12 N4 3.6(16) . . . . ?
C11 N4 C12 N5 -3.8(17) . . . . ?
C12 N4 C11 C10 2.3(16) . . . . ?
C12 N5 C10 C9 179.7(13) . . . . ?
C12 N5 C10 C11 -2.1(15) . . . . ?
C13 C14 C15 C16 -54.8(16) . . . . ?
C14 C15 C16 N8 -30(2) . . . . ?
C14 C15 C16 C17 151.8(15) . . . . ?
C15 C16 C17 N7 177.4(14) . . . . ?
C16 N8 C18 N7 0.3(17) . . . . ?
C17 N7 C18 N8 -0.9(19) . . . . ?
C18 N7 C17 C16 1.0(18) . . . . ?
C18 N8 C16 C15 -177.9(14) . . . . ?
C18 N8 C16 C17 0.3(16) . . . . ?
C19 C37 C38 C39 -51.9(15) 4_554 . . . ?
C20 C21 C22 N11 -21(2) . . . . ?
C20 C21 C22 C23 161.7(15) . . . . ?
C21 C22 C23 N10 -178.9(14) . . . . ?
C22 N11 C24 N10 2.3(19) . . . . ?
C23 N10 C24 N11 0(2) . . . . ?
C24 N10 C23 C22 -2(2) . . . . ?
C24 N11 C22 C21 178.8(14) . . . . ?
C24 N11 C22 C23 -3.8(17) . . . . ?
C25 C26 C27 C28 -60(2) . . . . ?
C26 C27 C28 N14 84(2) . . . . ?
C26 C27 C28 C30 -92(2) . . . . ?
C27 C28 C30 N13 176.4(15) . . . . ?
C28 N14 C29 N13 0(2) . . . . ?
C29 N13 C30 C28 0(2) . . . . ?
C29 N14 C28 C27 -176.2(15) . . . . ?
C29 N14 C28 C30 -1(2) . . . . ?
C30 N13 C29 N14 0(2) . . . . ?
C31 C32 C33 C34 177(2) . . . . ?
C32 C33 C34 N17 123(3) . . . . ?
C32 C33 C34 C35 -57(4) . . . . ?
C33 C34 C35 N16 -180(3) . . . . ?
C34 N17 C36 N16 4(3) . . . . ?
C35 N16 C36 N17 -3(3) . . . . ?
C36 N16 C35 C34 1(3) . . . . ?
C36 N17 C34 C33 178(2) . . . . ?
C36 N17 C34 C35 -3(2) . . . . ?
C37 C38 C39 N20 -27.9(18) . . . . ?
C37 C38 C39 C40 150.5(14) . . . . ?
C38 C39 C40 N19 -178.8(12) . . . . ?
C39 N20 C41 N19 -1.3(15) . . . . ?
C40 N19 C41 N20 1.3(17) . . . . ?
C41 N19 C40 C39 -0.7(16) . . . . ?
C41 N20 C39 C38 179.6(12) . . . . ?
C41 N20 C39 C40 0.8(15) . . . . ?
C42 C20 C21 C22 -57.5(16) 4_554 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.967(14)
2 0.033(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_er12i2_sq
_database_code_depnum_ccdc_archive 'CCDC 2015736'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H120 Er12 N24 O52, 2(I), 14(O), 10(Cl O4)'
_chemical_formula_sum            'C48 H120 Cl10 Er12 I2 N24 O106'
_chemical_formula_weight         5345.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   21.9494(8)
_cell_length_b                   21.9494(8)
_cell_length_c                   18.7742(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9045.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    6.085
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.7858.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8341
_reflns_number_total             9277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 3479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+17.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C11-N6 = N6-C12 = N5-C12 = N5-C10 = C11-C10
 1.37 with sigma of 0.02
 C6-N3 = C4-N3 = C4-C5 = N2-C5 = C6-N2
 1.37 with sigma of 0.02
 C12-C11 = N6-N5
 2.2 with sigma of 0.04
 N6-C10 = C11-N5
 2.2 with sigma of 0.04
 C6-C5 = N2-N3
 2.2 with sigma of 0.04
 C5-N3 = C6-C4
 2.2 with sigma of 0.04
 O8W-O7W
 3 with sigma of 0.04
 O5-O8W
 3 with sigma of 0.04
 O8W-O6
 3 with sigma of 0.04
 O6-O8W
 3.5 with sigma of 0.04
 H6_$1-H2A
 2.5 with sigma of 0.04
 O5_$2-O5
 2.65 with sigma of 0.04
 Er2-H5WA \\sim Er2-H5WB
 with sigma of 0.02
 Cl2-O10 \\sim Cl2-O7 \\sim Cl2-O9 \\sim Cl2-O8
 with sigma of 0.02
 O10-O9 \\sim O7-O8 \\sim O10-O8 \\sim O7-O9 \\sim O10-O7 \\sim O9-O8
 with sigma of 0.04
 Cl3-O11 \\sim Cl3-O12 \\sim Cl3-O13 \\sim Cl3-O14
 with sigma of 0.02
 O11-O13 \\sim O12-O14 \\sim O11-O14 \\sim O12-O13 \\sim O11-O12 \\sim O13-O14
 with sigma of 0.04
3. Restrained planarity
 N6, C12, N5, C10, C11
 with sigma of 0.1
 N3, C6, N2, C5, C4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N6 \\sim C12 \\sim N5 \\sim C10 \\sim C11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C4 \\sim N3 \\sim C6 \\sim N2 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Cl2 \\sim O10 \\sim O7 \\sim O9 \\sim O8: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O11 \\sim O12 \\sim O13 \\sim O14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim Cl1 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O12) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl2, O10, O7, O9, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O11, O12, O13, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O3W(H3WA,H3WB), O5W(H5WA,H5WB)
6.b Rotating group:
 O4W(H4WA,H4WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB)
6.c Ternary CH refined with riding coordinates:
 O1Q(H1Q), O3Q(H3Q), O4Q(H4Q), O2Q(H2Q), C8(H8), C2(H2)
6.d Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B), C9(H9A,H9B), C3(H3A,H3B)
6.e Aromatic/amide H refined with riding coordinates:
 C12(H12), N6(H6), C11(H11), C6(H6A), C5(H5), N2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.60734(2) -0.05908(2) -0.32495(3) 0.03661(12) Uani 1 1 d . . . . .
Er2 Er -0.54532(2) -0.19621(2) -0.42335(3) 0.04072(13) Uani 1 1 d D . . . .
Er3 Er -0.56620(2) -0.18881(2) -0.22565(3) 0.04571(14) Uani 1 1 d . . . . .
O1Q O -0.4940(4) -0.1990(3) -0.3150(4) 0.0426(16) Uani 1 1 d . . . . .
H1Q H -0.467037 -0.235394 -0.309228 0.051 Uiso 1 1 calc R U . . .
O3Q O -0.5925(4) 0.0266(3) -0.2532(4) 0.0419(17) Uani 1 1 d . . . . .
H3Q H -0.566210 0.018990 -0.210658 0.050 Uiso 1 1 calc R U . . .
O4Q O -0.5925(3) 0.0275(3) -0.3953(3) 0.0334(14) Uani 1 1 d . . . . .
H4Q H -0.566378 0.019978 -0.438029 0.040 Uiso 1 1 calc R U . . .
O2 O -0.6418(4) -0.1033(4) -0.2187(4) 0.0460(18) Uani 1 1 d . . . . .
O3 O -0.6175(4) -0.1397(4) -0.4936(4) 0.0456(18) Uani 1 1 d . . . . .
O2Q O -0.6114(3) -0.1644(3) -0.3336(4) 0.0412(16) Uani 1 1 d . . . . .
H2Q H -0.653699 -0.180754 -0.338791 0.049 Uiso 1 1 calc R U . . .
O1 O -0.4751(5) -0.1788(4) -0.1569(4) 0.055(2) Uani 1 1 d . . . . .
O4W O -0.4878(4) -0.2857(4) -0.4441(5) 0.059(2) Uani 1 1 d . . . . .
H4WA H -0.496537 -0.317098 -0.411641 0.089 Uiso 1 1 d R U . . .
H4WB H -0.445985 -0.279908 -0.436066 0.089 Uiso 1 1 d R U . . .
O4 O -0.6636(3) -0.0653(4) -0.4301(4) 0.0423(16) Uani 1 1 d . . . . .
N4 N -0.5023(4) -0.1765(5) -0.5482(5) 0.048(2) Uani 1 1 d . . . . .
H4A H -0.518738 -0.204279 -0.578657 0.058 Uiso 1 1 calc R U . . .
H4B H -0.514825 -0.138967 -0.562722 0.058 Uiso 1 1 calc R U . . .
N1 N -0.5918(5) -0.1510(6) -0.1021(5) 0.055(3) Uani 1 1 d . . . . .
H1A H -0.593870 -0.183992 -0.072856 0.066 Uiso 1 1 calc R U . . .
H1B H -0.560043 -0.127784 -0.086788 0.066 Uiso 1 1 calc R U . . .
O2W O -0.5428(5) -0.2812(5) -0.1719(7) 0.081(3) Uani 1 1 d . . . . .
H2WA H -0.548352 -0.312179 -0.202097 0.122 Uiso 1 1 d R U . . .
H2WB H -0.568940 -0.289406 -0.136555 0.122 Uiso 1 1 d R U . . .
O1W O -0.6596(5) -0.2358(4) -0.2046(5) 0.064(2) Uani 1 1 d . . . . .
H1WA H -0.656334 -0.271445 -0.176326 0.096 Uiso 1 1 d R U . . .
H1WB H -0.677601 -0.251847 -0.246466 0.096 Uiso 1 1 d R U . . .
O3W O -0.5827(5) -0.2835(5) -0.3333(9) 0.101(4) Uani 1 1 d . U . . .
H3WA H -0.555952 -0.288646 -0.299593 0.151 Uiso 1 1 d R U . . .
H3WB H -0.583262 -0.318196 -0.355763 0.151 Uiso 1 1 d R U . . .
C8 C -0.4340(5) -0.1794(6) -0.5549(6) 0.047(3) Uani 1 1 d . . . . .
H8 H -0.422420 -0.223466 -0.555055 0.056 Uiso 1 1 calc R U . . .
C1 C -0.6580(5) -0.0774(5) -0.1596(6) 0.042(2) Uani 1 1 d . . . . .
C7 C -0.6510(5) -0.0943(5) -0.4883(7) 0.045(3) Uani 1 1 d . . . . .
C2 C -0.6496(7) -0.1142(6) -0.0914(6) 0.055(3) Uani 1 1 d . . . . .
H2 H -0.683768 -0.144426 -0.090412 0.066 Uiso 1 1 calc R U . . .
O5W O -0.6152(5) -0.2588(4) -0.4810(7) 0.082(4) Uani 1 1 d . . . . .
H5WA H -0.616960 -0.298038 -0.487090 0.123 Uiso 1 1 d DR U . . .
H5WB H -0.647440 -0.244888 -0.502510 0.123 Uiso 1 1 d DR U . . .
I1 I -0.500000 0.000000 -0.09889(8) 0.0483(4) Uani 1 4 d S T P . .
I2 I -0.500000 0.000000 -0.55093(7) 0.0400(3) Uani 1 4 d S T P . .
C9 C -0.4103(6) -0.1523(7) -0.6230(6) 0.057(3) Uani 1 1 d . . . . .
H9A H -0.418991 -0.108019 -0.621690 0.068 Uiso 1 1 calc R U . . .
H9B H -0.365411 -0.156867 -0.622814 0.068 Uiso 1 1 calc R U . . .
C3 C -0.6546(7) -0.0789(7) -0.0249(7) 0.062(3) Uani 1 1 d . . . . .
H3A H -0.620789 -0.049071 -0.023493 0.074 Uiso 1 1 calc R U . . .
H3B H -0.693181 -0.055605 -0.026088 0.074 Uiso 1 1 calc R U . . .
C10 C -0.4321(12) -0.1751(13) -0.6897(11) 0.144(7) Uani 1 1 d D U . . .
C12 C -0.4552(12) -0.2475(13) -0.7722(11) 0.153(7) Uani 1 1 d D U . . .
H12 H -0.455570 -0.285100 -0.797352 0.183 Uiso 1 1 calc R U . . .
N5 N -0.4287(10) -0.2329(12) -0.7118(10) 0.154(7) Uani 1 1 d D U . . .
N6 N -0.4817(10) -0.1940(12) -0.7881(10) 0.166(7) Uani 1 1 d D U . . .
H6 H -0.505419 -0.188755 -0.825429 0.200 Uiso 1 1 calc R U . . .
C11 C -0.4686(13) -0.1491(12) -0.7418(11) 0.161(7) Uani 1 1 d D U . . .
H11 H -0.481645 -0.107941 -0.744310 0.194 Uiso 1 1 calc R U . . .
C4 C -0.6531(12) -0.1139(12) 0.0397(9) 0.139(7) Uani 1 1 d D U . . .
C6 C -0.6880(15) -0.1736(12) 0.1297(11) 0.168(8) Uani 1 1 d D U . . .
H6A H -0.713609 -0.197744 0.159131 0.201 Uiso 1 1 calc R U . . .
N3 N -0.6999(12) -0.1456(11) 0.0679(9) 0.158(7) Uani 1 1 d D U . . .
C5 C -0.6087(13) -0.1206(13) 0.0873(11) 0.160(7) Uani 1 1 d D U . . .
H5 H -0.569417 -0.102452 0.085584 0.192 Uiso 1 1 calc R U . . .
N2 N -0.6299(12) -0.1578(11) 0.1377(10) 0.170(7) Uani 1 1 d D U . . .
H2A H -0.607401 -0.170737 0.173427 0.204 Uiso 1 1 calc DR U . . .
O9W O -0.6199(6) -0.3801(6) -0.500000 0.100(6) Uani 1 2 d S TU P . .
O7W O -0.4034(7) -0.2935(8) -0.2958(11) 0.137(6) Uani 1 1 d D U . . .
Cl2 Cl -0.7308(3) -0.3778(2) -0.3085(2) 0.0935(15) Uani 1 1 d D U . . .
O10 O -0.6931(11) -0.3468(10) -0.3550(10) 0.181(8) Uani 1 1 d D U . . .
O7 O -0.7677(10) -0.4186(10) -0.3421(12) 0.182(9) Uani 1 1 d D U . . .
O9 O -0.7693(11) -0.3343(11) -0.2759(11) 0.201(9) Uani 1 1 d D U . . .
O8 O -0.6987(14) -0.4050(15) -0.2566(15) 0.274(13) Uani 1 1 d D U . . .
Cl3 Cl -0.5435(5) -0.2867(5) 0.0359(5) 0.167(4) Uani 1 1 d D U . . .
O11 O -0.6003(12) -0.2705(16) 0.0020(15) 0.258(12) Uani 1 1 d D U . . .
O12 O -0.5201(18) -0.2287(14) 0.0618(18) 0.323(16) Uani 1 1 d D U . . .
O13 O -0.5027(14) -0.3097(15) -0.0194(15) 0.271(12) Uani 1 1 d D U . . .
O14 O -0.5480(17) -0.3271(16) 0.0940(15) 0.298(15) Uani 1 1 d D U . . .
O8W O -0.2934(9) -0.2291(7) -0.3368(11) 0.147(7) Uani 1 1 d D U . . .
O6W O -0.3611(11) -0.3222(9) -0.1242(11) 0.178(9) Uani 1 1 d . U . . .
Cl1 Cl -0.2923(5) -0.2923(5) -0.500000 0.155(4) Uani 1 2 d S TU P . .
O6 O -0.3520(9) -0.2911(11) -0.4672(10) 0.157(7) Uani 1 1 d D U . . .
O5 O -0.2907(12) -0.2336(11) -0.5356(12) 0.196(9) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er2 3.7849(7) . ?
Er1 Er2 3.5311(7) 4_445 ?
Er1 Er3 3.5212(7) . ?
Er1 Er3 3.7730(7) 4_445 ?
Er1 O1Q 2.332(8) 4_445 ?
Er1 O3Q 2.343(8) 2_455 ?
Er1 O3Q 2.337(7) . ?
Er1 O4Q 2.336(7) . ?
Er1 O4Q 2.315(7) 2_455 ?
Er1 O2 2.343(7) . ?
Er1 O2Q 2.319(7) . ?
Er1 O4 2.333(7) . ?
Er2 Er3 3.7434(8) . ?
Er2 O1Q 2.326(7) . ?
Er2 O4Q 2.369(7) 2_455 ?
Er2 O3 2.407(7) . ?
Er2 O2Q 2.330(8) . ?
Er2 O4W 2.367(9) . ?
Er2 O4 2.535(8) 2_455 ?
Er2 N4 2.565(10) . ?
Er2 O3W 2.683(14) . ?
Er2 O5W 2.326(9) . ?
Er3 O1Q 2.319(7) . ?
Er3 O3Q 2.343(8) 2_455 ?
Er3 O2 2.509(8) . ?
Er3 O2Q 2.319(7) . ?
Er3 O1 2.390(9) . ?
Er3 N1 2.528(10) . ?
Er3 O2W 2.322(9) . ?
Er3 O1W 2.328(9) . ?
O1Q H1Q 1.0000 . ?
O3Q H3Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O2 C1 1.297(14) . ?
O3 C7 1.240(14) . ?
O2Q H2Q 1.0000 . ?
O1 C1 1.241(15) 2_455 ?
O4W H4WA 0.9405 . ?
O4W H4WB 0.9391 . ?
O4 C7 1.295(14) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C8 1.506(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.517(17) . ?
O2W H2WA 0.8944 . ?
O2W H2WB 0.8947 . ?
O1W H1WA 0.9487 . ?
O1W H1WB 0.9475 . ?
O3W H3WA 0.8705 . ?
O3W H3WB 0.8703 . ?
C8 H8 1.0000 . ?
C8 C7 1.529(16) 2_455 ?
C8 C9 1.503(18) . ?
C1 C2 1.524(16) . ?
C2 H2 1.0000 . ?
C2 C3 1.475(19) . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8699 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.43(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.44(2) . ?
C10 N5 1.34(2) . ?
C10 C11 1.39(2) . ?
C12 H12 0.9500 . ?
C12 N5 1.32(2) . ?
C12 N6 1.35(2) . ?
N6 H6 0.8800 . ?
N6 C11 1.34(2) . ?
C11 H11 0.9500 . ?
C4 N3 1.35(2) . ?
C4 C5 1.33(2) . ?
C6 H6A 0.9500 . ?
C6 N3 1.34(2) . ?
C6 N2 1.33(2) . ?
C5 H5 0.9500 . ?
C5 N2 1.33(2) . ?
N2 H2A 0.8800 . ?
Cl2 O10 1.381(16) . ?
Cl2 O7 1.364(16) . ?
Cl2 O9 1.414(18) . ?
Cl2 O8 1.343(18) . ?
Cl3 O11 1.44(2) . ?
Cl3 O12 1.46(2) . ?
Cl3 O13 1.46(2) . ?
Cl3 O14 1.41(2) . ?
Cl1 O6 1.45(2) . ?
Cl1 O6 1.45(2) 7_554 ?
Cl1 O5 1.45(2) 7_554 ?
Cl1 O5 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er2 Er1 Er2 117.35(2) 4_445 . ?
Er2 Er1 Er3 61.557(14) 4_445 4_445 ?
Er3 Er1 Er2 61.517(14) . . ?
Er3 Er1 Er2 160.637(19) . 4_445 ?
Er3 Er1 Er2 172.414(18) 4_445 . ?
Er3 Er1 Er3 116.70(2) . 4_445 ?
O1Q Er1 Er2 40.64(18) 4_445 4_445 ?
O1Q Er1 Er2 138.29(18) 4_445 . ?
O1Q Er1 Er3 35.67(18) 4_445 4_445 ?
O1Q Er1 Er3 125.65(18) 4_445 . ?
O1Q Er1 O3Q 70.9(3) 4_445 . ?
O1Q Er1 O3Q 139.7(3) 4_445 2_455 ?
O1Q Er1 O4Q 76.1(3) 4_445 . ?
O1Q Er1 O2 82.0(3) 4_445 . ?
O1Q Er1 O4 68.9(3) 4_445 . ?
O3Q Er1 Er2 150.63(19) . . ?
O3Q Er1 Er2 76.09(19) 2_455 . ?
O3Q Er1 Er2 157.15(19) 2_455 4_445 ?
O3Q Er1 Er2 81.72(19) . 4_445 ?
O3Q Er1 Er3 36.34(19) . 4_445 ?
O3Q Er1 Er3 108.08(19) . . ?
O3Q Er1 Er3 41.29(19) 2_455 . ?
O3Q Er1 Er3 107.61(19) 2_455 4_445 ?
O3Q Er1 O3Q 79.4(4) . 2_455 ?
O3Q Er1 O2 68.0(3) 2_455 . ?
O3Q Er1 O2 83.6(3) . . ?
O4Q Er1 Er2 109.02(17) 2_455 4_445 ?
O4Q Er1 Er2 108.70(17) . . ?
O4Q Er1 Er2 41.72(17) . 4_445 ?
O4Q Er1 Er2 36.57(17) 2_455 . ?
O4Q Er1 Er3 75.69(17) . 4_445 ?
O4Q Er1 Er3 157.08(17) . . ?
O4Q Er1 Er3 81.45(17) 2_455 . ?
O4Q Er1 Er3 150.70(17) 2_455 4_445 ?
O4Q Er1 O1Q 149.0(2) 2_455 4_445 ?
O4Q Er1 O3Q 118.3(2) . 2_455 ?
O4Q Er1 O3Q 69.6(2) . . ?
O4Q Er1 O3Q 69.9(2) 2_455 2_455 ?
O4Q Er1 O3Q 118.6(2) 2_455 . ?
O4Q Er1 O4Q 80.2(3) 2_455 . ?
O4Q Er1 O2 149.6(3) . . ?
O4Q Er1 O2 126.8(3) 2_455 . ?
O4Q Er1 O2Q 70.9(3) 2_455 . ?
O4Q Er1 O4 84.2(3) 2_455 . ?
O2 Er1 Er2 122.4(2) . 4_445 ?
O2 Er1 Er2 101.7(2) . . ?
O2 Er1 Er3 74.2(2) . 4_445 ?
O2 Er1 Er3 45.4(2) . . ?
O2Q Er1 Er2 126.09(19) . 4_445 ?
O2Q Er1 Er2 35.61(19) . . ?
O2Q Er1 Er3 40.61(19) . . ?
O2Q Er1 Er3 137.97(19) . 4_445 ?
O2Q Er1 O1Q 118.1(3) . 4_445 ?
O2Q Er1 O3Q 148.0(3) . . ?
O2Q Er1 O3Q 75.9(3) . 2_455 ?
O2Q Er1 O4Q 140.9(3) . . ?
O2Q Er1 O2 68.5(3) . . ?
O2Q Er1 O4 82.1(3) . . ?
O4 Er1 Er2 45.8(2) . 4_445 ?
O4 Er1 Er2 74.4(2) . . ?
O4 Er1 Er3 122.4(2) . . ?
O4 Er1 Er3 102.1(2) . 4_445 ?
O4 Er1 O3Q 150.3(3) . 2_455 ?
O4 Er1 O3Q 127.5(3) . . ?
O4 Er1 O4Q 69.1(3) . . ?
O4 Er1 O2 121.7(3) . . ?
Er1 Er2 Er1 62.535(16) 2_455 . ?
Er1 Er2 Er3 62.404(14) 2_455 . ?
Er3 Er2 Er1 55.772(13) . . ?
O1Q Er2 Er1 40.77(18) . 2_455 ?
O1Q Er2 Er1 76.61(18) . . ?
O1Q Er2 Er3 36.24(19) . . ?
O1Q Er2 O4Q 75.6(2) . 2_455 ?
O1Q Er2 O3 144.3(3) . . ?
O1Q Er2 O2Q 71.2(3) . . ?
O1Q Er2 O4W 82.2(3) . . ?
O1Q Er2 O4 65.6(3) . 2_455 ?
O1Q Er2 N4 128.7(3) . . ?
O1Q Er2 O3W 65.1(4) . . ?
O4Q Er2 Er1 41.01(16) 2_455 2_455 ?
O4Q Er2 Er1 35.60(16) 2_455 . ?
O4Q Er2 Er3 76.00(16) 2_455 . ?
O4Q Er2 O3 74.7(2) 2_455 . ?
O4Q Er2 O4 65.3(2) 2_455 2_455 ?
O4Q Er2 N4 88.9(3) 2_455 . ?
O4Q Er2 O3W 126.6(4) 2_455 . ?
O3 Er2 Er1 115.42(19) . 2_455 ?
O3 Er2 Er1 67.69(19) . . ?
O3 Er2 Er3 116.12(19) . . ?
O3 Er2 O4 117.3(3) . 2_455 ?
O3 Er2 N4 69.8(3) . . ?
O3 Er2 O3W 120.8(3) . . ?
O2Q Er2 Er1 81.96(19) . 2_455 ?
O2Q Er2 Er1 35.42(18) . . ?
O2Q Er2 Er3 36.27(18) . . ?
O2Q Er2 O4Q 69.8(2) . 2_455 ?
O2Q Er2 O3 80.3(3) . . ?
O2Q Er2 O4W 134.4(3) . . ?
O2Q Er2 O4 123.2(3) . 2_455 ?
O2Q Er2 N4 147.1(3) . . ?
O2Q Er2 O3W 64.4(3) . . ?
O4W Er2 Er1 101.5(2) . 2_455 ?
O4W Er2 Er1 158.8(2) . . ?
O4W Er2 Er3 105.4(2) . . ?
O4W Er2 O4Q 138.2(3) . 2_455 ?
O4W Er2 O3 133.5(3) . . ?
O4W Er2 O4 73.4(3) . 2_455 ?
O4W Er2 N4 78.0(3) . . ?
O4W Er2 O3W 71.0(4) . . ?
O4 Er2 Er1 98.31(17) 2_455 . ?
O4 Er2 Er1 41.28(17) 2_455 2_455 ?
O4 Er2 Er3 98.90(17) 2_455 . ?
O4 Er2 N4 63.5(3) 2_455 . ?
O4 Er2 O3W 121.7(3) 2_455 . ?
N4 Er2 Er1 98.4(2) . 2_455 ?
N4 Er2 Er1 116.4(2) . . ?
N4 Er2 Er3 160.8(2) . . ?
N4 Er2 O3W 144.0(4) . . ?
O3W Er2 Er1 98.7(3) . . ?
O3W Er2 Er1 105.3(3) . 2_455 ?
O3W Er2 Er3 50.9(3) . . ?
O5W Er2 Er1 117.4(3) . . ?
O5W Er2 Er1 176.0(3) . 2_455 ?
O5W Er2 Er3 114.0(3) . . ?
O5W Er2 O1Q 135.3(3) . . ?
O5W Er2 O4Q 141.3(3) . 2_455 ?
O5W Er2 O3 67.4(3) . . ?
O5W Er2 O2Q 95.9(4) . . ?
O5W Er2 O4W 77.6(3) . . ?
O5W Er2 O4 140.8(4) . 2_455 ?
O5W Er2 N4 85.2(4) . . ?
O5W Er2 O3W 70.7(4) . . ?
Er1 Er3 Er1 62.745(16) . 2_455 ?
Er1 Er3 Er2 62.711(14) . . ?
Er2 Er3 Er1 56.040(13) . 2_455 ?
O1Q Er3 Er1 35.90(19) . 2_455 ?
O1Q Er3 Er1 82.54(18) . . ?
O1Q Er3 Er2 36.36(19) . . ?
O1Q Er3 O3Q 71.0(3) . 2_455 ?
O1Q Er3 O2 124.2(2) . . ?
O1Q Er3 O1 80.1(3) . . ?
O1Q Er3 N1 148.0(3) . . ?
O1Q Er3 O2W 94.6(4) . . ?
O1Q Er3 O1W 133.0(3) . . ?
O3Q Er3 Er1 41.28(18) 2_455 . ?
O3Q Er3 Er1 36.21(19) 2_455 2_455 ?
O3Q Er3 Er2 76.98(19) 2_455 . ?
O3Q Er3 O2 65.3(2) 2_455 . ?
O3Q Er3 O1 74.1(3) 2_455 . ?
O3Q Er3 N1 89.4(3) 2_455 . ?
O2 Er3 Er1 41.65(16) . . ?
O2 Er3 Er1 98.81(17) . 2_455 ?
O2 Er3 Er2 99.48(17) . . ?
O2 Er3 N1 63.9(3) . . ?
O2Q Er3 Er1 40.62(18) . . ?
O2Q Er3 Er1 76.74(19) . 2_455 ?
O2Q Er3 Er2 36.48(18) . . ?
O2Q Er3 O1Q 71.5(3) . . ?
O2Q Er3 O3Q 75.9(3) . 2_455 ?
O2Q Er3 O2 65.8(3) . . ?
O2Q Er3 O1 144.0(3) . . ?
O2Q Er3 N1 129.1(3) . . ?
O2Q Er3 O2W 132.5(4) . . ?
O2Q Er3 O1W 82.7(3) . . ?
O1 Er3 Er1 115.2(2) . . ?
O1 Er3 Er1 67.3(2) . 2_455 ?
O1 Er3 Er2 115.9(2) . . ?
O1 Er3 O2 117.2(3) . . ?
O1 Er3 N1 70.1(3) . . ?
N1 Er3 Er1 99.4(3) . . ?
N1 Er3 Er1 117.4(3) . 2_455 ?
N1 Er3 Er2 162.1(3) . . ?
O2W Er3 Er1 173.1(3) . . ?
O2W Er3 Er1 117.9(3) . 2_455 ?
O2W Er3 Er2 111.5(4) . . ?
O2W Er3 O3Q 143.3(3) . 2_455 ?
O2W Er3 O2 141.0(4) . . ?
O2W Er3 O1 70.2(3) . . ?
O2W Er3 N1 86.4(4) . . ?
O2W Er3 O1W 74.6(4) . . ?
O1W Er3 Er1 102.8(3) . . ?
O1W Er3 Er1 159.3(3) . 2_455 ?
O1W Er3 Er2 104.9(3) . . ?
O1W Er3 O3Q 139.8(3) . 2_455 ?
O1W Er3 O2 74.9(3) . . ?
O1W Er3 O1 133.3(3) . . ?
O1W Er3 N1 78.1(4) . . ?
Er1 O1Q H1Q 113.7 2_455 . ?
Er2 O1Q Er1 98.6(3) . 2_455 ?
Er2 O1Q H1Q 113.7 . . ?
Er3 O1Q Er1 108.4(3) . 2_455 ?
Er3 O1Q Er2 107.4(3) . . ?
Er3 O1Q H1Q 113.7 . . ?
Er1 O3Q Er1 108.7(3) . 4_445 ?
Er1 O3Q Er3 107.5(3) . 4_445 ?
Er1 O3Q Er3 97.4(3) 4_445 4_445 ?
Er1 O3Q H3Q 113.9 4_445 . ?
Er1 O3Q H3Q 113.9 . . ?
Er3 O3Q H3Q 113.9 4_445 . ?
Er1 O4Q Er1 109.7(3) 4_445 . ?
Er1 O4Q Er2 97.3(2) . 4_445 ?
Er1 O4Q Er2 107.8(3) 4_445 4_445 ?
Er1 O4Q H4Q 113.6 . . ?
Er1 O4Q H4Q 113.6 4_445 . ?
Er2 O4Q H4Q 113.6 4_445 . ?
Er1 O2 Er3 93.0(3) . . ?
C1 O2 Er1 129.5(7) . . ?
C1 O2 Er3 123.6(7) . . ?
C7 O3 Er2 139.4(8) . . ?
Er1 O2Q Er2 109.0(3) . . ?
Er1 O2Q H2Q 113.6 . . ?
Er2 O2Q H2Q 113.6 . . ?
Er3 O2Q Er1 98.8(3) . . ?
Er3 O2Q Er2 107.2(3) . . ?
Er3 O2Q H2Q 113.6 . . ?
C1 O1 Er3 142.1(7) 2_455 . ?
Er2 O4W H4WA 113.1 . . ?
Er2 O4W H4WB 112.5 . . ?
H4WA O4W H4WB 101.1 . . ?
Er1 O4 Er2 92.9(3) . 4_445 ?
C7 O4 Er1 129.0(7) . . ?
C7 O4 Er2 125.0(7) . 4_445 ?
Er2 N4 H4A 108.3 . . ?
Er2 N4 H4B 108.3 . . ?
H4A N4 H4B 107.4 . . ?
C8 N4 Er2 115.8(7) . . ?
C8 N4 H4A 108.3 . . ?
C8 N4 H4B 108.3 . . ?
Er3 N1 H1A 107.6 . . ?
Er3 N1 H1B 107.6 . . ?
H1A N1 H1B 107.0 . . ?
C2 N1 Er3 118.8(7) . . ?
C2 N1 H1A 107.6 . . ?
C2 N1 H1B 107.6 . . ?
Er3 O2W H2WA 111.0 . . ?
Er3 O2W H2WB 110.9 . . ?
H2WA O2W H2WB 103.3 . . ?
Er3 O1W H1WA 113.2 . . ?
Er3 O1W H1WB 113.1 . . ?
H1WA O1W H1WB 100.9 . . ?
Er2 O3W H3WA 110.2 . . ?
Er2 O3W H3WB 109.0 . . ?
H3WA O3W H3WB 104.4 . . ?
N4 C8 H8 107.1 . . ?
N4 C8 C7 108.6(10) . 2_455 ?
C7 C8 H8 107.1 2_455 . ?
C9 C8 N4 113.5(10) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C7 113.1(10) . 2_455 ?
O2 C1 C2 117.0(10) . . ?
O1 C1 O2 122.8(10) 4_445 . ?
O1 C1 C2 120.2(10) 4_445 . ?
O3 C7 O4 126.0(11) . . ?
O3 C7 C8 120.2(11) . 4_445 ?
O4 C7 C8 113.8(10) . 4_445 ?
N1 C2 C1 105.8(10) . . ?
N1 C2 H2 106.1 . . ?
C1 C2 H2 106.1 . . ?
C3 C2 N1 116.9(12) . . ?
C3 C2 C1 115.1(11) . . ?
C3 C2 H2 106.1 . . ?
Er2 O5W H5WA 132.5 . . ?
Er2 O5W H5WB 123.1 . . ?
H5WA O5W H5WB 104.5 . . ?
C8 C9 H9A 107.5 . . ?
C8 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
C10 C9 C8 119.3(15) . . ?
C10 C9 H9A 107.5 . . ?
C10 C9 H9B 107.5 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.6(15) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N5 C10 C9 126(2) . . ?
N5 C10 C11 101.7(17) . . ?
C11 C10 C9 132(2) . . ?
N5 C12 H12 130.1 . . ?
N5 C12 N6 100(2) . . ?
N6 C12 H12 130.1 . . ?
C12 N5 C10 118(2) . . ?
C12 N6 H6 123.1 . . ?
C11 N6 C12 113.8(19) . . ?
C11 N6 H6 123.1 . . ?
C10 C11 H11 126.9 . . ?
N6 C11 C10 106(2) . . ?
N6 C11 H11 126.9 . . ?
N3 C4 C3 126(2) . . ?
C5 C4 C3 130(2) . . ?
C5 C4 N3 103.8(17) . . ?
N3 C6 H6A 130.2 . . ?
N2 C6 H6A 130.2 . . ?
N2 C6 N3 100(2) . . ?
C6 N3 C4 115(2) . . ?
C4 C5 H5 126.7 . . ?
C4 C5 N2 107(2) . . ?
N2 C5 H5 126.7 . . ?
C6 N2 C5 114(2) . . ?
C6 N2 H2A 122.8 . . ?
C5 N2 H2A 122.8 . . ?
O10 Cl2 O9 107.4(14) . . ?
O7 Cl2 O10 112.8(13) . . ?
O7 Cl2 O9 106.7(14) . . ?
O8 Cl2 O10 111.3(17) . . ?
O8 Cl2 O7 110.8(17) . . ?
O8 Cl2 O9 107.5(16) . . ?
O11 Cl3 O12 103.7(19) . . ?
O11 Cl3 O13 107.6(16) . . ?
O12 Cl3 O13 108.9(18) . . ?
O14 Cl3 O11 115.7(18) . . ?
O14 Cl3 O12 108.4(18) . . ?
O14 Cl3 O13 112.1(18) . . ?
O6 Cl1 O6 102(2) 7_554 . ?
O6 Cl1 O5 101.6(14) . . ?
O6 Cl1 O5 127.4(11) 7_554 . ?
O6 Cl1 O5 101.6(14) 7_554 7_554 ?
O6 Cl1 O5 127.4(11) . 7_554 ?
O5 Cl1 O5 100(2) 7_554 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O2 C1 O1 27.3(16) . . . 4_445 ?
Er1 O2 C1 C2 -151.9(9) . . . . ?
Er1 O4 C7 O3 25.1(16) . . . . ?
Er1 O4 C7 C8 -152.4(8) . . . 4_445 ?
Er2 O3 C7 O4 -11.8(19) . . . . ?
Er2 O3 C7 C8 165.6(8) . . . 4_445 ?
Er2 O4 C7 O3 155.4(9) 4_445 . . . ?
Er2 O4 C7 C8 -22.1(12) 4_445 . . 4_445 ?
Er2 N4 C8 C7 -38.5(11) . . . 2_455 ?
Er2 N4 C8 C9 -165.2(8) . . . . ?
Er3 O2 C1 O1 156.2(9) . . . 4_445 ?
Er3 O2 C1 C2 -22.9(14) . . . . ?
Er3 N1 C2 C1 -33.8(13) . . . . ?
Er3 N1 C2 C3 -163.4(9) . . . . ?
O2 C1 C2 N1 35.5(15) . . . . ?
O2 C1 C2 C3 166.1(12) . . . . ?
O1 C1 C2 N1 -143.7(11) 4_445 . . . ?
O1 C1 C2 C3 -13.0(18) 4_445 . . . ?
N4 C8 C9 C10 -57(2) . . . . ?
N1 C2 C3 C4 -61(2) . . . . ?
C8 C9 C10 N5 -58(3) . . . . ?
C8 C9 C10 C11 111(3) . . . . ?
C1 C2 C3 C4 173.8(16) . . . . ?
C7 C8 C9 C10 179.1(17) 2_455 . . . ?
C2 C3 C4 N3 -79(3) . . . . ?
C2 C3 C4 C5 105(3) . . . . ?
C9 C10 N5 C12 175(2) . . . . ?
C9 C10 C11 N6 -171(2) . . . . ?
C3 C4 N3 C6 -178(2) . . . . ?
C3 C4 C5 N2 180(2) . . . . ?
C12 N6 C11 C10 -2(3) . . . . ?
N5 C10 C11 N6 0(3) . . . . ?
N5 C12 N6 C11 4(2) . . . . ?
N6 C12 N5 C10 -4(2) . . . . ?
C11 C10 N5 C12 3(3) . . . . ?
C4 C5 N2 C6 -4(3) . . . . ?
N3 C4 C5 N2 3(3) . . . . ?
N3 C6 N2 C5 3(2) . . . . ?
C5 C4 N3 C6 -2(3) . . . . ?
N2 C6 N3 C4 -1(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 868 293 ' '
2 0.228 0.228 0.000 43 14 ' '
3 0.272 0.728 0.000 43 14 ' '
4 0.500 0.500 -0.012 868 293 ' '
5 0.728 0.272 0.000 43 14 ' '
6 0.772 0.772 0.000 43 14 ' '
7 0.500 0.000 0.145 44 37 ' '
8 0.000 0.500 0.855 44 37 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ndi15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015729'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H162 I0.5 N45 Nd15 O59, I, 12(Cl O4), 6.5(O)'
_chemical_formula_sum            'C90 H162 Cl12 I1.50 N45 Nd15 O113.50'
_chemical_formula_weight         6469.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.3647(18)
_cell_length_b                   31.613(3)
_cell_length_c                   18.823(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.431(4)
_cell_angle_gamma                90
_cell_volume                     10329.9(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    103.16
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    4.181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6217
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            185873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                46696
_reflns_number_total             47449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.636
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.061(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2524
_refine_ls_number_reflns         47449
_refine_ls_number_restraints     1908
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      9.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+44.8505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.939(11)
 0.061(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{O21Q, I3A}
4. Restrained distances
 C39-C38 = C40-C39
 1.5 with sigma of 0.02
 Cl8-O61 = Cl8-O59 = Cl8-O60 = Cl8-O62
 1.5 with sigma of 0.02
 Cl10-O69 = Cl10-O70 = Cl10-O67 = Cl10-O68
 1.5 with sigma of 0.02
 Cl12-O77 = Cl12-O78 = Cl12-O75 = Cl12-O76
 1.5 with sigma of 0.02
 Cl3-O40 = Cl3-O41 = Cl3-O39 = Cl3-O42
 1.5 with sigma of 0.02
 Cl6-O51 = Cl6-O53 = Cl6-O52 = Cl6-O54
 1.5 with sigma of 0.02
 Cl5-O50 = Cl5-O48 = Cl5-O47 = Cl5-O49
 1.5 with sigma of 0.02
 N14-C30
 1.37 with sigma of 0.02
 N7-C17 = C16-C17
 1.37 with sigma of 0.02
 C65-C64 = N31-C65 = N31-C66 = N32-C66 = N32-C64
 1.37 with sigma of 0.02
 N41-C82 = C84-N41 = C84-N40 = C83-N40 = C83-C82
 1.37 with sigma of 0.02
 N38-C76 = C78-N38 = C78-N37 = C77-N37 = C77-C76
 1.37 with sigma of 0.02
 N6-C8 = C71_$2-C70_$2 = N34_$2-C71_$2 = N35_$2-C70_$2
 1.37 with sigma of 0.02
 C70-C69 = C69-C68_$3
 1.5 with sigma of 0.02
 C21-C22 = C21-C20 = N12-C20 = C20-C19
 1.5 with sigma of 0.02
 N23-C46 = N10-C23 = C23-C22 = N11-C22 = N11-C24 = C24-N10
 1.37 with sigma of 0.02
 Cl13-O80 = Cl13-O82 = Cl13-O79 = Cl13-O81
 1.5 with sigma of 0.02
 Cl11-O73 = Cl11-O72 = Cl11-O71 = Cl11-O74
 1.5 with sigma of 0.02
 Cl9-O64 = Cl9-O65 = Cl9-O63 = Cl9-O66
 1.5 with sigma of 0.02
 Cl14-O83 = Cl14-O84 = Cl14-O85 = Cl14-O86
 1.5 with sigma of 0.02
 C89-C88 = N44-C88 = C90-N44 = N43-C90 = C89-N43
 1.37 with sigma of 0.02
 C88-C87 = C87-C86
 1.5 with sigma of 0.02
 Cl2A-O36 = Cl2A-O35 = Cl2A-O38 = Cl2A-O37
 1.5 with sigma of 0.02
 Cl1A-O31 = Cl1A-O33 = Cl1A-O34 = Cl1A-O32
 1.5 with sigma of 0.02
 Cl4-O46 = Cl4-O44 = Cl4-O43 = Cl4-O45
 1.5 with sigma of 0.02
 N40_$1-C83_$1 = C82_$1-C83_$1 = N41_$1-C82_$1 = N41_$1-C84_$1 = N40_$1-C84_$1
 1.37 with sigma of 0.02
 O59-O1W
 2.73 with sigma of 0.02
 N35-C72 = N34-C72 = N34-C71 = C71-C70 = N35-C70
 1.37 with sigma of 0.02
 O61-O59 = O62-O60
 2.45 with sigma of 0.04
 N32-N31 = C66-C65
 2.2 with sigma of 0.04
 N32-C65 = N31-C64
 2.2 with sigma of 0.04
 C83-N41 = C84-C82
 2.2 with sigma of 0.04
 C83-C84 = N40-N41
 2.2 with sigma of 0.04
 C77-N38 = C78-C76
 2.2 with sigma of 0.04
 C77-C78 = N37-N38
 2.2 with sigma of 0.04
 N35-C71 = N34-C70
 2.2 with sigma of 0.04
 N35-N34
 2.2 with sigma of 0.04
 C22-C24 = N10-N11
 2.2 with sigma of 0.04
 N43-C88 = C90-C89
 2.2 with sigma of 0.04
 C90-C89 = N43-N44
 2.2 with sigma of 0.04
 O37-O36 = O35-O38
 2.2 with sigma of 0.04
 O35-O37 = O38-O36
 2.2 with sigma of 0.04
 O31-O34 = O32-O33
 2.2 with sigma of 0.04
 O31-O33 = O32-O34
 2.2 with sigma of 0.04
 C89-N44 = C90-C88
 2.2 with sigma of 0.04
 O35-O79
 3.7 with sigma of 0.04
 O48-O3Q
 3.6 with sigma of 0.04
 O59-O60 = O62-O61
 2.45 with sigma of 0.04
 H6WB-H43_$4
 2.3 with sigma of 0.04
 O67-O31
 3.5 with sigma of 0.04
 O79-O86
 3.4 with sigma of 0.04
 O15W-O30_$5
 3.2 with sigma of 0.04
 N34-N35 = C70-C72
 2.2 with sigma of 0.04
 N34-C70 = C71-C72
 2.2 with sigma of 0.04
 Nd14-H8WA \\sim Nd14-H8WB
 with sigma of 0.02
 Cl8-O61 \\sim Cl8-O59 \\sim Cl8-O60 \\sim Cl8-O62
 with sigma of 0.02
 O69-O67 \\sim O70-O68 \\sim O69-O68 \\sim O70-O67 \\sim O69-O70 \\sim O67-O68
 with sigma of 0.04
 O61-O60 \\sim O59-O62 \\sim O61-O62 \\sim O59-O60 \\sim O61-O59 \\sim O60-O62
 with sigma of 0.04
 Cl10-O69 \\sim Cl10-O70 \\sim Cl10-O67 \\sim Cl10-O68
 with sigma of 0.02
 Cl12-O77 \\sim Cl12-O78 \\sim Cl12-O75 \\sim Cl12-O76
 with sigma of 0.02
 O77-O75 \\sim O78-O76 \\sim O77-O76 \\sim O78-O75 \\sim O77-O78 \\sim O75-O76
 with sigma of 0.04
 O58-O57 \\sim O56-O55 \\sim O58-O55 \\sim O56-O57 \\sim O58-O56 \\sim O57-O55
 with sigma of 0.04
 Cl3-O40 \\sim Cl3-O41 \\sim Cl3-O39 \\sim Cl3-O42
 with sigma of 0.02
 O40-O39 \\sim O41-O42 \\sim O40-O42 \\sim O41-O39 \\sim O40-O41 \\sim O39-O42
 with sigma of 0.04
 Cl6-O51 \\sim Cl6-O53 \\sim Cl6-O52 \\sim Cl6-O54
 with sigma of 0.02
 O51-O52 \\sim O53-O54 \\sim O51-O54 \\sim O53-O52 \\sim O51-O53 \\sim O52-O54
 with sigma of 0.04
 O50-O47 \\sim O48-O49 \\sim O50-O49 \\sim O48-O47 \\sim O50-O48 \\sim O47-O49
 with sigma of 0.04
 Cl5-O50 \\sim Cl5-O48 \\sim Cl5-O47 \\sim Cl5-O49
 with sigma of 0.02
 Cl13-O80 \\sim Cl13-O82 \\sim Cl13-O79 \\sim Cl13-O81
 with sigma of 0.02
 O80-O79 \\sim O82-O81 \\sim O80-O81 \\sim O82-O79 \\sim O80-O82 \\sim O79-O81
 with sigma of 0.04
 O73-O71 \\sim O72-O74 \\sim O73-O74 \\sim O72-O71 \\sim O73-O72 \\sim O71-O74
 with sigma of 0.04
 Cl11-O73 \\sim Cl11-O72 \\sim Cl11-O71 \\sim Cl11-O74
 with sigma of 0.02
 Cl9-O64 \\sim Cl9-O65 \\sim Cl9-O63 \\sim Cl9-O66
 with sigma of 0.02
 O64-O63 \\sim O65-O66 \\sim O64-O66 \\sim O65-O63 \\sim O64-O65 \\sim O63-O66
 with sigma of 0.04
 Cl14-O83 \\sim Cl14-O84 \\sim Cl14-O85 \\sim Cl14-O86
 with sigma of 0.02
 O83-O85 \\sim O84-O86 \\sim O83-O86 \\sim O84-O85 \\sim O83-O84 \\sim O85-O86
 with sigma of 0.04
 Cl4-O46 \\sim Cl4-O44 \\sim Cl4-O43 \\sim Cl4-O45
 with sigma of 0.02
 O46-O43 \\sim O44-O45 \\sim O46-O45 \\sim O44-O43 \\sim O46-O44 \\sim O43-O45
 with sigma of 0.04
5. Restrained planarity
 N10, N11, C22, C23, C24
 with sigma of 0.1
 N43, N44, C88, C89, C90
 with sigma of 0.1
 N34, N35, C70, C71, C72
 with sigma of 0.1
6. Uiso/Uaniso restraints and constraints
Cl10 \\sim O67 \\sim O68 \\sim O69 \\sim O70: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl8 \\sim O59 \\sim O60 \\sim O61 \\sim O62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl12 \\sim O75 \\sim O76 \\sim O77 \\sim O78: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O55 \\sim O56 \\sim O57 \\sim O58: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Cl3 \\sim O39 \\sim O40 \\sim O41 \\sim O42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O51 \\sim O52 \\sim O53 \\sim O54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O47 \\sim O48 \\sim O49 \\sim O50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N13 \\sim N14 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N31 \\sim N32 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N40 \\sim N41 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N37 \\sim N38 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N34 \\sim N35 \\sim C70 \\sim C71: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C68 \\sim C69 \\sim C70: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O7 \\sim O8 \\sim N10 \\sim N11 \\sim N12 \\sim C19 \\sim C20 \\sim C21 \\sim
C22 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl13 \\sim O79 \\sim O80 \\sim O81 \\sim O82: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl11 \\sim O71 \\sim O72 \\sim O73 \\sim O74: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl9 \\sim O63 \\sim O64 \\sim O65 \\sim O66: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl14 \\sim O83 \\sim O84 \\sim O85 \\sim O86: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O29 \\sim O30 \\sim N43 \\sim N44 \\sim N45 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim C89 \\sim C90: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl2A \\sim O35 \\sim O36 \\sim O37 \\sim O38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl4 \\sim O43 \\sim O44 \\sim O45 \\sim O46: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Nd15 \\sim O29 \\sim O30 \\sim N43 \\sim N44 \\sim N45 \\sim C85 \\sim C86
\\sim C87 \\sim C88 \\sim C89 \\sim C90: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
N34 \\sim N35 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O8W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O60) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(O59)
\\sim Ueq, Uanis(O62) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O68) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(O70)
\\sim Ueq, Uanis(O67) \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(Cl12) \\sim Ueq,
Uanis(O77) \\sim Ueq, Uanis(O78) \\sim Ueq, Uanis(O76) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O58) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(O57)
\\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(Cl3) \\sim Ueq,
Uanis(O40) \\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O50) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O47)
\\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O53) \\sim Ueq, Uanis(Cl6) \\sim Ueq,
Uanis(O51) \\sim Ueq, Uanis(O52) \\sim Ueq, Uanis(O54) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O72) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O73) \\sim Ueq, Uanis(O71)
\\sim Ueq, Uanis(O74) \\sim Ueq, Uanis(O80) \\sim Ueq, Uanis(Cl13) \\sim Ueq,
Uanis(O82) \\sim Ueq, Uanis(O79) \\sim Ueq, Uanis(O81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O66) \\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(O64) \\sim Ueq, Uanis(O65)
\\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O64) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O84) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(O83) \\sim Ueq, Uanis(O85)
\\sim Ueq, Uanis(O86) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O37) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O36)
\\sim Ueq, Uanis(O38) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O32) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O43) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O44)
\\sim Ueq, Uanis(O45) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N11) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O65) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O74) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(O21Q) = Uiso(I3A)
7. Rigid body (RIGU) restrains
 Cl8, O59, O60, O61, O62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O67, O68, O69, O70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O75, O76, O77, O78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O55, O56, O57, O58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O39, O40, O41, O42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O51, O52, O53, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O47, O48, O49, O50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, O79, O80, O81, O82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O71, O72, O73, O74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl9, O63, O64, O65, O66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl14, O83, O84, O85, O86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O43, O44, O45, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Fixed Sof: I3A(0.5) I1A(0.5) I2A(0.5) Cl1A(0.5) O31(0.5) O32(0.5) O33(0.5)
 O34(0.5) Cl2A(0.5) O35(0.5) O36(0.5) O37(0.5) O38(0.5) Cl8(0.5) O59(0.5)
 O60(0.5) O61(0.5) O62(0.5) Cl14(0.5) O83(0.5) O84(0.5) O85(0.5) O86(0.5)
 O21Q(0.5)
 Fixed X: Nd1(0.823881) Nd2(0.876509) Nd3(0.699981) Nd4(0.69777) Nd5(0.6738)
 Nd6(0.496149) Nd7(0.621331) Nd8(0.692321) Nd9(0.49232) Nd10(0.70116)
 Nd11(0.89363) Nd12(0.688941) Nd13(0.823371) Nd14(1.005529) Nd15(0.813251)
 Fixed Y: Nd1(0.82345) Nd2(0.836529) Nd3(0.89813) Nd4(0.774819) Nd5(0.675961)
 Nd6(0.7435) Nd7(0.662201) Nd8(0.54831) Nd9(0.60268) Nd10(0.63905)
 Nd11(0.63152) Nd12(0.671281) Nd13(0.739519) Nd14(0.80807) Nd15(0.855841)
 Fixed Z: Nd1(0.76901) Nd2(0.56375) Nd3(0.65947) Nd4(0.60871) Nd5(0.475649)
 Nd6(0.551981) Nd7(0.668311) Nd8(0.732369) Nd9(0.79364) Nd10(0.863381)
 Nd11(0.982209) Nd12(1.05624) Nd13(0.92919) Nd14(0.87991) Nd15(0.974679)
9.a Riding coordinates:
 O2W(H2WA,H2WB), O6W(H6WA,H6WB), O8W(H8WA,H8WB)
9.b Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O7W(H7WA,
 H7WB), O9W(H9WA,H9WB)
9.c Ternary CH refined with riding coordinates:
 O1Q(H1Q), O2Q(H2Q), O3Q(H3Q), O4Q(H4Q), O5Q(H5Q), O6Q(H6Q), O7Q(H7Q),
 O8Q(H8Q), O9Q(H9Q), O10Q(H10Q), O11Q(H11Q), O12Q(H12Q), O13Q(H13Q), O14Q(H14Q),
  O15Q(H15Q), O16Q(H16Q), O17Q(H17Q), O18Q(H18Q), O19Q(H19Q), O20Q(H20Q),
 C2(H2), C8(H8), C14(H14), C20(H20), C26(H26), C32(H32), C38(H38), C44(H44),
 C50(H50), C56(H56), C62(H62), C68(H68), C74(H74), C80(H80), C86(H86)
9.d Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B), N9(H9A,H9B), N12(H12A,H12B), N15(H15A,H15B),
 N18(H18A,H18B), N21(H21A,H21B), N24(H24A,H24B), N27(H27A,H27B), N30(H30A,H30B),
  N45(H45A,H45B), C3(H3C,H3D), C9(H9C,H9D), C15(H15C,H15D), C21(H21C,H21D),
 C27(H27C,H27D), C33(H33D,H33E), C39(H39D,H39E), C45(H45C,H45D), C51(H51A,H51B),
  C57(H57A,H57B), C63(H63A,H63B), C69(H69A,H69B), C75(H75A,H75B), C81(H81A,
 H81B), C87(H87A,H87B)
9.e Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N10(H10), N13(H13), N16(H16), N19(H19), N22(H22),
 N25(H25), N28(H28), N31(H31), N34(H34), N37(H37), N40(H40), N43(H43), C5(H5),
 C6(H6), C11(H11), C12(H12), C17(H17), C18(H18), C23(H23), C24(H24), C29(H29),
 C30(H30), C35(H35), C36(H36), C41(H41), C42(H42), C47(H47), C48(H48), C53(H53),
  C54(H54), C59(H59), C60(H60), C65(H65), C66(H66), C71(H71), C72(H72),
 C77(H77), C78(H78), C83(H83), C84(H84), C89(H89), C90(H90)
9.f Idealised Me refined as rotating group:
 N33(H33A,H33B,H33C), N36(H36A,H36B,H36C), N39(H39A,H39B,H39C), N42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.823881 0.823450 0.769010 0.02095(10) Uani 1 1 d . . . . .
Nd2 Nd 0.876509 0.836529 0.563750 0.02050(10) Uani 1 1 d . . . . .
Nd3 Nd 0.699981 0.898130 0.659470 0.02198(10) Uani 1 1 d . . . . .
Nd4 Nd 0.697770 0.774819 0.608710 0.01765(9) Uani 1 1 d . . . . .
Nd5 Nd 0.673800 0.675961 0.475649 0.01893(9) Uani 1 1 d . . . . .
Nd6 Nd 0.496149 0.743500 0.551981 0.02180(10) Uani 1 1 d . . . . .
Nd7 Nd 0.621331 0.662201 0.668311 0.01747(9) Uani 1 1 d . . . . .
Nd8 Nd 0.692321 0.548310 0.732369 0.02184(10) Uani 1 1 d . . . . .
Nd9 Nd 0.492320 0.602680 0.793640 0.02276(10) Uani 1 1 d . . . . .
Nd10 Nd 0.701160 0.639050 0.863381 0.01916(9) Uani 1 1 d . . . . .
Nd11 Nd 0.893630 0.631520 0.982209 0.02611(11) Uani 1 1 d . . . . .
Nd12 Nd 0.688941 0.671281 1.056240 0.02352(10) Uani 1 1 d . . . . .
Nd13 Nd 0.823371 0.739519 0.929190 0.02202(10) Uani 1 1 d . . . . .
Nd14 Nd 1.005529 0.808070 0.879910 0.02990(12) Uani 1 1 d D . . . .
Nd15 Nd 0.813251 0.855841 0.974679 0.03007(12) Uani 1 1 d . U . . .
I3A I 0.73065(7) 0.72698(4) 0.76898(6) 0.0253(2) Uiso 0.5 1 d . . P A 6
O1 O 0.9650(4) 0.8274(2) 0.7531(4) 0.0285(15) Uani 1 1 d . . . . .
O1Q O 0.8319(4) 0.7868(2) 0.6547(4) 0.0225(13) Uani 1 1 d . . . . .
H1Q H 0.863141 0.760274 0.657507 0.027 Uiso 1 1 calc R U . . .
O1W O 0.9963(5) 0.8758(3) 0.5095(5) 0.0380(18) Uani 1 1 d D . . . .
H1WA H 1.038505 0.859918 0.514697 0.057 Uiso 1 1 d R U . . .
H1WB H 0.990384 0.878411 0.462491 0.057 Uiso 1 1 d R U . . .
O2 O 0.9960(4) 0.8423(3) 0.6418(4) 0.0339(17) Uani 1 1 d . . . . .
O2Q O 0.6952(4) 0.8252(2) 0.7074(3) 0.0206(12) Uani 1 1 d . . . . .
H2Q H 0.651439 0.820449 0.740020 0.025 Uiso 1 1 calc R U . . .
O2W O 0.6128(5) 0.9629(3) 0.6209(6) 0.046(2) Uani 1 1 d . . . . .
H2WA H 0.640464 0.985863 0.620753 0.068 Uiso 1 1 d R U . . .
H2WB H 0.597624 0.959623 0.576892 0.068 Uiso 1 1 d R U . . .
O3 O 0.7956(4) 0.7755(2) 0.5142(4) 0.0247(13) Uani 1 1 d . . . . .
O3Q O 0.8365(4) 0.8744(2) 0.6702(4) 0.0229(13) Uani 1 1 d D . . . .
H3Q H 0.872262 0.898185 0.682900 0.027 Uiso 1 1 calc R U . . .
O3W O 0.6995(8) 0.6746(5) 0.3434(5) 0.084(4) Uani 1 1 d . U . . .
H3WA H 0.685523 0.702404 0.316433 0.127 Uiso 1 1 d R U . . .
H3WB H 0.665150 0.654530 0.311158 0.127 Uiso 1 1 d R U . . .
O4 O 0.7784(5) 0.7239(2) 0.4357(4) 0.0280(15) Uani 1 1 d . . . . .
O4Q O 0.7343(4) 0.8459(2) 0.5696(3) 0.0216(13) Uani 1 1 d . . . . .
H4Q H 0.710764 0.852862 0.521966 0.026 Uiso 1 1 calc R U . . .
O4W O 0.3455(8) 0.7490(5) 0.5045(8) 0.079(4) Uani 1 1 d . . . . .
H4WA H 0.325686 0.723350 0.499627 0.119 Uiso 1 1 d R U . . .
H4WB H 0.342925 0.759671 0.460881 0.119 Uiso 1 1 d R U . . .
O5 O 0.6738(4) 0.6158(2) 0.5706(4) 0.0226(13) Uani 1 1 d . . . . .
O5Q O 0.7186(4) 0.6985(2) 0.5950(3) 0.0193(12) Uani 1 1 d . . . . .
H5Q H 0.772700 0.689633 0.606755 0.023 Uiso 1 1 calc R U . . .
O5W O 0.7351(7) 0.4770(3) 0.6787(6) 0.057(3) Uani 1 1 d . . . . .
H5WA H 0.781139 0.470808 0.656339 0.086 Uiso 1 1 d R U . . .
H5WB H 0.707440 0.451718 0.677342 0.086 Uiso 1 1 d R U . . .
O6 O 0.6818(5) 0.5473(2) 0.5988(4) 0.0317(16) Uani 1 1 d . . . . .
O6Q O 0.5840(4) 0.7364(2) 0.6549(3) 0.0202(12) Uani 1 1 d . . . . .
H6Q H 0.563535 0.749052 0.699287 0.024 Uiso 1 1 calc R U . . .
O6W O 0.3786(7) 0.5687(5) 0.8556(6) 0.072(4) Uani 1 1 d . . . . .
H6WA H 0.336585 0.563354 0.831130 0.107 Uiso 1 1 d R U . . .
H6WB H 0.368905 0.560184 0.898350 0.107 Uiso 1 1 d DR U . . .
O7 O 0.7808(4) 0.5731(2) 0.8395(4) 0.0298(15) Uani 1 1 d . U . . .
O7Q O 0.6261(4) 0.7470(2) 0.5027(4) 0.0223(13) Uani 1 1 d . . . . .
H7Q H 0.628543 0.766480 0.461027 0.027 Uiso 1 1 calc R U . . .
O7W O 0.6536(5) 0.6808(3) 1.1851(4) 0.0328(16) Uani 1 1 d . . . . .
H7WA H 0.620817 0.701509 1.188387 0.049 Uiso 1 1 d R U . . .
H7WB H 0.628451 0.658580 1.199268 0.049 Uiso 1 1 d R U . . .
O8 O 0.8719(5) 0.5614(3) 0.9244(5) 0.0400(19) Uani 1 1 d . U . . .
O8Q O 0.5610(4) 0.6746(2) 0.5517(3) 0.0206(12) Uani 1 1 d . . . . .
H8Q H 0.524655 0.651252 0.537919 0.025 Uiso 1 1 calc R U . . .
O8W O 1.1498(9) 0.8059(6) 0.9250(11) 0.114(6) Uani 1 1 d . U . . .
H8WA H 1.195479 0.812032 0.910179 0.171 Uiso 1 1 d DR U . . .
H8WB H 1.157759 0.796102 0.967749 0.171 Uiso 1 1 d DR U . . .
O9 O 0.9505(4) 0.7035(3) 0.9564(4) 0.0330(17) Uani 1 1 d . . . . .
O9Q O 0.7211(4) 0.6242(2) 0.7352(3) 0.0215(13) Uani 1 1 d . . . . .
H9Q H 0.774320 0.630967 0.719702 0.026 Uiso 1 1 calc R U . . .
O9W O 1.0453(8) 0.8606(5) 0.9677(8) 0.082(4) Uani 1 1 d . . . . .
H9WA H 1.012629 0.862247 1.006291 0.122 Uiso 1 1 d R U . . .
H9WB H 1.042191 0.888179 0.949820 0.122 Uiso 1 1 d R U . . .
O10 O 1.0527(5) 0.7460(3) 0.9508(5) 0.044(2) Uani 1 1 d . . . . .
O10Q O 0.5869(4) 0.6609(2) 0.7966(3) 0.0218(13) Uani 1 1 d . . . . .
H10Q H 0.565001 0.688312 0.813469 0.026 Uiso 1 1 calc R U . . .
O11 O 0.7539(5) 0.8907(2) 0.7882(4) 0.0288(15) Uani 1 1 d . . . . .
O11Q O 0.5801(4) 0.5905(2) 0.6950(3) 0.0222(13) Uani 1 1 d . . . . .
H11Q H 0.552451 0.577410 0.653318 0.027 Uiso 1 1 calc R U . . .
O12 O 0.7602(6) 0.9148(3) 0.8979(4) 0.040(2) Uani 1 1 d . . . . .
O12Q O 0.6218(4) 0.5766(2) 0.8341(3) 0.0235(13) Uani 1 1 d . . . . .
H12Q H 0.619095 0.556088 0.874430 0.028 Uiso 1 1 calc R U . . .
O13 O 0.7641(5) 0.7838(2) 1.0212(4) 0.0304(16) Uani 1 1 d . . . . .
O13Q O 0.8325(4) 0.6668(2) 0.8790(4) 0.0266(14) Uani 1 1 d . . . . .
H13Q H 0.863517 0.665210 0.835058 0.032 Uiso 1 1 calc R U . . .
O14 O 0.7012(5) 0.7455(3) 1.1002(4) 0.0363(18) Uani 1 1 d . . . . .
O14Q O 0.6986(4) 0.7041(2) 0.9370(4) 0.0254(14) Uani 1 1 d . . . . .
H14Q H 0.654121 0.723077 0.924712 0.030 Uiso 1 1 calc R U . . .
O15 O 0.6040(4) 0.6363(2) 0.9587(3) 0.0258(14) Uani 1 1 d . . . . .
O15Q O 0.7545(4) 0.6193(2) 0.9806(3) 0.0243(14) Uani 1 1 d . . . . .
H15Q H 0.741421 0.589530 0.993561 0.029 Uiso 1 1 calc R U . . .
O16 O 0.4944(4) 0.6044(3) 0.9253(4) 0.0337(17) Uani 1 1 d . . . . .
O16Q O 0.8227(4) 0.6916(2) 1.0329(4) 0.0275(15) Uani 1 1 d . . . . .
H16Q H 0.849702 0.703948 1.075635 0.033 Uiso 1 1 calc R U . . .
O17 O 0.4802(4) 0.6568(2) 0.6888(4) 0.0222(13) Uani 1 1 d . . . . .
O17Q O 0.8977(4) 0.7654(2) 0.8310(4) 0.0231(13) Uani 1 1 d . . . . .
H17Q H 0.914481 0.742489 0.798142 0.028 Uiso 1 1 calc R U . . .
O18 O 0.4074(4) 0.6938(3) 0.6120(4) 0.0315(16) Uani 1 1 d . . . . .
O18Q O 0.7642(4) 0.8062(2) 0.8812(4) 0.0251(14) Uani 1 1 d . . . . .
H18Q H 0.706731 0.805032 0.877620 0.030 Uiso 1 1 calc R U . . .
O19 O 0.5725(4) 0.8113(2) 0.5837(4) 0.0254(14) Uani 1 1 d . . . . .
O19Q O 0.9093(4) 0.7973(2) 0.9712(4) 0.0294(15) Uani 1 1 d . . . . .
H19Q H 0.933336 0.791292 1.019026 0.035 Uiso 1 1 calc R U . . .
O20 O 0.5773(5) 0.8815(2) 0.5928(5) 0.038(2) Uani 1 1 d . . . . .
O20Q O 0.8953(4) 0.8570(2) 0.8686(4) 0.0272(14) Uani 1 1 d . . . . .
H20Q H 0.912093 0.886365 0.856589 0.033 Uiso 1 1 calc R U . . .
O21 O 0.8492(5) 0.9056(2) 0.5110(5) 0.0338(17) Uani 1 1 d . . . . .
O22 O 0.7575(4) 0.9421(2) 0.5670(4) 0.0285(15) Uani 1 1 d . . . . .
O23 O 0.5559(6) 0.6742(3) 0.3951(4) 0.045(2) Uani 1 1 d . . . . .
O24 O 0.4659(6) 0.7178(3) 0.4340(5) 0.047(2) Uani 1 1 d . . . . .
O25 O 0.5870(5) 0.4973(3) 0.7258(5) 0.0391(19) Uani 1 1 d . . . . .
O26 O 0.4795(5) 0.5272(3) 0.7660(5) 0.043(2) Uani 1 1 d . . . . .
O27 O 0.8731(5) 0.5996(3) 1.0972(4) 0.0374(18) Uani 1 1 d . . . . .
O28 O 0.7619(5) 0.6249(3) 1.1399(4) 0.0384(19) Uani 1 1 d . . . . .
O29 O 0.9328(8) 0.8899(4) 1.0224(7) 0.072(3) Uani 1 1 d . U . . .
O30 O 0.9982(11) 0.9542(6) 1.0372(10) 0.103(4) Uani 1 1 d . U . . .
N1 N 1.1156(5) 0.7061(4) 0.7329(6) 0.040(2) Uani 1 1 d . . . . .
H1 H 1.118170 0.679328 0.720464 0.048 Uiso 1 1 calc R U . . .
N2 N 1.0878(6) 0.7628(4) 0.7944(6) 0.037(2) Uani 1 1 d . . . . .
N3 N 1.0906(7) 0.8618(4) 0.8097(6) 0.048(3) Uani 1 1 d . . . . .
H3A H 1.072999 0.888492 0.817454 0.058 Uiso 1 1 calc R U . . .
H3B H 1.139900 0.860407 0.827063 0.058 Uiso 1 1 calc R U . . .
N4 N 1.0456(6) 0.7215(3) 0.5344(7) 0.046(3) Uani 1 1 d . . . . .
H4 H 1.079141 0.704200 0.554792 0.055 Uiso 1 1 calc R U . . .
N5 N 0.9678(5) 0.7760(3) 0.5189(5) 0.0302(18) Uani 1 1 d . . . . .
N6 N 0.8582(5) 0.8281(3) 0.4254(5) 0.0288(18) Uani 1 1 d D . . . .
H6A H 0.816322 0.843541 0.411182 0.035 Uiso 1 1 calc R U . . .
H6B H 0.899961 0.839596 0.404350 0.035 Uiso 1 1 calc R U . . .
N7 N 0.9213(6) 0.6166(4) 0.5007(10) 0.065(4) Uani 1 1 d D . . . .
H7 H 0.970011 0.620665 0.512935 0.078 Uiso 1 1 calc R U . . .
N8 N 0.8004(5) 0.6293(3) 0.4688(5) 0.0298(18) Uani 1 1 d . . . . .
N9 N 0.6369(5) 0.6002(3) 0.4348(4) 0.0273(17) Uani 1 1 d . . . . .
H9A H 0.584661 0.598092 0.434484 0.033 Uiso 1 1 calc R U . . .
H9B H 0.652043 0.596984 0.389155 0.033 Uiso 1 1 calc R U . . .
N10 N 0.9511(12) 0.5600(7) 0.6612(13) 0.111(5) Uani 1 1 d D U . . .
H10 H 0.985208 0.570682 0.632428 0.133 Uiso 1 1 calc R U . . .
N11 N 0.8319(9) 0.5486(5) 0.6973(9) 0.079(4) Uani 1 1 d D U . . .
N12 N 0.7390(7) 0.4933(3) 0.8314(6) 0.042(2) Uani 1 1 d D U . . .
H12A H 0.703411 0.492718 0.866001 0.051 Uiso 1 1 calc R U . . .
H12B H 0.740136 0.467111 0.811378 0.051 Uiso 1 1 calc R U . . .
N13 N 1.0925(10) 0.5987(7) 0.8276(10) 0.087(4) Uani 1 1 d . U . . .
H13 H 1.106908 0.584171 0.790277 0.104 Uiso 1 1 calc R U . . .
N14 N 1.0198(10) 0.6213(6) 0.9129(9) 0.081(4) Uani 1 1 d D U . . .
N15 N 1.0086(7) 0.6588(4) 1.0648(5) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.988973 0.673178 1.102113 0.052 Uiso 1 1 calc R U . . .
H15B H 1.034971 0.636102 1.082580 0.052 Uiso 1 1 calc R U . . .
N16 N 0.4842(9) 0.9141(7) 0.8035(10) 0.085(6) Uani 1 1 d . . . . .
H16 H 0.437298 0.906218 0.814079 0.102 Uiso 1 1 calc R U . . .
N17 N 0.5942(6) 0.9161(4) 0.7537(6) 0.043(3) Uani 1 1 d . . . . .
N18 N 0.7501(7) 0.9651(3) 0.7278(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.801575 0.967703 0.720928 0.050 Uiso 1 1 calc R U . . .
H18B H 0.726601 0.988336 0.708784 0.050 Uiso 1 1 calc R U . . .
N19 N 0.5438(7) 0.8636(4) 0.9757(7) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.500651 0.867269 0.951040 0.060 Uiso 1 1 calc R U . . .
N20 N 0.6682(8) 0.8623(4) 1.0032(6) 0.048(3) Uani 1 1 d . . . . .
N21 N 0.8063(7) 0.8428(3) 1.1118(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.850839 0.830266 1.127193 0.050 Uiso 1 1 calc R U . . .
H21B H 0.802829 0.868239 1.134181 0.050 Uiso 1 1 calc R U . . .
N22 N 0.4487(7) 0.7437(4) 1.0557(8) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.423814 0.767838 1.052085 0.068 Uiso 1 1 calc R U . . .
N23 N 0.5448(6) 0.6982(3) 1.0611(5) 0.035(2) Uani 1 1 d D . . . .
N24 N 0.6038(6) 0.6069(3) 1.0887(4) 0.033(2) Uani 1 1 d . . . . .
H24A H 0.632312 0.582957 1.083659 0.040 Uiso 1 1 calc R U . . .
H24B H 0.591989 0.608997 1.135372 0.040 Uiso 1 1 calc R U . . .
N25 N 0.3481(10) 0.7157(5) 0.8841(7) 0.072(5) Uani 1 1 d . . . . .
H25 H 0.340562 0.733419 0.919251 0.086 Uiso 1 1 calc R U . . .
N26 N 0.3965(6) 0.6630(4) 0.8253(5) 0.038(2) Uani 1 1 d . . . . .
N27 N 0.3762(5) 0.5967(3) 0.7032(5) 0.0283(18) Uani 1 1 d . . . . .
H27A H 0.389876 0.579262 0.667194 0.034 Uiso 1 1 calc R U . . .
H27B H 0.336076 0.584429 0.725482 0.034 Uiso 1 1 calc R U . . .
N28 N 0.3622(7) 0.8101(5) 0.7337(7) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.343345 0.808850 0.776579 0.067 Uiso 1 1 calc R U . . .
N29 N 0.4156(5) 0.7905(3) 0.6356(6) 0.035(2) Uani 1 1 d . . . . .
N30 N 0.4670(7) 0.8123(3) 0.4793(7) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.498716 0.813256 0.441581 0.052 Uiso 1 1 calc R U . . .
H30B H 0.417681 0.811195 0.462030 0.052 Uiso 1 1 calc R U . . .
N31 N 0.9890(6) 1.0191(4) 0.6149(6) 0.048(2) Uani 1 1 d D U . . .
H31 H 1.001603 1.036372 0.649946 0.057 Uiso 1 1 calc R U . . .
N32 N 0.9802(6) 0.9631(3) 0.5497(6) 0.037(2) Uani 1 1 d D U . . .
N33 N 0.7515(6) 1.0046(3) 0.4739(6) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.754646 1.011087 0.521043 0.041 Uiso 1 1 calc R U . . .
H33B H 0.702626 0.996275 0.462293 0.041 Uiso 1 1 calc R U . . .
H33C H 0.763686 1.027862 0.447976 0.041 Uiso 1 1 calc R U . . .
N34 N 0.4919(11) 0.7917(6) 0.2449(11) 0.102(5) Uani 1 1 d D U . . .
H34 H 0.481854 0.818905 0.241638 0.122 Uiso 1 1 calc R U . . .
N35 N 0.5588(11) 0.7339(7) 0.2608(10) 0.100(5) Uani 1 1 d D U . . .
N36 N 0.3586(8) 0.6916(7) 0.3492(8) 0.076(5) Uani 1 1 d . . . . .
H36A H 0.328889 0.679137 0.382388 0.091 Uiso 1 1 calc R U . . .
H36B H 0.333093 0.691489 0.306412 0.091 Uiso 1 1 calc R U . . .
H36C H 0.368983 0.718754 0.362376 0.091 Uiso 1 1 calc R U . . .
N37 N 0.6034(11) 0.4099(6) 0.8985(10) 0.091(4) Uani 1 1 d D U . . .
H37 H 0.636483 0.414173 0.933949 0.109 Uiso 1 1 calc R U . . .
N38 N 0.5447(11) 0.3815(6) 0.8040(10) 0.088(4) Uani 1 1 d D U . . .
N39 N 0.5124(11) 0.4336(6) 0.6633(10) 0.087(6) Uani 1 1 d . U . . .
H39A H 0.562926 0.433487 0.677351 0.105 Uiso 1 1 calc R U . . .
H39B H 0.507826 0.444008 0.618304 0.105 Uiso 1 1 calc R U . . .
H39C H 0.493750 0.406673 0.664156 0.105 Uiso 1 1 calc R U . . .
N40 N 0.9984(7) 0.6544(4) 1.2812(8) 0.060(3) Uani 1 1 d D U . . .
H40 H 1.024574 0.678173 1.279128 0.072 Uiso 1 1 calc R U . . .
N41 N 0.9725(7) 0.5870(4) 1.2948(8) 0.056(3) Uani 1 1 d D U . . .
N42 N 0.8773(7) 0.5349(4) 1.1836(6) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.859785 0.508545 1.194209 0.054 Uiso 1 1 calc R U . . .
H42B H 0.920410 0.540531 1.210467 0.054 Uiso 1 1 calc R U . . .
H42C H 0.888734 0.536113 1.136771 0.054 Uiso 1 1 calc R U . . .
N43 N 0.6760(14) 1.0435(8) 0.9961(12) 0.124(4) Uani 1 1 d D U . . .
H43 H 0.625482 1.041416 0.993250 0.149 Uiso 1 1 calc R U . . .
N44 N 0.7972(13) 1.0525(7) 0.9664(12) 0.113(4) Uani 1 1 d D U . . .
N45 N 0.7997(11) 0.9283(5) 1.0362(8) 0.071(3) Uani 1 1 d . U . . .
H45A H 0.752544 0.939408 1.025217 0.085 Uiso 1 1 calc R U . . .
H45B H 0.803222 0.924805 1.084124 0.085 Uiso 1 1 calc R U . . .
C1 C 1.0110(6) 0.8404(3) 0.7064(6) 0.028(2) Uani 1 1 d . . . . .
C2 C 1.0905(7) 0.8540(4) 0.7334(7) 0.039(3) Uani 1 1 d . . . . .
H2 H 1.105418 0.880580 0.708541 0.047 Uiso 1 1 calc R U . . .
C3 C 1.1511(7) 0.8180(5) 0.7161(8) 0.050(3) Uani 1 1 d . . . . .
H3C H 1.161682 0.819193 0.664721 0.060 Uiso 1 1 calc R U . . .
H3D H 1.199953 0.824554 0.742149 0.060 Uiso 1 1 calc R U . . .
C4 C 1.1288(7) 0.7754(5) 0.7335(7) 0.040(3) Uani 1 1 d . . . . .
C5 C 1.1458(7) 0.7388(5) 0.6981(7) 0.047(3) Uani 1 1 d . . . . .
H5 H 1.174308 0.736936 0.655812 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0803(6) 0.7217(4) 0.7907(7) 0.035(2) Uani 1 1 d . . . . .
H6 H 1.053613 0.705032 0.824096 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8036(6) 0.7592(3) 0.4537(6) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.8483(7) 0.7850(3) 0.3991(5) 0.030(2) Uani 1 1 d D . . . .
H8 H 0.819066 0.785420 0.352607 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9284(7) 0.7639(4) 0.3895(6) 0.037(3) Uani 1 1 d . . . . .
H9C H 0.921192 0.738055 0.360252 0.045 Uiso 1 1 calc R U . . .
H9D H 0.961285 0.783514 0.362758 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9683(7) 0.7525(4) 0.4545(6) 0.034(2) Uani 1 1 d . . . . .
C11 C 1.0180(7) 0.7185(4) 0.4663(7) 0.038(3) Uani 1 1 d . . . . .
H11 H 1.030396 0.697188 0.432945 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0134(6) 0.7554(4) 0.5657(7) 0.036(2) Uani 1 1 d . . . . .
H12 H 1.021820 0.763423 0.613900 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6747(6) 0.5768(3) 0.5556(5) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.6691(6) 0.5648(3) 0.4772(6) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.635327 0.539391 0.471149 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7524(7) 0.5540(3) 0.4523(6) 0.032(2) Uani 1 1 d . . . . .
H15C H 0.768625 0.527025 0.474639 0.039 Uiso 1 1 calc R U . . .
H15D H 0.750190 0.549526 0.400229 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8109(6) 0.5857(4) 0.4684(7) 0.034(2) Uani 1 1 d D . . . .
C17 C 0.8850(8) 0.5782(4) 0.4915(12) 0.064(5) Uani 1 1 d D . . . .
H17 H 0.907457 0.551195 0.499672 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8686(7) 0.6466(4) 0.4875(9) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.878097 0.676133 0.490912 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8223(6) 0.5489(3) 0.8779(6) 0.033(2) Uani 1 1 d D U . . .
C20 C 0.8154(8) 0.5018(4) 0.8651(8) 0.048(3) Uani 1 1 d D U . . .
H20 H 0.821566 0.485851 0.910722 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8786(10) 0.4887(6) 0.8124(10) 0.076(4) Uani 1 1 d D U . . .
H21C H 0.864035 0.461112 0.791220 0.092 Uiso 1 1 calc R U . . .
H21D H 0.927493 0.484619 0.839660 0.092 Uiso 1 1 calc R U . . .
C22 C 0.8945(12) 0.5232(7) 0.7458(11) 0.091(4) Uani 1 1 d D U . . .
C23 C 0.9712(13) 0.5341(8) 0.7167(13) 0.097(5) Uani 1 1 d D U . . .
H23 H 1.020976 0.525305 0.732693 0.116 Uiso 1 1 calc R U . . .
C24 C 0.8719(13) 0.5683(7) 0.6537(13) 0.099(5) Uani 1 1 d D U . . .
H24 H 0.850688 0.587031 0.618941 0.119 Uiso 1 1 calc R U . . .
C25 C 1.0183(6) 0.7143(4) 0.9743(6) 0.034(2) Uani 1 1 d . . . . .
C26 C 1.0617(6) 0.6862(5) 1.0279(7) 0.044(3) Uani 1 1 d . . . . .
H26 H 1.089429 0.704492 1.063472 0.052 Uiso 1 1 calc R U . . .
C27 C 1.1225(9) 0.6584(5) 0.9878(8) 0.053(4) Uani 1 1 d . . . . .
H27C H 1.165454 0.677050 0.973980 0.064 Uiso 1 1 calc R U . . .
H27D H 1.143973 0.637286 1.021727 0.064 Uiso 1 1 calc R U . . .
C28 C 1.0946(11) 0.6360(6) 0.9245(12) 0.070(4) Uani 1 1 d . U . . .
C29 C 1.1413(12) 0.6216(7) 0.8701(12) 0.075(4) Uani 1 1 d . U . . .
H29 H 1.194665 0.626598 0.864294 0.089 Uiso 1 1 calc R U . . .
C30 C 1.0185(14) 0.6011(9) 0.8499(12) 0.094(5) Uani 1 1 d D U . . .
H30 H 0.974092 0.590368 0.825469 0.112 Uiso 1 1 calc R U . . .
C31 C 0.7527(7) 0.9196(3) 0.8321(6) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.7366(9) 0.9642(3) 0.8052(6) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.773073 0.984221 0.829631 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6509(12) 0.9782(5) 0.8206(9) 0.061(5) Uani 1 1 d . . . . .
H33D H 0.647591 0.984942 0.871750 0.073 Uiso 1 1 calc R U . . .
H33E H 0.639739 1.004527 0.793750 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5931(9) 0.9482(5) 0.8029(8) 0.053(4) Uani 1 1 d . . . . .
C35 C 0.5247(13) 0.9458(9) 0.8336(10) 0.081(7) Uani 1 1 d . . . . .
H35 H 0.507545 0.963543 0.870757 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5287(8) 0.8968(7) 0.7543(9) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.514257 0.873878 0.724243 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7344(7) 0.7781(4) 1.0820(6) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.7398(8) 0.8157(4) 1.1328(6) 0.043(3) Uani 1 1 d D . . . .
H38 H 0.750167 0.804859 1.181980 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6655(10) 0.8411(5) 1.1326(7) 0.060(4) Uani 1 1 d D . . . .
H39D H 0.676066 0.868249 1.157013 0.072 Uiso 1 1 calc R U . . .
H39E H 0.627862 0.825459 1.161373 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6274(8) 0.8508(4) 1.0610(8) 0.048(3) Uani 1 1 d D . . . .
C41 C 0.5506(9) 0.8507(4) 1.0443(9) 0.052(4) Uani 1 1 d . . . . .
H41 H 0.509917 0.843096 1.074574 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6146(9) 0.8697(4) 0.9530(9) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.625867 0.878330 0.906012 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5434(6) 0.6148(3) 0.9703(5) 0.0254(19) Uani 1 1 d . . . . .
C44 C 0.5311(7) 0.6016(4) 1.0470(5) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.514597 0.571318 1.048411 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4681(7) 0.6300(5) 1.0809(7) 0.042(3) Uani 1 1 d . . . . .
H45C H 0.417065 0.621016 1.061784 0.050 Uiso 1 1 calc R U . . .
H45D H 0.468786 0.624769 1.132800 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4763(7) 0.6769(5) 1.0688(6) 0.044(3) Uani 1 1 d D . . . .
C47 C 0.4172(9) 0.7060(6) 1.0654(9) 0.062(5) Uani 1 1 d . . . . .
H47 H 0.363761 0.700208 1.069368 0.075 Uiso 1 1 calc R U . . .
C48 C 0.5259(8) 0.7384(5) 1.0523(9) 0.054(4) Uani 1 1 d . . . . .
H48 H 0.561546 0.760658 1.044608 0.064 Uiso 1 1 calc R U . . .
C49 C 0.4177(5) 0.6644(3) 0.6558(5) 0.0254(19) Uani 1 1 d . . . . .
C50 C 0.3496(5) 0.6373(3) 0.6721(5) 0.0255(19) Uani 1 1 d . . . . .
H50 H 0.320146 0.631301 0.626901 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2957(6) 0.6596(4) 0.7241(6) 0.033(2) Uani 1 1 d . . . . .
H51A H 0.268479 0.682445 0.697706 0.039 Uiso 1 1 calc R U . . .
H51B H 0.256213 0.638888 0.738435 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3306(6) 0.6785(4) 0.7906(6) 0.034(2) Uani 1 1 d . . . . .
C53 C 0.3005(9) 0.7115(5) 0.8267(7) 0.055(4) Uani 1 1 d . . . . .
H53 H 0.256283 0.727910 0.814514 0.066 Uiso 1 1 calc R U . . .
C54 C 0.4077(9) 0.6895(6) 0.8805(7) 0.054(4) Uani 1 1 d . . . . .
H54 H 0.451308 0.689427 0.912012 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5489(6) 0.8484(3) 0.5690(7) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.4771(7) 0.8511(4) 0.5207(9) 0.045(3) Uani 1 1 d . . . . .
H56 H 0.483223 0.875376 0.487203 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4050(7) 0.8592(4) 0.5660(9) 0.049(4) Uani 1 1 d . . . . .
H57A H 0.406060 0.889168 0.581250 0.059 Uiso 1 1 calc R U . . .
H57B H 0.358788 0.855483 0.534721 0.059 Uiso 1 1 calc R U . . .
C58 C 0.3949(6) 0.8325(4) 0.6305(9) 0.048(4) Uani 1 1 d . . . . .
C59 C 0.3626(8) 0.8438(5) 0.6925(10) 0.056(4) Uani 1 1 d . . . . .
H59 H 0.343623 0.871018 0.704075 0.067 Uiso 1 1 calc R U . . .
C60 C 0.3959(7) 0.7776(5) 0.6984(8) 0.042(3) Uani 1 1 d . . . . .
H60 H 0.403886 0.749952 0.716788 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8039(6) 0.9354(3) 0.5162(6) 0.0255(19) Uani 1 1 d . . . . .
C62 C 0.8064(6) 0.9697(3) 0.4584(5) 0.027(2) Uani 1 1 d . . . . .
H62 H 0.789021 0.956325 0.412543 0.033 Uiso 1 1 calc R U . . .
C63 C 0.8901(7) 0.9852(4) 0.4491(6) 0.032(2) Uani 1 1 d . . . . .
H63A H 0.918247 0.963614 0.421881 0.039 Uiso 1 1 calc R U . . .
H63B H 0.888652 1.011428 0.420372 0.039 Uiso 1 1 calc R U . . .
C64 C 0.9348(7) 0.9940(3) 0.5171(6) 0.034(2) Uani 1 1 d D U . . .
C65 C 0.9403(7) 1.0282(4) 0.5583(7) 0.039(2) Uani 1 1 d D U . . .
H65 H 0.914924 1.054389 0.549862 0.046 Uiso 1 1 calc R U . . .
C66 C 1.0135(8) 0.9796(4) 0.6075(7) 0.045(3) Uani 1 1 d D U . . .
H66 H 1.049099 0.965521 0.638516 0.054 Uiso 1 1 calc R U . . .
C67 C 0.4921(8) 0.6886(4) 0.3947(6) 0.038(3) Uani 1 1 d . . . . .
C68 C 0.4283(9) 0.6690(5) 0.3438(8) 0.051(3) Uani 1 1 d . U . . .
H68 H 0.420676 0.638280 0.353884 0.062 Uiso 1 1 calc R U . . .
C69 C 0.4604(12) 0.6762(7) 0.2640(10) 0.082(4) Uani 1 1 d D U . . .
H69A H 0.506931 0.658722 0.257282 0.098 Uiso 1 1 calc R U . . .
H69B H 0.420741 0.667468 0.228250 0.098 Uiso 1 1 calc R U . . .
C70 C 0.4801(12) 0.7232(6) 0.2539(11) 0.091(4) Uani 1 1 d D U . . .
C71 C 0.4375(12) 0.7602(7) 0.2452(12) 0.093(5) Uani 1 1 d D U . . .
H71 H 0.383135 0.763066 0.240478 0.112 Uiso 1 1 calc R U . . .
C72 C 0.5693(13) 0.7734(9) 0.2508(13) 0.106(5) Uani 1 1 d D U . . .
H72 H 0.617106 0.787797 0.247878 0.127 Uiso 1 1 calc R U . . .
C73 C 0.5150(7) 0.4990(4) 0.7371(7) 0.038(3) Uani 1 1 d . . . . .
C74 C 0.4681(8) 0.4604(5) 0.7120(8) 0.049(3) Uani 1 1 d . . . . .
H74 H 0.421324 0.470931 0.685376 0.059 Uiso 1 1 calc R U . . .
C75 C 0.4412(12) 0.4342(6) 0.7748(12) 0.076(6) Uani 1 1 d . . . . .
H75A H 0.407210 0.451920 0.804069 0.091 Uiso 1 1 calc R U . . .
H75B H 0.410240 0.410091 0.756490 0.091 Uiso 1 1 calc R U . . .
C76 C 0.5044(11) 0.4179(6) 0.8201(11) 0.077(4) Uani 1 1 d D U . . .
C77 C 0.5387(12) 0.4356(6) 0.8798(11) 0.082(4) Uani 1 1 d D U . . .
H77 H 0.522313 0.460237 0.903969 0.098 Uiso 1 1 calc R U . . .
C78 C 0.6042(12) 0.3773(7) 0.8506(12) 0.086(5) Uani 1 1 d D U . . .
H78 H 0.641166 0.355180 0.850387 0.103 Uiso 1 1 calc R U . . .
C79 C 0.8174(6) 0.6007(4) 1.1399(6) 0.035(2) Uani 1 1 d . . . . .
C80 C 0.8166(7) 0.5668(4) 1.1992(6) 0.035(2) Uani 1 1 d . . . . .
H80 H 0.765322 0.552363 1.197684 0.043 Uiso 1 1 calc R U . . .
C81 C 0.8294(7) 0.5858(4) 1.2720(6) 0.039(3) Uani 1 1 d . . . . .
H81A H 0.786781 0.605579 1.281626 0.047 Uiso 1 1 calc R U . . .
H81B H 0.827872 0.562898 1.307900 0.047 Uiso 1 1 calc R U . . .
C82 C 0.9041(7) 0.6089(4) 1.2804(6) 0.036(2) Uani 1 1 d D U . . .
C83 C 0.9216(7) 0.6500(4) 1.2689(8) 0.047(3) Uani 1 1 d D U . . .
H83 H 0.886648 0.671743 1.254801 0.056 Uiso 1 1 calc R U . . .
C84 C 1.0279(9) 0.6161(4) 1.2972(11) 0.065(4) Uani 1 1 d D U . . .
H84 H 1.080573 0.610684 1.308468 0.079 Uiso 1 1 calc R U . . .
C85 C 0.9381(14) 0.9323(7) 1.0252(11) 0.078(3) Uani 1 1 d . U . . .
C86 C 0.8637(15) 0.9597(7) 1.0123(13) 0.087(3) Uani 1 1 d D U . . .
H86 H 0.856888 0.964929 0.960115 0.104 Uiso 1 1 calc R U . . .
C87 C 0.8726(16) 1.0025(7) 1.0502(15) 0.100(3) Uani 1 1 d D U . . .
H87A H 0.873886 0.998419 1.102349 0.120 Uiso 1 1 calc R U . . .
H87B H 0.921012 1.016409 1.036428 0.120 Uiso 1 1 calc R U . . .
C88 C 0.8031(14) 1.0296(8) 1.0276(13) 0.107(4) Uani 1 1 d D U . . .
C89 C 0.7284(15) 1.0253(8) 1.0465(13) 0.108(4) Uani 1 1 d D U . . .
H89 H 0.712927 1.011708 1.088784 0.130 Uiso 1 1 calc R U . . .
C90 C 0.7233(15) 1.0643(8) 0.9543(13) 0.111(4) Uani 1 1 d D U . . .
H90 H 0.707218 1.084857 0.920206 0.134 Uiso 1 1 calc R U . . .
I1A I 0.90057(11) 0.68143(7) 0.69454(10) 0.0301(4) Uani 0.5 1 d . . P B 4
I2A I 0.56809(11) 0.77542(5) 0.83618(8) 0.0289(3) Uani 0.5 1 d . . P C 1
Cl1A Cl 0.9251(4) 0.6696(2) 0.6908(4) 0.0336(16) Uani 0.5 1 d D U P D 3
O31 O 0.9871(10) 0.6558(6) 0.6565(12) 0.053(5) Uani 0.5 1 d D U P D 3
O32 O 0.8520(11) 0.6606(8) 0.6575(13) 0.068(7) Uani 0.5 1 d D U P D 3
O33 O 0.9253(18) 0.6539(9) 0.7615(11) 0.088(9) Uani 0.5 1 d D U P D 3
O34 O 0.9280(9) 0.7167(4) 0.6972(11) 0.039(4) Uani 0.5 1 d D U P D 3
Cl2A Cl 0.5340(4) 0.78015(18) 0.8497(3) 0.0297(12) Uani 0.5 1 d D U P E 2
O35 O 0.4691(9) 0.8004(7) 0.8701(11) 0.053(5) Uani 0.5 1 d D U P E 2
O36 O 0.5229(12) 0.7433(6) 0.8042(13) 0.059(5) Uani 0.5 1 d D U P E 2
O37 O 0.5878(15) 0.7706(9) 0.9055(11) 0.075(7) Uani 0.5 1 d D U P E 2
O38 O 0.5734(17) 0.8085(8) 0.8022(16) 0.083(7) Uani 0.5 1 d D U P E 2
Cl3 Cl 0.6719(2) 0.50441(11) 1.02371(19) 0.0526(8) Uani 1 1 d D U . . .
O39 O 0.7022(11) 0.4644(4) 1.0007(9) 0.101(5) Uani 1 1 d D U . . .
O40 O 0.6096(12) 0.4983(7) 1.0711(12) 0.138(8) Uani 1 1 d D U . . .
O41 O 0.6389(11) 0.5262(5) 0.9640(8) 0.106(5) Uani 1 1 d D U . . .
O42 O 0.7321(11) 0.5310(6) 1.0542(13) 0.129(7) Uani 1 1 d D U . . .
Cl4 Cl 0.95187(19) 0.76044(10) 1.16306(17) 0.0401(6) Uani 1 1 d D U . . .
O43 O 1.0134(13) 0.7442(10) 1.2062(14) 0.190(10) Uani 1 1 d D U . . .
O44 O 0.9087(16) 0.7827(9) 1.2119(12) 0.198(10) Uani 1 1 d D U . . .
O45 O 0.9134(16) 0.7271(7) 1.1398(13) 0.178(9) Uani 1 1 d D U . . .
O46 O 0.9839(14) 0.7871(7) 1.1137(11) 0.153(8) Uani 1 1 d D U . . .
Cl5 Cl 0.96224(19) 0.95969(9) 0.79062(18) 0.0422(7) Uani 1 1 d D U . . .
O47 O 0.9477(14) 0.9466(6) 0.8608(9) 0.135(7) Uani 1 1 d D U . . .
O48 O 0.9262(11) 0.9373(6) 0.7404(10) 0.123(6) Uani 1 1 d D U . . .
O49 O 1.0435(7) 0.9561(6) 0.7796(10) 0.103(5) Uani 1 1 d D U . . .
O50 O 0.9527(9) 1.0055(4) 0.7895(8) 0.085(4) Uani 1 1 d D U . . .
Cl6 Cl 0.65073(19) 0.85044(11) 0.37465(18) 0.0462(7) Uani 1 1 d D U . . .
O51 O 0.6930(9) 0.8768(5) 0.4226(8) 0.093(5) Uani 1 1 d D U . . .
O52 O 0.6632(11) 0.8069(4) 0.3936(11) 0.118(6) Uani 1 1 d D U . . .
O53 O 0.5709(7) 0.8601(5) 0.3702(12) 0.110(6) Uani 1 1 d D U . . .
O54 O 0.6821(10) 0.8557(5) 0.3034(6) 0.090(4) Uani 1 1 d D U . . .
Cl7 Cl 0.44508(16) 0.56585(11) 0.51895(16) 0.0416(7) Uani 1 1 d . U . . .
O55 O 0.4692(11) 0.6048(5) 0.4938(10) 0.107(6) Uani 1 1 d D U . . .
O56 O 0.4531(9) 0.5349(5) 0.4631(7) 0.082(4) Uani 1 1 d D U . . .
O57 O 0.4909(9) 0.5525(6) 0.5798(8) 0.097(5) Uani 1 1 d D U . . .
O58 O 0.3655(7) 0.5668(5) 0.5368(8) 0.083(4) Uani 1 1 d D U . . .
Cl8 Cl 1.0127(5) 0.9028(3) 0.3241(4) 0.0591(18) Uani 0.5 1 d D U P . .
O59 O 1.046(3) 0.8723(12) 0.3731(12) 0.176(15) Uani 0.5 1 d D U P . .
O60 O 1.009(2) 0.8879(12) 0.2504(11) 0.125(12) Uani 0.5 1 d D U P . .
O61 O 1.039(3) 0.9463(8) 0.327(3) 0.181(17) Uani 0.5 1 d D U P . .
O62 O 0.9303(14) 0.9037(15) 0.346(2) 0.168(15) Uani 0.5 1 d D U P . .
Cl9 Cl 0.5704(6) 0.5527(3) 0.2653(5) 0.128(3) Uani 1 1 d D U . . .
O63 O 0.618(2) 0.5160(11) 0.291(3) 0.325(19) Uani 1 1 d D U . . .
O64 O 0.6102(13) 0.5938(6) 0.2600(10) 0.130(6) Uani 1 1 d D U . . .
O65 O 0.5062(14) 0.5626(9) 0.3168(14) 0.176(9) Uani 1 1 d D U . . .
O66 O 0.5226(19) 0.5462(11) 0.1994(13) 0.218(13) Uani 1 1 d D U . . .
Cl10 Cl 1.13562(18) 0.61106(10) 0.6045(2) 0.0515(8) Uani 1 1 d D U . . .
O67 O 1.1227(10) 0.6082(7) 0.6819(7) 0.108(5) Uani 1 1 d D U . . .
O68 O 1.2015(6) 0.5876(4) 0.5823(9) 0.085(4) Uani 1 1 d D U . . .
O69 O 1.1547(6) 0.6545(3) 0.5941(8) 0.072(3) Uani 1 1 d D U . . .
O70 O 1.0701(6) 0.5968(6) 0.5648(9) 0.100(5) Uani 1 1 d D U . . .
Cl11 Cl 0.7535(3) 1.07487(17) 0.6502(4) 0.0860(15) Uani 1 1 d D U . . .
O71 O 0.8008(16) 1.0648(9) 0.7137(13) 0.181(10) Uani 1 1 d D U . . .
O72 O 0.6935(16) 1.1033(10) 0.6717(17) 0.209(13) Uani 1 1 d D U . . .
O73 O 0.8011(18) 1.0901(11) 0.5919(16) 0.234(14) Uani 1 1 d D U . . .
O74 O 0.7176(16) 1.0373(7) 0.6207(14) 0.167(9) Uani 1 1 d D U . . .
Cl12 Cl 0.2334(3) 0.50788(17) 0.7396(3) 0.0732(12) Uani 1 1 d D U . . .
O75 O 0.2656(11) 0.4774(6) 0.7930(9) 0.114(6) Uani 1 1 d D U . . .
O76 O 0.2828(9) 0.5084(5) 0.6777(7) 0.085(4) Uani 1 1 d D U . . .
O77 O 0.2370(9) 0.5497(5) 0.7759(9) 0.097(5) Uani 1 1 d D U . . .
O78 O 0.1552(9) 0.4947(8) 0.7196(10) 0.125(7) Uani 1 1 d D U . . .
Cl13 Cl 0.3373(4) 0.8456(2) 0.9340(4) 0.108(2) Uani 1 1 d D U . . .
O79 O 0.3764(16) 0.8218(10) 0.9932(14) 0.231(14) Uani 1 1 d D U . . .
O80 O 0.2783(11) 0.8639(7) 0.9831(11) 0.129(7) Uani 1 1 d D U . . .
O81 O 0.3868(10) 0.8800(6) 0.9117(13) 0.132(7) Uani 1 1 d D U . . .
O82 O 0.2931(10) 0.8248(7) 0.8764(9) 0.115(6) Uani 1 1 d D U . . .
Cl14 Cl 0.2380(7) 0.7607(4) 1.0903(9) 0.112(4) Uani 0.5 1 d D U P . .
O83 O 0.3024(17) 0.7863(11) 1.123(2) 0.124(11) Uani 0.5 1 d D U P . .
O84 O 0.1632(15) 0.7843(11) 1.095(2) 0.127(12) Uani 0.5 1 d D U P . .
O85 O 0.231(2) 0.7170(8) 1.1213(18) 0.122(11) Uani 0.5 1 d D U P . .
O86 O 0.2524(13) 0.7549(7) 1.0116(11) 0.064(6) Uani 0.5 1 d D U P . .
O10W O 0.3089(10) 0.6573(6) 0.4806(9) 0.091(4) Uiso 1 1 d . . . . .
O11W O 0.2532(6) 0.9584(3) 0.7139(6) 0.053(2) Uiso 1 1 d . . . . .
O12W O 0.3144(8) 0.8654(5) 0.3417(8) 0.075(4) Uiso 1 1 d . . . . .
O13W O 0.6108(6) 0.9542(3) 0.4623(6) 0.053(2) Uiso 1 1 d . . . . .
O14W O 1.1854(10) 0.8201(6) 0.5039(10) 0.098(5) Uiso 1 1 d . . . . .
O15W O 0.9002(10) 0.5022(6) 1.0473(9) 0.095(5) Uiso 1 1 d D . . . .
O21Q O 0.73065(7) 0.72698(4) 0.76898(6) 0.0253(2) Uiso 0.5 1 d . . P F 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd3 3.7726(2) . ?
Nd1 Nd4 3.9917(3) . ?
Nd1 Nd14 3.7702(3) . ?
Nd1 I3A 3.4529(12) . ?
Nd1 O1 2.479(7) . ?
Nd1 O1Q 2.451(7) . ?
Nd1 O2Q 2.493(7) . ?
Nd1 O3Q 2.474(7) . ?
Nd1 O11 2.481(7) . ?
Nd1 O17Q 2.509(7) . ?
Nd1 O18Q 2.438(7) . ?
Nd1 O20Q 2.462(7) . ?
Nd2 Nd3 4.0879(3) . ?
Nd2 Nd4 3.7797(3) . ?
Nd2 O1Q 2.463(7) . ?
Nd2 O1W 2.649(8) . ?
Nd2 O2 2.519(8) . ?
Nd2 O3 2.550(7) . ?
Nd2 O3Q 2.449(7) . ?
Nd2 O4Q 2.493(7) . ?
Nd2 O21 2.440(8) . ?
Nd2 N5 2.636(9) . ?
Nd2 N6 2.629(9) . ?
Nd3 Nd4 4.0136(4) . ?
Nd3 O2Q 2.478(7) . ?
Nd3 O2W 2.638(8) . ?
Nd3 O3Q 2.491(7) . ?
Nd3 O4Q 2.449(7) . ?
Nd3 O11 2.586(7) . ?
Nd3 O20 2.501(8) . ?
Nd3 O22 2.460(8) . ?
Nd3 N17 2.647(10) . ?
Nd3 N18 2.614(10) . ?
Nd4 Nd6 3.7672(3) . ?
Nd4 Nd7 3.9711(4) . ?
Nd4 I3A 3.4101(12) . ?
Nd4 O1Q 2.493(7) . ?
Nd4 O2Q 2.448(7) . ?
Nd4 O3 2.490(7) . ?
Nd4 O4Q 2.452(6) . ?
Nd4 O5Q 2.453(7) . ?
Nd4 O6Q 2.494(7) . ?
Nd4 O7Q 2.486(6) . ?
Nd4 O19 2.495(7) . ?
Nd5 Nd6 4.0449(3) . ?
Nd5 Nd7 3.7863(4) . ?
Nd5 O3W 2.541(10) . ?
Nd5 O4 2.497(7) . ?
Nd5 O5 2.611(7) . ?
Nd5 O5Q 2.464(6) . ?
Nd5 O7Q 2.451(7) . ?
Nd5 O8Q 2.456(6) . ?
Nd5 O23 2.519(9) . ?
Nd5 N8 2.653(9) . ?
Nd5 N9 2.590(9) . ?
Nd6 Nd7 3.9859(3) . ?
Nd6 O4W 2.749(14) . ?
Nd6 O6Q 2.446(6) . ?
Nd6 O7Q 2.463(7) . ?
Nd6 O8Q 2.453(7) . ?
Nd6 O18 2.490(8) . ?
Nd6 O19 2.582(7) . ?
Nd6 O24 2.409(9) . ?
Nd6 N29 2.598(10) . ?
Nd6 N30 2.613(10) . ?
Nd7 Nd9 3.7932(3) . ?
Nd7 Nd10 3.9605(4) . ?
Nd7 I3A 3.3478(12) . ?
Nd7 O5 2.540(7) . ?
Nd7 O5Q 2.489(7) . ?
Nd7 O6Q 2.444(6) . ?
Nd7 O8Q 2.440(6) . ?
Nd7 O9Q 2.434(7) . ?
Nd7 O10Q 2.502(6) . ?
Nd7 O11Q 2.432(7) . ?
Nd7 O17 2.497(6) . ?
Nd8 Nd9 4.0677(3) . ?
Nd8 Nd10 3.7835(3) . ?
Nd8 O5W 2.587(9) . ?
Nd8 O6 2.517(7) . ?
Nd8 O7 2.625(8) . ?
Nd8 O9Q 2.449(7) . ?
Nd8 O11Q 2.450(7) . ?
Nd8 O12Q 2.467(7) . ?
Nd8 O25 2.439(8) . ?
Nd8 N11 2.528(15) . ?
Nd8 N12 2.660(10) . ?
Nd9 Nd10 3.9948(3) . ?
Nd9 O6W 2.555(12) . ?
Nd9 O10Q 2.467(7) . ?
Nd9 O11Q 2.462(7) . ?
Nd9 O12Q 2.496(7) . ?
Nd9 O16 2.478(8) . ?
Nd9 O17 2.617(7) . ?
Nd9 O26 2.451(9) . ?
Nd9 N26 2.610(10) . ?
Nd9 N27 2.613(9) . ?
Nd10 Nd12 3.7816(4) . ?
Nd10 I3A 3.3453(12) . ?
Nd10 O7 2.546(8) . ?
Nd10 O9Q 2.491(6) . ?
Nd10 O10Q 2.423(6) . ?
Nd10 O12Q 2.462(7) . ?
Nd10 O13Q 2.455(7) . ?
Nd10 O14Q 2.482(7) . ?
Nd10 O15 2.494(7) . ?
Nd10 O15Q 2.453(7) . ?
Nd11 Nd12 4.0500(3) . ?
Nd11 Nd13 3.7524(3) . ?
Nd11 O8 2.494(9) . ?
Nd11 O9 2.533(9) . ?
Nd11 O13Q 2.457(7) . ?
Nd11 O15Q 2.446(7) . ?
Nd11 O16Q 2.468(7) . ?
Nd11 O27 2.423(8) . ?
Nd11 N14 2.598(15) . ?
Nd11 N15 2.644(11) . ?
Nd12 Nd13 4.0126(3) . ?
Nd12 O7W 2.535(7) . ?
Nd12 O14 2.496(9) . ?
Nd12 O14Q 2.482(7) . ?
Nd12 O15 2.576(7) . ?
Nd12 O15Q 2.470(7) . ?
Nd12 O16Q 2.460(8) . ?
Nd12 O28 2.476(8) . ?
Nd12 N23 2.647(9) . ?
Nd12 N24 2.599(10) . ?
Nd13 Nd14 3.9634(3) . ?
Nd13 Nd15 3.7807(4) . ?
Nd13 I3A 3.4060(12) . ?
Nd13 O9 2.525(7) . ?
Nd13 O13 2.471(7) . ?
Nd13 O13Q 2.492(7) . ?
Nd13 O14Q 2.447(7) . ?
Nd13 O16Q 2.472(7) . ?
Nd13 O17Q 2.423(7) . ?
Nd13 O18Q 2.503(7) . ?
Nd13 O19Q 2.477(8) . ?
Nd14 Nd15 4.1120(3) . ?
Nd14 O1 2.546(7) . ?
Nd14 O8W 2.625(15) . ?
Nd14 O9W 2.432(13) . ?
Nd14 O10 2.500(10) . ?
Nd14 O17Q 2.468(7) . ?
Nd14 O19Q 2.450(8) . ?
Nd14 O20Q 2.466(7) . ?
Nd14 N2 2.606(10) . ?
Nd14 N3 2.629(11) . ?
Nd15 O12 2.519(8) . ?
Nd15 O13 2.592(8) . ?
Nd15 O18Q 2.491(7) . ?
Nd15 O19Q 2.494(8) . ?
Nd15 O20Q 2.482(8) . ?
Nd15 O29 2.486(13) . ?
Nd15 N20 2.596(13) . ?
Nd15 N21 2.620(10) . ?
Nd15 N45 2.580(15) . ?
O1 C1 1.270(13) . ?
O1Q H1Q 1.0000 . ?
O1W H1WA 0.8910 . ?
O1W H1WB 0.8917 . ?
O2 C1 1.237(14) . ?
O2Q H2Q 1.0000 . ?
O2W H2WA 0.8694 . ?
O2W H2WB 0.8698 . ?
O3 C7 1.261(13) . ?
O3Q H3Q 1.0000 . ?
O3W H3WA 1.0411 . ?
O3W H3WB 1.0525 . ?
O4 C7 1.242(13) . ?
O4Q H4Q 1.0000 . ?
O4W H4WA 0.8842 . ?
O4W H4WB 0.8875 . ?
O5 C13 1.264(13) . ?
O5Q H5Q 1.0000 . ?
O5W H5WA 0.9335 . ?
O5W H5WB 0.9322 . ?
O6 C13 1.240(14) . ?
O6Q H6Q 1.0000 . ?
O6W H6WA 0.8700 . ?
O6W H6WB 0.8690 . ?
O7 C19 1.268(13) . ?
O7Q H7Q 1.0000 . ?
O7W H7WA 0.8710 . ?
O7W H7WB 0.8718 . ?
O8 C19 1.275(14) . ?
O8Q H8Q 1.0000 . ?
O8W H8WA 0.8699 . ?
O8W H8WB 0.8700 . ?
O9 C25 1.264(14) . ?
O9Q H9Q 1.0000 . ?
O9W H9WA 0.9348 . ?
O9W H9WB 0.9341 . ?
O10 C25 1.251(16) . ?
O10Q H10Q 1.0000 . ?
O11 C31 1.230(13) . ?
O11Q H11Q 1.0000 . ?
O12 C31 1.252(14) . ?
O12Q H12Q 1.0000 . ?
O13 C37 1.280(13) . ?
O13Q H13Q 1.0000 . ?
O14 C37 1.233(15) . ?
O14Q H14Q 1.0000 . ?
O15 C43 1.276(13) . ?
O15Q H15Q 1.0000 . ?
O16 C43 1.232(12) . ?
O16Q H16Q 1.0000 . ?
O17 C49 1.259(12) . ?
O17Q H17Q 1.0000 . ?
O18 C49 1.254(13) . ?
O18Q H18Q 1.0000 . ?
O19 C55 1.273(13) . ?
O19Q H19Q 1.0000 . ?
O20 C55 1.236(14) . ?
O20Q H20Q 1.0000 . ?
O21 C61 1.232(13) . ?
O22 C61 1.283(13) . ?
O23 C67 1.198(16) . ?
O24 C67 1.274(16) . ?
O25 C73 1.275(16) . ?
O26 C73 1.218(16) . ?
O27 C79 1.273(14) . ?
O28 C79 1.231(14) . ?
O29 C85 1.35(3) . ?
O30 C85 1.27(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.34(2) . ?
N1 C6 1.356(16) . ?
N2 C4 1.420(17) . ?
N2 C6 1.308(16) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.457(18) . ?
N4 H4 0.8800 . ?
N4 C11 1.361(18) . ?
N4 C12 1.350(16) . ?
N5 C10 1.423(14) . ?
N5 C12 1.340(15) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.459(12) . ?
N7 H7 0.8800 . ?
N7 C17 1.378(17) . ?
N7 C18 1.336(17) . ?
N8 C16 1.390(14) . ?
N8 C18 1.343(16) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C14 1.478(14) . ?
N10 H10 0.8800 . ?
N10 C23 1.37(2) . ?
N10 C24 1.40(2) . ?
N11 C22 1.62(2) . ?
N11 C24 1.25(2) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C20 1.480(15) . ?
N13 H13 0.8800 . ?
N13 C29 1.36(3) . ?
N13 C30 1.36(3) . ?
N14 C28 1.39(3) . ?
N14 C30 1.35(2) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C26 1.454(19) . ?
N16 H16 0.8800 . ?
N16 C35 1.34(3) . ?
N16 C36 1.34(2) . ?
N17 C34 1.37(2) . ?
N17 C36 1.29(2) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C32 1.483(16) . ?
N19 H19 0.8800 . ?
N19 C41 1.36(2) . ?
N19 C42 1.33(2) . ?
N20 C40 1.36(2) . ?
N20 C42 1.331(18) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C38 1.499(18) . ?
N22 H22 0.8800 . ?
N22 C47 1.32(3) . ?
N22 C48 1.353(19) . ?
N23 C46 1.379(15) . ?
N23 C48 1.323(17) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 C44 1.478(16) . ?
N25 H25 0.8800 . ?
N25 C53 1.35(2) . ?
N25 C54 1.329(19) . ?
N26 C52 1.392(14) . ?
N26 C54 1.345(18) . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N27 C50 1.477(13) . ?
N28 H28 0.8800 . ?
N28 C59 1.32(2) . ?
N28 C60 1.363(17) . ?
N29 C58 1.379(16) . ?
N29 C60 1.304(18) . ?
N30 H30A 0.9100 . ?
N30 H30B 0.9100 . ?
N30 C56 1.461(18) . ?
N31 H31 0.8800 . ?
N31 C65 1.375(15) . ?
N31 C66 1.327(16) . ?
N32 C64 1.388(14) . ?
N32 C66 1.327(14) . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
N33 C62 1.494(14) . ?
N34 H34 0.8800 . ?
N34 C71 1.372(17) . ?
N34 C72 1.46(2) . ?
N35 C70 1.410(17) . ?
N35 C72 1.28(2) . ?
N36 H36A 0.9100 . ?
N36 H36B 0.9100 . ?
N36 H36C 0.9100 . ?
N36 C68 1.41(2) . ?
N37 H37 0.8800 . ?
N37 C77 1.42(2) . ?
N37 C78 1.37(2) . ?
N38 C76 1.38(2) . ?
N38 C78 1.35(2) . ?
N39 H39A 0.9100 . ?
N39 H39B 0.9100 . ?
N39 H39C 0.9100 . ?
N39 C74 1.48(2) . ?
N40 H40 0.8800 . ?
N40 C83 1.355(14) . ?
N40 C84 1.343(15) . ?
N41 C82 1.394(13) . ?
N41 C84 1.330(15) . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
N42 C80 1.493(17) . ?
N43 H43 0.8800 . ?
N43 C89 1.42(2) . ?
N43 C90 1.33(2) . ?
N44 C88 1.36(2) . ?
N44 C90 1.35(2) . ?
N45 H45A 0.9100 . ?
N45 H45B 0.9100 . ?
N45 C86 1.56(3) . ?
C1 C2 1.522(14) . ?
C2 H2 1.0000 . ?
C2 C3 1.59(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.44(2) . ?
C4 C5 1.37(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.538(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.558(17) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.437(19) . ?
C10 C11 1.392(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.524(14) . ?
C14 H14 1.0000 . ?
C14 C15 1.568(15) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.454(16) . ?
C16 C17 1.369(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.512(15) . ?
C20 H20 1.0000 . ?
C20 C21 1.552(18) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.69(2) . ?
C22 C23 1.49(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.530(16) . ?
C26 H26 1.0000 . ?
C26 C27 1.58(2) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.46(3) . ?
C28 C29 1.40(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.522(15) . ?
C32 H32 1.0000 . ?
C32 C33 1.59(2) . ?
C33 H33D 0.9900 . ?
C33 H33E 0.9900 . ?
C33 C34 1.41(3) . ?
C34 C35 1.34(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.527(16) . ?
C38 H38 1.0000 . ?
C38 C39 1.518(17) . ?
C39 H39D 0.9900 . ?
C39 H39E 0.9900 . ?
C39 C40 1.518(18) . ?
C40 C41 1.36(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.522(13) . ?
C44 H44 1.0000 . ?
C44 C45 1.564(16) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.51(2) . ?
C46 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.499(13) . ?
C50 H50 1.0000 . ?
C50 C51 1.542(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(17) . ?
C52 C53 1.357(18) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.527(15) . ?
C56 H56 1.0000 . ?
C56 C57 1.55(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.49(2) . ?
C58 C59 1.35(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.537(14) . ?
C62 H62 1.0000 . ?
C62 C63 1.548(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.506(16) . ?
C64 C65 1.332(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.574(17) . ?
C68 H68 1.0000 . ?
C68 C69 1.63(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.54(2) . ?
C70 C71 1.392(18) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.536(17) . ?
C74 H74 1.0000 . ?
C74 C75 1.53(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.47(3) . ?
C76 C77 1.38(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.549(16) . ?
C80 H80 1.0000 . ?
C80 C81 1.508(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.493(18) . ?
C82 C83 1.355(14) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.57(3) . ?
C86 H86 1.0000 . ?
C86 C87 1.53(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.53(2) . ?
C88 C89 1.36(2) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
Cl1A O31 1.342(16) . ?
Cl1A O32 1.431(17) . ?
Cl1A O33 1.421(19) . ?
Cl1A O34 1.496(14) . ?
Cl2A O35 1.359(15) . ?
Cl2A O36 1.455(16) . ?
Cl2A O37 1.420(18) . ?
Cl2A O38 1.449(17) . ?
Cl3 O39 1.440(11) . ?
Cl3 O40 1.432(13) . ?
Cl3 O41 1.426(13) . ?
Cl3 O42 1.449(13) . ?
Cl4 O43 1.422(17) . ?
Cl4 O44 1.392(17) . ?
Cl4 O45 1.317(17) . ?
Cl4 O46 1.381(16) . ?
Cl5 O47 1.413(14) . ?
Cl5 O48 1.326(14) . ?
Cl5 O49 1.435(13) . ?
Cl5 O50 1.458(12) . ?
Cl6 O51 1.420(12) . ?
Cl6 O52 1.437(12) . ?
Cl6 O53 1.419(11) . ?
Cl6 O54 1.469(11) . ?
Cl7 O55 1.387(16) . ?
Cl7 O56 1.445(12) . ?
Cl7 O57 1.442(13) . ?
Cl7 O58 1.430(12) . ?
Cl8 O59 1.446(17) . ?
Cl8 O60 1.467(17) . ?
Cl8 O61 1.450(17) . ?
Cl8 O62 1.498(18) . ?
Cl9 O63 1.491(18) . ?
Cl9 O64 1.476(15) . ?
Cl9 O65 1.530(17) . ?
Cl9 O66 1.489(16) . ?
Cl10 O67 1.481(13) . ?
Cl10 O68 1.435(10) . ?
Cl10 O69 1.428(10) . ?
Cl10 O70 1.419(11) . ?
Cl11 O71 1.469(16) . ?
Cl11 O72 1.441(15) . ?
Cl11 O73 1.471(17) . ?
Cl11 O74 1.446(16) . ?
Cl12 O75 1.491(13) . ?
Cl12 O76 1.465(12) . ?
Cl12 O77 1.489(13) . ?
Cl12 O78 1.461(13) . ?
Cl13 O79 1.493(15) . ?
Cl13 O80 1.511(15) . ?
Cl13 O81 1.453(15) . ?
Cl13 O82 1.469(14) . ?
Cl14 O83 1.497(18) . ?
Cl14 O84 1.502(18) . ?
Cl14 O85 1.505(18) . ?
Cl14 O86 1.519(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nd3 Nd1 Nd4 62.177(6) . . ?
Nd14 Nd1 Nd3 147.260(3) . . ?
Nd14 Nd1 Nd4 143.559(4) . . ?
I3A Nd1 Nd3 106.96(2) . . ?
I3A Nd1 Nd4 53.94(2) . . ?
I3A Nd1 Nd14 105.78(2) . . ?
O1 Nd1 Nd3 117.02(17) . . ?
O1 Nd1 Nd4 116.97(17) . . ?
O1 Nd1 Nd14 42.06(17) . . ?
O1 Nd1 I3A 120.63(18) . . ?
O1 Nd1 O2Q 145.1(2) . . ?
O1 Nd1 O11 117.6(3) . . ?
O1 Nd1 O17Q 66.3(2) . . ?
O1Q Nd1 Nd3 81.94(15) . . ?
O1Q Nd1 Nd4 36.51(16) . . ?
O1Q Nd1 Nd14 111.12(15) . . ?
O1Q Nd1 I3A 67.62(17) . . ?
O1Q Nd1 O1 80.8(2) . . ?
O1Q Nd1 O2Q 70.8(2) . . ?
O1Q Nd1 O3Q 68.9(2) . . ?
O1Q Nd1 O11 124.9(2) . . ?
O1Q Nd1 O17Q 91.3(2) . . ?
O1Q Nd1 O20Q 146.5(2) . . ?
O2Q Nd1 Nd3 40.47(15) . . ?
O2Q Nd1 Nd4 35.74(15) . . ?
O2Q Nd1 Nd14 171.29(15) . . ?
O2Q Nd1 I3A 66.72(15) . . ?
O2Q Nd1 O17Q 132.4(2) . . ?
O3Q Nd1 Nd3 40.71(16) . . ?
O3Q Nd1 Nd4 74.92(15) . . ?
O3Q Nd1 Nd14 114.29(16) . . ?
O3Q Nd1 I3A 128.71(15) . . ?
O3Q Nd1 O1 76.7(2) . . ?
O3Q Nd1 O2Q 74.4(2) . . ?
O3Q Nd1 O11 66.7(2) . . ?
O3Q Nd1 O17Q 140.5(2) . . ?
O11 Nd1 Nd3 42.95(17) . . ?
O11 Nd1 Nd4 100.30(17) . . ?
O11 Nd1 Nd14 115.85(17) . . ?
O11 Nd1 I3A 121.76(19) . . ?
O11 Nd1 O2Q 67.2(2) . . ?
O11 Nd1 O17Q 143.7(2) . . ?
O17Q Nd1 Nd3 171.66(15) . . ?
O17Q Nd1 Nd4 109.50(16) . . ?
O17Q Nd1 Nd14 40.35(16) . . ?
O17Q Nd1 I3A 65.67(16) . . ?
O18Q Nd1 Nd3 111.41(16) . . ?
O18Q Nd1 Nd4 109.39(16) . . ?
O18Q Nd1 Nd14 81.89(16) . . ?
O18Q Nd1 I3A 65.98(17) . . ?
O18Q Nd1 O1 123.9(2) . . ?
O18Q Nd1 O1Q 133.6(2) . . ?
O18Q Nd1 O2Q 90.7(2) . . ?
O18Q Nd1 O3Q 147.7(2) . . ?
O18Q Nd1 O11 81.1(3) . . ?
O18Q Nd1 O17Q 69.9(2) . . ?
O18Q Nd1 O20Q 69.7(2) . . ?
O20Q Nd1 Nd3 114.58(18) . . ?
O20Q Nd1 Nd4 176.31(18) . . ?
O20Q Nd1 Nd14 40.13(18) . . ?
O20Q Nd1 I3A 127.45(18) . . ?
O20Q Nd1 O1 65.8(2) . . ?
O20Q Nd1 O2Q 140.7(2) . . ?
O20Q Nd1 O3Q 103.8(2) . . ?
O20Q Nd1 O11 76.1(2) . . ?
O20Q Nd1 O17Q 73.7(2) . . ?
Nd1 Nd2 Nd3 55.496(3) . . ?
Nd4 Nd2 Nd1 61.532(3) . . ?
Nd4 Nd2 Nd3 61.198(7) . . ?
O1Q Nd2 Nd1 35.14(15) . . ?
O1Q Nd2 Nd3 75.24(15) . . ?
O1Q Nd2 Nd4 40.59(15) . . ?
O1Q Nd2 O1W 146.2(3) . . ?
O1Q Nd2 O2 84.8(2) . . ?
O1Q Nd2 O3 65.9(2) . . ?
O1Q Nd2 O4Q 73.5(2) . . ?
O1Q Nd2 N5 87.8(3) . . ?
O1Q Nd2 N6 126.3(2) . . ?
O1W Nd2 Nd1 128.3(2) . . ?
O1W Nd2 Nd3 123.49(18) . . ?
O1W Nd2 Nd4 170.2(2) . . ?
O2 Nd2 Nd1 69.50(19) . . ?
O2 Nd2 Nd3 108.93(18) . . ?
O2 Nd2 Nd4 125.13(19) . . ?
O2 Nd2 O1W 63.1(3) . . ?
O2 Nd2 O3 134.9(3) . . ?
O2 Nd2 N5 75.3(3) . . ?
O2 Nd2 N6 131.5(3) . . ?
O3 Nd2 Nd1 97.90(16) . . ?
O3 Nd2 Nd3 96.28(16) . . ?
O3 Nd2 Nd4 40.82(16) . . ?
O3 Nd2 O1W 130.1(3) . . ?
O3 Nd2 N5 70.3(3) . . ?
O3 Nd2 N6 60.6(2) . . ?
O3Q Nd2 Nd1 35.59(15) . . ?
O3Q Nd2 Nd3 34.49(16) . . ?
O3Q Nd2 Nd4 79.52(16) . . ?
O3Q Nd2 O1Q 69.1(2) . . ?
O3Q Nd2 O1W 109.2(3) . . ?
O3Q Nd2 O2 74.5(2) . . ?
O3Q Nd2 O3 120.3(2) . . ?
O3Q Nd2 O4Q 66.7(2) . . ?
O3Q Nd2 N5 143.3(3) . . ?
O3Q Nd2 N6 146.1(3) . . ?
O4Q Nd2 Nd1 73.75(15) . . ?
O4Q Nd2 Nd3 33.85(15) . . ?
O4Q Nd2 Nd4 39.75(15) . . ?
O4Q Nd2 O1W 138.6(2) . . ?
O4Q Nd2 O2 140.2(2) . . ?
O4Q Nd2 O3 64.4(2) . . ?
O4Q Nd2 N5 134.8(3) . . ?
O4Q Nd2 N6 87.7(3) . . ?
O21 Nd2 Nd1 115.9(2) . . ?
O21 Nd2 Nd3 67.23(19) . . ?
O21 Nd2 Nd4 113.61(19) . . ?
O21 Nd2 O1Q 142.4(2) . . ?
O21 Nd2 O1W 64.6(3) . . ?
O21 Nd2 O2 108.8(3) . . ?
O21 Nd2 O3 115.4(3) . . ?
O21 Nd2 O3Q 80.8(3) . . ?
O21 Nd2 O4Q 74.3(2) . . ?
O21 Nd2 N5 129.1(3) . . ?
O21 Nd2 N6 70.7(3) . . ?
N5 Nd2 Nd1 112.8(2) . . ?
N5 Nd2 Nd3 161.8(2) . . ?
N5 Nd2 Nd4 101.6(2) . . ?
N5 Nd2 O1W 74.5(3) . . ?
N6 Nd2 Nd1 156.68(19) . . ?
N6 Nd2 Nd3 114.3(2) . . ?
N6 Nd2 Nd4 95.17(19) . . ?
N6 Nd2 O1W 75.0(3) . . ?
N6 Nd2 N5 70.6(3) . . ?
Nd1 Nd3 Nd2 61.255(6) . . ?
Nd1 Nd3 Nd4 61.591(5) . . ?
Nd4 Nd3 Nd2 55.612(4) . . ?
O2Q Nd3 Nd1 40.77(15) . . ?
O2Q Nd3 Nd2 75.50(15) . . ?
O2Q Nd3 Nd4 35.19(15) . . ?
O2Q Nd3 O2W 143.0(3) . . ?
O2Q Nd3 O3Q 74.4(2) . . ?
O2Q Nd3 O11 65.8(2) . . ?
O2Q Nd3 O20 87.2(2) . . ?
O2Q Nd3 N17 85.7(3) . . ?
O2Q Nd3 N18 126.0(3) . . ?
O2W Nd3 Nd1 162.1(2) . . ?
O2W Nd3 Nd2 132.9(2) . . ?
O2W Nd3 Nd4 133.4(2) . . ?
O2W Nd3 N17 67.4(3) . . ?
O3Q Nd3 Nd1 40.38(16) . . ?
O3Q Nd3 Nd2 33.83(16) . . ?
O3Q Nd3 Nd4 74.34(15) . . ?
O3Q Nd3 O2W 142.6(3) . . ?
O3Q Nd3 O11 64.8(2) . . ?
O3Q Nd3 O20 140.8(2) . . ?
O3Q Nd3 N17 133.3(3) . . ?
O3Q Nd3 N18 84.2(3) . . ?
O4Q Nd3 Nd1 79.07(15) . . ?
O4Q Nd3 Nd2 34.54(16) . . ?
O4Q Nd3 Nd4 35.04(15) . . ?
O4Q Nd3 O2Q 68.6(2) . . ?
O4Q Nd3 O2W 118.8(3) . . ?
O4Q Nd3 O3Q 66.8(2) . . ?
O4Q Nd3 O11 119.9(2) . . ?
O4Q Nd3 O20 74.4(3) . . ?
O4Q Nd3 O22 77.4(2) . . ?
O4Q Nd3 N17 142.4(3) . . ?
O4Q Nd3 N18 143.4(3) . . ?
O11 Nd3 Nd1 40.82(16) . . ?
O11 Nd3 Nd2 96.42(18) . . ?
O11 Nd3 Nd4 97.84(15) . . ?
O11 Nd3 O2W 121.3(3) . . ?
O11 Nd3 N17 68.4(3) . . ?
O11 Nd3 N18 60.3(3) . . ?
O20 Nd3 Nd1 127.60(18) . . ?
O20 Nd3 Nd2 108.5(2) . . ?
O20 Nd3 Nd4 70.97(17) . . ?
O20 Nd3 O2W 63.2(3) . . ?
O20 Nd3 O11 137.3(3) . . ?
O20 Nd3 N17 77.6(4) . . ?
O20 Nd3 N18 133.3(3) . . ?
O22 Nd3 Nd1 120.31(17) . . ?
O22 Nd3 Nd2 68.60(17) . . ?
O22 Nd3 Nd4 112.47(18) . . ?
O22 Nd3 O2Q 143.3(2) . . ?
O22 Nd3 O2W 66.8(3) . . ?
O22 Nd3 O3Q 79.9(2) . . ?
O22 Nd3 O11 124.8(3) . . ?
O22 Nd3 O20 96.8(3) . . ?
O22 Nd3 N17 130.9(3) . . ?
O22 Nd3 N18 75.8(3) . . ?
N17 Nd3 Nd1 99.4(2) . . ?
N17 Nd3 Nd2 159.7(2) . . ?
N17 Nd3 Nd4 111.4(3) . . ?
N18 Nd3 Nd1 93.4(2) . . ?
N18 Nd3 Nd2 111.0(3) . . ?
N18 Nd3 Nd4 154.8(3) . . ?
N18 Nd3 O2W 71.8(3) . . ?
N18 Nd3 N17 74.0(4) . . ?
Nd2 Nd4 Nd7 143.911(1) . . ?
Nd6 Nd4 Nd2 146.587(4) . . ?
Nd6 Nd4 Nd7 61.941(2) . . ?
I3A Nd4 Nd2 107.86(2) . . ?
I3A Nd4 Nd6 105.55(2) . . ?
I3A Nd4 Nd7 53.29(2) . . ?
O1Q Nd4 Nd2 40.01(16) . . ?
O1Q Nd4 Nd6 172.67(16) . . ?
O1Q Nd4 Nd7 110.74(15) . . ?
O1Q Nd4 I3A 68.04(16) . . ?
O1Q Nd4 O6Q 134.0(2) . . ?
O1Q Nd4 O19 142.9(2) . . ?
O2Q Nd4 Nd2 82.23(15) . . ?
O2Q Nd4 Nd6 110.58(15) . . ?
O2Q Nd4 Nd7 110.88(15) . . ?
O2Q Nd4 I3A 67.87(15) . . ?
O2Q Nd4 O1Q 70.9(2) . . ?
O2Q Nd4 O3 124.2(2) . . ?
O2Q Nd4 O4Q 69.0(2) . . ?
O2Q Nd4 O5Q 136.5(2) . . ?
O2Q Nd4 O6Q 91.3(2) . . ?
O2Q Nd4 O7Q 145.2(2) . . ?
O2Q Nd4 O19 79.0(2) . . ?
O3 Nd4 Nd2 42.02(16) . . ?
O3 Nd4 Nd6 116.46(16) . . ?
O3 Nd4 Nd7 116.62(17) . . ?
O3 Nd4 I3A 122.24(17) . . ?
O3 Nd4 O1Q 66.3(2) . . ?
O3 Nd4 O6Q 144.4(2) . . ?
O3 Nd4 O19 117.9(2) . . ?
O4Q Nd4 Nd2 40.55(16) . . ?
O4Q Nd4 Nd6 113.63(16) . . ?
O4Q Nd4 Nd7 175.42(16) . . ?
O4Q Nd4 I3A 129.29(16) . . ?
O4Q Nd4 O1Q 73.7(2) . . ?
O4Q Nd4 O3 65.9(2) . . ?
O4Q Nd4 O5Q 146.0(2) . . ?
O4Q Nd4 O6Q 139.8(2) . . ?
O4Q Nd4 O7Q 102.2(2) . . ?
O4Q Nd4 O19 75.6(2) . . ?
O5Q Nd4 Nd2 111.08(15) . . ?
O5Q Nd4 Nd6 81.39(14) . . ?
O5Q Nd4 Nd7 36.84(15) . . ?
O5Q Nd4 I3A 68.61(15) . . ?
O5Q Nd4 O1Q 92.7(2) . . ?
O5Q Nd4 O3 80.1(2) . . ?
O5Q Nd4 O6Q 71.2(2) . . ?
O5Q Nd4 O7Q 68.9(2) . . ?
O5Q Nd4 O19 124.4(2) . . ?
O6Q Nd4 Nd2 172.52(15) . . ?
O6Q Nd4 Nd6 39.84(14) . . ?
O6Q Nd4 Nd7 36.04(15) . . ?
O6Q Nd4 I3A 65.93(15) . . ?
O6Q Nd4 O19 66.2(2) . . ?
O7Q Nd4 Nd2 113.62(15) . . ?
O7Q Nd4 Nd6 40.20(15) . . ?
O7Q Nd4 Nd7 75.22(16) . . ?
O7Q Nd4 I3A 128.48(16) . . ?
O7Q Nd4 O1Q 141.0(2) . . ?
O7Q Nd4 O3 76.5(2) . . ?
O7Q Nd4 O6Q 73.9(2) . . ?
O7Q Nd4 O19 66.2(2) . . ?
O19 Nd4 Nd2 115.86(16) . . ?
O19 Nd4 Nd6 42.99(16) . . ?
O19 Nd4 Nd7 99.86(16) . . ?
O19 Nd4 I3A 119.82(17) . . ?
Nd4 Nd5 Nd6 55.691(5) . . ?
Nd7 Nd5 Nd4 61.067(6) . . ?
Nd7 Nd5 Nd6 61.086(4) . . ?
O3W Nd5 Nd4 127.3(3) . . ?
O3W Nd5 Nd6 120.8(4) . . ?
O3W Nd5 Nd7 171.5(3) . . ?
O3W Nd5 O5 131.4(4) . . ?
O3W Nd5 N8 77.1(5) . . ?
O3W Nd5 N9 75.0(4) . . ?
O4 Nd5 Nd4 69.56(16) . . ?
O4 Nd5 Nd6 110.72(18) . . ?
O4 Nd5 Nd7 123.54(16) . . ?
O4 Nd5 O3W 64.4(3) . . ?
O4 Nd5 O5 131.4(2) . . ?
O4 Nd5 O23 114.8(3) . . ?
O4 Nd5 N8 73.3(3) . . ?
O4 Nd5 N9 130.4(3) . . ?
O5 Nd5 Nd4 98.15(15) . . ?
O5 Nd5 Nd6 97.39(15) . . ?
O5 Nd5 Nd7 41.96(15) . . ?
O5 Nd5 N8 69.0(2) . . ?
O5Q Nd5 Nd4 35.07(15) . . ?
O5Q Nd5 Nd6 75.50(15) . . ?
O5Q Nd5 Nd7 40.39(15) . . ?
O5Q Nd5 O3W 147.0(3) . . ?
O5Q Nd5 O4 83.3(2) . . ?
O5Q Nd5 O5 65.9(2) . . ?
O5Q Nd5 O23 142.1(3) . . ?
O5Q Nd5 N8 87.8(3) . . ?
O5Q Nd5 N9 127.5(2) . . ?
O7Q Nd5 Nd4 35.78(15) . . ?
O7Q Nd5 Nd6 34.69(15) . . ?
O7Q Nd5 Nd7 79.36(16) . . ?
O7Q Nd5 O3W 106.7(4) . . ?
O7Q Nd5 O4 76.1(2) . . ?
O7Q Nd5 O5 121.3(2) . . ?
O7Q Nd5 O5Q 69.3(2) . . ?
O7Q Nd5 O8Q 67.4(2) . . ?
O7Q Nd5 O23 82.6(3) . . ?
O7Q Nd5 N8 143.5(3) . . ?
O7Q Nd5 N9 145.7(3) . . ?
O8Q Nd5 Nd4 73.89(15) . . ?
O8Q Nd5 Nd6 34.48(16) . . ?
O8Q Nd5 Nd7 39.20(15) . . ?
O8Q Nd5 O3W 137.2(3) . . ?
O8Q Nd5 O4 141.6(2) . . ?
O8Q Nd5 O5 64.8(2) . . ?
O8Q Nd5 O5Q 73.3(2) . . ?
O8Q Nd5 O23 72.7(3) . . ?
O8Q Nd5 N8 133.8(3) . . ?
O8Q Nd5 N9 87.8(3) . . ?
O23 Nd5 Nd4 117.5(2) . . ?
O23 Nd5 Nd6 67.0(2) . . ?
O23 Nd5 Nd7 111.3(2) . . ?
O23 Nd5 O3W 64.5(4) . . ?
O23 Nd5 O5 112.5(3) . . ?
O23 Nd5 N8 128.4(3) . . ?
O23 Nd5 N9 67.0(3) . . ?
N8 Nd5 Nd4 112.9(2) . . ?
N8 Nd5 Nd6 162.0(2) . . ?
N8 Nd5 Nd7 101.7(2) . . ?
N9 Nd5 Nd4 157.61(18) . . ?
N9 Nd5 Nd6 114.1(2) . . ?
N9 Nd5 Nd7 96.59(18) . . ?
N9 Nd5 O5 61.7(2) . . ?
N9 Nd5 N8 70.8(3) . . ?
Nd4 Nd6 Nd5 61.822(6) . . ?
Nd4 Nd6 Nd7 61.544(5) . . ?
Nd7 Nd6 Nd5 56.254(6) . . ?
O4W Nd6 Nd4 161.0(4) . . ?
O4W Nd6 Nd5 130.2(3) . . ?
O4W Nd6 Nd7 136.1(4) . . ?
O6Q Nd6 Nd4 40.79(15) . . ?
O6Q Nd6 Nd5 76.50(15) . . ?
O6Q Nd6 Nd7 35.39(15) . . ?
O6Q Nd6 O4W 146.4(4) . . ?
O6Q Nd6 O7Q 75.1(2) . . ?
O6Q Nd6 O8Q 69.1(2) . . ?
O6Q Nd6 O18 87.9(2) . . ?
O6Q Nd6 O19 65.6(2) . . ?
O6Q Nd6 N29 84.7(3) . . ?
O6Q Nd6 N30 126.9(3) . . ?
O7Q Nd6 Nd4 40.67(15) . . ?
O7Q Nd6 Nd5 34.49(16) . . ?
O7Q Nd6 Nd7 75.13(16) . . ?
O7Q Nd6 O4W 138.4(4) . . ?
O7Q Nd6 O18 141.4(2) . . ?
O7Q Nd6 O19 65.2(2) . . ?
O7Q Nd6 N29 135.6(3) . . ?
O7Q Nd6 N30 86.2(3) . . ?
O8Q Nd6 Nd4 79.10(15) . . ?
O8Q Nd6 Nd5 34.53(15) . . ?
O8Q Nd6 Nd7 35.35(14) . . ?
O8Q Nd6 O4W 119.2(4) . . ?
O8Q Nd6 O7Q 67.3(2) . . ?
O8Q Nd6 O18 74.3(2) . . ?
O8Q Nd6 O19 120.3(2) . . ?
O8Q Nd6 N29 139.7(3) . . ?
O8Q Nd6 N30 145.3(3) . . ?
O18 Nd6 Nd4 128.19(17) . . ?
O18 Nd6 Nd5 108.32(19) . . ?
O18 Nd6 Nd7 71.30(16) . . ?
O18 Nd6 O4W 66.0(4) . . ?
O18 Nd6 O19 137.6(3) . . ?
O18 Nd6 N29 74.7(3) . . ?
O18 Nd6 N30 130.4(3) . . ?
O19 Nd6 Nd4 41.23(15) . . ?
O19 Nd6 Nd5 97.37(16) . . ?
O19 Nd6 Nd7 97.92(15) . . ?
O19 Nd6 O4W 120.1(4) . . ?
O19 Nd6 N29 70.5(3) . . ?
O19 Nd6 N30 61.4(3) . . ?
O24 Nd6 Nd4 122.0(3) . . ?
O24 Nd6 Nd5 69.2(2) . . ?
O24 Nd6 Nd7 113.1(2) . . ?
O24 Nd6 O4W 62.5(4) . . ?
O24 Nd6 O6Q 144.7(3) . . ?
O24 Nd6 O7Q 81.3(3) . . ?
O24 Nd6 O8Q 77.8(3) . . ?
O24 Nd6 O18 94.7(3) . . ?
O24 Nd6 O19 126.3(3) . . ?
O24 Nd6 N29 130.0(3) . . ?
O24 Nd6 N30 76.3(3) . . ?
N29 Nd6 Nd4 100.9(2) . . ?
N29 Nd6 Nd5 160.7(2) . . ?
N29 Nd6 Nd7 109.3(2) . . ?
N29 Nd6 O4W 68.8(4) . . ?
N29 Nd6 N30 75.0(4) . . ?
N30 Nd6 Nd4 95.5(2) . . ?
N30 Nd6 Nd5 113.1(3) . . ?
N30 Nd6 Nd7 157.0(2) . . ?
N30 Nd6 O4W 66.9(5) . . ?
Nd5 Nd7 Nd9 144.356(2) . . ?
Nd5 Nd7 Nd10 145.306(6) . . ?
Nd9 Nd7 Nd10 61.979(6) . . ?
I3A Nd7 Nd5 108.98(2) . . ?
I3A Nd7 Nd9 106.66(2) . . ?
I3A Nd7 Nd10 53.69(2) . . ?
O5 Nd7 Nd5 43.41(15) . . ?
O5 Nd7 Nd9 113.07(16) . . ?
O5 Nd7 Nd10 116.16(15) . . ?
O5 Nd7 I3A 123.68(16) . . ?
O5Q Nd7 Nd5 39.91(14) . . ?
O5Q Nd7 Nd9 173.41(14) . . ?
O5Q Nd7 Nd10 111.88(14) . . ?
O5Q Nd7 I3A 69.42(15) . . ?
O5Q Nd7 O5 66.7(2) . . ?
O5Q Nd7 O10Q 136.4(2) . . ?
O5Q Nd7 O17 143.1(2) . . ?
O6Q Nd7 Nd5 81.97(15) . . ?
O6Q Nd7 Nd9 112.39(15) . . ?
O6Q Nd7 Nd10 111.03(15) . . ?
O6Q Nd7 I3A 67.47(15) . . ?
O6Q Nd7 O5 125.4(2) . . ?
O6Q Nd7 O5Q 71.4(2) . . ?
O6Q Nd7 O10Q 92.6(2) . . ?
O6Q Nd7 O17 79.8(2) . . ?
O8Q Nd7 Nd5 39.49(15) . . ?
O8Q Nd7 Nd9 113.07(15) . . ?
O8Q Nd7 Nd10 174.94(15) . . ?
O8Q Nd7 I3A 129.49(16) . . ?
O8Q Nd7 O5 66.1(2) . . ?
O8Q Nd7 O5Q 73.1(2) . . ?
O8Q Nd7 O6Q 69.3(2) . . ?
O8Q Nd7 O10Q 139.7(2) . . ?
O8Q Nd7 O17 75.4(2) . . ?
O9Q Nd7 Nd5 111.54(15) . . ?
O9Q Nd7 Nd9 81.77(15) . . ?
O9Q Nd7 Nd10 36.95(15) . . ?
O9Q Nd7 I3A 67.87(17) . . ?
O9Q Nd7 O5 79.9(2) . . ?
O9Q Nd7 O5Q 91.8(2) . . ?
O9Q Nd7 O6Q 135.3(2) . . ?
O9Q Nd7 O8Q 146.0(2) . . ?
O9Q Nd7 O10Q 71.2(2) . . ?
O9Q Nd7 O17 125.1(2) . . ?
O10Q Nd7 Nd5 174.31(16) . . ?
O10Q Nd7 Nd9 39.91(16) . . ?
O10Q Nd7 Nd10 35.81(15) . . ?
O10Q Nd7 I3A 67.00(16) . . ?
O10Q Nd7 O5 142.0(2) . . ?
O11Q Nd7 Nd5 112.58(15) . . ?
O11Q Nd7 Nd9 39.47(16) . . ?
O11Q Nd7 Nd10 74.59(16) . . ?
O11Q Nd7 I3A 128.20(16) . . ?
O11Q Nd7 O5 74.0(2) . . ?
O11Q Nd7 O5Q 138.7(2) . . ?
O11Q Nd7 O6Q 146.8(2) . . ?
O11Q Nd7 O8Q 102.3(2) . . ?
O11Q Nd7 O9Q 69.0(2) . . ?
O11Q Nd7 O10Q 73.0(2) . . ?
O11Q Nd7 O17 67.0(2) . . ?
O17 Nd7 Nd5 114.59(15) . . ?
O17 Nd7 Nd9 43.34(16) . . ?
O17 Nd7 Nd10 99.60(15) . . ?
O17 Nd7 I3A 119.98(16) . . ?
O17 Nd7 O5 116.3(2) . . ?
O17 Nd7 O10Q 65.9(2) . . ?
Nd7 Nd8 Nd9 56.210(3) . . ?
Nd10 Nd8 Nd7 61.259(7) . . ?
Nd10 Nd8 Nd9 61.043(4) . . ?
O5W Nd8 Nd7 139.4(3) . . ?
O5W Nd8 Nd9 137.3(3) . . ?
O5W Nd8 Nd10 155.2(3) . . ?
O5W Nd8 O7 113.1(3) . . ?
O5W Nd8 N12 67.6(3) . . ?
O6 Nd8 Nd7 72.19(17) . . ?
O6 Nd8 Nd9 104.30(18) . . ?
O6 Nd8 Nd10 131.39(18) . . ?
O6 Nd8 O5W 67.3(3) . . ?
O6 Nd8 O7 142.9(3) . . ?
O6 Nd8 N11 77.6(4) . . ?
O6 Nd8 N12 134.8(3) . . ?
O7 Nd8 Nd7 97.64(17) . . ?
O7 Nd8 Nd9 98.22(17) . . ?
O7 Nd8 Nd10 42.17(17) . . ?
O7 Nd8 N12 59.7(3) . . ?
O9Q Nd8 Nd7 35.22(16) . . ?
O9Q Nd8 Nd9 75.83(15) . . ?
O9Q Nd8 Nd10 40.42(15) . . ?
O9Q Nd8 O5W 143.2(3) . . ?
O9Q Nd8 O6 92.5(2) . . ?
O9Q Nd8 O7 64.9(2) . . ?
O9Q Nd8 O11Q 68.5(2) . . ?
O9Q Nd8 O12Q 74.5(2) . . ?
O9Q Nd8 N11 78.8(4) . . ?
O9Q Nd8 N12 124.5(3) . . ?
O11Q Nd8 Nd7 35.19(16) . . ?
O11Q Nd8 Nd9 34.18(15) . . ?
O11Q Nd8 Nd10 78.06(15) . . ?
O11Q Nd8 O5W 126.6(3) . . ?
O11Q Nd8 O6 71.5(2) . . ?
O11Q Nd8 O7 120.2(2) . . ?
O11Q Nd8 O12Q 67.6(2) . . ?
O11Q Nd8 N11 133.1(5) . . ?
O11Q Nd8 N12 141.6(3) . . ?
O12Q Nd8 Nd7 75.60(16) . . ?
O12Q Nd8 Nd9 35.19(16) . . ?
O12Q Nd8 Nd10 39.81(16) . . ?
O12Q Nd8 O5W 140.6(3) . . ?
O12Q Nd8 O6 139.0(2) . . ?
O12Q Nd8 O7 65.6(2) . . ?
O12Q Nd8 N11 134.4(4) . . ?
O12Q Nd8 N12 80.9(3) . . ?
O25 Nd8 Nd7 110.9(2) . . ?
O25 Nd8 Nd9 69.5(2) . . ?
O25 Nd8 Nd10 123.5(2) . . ?
O25 Nd8 O5W 68.1(4) . . ?
O25 Nd8 O6 84.6(3) . . ?
O25 Nd8 O7 131.3(3) . . ?
O25 Nd8 O9Q 143.2(3) . . ?
O25 Nd8 O11Q 75.9(3) . . ?
O25 Nd8 O12Q 83.8(3) . . ?
O25 Nd8 N11 135.4(4) . . ?
O25 Nd8 N12 79.5(3) . . ?
N11 Nd8 Nd7 102.0(4) . . ?
N11 Nd8 Nd9 154.6(4) . . ?
N11 Nd8 Nd10 98.3(3) . . ?
N11 Nd8 O5W 67.4(4) . . ?
N11 Nd8 O7 69.7(4) . . ?
N11 Nd8 N12 84.7(5) . . ?
N12 Nd8 Nd7 152.8(2) . . ?
N12 Nd8 Nd9 109.0(3) . . ?
N12 Nd8 Nd10 91.9(2) . . ?
Nd7 Nd9 Nd8 60.764(6) . . ?
Nd7 Nd9 Nd10 61.068(5) . . ?
Nd10 Nd9 Nd8 55.965(5) . . ?
O6W Nd9 Nd7 165.4(3) . . ?
O6W Nd9 Nd8 128.8(4) . . ?
O6W Nd9 Nd10 132.6(3) . . ?
O6W Nd9 O17 124.8(3) . . ?
O6W Nd9 N26 72.4(4) . . ?
O6W Nd9 N27 71.0(3) . . ?
O10Q Nd9 Nd7 40.59(15) . . ?
O10Q Nd9 Nd8 75.48(15) . . ?
O10Q Nd9 Nd10 34.87(15) . . ?
O10Q Nd9 O6W 145.6(3) . . ?
O10Q Nd9 O12Q 69.3(2) . . ?
O10Q Nd9 O16 88.2(2) . . ?
O10Q Nd9 O17 64.5(2) . . ?
O10Q Nd9 N26 82.9(3) . . ?
O10Q Nd9 N27 124.8(2) . . ?
O11Q Nd9 Nd7 38.91(15) . . ?
O11Q Nd9 Nd8 34.00(16) . . ?
O11Q Nd9 Nd10 73.65(16) . . ?
O11Q Nd9 O6W 141.2(4) . . ?
O11Q Nd9 O10Q 73.1(2) . . ?
O11Q Nd9 O12Q 67.0(2) . . ?
O11Q Nd9 O16 139.8(2) . . ?
O11Q Nd9 O17 64.7(2) . . ?
O11Q Nd9 N26 134.1(3) . . ?
O11Q Nd9 N27 88.8(3) . . ?
O12Q Nd9 Nd7 79.18(16) . . ?
O12Q Nd9 Nd8 34.73(15) . . ?
O12Q Nd9 Nd10 36.03(16) . . ?
O12Q Nd9 O6W 115.0(4) . . ?
O12Q Nd9 O17 120.1(2) . . ?
O12Q Nd9 N26 138.3(3) . . ?
O12Q Nd9 N27 148.2(3) . . ?
O16 Nd9 Nd7 128.1(2) . . ?
O16 Nd9 Nd8 107.55(18) . . ?
O16 Nd9 Nd10 71.03(18) . . ?
O16 Nd9 O6W 62.9(3) . . ?
O16 Nd9 O12Q 73.2(2) . . ?
O16 Nd9 O17 137.7(3) . . ?
O16 Nd9 N26 75.5(3) . . ?
O16 Nd9 N27 130.2(3) . . ?
O17 Nd9 Nd7 40.91(14) . . ?
O17 Nd9 Nd8 96.64(15) . . ?
O17 Nd9 Nd10 96.62(14) . . ?
O26 Nd9 Nd7 113.8(2) . . ?
O26 Nd9 Nd8 66.6(2) . . ?
O26 Nd9 Nd10 115.3(2) . . ?
O26 Nd9 O6W 67.7(4) . . ?
O26 Nd9 O10Q 142.0(3) . . ?
O26 Nd9 O11Q 75.1(3) . . ?
O26 Nd9 O12Q 79.6(3) . . ?
O26 Nd9 O16 103.4(3) . . ?
O26 Nd9 O17 118.1(3) . . ?
O26 Nd9 N26 134.8(3) . . ?
O26 Nd9 N27 74.2(3) . . ?
N26 Nd9 Nd7 99.7(2) . . ?
N26 Nd9 Nd8 158.0(3) . . ?
N26 Nd9 Nd10 107.1(3) . . ?
N26 Nd9 O17 69.8(3) . . ?
N26 Nd9 N27 73.5(3) . . ?
N27 Nd9 Nd7 95.07(19) . . ?
N27 Nd9 Nd8 115.8(2) . . ?
N27 Nd9 Nd10 156.08(19) . . ?
N27 Nd9 O17 60.6(2) . . ?
Nd8 Nd10 Nd7 61.852(6) . . ?
Nd12 Nd10 Nd7 144.439(4) . . ?
Nd12 Nd10 Nd8 145.860(2) . . ?
I3A Nd10 Nd7 53.75(2) . . ?
I3A Nd10 Nd8 106.74(2) . . ?
I3A Nd10 Nd12 107.40(2) . . ?
O7 Nd10 Nd7 99.60(17) . . ?
O7 Nd10 Nd8 43.79(17) . . ?
O7 Nd10 Nd12 115.69(17) . . ?
O7 Nd10 I3A 119.68(18) . . ?
O9Q Nd10 Nd7 35.97(15) . . ?
O9Q Nd10 Nd8 39.62(16) . . ?
O9Q Nd10 Nd12 173.36(16) . . ?
O9Q Nd10 I3A 67.40(16) . . ?
O9Q Nd10 O7 65.5(2) . . ?
O9Q Nd10 O15 143.4(2) . . ?
O10Q Nd10 Nd7 37.16(15) . . ?
O10Q Nd10 Nd8 81.89(15) . . ?
O10Q Nd10 Nd12 110.87(15) . . ?
O10Q Nd10 I3A 67.75(17) . . ?
O10Q Nd10 O7 125.7(2) . . ?
O10Q Nd10 O9Q 71.5(2) . . ?
O10Q Nd10 O12Q 70.5(2) . . ?
O10Q Nd10 O13Q 135.0(2) . . ?
O10Q Nd10 O14Q 91.6(2) . . ?
O10Q Nd10 O15 79.8(2) . . ?
O10Q Nd10 O15Q 145.6(2) . . ?
O12Q Nd10 Nd7 76.10(15) . . ?
O12Q Nd10 Nd8 39.92(16) . . ?
O12Q Nd10 Nd12 112.71(15) . . ?
O12Q Nd10 I3A 129.77(16) . . ?
O12Q Nd10 O7 66.9(2) . . ?
O12Q Nd10 O9Q 73.9(2) . . ?
O12Q Nd10 O14Q 140.5(2) . . ?
O12Q Nd10 O15 75.4(2) . . ?
O13Q Nd10 Nd7 110.36(17) . . ?
O13Q Nd10 Nd8 111.82(17) . . ?
O13Q Nd10 Nd12 82.11(16) . . ?
O13Q Nd10 I3A 67.22(17) . . ?
O13Q Nd10 O7 78.9(2) . . ?
O13Q Nd10 O9Q 91.9(2) . . ?
O13Q Nd10 O12Q 145.8(2) . . ?
O13Q Nd10 O14Q 70.5(2) . . ?
O13Q Nd10 O15 124.7(2) . . ?
O14Q Nd10 Nd7 110.73(16) . . ?
O14Q Nd10 Nd8 172.56(16) . . ?
O14Q Nd10 Nd12 40.37(17) . . ?
O14Q Nd10 I3A 67.25(17) . . ?
O14Q Nd10 O7 142.6(2) . . ?
O14Q Nd10 O9Q 134.6(2) . . ?
O14Q Nd10 O15 66.8(2) . . ?
O15 Nd10 Nd7 116.48(15) . . ?
O15 Nd10 Nd8 115.14(17) . . ?
O15 Nd10 Nd12 42.61(16) . . ?
O15 Nd10 I3A 121.77(17) . . ?
O15 Nd10 O7 118.5(2) . . ?
O15Q Nd10 Nd7 175.42(16) . . ?
O15Q Nd10 Nd8 113.70(17) . . ?
O15Q Nd10 Nd12 39.97(16) . . ?
O15Q Nd10 I3A 129.05(18) . . ?
O15Q Nd10 O7 75.9(2) . . ?
O15Q Nd10 O9Q 139.9(2) . . ?
O15Q Nd10 O12Q 101.2(2) . . ?
O15Q Nd10 O13Q 69.8(2) . . ?
O15Q Nd10 O14Q 73.7(2) . . ?
O15Q Nd10 O15 65.9(2) . . ?
Nd10 Nd11 Nd12 56.166(7) . . ?
Nd13 Nd11 Nd10 62.190(3) . . ?
Nd13 Nd11 Nd12 61.759(3) . . ?
O8 Nd11 Nd10 72.10(19) . . ?
O8 Nd11 Nd12 107.6(2) . . ?
O8 Nd11 Nd13 130.4(2) . . ?
O8 Nd11 O9 140.4(3) . . ?
O8 Nd11 N14 77.9(4) . . ?
O8 Nd11 N15 130.5(3) . . ?
O9 Nd11 Nd10 99.46(16) . . ?
O9 Nd11 Nd12 97.86(18) . . ?
O9 Nd11 Nd13 42.02(17) . . ?
O9 Nd11 N14 71.2(5) . . ?
O9 Nd11 N15 61.8(3) . . ?
O13Q Nd11 Nd10 35.81(17) . . ?
O13Q Nd11 Nd12 76.45(16) . . ?
O13Q Nd11 Nd13 41.04(17) . . ?
O13Q Nd11 O8 90.1(3) . . ?
O13Q Nd11 O9 66.6(2) . . ?
O13Q Nd11 O16Q 75.3(2) . . ?
O13Q Nd11 N14 90.7(5) . . ?
O13Q Nd11 N15 128.4(3) . . ?
O15Q Nd11 Nd10 35.68(16) . . ?
O15Q Nd11 Nd12 34.72(16) . . ?
O15Q Nd11 Nd13 79.97(17) . . ?
O15Q Nd11 O8 73.5(3) . . ?
O15Q Nd11 O9 121.9(2) . . ?
O15Q Nd11 O13Q 69.8(2) . . ?
O15Q Nd11 O16Q 67.9(2) . . ?
O15Q Nd11 N14 145.0(4) . . ?
O15Q Nd11 N15 142.1(3) . . ?
O16Q Nd11 Nd10 75.61(16) . . ?
O16Q Nd11 Nd12 34.67(18) . . ?
O16Q Nd11 Nd13 40.61(17) . . ?
O16Q Nd11 O8 141.4(3) . . ?
O16Q Nd11 O9 65.4(3) . . ?
O16Q Nd11 N14 136.5(5) . . ?
O16Q Nd11 N15 84.2(3) . . ?
O27 Nd11 Nd10 112.75(19) . . ?
O27 Nd11 Nd12 70.85(19) . . ?
O27 Nd11 Nd13 124.2(2) . . ?
O27 Nd11 O8 89.7(3) . . ?
O27 Nd11 O9 127.8(3) . . ?
O27 Nd11 O13Q 145.6(3) . . ?
O27 Nd11 O15Q 77.2(2) . . ?
O27 Nd11 O16Q 83.6(3) . . ?
O27 Nd11 N14 122.8(5) . . ?
O27 Nd11 N15 74.7(3) . . ?
N14 Nd11 Nd10 115.6(4) . . ?
N14 Nd11 Nd12 165.9(5) . . ?
N14 Nd11 Nd13 104.6(5) . . ?
N14 Nd11 N15 72.7(5) . . ?
N15 Nd11 Nd10 157.2(3) . . ?
N15 Nd11 Nd12 110.7(3) . . ?
N15 Nd11 Nd13 95.5(3) . . ?
Nd10 Nd12 Nd11 61.007(4) . . ?
Nd10 Nd12 Nd13 61.659(5) . . ?
Nd13 Nd12 Nd11 55.470(5) . . ?
O7W Nd12 Nd10 166.24(19) . . ?
O7W Nd12 Nd11 126.99(19) . . ?
O7W Nd12 Nd13 131.69(19) . . ?
O7W Nd12 O15 125.8(3) . . ?
O7W Nd12 N23 71.1(3) . . ?
O7W Nd12 N24 73.4(3) . . ?
O14 Nd12 Nd10 124.41(18) . . ?
O14 Nd12 Nd11 109.7(2) . . ?
O14 Nd12 Nd13 69.26(18) . . ?
O14 Nd12 O7W 65.9(3) . . ?
O14 Nd12 O15 133.1(3) . . ?
O14 Nd12 N23 76.0(3) . . ?
O14 Nd12 N24 134.7(3) . . ?
O14Q Nd12 Nd10 40.37(16) . . ?
O14Q Nd12 Nd11 74.88(16) . . ?
O14Q Nd12 Nd13 35.20(16) . . ?
O14Q Nd12 O7W 147.0(2) . . ?
O14Q Nd12 O14 84.2(2) . . ?
O14Q Nd12 O15 65.5(2) . . ?
O14Q Nd12 N23 89.0(3) . . ?
O14Q Nd12 N24 126.3(3) . . ?
O15 Nd12 Nd10 40.95(16) . . ?
O15 Nd12 Nd11 96.49(16) . . ?
O15 Nd12 Nd13 97.89(16) . . ?
O15 Nd12 N23 68.8(3) . . ?
O15 Nd12 N24 60.8(3) . . ?
O15Q Nd12 Nd10 39.64(16) . . ?
O15Q Nd12 Nd11 34.34(17) . . ?
O15Q Nd12 Nd13 74.39(17) . . ?
O15Q Nd12 O7W 139.1(2) . . ?
O15Q Nd12 O14 141.2(3) . . ?
O15Q Nd12 O14Q 73.4(2) . . ?
O15Q Nd12 O15 64.4(2) . . ?
O15Q Nd12 O28 74.7(2) . . ?
O15Q Nd12 N23 133.1(3) . . ?
O15Q Nd12 N24 83.5(3) . . ?
O16Q Nd12 Nd10 79.81(17) . . ?
O16Q Nd12 Nd11 34.79(18) . . ?
O16Q Nd12 Nd13 35.66(17) . . ?
O16Q Nd12 O7W 113.1(3) . . ?
O16Q Nd12 O14 75.0(3) . . ?
O16Q Nd12 O14Q 69.2(2) . . ?
O16Q Nd12 O15 120.7(2) . . ?
O16Q Nd12 O15Q 67.7(2) . . ?
O16Q Nd12 O28 78.3(3) . . ?
O16Q Nd12 N23 145.1(3) . . ?
O16Q Nd12 N24 142.4(3) . . ?
O28 Nd12 Nd10 114.25(19) . . ?
O28 Nd12 Nd11 66.14(19) . . ?
O28 Nd12 Nd13 113.6(2) . . ?
O28 Nd12 O7W 66.1(3) . . ?
O28 Nd12 O14 107.9(3) . . ?
O28 Nd12 O14Q 141.0(2) . . ?
O28 Nd12 O15 118.3(3) . . ?
O28 Nd12 N23 129.6(3) . . ?
O28 Nd12 N24 70.9(3) . . ?
N23 Nd12 Nd10 101.3(2) . . ?
N23 Nd12 Nd11 161.9(2) . . ?
N23 Nd12 Nd13 114.3(2) . . ?
N24 Nd12 Nd10 93.45(19) . . ?
N24 Nd12 Nd11 110.3(2) . . ?
N24 Nd12 Nd13 154.73(19) . . ?
N24 Nd12 N23 72.5(3) . . ?
Nd11 Nd13 Nd14 107.678(6) . . ?
Nd11 Nd13 Nd15 147.286(4) . . ?
Nd15 Nd13 Nd14 64.092(5) . . ?
I3A Nd13 Nd11 105.84(2) . . ?
I3A Nd13 Nd14 102.64(2) . . ?
I3A Nd13 Nd15 106.87(2) . . ?
O9 Nd13 Nd11 42.2(2) . . ?
O9 Nd13 Nd14 66.1(2) . . ?
O9 Nd13 Nd15 115.97(19) . . ?
O9 Nd13 I3A 121.25(19) . . ?
O13 Nd13 Nd11 117.88(19) . . ?
O13 Nd13 Nd14 101.72(19) . . ?
O13 Nd13 Nd15 42.92(19) . . ?
O13 Nd13 I3A 119.36(18) . . ?
O13 Nd13 O9 119.4(3) . . ?
O13 Nd13 O13Q 145.1(2) . . ?
O13 Nd13 O16Q 77.5(3) . . ?
O13 Nd13 O18Q 66.5(2) . . ?
O13 Nd13 O19Q 67.5(3) . . ?
O13Q Nd13 Nd11 40.35(17) . . ?
O13Q Nd13 Nd14 110.92(16) . . ?
O13Q Nd13 Nd15 170.73(16) . . ?
O13Q Nd13 I3A 65.82(17) . . ?
O13Q Nd13 O9 66.3(3) . . ?
O13Q Nd13 O18Q 132.0(2) . . ?
O14Q Nd13 Nd11 81.39(16) . . ?
O14Q Nd13 Nd14 167.82(16) . . ?
O14Q Nd13 Nd15 112.64(16) . . ?
O14Q Nd13 I3A 66.45(17) . . ?
O14Q Nd13 O9 123.6(3) . . ?
O14Q Nd13 O13 80.3(2) . . ?
O14Q Nd13 O13Q 70.5(2) . . ?
O14Q Nd13 O16Q 69.5(2) . . ?
O14Q Nd13 O18Q 92.9(2) . . ?
O14Q Nd13 O19Q 147.8(2) . . ?
O16Q Nd13 Nd11 40.52(17) . . ?
O16Q Nd13 Nd14 122.65(17) . . ?
O16Q Nd13 Nd15 114.60(17) . . ?
O16Q Nd13 I3A 128.07(18) . . ?
O16Q Nd13 O9 65.4(3) . . ?
O16Q Nd13 O13Q 74.6(2) . . ?
O16Q Nd13 O18Q 142.3(2) . . ?
O16Q Nd13 O19Q 102.4(2) . . ?
O17Q Nd13 Nd11 109.53(16) . . ?
O17Q Nd13 Nd14 36.25(16) . . ?
O17Q Nd13 Nd15 82.71(16) . . ?
O17Q Nd13 I3A 67.21(16) . . ?
O17Q Nd13 O9 80.1(3) . . ?
O17Q Nd13 O13 125.6(2) . . ?
O17Q Nd13 O13Q 89.0(2) . . ?
O17Q Nd13 O14Q 133.6(2) . . ?
O17Q Nd13 O16Q 145.3(2) . . ?
O17Q Nd13 O18Q 70.3(2) . . ?
O17Q Nd13 O19Q 70.5(2) . . ?
O18Q Nd13 Nd11 171.81(16) . . ?
O18Q Nd13 Nd14 77.16(16) . . ?
O18Q Nd13 Nd15 40.68(16) . . ?
O18Q Nd13 I3A 66.31(16) . . ?
O18Q Nd13 O9 143.3(3) . . ?
O19Q Nd13 Nd11 113.37(17) . . ?
O19Q Nd13 Nd14 36.22(18) . . ?
O19Q Nd13 Nd15 40.65(17) . . ?
O19Q Nd13 I3A 129.55(17) . . ?
O19Q Nd13 O9 75.6(3) . . ?
O19Q Nd13 O13Q 139.3(2) . . ?
O19Q Nd13 O18Q 74.5(2) . . ?
Nd1 Nd14 Nd13 62.519(7) . . ?
Nd1 Nd14 Nd15 61.032(7) . . ?
Nd13 Nd14 Nd15 55.796(7) . . ?
O1 Nd14 Nd1 40.72(17) . . ?
O1 Nd14 Nd13 98.46(17) . . ?
O1 Nd14 Nd15 96.32(17) . . ?
O1 Nd14 O8W 123.3(5) . . ?
O1 Nd14 N2 72.3(3) . . ?
O1 Nd14 N3 61.3(3) . . ?
O8W Nd14 Nd1 163.9(5) . . ?
O8W Nd14 Nd13 132.1(5) . . ?
O8W Nd14 Nd15 130.4(5) . . ?
O8W Nd14 N3 68.6(5) . . ?
O9W Nd14 Nd1 120.5(4) . . ?
O9W Nd14 Nd13 115.4(4) . . ?
O9W Nd14 Nd15 71.0(4) . . ?
O9W Nd14 O1 122.7(4) . . ?
O9W Nd14 O8W 62.9(6) . . ?
O9W Nd14 O10 95.2(4) . . ?
O9W Nd14 O17Q 145.8(4) . . ?
O9W Nd14 O19Q 78.8(4) . . ?
O9W Nd14 O20Q 80.6(4) . . ?
O9W Nd14 N2 130.1(4) . . ?
O9W Nd14 N3 75.3(5) . . ?
O10 Nd14 Nd1 130.9(2) . . ?
O10 Nd14 Nd13 72.4(2) . . ?
O10 Nd14 Nd15 108.4(2) . . ?
O10 Nd14 O1 140.2(3) . . ?
O10 Nd14 O8W 60.7(5) . . ?
O10 Nd14 N2 73.9(3) . . ?
O10 Nd14 N3 126.5(4) . . ?
O17Q Nd14 Nd1 41.16(16) . . ?
O17Q Nd14 Nd13 35.50(16) . . ?
O17Q Nd14 Nd15 75.28(16) . . ?
O17Q Nd14 O1 65.9(2) . . ?
O17Q Nd14 O8W 144.7(5) . . ?
O17Q Nd14 O10 90.3(3) . . ?
O17Q Nd14 N2 83.8(3) . . ?
O17Q Nd14 N3 126.6(3) . . ?
O19Q Nd14 Nd1 80.26(17) . . ?
O19Q Nd14 Nd13 36.67(18) . . ?
O19Q Nd14 Nd15 34.06(18) . . ?
O19Q Nd14 O1 120.9(2) . . ?
O19Q Nd14 O8W 115.5(5) . . ?
O19Q Nd14 O10 74.7(3) . . ?
O19Q Nd14 O17Q 70.2(2) . . ?
O19Q Nd14 O20Q 66.8(3) . . ?
O19Q Nd14 N2 138.7(3) . . ?
O19Q Nd14 N3 147.5(4) . . ?
O20Q Nd14 Nd1 40.05(16) . . ?
O20Q Nd14 Nd13 75.00(18) . . ?
O20Q Nd14 Nd15 33.93(18) . . ?
O20Q Nd14 O1 64.7(2) . . ?
O20Q Nd14 O8W 140.9(5) . . ?
O20Q Nd14 O10 141.4(3) . . ?
O20Q Nd14 O17Q 74.4(2) . . ?
O20Q Nd14 N2 136.6(3) . . ?
O20Q Nd14 N3 89.7(4) . . ?
N2 Nd14 Nd1 101.1(2) . . ?
N2 Nd14 Nd13 107.3(2) . . ?
N2 Nd14 Nd15 158.9(2) . . ?
N2 Nd14 O8W 69.7(5) . . ?
N2 Nd14 N3 73.8(4) . . ?
N3 Nd14 Nd1 96.4(3) . . ?
N3 Nd14 Nd13 158.9(3) . . ?
N3 Nd14 Nd15 116.9(3) . . ?
Nd1 Nd15 Nd14 55.277(4) . . ?
Nd13 Nd15 Nd1 61.955(2) . . ?
Nd13 Nd15 Nd14 60.112(2) . . ?
O12 Nd15 Nd1 70.15(18) . . ?
O12 Nd15 Nd13 127.47(19) . . ?
O12 Nd15 Nd14 108.2(2) . . ?
O12 Nd15 O13 136.5(3) . . ?
O12 Nd15 N20 73.6(4) . . ?
O12 Nd15 N21 131.0(3) . . ?
O12 Nd15 N45 64.2(4) . . ?
O13 Nd15 Nd1 97.19(16) . . ?
O13 Nd15 Nd13 40.50(16) . . ?
O13 Nd15 Nd14 95.84(17) . . ?
O13 Nd15 N20 70.7(3) . . ?
O13 Nd15 N21 60.4(3) . . ?
O18Q Nd15 Nd1 35.05(16) . . ?
O18Q Nd15 Nd13 40.91(16) . . ?
O18Q Nd15 Nd14 74.28(16) . . ?
O18Q Nd15 O12 87.0(3) . . ?
O18Q Nd15 O13 64.9(2) . . ?
O18Q Nd15 O19Q 74.4(2) . . ?
O18Q Nd15 N20 83.1(3) . . ?
O18Q Nd15 N21 125.0(3) . . ?
O18Q Nd15 N45 147.4(4) . . ?
O19Q Nd15 Nd1 74.85(16) . . ?
O19Q Nd15 Nd13 40.31(18) . . ?
O19Q Nd15 Nd14 33.39(18) . . ?
O19Q Nd15 O12 140.3(3) . . ?
O19Q Nd15 O13 65.4(3) . . ?
O19Q Nd15 N20 135.8(3) . . ?
O19Q Nd15 N21 87.5(3) . . ?
O19Q Nd15 N45 137.7(4) . . ?
O20Q Nd15 Nd1 35.58(16) . . ?
O20Q Nd15 Nd13 78.55(18) . . ?
O20Q Nd15 Nd14 33.68(17) . . ?
O20Q Nd15 O12 74.7(3) . . ?
O20Q Nd15 O13 119.0(2) . . ?
O20Q Nd15 O18Q 68.6(2) . . ?
O20Q Nd15 O19Q 65.9(3) . . ?
O20Q Nd15 O29 78.1(4) . . ?
O20Q Nd15 N20 138.1(3) . . ?
O20Q Nd15 N21 146.8(3) . . ?
O20Q Nd15 N45 114.1(4) . . ?
O29 Nd15 Nd1 113.7(3) . . ?
O29 Nd15 Nd13 117.4(3) . . ?
O29 Nd15 Nd14 68.7(3) . . ?
O29 Nd15 O12 100.2(4) . . ?
O29 Nd15 O13 122.5(4) . . ?
O29 Nd15 O18Q 142.7(4) . . ?
O29 Nd15 O19Q 77.2(4) . . ?
O29 Nd15 N20 134.2(4) . . ?
O29 Nd15 N21 76.7(4) . . ?
O29 Nd15 N45 62.5(5) . . ?
N20 Nd15 Nd1 106.7(3) . . ?
N20 Nd15 Nd13 100.0(3) . . ?
N20 Nd15 Nd14 157.1(2) . . ?
N20 Nd15 N21 74.9(4) . . ?
N21 Nd15 Nd1 156.2(2) . . ?
N21 Nd15 Nd13 94.2(2) . . ?
N21 Nd15 Nd14 115.3(3) . . ?
N45 Nd15 Nd1 131.8(4) . . ?
N45 Nd15 Nd13 166.1(4) . . ?
N45 Nd15 Nd14 127.2(4) . . ?
N45 Nd15 O13 126.5(4) . . ?
N45 Nd15 N20 74.8(5) . . ?
N45 Nd15 N21 72.0(4) . . ?
Nd4 I3A Nd1 71.13(2) . . ?
Nd7 I3A Nd1 143.09(4) . . ?
Nd7 I3A Nd4 71.97(2) . . ?
Nd7 I3A Nd13 145.20(4) . . ?
Nd10 I3A Nd1 144.27(4) . . ?
Nd10 I3A Nd4 144.48(4) . . ?
Nd10 I3A Nd7 72.56(2) . . ?
Nd10 I3A Nd13 72.65(2) . . ?
Nd13 I3A Nd1 71.69(2) . . ?
Nd13 I3A Nd4 142.81(4) . . ?
Nd1 O1 Nd14 97.2(3) . . ?
C1 O1 Nd1 137.7(7) . . ?
C1 O1 Nd14 124.3(6) . . ?
Nd1 O1Q Nd2 109.5(2) . . ?
Nd1 O1Q Nd4 107.7(3) . . ?
Nd1 O1Q H1Q 113.1 . . ?
Nd2 O1Q Nd4 99.4(2) . . ?
Nd2 O1Q H1Q 113.1 . . ?
Nd4 O1Q H1Q 113.1 . . ?
Nd2 O1W H1WA 110.2 . . ?
Nd2 O1W H1WB 110.8 . . ?
H1WA O1W H1WB 103.7 . . ?
C1 O2 Nd2 136.0(7) . . ?
Nd1 O2Q H2Q 113.4 . . ?
Nd3 O2Q Nd1 98.8(2) . . ?
Nd3 O2Q H2Q 113.4 . . ?
Nd4 O2Q Nd1 107.8(2) . . ?
Nd4 O2Q Nd3 109.1(2) . . ?
Nd4 O2Q H2Q 113.4 . . ?
Nd3 O2W H2WA 109.6 . . ?
Nd3 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 104.5 . . ?
Nd4 O3 Nd2 97.2(2) . . ?
C7 O3 Nd2 124.6(6) . . ?
C7 O3 Nd4 137.2(6) . . ?
Nd1 O3Q Nd3 98.9(3) . . ?
Nd1 O3Q H3Q 112.1 . . ?
Nd2 O3Q Nd1 109.2(2) . . ?
Nd2 O3Q Nd3 111.7(3) . . ?
Nd2 O3Q H3Q 112.1 . . ?
Nd3 O3Q H3Q 112.1 . . ?
Nd5 O3W H3WA 114.7 . . ?
Nd5 O3W H3WB 117.6 . . ?
H3WA O3W H3WB 96.1 . . ?
C7 O4 Nd5 135.8(7) . . ?
Nd2 O4Q H4Q 111.7 . . ?
Nd3 O4Q Nd2 111.6(3) . . ?
Nd3 O4Q Nd4 110.0(2) . . ?
Nd3 O4Q H4Q 111.7 . . ?
Nd4 O4Q Nd2 99.7(2) . . ?
Nd4 O4Q H4Q 111.7 . . ?
Nd6 O4W H4WA 109.9 . . ?
Nd6 O4W H4WB 110.5 . . ?
H4WA O4W H4WB 104.1 . . ?
Nd7 O5 Nd5 94.6(2) . . ?
C13 O5 Nd5 123.9(6) . . ?
C13 O5 Nd7 137.0(6) . . ?
Nd4 O5Q Nd5 109.7(2) . . ?
Nd4 O5Q Nd7 106.9(2) . . ?
Nd4 O5Q H5Q 113.2 . . ?
Nd5 O5Q Nd7 99.7(2) . . ?
Nd5 O5Q H5Q 113.2 . . ?
Nd7 O5Q H5Q 113.2 . . ?
Nd8 O5W H5WA 128.0 . . ?
Nd8 O5W H5WB 127.2 . . ?
H5WA O5W H5WB 104.7 . . ?
C13 O6 Nd8 130.5(6) . . ?
Nd4 O6Q H6Q 113.4 . . ?
Nd6 O6Q Nd4 99.4(2) . . ?
Nd6 O6Q H6Q 113.4 . . ?
Nd7 O6Q Nd4 107.0(2) . . ?
Nd7 O6Q Nd6 109.2(3) . . ?
Nd7 O6Q H6Q 113.4 . . ?
Nd9 O6W H6WA 119.2 . . ?
Nd9 O6W H6WB 136.3 . . ?
H6WA O6W H6WB 104.5 . . ?
Nd10 O7 Nd8 94.0(2) . . ?
C19 O7 Nd8 124.8(7) . . ?
C19 O7 Nd10 134.3(7) . . ?
Nd4 O7Q H7Q 112.4 . . ?
Nd5 O7Q Nd4 109.0(3) . . ?
Nd5 O7Q Nd6 110.8(3) . . ?
Nd5 O7Q H7Q 112.4 . . ?
Nd6 O7Q Nd4 99.1(2) . . ?
Nd6 O7Q H7Q 112.4 . . ?
Nd12 O7W H7WA 109.4 . . ?
Nd12 O7W H7WB 109.4 . . ?
H7WA O7W H7WB 104.5 . . ?
C19 O8 Nd11 131.8(7) . . ?
Nd5 O8Q H8Q 111.7 . . ?
Nd6 O8Q Nd5 111.0(3) . . ?
Nd6 O8Q H8Q 111.7 . . ?
Nd7 O8Q Nd5 101.3(2) . . ?
Nd7 O8Q Nd6 109.1(2) . . ?
Nd7 O8Q H8Q 111.7 . . ?
Nd14 O8W H8WA 139.6 . . ?
Nd14 O8W H8WB 115.9 . . ?
H8WA O8W H8WB 104.5 . . ?
Nd13 O9 Nd11 95.8(3) . . ?
C25 O9 Nd11 123.9(7) . . ?
C25 O9 Nd13 137.4(8) . . ?
Nd7 O9Q Nd8 109.3(3) . . ?
Nd7 O9Q Nd10 107.1(2) . . ?
Nd7 O9Q H9Q 113.2 . . ?
Nd8 O9Q Nd10 100.0(2) . . ?
Nd8 O9Q H9Q 113.2 . . ?
Nd10 O9Q H9Q 113.2 . . ?
Nd14 O9W H9WA 113.4 . . ?
Nd14 O9W H9WB 112.3 . . ?
H9WA O9W H9WB 101.4 . . ?
C25 O10 Nd14 131.6(7) . . ?
Nd7 O10Q H10Q 113.3 . . ?
Nd9 O10Q Nd7 99.5(2) . . ?
Nd9 O10Q H10Q 113.3 . . ?
Nd10 O10Q Nd7 107.0(2) . . ?
Nd10 O10Q Nd9 109.5(3) . . ?
Nd10 O10Q H10Q 113.3 . . ?
Nd1 O11 Nd3 96.2(2) . . ?
C31 O11 Nd1 138.5(7) . . ?
C31 O11 Nd3 123.4(7) . . ?
Nd7 O11Q Nd8 109.3(3) . . ?
Nd7 O11Q Nd9 101.6(2) . . ?
Nd7 O11Q H11Q 111.2 . . ?
Nd8 O11Q Nd9 111.8(3) . . ?
Nd8 O11Q H11Q 111.2 . . ?
Nd9 O11Q H11Q 111.2 . . ?
C31 O12 Nd15 133.2(7) . . ?
Nd8 O12Q Nd9 110.1(2) . . ?
Nd8 O12Q H12Q 112.8 . . ?
Nd9 O12Q H12Q 112.8 . . ?
Nd10 O12Q Nd8 100.3(2) . . ?
Nd10 O12Q Nd9 107.4(3) . . ?
Nd10 O12Q H12Q 112.8 . . ?
Nd13 O13 Nd15 96.6(3) . . ?
C37 O13 Nd13 136.9(7) . . ?
C37 O13 Nd15 124.7(7) . . ?
Nd10 O13Q Nd11 108.3(3) . . ?
Nd10 O13Q Nd13 107.9(3) . . ?
Nd10 O13Q H13Q 113.6 . . ?
Nd11 O13Q Nd13 98.6(2) . . ?
Nd11 O13Q H13Q 113.6 . . ?
Nd13 O13Q H13Q 113.6 . . ?
C37 O14 Nd12 136.9(7) . . ?
Nd10 O14Q H14Q 113.1 . . ?
Nd12 O14Q Nd10 99.3(3) . . ?
Nd12 O14Q H14Q 113.1 . . ?
Nd13 O14Q Nd10 108.5(3) . . ?
Nd13 O14Q Nd12 109.0(3) . . ?
Nd13 O14Q H14Q 113.1 . . ?
Nd10 O15 Nd12 96.4(2) . . ?
C43 O15 Nd10 135.9(6) . . ?
C43 O15 Nd12 124.4(6) . . ?
Nd10 O15Q Nd12 100.4(2) . . ?
Nd10 O15Q H15Q 112.1 . . ?
Nd11 O15Q Nd10 108.7(3) . . ?
Nd11 O15Q Nd12 110.9(3) . . ?
Nd11 O15Q H15Q 112.1 . . ?
Nd12 O15Q H15Q 112.1 . . ?
C43 O16 Nd9 133.4(7) . . ?
Nd11 O16Q Nd13 98.9(3) . . ?
Nd11 O16Q H16Q 112.6 . . ?
Nd12 O16Q Nd11 110.5(3) . . ?
Nd12 O16Q Nd13 108.9(3) . . ?
Nd12 O16Q H16Q 112.6 . . ?
Nd13 O16Q H16Q 112.6 . . ?
Nd7 O17 Nd9 95.7(2) . . ?
C49 O17 Nd7 138.4(6) . . ?
C49 O17 Nd9 123.3(6) . . ?
Nd1 O17Q H17Q 113.3 . . ?
Nd13 O17Q Nd1 109.0(3) . . ?
Nd13 O17Q Nd14 108.3(3) . . ?
Nd13 O17Q H17Q 113.3 . . ?
Nd14 O17Q Nd1 98.5(2) . . ?
Nd14 O17Q H17Q 113.3 . . ?
C49 O18 Nd6 133.4(6) . . ?
Nd1 O18Q Nd13 108.8(3) . . ?
Nd1 O18Q Nd15 109.0(3) . . ?
Nd1 O18Q H18Q 113.2 . . ?
Nd13 O18Q H18Q 113.2 . . ?
Nd15 O18Q Nd13 98.4(2) . . ?
Nd15 O18Q H18Q 113.2 . . ?
Nd4 O19 Nd6 95.8(2) . . ?
C55 O19 Nd4 137.9(7) . . ?
C55 O19 Nd6 123.7(6) . . ?
Nd13 O19Q Nd15 99.0(3) . . ?
Nd13 O19Q H19Q 112.4 . . ?
Nd14 O19Q Nd13 107.1(3) . . ?
Nd14 O19Q Nd15 112.5(3) . . ?
Nd14 O19Q H19Q 112.4 . . ?
Nd15 O19Q H19Q 112.4 . . ?
C55 O20 Nd3 133.3(7) . . ?
Nd1 O20Q Nd14 99.8(3) . . ?
Nd1 O20Q Nd15 108.5(3) . . ?
Nd1 O20Q H20Q 111.8 . . ?
Nd14 O20Q Nd15 112.4(3) . . ?
Nd14 O20Q H20Q 111.8 . . ?
Nd15 O20Q H20Q 111.8 . . ?
C61 O21 Nd2 140.3(7) . . ?
C61 O22 Nd3 135.0(6) . . ?
C67 O23 Nd5 137.1(8) . . ?
C67 O24 Nd6 135.0(7) . . ?
C73 O25 Nd8 134.5(8) . . ?
C73 O26 Nd9 139.6(8) . . ?
C79 O27 Nd11 133.1(7) . . ?
C79 O28 Nd12 139.2(7) . . ?
C85 O29 Nd15 120.2(14) . . ?
C5 N1 H1 126.2 . . ?
C5 N1 C6 107.6(11) . . ?
C6 N1 H1 126.2 . . ?
C4 N2 Nd14 129.7(8) . . ?
C6 N2 Nd14 121.5(8) . . ?
C6 N2 C4 106.6(11) . . ?
Nd14 N3 H3A 108.9 . . ?
Nd14 N3 H3B 108.9 . . ?
H3A N3 H3B 107.7 . . ?
C2 N3 Nd14 113.5(7) . . ?
C2 N3 H3A 108.9 . . ?
C2 N3 H3B 108.9 . . ?
C11 N4 H4 125.5 . . ?
C12 N4 H4 125.5 . . ?
C12 N4 C11 109.0(11) . . ?
C10 N5 Nd2 132.0(8) . . ?
C12 N5 Nd2 119.5(8) . . ?
C12 N5 C10 106.8(10) . . ?
Nd2 N6 H6A 108.2 . . ?
Nd2 N6 H6B 108.2 . . ?
H6A N6 H6B 107.4 . . ?
C8 N6 Nd2 116.2(6) . . ?
C8 N6 H6A 108.2 . . ?
C8 N6 H6B 108.2 . . ?
C17 N7 H7 126.5 . . ?
C18 N7 H7 126.5 . . ?
C18 N7 C17 107.0(11) . . ?
C16 N8 Nd5 131.3(7) . . ?
C18 N8 Nd5 119.2(8) . . ?
C18 N8 C16 106.9(10) . . ?
Nd5 N9 H9A 108.1 . . ?
Nd5 N9 H9B 108.1 . . ?
H9A N9 H9B 107.3 . . ?
C14 N9 Nd5 116.9(6) . . ?
C14 N9 H9A 108.1 . . ?
C14 N9 H9B 108.1 . . ?
C23 N10 H10 122.6 . . ?
C23 N10 C24 115(2) . . ?
C24 N10 H10 122.6 . . ?
C22 N11 Nd8 119.0(12) . . ?
C24 N11 Nd8 136.4(16) . . ?
C24 N11 C22 103.9(16) . . ?
Nd8 N12 H12A 108.3 . . ?
Nd8 N12 H12B 108.3 . . ?
H12A N12 H12B 107.4 . . ?
C20 N12 Nd8 115.8(8) . . ?
C20 N12 H12A 108.3 . . ?
C20 N12 H12B 108.3 . . ?
C29 N13 H13 124.3 . . ?
C29 N13 C30 111.5(16) . . ?
C30 N13 H13 124.3 . . ?
C28 N14 Nd11 132.5(11) . . ?
C30 N14 Nd11 120.4(14) . . ?
C30 N14 C28 106.9(17) . . ?
Nd11 N15 H15A 109.0 . . ?
Nd11 N15 H15B 109.0 . . ?
H15A N15 H15B 107.8 . . ?
C26 N15 Nd11 113.0(7) . . ?
C26 N15 H15A 109.0 . . ?
C26 N15 H15B 109.0 . . ?
C35 N16 H16 126.5 . . ?
C36 N16 H16 126.5 . . ?
C36 N16 C35 107.0(17) . . ?
C34 N17 Nd3 129.1(10) . . ?
C36 N17 Nd3 122.1(11) . . ?
C36 N17 C34 108.4(13) . . ?
Nd3 N18 H18A 108.7 . . ?
Nd3 N18 H18B 108.7 . . ?
H18A N18 H18B 107.6 . . ?
C32 N18 Nd3 114.2(7) . . ?
C32 N18 H18A 108.7 . . ?
C32 N18 H18B 108.7 . . ?
C41 N19 H19 126.5 . . ?
C42 N19 H19 126.5 . . ?
C42 N19 C41 107.0(13) . . ?
C40 N20 Nd15 132.1(9) . . ?
C42 N20 Nd15 122.1(11) . . ?
C42 N20 C40 104.3(14) . . ?
Nd15 N21 H21A 108.8 . . ?
Nd15 N21 H21B 108.8 . . ?
H21A N21 H21B 107.7 . . ?
C38 N21 Nd15 113.8(7) . . ?
C38 N21 H21A 108.8 . . ?
C38 N21 H21B 108.8 . . ?
C47 N22 H22 125.9 . . ?
C47 N22 C48 108.1(13) . . ?
C48 N22 H22 125.9 . . ?
C46 N23 Nd12 131.7(8) . . ?
C48 N23 Nd12 122.5(10) . . ?
C48 N23 C46 105.7(12) . . ?
Nd12 N24 H24A 108.2 . . ?
Nd12 N24 H24B 108.2 . . ?
H24A N24 H24B 107.3 . . ?
C44 N24 Nd12 116.5(6) . . ?
C44 N24 H24A 108.2 . . ?
C44 N24 H24B 108.2 . . ?
C53 N25 H25 124.4 . . ?
C54 N25 H25 124.4 . . ?
C54 N25 C53 111.2(12) . . ?
C52 N26 Nd9 132.2(8) . . ?
C54 N26 Nd9 123.4(8) . . ?
C54 N26 C52 104.2(10) . . ?
Nd9 N27 H27A 108.5 . . ?
Nd9 N27 H27B 108.5 . . ?
H27A N27 H27B 107.5 . . ?
C50 N27 Nd9 115.1(6) . . ?
C50 N27 H27A 108.5 . . ?
C50 N27 H27B 108.5 . . ?
C59 N28 H28 125.9 . . ?
C59 N28 C60 108.3(13) . . ?
C60 N28 H28 125.9 . . ?
C58 N29 Nd6 130.7(10) . . ?
C60 N29 Nd6 121.9(8) . . ?
C60 N29 C58 106.9(12) . . ?
Nd6 N30 H30A 108.8 . . ?
Nd6 N30 H30B 108.8 . . ?
H30A N30 H30B 107.7 . . ?
C56 N30 Nd6 113.7(8) . . ?
C56 N30 H30A 108.8 . . ?
C56 N30 H30B 108.8 . . ?
C65 N31 H31 126.0 . . ?
C66 N31 H31 126.0 . . ?
C66 N31 C65 108.0(10) . . ?
C66 N32 C64 108.5(10) . . ?
H33A N33 H33B 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C62 N33 H33A 109.5 . . ?
C62 N33 H33B 109.5 . . ?
C62 N33 H33C 109.5 . . ?
C71 N34 H34 124.9 . . ?
C71 N34 C72 110.1(17) . . ?
C72 N34 H34 124.9 . . ?
C72 N35 C70 111.2(18) . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C68 N36 H36A 109.5 . . ?
C68 N36 H36B 109.5 . . ?
C68 N36 H36C 109.5 . . ?
C77 N37 H37 126.6 . . ?
C78 N37 H37 126.6 . . ?
C78 N37 C77 106.7(17) . . ?
C78 N38 C76 108.9(17) . . ?
H39A N39 H39B 109.5 . . ?
H39A N39 H39C 109.5 . . ?
H39B N39 H39C 109.5 . . ?
C74 N39 H39A 109.5 . . ?
C74 N39 H39B 109.5 . . ?
C74 N39 H39C 109.5 . . ?
C83 N40 H40 125.8 . . ?
C84 N40 H40 125.8 . . ?
C84 N40 C83 108.3(12) . . ?
C84 N41 C82 106.0(11) . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
C80 N42 H42A 109.5 . . ?
C80 N42 H42B 109.5 . . ?
C80 N42 H42C 109.5 . . ?
C89 N43 H43 129.2 . . ?
C90 N43 H43 129.2 . . ?
C90 N43 C89 101.6(19) . . ?
C90 N44 C88 110(2) . . ?
Nd15 N45 H45A 109.4 . . ?
Nd15 N45 H45B 109.4 . . ?
H45A N45 H45B 108.0 . . ?
C86 N45 Nd15 111.2(12) . . ?
C86 N45 H45A 109.4 . . ?
C86 N45 H45B 109.4 . . ?
O1 C1 C2 116.1(9) . . ?
O2 C1 O1 125.1(10) . . ?
O2 C1 C2 118.8(10) . . ?
N3 C2 C1 110.9(10) . . ?
N3 C2 H2 108.9 . . ?
N3 C2 C3 109.8(11) . . ?
C1 C2 H2 108.9 . . ?
C1 C2 C3 109.3(10) . . ?
C3 C2 H2 108.9 . . ?
C2 C3 H3C 108.3 . . ?
C2 C3 H3D 108.3 . . ?
H3C C3 H3D 107.4 . . ?
C4 C3 C2 116.0(10) . . ?
C4 C3 H3C 108.3 . . ?
C4 C3 H3D 108.3 . . ?
N2 C4 C3 125.9(13) . . ?
C5 C4 N2 106.0(12) . . ?
C5 C4 C3 128.0(13) . . ?
N1 C5 C4 108.8(11) . . ?
N1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
N1 C6 H6 124.5 . . ?
N2 C6 N1 110.9(12) . . ?
N2 C6 H6 124.5 . . ?
O3 C7 C8 117.1(9) . . ?
O4 C7 O3 124.6(10) . . ?
O4 C7 C8 118.3(9) . . ?
N6 C8 C7 109.0(8) . . ?
N6 C8 H8 109.8 . . ?
N6 C8 C9 110.0(9) . . ?
C7 C8 H8 109.8 . . ?
C7 C8 C9 108.4(9) . . ?
C9 C8 H8 109.8 . . ?
C8 C9 H9C 108.5 . . ?
C8 C9 H9D 108.5 . . ?
H9C C9 H9D 107.5 . . ?
C10 C9 C8 114.9(9) . . ?
C10 C9 H9C 108.5 . . ?
C10 C9 H9D 108.5 . . ?
N5 C10 C9 125.5(10) . . ?
C11 C10 N5 106.5(11) . . ?
C11 C10 C9 127.8(11) . . ?
N4 C11 C10 107.4(10) . . ?
N4 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
N4 C12 H12 124.9 . . ?
N5 C12 N4 110.1(12) . . ?
N5 C12 H12 124.9 . . ?
O5 C13 C14 117.3(9) . . ?
O6 C13 O5 126.0(9) . . ?
O6 C13 C14 116.7(9) . . ?
N9 C14 C13 110.4(8) . . ?
N9 C14 H14 109.5 . . ?
N9 C14 C15 110.0(8) . . ?
C13 C14 H14 109.5 . . ?
C13 C14 C15 107.9(9) . . ?
C15 C14 H14 109.5 . . ?
C14 C15 H15C 108.4 . . ?
C14 C15 H15D 108.4 . . ?
H15C C15 H15D 107.4 . . ?
C16 C15 C14 115.6(9) . . ?
C16 C15 H15C 108.4 . . ?
C16 C15 H15D 108.4 . . ?
N8 C16 C15 126.4(10) . . ?
C17 C16 N8 107.0(11) . . ?
C17 C16 C15 126.4(11) . . ?
N7 C17 H17 126.0 . . ?
C16 C17 N7 108.1(11) . . ?
C16 C17 H17 126.0 . . ?
N7 C18 N8 110.8(12) . . ?
N7 C18 H18 124.6 . . ?
N8 C18 H18 124.6 . . ?
O7 C19 O8 124.7(10) . . ?
O7 C19 C20 117.5(10) . . ?
O8 C19 C20 117.7(10) . . ?
N12 C20 C19 108.3(9) . . ?
N12 C20 H20 110.6 . . ?
N12 C20 C21 108.5(12) . . ?
C19 C20 H20 110.6 . . ?
C19 C20 C21 108.0(12) . . ?
C21 C20 H20 110.6 . . ?
C20 C21 H21C 108.4 . . ?
C20 C21 H21D 108.4 . . ?
C20 C21 C22 115.6(13) . . ?
H21C C21 H21D 107.4 . . ?
C22 C21 H21C 108.4 . . ?
C22 C21 H21D 108.4 . . ?
N11 C22 C21 128.4(15) . . ?
C23 C22 N11 105.8(17) . . ?
C23 C22 C21 125.8(18) . . ?
N10 C23 C22 102(2) . . ?
N10 C23 H23 129.1 . . ?
C22 C23 H23 129.1 . . ?
N10 C24 H24 123.2 . . ?
N11 C24 N10 114(2) . . ?
N11 C24 H24 123.2 . . ?
O9 C25 C26 117.3(11) . . ?
O10 C25 O9 124.8(10) . . ?
O10 C25 C26 117.9(10) . . ?
N15 C26 C25 110.7(9) . . ?
N15 C26 H26 109.0 . . ?
N15 C26 C27 109.7(12) . . ?
C25 C26 H26 109.0 . . ?
C25 C26 C27 109.4(10) . . ?
C27 C26 H26 109.0 . . ?
C26 C27 H27C 108.1 . . ?
C26 C27 H27D 108.1 . . ?
H27C C27 H27D 107.3 . . ?
C28 C27 C26 116.6(12) . . ?
C28 C27 H27C 108.1 . . ?
C28 C27 H27D 108.1 . . ?
N14 C28 C27 125.4(15) . . ?
N14 C28 C29 109.4(18) . . ?
C29 C28 C27 124.8(18) . . ?
N13 C29 C28 104.0(17) . . ?
N13 C29 H29 128.0 . . ?
C28 C29 H29 128.0 . . ?
N13 C30 H30 126.2 . . ?
N14 C30 N13 108(2) . . ?
N14 C30 H30 126.2 . . ?
O11 C31 O12 125.0(10) . . ?
O11 C31 C32 118.0(10) . . ?
O12 C31 C32 117.0(10) . . ?
N18 C32 C31 108.2(9) . . ?
N18 C32 H32 109.0 . . ?
N18 C32 C33 110.2(11) . . ?
C31 C32 H32 109.0 . . ?
C31 C32 C33 111.4(12) . . ?
C33 C32 H32 109.0 . . ?
C32 C33 H33D 108.4 . . ?
C32 C33 H33E 108.4 . . ?
H33D C33 H33E 107.4 . . ?
C34 C33 C32 115.7(11) . . ?
C34 C33 H33D 108.4 . . ?
C34 C33 H33E 108.4 . . ?
N17 C34 C33 129.2(13) . . ?
C35 C34 N17 106.1(18) . . ?
C35 C34 C33 124.7(17) . . ?
N16 C35 H35 125.6 . . ?
C34 C35 N16 108.8(17) . . ?
C34 C35 H35 125.6 . . ?
N16 C36 H36 125.1 . . ?
N17 C36 N16 109.7(19) . . ?
N17 C36 H36 125.1 . . ?
O13 C37 C38 115.5(10) . . ?
O14 C37 O13 124.5(10) . . ?
O14 C37 C38 120.0(10) . . ?
N21 C38 C37 108.4(9) . . ?
N21 C38 H38 108.5 . . ?
N21 C38 C39 111.1(12) . . ?
C37 C38 H38 108.5 . . ?
C39 C38 C37 111.8(11) . . ?
C39 C38 H38 108.5 . . ?
C38 C39 H39D 108.0 . . ?
C38 C39 H39E 108.0 . . ?
C38 C39 C40 117.4(10) . . ?
H39D C39 H39E 107.2 . . ?
C40 C39 H39D 108.0 . . ?
C40 C39 H39E 108.0 . . ?
N20 C40 C39 122.7(14) . . ?
N20 C40 C41 110.0(13) . . ?
C41 C40 C39 127.3(15) . . ?
N19 C41 C40 106.3(14) . . ?
N19 C41 H41 126.9 . . ?
C40 C41 H41 126.9 . . ?
N19 C42 N20 112.4(15) . . ?
N19 C42 H42 123.8 . . ?
N20 C42 H42 123.8 . . ?
O15 C43 C44 116.4(9) . . ?
O16 C43 O15 125.7(9) . . ?
O16 C43 C44 117.9(10) . . ?
N24 C44 C43 109.5(8) . . ?
N24 C44 H44 109.6 . . ?
N24 C44 C45 108.4(9) . . ?
C43 C44 H44 109.6 . . ?
C43 C44 C45 110.2(10) . . ?
C45 C44 H44 109.6 . . ?
C44 C45 H45C 108.4 . . ?
C44 C45 H45D 108.4 . . ?
H45C C45 H45D 107.4 . . ?
C46 C45 C44 115.7(10) . . ?
C46 C45 H45C 108.4 . . ?
C46 C45 H45D 108.4 . . ?
N23 C46 C45 125.6(11) . . ?
N23 C46 C47 108.1(14) . . ?
C47 C46 C45 126.2(14) . . ?
N22 C47 C46 107.2(14) . . ?
N22 C47 H47 126.4 . . ?
C46 C47 H47 126.4 . . ?
N22 C48 H48 124.6 . . ?
N23 C48 N22 110.8(15) . . ?
N23 C48 H48 124.6 . . ?
O17 C49 C50 117.7(9) . . ?
O18 C49 O17 124.9(9) . . ?
O18 C49 C50 117.4(8) . . ?
N27 C50 C49 109.6(8) . . ?
N27 C50 H50 108.8 . . ?
N27 C50 C51 109.6(8) . . ?
C49 C50 H50 108.8 . . ?
C49 C50 C51 111.3(9) . . ?
C51 C50 H50 108.8 . . ?
C50 C51 H51A 107.8 . . ?
C50 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C52 C51 C50 118.2(8) . . ?
C52 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
N26 C52 C51 124.1(10) . . ?
C53 C52 N26 111.0(11) . . ?
C53 C52 C51 124.9(11) . . ?
N25 C53 C52 103.9(11) . . ?
N25 C53 H53 128.0 . . ?
C52 C53 H53 128.0 . . ?
N25 C54 N26 109.2(12) . . ?
N25 C54 H54 125.4 . . ?
N26 C54 H54 125.4 . . ?
O19 C55 C56 115.8(10) . . ?
O20 C55 O19 125.4(10) . . ?
O20 C55 C56 118.7(10) . . ?
N30 C56 C55 110.8(9) . . ?
N30 C56 H56 108.7 . . ?
N30 C56 C57 110.1(11) . . ?
C55 C56 H56 108.7 . . ?
C55 C56 C57 109.9(12) . . ?
C57 C56 H56 108.7 . . ?
C56 C57 H57A 107.9 . . ?
C56 C57 H57B 107.9 . . ?
H57A C57 H57B 107.2 . . ?
C58 C57 C56 117.8(10) . . ?
C58 C57 H57A 107.9 . . ?
C58 C57 H57B 107.9 . . ?
N29 C58 C57 124.5(13) . . ?
C59 C58 N29 107.8(15) . . ?
C59 C58 C57 127.7(13) . . ?
N28 C59 C58 107.7(13) . . ?
N28 C59 H59 126.2 . . ?
C58 C59 H59 126.2 . . ?
N28 C60 H60 125.3 . . ?
N29 C60 N28 109.4(13) . . ?
N29 C60 H60 125.3 . . ?
O21 C61 O22 126.9(10) . . ?
O21 C61 C62 116.9(10) . . ?
O22 C61 C62 116.0(9) . . ?
N33 C62 C61 110.7(9) . . ?
N33 C62 H62 107.5 . . ?
N33 C62 C63 113.1(9) . . ?
C61 C62 H62 107.5 . . ?
C61 C62 C63 110.3(9) . . ?
C63 C62 H62 107.5 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 C62 115.3(9) . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
N32 C64 C63 121.4(10) . . ?
C65 C64 N32 106.4(10) . . ?
C65 C64 C63 132.1(11) . . ?
N31 C65 H65 125.8 . . ?
C64 C65 N31 108.3(11) . . ?
C64 C65 H65 125.8 . . ?
N31 C66 N32 108.8(11) . . ?
N31 C66 H66 125.6 . . ?
N32 C66 H66 125.6 . . ?
O23 C67 O24 128.0(11) . . ?
O23 C67 C68 119.4(12) . . ?
O24 C67 C68 112.6(12) . . ?
N36 C68 C67 110.4(13) . . ?
N36 C68 H68 111.1 . . ?
N36 C68 C69 108.1(13) . . ?
C67 C68 H68 111.1 . . ?
C67 C68 C69 104.7(12) . . ?
C69 C68 H68 111.1 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 C68 109.3(15) . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
N35 C70 C69 116.0(18) . . ?
C71 C70 N35 108.7(16) . . ?
C71 C70 C69 135.0(19) . . ?
N34 C71 C70 104.2(16) . . ?
N34 C71 H71 127.9 . . ?
C70 C71 H71 127.9 . . ?
N34 C72 H72 127.4 . . ?
N35 C72 N34 105.3(18) . . ?
N35 C72 H72 127.4 . . ?
O25 C73 C74 115.4(12) . . ?
O26 C73 O25 128.0(11) . . ?
O26 C73 C74 116.6(11) . . ?
N39 C74 C73 111.5(12) . . ?
N39 C74 H74 107.9 . . ?
N39 C74 C75 110.0(15) . . ?
C73 C74 H74 107.9 . . ?
C75 C74 C73 111.3(13) . . ?
C75 C74 H74 107.9 . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C74 113.7(16) . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
N38 C76 C75 122.7(19) . . ?
C77 C76 N38 107.7(18) . . ?
C77 C76 C75 129.4(19) . . ?
N37 C77 H77 126.5 . . ?
C76 C77 N37 107.1(18) . . ?
C76 C77 H77 126.5 . . ?
N37 C78 H78 125.2 . . ?
N38 C78 N37 109.6(18) . . ?
N38 C78 H78 125.2 . . ?
O27 C79 C80 117.1(10) . . ?
O28 C79 O27 128.6(12) . . ?
O28 C79 C80 114.2(10) . . ?
N42 C80 C79 107.9(10) . . ?
N42 C80 H80 108.6 . . ?
N42 C80 C81 111.0(10) . . ?
C79 C80 H80 108.6 . . ?
C81 C80 C79 112.1(10) . . ?
C81 C80 H80 108.6 . . ?
C80 C81 H81A 108.9 . . ?
C80 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 C80 113.5(10) . . ?
C82 C81 H81A 108.9 . . ?
C82 C81 H81B 108.9 . . ?
N41 C82 C81 120.8(10) . . ?
C83 C82 N41 108.2(11) . . ?
C83 C82 C81 130.5(10) . . ?
N40 C83 C82 107.1(11) . . ?
N40 C83 H83 126.5 . . ?
C82 C83 H83 126.5 . . ?
N40 C84 H84 124.9 . . ?
N41 C84 N40 110.1(12) . . ?
N41 C84 H84 124.9 . . ?
O29 C85 C86 119.2(19) . . ?
O30 C85 O29 127(2) . . ?
O30 C85 C86 113(2) . . ?
N45 C86 C85 101.2(17) . . ?
N45 C86 H86 108.6 . . ?
C85 C86 H86 108.6 . . ?
C87 C86 N45 119(2) . . ?
C87 C86 C85 110.0(19) . . ?
C87 C86 H86 108.6 . . ?
C86 C87 H87A 110.3 . . ?
C86 C87 H87B 110.3 . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 C86 107(2) . . ?
C88 C87 H87A 110.3 . . ?
C88 C87 H87B 110.3 . . ?
N44 C88 C87 125(2) . . ?
C89 C88 N44 102.8(19) . . ?
C89 C88 C87 128(2) . . ?
N43 C89 H89 123.7 . . ?
C88 C89 N43 112.6(19) . . ?
C88 C89 H89 123.7 . . ?
N43 C90 N44 111(2) . . ?
N43 C90 H90 124.4 . . ?
N44 C90 H90 124.4 . . ?
O31 Cl1A O32 116.0(15) . . ?
O31 Cl1A O33 110.8(15) . . ?
O31 Cl1A O34 109.6(12) . . ?
O32 Cl1A O34 105.2(13) . . ?
O33 Cl1A O32 108.8(18) . . ?
O33 Cl1A O34 105.9(16) . . ?
O35 Cl2A O36 116.4(13) . . ?
O35 Cl2A O37 115.2(13) . . ?
O35 Cl2A O38 106.9(15) . . ?
O37 Cl2A O36 109.9(13) . . ?
O37 Cl2A O38 106(2) . . ?
O38 Cl2A O36 100.9(16) . . ?
O39 Cl3 O42 111.4(11) . . ?
O40 Cl3 O39 110.8(12) . . ?
O40 Cl3 O42 112.4(13) . . ?
O41 Cl3 O39 109.2(10) . . ?
O41 Cl3 O40 105.1(12) . . ?
O41 Cl3 O42 107.7(12) . . ?
O44 Cl4 O43 102.4(15) . . ?
O45 Cl4 O43 105.6(16) . . ?
O45 Cl4 O44 110.4(17) . . ?
O45 Cl4 O46 118.2(14) . . ?
O46 Cl4 O43 107.1(14) . . ?
O46 Cl4 O44 111.6(16) . . ?
O47 Cl5 O49 108.1(13) . . ?
O47 Cl5 O50 106.4(11) . . ?
O48 Cl5 O47 114.7(12) . . ?
O48 Cl5 O49 107.6(11) . . ?
O48 Cl5 O50 118.0(11) . . ?
O49 Cl5 O50 100.9(9) . . ?
O51 Cl6 O52 109.3(11) . . ?
O51 Cl6 O54 108.5(10) . . ?
O52 Cl6 O54 106.2(10) . . ?
O53 Cl6 O51 113.6(11) . . ?
O53 Cl6 O52 111.2(10) . . ?
O53 Cl6 O54 107.7(11) . . ?
O55 Cl7 O56 108.5(9) . . ?
O55 Cl7 O57 111.4(11) . . ?
O55 Cl7 O58 111.4(11) . . ?
O57 Cl7 O56 108.6(9) . . ?
O58 Cl7 O56 107.2(9) . . ?
O58 Cl7 O57 109.6(10) . . ?
O59 Cl8 O60 113.4(17) . . ?
O59 Cl8 O61 119(2) . . ?
O59 Cl8 O62 102(2) . . ?
O60 Cl8 O62 103.7(18) . . ?
O61 Cl8 O60 111(2) . . ?
O61 Cl8 O62 106.0(19) . . ?
O63 Cl9 O65 111(2) . . ?
O64 Cl9 O63 117(2) . . ?
O64 Cl9 O65 102.2(13) . . ?
O64 Cl9 O66 108.5(15) . . ?
O66 Cl9 O63 117(2) . . ?
O66 Cl9 O65 98.9(16) . . ?
O68 Cl10 O67 113.4(10) . . ?
O69 Cl10 O67 103.6(10) . . ?
O69 Cl10 O68 105.6(8) . . ?
O70 Cl10 O67 111.1(10) . . ?
O70 Cl10 O68 108.4(8) . . ?
O70 Cl10 O69 114.7(10) . . ?
O71 Cl11 O73 111.4(17) . . ?
O72 Cl11 O71 107.4(17) . . ?
O72 Cl11 O73 115.5(18) . . ?
O72 Cl11 O74 108.2(17) . . ?
O74 Cl11 O71 111.2(14) . . ?
O74 Cl11 O73 103.2(17) . . ?
O76 Cl12 O75 109.1(11) . . ?
O76 Cl12 O77 109.7(9) . . ?
O77 Cl12 O75 104.8(11) . . ?
O78 Cl12 O75 108.7(11) . . ?
O78 Cl12 O76 110.8(10) . . ?
O78 Cl12 O77 113.5(12) . . ?
O79 Cl13 O80 92.3(15) . . ?
O81 Cl13 O79 109.3(14) . . ?
O81 Cl13 O80 107.7(13) . . ?
O81 Cl13 O82 115.0(13) . . ?
O82 Cl13 O79 123.0(16) . . ?
O82 Cl13 O80 105.8(12) . . ?
O83 Cl14 O84 110.2(18) . . ?
O83 Cl14 O85 113.9(19) . . ?
O83 Cl14 O86 108.7(17) . . ?
O84 Cl14 O85 111(2) . . ?
O84 Cl14 O86 106.1(17) . . ?
O85 Cl14 O86 106.5(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 O2 -27.4(18) . . . . ?
Nd1 O1 C1 C2 153.3(8) . . . . ?
Nd1 O11 C31 O12 -38(2) . . . . ?
Nd1 O11 C31 C32 145.5(10) . . . . ?
Nd2 O2 C1 O1 12.4(18) . . . . ?
Nd2 O2 C1 C2 -168.4(8) . . . . ?
Nd2 O3 C7 O4 161.9(8) . . . . ?
Nd2 O3 C7 C8 -17.6(13) . . . . ?
Nd2 O21 C61 O22 13.6(18) . . . . ?
Nd2 O21 C61 C62 -170.5(7) . . . . ?
Nd2 N5 C10 C9 16.8(16) . . . . ?
Nd2 N5 C10 C11 -166.8(8) . . . . ?
Nd2 N5 C12 N4 170.0(8) . . . . ?
Nd2 N6 C8 C7 34.1(11) . . . . ?
Nd2 N6 C8 C9 -84.6(9) . . . . ?
Nd3 O11 C31 O12 161.6(10) . . . . ?
Nd3 O11 C31 C32 -14.9(16) . . . . ?
Nd3 O20 C55 O19 12(2) . . . . ?
Nd3 O20 C55 C56 -170.9(9) . . . . ?
Nd3 O22 C61 O21 -20.9(16) . . . . ?
Nd3 O22 C61 C62 163.2(7) . . . . ?
Nd3 N17 C34 C33 -6(2) . . . . ?
Nd3 N17 C34 C35 175.0(12) . . . . ?
Nd3 N17 C36 N16 -175.3(11) . . . . ?
Nd3 N18 C32 C31 40.6(13) . . . . ?
Nd3 N18 C32 C33 -81.4(11) . . . . ?
Nd4 O3 C7 O4 -32.7(17) . . . . ?
Nd4 O3 C7 C8 147.9(8) . . . . ?
Nd4 O19 C55 O20 -35(2) . . . . ?
Nd4 O19 C55 C56 147.6(9) . . . . ?
Nd5 O4 C7 O3 23.1(17) . . . . ?
Nd5 O4 C7 C8 -157.4(7) . . . . ?
Nd5 O5 C13 O6 173.0(8) . . . . ?
Nd5 O5 C13 C14 -4.8(12) . . . . ?
Nd5 O23 C67 O24 14(2) . . . . ?
Nd5 O23 C67 C68 -162.5(10) . . . . ?
Nd5 N8 C16 C15 18.2(18) . . . . ?
Nd5 N8 C16 C17 -157.1(11) . . . . ?
Nd5 N8 C18 N7 162.1(11) . . . . ?
Nd5 N9 C14 C13 35.0(10) . . . . ?
Nd5 N9 C14 C15 -84.0(8) . . . . ?
Nd6 O18 C49 O17 11.1(16) . . . . ?
Nd6 O18 C49 C50 -171.5(7) . . . . ?
Nd6 O19 C55 O20 167.9(10) . . . . ?
Nd6 O19 C55 C56 -9.0(15) . . . . ?
Nd6 O24 C67 O23 -28(2) . . . . ?
Nd6 O24 C67 C68 148.4(10) . . . . ?
Nd6 N29 C58 C57 10.8(17) . . . . ?
Nd6 N29 C58 C59 -171.1(8) . . . . ?
Nd6 N29 C60 N28 172.9(8) . . . . ?
Nd6 N30 C56 C55 41.1(14) . . . . ?
Nd6 N30 C56 C57 -80.6(10) . . . . ?
Nd7 O5 C13 O6 -37.5(16) . . . . ?
Nd7 O5 C13 C14 144.7(7) . . . . ?
Nd7 O17 C49 O18 -33.1(16) . . . . ?
Nd7 O17 C49 C50 149.5(7) . . . . ?
Nd8 O6 C13 O5 2.7(16) . . . . ?
Nd8 O6 C13 C14 -179.5(6) . . . . ?
Nd8 O7 C19 O8 171.3(9) . . . . ?
Nd8 O7 C19 C20 -5.4(15) . . . . ?
Nd8 O25 C73 O26 -12(2) . . . . ?
Nd8 O25 C73 C74 168.5(9) . . . . ?
Nd8 N11 C22 C21 11(2) . . . . ?
Nd8 N11 C22 C23 -172.9(12) . . . . ?
Nd8 N11 C24 N10 172.5(14) . . . . ?
Nd8 N12 C20 C19 40.9(13) . . . . ?
Nd8 N12 C20 C21 -76.2(12) . . . . ?
Nd9 O16 C43 O15 15.2(17) . . . . ?
Nd9 O16 C43 C44 -165.4(7) . . . . ?
Nd9 O17 C49 O18 170.0(8) . . . . ?
Nd9 O17 C49 C50 -7.4(12) . . . . ?
Nd9 O26 C73 O25 21(2) . . . . ?
Nd9 O26 C73 C74 -159.6(10) . . . . ?
Nd9 N26 C52 C51 4.9(18) . . . . ?
Nd9 N26 C52 C53 -178.1(11) . . . . ?
Nd9 N26 C54 N25 -178.0(11) . . . . ?
Nd9 N27 C50 C49 40.4(10) . . . . ?
Nd9 N27 C50 C51 -82.0(8) . . . . ?
Nd10 O7 C19 O8 -45.6(17) . . . . ?
Nd10 O7 C19 C20 137.7(10) . . . . ?
Nd10 O15 C43 O16 -39.5(16) . . . . ?
Nd10 O15 C43 C44 141.1(8) . . . . ?
Nd11 O8 C19 O7 15.3(19) . . . . ?
Nd11 O8 C19 C20 -168.0(9) . . . . ?
Nd11 O9 C25 O10 165.4(9) . . . . ?
Nd11 O9 C25 C26 -13.7(14) . . . . ?
Nd11 O27 C79 O28 -14(2) . . . . ?
Nd11 O27 C79 C80 164.2(8) . . . . ?
Nd11 N14 C28 C27 8(3) . . . . ?
Nd11 N14 C28 C29 -179.2(16) . . . . ?
Nd11 N14 C30 N13 -177.3(16) . . . . ?
Nd11 N15 C26 C25 36.8(13) . . . . ?
Nd11 N15 C26 C27 -84.0(10) . . . . ?
Nd12 O14 C37 O13 14.4(18) . . . . ?
Nd12 O14 C37 C38 -167.9(8) . . . . ?
Nd12 O15 C43 O16 165.9(8) . . . . ?
Nd12 O15 C43 C44 -13.5(13) . . . . ?
Nd12 O28 C79 O27 22(2) . . . . ?
Nd12 O28 C79 C80 -155.9(9) . . . . ?
Nd12 N23 C46 C45 3.7(18) . . . . ?
Nd12 N23 C46 C47 -177.9(9) . . . . ?
Nd12 N23 C48 N22 178.7(9) . . . . ?
Nd12 N24 C44 C43 36.1(11) . . . . ?
Nd12 N24 C44 C45 -84.1(9) . . . . ?
Nd13 O9 C25 O10 -39.1(19) . . . . ?
Nd13 O9 C25 C26 141.8(9) . . . . ?
Nd13 O13 C37 O14 -29.9(18) . . . . ?
Nd13 O13 C37 C38 152.3(8) . . . . ?
Nd14 O1 C1 O2 165.5(8) . . . . ?
Nd14 O1 C1 C2 -13.8(13) . . . . ?
Nd14 O10 C25 O9 12.2(19) . . . . ?
Nd14 O10 C25 C26 -168.6(8) . . . . ?
Nd14 N2 C4 C3 17.9(18) . . . . ?
Nd14 N2 C4 C5 -165.3(8) . . . . ?
Nd14 N2 C6 N1 166.7(7) . . . . ?
Nd14 N3 C2 C1 38.2(13) . . . . ?
Nd14 N3 C2 C3 -82.6(10) . . . . ?
Nd15 O12 C31 O11 19(2) . . . . ?
Nd15 O12 C31 C32 -165.0(9) . . . . ?
Nd15 O13 C37 O14 169.1(8) . . . . ?
Nd15 O13 C37 C38 -8.7(14) . . . . ?
Nd15 O29 C85 O30 -167.9(18) . . . . ?
Nd15 O29 C85 C86 12(3) . . . . ?
Nd15 N20 C40 C39 17.0(19) . . . . ?
Nd15 N20 C40 C41 -164.6(9) . . . . ?
Nd15 N20 C42 N19 167.6(9) . . . . ?
Nd15 N21 C38 C37 44.7(11) . . . . ?
Nd15 N21 C38 C39 -78.5(10) . . . . ?
Nd15 N45 C86 C85 -51.1(17) . . . . ?
Nd15 N45 C86 C87 -171.8(16) . . . . ?
O1 C1 C2 N3 -17.8(15) . . . . ?
O1 C1 C2 C3 103.4(12) . . . . ?
O2 C1 C2 N3 162.9(11) . . . . ?
O2 C1 C2 C3 -75.9(13) . . . . ?
O3 C7 C8 N6 -12.2(13) . . . . ?
O3 C7 C8 C9 107.5(10) . . . . ?
O4 C7 C8 N6 168.3(9) . . . . ?
O4 C7 C8 C9 -72.0(12) . . . . ?
O5 C13 C14 N9 -19.8(12) . . . . ?
O5 C13 C14 C15 100.4(10) . . . . ?
O6 C13 C14 N9 162.2(9) . . . . ?
O6 C13 C14 C15 -77.6(11) . . . . ?
O7 C19 C20 N12 -23.6(16) . . . . ?
O7 C19 C20 C21 93.8(13) . . . . ?
O8 C19 C20 N12 159.4(11) . . . . ?
O8 C19 C20 C21 -83.2(15) . . . . ?
O9 C25 C26 N15 -17.2(16) . . . . ?
O9 C25 C26 C27 103.8(13) . . . . ?
O10 C25 C26 N15 163.5(12) . . . . ?
O10 C25 C26 C27 -75.4(15) . . . . ?
O11 C31 C32 N18 -17.9(17) . . . . ?
O11 C31 C32 C33 103.4(13) . . . . ?
O12 C31 C32 N18 165.3(12) . . . . ?
O12 C31 C32 C33 -73.4(15) . . . . ?
O13 C37 C38 N21 -24.2(14) . . . . ?
O13 C37 C38 C39 98.5(13) . . . . ?
O14 C37 C38 N21 157.9(11) . . . . ?
O14 C37 C38 C39 -79.4(14) . . . . ?
O15 C43 C44 N24 -15.4(13) . . . . ?
O15 C43 C44 C45 103.8(11) . . . . ?
O16 C43 C44 N24 165.2(10) . . . . ?
O16 C43 C44 C45 -75.7(13) . . . . ?
O17 C49 C50 N27 -22.0(13) . . . . ?
O17 C49 C50 C51 99.4(11) . . . . ?
O18 C49 C50 N27 160.4(9) . . . . ?
O18 C49 C50 C51 -78.2(12) . . . . ?
O19 C55 C56 N30 -22.0(17) . . . . ?
O19 C55 C56 C57 99.8(12) . . . . ?
O20 C55 C56 N30 160.8(12) . . . . ?
O20 C55 C56 C57 -77.3(15) . . . . ?
O21 C61 C62 N33 -177.0(9) . . . . ?
O21 C61 C62 C63 -51.0(12) . . . . ?
O22 C61 C62 N33 -0.6(12) . . . . ?
O22 C61 C62 C63 125.3(10) . . . . ?
O23 C67 C68 N36 -177.4(13) . . . . ?
O23 C67 C68 C69 -61.3(17) . . . . ?
O24 C67 C68 N36 5.8(17) . . . . ?
O24 C67 C68 C69 121.9(14) . . . . ?
O25 C73 C74 N39 -15(2) . . . . ?
O25 C73 C74 C75 108.8(16) . . . . ?
O26 C73 C74 N39 166.3(15) . . . . ?
O26 C73 C74 C75 -70.4(18) . . . . ?
O27 C79 C80 N42 -10.0(15) . . . . ?
O27 C79 C80 C81 112.5(12) . . . . ?
O28 C79 C80 N42 168.6(11) . . . . ?
O28 C79 C80 C81 -68.9(14) . . . . ?
O29 C85 C86 N45 27(2) . . . . ?
O29 C85 C86 C87 154(2) . . . . ?
O30 C85 C86 N45 -153.5(18) . . . . ?
O30 C85 C86 C87 -26(3) . . . . ?
N2 C4 C5 N1 1.8(13) . . . . ?
N3 C2 C3 C4 74.9(14) . . . . ?
N5 C10 C11 N4 0.2(13) . . . . ?
N6 C8 C9 C10 73.0(12) . . . . ?
N8 C16 C17 N7 -4(2) . . . . ?
N9 C14 C15 C16 69.0(12) . . . . ?
N11 C22 C23 N10 -1.3(18) . . . . ?
N12 C20 C21 C22 78.0(16) . . . . ?
N14 C28 C29 N13 0(3) . . . . ?
N15 C26 C27 C28 72.6(16) . . . . ?
N17 C34 C35 N16 -2(2) . . . . ?
N18 C32 C33 C34 73.6(15) . . . . ?
N20 C40 C41 N19 -1.9(15) . . . . ?
N21 C38 C39 C40 76.5(17) . . . . ?
N23 C46 C47 N22 0.3(17) . . . . ?
N24 C44 C45 C46 73.0(13) . . . . ?
N26 C52 C53 N25 -0.6(19) . . . . ?
N27 C50 C51 C52 71.9(12) . . . . ?
N29 C58 C59 N28 -0.9(15) . . . . ?
N30 C56 C57 C58 74.9(15) . . . . ?
N32 C64 C65 N31 0.8(14) . . . . ?
N33 C62 C63 C64 79.4(12) . . . . ?
N35 C70 C71 N34 2(2) . . . . ?
N36 C68 C69 C70 64.3(18) . . . . ?
N38 C76 C77 N37 2(2) . . . . ?
N39 C74 C75 C76 64(2) . . . . ?
N41 C82 C83 N40 -4.5(17) . . . . ?
N42 C80 C81 C82 61.6(13) . . . . ?
N44 C88 C89 N43 3(2) . . . . ?
N45 C86 C87 C88 -71(3) . . . . ?
C1 C2 C3 C4 -46.9(15) . . . . ?
C2 C3 C4 N2 -38.2(18) . . . . ?
C2 C3 C4 C5 145.7(13) . . . . ?
C3 C4 C5 N1 178.5(12) . . . . ?
C4 N2 C6 N1 1.9(13) . . . . ?
C5 N1 C6 N2 -0.8(13) . . . . ?
C6 N1 C5 C4 -0.7(13) . . . . ?
C6 N2 C4 C3 -179.1(12) . . . . ?
C6 N2 C4 C5 -2.3(13) . . . . ?
C7 C8 C9 C10 -46.2(12) . . . . ?
C8 C9 C10 N5 -36.5(15) . . . . ?
C8 C9 C10 C11 147.8(11) . . . . ?
C9 C10 C11 N4 176.5(11) . . . . ?
C10 N5 C12 N4 2.9(13) . . . . ?
C11 N4 C12 N5 -2.9(14) . . . . ?
C12 N4 C11 C10 1.5(14) . . . . ?
C12 N5 C10 C9 -178.3(11) . . . . ?
C12 N5 C10 C11 -1.9(12) . . . . ?
C13 C14 C15 C16 -51.5(13) . . . . ?
C14 C15 C16 N8 -34.9(17) . . . . ?
C14 C15 C16 C17 139.6(15) . . . . ?
C15 C16 C17 N7 -179.8(14) . . . . ?
C16 N8 C18 N7 -1.5(17) . . . . ?
C17 N7 C18 N8 -1(2) . . . . ?
C18 N7 C17 C16 4(2) . . . . ?
C18 N8 C16 C15 179.0(12) . . . . ?
C18 N8 C16 C17 3.7(16) . . . . ?
C19 C20 C21 C22 -39.2(17) . . . . ?
C20 C21 C22 N11 -43(2) . . . . ?
C20 C21 C22 C23 141.3(18) . . . . ?
C21 C22 C23 N10 175(2) . . . . ?
C22 N11 C24 N10 2(2) . . . . ?
C23 N10 C24 N11 -4(3) . . . . ?
C24 N10 C23 C22 3(2) . . . . ?
C24 N11 C22 C21 -177(2) . . . . ?
C24 N11 C22 C23 -0.6(18) . . . . ?
C25 C26 C27 C28 -49.0(18) . . . . ?
C26 C27 C28 N14 -30(3) . . . . ?
C26 C27 C28 C29 158.3(19) . . . . ?
C27 C28 C29 N13 173(2) . . . . ?
C28 N14 C30 N13 7(3) . . . . ?
C29 N13 C30 N14 -8(3) . . . . ?
C30 N13 C29 C28 5(3) . . . . ?
C30 N14 C28 C27 -178(2) . . . . ?
C30 N14 C28 C29 -5(3) . . . . ?
C31 C32 C33 C34 -46.5(16) . . . . ?
C32 C33 C34 N17 -25(2) . . . . ?
C32 C33 C34 C35 153.7(16) . . . . ?
C33 C34 C35 N16 179.3(16) . . . . ?
C34 N17 C36 N16 -1.7(18) . . . . ?
C35 N16 C36 N17 1(2) . . . . ?
C36 N16 C35 C34 1(2) . . . . ?
C36 N17 C34 C33 -178.9(15) . . . . ?
C36 N17 C34 C35 2.0(18) . . . . ?
C37 C38 C39 C40 -44.7(19) . . . . ?
C38 C39 C40 N20 -41(2) . . . . ?
C38 C39 C40 C41 140.9(15) . . . . ?
C39 C40 C41 N19 176.5(13) . . . . ?
C40 N20 C42 N19 0.1(15) . . . . ?
C41 N19 C42 N20 -1.2(16) . . . . ?
C42 N19 C41 C40 1.9(15) . . . . ?
C42 N20 C40 C39 -177.4(12) . . . . ?
C42 N20 C40 C41 1.1(14) . . . . ?
C43 C44 C45 C46 -46.8(15) . . . . ?
C44 C45 C46 N23 -30.9(18) . . . . ?
C44 C45 C46 C47 151.0(13) . . . . ?
C45 C46 C47 N22 178.7(13) . . . . ?
C46 N23 C48 N22 1.4(16) . . . . ?
C47 N22 C48 N23 -1.3(19) . . . . ?
C48 N22 C47 C46 0.6(18) . . . . ?
C48 N23 C46 C45 -179.4(13) . . . . ?
C48 N23 C46 C47 -1.0(15) . . . . ?
C49 C50 C51 C52 -49.5(13) . . . . ?
C50 C51 C52 N26 -29.9(17) . . . . ?
C50 C51 C52 C53 153.6(14) . . . . ?
C51 C52 C53 N25 176.3(14) . . . . ?
C52 N26 C54 N25 7.2(18) . . . . ?
C53 N25 C54 N26 -8(2) . . . . ?
C54 N25 C53 C52 5(2) . . . . ?
C54 N26 C52 C51 179.0(13) . . . . ?
C54 N26 C52 C53 -4.0(17) . . . . ?
C55 C56 C57 C58 -47.3(15) . . . . ?
C56 C57 C58 N29 -35.3(18) . . . . ?
C56 C57 C58 C59 147.1(13) . . . . ?
C57 C58 C59 N28 177.1(12) . . . . ?
C58 N29 C60 N28 0.8(14) . . . . ?
C59 N28 C60 N29 -1.4(16) . . . . ?
C60 N28 C59 C58 1.4(16) . . . . ?
C60 N29 C58 C57 -178.0(11) . . . . ?
C60 N29 C58 C59 0.0(14) . . . . ?
C61 C62 C63 C64 -45.2(13) . . . . ?
C62 C63 C64 N32 92.1(13) . . . . ?
C62 C63 C64 C65 -86.5(15) . . . . ?
C63 C64 C65 N31 179.5(12) . . . . ?
C64 N32 C66 N31 2.6(16) . . . . ?
C65 N31 C66 N32 -2.1(16) . . . . ?
C66 N31 C65 C64 0.8(15) . . . . ?
C66 N32 C64 C63 179.0(11) . . . . ?
C66 N32 C64 C65 -2.1(14) . . . . ?
C67 C68 C69 C70 -53.4(18) . . . . ?
C68 C69 C70 N35 100.7(19) . . . . ?
C68 C69 C70 C71 -72(3) . . . . ?
C69 C70 C71 N34 175(2) . . . . ?
C70 N35 C72 N34 7(2) . . . . ?
C71 N34 C72 N35 -6(2) . . . . ?
C72 N34 C71 C70 2(2) . . . . ?
C72 N35 C70 C69 179(2) . . . . ?
C72 N35 C70 C71 -6(2) . . . . ?
C73 C74 C75 C76 -60(2) . . . . ?
C74 C75 C76 N38 -82(2) . . . . ?
C74 C75 C76 C77 92(3) . . . . ?
C75 C76 C77 N37 -172.6(19) . . . . ?
C76 N38 C78 N37 1(3) . . . . ?
C77 N37 C78 N38 0(2) . . . . ?
C78 N37 C77 C76 -2(2) . . . . ?
C78 N38 C76 C75 173.1(18) . . . . ?
C78 N38 C76 C77 -2(2) . . . . ?
C79 C80 C81 C82 -59.1(13) . . . . ?
C80 C81 C82 N41 -81.4(14) . . . . ?
C80 C81 C82 C83 90.5(17) . . . . ?
C81 C82 C83 N40 -177.2(13) . . . . ?
C82 N41 C84 N40 -3(2) . . . . ?
C83 N40 C84 N41 1(2) . . . . ?
C84 N40 C83 C82 2(2) . . . . ?
C84 N41 C82 C81 178.4(14) . . . . ?
C84 N41 C82 C83 4.9(18) . . . . ?
C85 C86 C87 C88 173(2) . . . . ?
C86 C87 C88 N44 -83(3) . . . . ?
C86 C87 C88 C89 72(3) . . . . ?
C87 C88 C89 N43 -156(3) . . . . ?
C88 N44 C90 N43 -13(3) . . . . ?
C89 N43 C90 N44 13(3) . . . . ?
C90 N43 C89 C88 -10(3) . . . . ?
C90 N44 C88 C87 165(3) . . . . ?
C90 N44 C88 C89 6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.939(11)
2 0.061(11)
# start Validation Reply Form
_vrf_PLAT910_ndi15_sq            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note 
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ndbr15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015728'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H160 Br N42 Nd15 O60, 6(O), 3(Br), 11(Cl O4)'
_chemical_formula_sum            'C84 H160 Br4 Cl11 N42 Nd15 O110'
_chemical_formula_weight         6391.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.6802(13)
_cell_length_b                   31.9692(18)
_cell_length_c                   19.1153(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.950(3)
_cell_angle_gamma                90
_cell_volume                     10919.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0932 after correction.
The Ratio of minimum to maximum transmission is 0.7473.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6130
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            182775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                45311
_reflns_number_total             50179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.069(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2694
_refine_ls_number_reflns         50179
_refine_ls_number_restraints     2343
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+25.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.931(13)
 0.069(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{Cl4, Br4}
4. Restrained distances
 Cl1-O31 = Cl1-O32 = Cl1-O34 = Cl1-O33
 1.5 with sigma of 0.02
 Nd6-O24 = Nd5-O4W
 2.4 with sigma of 0.02
 C76-C75 = C75-C74 = N39-C74 = C74-C73
 1.5 with sigma of 0.02
 Cl4-O43 = Cl4-O44 = Cl4-O46 = Cl4-O45
 1.5 with sigma of 0.02
 Cl7B-O58B = Cl7B-O57B = Cl7B-O56B = Cl7B-O55B
 1.5 with sigma of 0.02
 Cl2-O37 = Cl2-O35 = Cl2-O38 = Cl2-O36
 1.5 with sigma of 0.02
 Cl13-O81 = Cl13-O82 = Cl13-O79 = Cl13-O80
 1.5 with sigma of 0.02
 Cl3-O41 = Cl3-O42 = Cl3-O40 = Cl3-O39
 1.5 with sigma of 0.02
 N43-C90 = N43-C89 = C88-C89 = N44-C88 = N44-C90
 1.37 with sigma of 0.02
 N40-C83 = N40-C84 = N41-C84 = N41-C82 = C83-C82
 1.37 with sigma of 0.02
 C64-C65 = N31-C65 = N31-C66 = N32-C66 = N32-C64
 1.37 with sigma of 0.02
 Cl9B-O64B = Cl9B-O66B = Cl9B-O63B = Cl9B-O65B
 1.5 with sigma of 0.02
 Cl5-O47 = Cl5-O48 = Cl5-O49 = Cl5-O50
 1.5 with sigma of 0.02
 Cl11-O71 = Cl11-O73 = Cl11-O74 = Cl11-O72
 1.5 with sigma of 0.02
 Cl8A-O61A = Cl8A-O59A = Cl8A-O60A = Cl8A-O62A
 1.5 with sigma of 0.02
 Cl7A-O57A = Cl7A-O58A = Cl7A-O56A = Cl7A-O55A
 1.5 with sigma of 0.02
 Cl9A-O65A = Cl9A-O64A = Cl9A-O66A = Cl9A-O63A
 1.5 with sigma of 0.02
 Cl6-O54 = Cl6-O51 = Cl6-O53 = Cl6-O52
 1.5 with sigma of 0.02
 C71-C70 = N34-C72 = N34-C71 = N35-C72 = N35-C70
 1.37 with sigma of 0.02
 C70-C69 = C69-C68
 1.5 with sigma of 0.02
 N37-C78 = N37-C77 = C77-C76 = N38-C76 = N38-C78
 1.37 with sigma of 0.02
 Cl10-O68 = Cl10-O67 = Cl10-O69 = Cl10-O70
 1.5 with sigma of 0.02
 Cl12-O77 = Cl12-O78 = Cl12-O76 = Cl12-O75
 1.5 with sigma of 0.02
 Cl8B-O61B = Cl8B-O60B = Cl8B-O62B = Cl8B-O59B
 1.5 with sigma of 0.02
 N36-C68
 1.5 with sigma of 0.02
 O24-C67 = O23-C67
 1.26 with sigma of 0.02
 C87-C88
 1.5 with sigma of 0.02
 O4W-O5W
 2.3 with sigma of 0.04
 O9W-O8W
 2.3 with sigma of 0.04
 O57B-O56B = O55B-O58B
 2.45 with sigma of 0.04
 O57B-O58B = O55B-O56B
 2.45 with sigma of 0.04
 O58B-O55B = O56B-O57B
 2.45 with sigma of 0.04
 O55B-O57B = O58B-O56B
 2.45 with sigma of 0.04
 N44-C89 = N43-C88
 2.2 with sigma of 0.04
 N43-N44 = C90-C89
 2.2 with sigma of 0.04
 N41-C83 = N40-C82
 2.2 with sigma of 0.04
 N40-N41 = C84-C83
 2.2 with sigma of 0.04
 N32-N31 = C65-C66
 2.2 with sigma of 0.04
 N31-C64 = N32-C65
 2.2 with sigma of 0.04
 O64A-O65A = O66A-O63A
 2.45 with sigma of 0.04
 O64A-O63A = O66A-O65A
 2.45 with sigma of 0.04
 O66A-O64A = O65A-O64B
 2.45 with sigma of 0.04
 N34-C70 = N35-C71
 2.2 with sigma of 0.04
 N34-N35 = C71-C72
 2.2 with sigma of 0.04
 N38-N37 = C77-C78
 2.2 with sigma of 0.04
 N38-C77 = N37-C76
 2.2 with sigma of 0.04
 O62B-O61B = O59B-O60B
 2.45 with sigma of 0.04
 O62B-O60B = O59B-O61B
 2.45 with sigma of 0.04
 O61B-O62B = O60B-O59B
 2.45 with sigma of 0.04
 O5W-O4W
 2.35 with sigma of 0.04
 O17W-O57B
 3.2 with sigma of 0.04
 Br5A-H45B
 2.3 with sigma of 0.04
 O68-O15W
 3.2 with sigma of 0.04
 O15W-O68
 3.4 with sigma of 0.04
 C16-C18 = N7-N8
 2.2 with sigma of 0.04
 Nd15-H14A \\sim Nd15-H14B
 with sigma of 0.02
 Nd6-H5WA \\sim Nd6-H5WB
 with sigma of 0.02
 Nd5-H4WA \\sim Nd5-H4WB
 with sigma of 0.02
 Nd6-H6WA \\sim Nd6-H6WB
 with sigma of 0.02
 Nd8-H8WA \\sim Nd8-H8WB
 with sigma of 0.02
 Nd9-H9WA \\sim Nd9-H9WB
 with sigma of 0.02
 Cl4-O43 \\sim Cl4-O44 \\sim Cl4-O46 \\sim Cl4-O45
 with sigma of 0.02
 Cl1-O31 \\sim Cl1-O32 \\sim Cl1-O34 \\sim Cl1-O33
 with sigma of 0.02
 O31-O34 \\sim O32-O33 \\sim O31-O33 \\sim O32-O34 \\sim O31-O32 \\sim O34-O33
 with sigma of 0.04
 Cl2-O37 \\sim Cl2-O35 \\sim Cl2-O38 \\sim Cl2-O36
 with sigma of 0.02
 O37-O38 \\sim O35-O36 \\sim O37-O36 \\sim O35-O38 \\sim O37-O35 \\sim O38-O36
 with sigma of 0.04
 Cl13-O81 \\sim Cl13-O82 \\sim Cl13-O79 \\sim Cl13-O80
 with sigma of 0.02
 O81-O79 \\sim O82-O80 \\sim O81-O80 \\sim O82-O79 \\sim O81-O82 \\sim O79-O80
 with sigma of 0.04
 O41-O40 \\sim O42-O39 \\sim O41-O39 \\sim O42-O40 \\sim O41-O42 \\sim O40-O39
 with sigma of 0.04
 Cl3-O41 \\sim Cl3-O42 \\sim Cl3-O40 \\sim Cl3-O39
 with sigma of 0.02
 Cl9B-O64B \\sim Cl9B-O66B \\sim Cl9B-O63B \\sim Cl9B-O65B
 with sigma of 0.02
 O64B-O63B \\sim O66B-O65B \\sim O64B-O65B \\sim O66B-O63B \\sim O64B-O66B
\\sim O63B-O65B
 with sigma of 0.04
 Cl5-O47 \\sim Cl5-O48 \\sim Cl5-O49 \\sim Cl5-O50
 with sigma of 0.02
 O47-O49 \\sim O48-O50 \\sim O47-O50 \\sim O48-O49 \\sim O47-O48 \\sim O49-O50
 with sigma of 0.04
 Cl11-O71 \\sim Cl11-O73 \\sim Cl11-O74 \\sim Cl11-O72
 with sigma of 0.02
 O71-O74 \\sim O73-O72 \\sim O71-O72 \\sim O73-O74 \\sim O71-O73 \\sim O74-O72
 with sigma of 0.04
 Cl8A-O61A \\sim Cl8A-O59A \\sim Cl8A-O60A \\sim Cl8A-O62A
 with sigma of 0.02
 O61A-O60A \\sim O59A-O62A \\sim O61A-O62A \\sim O59A-O60A \\sim O61A-O59A
\\sim O60A-O62A
 with sigma of 0.04
 Cl7A-O57A \\sim Cl7A-O58A \\sim Cl7A-O56A \\sim Cl7A-O55A
 with sigma of 0.02
 O57A-O56A \\sim O58A-O55A \\sim O57A-O55A \\sim O58A-O56A \\sim O57A-O58A
\\sim O56A-O55A
 with sigma of 0.04
 O43-O46 \\sim O44-O45 \\sim O43-O45 \\sim O44-O46 \\sim O43-O44 \\sim O46-O45
 with sigma of 0.04
 O54-O53 \\sim O51-O52 \\sim O54-O52 \\sim O51-O53 \\sim O54-O51 \\sim O53-O52
 with sigma of 0.04
 Cl6-O54 \\sim Cl6-O51 \\sim Cl6-O53 \\sim Cl6-O52
 with sigma of 0.02
 Cl10-O68 \\sim Cl10-O67 \\sim Cl10-O69 \\sim Cl10-O70
 with sigma of 0.02
 O68-O69 \\sim O67-O70 \\sim O68-O70 \\sim O67-O69 \\sim O68-O67 \\sim O69-O70
 with sigma of 0.04
 O77-O76 \\sim O78-O75 \\sim O77-O75 \\sim O78-O76 \\sim O77-O78 \\sim O76-O75
 with sigma of 0.04
 Cl12-O77 \\sim Cl12-O78 \\sim Cl12-O76 \\sim Cl12-O75
 with sigma of 0.02
5. Restrained planarity
 N44, N43, C88, C89, C90
 with sigma of 0.1
 N34, N35, C70, C71, C72
 with sigma of 0.1
6. Uiso/Uaniso restraints and constraints
O25 \\sim O9W \\sim N39 \\sim N37 \\sim N38 \\sim C73 \\sim C74 \\sim C75 \\sim
C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O25 \\sim O9W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl4 \\sim O43 \\sim O44 \\sim O46 \\sim O45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl7B \\sim O56B \\sim O58B \\sim O57B \\sim O55B: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3A
Cl1 \\sim O31 \\sim O32 \\sim O34 \\sim O33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O37 \\sim O35 \\sim O38 \\sim O36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl13 \\sim O81 \\sim O82 \\sim O79 \\sim O80: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O41 \\sim O42 \\sim O40 \\sim O39: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N44 \\sim N43 \\sim C88 \\sim C89 \\sim C90: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N41 \\sim N40 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N31 \\sim N32 \\sim C66 \\sim C64 \\sim C65: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl9B \\sim O64B \\sim O66B \\sim O63B \\sim O65B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O47 \\sim O48 \\sim O49 \\sim O50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl11 \\sim O72 \\sim O71 \\sim O73 \\sim O74: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl7A \\sim O57A \\sim O58A \\sim O56A \\sim O55A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl8B \\sim O62B \\sim O60B \\sim O61B \\sim O59B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cl9A \\sim O66A \\sim O65A \\sim O64A \\sim O63A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Cl6 \\sim O54 \\sim O51 \\sim O53 \\sim O52: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O23 \\sim O24 \\sim N36 \\sim N34 \\sim N35 \\sim C67 \\sim C68 \\sim C69 \\sim
C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl10 \\sim O68 \\sim O67 \\sim O69 \\sim O70: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
Cl8A \\sim O61A \\sim O59A \\sim O60A \\sim O62A: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3A
Cl12 \\sim O77 \\sim O78 \\sim O76 \\sim O75: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N5 \\sim N4 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N20 \\sim N19 \\sim C41 \\sim C42 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O22 \\sim O21 \\sim C61 \\sim C62 \\sim N33 \\sim C63 \\sim C64 \\sim C65 \\sim
N31 \\sim C66 \\sim N32: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O29 \\sim O30 \\sim C85 \\sim C86 \\sim N45 \\sim C87 \\sim C88 \\sim N44 \\sim
C90 \\sim N43 \\sim C89: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O1 \\sim O2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim N1 \\sim C6
\\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O23) \\sim Ueq, Uanis(O9W) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(N25)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O36) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(N32) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(N31)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O65A) \\sim Ueq,
Uanis(O64A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9W) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O24) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(N40)
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O10W) \\sim Ueq, Uanis(N39) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(N36) \\sim Ueq, Uanis(C67)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O45) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O43) \\sim Ueq, Uanis(O44)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Br4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O58B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O37) \\sim Ueq,
Uanis(O35) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O81) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(O82) \\sim Ueq, Uanis(O79)
\\sim Ueq, Uanis(O80) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(Cl3) \\sim Ueq,
Uanis(O42) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(O39) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O47) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O49)
\\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O63B) \\sim Ueq, Uanis(Cl9B) \\sim Ueq,
Uanis(O64B) \\sim Ueq, Uanis(O66B) \\sim Ueq, Uanis(O65B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O72) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O71) \\sim Ueq, Uanis(O73)
\\sim Ueq, Uanis(O74) \\sim Ueq, Uanis(O62A) \\sim Ueq, Uanis(Cl8A) \\sim Ueq,
Uanis(O61A) \\sim Ueq, Uanis(O59A) \\sim Ueq, Uanis(O60A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O58A) \\sim Ueq, Uanis(Cl7A) \\sim Ueq, Uanis(O57A) \\sim Ueq,
Uanis(O56A) \\sim Ueq, Uanis(O55A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O23) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O37)
\\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(N45) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O23) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O37) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O59B) \\sim Ueq, Uanis(Cl8B) \\sim Ueq, Uanis(O62B) \\sim Ueq,
Uanis(O60B) \\sim Ueq, Uanis(O61B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O53) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(O51)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O12W) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O69) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O67)
\\sim Ueq, Uanis(O70) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl12) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(O78) \\sim Ueq, Uanis(O76)
\\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(Br2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N45) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(O71) \\sim Ueq, Uanis(Cl7A)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(N45) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(N44) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(N43) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O5W) = Uanis(O24)
Uanis(O25) = Uanis(O8W)
Uanis(O23) = Uanis(O4W)
Uanis(O9W) = Uanis(O26)
Uanis(Cl4) = Uanis(Br4)
7. Rigid body (RIGU) restrains
 Cl4, O43, O44, O46, O45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O31, O32, O34, O33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O37, O35, O38, O36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, O81, O82, O79, O80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O41, O42, O40, O39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl9B, O64B, O66B, O63B, O65B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O47, O48, O49, O50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O72, O71, O73, O74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl8A, O61A, O59A, O60A, O62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7A, O57A, O58A, O56A, O55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O54, O51, O53, O52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O68, O67, O69, O70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O77, O78, O76, O75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Fixed Sof: O23(0.5) O4W(0.5) H4WA(0.5) H4WB(0.5) O25(0.5) O24(0.5) O5W(0.5)
 H5WA(0.5) H5WB(0.5) O9W(0.5) H9WA(0.5) H9WB(0.5) O26(0.5) O8W(0.5) H8WA(0.5)
 H8WB(0.5) N36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) N34(0.5) H34(0.5) N35(0.5)
 N39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) N37(0.5) H37(0.5) N38(0.5) C67(0.5)
 C68(0.5) H68(0.5) C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) C71(0.5) H71(0.5)
 C73(0.5) C72(0.5) H72(0.5) C74(0.5) H74(0.5) C75(0.5) H75A(0.5) H75B(0.5)
 C76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5) Br5A(0.5) Br5B(0.5) Br4(0.5)
 Cl4(0.5) O43(0.5) O44(0.5) O46(0.5) O45(0.5) Br2(0.5) Cl12(0.5) O77(0.5)
 O78(0.5) O76(0.5) O75(0.5) Cl9B(0.5) O64B(0.5) O66B(0.5) O63B(0.5) O65B(0.5)
 Cl9A(0.5) O66A(0.5) O65A(0.5) O64A(0.5) O63A(0.5) Cl3(0.75) O41(0.75)
 O42(0.75) O40(0.75) O39(0.75) Cl7A(0.5) Cl7B(0.5) O57A(0.5) O58A(0.5)
 O56A(0.5) O55A(0.5) O56B(0.5) O58B(0.5) O57B(0.5) O55B(0.5) Cl6(0.75)
 O54(0.75) O51(0.75) O53(0.75) O52(0.75) Cl8A(0.5) Cl8B(0.5) O61A(0.5)
 O59A(0.5) O62B(0.5) O60A(0.5) O60B(0.5) O62A(0.5) O61B(0.5) O59B(0.5)
 Cl10(0.5) O68(0.5) O67(0.5) O69(0.5) O70(0.5)
9.a Riding coordinates:
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O7W(H7WA,H7WB), O9W(H9WA,H9WB), O14W(H14A,
 H14B), O8W(H8WA,H8WB), O6W(H6WA,H6WB), N39(H39A,H39B,H39C)
9.b Rotating group:
 O2W(H2WA,H2WB), O12W(H12A,H12B), O13W(H13A,H13B), O1W(H1WA,H1WB), O3W(H3WA,
 H3WB), O10W(H10A,H10B), O11W(H11A,H11B)
9.c Ternary CH refined with riding coordinates:
 O2Q(H2Q), O18Q(H18Q), O1Q(H1Q), O15Q(H15Q), O14Q(H14Q), O20Q(H20Q),
 O10Q(H10Q), O19Q(H19Q), O13Q(H13Q), O9Q(H9Q), O12Q(H12Q), O7Q(H7Q), O8Q(H8Q),
 O11Q(H11Q), O6Q(H6Q), O4Q(H4Q), O16Q(H16Q), O5Q(H5Q), O3Q(H3Q), O17Q(H17Q),
 C44(H44), C80(H80), C32(H32), C20(H20), C14(H14), C62(H62), C68(H68), C26(H26),
  C74(H74), C86(H86), C38(H38), C50(H50), C56(H56), C8(H8), C2(H2)
9.d Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N15(H15A,H15B), N6(H6A,H6B), N21(H21A,H21B), N9(H9A,H9B),
 N12(H12C,H12D), N18(H18A,H18B), N30(H30A,H30B), N24(H24A,H24B), N27(H27A,H27B),
  C33(H33D,H33E), C3(H3C,H3D), C63(H63A,H63B), C27(H27C,H27D), C9(H9C,H9D),
 C69(H69A,H69B), C75(H75A,H75B), C21(H21C,H21D), C81(H81A,H81B), C45(H45D,H45E),
  C57(H57A,H57B), C39(H39D,H39E), C87(H87A,H87B), C15(H15C,H15D), C51(H51A,H51B)
9.e Aromatic/amide H refined with riding coordinates:
 N10(H10), N31(H31), N34(H34), N19(H19), N25(H25), N28(H28), N1(H1), N4(H4),
 N7(H7), N13(H13), N37(H37), N16(H16), N40(H40), N22(H22), N43(H43), C48(H48),
 C47(H47), C83(H83), C6(H6), C24(H24), C5(H5), C66(H66), C11(H11), C36(H36),
 C71(H71), C23(H23), C72(H72), C17(H17), C59(H59), C41(H41), C42(H42), C77(H77),
  C12(H12), C18(H18), C89(H89), C78(H78), C84(H84), C53(H53), C54(H54),
 C60(H60), C29(H29), C30(H30), C35(H35), C90(H90), C65(H65)
9.f Idealised Me refined as rotating group:
 N36(H36A,H36B,H36C), N45(H45A,H45B,H45C), N33(H33A,H33B,H33C), N42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd13 Nd 0.85883(3) 0.98382(2) 0.29793(3) 0.02108(11) Uani 1 1 d . . . . .
Nd15 Nd 1.06354(3) 1.00583(2) 0.32541(3) 0.02558(12) Uani 1 1 d D . . . .
Nd10 Nd 0.69474(3) 0.98926(2) 0.38627(3) 0.02078(11) Uani 1 1 d . . . . .
Nd12 Nd 0.83912(3) 0.90358(2) 0.45146(3) 0.02544(12) Uani 1 1 d . . . . .
Nd4 Nd 0.78150(3) 1.17594(2) 0.33025(3) 0.02585(13) Uani 1 1 d . . . . .
Nd1 Nd 0.91357(3) 1.09899(2) 0.26454(3) 0.02427(12) Uani 1 1 d . . . . .
Nd14 Nd 0.91923(4) 1.01760(2) 0.12258(3) 0.02795(13) Uani 1 1 d . . . . .
Nd11 Nd 0.70797(3) 0.90160(2) 0.24164(3) 0.02471(12) Uani 1 1 d . . . . .
Nd7 Nd 0.64554(3) 1.10711(2) 0.40539(3) 0.02399(12) Uani 1 1 d . . . . .
Nd8 Nd 0.49140(3) 1.01658(2) 0.35389(3) 0.02550(12) Uani 1 1 d D . . . .
Nd3 Nd 0.99819(4) 1.20064(2) 0.35430(4) 0.03258(14) Uani 1 1 d . . . . .
Nd2 Nd 0.83469(4) 1.20520(2) 0.16010(4) 0.03455(15) Uani 1 1 d . . . . .
Nd9 Nd 0.63221(4) 1.03313(2) 0.55580(3) 0.02857(13) Uani 1 1 d D . . . .
Nd5 Nd 0.56527(4) 1.20541(2) 0.30123(4) 0.03878(16) Uani 1 1 d D . . . .
Nd6 Nd 0.72972(4) 1.21677(2) 0.49417(4) 0.03477(15) Uani 1 1 d D . . . .
Br1 Br 0.77940(6) 1.07087(3) 0.33807(6) 0.0243(2) Uani 1 1 d . . . . .
O2Q O 0.9080(5) 1.1475(2) 0.3650(5) 0.0284(17) Uani 1 1 d . . . . .
H2Q H 0.922003 1.133676 0.414029 0.034 Uiso 1 1 calc R U . . .
O14 O 0.9729(4) 0.9051(3) 0.4524(5) 0.0345(19) Uani 1 1 d . . . . .
O15 O 0.7523(4) 0.9507(3) 0.5041(4) 0.0252(16) Uani 1 1 d . . . . .
O23 O 0.5496(14) 1.2684(7) 0.3719(13) 0.040(4) Uani 0.5 1 d D U P A 1
O4W O 0.5357(13) 1.2596(7) 0.3779(13) 0.040(4) Uani 0.5 1 d D U P A 2
H4WA H 0.534028 1.287960 0.353717 0.060 Uiso 0.5 1 d DR U P A 2
H4WB H 0.483728 1.250500 0.371547 0.060 Uiso 0.5 1 d DR U P A 2
O2W O 1.0878(7) 1.2611(4) 0.4180(7) 0.060(3) Uani 1 1 d . . . . .
H2WA H 1.094043 1.279138 0.384533 0.089 Uiso 1 1 d R U . . .
H2WB H 1.133996 1.251296 0.438541 0.089 Uiso 1 1 d R U . . .
O13 O 0.9833(5) 0.9563(2) 0.3779(5) 0.0290(17) Uani 1 1 d . . . . .
O29 O 1.0332(6) 0.9834(4) 0.1172(5) 0.049(2) Uani 1 1 d . U . . .
O25 O 0.4370(15) 0.9960(8) 0.4562(14) 0.039(4) Uani 0.5 1 d . U P B -1
O27 O 0.7226(7) 0.8314(3) 0.2947(6) 0.048(3) Uani 1 1 d . . . . .
O18Q O 0.9530(4) 1.0389(2) 0.3464(4) 0.0243(15) Uani 1 1 d . . . . .
H18Q H 0.959503 1.045749 0.398899 0.029 Uiso 1 1 calc R U . . .
O9 O 0.7973(5) 0.9413(2) 0.1844(4) 0.0265(16) Uani 1 1 d . . . . .
O6 O 0.4281(6) 1.0838(3) 0.3075(5) 0.040(2) Uani 1 1 d . . . . .
O12 O 1.1265(6) 1.0735(3) 0.3695(6) 0.047(2) Uani 1 1 d . . . . .
O24 O 0.6314(13) 1.2677(8) 0.4851(15) 0.040(4) Uani 0.5 1 d D U P A 1
O5W O 0.6394(13) 1.2750(8) 0.4728(15) 0.040(4) Uani 0.5 1 d D . P A 2
H5WA H 0.664957 1.301990 0.488514 0.060 Uiso 0.5 1 d DR U P A 2
H5WB H 0.603387 1.272330 0.501834 0.060 Uiso 0.5 1 d DR U P A 2
O19 O 0.8403(5) 1.2195(2) 0.4410(5) 0.0311(18) Uani 1 1 d . . . . .
O30 O 1.1135(6) 0.9769(4) 0.2290(6) 0.052(3) Uani 1 1 d . U . . .
O1Q O 0.8033(5) 1.1431(2) 0.2206(4) 0.0292(17) Uani 1 1 d . . . . .
H1Q H 0.758713 1.127649 0.189660 0.035 Uiso 1 1 calc R U . . .
O2 O 0.8747(7) 1.1593(3) 0.0726(5) 0.046(2) Uani 1 1 d . U . . .
O5 O 0.5197(5) 1.1312(3) 0.3240(5) 0.0314(18) Uani 1 1 d . . . . .
O11 O 1.0380(5) 1.1248(3) 0.3422(5) 0.0334(19) Uani 1 1 d . . . . .
O12W O 0.9306(8) 0.8422(4) 0.5238(11) 0.079(4) Uani 1 1 d . U . . .
H12A H 0.911793 0.816012 0.508289 0.119 Uiso 1 1 d R U . . .
H12B H 0.932469 0.841948 0.572644 0.119 Uiso 1 1 d R U . . .
O7 O 0.5683(5) 0.9628(3) 0.3063(5) 0.0283(17) Uani 1 1 d . . . . .
O18 O 0.6884(7) 1.1757(3) 0.5879(5) 0.047(3) Uani 1 1 d . . . . .
O15Q O 0.7119(4) 0.9142(2) 0.3703(4) 0.0264(16) Uani 1 1 d . . . . .
H15Q H 0.674240 0.896909 0.385261 0.032 Uiso 1 1 calc R U . . .
O17 O 0.6658(5) 1.1112(3) 0.5419(5) 0.0346(19) Uani 1 1 d . . . . .
O21 O 0.9343(6) 1.2546(3) 0.1613(6) 0.047(2) Uani 1 1 d . U . . .
O10 O 0.8456(5) 0.9515(3) 0.0929(4) 0.0330(19) Uani 1 1 d . . . . .
O14Q O 0.8310(4) 0.9773(2) 0.4134(4) 0.0226(15) Uani 1 1 d . . . . .
H14Q H 0.861664 0.996362 0.452114 0.027 Uiso 1 1 calc R U . . .
O13W O 0.9159(8) 0.9818(5) -0.0061(7) 0.070(4) Uani 1 1 d . . . . .
H13A H 0.960859 0.971583 -0.004405 0.106 Uiso 1 1 d R U . . .
H13B H 0.907649 1.001029 -0.041402 0.106 Uiso 1 1 d R U . . .
O20Q O 1.0049(5) 1.0546(3) 0.2260(5) 0.0311(18) Uani 1 1 d . . . . .
H20Q H 1.042664 1.071670 0.210727 0.037 Uiso 1 1 calc R U . . .
O3 O 0.7232(5) 1.2146(3) 0.2131(5) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.5759(5) 0.9040(3) 0.2440(5) 0.0346(19) Uani 1 1 d . . . . .
O20 O 0.9560(6) 1.2403(3) 0.4470(5) 0.037(2) Uani 1 1 d . . . . .
O1 O 0.8937(5) 1.0970(3) 0.1263(4) 0.0284(16) Uani 1 1 d . U . . .
O10Q O 0.7108(4) 1.0459(2) 0.4746(4) 0.0226(15) Uani 1 1 d . . . . .
H10Q H 0.764341 1.051554 0.501645 0.027 Uiso 1 1 calc R U . . .
O19Q O 0.9540(5) 0.9755(2) 0.2343(4) 0.0265(16) Uani 1 1 d . . . . .
H19Q H 0.962098 0.945431 0.224043 0.032 Uiso 1 1 calc R U . . .
O13Q O 0.7211(4) 0.9760(2) 0.2717(4) 0.0234(15) Uani 1 1 d . . . . .
H13Q H 0.691960 0.994316 0.230997 0.028 Uiso 1 1 calc R U . . .
O9Q O 0.6038(4) 1.0450(2) 0.3317(4) 0.0233(15) Uani 1 1 d . . . . .
H9Q H 0.598090 1.049616 0.278606 0.028 Uiso 1 1 calc R U . . .
O12Q O 0.5950(5) 0.9865(2) 0.4487(4) 0.0257(16) Uani 1 1 d . . . . .
H12Q H 0.584437 0.957388 0.461878 0.031 Uiso 1 1 calc R U . . .
O16 O 0.6984(5) 0.9651(3) 0.5905(5) 0.035(2) Uani 1 1 d . . . . .
O1W O 0.8232(9) 1.2393(4) 0.0325(8) 0.078(4) Uani 1 1 d . . . . .
H1WA H 0.865983 1.251708 0.034093 0.117 Uiso 1 1 d R U . . .
H1WB H 0.790481 1.260074 0.023620 0.117 Uiso 1 1 d R U . . .
O7Q O 0.6937(6) 1.2275(3) 0.3601(5) 0.038(2) Uani 1 1 d . . . . .
H7Q H 0.703365 1.256745 0.346696 0.046 Uiso 1 1 calc R U . . .
O3W O 0.4802(8) 1.2636(4) 0.2252(8) 0.077(4) Uani 1 1 d . . . . .
H3WA H 0.449583 1.282049 0.241356 0.115 Uiso 1 1 d R U . . .
H3WB H 0.472935 1.270610 0.176237 0.115 Uiso 1 1 d R U . . .
O22 O 1.0241(7) 1.2523(3) 0.2679(6) 0.050(3) Uani 1 1 d . U . . .
O28 O 0.8028(8) 0.8330(3) 0.4086(6) 0.056(3) Uani 1 1 d . . . . .
O4 O 0.6088(7) 1.2380(5) 0.2028(8) 0.077(5) Uani 1 1 d . . . . .
O7W O 0.3485(10) 1.0142(7) 0.3191(11) 0.107(6) Uani 1 1 d . . . . .
H7WA H 0.322934 0.988583 0.301636 0.161 Uiso 1 1 d R U . . .
H7WB H 0.317884 1.033883 0.287316 0.161 Uiso 1 1 d R U . . .
O9W O 0.4966(12) 1.0180(8) 0.5522(12) 0.042(3) Uani 0.5 1 d D U P B 1
H9WA H 0.495983 0.999114 0.591245 0.063 Uiso 0.5 1 d DR U P B 1
H9WB H 0.459334 1.037743 0.546115 0.063 Uiso 0.5 1 d DR U P B 1
O26 O 0.5214(12) 1.0037(8) 0.5664(13) 0.042(3) Uani 0.5 1 d . . P B -1
O10W O 0.6274(10) 1.0002(6) 0.6785(9) 0.094(5) Uani 1 1 d . U . . .
H10A H 0.669104 0.981005 0.699610 0.142 Uiso 1 1 d R U . . .
H10B H 0.635949 1.020755 0.718942 0.142 Uiso 1 1 d R U . . .
O8Q O 0.6136(5) 1.1794(3) 0.4279(5) 0.0338(19) Uani 1 1 d . . . . .
H8Q H 0.574895 1.180621 0.454622 0.041 Uiso 1 1 calc R U . . .
O59 O 0.5504(13) 0.8175(7) 0.2791(13) 0.122(7) Uiso 1 1 d . . . . .
O14W O 1.2091(7) 1.0068(4) 0.3511(9) 0.070(4) Uani 1 1 d . . . . .
H14A H 1.240039 0.984498 0.382362 0.105 Uiso 1 1 d DR U . . .
H14B H 1.240489 1.029738 0.366412 0.105 Uiso 1 1 d DR U . . .
O11W O 0.6174(8) 0.8447(4) 0.1644(8) 0.070(4) Uani 1 1 d . . . . .
H11A H 0.643534 0.825541 0.150201 0.104 Uiso 1 1 d R U . . .
H11B H 0.595811 0.831326 0.192616 0.104 Uiso 1 1 d R U . . .
O8W O 0.4215(15) 1.0073(8) 0.4384(13) 0.039(4) Uani 0.5 1 d D . P B 1
H8WA H 0.385856 1.027567 0.437097 0.058 Uiso 0.5 1 d DR U P B 1
H8WB H 0.399756 0.982127 0.433707 0.058 Uiso 0.5 1 d DR U P B 1
O11Q O 0.5510(5) 1.0683(2) 0.4468(5) 0.0300(18) Uani 1 1 d . . . . .
H11Q H 0.513782 1.087292 0.458965 0.036 Uiso 1 1 calc R U . . .
O6W O 0.7395(9) 1.2566(4) 0.6183(7) 0.071(4) Uani 1 1 d . . . . .
H6WA H 0.746460 1.282868 0.630120 0.106 Uiso 1 1 d DR U . . .
H6WB H 0.756020 1.243278 0.659610 0.106 Uiso 1 1 d DR U . . .
O6Q O 0.7575(5) 1.1504(2) 0.4435(4) 0.0277(17) Uani 1 1 d . . . . .
H6Q H 0.801315 1.135441 0.476788 0.033 Uiso 1 1 calc R U . . .
O4Q O 0.8696(5) 1.2229(3) 0.2905(5) 0.0338(19) Uani 1 1 d . . . . .
H4Q H 0.861017 1.253068 0.298957 0.041 Uiso 1 1 calc R U . . .
O16Q O 0.8367(4) 0.9095(2) 0.3238(5) 0.0267(16) Uani 1 1 d . . . . .
H16Q H 0.872869 0.890101 0.310928 0.032 Uiso 1 1 calc R U . . .
O5Q O 0.6535(5) 1.1488(2) 0.2990(4) 0.0294(17) Uani 1 1 d . . . . .
H5Q H 0.639166 1.132589 0.252226 0.035 Uiso 1 1 calc R U . . .
O3Q O 0.9476(5) 1.1691(3) 0.2320(5) 0.035(2) Uani 1 1 d . . . . .
H3Q H 0.986261 1.167684 0.205254 0.043 Uiso 1 1 calc R U . . .
O17Q O 0.8438(4) 1.0369(2) 0.2032(4) 0.0236(15) Uani 1 1 d . . . . .
H17Q H 0.790308 1.042911 0.176383 0.028 Uiso 1 1 calc R U . . .
N3 N 0.9742(9) 1.0688(4) 0.0445(8) 0.054(3) Uani 1 1 d . . . . .
H3A H 1.019557 1.078072 0.072443 0.065 Uiso 1 1 calc R U . . .
H3B H 0.981540 1.054466 0.006070 0.065 Uiso 1 1 calc R U . . .
N15 N 0.7719(7) 0.8610(3) 0.1570(7) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.816918 0.851166 0.184760 0.047 Uiso 1 1 calc R U . . .
H15B H 0.742998 0.838518 0.137543 0.047 Uiso 1 1 calc R U . . .
N10 N 0.4126(10) 1.0207(6) 0.0984(7) 0.069(5) Uani 1 1 d . . . . .
H10 H 0.411465 1.035632 0.059332 0.083 Uiso 1 1 calc R U . . .
N31 N 0.9672(13) 1.4121(7) 0.1331(13) 0.111(5) Uani 1 1 d D U . . .
H31 H 0.954359 1.434010 0.104381 0.133 Uiso 1 1 calc R U . . .
N6 N 0.7622(8) 1.2760(4) 0.1432(10) 0.060(4) Uani 1 1 d . . . . .
H6A H 0.782126 1.292279 0.183133 0.072 Uiso 1 1 calc R U . . .
H6B H 0.768864 1.289463 0.103634 0.072 Uiso 1 1 calc R U . . .
N32 N 0.9661(13) 1.3617(6) 0.2115(12) 0.102(5) Uani 1 1 d D U . . .
N20 N 1.1191(6) 0.9989(4) 0.4694(6) 0.042(3) Uani 1 1 d . U . . .
N21 N 1.1083(6) 0.9283(4) 0.3557(6) 0.036(2) Uani 1 1 d . . . . .
H21A H 1.088744 0.912396 0.315098 0.043 Uiso 1 1 calc R U . . .
H21B H 1.158998 0.927541 0.365776 0.043 Uiso 1 1 calc R U . . .
N36 N 0.5509(16) 1.3154(9) 0.5394(13) 0.059(6) Uani 0.5 1 d D U P A 1
H36A H 0.599172 1.323333 0.545921 0.070 Uiso 0.5 1 calc R U P A 1
H36B H 0.549873 1.292678 0.567809 0.070 Uiso 0.5 1 calc R U P A 1
H36C H 0.525202 1.336782 0.552351 0.070 Uiso 0.5 1 calc R U P A 1
N34 N 0.6399(14) 1.4217(8) 0.4542(15) 0.061(5) Uani 0.5 1 d D U P A 1
H34 H 0.664889 1.443391 0.477462 0.074 Uiso 0.5 1 calc R U P A 1
N35 N 0.6031(13) 1.3673(6) 0.3800(14) 0.046(4) Uani 0.5 1 d D U P A 1
N9 N 0.4323(8) 1.1959(4) 0.3213(11) 0.065(4) Uani 1 1 d . . . . .
H9A H 0.437725 1.196729 0.370172 0.078 Uiso 1 1 calc R U . . .
H9B H 0.402969 1.217877 0.300335 0.078 Uiso 1 1 calc R U . . .
N19 N 1.1390(8) 1.0186(5) 0.5829(7) 0.060(3) Uani 1 1 d . U . . .
H19 H 1.142382 1.035055 0.620641 0.072 Uiso 1 1 calc R U . . .
N25 N 0.8678(12) 1.0606(7) 0.7212(10) 0.081(5) Uani 1 1 d . U . . .
H25 H 0.915801 1.054536 0.736425 0.098 Uiso 1 1 calc R U . . .
N12 N 0.4454(6) 0.9397(3) 0.3362(6) 0.033(2) Uani 1 1 d . . . . .
H12C H 0.465231 0.925798 0.379075 0.040 Uiso 1 1 calc R U . . .
H12D H 0.394787 0.939638 0.327148 0.040 Uiso 1 1 calc R U . . .
N11 N 0.4309(8) 1.0064(4) 0.2132(7) 0.050(3) Uani 1 1 d . . . . .
N26 N 0.7516(9) 1.0545(4) 0.6573(6) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.8064(10) 1.0383(5) 0.0141(8) 0.067(4) Uani 1 1 d . U . . .
N29 N 0.8542(7) 1.2024(4) 0.5942(6) 0.046(3) Uani 1 1 d . . . . .
N23 N 0.9136(6) 0.9291(4) 0.5820(6) 0.042(3) Uani 1 1 d . . . . .
N28 N 0.9372(10) 1.1668(6) 0.6799(9) 0.073(5) Uani 1 1 d . . . . .
H28 H 0.957913 1.146595 0.710423 0.088 Uiso 1 1 calc R U . . .
N18 N 1.1312(8) 1.1842(4) 0.3418(12) 0.077(6) Uani 1 1 d . . . . .
H18A H 1.127813 1.181983 0.293483 0.093 Uiso 1 1 calc R U . . .
H18B H 1.162094 1.206049 0.360324 0.093 Uiso 1 1 calc R U . . .
N39 N 0.4499(13) 0.9544(8) 0.6319(11) 0.043(5) Uani 0.5 1 d D U P B -1
H39A H 0.497182 0.945034 0.637148 0.051 Uiso 0.5 1 d R U P B -1
H39B H 0.424132 0.934814 0.649308 0.051 Uiso 0.5 1 d R U P B -1
H39C H 0.451952 0.978624 0.657478 0.051 Uiso 0.5 1 d R U P B -1
N45 N 1.1002(11) 0.9295(6) 0.0549(8) 0.085(5) Uani 1 1 d . U . . .
H45A H 1.061352 0.947477 0.036837 0.102 Uiso 1 1 calc R U . . .
H45B H 1.082312 0.903048 0.054573 0.102 Uiso 1 1 calc DR U . . .
H45C H 1.131746 0.930660 0.026521 0.102 Uiso 1 1 calc R U . . .
N1 N 0.6863(13) 1.0435(7) -0.0483(11) 0.091(5) Uani 1 1 d . U . . .
H1 H 0.637475 1.039813 -0.060769 0.109 Uiso 1 1 calc R U . . .
N5 N 0.7095(10) 1.1889(5) 0.0627(7) 0.066(4) Uani 1 1 d . U . . .
N4 N 0.6199(11) 1.1518(7) -0.0135(9) 0.083(4) Uani 1 1 d . U . . .
H4 H 0.598081 1.130931 -0.041733 0.099 Uiso 1 1 calc R U . . .
N41 N 0.8625(11) 0.7664(5) 0.2774(10) 0.088(5) Uani 1 1 d D U . . .
N33 N 1.0176(11) 1.2878(6) 0.0900(9) 0.077(4) Uani 1 1 d . U . . .
H33A H 1.041381 1.272906 0.062790 0.093 Uiso 1 1 calc R U . . .
H33B H 1.019345 1.315508 0.079811 0.093 Uiso 1 1 calc R U . . .
H33C H 0.969058 1.279379 0.079005 0.093 Uiso 1 1 calc R U . . .
N7 N 0.4607(13) 1.1433(7) 0.0727(9) 0.091(6) Uani 1 1 d D . . . .
H7 H 0.469275 1.134728 0.032168 0.109 Uiso 1 1 calc R U . . .
N13 N 0.5609(9) 0.9665(6) 0.0287(9) 0.073(5) Uani 1 1 d . . . . .
H13 H 0.526891 0.985677 0.009664 0.088 Uiso 1 1 calc R U . . .
N42 N 0.6674(14) 0.7575(5) 0.3081(12) 0.103(8) Uani 1 1 d . . . . .
H42A H 0.679058 0.759296 0.265239 0.124 Uiso 1 1 calc R U . . .
H42B H 0.627617 0.774357 0.306231 0.124 Uiso 1 1 calc R U . . .
H42C H 0.655433 0.730558 0.315482 0.124 Uiso 1 1 calc R U . . .
N37 N 0.3369(15) 1.0717(10) 0.6609(14) 0.070(6) Uani 0.5 1 d D U P B -1
H37 H 0.334762 1.085870 0.699704 0.084 Uiso 0.5 1 calc R U P B -1
N38 N 0.3481(15) 1.0576(9) 0.5483(14) 0.067(6) Uani 0.5 1 d D U P B -1
N44 N 1.2157(15) 1.0420(9) 0.1283(15) 0.133(6) Uani 1 1 d D U . . .
N17 N 1.0780(9) 1.1717(4) 0.4825(8) 0.059(4) Uani 1 1 d . . . . .
N8 N 0.4816(9) 1.1734(5) 0.1814(9) 0.068(5) Uani 1 1 d D . . . .
N14 N 0.6369(7) 0.9271(5) 0.1084(7) 0.049(3) Uani 1 1 d . . . . .
N16 N 1.0946(13) 1.1456(6) 0.5905(8) 0.079(6) Uani 1 1 d . . . . .
H16 H 1.086241 1.140228 0.632635 0.095 Uiso 1 1 calc R U . . .
N30 N 0.8078(8) 1.2872(4) 0.5030(8) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.787716 1.302694 0.462080 0.062 Uiso 1 1 calc R U . . .
H30B H 0.803950 1.302211 0.542119 0.062 Uiso 1 1 calc R U . . .
N40 N 0.8257(12) 0.7148(6) 0.2035(11) 0.097(5) Uani 1 1 d D U . . .
H40 H 0.819573 0.697765 0.165988 0.116 Uiso 1 1 calc R U . . .
N22 N 0.9925(9) 0.9667(7) 0.6638(8) 0.080(6) Uani 1 1 d . . . . .
H22 H 1.031708 0.982416 0.684510 0.096 Uiso 1 1 calc R U . . .
N24 N 0.7729(7) 0.8706(4) 0.5393(7) 0.043(3) Uani 1 1 d . . . . .
H24A H 0.728561 0.859653 0.512065 0.052 Uiso 1 1 calc R U . . .
H24B H 0.801522 0.848974 0.563165 0.052 Uiso 1 1 calc R U . . .
N27 N 0.5837(8) 1.0912(4) 0.6286(7) 0.047(3) Uani 1 1 d . . . . .
H27A H 0.539493 1.101396 0.599756 0.056 Uiso 1 1 calc R U . . .
H27B H 0.574915 1.079293 0.668588 0.056 Uiso 1 1 calc R U . . .
N43 N 1.2140(16) 1.0476(9) 0.0148(15) 0.138(7) Uani 1 1 d D U . . .
H43 H 1.212068 1.058845 -0.027730 0.165 Uiso 1 1 calc R U . . .
C46 C 0.8931(9) 0.9305(6) 0.6481(8) 0.048(4) Uani 1 1 d . . . . .
C33 C 1.2009(12) 1.1496(7) 0.4568(13) 0.075(6) Uani 1 1 d . U . . .
H33D H 1.231352 1.175470 0.464737 0.090 Uiso 1 1 calc R U . . .
H33E H 1.235433 1.125812 0.474071 0.090 Uiso 1 1 calc R U . . .
C44 C 0.7580(8) 0.8992(5) 0.5946(7) 0.040(3) Uani 1 1 d . . . . .
H44 H 0.716778 0.887518 0.612287 0.048 Uiso 1 1 calc R U . . .
C80 C 0.7336(14) 0.7711(6) 0.3703(13) 0.076(6) Uani 1 1 d . . . . .
H80 H 0.722524 0.769586 0.418295 0.091 Uiso 1 1 calc R U . . .
C34 C 1.1498(11) 1.1518(5) 0.5011(12) 0.074(7) Uani 1 1 d . . . . .
C1 C 0.8956(8) 1.1216(4) 0.0770(7) 0.037(2) Uani 1 1 d . U . . .
C48 C 0.9707(10) 0.9542(7) 0.5929(9) 0.060(5) Uani 1 1 d . . . . .
H48 H 0.993531 0.962397 0.556692 0.072 Uiso 1 1 calc R U . . .
C47 C 0.9418(10) 0.9504(7) 0.6982(9) 0.066(5) Uani 1 1 d . . . . .
H47 H 0.943172 0.953444 0.748046 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6537(10) 0.9202(6) 0.0458(8) 0.054(4) Uani 1 1 d . . . . .
C82 C 0.8254(13) 0.7388(6) 0.3079(11) 0.080(5) Uani 1 1 d D U . . .
C58 C 0.9200(10) 1.2266(6) 0.6180(9) 0.054(4) Uani 1 1 d . . . . .
C43 C 0.7357(7) 0.9421(4) 0.5616(7) 0.030(2) Uani 1 1 d . . . . .
C83 C 0.7987(13) 0.7070(6) 0.2606(11) 0.087(5) Uani 1 1 d D U . . .
H83 H 0.767903 0.684351 0.266208 0.105 Uiso 1 1 calc R U . . .
C32 C 1.1659(8) 1.1448(4) 0.3799(12) 0.060(5) Uani 1 1 d . . . . .
H32 H 1.205517 1.135809 0.357410 0.072 Uiso 1 1 calc R U . . .
C55 C 0.8985(8) 1.2437(4) 0.4628(7) 0.038(3) Uani 1 1 d . . . . .
C85 C 1.0907(10) 0.9694(6) 0.1621(8) 0.053(3) Uani 1 1 d . U . . .
C3 C 0.8660(13) 1.0934(6) -0.0504(9) 0.065(4) Uani 1 1 d . U . . .
H3C H 0.887866 1.076247 -0.082160 0.079 Uiso 1 1 calc R U . . .
H3D H 0.846922 1.119454 -0.077233 0.079 Uiso 1 1 calc R U . . .
C37 C 1.0073(7) 0.9238(4) 0.4151(7) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.4639(7) 0.9161(5) 0.2771(8) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.462930 0.885392 0.286776 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7388(14) 1.0239(7) 0.0059(11) 0.080(5) Uani 1 1 d . U . . .
H6 H 0.727809 1.002054 0.034876 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7999(14) 1.0696(7) -0.0389(10) 0.075(4) Uani 1 1 d . U . . .
C61 C 0.9984(11) 1.2609(5) 0.2025(10) 0.056(3) Uani 1 1 d . U . . .
C63 C 1.0833(12) 1.3245(6) 0.2047(12) 0.068(4) Uani 1 1 d . U . . .
H63A H 1.101270 1.321150 0.258528 0.082 Uiso 1 1 calc R U . . .
H63B H 1.126054 1.333929 0.188036 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3931(8) 1.1565(5) 0.2912(11) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.352995 1.150511 0.314847 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4262(11) 1.0356(6) 0.1686(8) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.431391 1.064374 0.181480 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7122(10) 0.8912(6) 0.0345(8) 0.055(4) Uani 1 1 d . . . . .
H27C H 0.725946 0.900883 -0.009086 0.067 Uiso 1 1 calc R U . . .
H27D H 0.689302 0.863155 0.022866 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7236(16) 1.0690(8) -0.0782(13) 0.092(5) Uani 1 1 d . U . . .
H5 H 0.701865 1.085081 -0.120905 0.110 Uiso 1 1 calc R U . . .
C7 C 0.6696(12) 1.2399(5) 0.1881(9) 0.059(5) Uani 1 1 d . . . . .
C66 C 0.9275(15) 1.3964(8) 0.1750(15) 0.104(6) Uani 1 1 d D U . . .
H66 H 0.881388 1.406986 0.179122 0.125 Uiso 1 1 calc R U . . .
C62 C 1.0551(12) 1.2806(6) 0.1686(11) 0.071(4) Uani 1 1 d . U . . .
H62 H 1.098669 1.261293 0.174556 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6382(14) 1.2579(7) 0.0546(11) 0.079(7) Uani 1 1 d . . . . .
H9C H 0.584470 1.263975 0.046901 0.095 Uiso 1 1 calc R U . . .
H9D H 0.655180 1.275434 0.019798 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6456(13) 1.2127(7) 0.0358(10) 0.074(4) Uani 1 1 d . U . . .
C11 C 0.5900(15) 1.1877(8) -0.0086(11) 0.081(5) Uani 1 1 d . U . . .
H11 H 0.539406 1.195433 -0.031123 0.098 Uiso 1 1 calc R U . . .
C64 C 1.0244(13) 1.3565(7) 0.1863(13) 0.088(5) Uani 1 1 d D U . . .
C36 C 1.0505(11) 1.1669(5) 0.5356(10) 0.058(4) Uani 1 1 d . . . . .
H36 H 1.003099 1.177658 0.535642 0.070 Uiso 1 1 calc R U . . .
C67 C 0.5704(12) 1.2789(7) 0.4365(11) 0.027(3) Uani 0.5 1 d D U P A 1
C68 C 0.5174(12) 1.3051(6) 0.4651(11) 0.025(4) Uani 0.5 1 d D U P A 1
H68 H 0.475037 1.285945 0.465112 0.031 Uiso 0.5 1 calc R U P A 1
C69 C 0.4830(13) 1.3390(7) 0.4117(14) 0.038(4) Uani 0.5 1 d D U P A 1
H69A H 0.441734 1.352919 0.425501 0.046 Uiso 0.5 1 calc R U P A 1
H69B H 0.463111 1.327497 0.361668 0.046 Uiso 0.5 1 calc R U P A 1
C70 C 0.5502(14) 1.3714(8) 0.4158(16) 0.056(5) Uani 0.5 1 d D U P A 1
C71 C 0.5720(16) 1.4060(9) 0.4614(17) 0.061(6) Uani 0.5 1 d D U P A 1
H71 H 0.545259 1.417264 0.492359 0.073 Uiso 0.5 1 calc R U P A 1
C26 C 0.7837(8) 0.8864(5) 0.0968(8) 0.042(3) Uani 1 1 d . . . . .
H26 H 0.822479 0.872599 0.078044 0.050 Uiso 1 1 calc R U . . .
C73 C 0.4597(13) 0.9911(9) 0.5207(14) 0.036(4) Uani 0.5 1 d D U P B -1
C23 C 0.4015(9) 0.9794(6) 0.1005(9) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.387965 0.960780 0.060000 0.065 Uiso 1 1 calc R U . . .
C72 C 0.6596(15) 1.3974(8) 0.4052(16) 0.056(5) Uani 0.5 1 d D U P A 1
H72 H 0.703795 1.400038 0.390483 0.067 Uiso 0.5 1 calc R U P A 1
C17 C 0.3954(14) 1.1362(7) 0.0926(11) 0.078(6) Uani 1 1 d . . . . .
H17 H 0.350867 1.122002 0.066783 0.093 Uiso 1 1 calc R U . . .
C74 C 0.4116(11) 0.9629(9) 0.5542(13) 0.041(4) Uani 0.5 1 d D U P B -1
H74 H 0.406347 0.935489 0.528053 0.049 Uiso 0.5 1 calc R U P B -1
C88 C 1.2158(15) 1.0031(8) 0.0980(15) 0.106(5) Uani 1 1 d D U . . .
C75 C 0.3321(13) 0.9795(9) 0.5442(16) 0.049(5) Uani 0.5 1 d D U P B -1
H75A H 0.304163 0.959824 0.566422 0.058 Uiso 0.5 1 calc R U P B -1
H75B H 0.305249 0.981933 0.491404 0.058 Uiso 0.5 1 calc R U P B -1
C59 C 0.9693(14) 1.2068(8) 0.6699(13) 0.081(6) Uani 1 1 d . U . . .
H59 H 1.017556 1.216803 0.696256 0.097 Uiso 1 1 calc R U . . .
C49 C 0.6650(8) 1.1391(4) 0.5894(7) 0.039(3) Uani 1 1 d . . . . .
C86 C 1.1433(11) 0.9423(7) 0.1347(10) 0.064(4) Uani 1 1 d . U . . .
H86 H 1.153364 0.916291 0.165102 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4080(8) 0.9264(5) 0.2024(8) 0.044(3) Uani 1 1 d . . . . .
H21C H 0.414221 0.905372 0.166644 0.053 Uiso 1 1 calc R U . . .
H21D H 0.356749 0.923100 0.206747 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4518(8) 1.1214(4) 0.3094(8) 0.041(3) Uani 1 1 d . . . . .
C76 C 0.3363(15) 1.0226(9) 0.5808(15) 0.059(5) Uani 0.5 1 d D U P B -1
C41 C 1.1495(9) 0.9770(6) 0.5849(9) 0.054(3) Uani 1 1 d . U . . .
H41 H 1.163210 0.959801 0.627242 0.064 Uiso 1 1 calc R U . . .
C81 C 0.7964(16) 0.7424(6) 0.3684(15) 0.087(6) Uani 1 1 d . U . . .
H81A H 0.839180 0.749888 0.410968 0.104 Uiso 1 1 calc R U . . .
H81B H 0.780615 0.713920 0.377943 0.104 Uiso 1 1 calc R U . . .
C52 C 0.7626(11) 1.0884(6) 0.7098(7) 0.059(5) Uani 1 1 d . . . . .
C42 C 1.1221(9) 1.0307(6) 0.5114(8) 0.049(3) Uani 1 1 d . U . . .
H42 H 1.113581 1.058792 0.494936 0.059 Uiso 1 1 calc R U . . .
C77 C 0.3293(16) 1.0290(10) 0.6503(15) 0.064(6) Uani 0.5 1 d D U P B -1
H77 H 0.321120 1.008582 0.683295 0.076 Uiso 0.5 1 calc R U P B -1
C12 C 0.6928(13) 1.1517(7) 0.0336(9) 0.073(4) Uani 1 1 d . U . . .
H12 H 0.725350 1.128227 0.043111 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5053(13) 1.1644(8) 0.1230(12) 0.075(6) Uani 1 1 d D . . . .
H18 H 0.552683 1.173340 0.119741 0.091 Uiso 1 1 calc R U . . .
C89 C 1.2185(16) 1.0059(9) 0.0281(15) 0.118(6) Uani 1 1 d D U . . .
H89 H 1.222501 0.983919 -0.003930 0.141 Uiso 1 1 calc R U . . .
C78 C 0.3482(17) 1.0872(11) 0.6000(16) 0.068(6) Uani 0.5 1 d D U P B -1
H78 H 0.355544 1.116182 0.593170 0.081 Uiso 0.5 1 calc R U P B -1
C38 C 1.0876(8) 0.9091(5) 0.4178(9) 0.045(3) Uani 1 1 d . . . . .
H38 H 1.087293 0.877950 0.412141 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4135(11) 1.1552(6) 0.1596(10) 0.063(5) Uani 1 1 d D . . . .
C50 C 0.6371(10) 1.1265(5) 0.6528(8) 0.048(4) Uani 1 1 d . . . . .
H50 H 0.609329 1.150651 0.665511 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8303(9) 0.9044(6) 0.6609(7) 0.053(4) Uani 1 1 d . . . . .
H45D H 0.815555 0.917143 0.701871 0.063 Uiso 1 1 calc R U . . .
H45E H 0.850303 0.876218 0.676859 0.063 Uiso 1 1 calc R U . . .
C57 C 0.9301(12) 1.2688(6) 0.5938(9) 0.062(5) Uani 1 1 d . . . . .
H57A H 0.984198 1.273465 0.601381 0.075 Uiso 1 1 calc R U . . .
H57B H 0.913689 1.288846 0.625561 0.075 Uiso 1 1 calc R U . . .
C39 C 1.1412(8) 0.9203(5) 0.4896(8) 0.044(3) Uani 1 1 d . . . . .
H39D H 1.132698 0.901326 0.527292 0.053 Uiso 1 1 calc R U . . .
H39E H 1.192658 0.915202 0.486980 0.053 Uiso 1 1 calc R U . . .
C40 C 1.1366(8) 0.9641(6) 0.5137(8) 0.048(3) Uani 1 1 d . U . . .
C79 C 0.7554(11) 0.8164(5) 0.3538(9) 0.051(4) Uani 1 1 d . . . . .
C25 C 0.8118(7) 0.9297(4) 0.1267(7) 0.035(3) Uani 1 1 d . . . . .
C87 C 1.2163(12) 0.9620(8) 0.1391(14) 0.085(5) Uani 1 1 d D U . . .
H87A H 1.246323 0.941518 0.120811 0.101 Uiso 1 1 calc R U . . .
H87B H 1.242753 0.966989 0.191354 0.101 Uiso 1 1 calc R U . . .
C84 C 0.8625(12) 0.7509(6) 0.2102(11) 0.080(5) Uani 1 1 d D U . . .
H84 H 0.884178 0.763251 0.175932 0.097 Uiso 1 1 calc R U . . .
C53 C 0.8373(13) 1.0885(8) 0.7454(10) 0.077(7) Uani 1 1 d . . . . .
H53 H 0.861839 1.107302 0.783193 0.092 Uiso 1 1 calc R U . . .
C54 C 0.8156(10) 1.0403(7) 0.6666(11) 0.069(5) Uani 1 1 d . . . . .
H54 H 0.826956 1.017825 0.639009 0.082 Uiso 1 1 calc R U . . .
C56 C 0.8867(12) 1.2797(6) 0.5105(11) 0.068(6) Uani 1 1 d . . . . .
H56 H 0.908727 1.305707 0.496257 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3582(13) 1.1584(7) 0.2063(12) 0.081(7) Uani 1 1 d . . . . .
H15C H 0.321424 1.135337 0.191628 0.098 Uiso 1 1 calc R U . . .
H15D H 0.330295 1.184977 0.193983 0.098 Uiso 1 1 calc R U . . .
C60 C 0.8682(10) 1.1677(6) 0.6318(9) 0.055(4) Uani 1 1 d . . . . .
H60 H 0.833385 1.145333 0.625816 0.067 Uiso 1 1 calc R U . . .
C51 C 0.7012(13) 1.1165(7) 0.7177(9) 0.071(6) Uani 1 1 d . . . . .
H51A H 0.680478 1.103796 0.754876 0.086 Uiso 1 1 calc R U . . .
H51B H 0.724538 1.143337 0.738172 0.086 Uiso 1 1 calc R U . . .
C31 C 1.1056(7) 1.1121(4) 0.3616(8) 0.035(3) Uani 1 1 d . . . . .
C29 C 0.6021(12) 0.9452(10) -0.0079(11) 0.089(8) Uani 1 1 d . . . . .
H29 H 0.597455 0.946737 -0.058669 0.107 Uiso 1 1 calc R U . . .
C8 C 0.6818(12) 1.2712(6) 0.1331(12) 0.069(6) Uani 1 1 d . . . . .
H8 H 0.661747 1.298890 0.143132 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5801(9) 0.9539(7) 0.0971(10) 0.061(5) Uani 1 1 d . . . . .
H30 H 0.556973 0.962470 0.132867 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5410(6) 0.9289(4) 0.2764(7) 0.028(2) Uani 1 1 d . . . . .
C35 C 1.1533(14) 1.1337(7) 0.5708(14) 0.082(6) Uani 1 1 d . U . . .
H35 H 1.192023 1.115977 0.598432 0.098 Uiso 1 1 calc R U . . .
C22 C 0.4134(8) 0.9696(5) 0.1708(8) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.9271(11) 1.1046(5) 0.0167(8) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.958556 1.126913 0.003649 0.063 Uiso 1 1 calc R U . . .
C90 C 1.2127(18) 1.0701(10) 0.0752(17) 0.135(7) Uani 1 1 d D U . . .
H90 H 1.210305 1.099656 0.078911 0.162 Uiso 1 1 calc R U . . .
C65 C 1.0277(14) 1.3900(7) 0.1412(14) 0.102(6) Uani 1 1 d D U . . .
H65 H 1.066884 1.395821 0.120184 0.122 Uiso 1 1 calc R U . . .
Br5A Br 0.9581(11) 0.9005(7) 0.0403(11) 0.287(9) Uiso 0.5 1 d D . P C 1
Br5B Br 0.8776(15) 0.8247(9) -0.0120(14) 0.357(13) Uiso 0.5 1 d . . P D 2
Br4 Br 0.9782(3) 0.85919(18) 0.2313(2) 0.1227(16) Uani 0.5 1 d . U P E 5
Cl4 Cl 0.9782(3) 0.85919(18) 0.2313(2) 0.1227(16) Uani 0.5 1 d D U P F 2
O43 O 0.9861(16) 0.8952(5) 0.1933(11) 0.064(6) Uani 0.5 1 d D U P F 2
O44 O 0.9450(14) 0.8247(7) 0.1804(13) 0.075(7) Uani 0.5 1 d D U P F 2
O46 O 0.9528(12) 0.8568(6) 0.2931(10) 0.048(5) Uani 0.5 1 d D U P F 2
O45 O 1.0575(9) 0.8419(8) 0.2607(12) 0.058(6) Uani 0.5 1 d D U P F 2
Br3 Br 0.58359(9) 0.87928(5) 0.44796(11) 0.0535(4) Uani 1 1 d . . . . .
Br2 Br 0.4656(3) 1.15769(14) 0.4938(3) 0.0686(10) Uani 0.5 1 d . U P G 1
Cl12 Cl 0.4313(8) 1.1560(4) 0.5095(7) 0.085(4) Uani 0.5 1 d D U P G -1
O77 O 0.434(3) 1.1427(13) 0.5844(14) 0.142(12) Uani 0.5 1 d D U P G -1
O78 O 0.5002(19) 1.1805(13) 0.514(3) 0.148(13) Uani 0.5 1 d D U P G -1
O76 O 0.367(2) 1.1843(12) 0.481(2) 0.153(13) Uani 0.5 1 d D U P G -1
O75 O 0.429(2) 1.1173(9) 0.466(2) 0.136(12) Uani 0.5 1 d D U P G -1
Cl2 Cl 0.93117(16) 1.07116(9) 0.54210(15) 0.0297(6) Uani 1 1 d D U . . .
O37 O 0.9726(10) 1.0710(8) 0.4919(9) 0.119(6) Uani 1 1 d D U . . .
O35 O 0.9801(7) 1.0733(4) 0.6156(5) 0.063(3) Uani 1 1 d D U . . .
O38 O 0.8779(10) 1.0386(6) 0.5360(9) 0.108(6) Uani 1 1 d D U . . .
O36 O 0.8932(13) 1.1103(5) 0.5252(12) 0.139(7) Uani 1 1 d D U . . .
Cl9B Cl 0.2768(5) 1.2710(3) 0.3858(6) 0.051(2) Uani 0.5 1 d D U P H 1
O64B O 0.1991(12) 1.2870(12) 0.3532(17) 0.075(10) Uani 0.5 1 d D U P H 1
O66B O 0.2873(18) 1.2351(8) 0.3418(17) 0.090(9) Uani 0.5 1 d D U P H 1
O63B O 0.285(2) 1.2571(12) 0.4613(13) 0.122(11) Uani 0.5 1 d D U P H 1
O65B O 0.3298(15) 1.3042(8) 0.3815(18) 0.093(9) Uani 0.5 1 d D U P H 1
Cl9A Cl 0.2712(5) 1.2772(3) 0.3329(8) 0.077(3) Uani 0.5 1 d D U P I 2
O66A O 0.3496(12) 1.2698(11) 0.3756(19) 0.103(9) Uani 0.5 1 d D U P I 2
O65A O 0.2633(18) 1.3172(8) 0.2899(19) 0.091(8) Uani 0.5 1 d D U P I 2
O64A O 0.2571(18) 1.2414(10) 0.282(2) 0.103(9) Uani 0.5 1 d D U P I 2
O63A O 0.2201(19) 1.2801(12) 0.380(2) 0.099(10) Uani 0.5 1 d D U P I 2
Cl13 Cl 0.7491(5) 0.9402(3) 0.8364(3) 0.107(2) Uani 1 1 d D U . . .
O81 O 0.6778(14) 0.9497(11) 0.8524(18) 0.218(13) Uani 1 1 d D U . . .
O82 O 0.7769(17) 0.9742(8) 0.8024(16) 0.189(11) Uani 1 1 d D U . . .
O79 O 0.7229(18) 0.9041(8) 0.7888(14) 0.197(12) Uani 1 1 d D U . . .
O80 O 0.8042(16) 0.9340(11) 0.9061(12) 0.207(12) Uani 1 1 d D U . . .
Cl1 Cl 0.62480(18) 1.06675(10) 0.13273(15) 0.0344(6) Uani 1 1 d D U . . .
O31 O 0.5767(6) 1.0688(4) 0.0596(5) 0.052(3) Uani 1 1 d D U . . .
O32 O 0.6537(8) 1.1071(4) 0.1591(8) 0.075(4) Uani 1 1 d D U . . .
O34 O 0.6829(8) 1.0371(5) 0.1404(8) 0.088(5) Uani 1 1 d D U . . .
O33 O 0.5783(11) 1.0527(6) 0.1759(9) 0.111(6) Uani 1 1 d D U . . .
Cl3 Cl 0.8247(8) 1.3425(3) 0.3262(6) 0.124(3) Uani 0.75 1 d D U P . .
O41 O 0.784(3) 1.3686(14) 0.363(3) 0.29(2) Uani 0.75 1 d D U P . .
O42 O 0.9053(13) 1.3426(13) 0.354(2) 0.212(15) Uani 0.75 1 d D U P . .
O40 O 0.806(3) 1.3599(13) 0.2512(15) 0.241(17) Uani 0.75 1 d D U P . .
O39 O 0.7933(17) 1.3019(7) 0.3219(15) 0.141(10) Uani 0.75 1 d D U P . .
Cl7A Cl 1.0485(9) 1.1014(5) 0.8487(8) 0.108(4) Uani 0.5 1 d D U P J 1
Cl7B Cl 1.0447(11) 1.0223(6) 0.8914(9) 0.141(6) Uani 0.5 1 d D U P K 2
O57A O 1.029(3) 1.1435(9) 0.872(2) 0.169(14) Uani 0.5 1 d D U P J 1
O58A O 1.1302(14) 1.0938(18) 0.875(3) 0.214(19) Uani 0.5 1 d D U P J 1
O56A O 1.024(2) 1.1022(15) 0.7667(12) 0.143(14) Uani 0.5 1 d D U P J 1
O55A O 1.000(3) 1.0691(13) 0.869(3) 0.187(17) Uani 0.5 1 d D U P J 1
O56B O 1.014(2) 1.0308(14) 0.8113(14) 0.133(9) Uani 0.5 1 d D U P K 2
O58B O 1.0332(13) 0.9904(8) 0.9385(11) 0.061(5) Uani 0.5 1 d D U P K 2
O57B O 1.1301(14) 1.0255(14) 0.910(2) 0.143(9) Uani 0.5 1 d D U P K 2
O55B O 1.045(3) 1.0683(9) 0.918(2) 0.141(9) Uani 0.5 1 d D U P K 2
Cl5 Cl 1.1139(5) 1.1515(3) 0.1518(5) 0.113(2) Uani 1 1 d D U . . .
O47 O 1.1096(18) 1.1472(10) 0.0754(11) 0.187(11) Uani 1 1 d D U . . .
O48 O 1.0638(13) 1.1857(7) 0.1564(15) 0.152(8) Uani 1 1 d D U . . .
O49 O 1.1898(11) 1.1642(10) 0.1929(17) 0.203(11) Uani 1 1 d D U . . .
O50 O 1.1010(17) 1.1131(7) 0.1808(14) 0.172(10) Uani 1 1 d D U . . .
Cl6 Cl 0.7153(8) 1.3850(4) 0.0204(7) 0.138(4) Uani 0.75 1 d D U P . .
O54 O 0.7696(18) 1.4078(13) -0.008(2) 0.186(14) Uani 0.75 1 d D U P . .
O51 O 0.6452(16) 1.4060(12) 0.026(2) 0.189(14) Uani 0.75 1 d D U P . .
O53 O 0.757(2) 1.3673(12) 0.0921(14) 0.187(14) Uani 0.75 1 d D U P . .
O52 O 0.679(2) 1.3481(11) -0.028(2) 0.231(17) Uani 0.75 1 d D U P . .
Cl8A Cl 0.7047(5) 1.3751(3) 0.6130(7) 0.054(2) Uani 0.5 1 d D U P L 1
Cl8B Cl 0.7203(5) 1.3714(3) 0.6559(6) 0.0474(18) Uani 0.5 1 d D U P M 2
O61A O 0.6240(12) 1.3818(11) 0.574(2) 0.118(8) Uani 0.5 1 d D U P L 1
O59A O 0.711(2) 1.3386(9) 0.6639(17) 0.119(8) Uani 0.5 1 d D U P L 1
O62B O 0.7641(14) 1.3507(7) 0.6115(14) 0.063(6) Uani 0.5 1 d D U P M 2
O60A O 0.729(2) 1.4114(9) 0.6620(19) 0.095(8) Uani 0.5 1 d D U P L 1
O60B O 0.6528(12) 1.3542(8) 0.6610(17) 0.072(6) Uani 0.5 1 d D U P M 2
O62A O 0.743(2) 1.3622(12) 0.5599(18) 0.124(8) Uani 0.5 1 d D U P L 1
O61B O 0.781(2) 1.3650(12) 0.7301(14) 0.111(10) Uani 0.5 1 d D U P M 2
O59B O 0.7164(13) 1.4168(6) 0.6372(13) 0.044(5) Uani 0.5 1 d D U P M 2
Cl11 Cl 0.3698(7) 1.2384(4) -0.0949(7) 0.168(4) Uani 1 1 d D U . . .
O72 O 0.3294(17) 1.2102(11) -0.0570(18) 0.230(14) Uani 1 1 d D U . . .
O71 O 0.3246(12) 1.2669(6) -0.1500(11) 0.124(6) Uani 1 1 d D U . . .
O73 O 0.4367(16) 1.2591(11) -0.0452(18) 0.236(15) Uani 1 1 d D U . . .
O74 O 0.397(2) 1.2084(11) -0.1443(19) 0.251(15) Uani 1 1 d D U . . .
Cl10 Cl 0.5168(12) 1.0446(8) -0.1899(12) 0.164(7) Uani 0.5 1 d D U P . .
O68 O 0.5852(18) 1.0686(11) -0.183(2) 0.162(9) Uani 0.5 1 d D U P . .
O67 O 0.533(2) 1.0171(12) -0.1268(19) 0.140(9) Uani 0.5 1 d D U P . .
O69 O 0.512(2) 1.0220(13) -0.2576(17) 0.133(9) Uani 0.5 1 d D U P . .
O70 O 0.454(2) 1.0707(14) -0.189(2) 0.157(9) Uani 0.5 1 d D U P . .
O15W O 0.5083(19) 1.1556(10) -0.2162(19) 0.184(12) Uiso 1 1 d D . . . .
O19W O 0.9638(11) 1.2123(6) 0.0048(11) 0.103(5) Uiso 1 1 d . . . . .
O18W O 0.5891(11) 0.9163(6) 0.6415(11) 0.101(5) Uiso 1 1 d . . . . .
O17W O 1.2025(14) 0.9964(8) 0.8032(13) 0.133(8) Uiso 1 1 d D . . . .
O16W O 0.856(3) 1.1910(15) 0.844(3) 0.25(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd13 Nd15 3.7714(9) . ?
Nd13 Nd10 3.9110(8) . ?
Nd13 Nd11 3.7736(8) . ?
Nd13 Br1 3.3466(12) . ?
Nd13 O13 2.538(9) . ?
Nd13 O18Q 2.471(8) . ?
Nd13 O9 2.534(8) . ?
Nd13 O14Q 2.420(7) . ?
Nd13 O19Q 2.445(8) . ?
Nd13 O13Q 2.487(7) . ?
Nd13 O16Q 2.484(8) . ?
Nd13 O17Q 2.436(8) . ?
Nd15 Nd1 4.0213(9) . ?
Nd15 Nd14 4.0431(9) . ?
Nd15 O13 2.577(8) . ?
Nd15 O18Q 2.455(8) . ?
Nd15 O12 2.489(10) . ?
Nd15 O30 2.476(10) . ?
Nd15 O20Q 2.456(9) . ?
Nd15 O19Q 2.466(8) . ?
Nd15 O14W 2.619(12) . ?
Nd15 N20 2.654(11) . ?
Nd15 N21 2.626(12) . ?
Nd10 Nd12 3.7910(8) . ?
Nd10 Nd8 3.7686(9) . ?
Nd10 Br1 3.3176(12) . ?
Nd10 O15 2.518(7) . ?
Nd10 O7 2.555(9) . ?
Nd10 O15Q 2.453(8) . ?
Nd10 O14Q 2.475(8) . ?
Nd10 O10Q 2.434(7) . ?
Nd10 O13Q 2.418(7) . ?
Nd10 O9Q 2.474(7) . ?
Nd10 O12Q 2.490(8) . ?
Nd12 Nd11 4.0451(9) . ?
Nd12 O14 2.495(8) . ?
Nd12 O15 2.620(8) . ?
Nd12 O12W 2.702(13) . ?
Nd12 O15Q 2.453(8) . ?
Nd12 O14Q 2.458(7) . ?
Nd12 O28 2.430(11) . ?
Nd12 O16Q 2.435(8) . ?
Nd12 N23 2.608(11) . ?
Nd12 N24 2.582(11) . ?
Nd4 Nd7 3.9347(9) . ?
Nd4 Nd2 3.7849(9) . ?
Nd4 Nd6 3.7714(9) . ?
Nd4 Br1 3.3630(12) . ?
Nd4 O2Q 2.437(9) . ?
Nd4 O19 2.503(8) . ?
Nd4 O1Q 2.483(8) . ?
Nd4 O3 2.512(9) . ?
Nd4 O7Q 2.504(9) . ?
Nd4 O6Q 2.474(8) . ?
Nd4 O4Q 2.503(9) . ?
Nd4 O5Q 2.447(9) . ?
Nd1 Nd14 3.7830(9) . ?
Nd1 Nd3 3.7977(9) . ?
Nd1 Br1 3.3345(12) . ?
Nd1 O2Q 2.494(8) . ?
Nd1 O18Q 2.450(8) . ?
Nd1 O1Q 2.434(9) . ?
Nd1 O11 2.507(8) . ?
Nd1 O20Q 2.490(8) . ?
Nd1 O1 2.559(8) . ?
Nd1 O3Q 2.458(8) . ?
Nd1 O17Q 2.475(8) . ?
Nd14 O29 2.423(10) . ?
Nd14 O10 2.494(9) . ?
Nd14 O13W 2.698(13) . ?
Nd14 O20Q 2.454(9) . ?
Nd14 O1 2.587(8) . ?
Nd14 O19Q 2.447(8) . ?
Nd14 O17Q 2.451(7) . ?
Nd14 N3 2.618(12) . ?
Nd14 N2 2.576(15) . ?
Nd11 O27 2.446(10) . ?
Nd11 O9 2.580(8) . ?
Nd11 O15Q 2.471(8) . ?
Nd11 O8 2.482(8) . ?
Nd11 O13Q 2.441(8) . ?
Nd11 O11W 2.625(13) . ?
Nd11 O16Q 2.472(8) . ?
Nd11 N15 2.618(11) . ?
Nd11 N14 2.635(13) . ?
Nd7 Nd9 3.7866(9) . ?
Nd7 Nd5 3.7878(9) . ?
Nd7 Br1 3.3357(12) . ?
Nd7 O5 2.531(8) . ?
Nd7 O17 2.530(8) . ?
Nd7 O10Q 2.475(7) . ?
Nd7 O9Q 2.427(8) . ?
Nd7 O8Q 2.456(8) . ?
Nd7 O11Q 2.470(9) . ?
Nd7 O6Q 2.435(9) . ?
Nd7 O5Q 2.473(8) . ?
Nd8 O25 2.54(3) . ?
Nd8 O6 2.488(9) . ?
Nd8 O7 2.569(8) . ?
Nd8 O9Q 2.435(8) . ?
Nd8 O12Q 2.431(8) . ?
Nd8 O7W 2.557(18) . ?
Nd8 O8W 2.37(3) . ?
Nd8 O11Q 2.444(9) . ?
Nd8 N12 2.593(10) . ?
Nd8 N11 2.617(12) . ?
Nd3 Nd2 4.0644(10) . ?
Nd3 O2Q 2.442(8) . ?
Nd3 O2W 2.614(11) . ?
Nd3 O11 2.565(9) . ?
Nd3 O20 2.486(9) . ?
Nd3 O22 2.481(10) . ?
Nd3 O4Q 2.460(10) . ?
Nd3 O3Q 2.468(9) . ?
Nd3 N18 2.618(14) . ?
Nd3 N17 2.638(14) . ?
Nd2 O1Q 2.453(8) . ?
Nd2 O2 2.496(11) . ?
Nd2 O21 2.437(10) . ?
Nd2 O3 2.585(10) . ?
Nd2 O1W 2.623(13) . ?
Nd2 O4Q 2.452(9) . ?
Nd2 O3Q 2.445(10) . ?
Nd2 N6 2.608(13) . ?
Nd2 N5 2.582(15) . ?
Nd9 O17 2.607(9) . ?
Nd9 O10Q 2.461(7) . ?
Nd9 O12Q 2.462(8) . ?
Nd9 O16 2.495(9) . ?
Nd9 O9W 2.56(2) . ?
Nd9 O26 2.34(2) . ?
Nd9 O10W 2.595(15) . ?
Nd9 O11Q 2.462(9) . ?
Nd9 N26 2.585(13) . ?
Nd9 N27 2.634(12) . ?
Nd5 O23 2.49(2) . ?
Nd5 O4W 2.43(2) . ?
Nd5 O5 2.599(9) . ?
Nd5 O7Q 2.439(10) . ?
Nd5 O3W 2.599(12) . ?
Nd5 O4 2.484(13) . ?
Nd5 O8Q 2.469(9) . ?
Nd5 O5Q 2.457(8) . ?
Nd5 N9 2.639(15) . ?
Nd5 N8 2.579(16) . ?
Nd6 O24 2.42(2) . ?
Nd6 O5W 2.47(3) . ?
Nd6 O19 2.556(9) . ?
Nd6 O18 2.517(10) . ?
Nd6 O7Q 2.477(10) . ?
Nd6 O8Q 2.477(9) . ?
Nd6 O6W 2.652(12) . ?
Nd6 O6Q 2.450(8) . ?
Nd6 N29 2.585(13) . ?
Nd6 N30 2.660(12) . ?
O2Q H2Q 1.0000 . ?
O14 C37 1.242(15) . ?
O15 C43 1.255(14) . ?
O23 C67 1.23(2) . ?
O4W H4WA 1.0145 . ?
O4W H4WB 0.9856 . ?
O2W H2WA 0.8929 . ?
O2W H2WB 0.8945 . ?
O13 C37 1.267(14) . ?
O29 C85 1.246(19) . ?
O25 O8W 0.52(3) . ?
O25 C73 1.19(4) . ?
O27 C79 1.215(19) . ?
O18Q H18Q 1.0000 . ?
O9 C25 1.266(15) . ?
O6 C13 1.277(17) . ?
O12 C31 1.290(17) . ?
O24 C67 1.29(2) . ?
O5W H5WA 0.9902 . ?
O5W H5WB 0.9920 . ?
O19 C55 1.301(16) . ?
O30 C85 1.248(19) . ?
O1Q H1Q 1.0000 . ?
O2 C1 1.265(17) . ?
O5 C13 1.257(17) . ?
O11 C31 1.273(16) . ?
O12W H12A 0.9236 . ?
O12W H12B 0.9239 . ?
O7 C19 1.262(15) . ?
O18 C49 1.252(17) . ?
O15Q H15Q 1.0000 . ?
O17 C49 1.275(15) . ?
O21 C61 1.24(2) . ?
O10 C25 1.242(16) . ?
O14Q H14Q 1.0000 . ?
O13W H13A 0.8924 . ?
O13W H13B 0.8929 . ?
O20Q H20Q 1.0000 . ?
O3 C7 1.266(19) . ?
O8 C19 1.295(14) . ?
O20 C55 1.201(18) . ?
O1 C1 1.235(15) . ?
O10Q H10Q 1.0000 . ?
O19Q H19Q 1.0000 . ?
O13Q H13Q 1.0000 . ?
O9Q H9Q 1.0000 . ?
O12Q H12Q 1.0000 . ?
O16 C43 1.247(15) . ?
O1W H1WA 0.8845 . ?
O1W H1WB 0.8838 . ?
O7Q H7Q 1.0000 . ?
O3W H3WA 0.9349 . ?
O3W H3WB 0.9326 . ?
O22 C61 1.23(2) . ?
O28 C79 1.27(2) . ?
O4 C7 1.25(2) . ?
O7W H7WA 0.9587 . ?
O7W H7WB 0.9427 . ?
O9W H9WA 0.9618 . ?
O9W H9WB 0.9223 . ?
O9W O26 0.65(3) . ?
O9W C73 1.16(3) . ?
O26 C73 1.29(3) . ?
O10W H10A 0.9830 . ?
O10W H10B 0.9907 . ?
O8Q H8Q 1.0000 . ?
O14W H14A 0.9995 . ?
O14W H14B 0.9301 . ?
O11W H11A 0.8756 . ?
O11W H11B 0.8742 . ?
O8W H8WA 0.9234 . ?
O8W H8WB 0.8953 . ?
O8W C73 1.61(3) . ?
O11Q H11Q 1.0000 . ?
O6W H6WA 0.8705 . ?
O6W H6WB 0.8701 . ?
O6Q H6Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O16Q H16Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O3Q H3Q 1.0000 . ?
O17Q H17Q 1.0000 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.45(2) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C26 1.476(19) . ?
N10 H10 0.8800 . ?
N10 C24 1.38(2) . ?
N10 C23 1.34(2) . ?
N31 H31 0.8800 . ?
N31 C66 1.34(2) . ?
N31 C65 1.30(2) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.47(3) . ?
N32 C66 1.40(2) . ?
N32 C64 1.32(2) . ?
N20 C42 1.29(2) . ?
N20 C40 1.38(2) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C38 1.485(18) . ?
N36 H36A 0.9100 . ?
N36 H36B 0.9100 . ?
N36 H36C 0.9100 . ?
N36 C68 1.41(2) . ?
N34 H34 0.8800 . ?
N34 C71 1.41(2) . ?
N34 C72 1.35(2) . ?
N35 C70 1.36(2) . ?
N35 C72 1.41(2) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C14 1.49(2) . ?
N19 H19 0.8800 . ?
N19 C41 1.34(3) . ?
N19 C42 1.36(2) . ?
N25 H25 0.8800 . ?
N25 C53 1.22(3) . ?
N25 C54 1.37(3) . ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N12 C20 1.481(17) . ?
N11 C24 1.25(2) . ?
N11 C22 1.41(2) . ?
N26 C52 1.45(2) . ?
N26 C54 1.24(2) . ?
N2 C6 1.31(3) . ?
N2 C4 1.40(3) . ?
N29 C58 1.41(2) . ?
N29 C60 1.31(2) . ?
N23 C46 1.423(19) . ?
N23 C48 1.30(2) . ?
N28 H28 0.8800 . ?
N28 C59 1.45(3) . ?
N28 C60 1.35(2) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C32 1.50(2) . ?
N39 H39A 0.9102 . ?
N39 H39B 0.9094 . ?
N39 H39C 0.9105 . ?
N39 C74 1.47(2) . ?
N45 H45A 0.9100 . ?
N45 H45B 0.9100 . ?
N45 H45C 0.9100 . ?
N45 C86 1.56(3) . ?
N1 H1 0.8800 . ?
N1 C6 1.36(3) . ?
N1 C5 1.31(4) . ?
N5 C10 1.38(3) . ?
N5 C12 1.31(3) . ?
N4 H4 0.8800 . ?
N4 C11 1.29(3) . ?
N4 C12 1.40(3) . ?
N41 C82 1.35(2) . ?
N41 C84 1.38(2) . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
N33 C62 1.48(3) . ?
N7 H7 0.8800 . ?
N7 C17 1.40(3) . ?
N7 C18 1.27(3) . ?
N13 H13 0.8800 . ?
N13 C29 1.36(3) . ?
N13 C30 1.31(2) . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
N42 C80 1.51(3) . ?
N37 H37 0.8800 . ?
N37 C77 1.38(3) . ?
N37 C78 1.34(2) . ?
N38 C76 1.33(2) . ?
N38 C78 1.37(3) . ?
N44 C88 1.37(2) . ?
N44 C90 1.34(2) . ?
N17 C34 1.43(2) . ?
N17 C36 1.27(3) . ?
N8 C18 1.35(3) . ?
N8 C16 1.35(2) . ?
N14 C28 1.34(2) . ?
N14 C30 1.33(2) . ?
N16 H16 0.8800 . ?
N16 C36 1.32(2) . ?
N16 C35 1.31(3) . ?
N30 H30A 0.9100 . ?
N30 H30B 0.9100 . ?
N30 C56 1.46(2) . ?
N40 H40 0.8800 . ?
N40 C83 1.35(2) . ?
N40 C84 1.33(2) . ?
N22 H22 0.8800 . ?
N22 C48 1.36(2) . ?
N22 C47 1.40(3) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 C44 1.485(19) . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N27 C50 1.49(2) . ?
N43 H43 0.8800 . ?
N43 C89 1.35(2) . ?
N43 C90 1.37(2) . ?
C46 C47 1.28(2) . ?
C46 C45 1.51(3) . ?
C33 H33D 0.9900 . ?
C33 H33E 0.9900 . ?
C33 C34 1.45(3) . ?
C33 C32 1.43(3) . ?
C44 H44 1.0000 . ?
C44 C43 1.516(18) . ?
C44 C45 1.57(2) . ?
C80 H80 1.0000 . ?
C80 C81 1.50(3) . ?
C80 C79 1.56(2) . ?
C34 C35 1.44(3) . ?
C1 C2 1.537(17) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C28 C27 1.50(3) . ?
C28 C29 1.43(3) . ?
C82 C83 1.36(2) . ?
C82 C81 1.42(3) . ?
C58 C59 1.30(3) . ?
C58 C57 1.46(3) . ?
C83 H83 0.9500 . ?
C32 H32 1.0000 . ?
C32 C31 1.501(17) . ?
C55 C56 1.52(2) . ?
C85 C86 1.51(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.52(3) . ?
C3 C2 1.49(3) . ?
C37 C38 1.559(18) . ?
C20 H20 1.0000 . ?
C20 C21 1.54(2) . ?
C20 C19 1.501(17) . ?
C6 H6 0.9500 . ?
C4 C5 1.41(3) . ?
C61 C62 1.53(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.58(2) . ?
C63 C64 1.47(3) . ?
C14 H14 1.0000 . ?
C14 C13 1.537(18) . ?
C14 C15 1.56(3) . ?
C24 H24 0.9500 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C26 1.52(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.52(2) . ?
C66 H66 0.9500 . ?
C62 H62 1.0000 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.50(3) . ?
C9 C8 1.54(3) . ?
C10 C11 1.39(3) . ?
C11 H11 0.9500 . ?
C64 C65 1.39(2) . ?
C36 H36 0.9500 . ?
C67 C68 1.52(3) . ?
C68 H68 1.0000 . ?
C68 C69 1.50(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.61(2) . ?
C70 C71 1.39(2) . ?
C71 H71 0.9500 . ?
C26 H26 1.0000 . ?
C26 C25 1.531(18) . ?
C73 C74 1.54(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.33(2) . ?
C72 H72 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.37(3) . ?
C74 H74 1.0000 . ?
C74 C75 1.54(2) . ?
C88 C89 1.35(2) . ?
C88 C87 1.53(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.54(3) . ?
C59 H59 0.9500 . ?
C49 C50 1.51(2) . ?
C86 H86 1.0000 . ?
C86 C87 1.48(3) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.52(2) . ?
C76 C77 1.39(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.37(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C52 C53 1.36(3) . ?
C52 C51 1.50(3) . ?
C42 H42 0.9500 . ?
C77 H77 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C89 H89 0.9500 . ?
C78 H78 0.9500 . ?
C38 H38 1.0000 . ?
C38 C39 1.49(2) . ?
C16 C15 1.55(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.49(3) . ?
C45 H45D 0.9900 . ?
C45 H45E 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.60(3) . ?
C39 H39D 0.9900 . ?
C39 H39E 0.9900 . ?
C39 C40 1.48(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C84 H84 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 H56 1.0000 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C60 H60 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C29 H29 0.9500 . ?
C8 H8 1.0000 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C2 H2 1.0000 . ?
C90 H90 0.9500 . ?
C65 H65 0.9500 . ?
Cl4 O43 1.390(14) . ?
Cl4 O44 1.481(14) . ?
Cl4 O46 1.399(14) . ?
Cl4 O45 1.526(13) . ?
Br2 Cl12 0.784(10) . ?
Br2 O77 2.05(2) . ?
Br2 O78 0.98(3) . ?
Br2 O76 1.97(3) . ?
Br2 O75 1.48(3) . ?
Cl12 O77 1.483(19) . ?
Cl12 O78 1.485(19) . ?
Cl12 O76 1.470(19) . ?
Cl12 O75 1.487(19) . ?
Cl2 O37 1.396(13) . ?
Cl2 O35 1.437(9) . ?
Cl2 O38 1.421(13) . ?
Cl2 O36 1.429(14) . ?
Cl9B O64B 1.492(17) . ?
Cl9B O66B 1.470(17) . ?
Cl9B O63B 1.475(18) . ?
Cl9B O65B 1.470(17) . ?
Cl9A O66A 1.47(2) . ?
Cl9A O65A 1.50(2) . ?
Cl9A O64A 1.48(2) . ?
Cl9A O63A 1.50(2) . ?
Cl13 O81 1.482(16) . ?
Cl13 O82 1.437(16) . ?
Cl13 O79 1.461(16) . ?
Cl13 O80 1.440(16) . ?
Cl1 O31 1.426(8) . ?
Cl1 O32 1.431(11) . ?
Cl1 O34 1.417(12) . ?
Cl1 O33 1.433(12) . ?
Cl3 O41 1.441(19) . ?
Cl3 O42 1.442(19) . ?
Cl3 O40 1.483(18) . ?
Cl3 O39 1.416(17) . ?
Cl7A O57A 1.498(19) . ?
Cl7A O58A 1.48(2) . ?
Cl7A O56A 1.501(19) . ?
Cl7A O55A 1.50(2) . ?
Cl7B O56B 1.50(2) . ?
Cl7B O58B 1.42(2) . ?
Cl7B O57B 1.53(2) . ?
Cl7B O55B 1.56(2) . ?
Cl5 O47 1.444(16) . ?
Cl5 O48 1.460(16) . ?
Cl5 O49 1.465(17) . ?
Cl5 O50 1.397(16) . ?
Cl6 O54 1.470(18) . ?
Cl6 O51 1.504(18) . ?
Cl6 O53 1.477(18) . ?
Cl6 O52 1.530(18) . ?
Cl8A O61A 1.491(18) . ?
Cl8A O59A 1.500(18) . ?
Cl8A O60A 1.477(18) . ?
Cl8A O62A 1.461(19) . ?
Cl8B O62B 1.494(19) . ?
Cl8B O60B 1.406(18) . ?
Cl8B O61B 1.55(2) . ?
Cl8B O59B 1.490(18) . ?
Cl11 O72 1.492(17) . ?
Cl11 O71 1.463(15) . ?
Cl11 O73 1.486(17) . ?
Cl11 O74 1.537(18) . ?
Cl10 O68 1.464(19) . ?
Cl10 O67 1.453(19) . ?
Cl10 O69 1.463(19) . ?
Cl10 O70 1.443(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nd15 Nd13 Nd10 145.29(2) . . ?
Nd15 Nd13 Nd11 144.32(2) . . ?
Nd11 Nd13 Nd10 62.609(15) . . ?
Br1 Nd13 Nd15 108.19(3) . . ?
Br1 Nd13 Nd10 53.72(2) . . ?
Br1 Nd13 Nd11 107.48(3) . . ?
O13 Nd13 Nd15 42.89(18) . . ?
O13 Nd13 Nd10 116.8(2) . . ?
O13 Nd13 Nd11 114.03(18) . . ?
O13 Nd13 Br1 122.64(19) . . ?
O18Q Nd13 Nd15 39.88(18) . . ?
O18Q Nd13 Nd10 111.62(18) . . ?
O18Q Nd13 Nd11 173.90(18) . . ?
O18Q Nd13 Br1 68.65(18) . . ?
O18Q Nd13 O13 66.1(3) . . ?
O18Q Nd13 O9 143.0(3) . . ?
O18Q Nd13 O13Q 136.8(3) . . ?
O18Q Nd13 O16Q 138.5(3) . . ?
O9 Nd13 Nd15 114.05(18) . . ?
O9 Nd13 Nd10 100.18(18) . . ?
O9 Nd13 Nd11 42.93(18) . . ?
O9 Nd13 Br1 121.45(19) . . ?
O9 Nd13 O13 115.9(3) . . ?
O14Q Nd13 Nd15 111.58(18) . . ?
O14Q Nd13 Nd10 37.45(18) . . ?
O14Q Nd13 Nd11 81.89(18) . . ?
O14Q Nd13 Br1 68.60(18) . . ?
O14Q Nd13 O13 79.8(3) . . ?
O14Q Nd13 O18Q 92.2(2) . . ?
O14Q Nd13 O9 124.8(3) . . ?
O14Q Nd13 O19Q 145.6(3) . . ?
O14Q Nd13 O13Q 71.9(3) . . ?
O14Q Nd13 O16Q 69.1(3) . . ?
O14Q Nd13 O17Q 136.8(2) . . ?
O19Q Nd13 Nd15 40.05(19) . . ?
O19Q Nd13 Nd10 174.40(19) . . ?
O19Q Nd13 Nd11 111.91(19) . . ?
O19Q Nd13 Br1 129.82(19) . . ?
O19Q Nd13 O13 65.8(3) . . ?
O19Q Nd13 O18Q 73.9(3) . . ?
O19Q Nd13 O9 74.3(3) . . ?
O19Q Nd13 O13Q 138.5(3) . . ?
O19Q Nd13 O16Q 100.5(3) . . ?
O13Q Nd13 Nd15 174.03(18) . . ?
O13Q Nd13 Nd10 36.51(17) . . ?
O13Q Nd13 Nd11 39.58(17) . . ?
O13Q Nd13 Br1 68.18(17) . . ?
O13Q Nd13 O13 143.0(3) . . ?
O13Q Nd13 O9 65.7(2) . . ?
O16Q Nd13 Nd15 111.80(18) . . ?
O16Q Nd13 Nd10 76.10(18) . . ?
O16Q Nd13 Nd11 40.30(18) . . ?
O16Q Nd13 Br1 129.69(18) . . ?
O16Q Nd13 O13 74.1(3) . . ?
O16Q Nd13 O9 66.3(3) . . ?
O16Q Nd13 O13Q 73.8(3) . . ?
O17Q Nd13 Nd15 82.31(18) . . ?
O17Q Nd13 Nd10 110.78(18) . . ?
O17Q Nd13 Nd11 110.99(19) . . ?
O17Q Nd13 Br1 68.20(18) . . ?
O17Q Nd13 O13 125.1(3) . . ?
O17Q Nd13 O18Q 72.4(3) . . ?
O17Q Nd13 O9 79.2(3) . . ?
O17Q Nd13 O19Q 69.5(3) . . ?
O17Q Nd13 O13Q 91.9(3) . . ?
O17Q Nd13 O16Q 145.4(3) . . ?
Nd13 Nd15 Nd1 60.352(15) . . ?
Nd13 Nd15 Nd14 61.205(16) . . ?
Nd1 Nd15 Nd14 55.952(15) . . ?
O13 Nd15 Nd13 42.09(19) . . ?
O13 Nd15 Nd1 97.59(19) . . ?
O13 Nd15 Nd14 97.44(19) . . ?
O13 Nd15 O14W 128.7(4) . . ?
O13 Nd15 N20 68.9(3) . . ?
O13 Nd15 N21 61.2(3) . . ?
O18Q Nd15 Nd13 40.20(18) . . ?
O18Q Nd15 Nd1 34.89(18) . . ?
O18Q Nd15 Nd14 76.05(18) . . ?
O18Q Nd15 O13 65.7(3) . . ?
O18Q Nd15 O12 84.6(3) . . ?
O18Q Nd15 O30 143.2(3) . . ?
O18Q Nd15 O20Q 69.3(3) . . ?
O18Q Nd15 O19Q 73.8(3) . . ?
O18Q Nd15 O14W 147.2(3) . . ?
O18Q Nd15 N20 87.7(3) . . ?
O18Q Nd15 N21 126.9(3) . . ?
O12 Nd15 Nd13 124.7(2) . . ?
O12 Nd15 Nd1 71.0(3) . . ?
O12 Nd15 Nd14 111.1(3) . . ?
O12 Nd15 O13 132.3(3) . . ?
O12 Nd15 O14W 64.1(4) . . ?
O12 Nd15 N20 73.6(4) . . ?
O12 Nd15 N21 131.1(4) . . ?
O30 Nd15 Nd13 114.4(3) . . ?
O30 Nd15 Nd1 116.3(2) . . ?
O30 Nd15 Nd14 67.1(2) . . ?
O30 Nd15 O13 116.7(4) . . ?
O30 Nd15 O12 109.5(4) . . ?
O30 Nd15 O14W 63.1(4) . . ?
O30 Nd15 N20 128.5(4) . . ?
O30 Nd15 N21 69.3(4) . . ?
O20Q Nd15 Nd13 78.8(2) . . ?
O20Q Nd15 Nd1 35.89(19) . . ?
O20Q Nd15 Nd14 34.6(2) . . ?
O20Q Nd15 O13 120.8(3) . . ?
O20Q Nd15 O12 76.7(3) . . ?
O20Q Nd15 O30 80.9(3) . . ?
O20Q Nd15 O19Q 67.2(3) . . ?
O20Q Nd15 O14W 110.0(4) . . ?
O20Q Nd15 N20 143.8(4) . . ?
O20Q Nd15 N21 144.2(3) . . ?
O19Q Nd15 Nd13 39.62(19) . . ?
O19Q Nd15 Nd1 73.91(19) . . ?
O19Q Nd15 Nd14 34.47(18) . . ?
O19Q Nd15 O13 64.9(3) . . ?
O19Q Nd15 O12 142.5(3) . . ?
O19Q Nd15 O30 75.1(3) . . ?
O19Q Nd15 O14W 137.7(4) . . ?
O19Q Nd15 N20 133.9(3) . . ?
O19Q Nd15 N21 85.9(3) . . ?
O14W Nd15 Nd13 169.6(3) . . ?
O14W Nd15 Nd1 130.0(3) . . ?
O14W Nd15 Nd14 123.0(3) . . ?
O14W Nd15 N20 74.7(4) . . ?
O14W Nd15 N21 74.0(4) . . ?
N20 Nd15 Nd13 101.7(2) . . ?
N20 Nd15 Nd1 113.0(3) . . ?
N20 Nd15 Nd14 162.3(3) . . ?
N21 Nd15 Nd13 95.7(2) . . ?
N21 Nd15 Nd1 155.9(2) . . ?
N21 Nd15 Nd14 112.3(3) . . ?
N21 Nd15 N20 71.9(4) . . ?
Nd12 Nd10 Nd13 62.463(15) . . ?
Nd8 Nd10 Nd13 144.95(2) . . ?
Nd8 Nd10 Nd12 143.89(2) . . ?
Br1 Nd10 Nd13 54.41(2) . . ?
Br1 Nd10 Nd12 107.97(3) . . ?
Br1 Nd10 Nd8 108.14(3) . . ?
O15 Nd10 Nd13 100.41(18) . . ?
O15 Nd10 Nd12 43.51(19) . . ?
O15 Nd10 Nd8 114.03(18) . . ?
O15 Nd10 Br1 121.34(18) . . ?
O15 Nd10 O7 116.9(3) . . ?
O7 Nd10 Nd13 115.57(17) . . ?
O7 Nd10 Nd12 113.75(19) . . ?
O7 Nd10 Nd8 42.81(18) . . ?
O7 Nd10 Br1 121.78(18) . . ?
O15Q Nd10 Nd13 75.82(19) . . ?
O15Q Nd10 Nd12 39.40(18) . . ?
O15Q Nd10 Nd8 111.63(18) . . ?
O15Q Nd10 Br1 130.14(19) . . ?
O15Q Nd10 O15 66.1(3) . . ?
O15Q Nd10 O7 74.5(3) . . ?
O15Q Nd10 O14Q 73.2(2) . . ?
O15Q Nd10 O9Q 138.7(3) . . ?
O15Q Nd10 O12Q 99.7(3) . . ?
O14Q Nd10 Nd13 36.48(17) . . ?
O14Q Nd10 Nd12 39.61(17) . . ?
O14Q Nd10 Nd8 174.91(18) . . ?
O14Q Nd10 Br1 68.62(17) . . ?
O14Q Nd10 O15 65.9(2) . . ?
O14Q Nd10 O7 142.1(2) . . ?
O14Q Nd10 O12Q 139.6(2) . . ?
O10Q Nd10 Nd13 112.30(18) . . ?
O10Q Nd10 Nd12 112.18(18) . . ?
O10Q Nd10 Nd8 81.71(19) . . ?
O10Q Nd10 Br1 68.64(18) . . ?
O10Q Nd10 O15 79.0(3) . . ?
O10Q Nd10 O7 124.5(3) . . ?
O10Q Nd10 O15Q 145.1(3) . . ?
O10Q Nd10 O14Q 93.4(3) . . ?
O10Q Nd10 O9Q 71.8(3) . . ?
O10Q Nd10 O12Q 69.6(3) . . ?
O13Q Nd10 Nd13 37.73(18) . . ?
O13Q Nd10 Nd12 81.80(19) . . ?
O13Q Nd10 Nd8 110.71(18) . . ?
O13Q Nd10 Br1 69.36(18) . . ?
O13Q Nd10 O15 125.3(3) . . ?
O13Q Nd10 O7 78.3(2) . . ?
O13Q Nd10 O15Q 69.3(3) . . ?
O13Q Nd10 O14Q 72.2(3) . . ?
O13Q Nd10 O10Q 138.0(3) . . ?
O13Q Nd10 O9Q 92.4(3) . . ?
O13Q Nd10 O12Q 143.7(3) . . ?
O9Q Nd10 Nd13 112.25(18) . . ?
O9Q Nd10 Nd12 174.11(17) . . ?
O9Q Nd10 Nd8 39.48(18) . . ?
O9Q Nd10 Br1 68.95(18) . . ?
O9Q Nd10 O15 142.3(3) . . ?
O9Q Nd10 O7 65.4(3) . . ?
O9Q Nd10 O14Q 137.6(2) . . ?
O9Q Nd10 O12Q 73.1(3) . . ?
O12Q Nd10 Nd13 174.61(18) . . ?
O12Q Nd10 Nd12 112.16(17) . . ?
O12Q Nd10 Nd8 39.44(18) . . ?
O12Q Nd10 Br1 130.13(18) . . ?
O12Q Nd10 O15 74.8(3) . . ?
O12Q Nd10 O7 65.4(3) . . ?
Nd13 Nd12 Nd11 55.980(15) . . ?
Nd10 Nd12 Nd13 60.240(15) . . ?
Nd10 Nd12 Nd11 61.194(15) . . ?
O14 Nd12 Nd13 71.71(18) . . ?
O14 Nd12 Nd10 127.1(2) . . ?
O14 Nd12 Nd11 108.9(2) . . ?
O14 Nd12 O15 135.9(3) . . ?
O14 Nd12 O12W 61.8(3) . . ?
O14 Nd12 N23 74.6(3) . . ?
O14 Nd12 N24 132.2(3) . . ?
O15 Nd12 Nd13 96.51(16) . . ?
O15 Nd12 Nd10 41.43(16) . . ?
O15 Nd12 Nd11 97.25(17) . . ?
O15 Nd12 O12W 126.2(4) . . ?
O12W Nd12 Nd13 131.5(3) . . ?
O12W Nd12 Nd10 167.4(4) . . ?
O12W Nd12 Nd11 127.3(4) . . ?
O15Q Nd12 Nd13 74.12(18) . . ?
O15Q Nd12 Nd10 39.40(18) . . ?
O15Q Nd12 Nd11 34.92(19) . . ?
O15Q Nd12 O14 141.8(3) . . ?
O15Q Nd12 O15 64.5(3) . . ?
O15Q Nd12 O12W 140.8(4) . . ?
O15Q Nd12 O14Q 73.5(3) . . ?
O15Q Nd12 N23 135.2(3) . . ?
O15Q Nd12 N24 84.8(3) . . ?
O14Q Nd12 Nd13 34.71(17) . . ?
O14Q Nd12 Nd10 39.94(18) . . ?
O14Q Nd12 Nd11 75.78(17) . . ?
O14Q Nd12 O14 87.7(3) . . ?
O14Q Nd12 O15 64.6(2) . . ?
O14Q Nd12 O12W 145.4(3) . . ?
O14Q Nd12 N23 87.3(4) . . ?
O14Q Nd12 N24 125.7(3) . . ?
O28 Nd12 Nd13 115.2(3) . . ?
O28 Nd12 Nd10 117.3(3) . . ?
O28 Nd12 Nd11 67.8(3) . . ?
O28 Nd12 O14 101.6(4) . . ?
O28 Nd12 O15 121.3(4) . . ?
O28 Nd12 O12W 64.6(5) . . ?
O28 Nd12 O15Q 77.9(4) . . ?
O28 Nd12 O14Q 143.5(3) . . ?
O28 Nd12 O16Q 79.2(3) . . ?
O28 Nd12 N23 129.2(4) . . ?
O28 Nd12 N24 72.5(4) . . ?
O16Q Nd12 Nd13 36.12(18) . . ?
O16Q Nd12 Nd10 79.08(19) . . ?
O16Q Nd12 Nd11 34.78(18) . . ?
O16Q Nd12 O14 74.4(3) . . ?
O16Q Nd12 O15 120.5(2) . . ?
O16Q Nd12 O12W 113.2(4) . . ?
O16Q Nd12 O15Q 67.9(3) . . ?
O16Q Nd12 O14Q 69.3(3) . . ?
O16Q Nd12 N23 141.6(3) . . ?
O16Q Nd12 N24 144.2(4) . . ?
N23 Nd12 Nd13 111.4(3) . . ?
N23 Nd12 Nd10 102.6(3) . . ?
N23 Nd12 Nd11 162.5(3) . . ?
N23 Nd12 O15 70.7(3) . . ?
N23 Nd12 O12W 69.9(5) . . ?
N24 Nd12 Nd13 154.7(3) . . ?
N24 Nd12 Nd10 94.6(3) . . ?
N24 Nd12 Nd11 111.8(3) . . ?
N24 Nd12 O15 61.2(3) . . ?
N24 Nd12 O12W 73.8(4) . . ?
N24 Nd12 N23 74.2(4) . . ?
Nd2 Nd4 Nd7 144.20(2) . . ?
Nd6 Nd4 Nd7 62.684(17) . . ?
Nd6 Nd4 Nd2 145.44(2) . . ?
Br1 Nd4 Nd7 53.71(2) . . ?
Br1 Nd4 Nd2 107.12(3) . . ?
Br1 Nd4 Nd6 107.44(3) . . ?
O2Q Nd4 Nd7 111.71(19) . . ?
O2Q Nd4 Nd2 81.35(19) . . ?
O2Q Nd4 Nd6 111.47(19) . . ?
O2Q Nd4 Br1 68.80(18) . . ?
O2Q Nd4 O19 80.0(3) . . ?
O2Q Nd4 O1Q 71.8(3) . . ?
O2Q Nd4 O3 124.1(3) . . ?
O2Q Nd4 O7Q 146.2(3) . . ?
O2Q Nd4 O6Q 92.7(3) . . ?
O2Q Nd4 O4Q 68.6(3) . . ?
O2Q Nd4 O5Q 137.3(3) . . ?
O19 Nd4 Nd7 100.0(2) . . ?
O19 Nd4 Nd2 115.4(2) . . ?
O19 Nd4 Nd6 42.3(2) . . ?
O19 Nd4 Br1 121.72(19) . . ?
O19 Nd4 O3 116.7(3) . . ?
O19 Nd4 O7Q 66.2(3) . . ?
O1Q Nd4 Nd7 110.74(18) . . ?
O1Q Nd4 Nd2 39.64(17) . . ?
O1Q Nd4 Nd6 173.25(19) . . ?
O1Q Nd4 Br1 67.78(18) . . ?
O1Q Nd4 O19 144.1(3) . . ?
O1Q Nd4 O3 65.8(3) . . ?
O1Q Nd4 O7Q 138.6(3) . . ?
O1Q Nd4 O4Q 73.3(3) . . ?
O3 Nd4 Nd7 116.3(2) . . ?
O3 Nd4 Nd2 42.8(2) . . ?
O3 Nd4 Nd6 114.9(2) . . ?
O3 Nd4 Br1 121.6(2) . . ?
O7Q Nd4 Nd7 75.5(2) . . ?
O7Q Nd4 Nd2 112.7(2) . . ?
O7Q Nd4 Nd6 40.5(2) . . ?
O7Q Nd4 Br1 129.1(2) . . ?
O7Q Nd4 O3 74.7(3) . . ?
O6Q Nd4 Nd7 36.4(2) . . ?
O6Q Nd4 Nd2 173.47(19) . . ?
O6Q Nd4 Nd6 39.77(17) . . ?
O6Q Nd4 Br1 67.91(17) . . ?
O6Q Nd4 O19 65.8(3) . . ?
O6Q Nd4 O1Q 135.7(3) . . ?
O6Q Nd4 O3 143.2(3) . . ?
O6Q Nd4 O7Q 73.8(3) . . ?
O6Q Nd4 O4Q 140.0(3) . . ?
O4Q Nd4 Nd7 175.9(2) . . ?
O4Q Nd4 Nd2 39.7(2) . . ?
O4Q Nd4 Nd6 113.3(2) . . ?
O4Q Nd4 Br1 129.0(2) . . ?
O4Q Nd4 O19 76.0(3) . . ?
O4Q Nd4 O3 65.6(3) . . ?
O4Q Nd4 O7Q 101.9(3) . . ?
O5Q Nd4 Nd7 37.12(18) . . ?
O5Q Nd4 Nd2 111.11(19) . . ?
O5Q Nd4 Nd6 81.76(19) . . ?
O5Q Nd4 Br1 68.51(18) . . ?
O5Q Nd4 O19 124.0(3) . . ?
O5Q Nd4 O1Q 91.9(3) . . ?
O5Q Nd4 O3 79.5(3) . . ?
O5Q Nd4 O7Q 68.4(3) . . ?
O5Q Nd4 O6Q 71.5(3) . . ?
O5Q Nd4 O4Q 145.1(3) . . ?
Nd14 Nd1 Nd13 62.248(16) . . ?
Nd14 Nd1 Nd3 144.85(2) . . ?
Nd3 Nd1 Nd13 145.44(2) . . ?
Br1 Nd1 Nd13 54.19(2) . . ?
Br1 Nd1 Nd14 107.37(3) . . ?
Br1 Nd1 Nd3 107.77(3) . . ?
O2Q Nd1 Nd13 112.78(18) . . ?
O2Q Nd1 Nd14 174.98(18) . . ?
O2Q Nd1 Nd3 39.21(19) . . ?
O2Q Nd1 Br1 68.8(2) . . ?
O2Q Nd1 O11 65.1(3) . . ?
O2Q Nd1 O1 141.6(3) . . ?
O18Q Nd1 Nd13 37.33(18) . . ?
O18Q Nd1 Nd14 81.54(18) . . ?
O18Q Nd1 Nd3 111.97(18) . . ?
O18Q Nd1 Br1 69.07(18) . . ?
O18Q Nd1 O2Q 93.9(3) . . ?
O18Q Nd1 O11 80.0(3) . . ?
O18Q Nd1 O20Q 68.8(3) . . ?
O18Q Nd1 O1 124.4(3) . . ?
O18Q Nd1 O3Q 145.5(3) . . ?
O18Q Nd1 O17Q 72.1(3) . . ?
O1Q Nd1 Nd13 111.43(18) . . ?
O1Q Nd1 Nd14 110.39(19) . . ?
O1Q Nd1 Nd3 81.91(19) . . ?
O1Q Nd1 Br1 68.75(18) . . ?
O1Q Nd1 O2Q 71.6(3) . . ?
O1Q Nd1 O18Q 137.8(3) . . ?
O1Q Nd1 O11 124.0(3) . . ?
O1Q Nd1 O20Q 144.2(3) . . ?
O1Q Nd1 O1 78.7(3) . . ?
O1Q Nd1 O3Q 68.9(3) . . ?
O1Q Nd1 O17Q 91.5(3) . . ?
O11 Nd1 Nd13 117.0(2) . . ?
O11 Nd1 Nd14 115.9(2) . . ?
O11 Nd1 Nd3 42.1(2) . . ?
O11 Nd1 Br1 121.4(2) . . ?
O11 Nd1 O1 116.7(3) . . ?
O20Q Nd1 Nd13 75.35(19) . . ?
O20Q Nd1 Nd14 39.7(2) . . ?
O20Q Nd1 Nd3 113.0(2) . . ?
O20Q Nd1 Br1 129.44(19) . . ?
O20Q Nd1 O2Q 140.2(3) . . ?
O20Q Nd1 O11 76.5(3) . . ?
O20Q Nd1 O1 65.5(3) . . ?
O1 Nd1 Nd13 100.29(18) . . ?
O1 Nd1 Nd14 42.98(18) . . ?
O1 Nd1 Nd3 113.80(18) . . ?
O1 Nd1 Br1 121.88(19) . . ?
O3Q Nd1 Nd13 174.6(2) . . ?
O3Q Nd1 Nd14 112.4(2) . . ?
O3Q Nd1 Nd3 39.7(2) . . ?
O3Q Nd1 Br1 129.3(2) . . ?
O3Q Nd1 O2Q 72.5(3) . . ?
O3Q Nd1 O11 65.5(3) . . ?
O3Q Nd1 O20Q 101.2(3) . . ?
O3Q Nd1 O1 74.4(3) . . ?
O3Q Nd1 O17Q 138.7(3) . . ?
O17Q Nd1 Nd13 36.65(17) . . ?
O17Q Nd1 Nd14 39.60(17) . . ?
O17Q Nd1 Nd3 173.19(18) . . ?
O17Q Nd1 Br1 68.07(17) . . ?
O17Q Nd1 O2Q 136.8(3) . . ?
O17Q Nd1 O11 144.6(3) . . ?
O17Q Nd1 O20Q 73.4(3) . . ?
O17Q Nd1 O1 66.0(3) . . ?
Nd13 Nd14 Nd15 56.033(15) . . ?
Nd1 Nd14 Nd13 60.599(15) . . ?
Nd1 Nd14 Nd15 61.733(16) . . ?
O29 Nd14 Nd13 112.4(2) . . ?
O29 Nd14 Nd15 69.5(2) . . ?
O29 Nd14 Nd1 123.3(3) . . ?
O29 Nd14 O10 92.4(4) . . ?
O29 Nd14 O13W 63.7(4) . . ?
O29 Nd14 O20Q 82.9(3) . . ?
O29 Nd14 O1 127.9(4) . . ?
O29 Nd14 O19Q 77.0(3) . . ?
O29 Nd14 O17Q 144.5(3) . . ?
O29 Nd14 N3 76.3(4) . . ?
O29 Nd14 N2 127.2(5) . . ?
O10 Nd14 Nd13 71.88(18) . . ?
O10 Nd14 Nd15 108.0(2) . . ?
O10 Nd14 Nd1 128.07(18) . . ?
O10 Nd14 O13W 64.4(4) . . ?
O10 Nd14 O1 138.0(3) . . ?
O10 Nd14 N3 133.0(4) . . ?
O10 Nd14 N2 76.5(4) . . ?
O13W Nd14 Nd13 135.6(3) . . ?
O13W Nd14 Nd15 131.8(3) . . ?
O13W Nd14 Nd1 161.5(3) . . ?
O20Q Nd14 Nd13 74.41(19) . . ?
O20Q Nd14 Nd15 34.6(2) . . ?
O20Q Nd14 Nd1 40.4(2) . . ?
O20Q Nd14 O10 141.1(3) . . ?
O20Q Nd14 O13W 140.8(4) . . ?
O20Q Nd14 O1 65.6(3) . . ?
O20Q Nd14 N3 83.4(4) . . ?
O20Q Nd14 N2 135.5(4) . . ?
O1 Nd14 Nd13 98.23(17) . . ?
O1 Nd14 Nd15 98.13(18) . . ?
O1 Nd14 Nd1 42.41(17) . . ?
O1 Nd14 O13W 119.1(4) . . ?
O1 Nd14 N3 60.5(3) . . ?
O19Q Nd14 Nd13 35.43(19) . . ?
O19Q Nd14 Nd15 34.78(19) . . ?
O19Q Nd14 Nd1 78.97(19) . . ?
O19Q Nd14 O10 73.8(3) . . ?
O19Q Nd14 O13W 119.4(4) . . ?
O19Q Nd14 O20Q 67.5(3) . . ?
O19Q Nd14 O1 121.3(3) . . ?
O19Q Nd14 O17Q 69.2(3) . . ?
O19Q Nd14 N3 142.5(4) . . ?
O19Q Nd14 N2 142.3(5) . . ?
O17Q Nd14 Nd13 35.25(18) . . ?
O17Q Nd14 Nd15 76.41(18) . . ?
O17Q Nd14 Nd1 40.06(18) . . ?
O17Q Nd14 O10 88.6(3) . . ?
O17Q Nd14 O13W 144.6(4) . . ?
O17Q Nd14 O20Q 74.4(3) . . ?
O17Q Nd14 O1 65.9(2) . . ?
O17Q Nd14 N3 126.5(3) . . ?
O17Q Nd14 N2 87.5(4) . . ?
N3 Nd14 Nd13 154.6(3) . . ?
N3 Nd14 Nd15 110.0(4) . . ?
N3 Nd14 Nd1 94.4(3) . . ?
N3 Nd14 O13W 69.8(5) . . ?
N2 Nd14 Nd13 112.4(4) . . ?
N2 Nd14 Nd15 163.0(4) . . ?
N2 Nd14 Nd1 102.3(4) . . ?
N2 Nd14 O13W 65.1(5) . . ?
N2 Nd14 O1 69.9(4) . . ?
N2 Nd14 N3 75.2(6) . . ?
Nd13 Nd11 Nd10 60.380(15) . . ?
Nd13 Nd11 Nd12 61.336(15) . . ?
Nd10 Nd11 Nd12 56.264(15) . . ?
O27 Nd11 Nd13 122.5(3) . . ?
O27 Nd11 Nd10 112.3(2) . . ?
O27 Nd11 Nd12 69.0(2) . . ?
O27 Nd11 O9 128.3(3) . . ?
O27 Nd11 O15Q 76.7(3) . . ?
O27 Nd11 O8 90.7(4) . . ?
O27 Nd11 O11W 64.7(4) . . ?
O27 Nd11 O16Q 82.0(3) . . ?
O27 Nd11 N15 77.6(4) . . ?
O27 Nd11 N14 130.5(4) . . ?
O9 Nd11 Nd13 41.98(18) . . ?
O9 Nd11 Nd10 97.27(17) . . ?
O9 Nd11 Nd12 97.64(18) . . ?
O9 Nd11 O11W 119.5(4) . . ?
O9 Nd11 N15 60.9(3) . . ?
O9 Nd11 N14 69.2(3) . . ?
O15Q Nd11 Nd13 78.45(18) . . ?
O15Q Nd11 Nd10 35.63(18) . . ?
O15Q Nd11 Nd12 34.62(18) . . ?
O15Q Nd11 O9 120.4(3) . . ?
O15Q Nd11 O8 73.6(3) . . ?
O15Q Nd11 O11W 120.0(4) . . ?
O15Q Nd11 O16Q 67.0(3) . . ?
O15Q Nd11 N15 144.0(3) . . ?
O15Q Nd11 N14 140.5(3) . . ?
O8 Nd11 Nd13 129.6(2) . . ?
O8 Nd11 Nd10 72.7(2) . . ?
O8 Nd11 Nd12 107.4(2) . . ?
O8 Nd11 O9 139.6(3) . . ?
O8 Nd11 O11W 63.3(4) . . ?
O8 Nd11 N15 131.4(3) . . ?
O8 Nd11 N14 77.6(4) . . ?
O13Q Nd11 Nd13 40.47(17) . . ?
O13Q Nd11 Nd10 34.51(17) . . ?
O13Q Nd11 Nd12 76.17(19) . . ?
O13Q Nd11 O27 143.6(3) . . ?
O13Q Nd11 O9 65.7(2) . . ?
O13Q Nd11 O15Q 68.6(3) . . ?
O13Q Nd11 O8 89.9(3) . . ?
O13Q Nd11 O11W 144.2(3) . . ?
O13Q Nd11 O16Q 74.8(3) . . ?
O13Q Nd11 N15 126.6(3) . . ?
O13Q Nd11 N14 85.1(4) . . ?
O11W Nd11 Nd13 161.5(4) . . ?
O11W Nd11 Nd10 135.7(4) . . ?
O11W Nd11 Nd12 132.3(3) . . ?
O11W Nd11 N14 67.1(4) . . ?
O16Q Nd11 Nd13 40.54(18) . . ?
O16Q Nd11 Nd10 74.53(18) . . ?
O16Q Nd11 Nd12 34.18(19) . . ?
O16Q Nd11 O9 65.7(3) . . ?
O16Q Nd11 O8 140.6(3) . . ?
O16Q Nd11 O11W 140.9(3) . . ?
O16Q Nd11 N15 84.8(3) . . ?
O16Q Nd11 N14 134.8(4) . . ?
N15 Nd11 Nd13 94.8(3) . . ?
N15 Nd11 Nd10 155.1(3) . . ?
N15 Nd11 Nd12 111.5(3) . . ?
N15 Nd11 O11W 69.2(4) . . ?
N15 Nd11 N14 75.4(4) . . ?
N14 Nd11 Nd13 100.6(3) . . ?
N14 Nd11 Nd10 109.6(3) . . ?
N14 Nd11 Nd12 160.5(3) . . ?
Nd9 Nd7 Nd10 62.591(16) . . ?
Nd9 Nd7 Nd5 144.46(2) . . ?
Nd5 Nd7 Nd10 144.68(2) . . ?
Br1 Nd7 Nd10 53.69(2) . . ?
Br1 Nd7 Nd9 107.38(3) . . ?
Br1 Nd7 Nd5 108.16(3) . . ?
O5 Nd7 Nd10 115.9(2) . . ?
O5 Nd7 Nd9 113.7(2) . . ?
O5 Nd7 Nd5 43.1(2) . . ?
O5 Nd7 Br1 122.3(2) . . ?
O17 Nd7 Nd10 100.3(2) . . ?
O17 Nd7 Nd9 43.3(2) . . ?
O17 Nd7 Nd5 114.6(2) . . ?
O17 Nd7 Br1 120.9(2) . . ?
O17 Nd7 O5 116.8(3) . . ?
O10Q Nd7 Nd10 36.65(17) . . ?
O10Q Nd7 Nd9 39.76(17) . . ?
O10Q Nd7 Nd5 174.16(18) . . ?
O10Q Nd7 Br1 67.93(17) . . ?
O10Q Nd7 O5 142.5(3) . . ?
O10Q Nd7 O17 65.6(3) . . ?
O9Q Nd7 Nd10 37.30(18) . . ?
O9Q Nd7 Nd9 81.30(18) . . ?
O9Q Nd7 Nd5 111.24(18) . . ?
O9Q Nd7 Br1 69.06(18) . . ?
O9Q Nd7 O5 78.9(3) . . ?
O9Q Nd7 O17 124.6(3) . . ?
O9Q Nd7 O10Q 71.9(2) . . ?
O9Q Nd7 O8Q 144.8(3) . . ?
O9Q Nd7 O11Q 68.7(3) . . ?
O9Q Nd7 O6Q 137.8(3) . . ?
O9Q Nd7 O5Q 92.9(3) . . ?
O8Q Nd7 Nd10 175.0(2) . . ?
O8Q Nd7 Nd9 112.4(2) . . ?
O8Q Nd7 Nd5 39.9(2) . . ?
O8Q Nd7 Br1 130.0(2) . . ?
O8Q Nd7 O5 65.9(3) . . ?
O8Q Nd7 O17 75.0(3) . . ?
O8Q Nd7 O10Q 139.2(3) . . ?
O8Q Nd7 O11Q 100.6(3) . . ?
O8Q Nd7 O5Q 73.3(3) . . ?
O11Q Nd7 Nd10 75.88(18) . . ?
O11Q Nd7 Nd9 39.8(2) . . ?
O11Q Nd7 Nd5 112.0(2) . . ?
O11Q Nd7 Br1 129.47(18) . . ?
O11Q Nd7 O5 74.2(3) . . ?
O11Q Nd7 O17 66.5(3) . . ?
O11Q Nd7 O10Q 73.6(3) . . ?
O11Q Nd7 O5Q 139.0(3) . . ?
O6Q Nd7 Nd10 111.71(19) . . ?
O6Q Nd7 Nd9 111.63(19) . . ?
O6Q Nd7 Nd5 81.93(18) . . ?
O6Q Nd7 Br1 68.77(19) . . ?
O6Q Nd7 O5 125.0(3) . . ?
O6Q Nd7 O17 78.7(3) . . ?
O6Q Nd7 O10Q 92.5(3) . . ?
O6Q Nd7 O8Q 69.2(3) . . ?
O6Q Nd7 O11Q 145.2(3) . . ?
O6Q Nd7 O5Q 71.8(3) . . ?
O5Q Nd7 Nd10 111.68(19) . . ?
O5Q Nd7 Nd9 173.95(19) . . ?
O5Q Nd7 Nd5 39.64(19) . . ?
O5Q Nd7 Br1 68.78(19) . . ?
O5Q Nd7 O5 66.3(3) . . ?
O5Q Nd7 O17 142.6(3) . . ?
O5Q Nd7 O10Q 136.7(3) . . ?
Nd10 Nd8 Nd7 60.543(15) . . ?
O25 Nd8 Nd10 115.1(6) . . ?
O25 Nd8 Nd7 114.8(6) . . ?
O25 Nd8 O7 119.3(6) . . ?
O25 Nd8 O7W 64.6(7) . . ?
O25 Nd8 N12 70.3(6) . . ?
O25 Nd8 N11 127.6(7) . . ?
O6 Nd8 Nd10 127.6(2) . . ?
O6 Nd8 Nd7 72.3(2) . . ?
O6 Nd8 O25 104.1(6) . . ?
O6 Nd8 O7 135.1(3) . . ?
O6 Nd8 O7W 65.2(5) . . ?
O6 Nd8 N12 131.9(4) . . ?
O6 Nd8 N11 73.9(4) . . ?
O7 Nd8 Nd10 42.5(2) . . ?
O7 Nd8 Nd7 97.74(19) . . ?
O7 Nd8 N12 61.2(3) . . ?
O7 Nd8 N11 70.8(3) . . ?
O9Q Nd8 Nd10 40.24(17) . . ?
O9Q Nd8 Nd7 34.63(18) . . ?
O9Q Nd8 O25 142.1(6) . . ?
O9Q Nd8 O6 87.7(3) . . ?
O9Q Nd8 O7 65.8(3) . . ?
O9Q Nd8 O7W 148.6(5) . . ?
O9Q Nd8 O11Q 69.0(3) . . ?
O9Q Nd8 N12 126.9(3) . . ?
O9Q Nd8 N11 90.2(4) . . ?
O12Q Nd8 Nd10 40.60(18) . . ?
O12Q Nd8 Nd7 75.09(19) . . ?
O12Q Nd8 O25 74.5(6) . . ?
O12Q Nd8 O6 143.1(3) . . ?
O12Q Nd8 O7 66.1(3) . . ?
O12Q Nd8 O9Q 74.8(3) . . ?
O12Q Nd8 O7W 136.6(5) . . ?
O12Q Nd8 O11Q 68.3(3) . . ?
O12Q Nd8 N12 83.3(3) . . ?
O12Q Nd8 N11 136.8(3) . . ?
O7W Nd8 Nd10 164.1(5) . . ?
O7W Nd8 Nd7 135.0(5) . . ?
O7W Nd8 O7 122.5(5) . . ?
O7W Nd8 N12 69.9(6) . . ?
O7W Nd8 N11 67.9(6) . . ?
O8W Nd8 Nd10 126.0(6) . . ?
O8W Nd8 Nd7 115.0(6) . . ?
O8W Nd8 O25 11.6(8) . . ?
O8W Nd8 O6 93.0(6) . . ?
O8W Nd8 O7 129.2(6) . . ?
O8W Nd8 O9Q 146.9(6) . . ?
O8W Nd8 O12Q 85.4(6) . . ?
O8W Nd8 O7W 55.5(7) . . ?
O8W Nd8 O11Q 79.3(6) . . ?
O8W Nd8 N12 75.1(7) . . ?
O8W Nd8 N11 121.8(7) . . ?
O11Q Nd8 Nd10 79.3(2) . . ?
O11Q Nd8 Nd7 35.8(2) . . ?
O11Q Nd8 O25 79.3(6) . . ?
O11Q Nd8 O6 75.1(3) . . ?
O11Q Nd8 O7 121.8(3) . . ?
O11Q Nd8 O7W 115.4(5) . . ?
O11Q Nd8 N12 143.0(3) . . ?
O11Q Nd8 N11 143.1(4) . . ?
N12 Nd8 Nd10 94.7(2) . . ?
N12 Nd8 Nd7 154.9(3) . . ?
N12 Nd8 N11 73.8(4) . . ?
N11 Nd8 Nd10 104.6(3) . . ?
N11 Nd8 Nd7 114.0(3) . . ?
Nd4 Nd3 Nd2 55.852(16) . . ?
Nd1 Nd3 Nd4 60.477(16) . . ?
Nd1 Nd3 Nd2 60.992(16) . . ?
O2Q Nd3 Nd4 34.53(19) . . ?
O2Q Nd3 Nd1 40.21(19) . . ?
O2Q Nd3 Nd2 75.4(2) . . ?
O2Q Nd3 O2W 147.0(4) . . ?
O2Q Nd3 O11 64.9(3) . . ?
O2Q Nd3 O20 85.7(3) . . ?
O2Q Nd3 O22 142.3(3) . . ?
O2Q Nd3 O4Q 69.2(3) . . ?
O2Q Nd3 O3Q 73.3(3) . . ?
O2Q Nd3 N18 124.3(4) . . ?
O2Q Nd3 N17 84.0(4) . . ?
O2W Nd3 Nd4 133.3(3) . . ?
O2W Nd3 Nd1 165.7(3) . . ?
O2W Nd3 Nd2 127.4(3) . . ?
O2W Nd3 N18 72.3(4) . . ?
O2W Nd3 N17 73.5(4) . . ?
O11 Nd3 Nd4 96.50(19) . . ?
O11 Nd3 Nd1 40.93(19) . . ?
O11 Nd3 Nd2 96.5(2) . . ?
O11 Nd3 O2W 125.3(4) . . ?
O11 Nd3 N18 59.6(3) . . ?
O11 Nd3 N17 69.6(4) . . ?
O20 Nd3 Nd4 70.3(2) . . ?
O20 Nd3 Nd1 125.5(2) . . ?
O20 Nd3 Nd2 108.8(2) . . ?
O20 Nd3 O2W 65.4(4) . . ?
O20 Nd3 O11 134.9(3) . . ?
O20 Nd3 N18 132.4(5) . . ?
O20 Nd3 N17 74.2(4) . . ?
O22 Nd3 Nd4 116.1(3) . . ?
O22 Nd3 Nd1 113.9(2) . . ?
O22 Nd3 Nd2 66.9(3) . . ?
O22 Nd3 O2W 66.1(4) . . ?
O22 Nd3 O11 116.8(3) . . ?
O22 Nd3 O20 107.5(3) . . ?
O22 Nd3 N18 72.5(5) . . ?
O22 Nd3 N17 133.3(5) . . ?
O4Q Nd3 Nd4 36.33(19) . . ?
O4Q Nd3 Nd1 78.8(2) . . ?
O4Q Nd3 Nd2 34.1(2) . . ?
O4Q Nd3 O2W 114.7(4) . . ?
O4Q Nd3 O11 119.7(3) . . ?
O4Q Nd3 O20 74.9(3) . . ?
O4Q Nd3 O22 80.2(3) . . ?
O4Q Nd3 O3Q 66.4(3) . . ?
O4Q Nd3 N18 145.9(5) . . ?
O4Q Nd3 N17 140.1(4) . . ?
O3Q Nd3 Nd4 73.5(2) . . ?
O3Q Nd3 Nd1 39.5(2) . . ?
O3Q Nd3 Nd2 34.0(2) . . ?
O3Q Nd3 O2W 139.5(4) . . ?
O3Q Nd3 O11 64.5(3) . . ?
O3Q Nd3 O20 140.4(3) . . ?
O3Q Nd3 O22 74.7(3) . . ?
O3Q Nd3 N18 86.7(5) . . ?
O3Q Nd3 N17 133.9(4) . . ?
N18 Nd3 Nd4 154.4(3) . . ?
N18 Nd3 Nd1 93.9(3) . . ?
N18 Nd3 Nd2 113.9(5) . . ?
N18 Nd3 N17 73.7(6) . . ?
N17 Nd3 Nd4 108.4(4) . . ?
N17 Nd3 Nd1 99.6(3) . . ?
N17 Nd3 Nd2 158.7(3) . . ?
Nd4 Nd2 Nd1 60.768(15) . . ?
Nd4 Nd2 Nd3 61.439(17) . . ?
Nd1 Nd2 Nd3 56.209(15) . . ?
O1Q Nd2 Nd4 40.22(19) . . ?
O1Q Nd2 Nd1 35.0(2) . . ?
O1Q Nd2 Nd3 76.1(2) . . ?
O1Q Nd2 O2 90.0(3) . . ?
O1Q Nd2 O3 65.1(3) . . ?
O1Q Nd2 O1W 144.0(4) . . ?
O1Q Nd2 N6 125.0(4) . . ?
O1Q Nd2 N5 83.4(4) . . ?
O2 Nd2 Nd4 129.4(2) . . ?
O2 Nd2 Nd1 72.4(2) . . ?
O2 Nd2 Nd3 107.4(3) . . ?
O2 Nd2 O3 139.7(3) . . ?
O2 Nd2 O1W 65.2(4) . . ?
O2 Nd2 N6 132.2(4) . . ?
O2 Nd2 N5 77.5(5) . . ?
O21 Nd2 Nd4 122.9(3) . . ?
O21 Nd2 Nd1 112.2(3) . . ?
O21 Nd2 Nd3 69.3(3) . . ?
O21 Nd2 O1Q 143.8(3) . . ?
O21 Nd2 O2 90.6(4) . . ?
O21 Nd2 O3 128.4(3) . . ?
O21 Nd2 O1W 66.1(4) . . ?
O21 Nd2 O4Q 82.3(3) . . ?
O21 Nd2 O3Q 76.7(3) . . ?
O21 Nd2 N6 78.8(4) . . ?
O21 Nd2 N5 131.8(4) . . ?
O3 Nd2 Nd4 41.3(2) . . ?
O3 Nd2 Nd1 97.2(2) . . ?
O3 Nd2 Nd3 97.1(2) . . ?
O3 Nd2 O1W 117.3(4) . . ?
O3 Nd2 N6 60.0(4) . . ?
O1W Nd2 Nd4 158.6(4) . . ?
O1W Nd2 Nd1 137.4(4) . . ?
O1W Nd2 Nd3 134.4(3) . . ?
O4Q Nd2 Nd4 40.7(2) . . ?
O4Q Nd2 Nd1 74.78(19) . . ?
O4Q Nd2 Nd3 34.2(2) . . ?
O4Q Nd2 O1Q 74.7(3) . . ?
O4Q Nd2 O2 140.7(3) . . ?
O4Q Nd2 O3 65.2(3) . . ?
O4Q Nd2 O1W 140.8(4) . . ?
O4Q Nd2 N6 84.3(4) . . ?
O4Q Nd2 N5 134.1(4) . . ?
O3Q Nd2 Nd4 78.5(2) . . ?
O3Q Nd2 Nd1 35.51(19) . . ?
O3Q Nd2 Nd3 34.4(2) . . ?
O3Q Nd2 O1Q 68.8(3) . . ?
O3Q Nd2 O2 73.8(3) . . ?
O3Q Nd2 O3 119.7(3) . . ?
O3Q Nd2 O1W 122.8(5) . . ?
O3Q Nd2 O4Q 66.9(3) . . ?
O3Q Nd2 N6 144.2(4) . . ?
O3Q Nd2 N5 139.6(5) . . ?
N6 Nd2 Nd4 93.7(4) . . ?
N6 Nd2 Nd1 154.4(4) . . ?
N6 Nd2 Nd3 111.7(4) . . ?
N6 Nd2 O1W 68.0(5) . . ?
N5 Nd2 Nd4 99.2(3) . . ?
N5 Nd2 Nd1 108.3(4) . . ?
N5 Nd2 Nd3 158.9(3) . . ?
N5 Nd2 O3 69.0(4) . . ?
N5 Nd2 O1W 66.5(5) . . ?
N5 Nd2 N6 76.0(6) . . ?
Nd7 Nd9 Nd10 60.336(15) . . ?
O17 Nd9 Nd10 96.77(19) . . ?
O17 Nd9 Nd7 41.72(19) . . ?
O17 Nd9 N27 60.6(3) . . ?
O10Q Nd9 Nd10 34.87(17) . . ?
O10Q Nd9 Nd7 40.04(17) . . ?
O10Q Nd9 O17 64.7(3) . . ?
O10Q Nd9 O12Q 69.6(3) . . ?
O10Q Nd9 O16 88.4(3) . . ?
O10Q Nd9 O9W 141.4(5) . . ?
O10Q Nd9 O10W 145.2(4) . . ?
O10Q Nd9 O11Q 74.0(3) . . ?
O10Q Nd9 N26 83.5(4) . . ?
O10Q Nd9 N27 125.2(3) . . ?
O12Q Nd9 Nd10 36.26(18) . . ?
O12Q Nd9 Nd7 79.15(17) . . ?
O12Q Nd9 O17 120.9(3) . . ?
O12Q Nd9 O16 72.0(3) . . ?
O12Q Nd9 O9W 80.0(5) . . ?
O12Q Nd9 O10W 115.5(5) . . ?
O12Q Nd9 O11Q 67.5(3) . . ?
O12Q Nd9 N26 139.2(4) . . ?
O12Q Nd9 N27 143.9(4) . . ?
O16 Nd9 Nd10 70.79(19) . . ?
O16 Nd9 Nd7 127.55(19) . . ?
O16 Nd9 O17 138.4(3) . . ?
O16 Nd9 O9W 104.6(6) . . ?
O16 Nd9 O10W 63.4(4) . . ?
O16 Nd9 N26 77.3(4) . . ?
O16 Nd9 N27 133.9(4) . . ?
O9W Nd9 Nd10 115.6(5) . . ?
O9W Nd9 Nd7 112.4(5) . . ?
O9W Nd9 O17 116.3(6) . . ?
O9W Nd9 O10W 69.7(7) . . ?
O9W Nd9 N26 134.4(6) . . ?
O9W Nd9 N27 70.0(6) . . ?
O26 Nd9 Nd10 113.9(6) . . ?
O26 Nd9 Nd7 125.0(6) . . ?
O26 Nd9 O17 129.8(6) . . ?
O26 Nd9 O10Q 145.9(6) . . ?
O26 Nd9 O12Q 77.7(6) . . ?
O26 Nd9 O16 90.5(6) . . ?
O26 Nd9 O9W 14.3(7) . . ?
O26 Nd9 O10W 59.5(7) . . ?
O26 Nd9 O11Q 85.1(6) . . ?
O26 Nd9 N26 129.3(7) . . ?
O26 Nd9 N27 77.7(6) . . ?
O10W Nd9 Nd10 133.2(4) . . ?
O10W Nd9 Nd7 165.1(4) . . ?
O10W Nd9 O17 123.5(5) . . ?
O10W Nd9 N27 72.5(5) . . ?
O11Q Nd9 Nd10 74.24(19) . . ?
O11Q Nd9 Nd7 39.9(2) . . ?
O11Q Nd9 O17 65.4(3) . . ?
O11Q Nd9 O16 139.3(3) . . ?
O11Q Nd9 O9W 72.7(6) . . ?
O11Q Nd9 O10W 140.7(4) . . ?
O11Q Nd9 N26 134.3(4) . . ?
O11Q Nd9 N27 84.5(4) . . ?
N26 Nd9 Nd10 108.0(3) . . ?
N26 Nd9 Nd7 99.9(3) . . ?
N26 Nd9 O17 69.0(4) . . ?
N26 Nd9 O10W 71.3(5) . . ?
N26 Nd9 N27 76.8(5) . . ?
N27 Nd9 Nd10 154.3(3) . . ?
N27 Nd9 Nd7 94.0(3) . . ?
Nd7 Nd5 Nd4 60.387(16) . . ?
O23 Nd5 Nd4 112.7(6) . . ?
O23 Nd5 Nd7 118.5(6) . . ?
O23 Nd5 O5 123.5(5) . . ?
O23 Nd5 O3W 64.8(7) . . ?
O23 Nd5 N9 75.5(6) . . ?
O23 Nd5 N8 131.8(7) . . ?
O4W Nd5 Nd4 118.6(6) . . ?
O4W Nd5 Nd7 113.5(6) . . ?
O4W Nd5 O5 113.9(5) . . ?
O4W Nd5 O7Q 83.2(6) . . ?
O4W Nd5 O3W 67.6(7) . . ?
O4W Nd5 O4 109.8(6) . . ?
O4W Nd5 O8Q 74.4(6) . . ?
O4W Nd5 O5Q 143.7(6) . . ?
O4W Nd5 N9 66.8(6) . . ?
O4W Nd5 N8 129.2(7) . . ?
O5 Nd5 Nd4 97.33(18) . . ?
O5 Nd5 Nd7 41.72(18) . . ?
O5 Nd5 N9 60.2(3) . . ?
O7Q Nd5 Nd4 36.0(2) . . ?
O7Q Nd5 Nd7 79.2(2) . . ?
O7Q Nd5 O23 76.8(6) . . ?
O7Q Nd5 O5 120.9(3) . . ?
O7Q Nd5 O3W 114.2(4) . . ?
O7Q Nd5 O4 74.5(4) . . ?
O7Q Nd5 O8Q 67.4(3) . . ?
O7Q Nd5 O5Q 69.3(3) . . ?
O7Q Nd5 N9 143.9(5) . . ?
O7Q Nd5 N8 141.7(5) . . ?
O3W Nd5 Nd4 132.1(4) . . ?
O3W Nd5 Nd7 166.4(4) . . ?
O3W Nd5 O5 124.8(4) . . ?
O3W Nd5 N9 73.5(5) . . ?
O4 Nd5 Nd4 70.5(3) . . ?
O4 Nd5 Nd7 125.4(3) . . ?
O4 Nd5 O23 100.8(7) . . ?
O4 Nd5 O5 134.8(5) . . ?
O4 Nd5 O3W 63.8(5) . . ?
O4 Nd5 N9 133.5(5) . . ?
O4 Nd5 N8 75.0(6) . . ?
O8Q Nd5 Nd4 73.8(2) . . ?
O8Q Nd5 Nd7 39.60(19) . . ?
O8Q Nd5 O23 78.9(6) . . ?
O8Q Nd5 O5 64.7(3) . . ?
O8Q Nd5 O3W 141.2(4) . . ?
O8Q Nd5 O4 141.0(4) . . ?
O8Q Nd5 N9 84.8(5) . . ?
O8Q Nd5 N8 133.7(4) . . ?
O5Q Nd5 Nd4 34.8(2) . . ?
O5Q Nd5 Nd7 39.94(19) . . ?
O5Q Nd5 O23 142.3(6) . . ?
O5Q Nd5 O5 65.5(3) . . ?
O5Q Nd5 O3W 145.2(4) . . ?
O5Q Nd5 O4 85.8(4) . . ?
O5Q Nd5 O8Q 73.4(3) . . ?
O5Q Nd5 N9 125.6(3) . . ?
O5Q Nd5 N8 85.9(4) . . ?
N9 Nd5 Nd4 154.4(3) . . ?
N9 Nd5 Nd7 94.2(3) . . ?
N8 Nd5 Nd4 110.7(4) . . ?
N8 Nd5 Nd7 100.5(3) . . ?
N8 Nd5 O5 69.1(4) . . ?
N8 Nd5 O3W 71.0(5) . . ?
N8 Nd5 N9 74.4(6) . . ?
Nd4 Nd6 Nd7 60.651(16) . . ?
O24 Nd6 Nd4 123.1(6) . . ?
O24 Nd6 Nd7 111.2(7) . . ?
O24 Nd6 O19 129.2(6) . . ?
O24 Nd6 O18 91.0(7) . . ?
O24 Nd6 O7Q 82.0(7) . . ?
O24 Nd6 O8Q 75.8(7) . . ?
O24 Nd6 O6W 66.1(7) . . ?
O24 Nd6 O6Q 142.9(7) . . ?
O24 Nd6 N29 132.2(7) . . ?
O24 Nd6 N30 80.0(7) . . ?
O5W Nd6 Nd4 116.9(6) . . ?
O5W Nd6 Nd7 115.1(6) . . ?
O5W Nd6 O19 120.1(6) . . ?
O5W Nd6 O18 100.0(6) . . ?
O5W Nd6 O7Q 76.0(7) . . ?
O5W Nd6 O8Q 79.9(6) . . ?
O5W Nd6 O6W 69.6(7) . . ?
O5W Nd6 N29 132.9(7) . . ?
O5W Nd6 N30 73.0(6) . . ?
O19 Nd6 Nd4 41.27(18) . . ?
O19 Nd6 Nd7 97.12(17) . . ?
O19 Nd6 O6W 119.2(4) . . ?
O19 Nd6 N29 69.1(3) . . ?
O19 Nd6 N30 60.3(3) . . ?
O18 Nd6 Nd4 128.1(2) . . ?
O18 Nd6 Nd7 71.4(2) . . ?
O18 Nd6 O19 138.8(3) . . ?
O18 Nd6 O6W 64.4(4) . . ?
O18 Nd6 N29 77.1(4) . . ?
O18 Nd6 N30 132.3(4) . . ?
O7Q Nd6 Nd4 41.1(2) . . ?
O7Q Nd6 Nd7 74.2(2) . . ?
O7Q Nd6 O19 65.8(3) . . ?
O7Q Nd6 O18 139.6(3) . . ?
O7Q Nd6 O8Q 66.7(3) . . ?
O7Q Nd6 O6W 141.9(3) . . ?
O7Q Nd6 N29 134.8(4) . . ?
O7Q Nd6 N30 85.8(4) . . ?
O8Q Nd6 Nd4 78.9(2) . . ?
O8Q Nd6 Nd7 35.42(19) . . ?
O8Q Nd6 O19 120.1(3) . . ?
O8Q Nd6 O18 73.0(3) . . ?
O8Q Nd6 O6W 120.7(4) . . ?
O8Q Nd6 N29 139.3(4) . . ?
O8Q Nd6 N30 145.4(4) . . ?
O6W Nd6 Nd4 160.4(3) . . ?
O6W Nd6 Nd7 135.6(3) . . ?
O6W Nd6 N30 69.2(4) . . ?
O6Q Nd6 Nd4 40.24(18) . . ?
O6Q Nd6 Nd7 34.7(2) . . ?
O6Q Nd6 O5W 143.3(7) . . ?
O6Q Nd6 O19 65.4(3) . . ?
O6Q Nd6 O18 88.5(3) . . ?
O6Q Nd6 O7Q 74.7(3) . . ?
O6Q Nd6 O8Q 68.6(3) . . ?
O6Q Nd6 O6W 143.3(3) . . ?
O6Q Nd6 N29 83.7(4) . . ?
O6Q Nd6 N30 125.6(3) . . ?
N29 Nd6 Nd4 99.2(3) . . ?
N29 Nd6 Nd7 108.4(3) . . ?
N29 Nd6 O6W 67.1(4) . . ?
N29 Nd6 N30 75.2(4) . . ?
N30 Nd6 Nd4 94.4(3) . . ?
N30 Nd6 Nd7 155.0(3) . . ?
Nd13 Br1 Nd4 143.97(4) . . ?
Nd10 Br1 Nd13 71.87(3) . . ?
Nd10 Br1 Nd4 144.14(4) . . ?
Nd10 Br1 Nd1 143.78(4) . . ?
Nd10 Br1 Nd7 72.20(3) . . ?
Nd1 Br1 Nd13 71.91(3) . . ?
Nd1 Br1 Nd4 72.07(3) . . ?
Nd1 Br1 Nd7 144.01(4) . . ?
Nd7 Br1 Nd13 144.06(4) . . ?
Nd7 Br1 Nd4 71.94(3) . . ?
Nd4 O2Q Nd1 106.1(3) . . ?
Nd4 O2Q Nd3 110.8(3) . . ?
Nd4 O2Q H2Q 112.8 . . ?
Nd1 O2Q H2Q 112.8 . . ?
Nd3 O2Q Nd1 100.6(3) . . ?
Nd3 O2Q H2Q 112.8 . . ?
C37 O14 Nd12 133.6(7) . . ?
Nd10 O15 Nd12 95.1(2) . . ?
C43 O15 Nd10 137.8(8) . . ?
C43 O15 Nd12 123.3(7) . . ?
C67 O23 Nd5 135.5(19) . . ?
Nd5 O4W H4WA 110.1 . . ?
Nd5 O4W H4WB 96.0 . . ?
H4WA O4W H4WB 108.0 . . ?
Nd3 O2W H2WA 110.1 . . ?
Nd3 O2W H2WB 110.5 . . ?
H2WA O2W H2WB 103.3 . . ?
Nd13 O13 Nd15 95.0(3) . . ?
C37 O13 Nd13 137.3(7) . . ?
C37 O13 Nd15 124.9(8) . . ?
C85 O29 Nd14 136.4(9) . . ?
O8W O25 Nd8 66(6) . . ?
O8W O25 C73 137(7) . . ?
C73 O25 Nd8 137(2) . . ?
C79 O27 Nd11 135.4(10) . . ?
Nd13 O18Q H18Q 113.3 . . ?
Nd15 O18Q Nd13 99.9(3) . . ?
Nd15 O18Q H18Q 113.3 . . ?
Nd1 O18Q Nd13 105.7(3) . . ?
Nd1 O18Q Nd15 110.1(3) . . ?
Nd1 O18Q H18Q 113.3 . . ?
Nd13 O9 Nd11 95.1(3) . . ?
C25 O9 Nd13 138.2(8) . . ?
C25 O9 Nd11 123.6(8) . . ?
C13 O6 Nd8 132.7(9) . . ?
C31 O12 Nd15 134.0(9) . . ?
C67 O24 Nd6 137(2) . . ?
Nd6 O5W H5WA 111.2 . . ?
Nd6 O5W H5WB 112.7 . . ?
H5WA O5W H5WB 104.5 . . ?
Nd4 O19 Nd6 96.4(3) . . ?
C55 O19 Nd4 136.2(8) . . ?
C55 O19 Nd6 126.2(8) . . ?
C85 O30 Nd15 138.1(10) . . ?
Nd4 O1Q H1Q 113.2 . . ?
Nd1 O1Q Nd4 106.5(3) . . ?
Nd1 O1Q Nd2 109.7(3) . . ?
Nd1 O1Q H1Q 113.2 . . ?
Nd2 O1Q Nd4 100.1(3) . . ?
Nd2 O1Q H1Q 113.2 . . ?
C1 O2 Nd2 131.6(8) . . ?
Nd7 O5 Nd5 95.2(3) . . ?
C13 O5 Nd7 139.1(8) . . ?
C13 O5 Nd5 123.3(8) . . ?
Nd1 O11 Nd3 97.0(3) . . ?
C31 O11 Nd1 137.4(8) . . ?
C31 O11 Nd3 124.4(7) . . ?
Nd12 O12W H12A 111.7 . . ?
Nd12 O12W H12B 110.9 . . ?
H12A O12W H12B 102.4 . . ?
Nd10 O7 Nd8 94.7(3) . . ?
C19 O7 Nd10 137.4(7) . . ?
C19 O7 Nd8 122.8(7) . . ?
C49 O18 Nd6 133.3(8) . . ?
Nd10 O15Q Nd12 101.2(3) . . ?
Nd10 O15Q Nd11 108.4(3) . . ?
Nd10 O15Q H15Q 112.1 . . ?
Nd12 O15Q Nd11 110.5(3) . . ?
Nd12 O15Q H15Q 112.1 . . ?
Nd11 O15Q H15Q 112.1 . . ?
Nd7 O17 Nd9 95.0(3) . . ?
C49 O17 Nd7 137.9(9) . . ?
C49 O17 Nd9 123.0(8) . . ?
C61 O21 Nd2 134.7(10) . . ?
C25 O10 Nd14 133.5(8) . . ?
Nd13 O14Q Nd10 106.1(3) . . ?
Nd13 O14Q Nd12 110.0(3) . . ?
Nd13 O14Q H14Q 113.1 . . ?
Nd10 O14Q H14Q 113.1 . . ?
Nd12 O14Q Nd10 100.4(3) . . ?
Nd12 O14Q H14Q 113.1 . . ?
Nd14 O13W H13A 110.5 . . ?
Nd14 O13W H13B 110.4 . . ?
H13A O13W H13B 103.5 . . ?
Nd15 O20Q Nd1 108.8(3) . . ?
Nd15 O20Q H20Q 112.2 . . ?
Nd1 O20Q H20Q 112.2 . . ?
Nd14 O20Q Nd15 110.9(3) . . ?
Nd14 O20Q Nd1 99.8(3) . . ?
Nd14 O20Q H20Q 112.2 . . ?
Nd4 O3 Nd2 95.9(3) . . ?
C7 O3 Nd4 137.7(11) . . ?
C7 O3 Nd2 124.4(11) . . ?
C19 O8 Nd11 132.0(8) . . ?
C55 O20 Nd3 135.8(8) . . ?
Nd1 O1 Nd14 94.6(3) . . ?
C1 O1 Nd1 138.1(8) . . ?
C1 O1 Nd14 123.8(8) . . ?
Nd10 O10Q Nd7 106.0(3) . . ?
Nd10 O10Q Nd9 109.8(3) . . ?
Nd10 O10Q H10Q 113.3 . . ?
Nd7 O10Q H10Q 113.3 . . ?
Nd9 O10Q Nd7 100.2(3) . . ?
Nd9 O10Q H10Q 113.3 . . ?
Nd13 O19Q Nd15 100.3(3) . . ?
Nd13 O19Q Nd14 109.1(3) . . ?
Nd13 O19Q H19Q 112.0 . . ?
Nd15 O19Q H19Q 112.0 . . ?
Nd14 O19Q Nd15 110.8(3) . . ?
Nd14 O19Q H19Q 112.0 . . ?
Nd13 O13Q H13Q 113.2 . . ?
Nd10 O13Q Nd13 105.8(3) . . ?
Nd10 O13Q Nd11 110.6(3) . . ?
Nd10 O13Q H13Q 113.2 . . ?
Nd11 O13Q Nd13 100.0(3) . . ?
Nd11 O13Q H13Q 113.2 . . ?
Nd10 O9Q H9Q 113.0 . . ?
Nd7 O9Q Nd10 106.2(3) . . ?
Nd7 O9Q Nd8 110.6(3) . . ?
Nd7 O9Q H9Q 113.0 . . ?
Nd8 O9Q Nd10 100.3(3) . . ?
Nd8 O9Q H9Q 113.0 . . ?
Nd10 O12Q H12Q 112.5 . . ?
Nd8 O12Q Nd10 100.0(3) . . ?
Nd8 O12Q Nd9 110.6(3) . . ?
Nd8 O12Q H12Q 112.5 . . ?
Nd9 O12Q Nd10 107.9(3) . . ?
Nd9 O12Q H12Q 112.5 . . ?
C43 O16 Nd9 133.9(8) . . ?
Nd2 O1W H1WA 109.0 . . ?
Nd2 O1W H1WB 110.8 . . ?
H1WA O1W H1WB 103.8 . . ?
Nd4 O7Q H7Q 112.3 . . ?
Nd5 O7Q Nd4 109.0(3) . . ?
Nd5 O7Q Nd6 111.8(4) . . ?
Nd5 O7Q H7Q 112.3 . . ?
Nd6 O7Q Nd4 98.4(3) . . ?
Nd6 O7Q H7Q 112.3 . . ?
Nd5 O3W H3WA 126.9 . . ?
Nd5 O3W H3WB 128.3 . . ?
H3WA O3W H3WB 104.8 . . ?
C61 O22 Nd3 137.0(10) . . ?
C79 O28 Nd12 136.3(10) . . ?
C7 O4 Nd5 135.3(10) . . ?
Nd8 O7W H7WA 119.5 . . ?
Nd8 O7W H7WB 122.6 . . ?
H7WA O7W H7WB 101.4 . . ?
Nd9 O9W H9WA 109.5 . . ?
Nd9 O9W H9WB 125.4 . . ?
H9WA O9W H9WB 110.4 . . ?
O26 O9W Nd9 63(3) . . ?
O26 O9W H9WA 53.5 . . ?
O26 O9W H9WB 162.4 . . ?
O26 O9W C73 87(4) . . ?
C73 O9W Nd9 126.1(18) . . ?
C73 O9W H9WA 78.3 . . ?
C73 O9W H9WB 97.5 . . ?
O9W O26 Nd9 103(4) . . ?
O9W O26 C73 63(4) . . ?
C73 O26 Nd9 134.9(18) . . ?
Nd9 O10W H10A 113.1 . . ?
Nd9 O10W H10B 113.4 . . ?
H10A O10W H10B 99.5 . . ?
Nd7 O8Q Nd5 100.6(3) . . ?
Nd7 O8Q Nd6 108.8(3) . . ?
Nd7 O8Q H8Q 112.1 . . ?
Nd5 O8Q Nd6 110.7(3) . . ?
Nd5 O8Q H8Q 112.1 . . ?
Nd6 O8Q H8Q 112.1 . . ?
Nd15 O14W H14A 119.4 . . ?
Nd15 O14W H14B 126.3 . . ?
H14A O14W H14B 100.0 . . ?
Nd11 O11W H11A 109.5 . . ?
Nd11 O11W H11B 109.3 . . ?
H11A O11W H11B 104.3 . . ?
Nd8 O8W H8WA 115.4 . . ?
Nd8 O8W H8WB 111.5 . . ?
O25 O8W Nd8 103(6) . . ?
O25 O8W H8WA 139.7 . . ?
O25 O8W H8WB 65.9 . . ?
O25 O8W C73 30(5) . . ?
H8WA O8W H8WB 109.0 . . ?
C73 O8W Nd8 122.0(16) . . ?
C73 O8W H8WA 111.3 . . ?
C73 O8W H8WB 82.3 . . ?
Nd7 O11Q H11Q 112.3 . . ?
Nd8 O11Q Nd7 108.9(3) . . ?
Nd8 O11Q Nd9 110.1(3) . . ?
Nd8 O11Q H11Q 112.3 . . ?
Nd9 O11Q Nd7 100.3(3) . . ?
Nd9 O11Q H11Q 112.3 . . ?
Nd6 O6W H6WA 131.4 . . ?
Nd6 O6W H6WB 119.4 . . ?
H6WA O6W H6WB 104.5 . . ?
Nd4 O6Q H6Q 113.0 . . ?
Nd7 O6Q Nd4 106.5(3) . . ?
Nd7 O6Q Nd6 110.4(3) . . ?
Nd7 O6Q H6Q 113.0 . . ?
Nd6 O6Q Nd4 100.0(3) . . ?
Nd6 O6Q H6Q 113.0 . . ?
Nd4 O4Q H4Q 112.3 . . ?
Nd3 O4Q Nd4 108.1(3) . . ?
Nd3 O4Q H4Q 112.3 . . ?
Nd2 O4Q Nd4 99.6(3) . . ?
Nd2 O4Q Nd3 111.7(3) . . ?
Nd2 O4Q H4Q 112.3 . . ?
Nd13 O16Q H16Q 112.4 . . ?
Nd12 O16Q Nd13 108.6(3) . . ?
Nd12 O16Q Nd11 111.0(3) . . ?
Nd12 O16Q H16Q 112.4 . . ?
Nd11 O16Q Nd13 99.2(3) . . ?
Nd11 O16Q H16Q 112.4 . . ?
Nd4 O5Q Nd7 106.2(3) . . ?
Nd4 O5Q Nd5 110.3(3) . . ?
Nd4 O5Q H5Q 113.0 . . ?
Nd7 O5Q H5Q 113.0 . . ?
Nd5 O5Q Nd7 100.4(3) . . ?
Nd5 O5Q H5Q 113.0 . . ?
Nd1 O3Q Nd3 100.9(3) . . ?
Nd1 O3Q H3Q 111.6 . . ?
Nd3 O3Q H3Q 111.6 . . ?
Nd2 O3Q Nd1 109.2(3) . . ?
Nd2 O3Q Nd3 111.6(4) . . ?
Nd2 O3Q H3Q 111.6 . . ?
Nd13 O17Q Nd1 106.0(3) . . ?
Nd13 O17Q Nd14 109.2(3) . . ?
Nd13 O17Q H17Q 113.4 . . ?
Nd1 O17Q H17Q 113.4 . . ?
Nd14 O17Q Nd1 100.3(3) . . ?
Nd14 O17Q H17Q 113.4 . . ?
Nd14 N3 H3A 108.7 . . ?
Nd14 N3 H3B 108.7 . . ?
H3A N3 H3B 107.6 . . ?
C2 N3 Nd14 114.0(9) . . ?
C2 N3 H3A 108.7 . . ?
C2 N3 H3B 108.7 . . ?
Nd11 N15 H15A 108.7 . . ?
Nd11 N15 H15B 108.7 . . ?
H15A N15 H15B 107.6 . . ?
C26 N15 Nd11 114.0(8) . . ?
C26 N15 H15A 108.7 . . ?
C26 N15 H15B 108.7 . . ?
C24 N10 H10 126.3 . . ?
C23 N10 H10 126.3 . . ?
C23 N10 C24 107.3(15) . . ?
C66 N31 H31 125.1 . . ?
C65 N31 H31 125.1 . . ?
C65 N31 C66 110(2) . . ?
Nd2 N6 H6A 108.8 . . ?
Nd2 N6 H6B 108.8 . . ?
H6A N6 H6B 107.7 . . ?
C8 N6 Nd2 113.7(10) . . ?
C8 N6 H6A 108.8 . . ?
C8 N6 H6B 108.8 . . ?
C64 N32 C66 106(2) . . ?
C42 N20 Nd15 121.0(10) . . ?
C42 N20 C40 107.2(13) . . ?
C40 N20 Nd15 130.9(10) . . ?
Nd15 N21 H21A 108.5 . . ?
Nd15 N21 H21B 108.5 . . ?
H21A N21 H21B 107.5 . . ?
C38 N21 Nd15 115.3(8) . . ?
C38 N21 H21A 108.5 . . ?
C38 N21 H21B 108.5 . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C68 N36 H36A 109.5 . . ?
C68 N36 H36B 109.5 . . ?
C68 N36 H36C 109.5 . . ?
C71 N34 H34 126.3 . . ?
C72 N34 H34 126.3 . . ?
C72 N34 C71 107(2) . . ?
C70 N35 C72 110.1(19) . . ?
Nd5 N9 H9A 108.6 . . ?
Nd5 N9 H9B 108.6 . . ?
H9A N9 H9B 107.5 . . ?
C14 N9 Nd5 114.8(10) . . ?
C14 N9 H9A 108.6 . . ?
C14 N9 H9B 108.6 . . ?
C41 N19 H19 126.3 . . ?
C41 N19 C42 107.3(15) . . ?
C42 N19 H19 126.3 . . ?
C53 N25 H25 125.4 . . ?
C53 N25 C54 109(2) . . ?
C54 N25 H25 125.4 . . ?
Nd8 N12 H12C 108.3 . . ?
Nd8 N12 H12D 108.3 . . ?
H12C N12 H12D 107.4 . . ?
C20 N12 Nd8 116.1(8) . . ?
C20 N12 H12C 108.3 . . ?
C20 N12 H12D 108.3 . . ?
C24 N11 Nd8 122.2(11) . . ?
C24 N11 C22 105.8(13) . . ?
C22 N11 Nd8 130.6(10) . . ?
C52 N26 Nd9 129.4(13) . . ?
C54 N26 Nd9 126.4(13) . . ?
C54 N26 C52 103.8(16) . . ?
C6 N2 Nd14 122.7(14) . . ?
C6 N2 C4 106.7(18) . . ?
C4 N2 Nd14 129.9(15) . . ?
C58 N29 Nd6 130.7(11) . . ?
C60 N29 Nd6 123.3(11) . . ?
C60 N29 C58 105.9(14) . . ?
C46 N23 Nd12 130.7(9) . . ?
C48 N23 Nd12 121.9(10) . . ?
C48 N23 C46 105.0(13) . . ?
C59 N28 H28 128.0 . . ?
C60 N28 H28 128.0 . . ?
C60 N28 C59 104.0(17) . . ?
Nd3 N18 H18A 108.7 . . ?
Nd3 N18 H18B 108.7 . . ?
H18A N18 H18B 107.6 . . ?
C32 N18 Nd3 114.3(11) . . ?
C32 N18 H18A 108.7 . . ?
C32 N18 H18B 108.7 . . ?
H39A N39 H39B 109.5 . . ?
H39A N39 H39C 109.4 . . ?
H39B N39 H39C 109.5 . . ?
C74 N39 H39A 109.9 . . ?
C74 N39 H39B 110.1 . . ?
C74 N39 H39C 108.4 . . ?
H45A N45 H45B 109.5 . . ?
H45A N45 H45C 109.5 . . ?
H45B N45 H45C 109.5 . . ?
C86 N45 H45A 109.5 . . ?
C86 N45 H45B 109.5 . . ?
C86 N45 H45C 109.5 . . ?
C6 N1 H1 127.4 . . ?
C5 N1 H1 127.4 . . ?
C5 N1 C6 105(2) . . ?
C10 N5 Nd2 131.2(13) . . ?
C12 N5 Nd2 122.9(16) . . ?
C12 N5 C10 105.6(17) . . ?
C11 N4 H4 125.8 . . ?
C11 N4 C12 108.5(19) . . ?
C12 N4 H4 125.8 . . ?
C82 N41 C84 107.8(18) . . ?
H33A N33 H33B 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C62 N33 H33A 109.5 . . ?
C62 N33 H33B 109.5 . . ?
C62 N33 H33C 109.5 . . ?
C17 N7 H7 125.9 . . ?
C18 N7 H7 125.9 . . ?
C18 N7 C17 108(2) . . ?
C29 N13 H13 125.5 . . ?
C30 N13 H13 125.5 . . ?
C30 N13 C29 108.9(18) . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
C80 N42 H42A 109.5 . . ?
C80 N42 H42B 109.5 . . ?
C80 N42 H42C 109.5 . . ?
C77 N37 H37 127.0 . . ?
C78 N37 H37 127.0 . . ?
C78 N37 C77 106(2) . . ?
C76 N38 C78 102(2) . . ?
C90 N44 C88 107(2) . . ?
C34 N17 Nd3 128.4(14) . . ?
C36 N17 Nd3 122.2(12) . . ?
C36 N17 C34 108.4(17) . . ?
C18 N8 Nd5 124.1(15) . . ?
C18 N8 C16 99.3(18) . . ?
C16 N8 Nd5 135.9(14) . . ?
C28 N14 Nd11 128.9(11) . . ?
C30 N14 Nd11 120.7(11) . . ?
C30 N14 C28 110.1(15) . . ?
C36 N16 H16 126.3 . . ?
C35 N16 H16 126.3 . . ?
C35 N16 C36 107(2) . . ?
Nd6 N30 H30A 109.0 . . ?
Nd6 N30 H30B 109.0 . . ?
H30A N30 H30B 107.8 . . ?
C56 N30 Nd6 112.8(10) . . ?
C56 N30 H30A 109.0 . . ?
C56 N30 H30B 109.0 . . ?
C83 N40 H40 123.6 . . ?
C84 N40 H40 123.6 . . ?
C84 N40 C83 112.7(18) . . ?
C48 N22 H22 126.0 . . ?
C48 N22 C47 108.1(15) . . ?
C47 N22 H22 126.0 . . ?
Nd12 N24 H24A 108.3 . . ?
Nd12 N24 H24B 108.3 . . ?
H24A N24 H24B 107.4 . . ?
C44 N24 Nd12 115.8(8) . . ?
C44 N24 H24A 108.3 . . ?
C44 N24 H24B 108.3 . . ?
Nd9 N27 H27A 108.9 . . ?
Nd9 N27 H27B 108.9 . . ?
H27A N27 H27B 107.7 . . ?
C50 N27 Nd9 113.3(8) . . ?
C50 N27 H27A 108.9 . . ?
C50 N27 H27B 108.9 . . ?
C89 N43 H43 124.0 . . ?
C89 N43 C90 112(2) . . ?
C90 N43 H43 124.0 . . ?
N23 C46 C45 123.2(14) . . ?
C47 C46 N23 111.3(16) . . ?
C47 C46 C45 124.4(16) . . ?
H33D C33 H33E 107.5 . . ?
C34 C33 H33D 108.5 . . ?
C34 C33 H33E 108.5 . . ?
C32 C33 H33D 108.5 . . ?
C32 C33 H33E 108.5 . . ?
C32 C33 C34 115.1(17) . . ?
N24 C44 H44 109.5 . . ?
N24 C44 C43 110.3(10) . . ?
N24 C44 C45 110.2(12) . . ?
C43 C44 H44 109.5 . . ?
C43 C44 C45 107.9(12) . . ?
C45 C44 H44 109.5 . . ?
N42 C80 H80 111.5 . . ?
N42 C80 C79 108.2(16) . . ?
C81 C80 N42 106(2) . . ?
C81 C80 H80 111.5 . . ?
C81 C80 C79 108.1(18) . . ?
C79 C80 H80 111.5 . . ?
N17 C34 C33 127(2) . . ?
N17 C34 C35 101(2) . . ?
C35 C34 C33 132(2) . . ?
O2 C1 C2 117.7(11) . . ?
O1 C1 O2 125.5(12) . . ?
O1 C1 C2 116.8(12) . . ?
N23 C48 N22 109.6(16) . . ?
N23 C48 H48 125.2 . . ?
N22 C48 H48 125.2 . . ?
N22 C47 H47 127.4 . . ?
C46 C47 N22 105.2(15) . . ?
C46 C47 H47 127.4 . . ?
N14 C28 C27 127.1(15) . . ?
N14 C28 C29 105.2(18) . . ?
C29 C28 C27 127.6(16) . . ?
N41 C82 C83 109.6(19) . . ?
N41 C82 C81 131.5(18) . . ?
C83 C82 C81 117(2) . . ?
N29 C58 C57 125.9(17) . . ?
C59 C58 N29 109.6(18) . . ?
C59 C58 C57 124.3(19) . . ?
O15 C43 C44 117.0(11) . . ?
O16 C43 O15 124.9(11) . . ?
O16 C43 C44 118.0(10) . . ?
N40 C83 C82 104.5(18) . . ?
N40 C83 H83 127.8 . . ?
C82 C83 H83 127.8 . . ?
N18 C32 H32 107.4 . . ?
C33 C32 N18 114.2(16) . . ?
C33 C32 H32 107.4 . . ?
C33 C32 C31 113.7(17) . . ?
C31 C32 N18 106.3(12) . . ?
C31 C32 H32 107.4 . . ?
O19 C55 C56 112.8(13) . . ?
O20 C55 O19 126.2(12) . . ?
O20 C55 C56 121.0(13) . . ?
O29 C85 O30 127.3(14) . . ?
O29 C85 C86 118.9(14) . . ?
O30 C85 C86 113.7(14) . . ?
H3C C3 H3D 107.3 . . ?
C4 C3 H3C 108.1 . . ?
C4 C3 H3D 108.1 . . ?
C2 C3 H3C 108.1 . . ?
C2 C3 H3D 108.1 . . ?
C2 C3 C4 116.6(13) . . ?
O14 C37 O13 124.0(11) . . ?
O14 C37 C38 119.3(10) . . ?
O13 C37 C38 116.5(11) . . ?
N12 C20 H20 109.8 . . ?
N12 C20 C21 110.6(11) . . ?
N12 C20 C19 107.8(10) . . ?
C21 C20 H20 109.8 . . ?
C19 C20 H20 109.8 . . ?
C19 C20 C21 109.0(12) . . ?
N2 C6 N1 113(2) . . ?
N2 C6 H6 123.6 . . ?
N1 C6 H6 123.6 . . ?
N2 C4 C3 123.9(19) . . ?
N2 C4 C5 104(2) . . ?
C5 C4 C3 132(2) . . ?
O21 C61 C62 117.2(16) . . ?
O22 C61 O21 128.6(15) . . ?
O22 C61 C62 114.2(17) . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C64 C63 C62 112.5(18) . . ?
N9 C14 H14 109.7 . . ?
N9 C14 C13 107.0(12) . . ?
N9 C14 C15 112.3(15) . . ?
C13 C14 H14 109.7 . . ?
C13 C14 C15 108.5(16) . . ?
C15 C14 H14 109.7 . . ?
N10 C24 H24 124.3 . . ?
N11 C24 N10 111.4(17) . . ?
N11 C24 H24 124.3 . . ?
C28 C27 H27C 107.9 . . ?
C28 C27 H27D 107.9 . . ?
C28 C27 C26 117.5(12) . . ?
H27C C27 H27D 107.2 . . ?
C26 C27 H27C 107.9 . . ?
C26 C27 H27D 107.9 . . ?
N1 C5 C4 111(2) . . ?
N1 C5 H5 124.4 . . ?
C4 C5 H5 124.4 . . ?
O3 C7 C8 114.9(18) . . ?
O4 C7 O3 123.7(15) . . ?
O4 C7 C8 121.2(15) . . ?
N31 C66 N32 108(2) . . ?
N31 C66 H66 126.2 . . ?
N32 C66 H66 126.2 . . ?
N33 C62 C61 108.2(16) . . ?
N33 C62 C63 107.6(17) . . ?
N33 C62 H62 109.9 . . ?
C61 C62 C63 111.2(17) . . ?
C61 C62 H62 109.9 . . ?
C63 C62 H62 109.9 . . ?
H9C C9 H9D 107.4 . . ?
C10 C9 H9C 108.3 . . ?
C10 C9 H9D 108.3 . . ?
C10 C9 C8 116.0(16) . . ?
C8 C9 H9C 108.3 . . ?
C8 C9 H9D 108.3 . . ?
N5 C10 C9 124.8(18) . . ?
N5 C10 C11 109(2) . . ?
C11 C10 C9 127(2) . . ?
N4 C11 C10 107(2) . . ?
N4 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
N32 C64 C63 130(2) . . ?
N32 C64 C65 109(2) . . ?
C65 C64 C63 121(2) . . ?
N17 C36 N16 113(2) . . ?
N17 C36 H36 123.4 . . ?
N16 C36 H36 123.4 . . ?
O23 C67 O24 127(2) . . ?
O23 C67 C68 118(2) . . ?
O24 C67 C68 115.2(19) . . ?
N36 C68 C67 110.2(18) . . ?
N36 C68 H68 105.2 . . ?
N36 C68 C69 120(2) . . ?
C67 C68 H68 105.2 . . ?
C69 C68 C67 110.4(17) . . ?
C69 C68 H68 105.2 . . ?
C68 C69 H69A 110.7 . . ?
C68 C69 H69B 110.7 . . ?
C68 C69 C70 105(2) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.7 . . ?
C70 C69 H69B 110.7 . . ?
N35 C70 C69 126(2) . . ?
N35 C70 C71 106(2) . . ?
C71 C70 C69 129(2) . . ?
N34 C71 H71 125.4 . . ?
C70 C71 N34 109(2) . . ?
C70 C71 H71 125.4 . . ?
N15 C26 C27 111.8(12) . . ?
N15 C26 H26 109.1 . . ?
N15 C26 C25 108.6(11) . . ?
C27 C26 H26 109.1 . . ?
C27 C26 C25 109.2(13) . . ?
C25 C26 H26 109.1 . . ?
O25 C73 O26 130(2) . . ?
O25 C73 O8W 13(2) . . ?
O25 C73 C74 116(2) . . ?
O9W C73 O25 115(3) . . ?
O9W C73 O26 30.1(15) . . ?
O9W C73 O8W 107(2) . . ?
O9W C73 C74 123(2) . . ?
O26 C73 O8W 128(2) . . ?
O26 C73 C74 115(2) . . ?
C74 C73 O8W 117(2) . . ?
N10 C23 H23 126.9 . . ?
C22 C23 N10 106.2(15) . . ?
C22 C23 H23 126.9 . . ?
N34 C72 N35 108(2) . . ?
N34 C72 H72 126.2 . . ?
N35 C72 H72 126.2 . . ?
N7 C17 H17 129.6 . . ?
C16 C17 N7 100.7(18) . . ?
C16 C17 H17 129.6 . . ?
N39 C74 C73 111.0(19) . . ?
N39 C74 H74 106.8 . . ?
N39 C74 C75 111(2) . . ?
C73 C74 H74 106.8 . . ?
C73 C74 C75 114(2) . . ?
C75 C74 H74 106.8 . . ?
N44 C88 C87 124(2) . . ?
C89 C88 N44 111(2) . . ?
C89 C88 C87 125(2) . . ?
C74 C75 H75A 109.8 . . ?
C74 C75 H75B 109.8 . . ?
C74 C75 C76 110(2) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
N28 C59 H59 126.2 . . ?
C58 C59 N28 108(2) . . ?
C58 C59 H59 126.2 . . ?
O18 C49 O17 124.0(13) . . ?
O18 C49 C50 118.3(12) . . ?
O17 C49 C50 117.6(12) . . ?
N45 C86 H86 107.9 . . ?
C85 C86 N45 106.6(14) . . ?
C85 C86 H86 107.9 . . ?
C87 C86 N45 111.7(17) . . ?
C87 C86 C85 114.6(19) . . ?
C87 C86 H86 107.9 . . ?
C20 C21 H21C 108.0 . . ?
C20 C21 H21D 108.0 . . ?
H21C C21 H21D 107.2 . . ?
C22 C21 C20 117.2(11) . . ?
C22 C21 H21C 108.0 . . ?
C22 C21 H21D 108.0 . . ?
O6 C13 C14 117.6(13) . . ?
O5 C13 O6 124.0(12) . . ?
O5 C13 C14 118.4(12) . . ?
N38 C76 C75 122(2) . . ?
N38 C76 C77 114(2) . . ?
C77 C76 C75 124(3) . . ?
N19 C41 H41 126.7 . . ?
N19 C41 C40 106.6(15) . . ?
C40 C41 H41 126.7 . . ?
C80 C81 H81A 106.3 . . ?
C80 C81 H81B 106.3 . . ?
C82 C81 C80 124(2) . . ?
C82 C81 H81A 106.3 . . ?
C82 C81 H81B 106.3 . . ?
H81A C81 H81B 106.4 . . ?
N26 C52 C51 124.0(15) . . ?
C53 C52 N26 105(2) . . ?
C53 C52 C51 130.7(18) . . ?
N20 C42 N19 110.9(16) . . ?
N20 C42 H42 124.5 . . ?
N19 C42 H42 124.5 . . ?
N37 C77 C76 104(2) . . ?
N37 C77 H77 127.8 . . ?
C76 C77 H77 127.8 . . ?
N5 C12 N4 110(2) . . ?
N5 C12 H12 125.1 . . ?
N4 C12 H12 125.1 . . ?
N7 C18 N8 116(2) . . ?
N7 C18 H18 121.9 . . ?
N8 C18 H18 121.9 . . ?
N43 C89 H89 128.3 . . ?
C88 C89 N43 103(2) . . ?
C88 C89 H89 128.3 . . ?
N37 C78 N38 114(3) . . ?
N37 C78 H78 123.1 . . ?
N38 C78 H78 123.1 . . ?
N21 C38 C37 108.8(10) . . ?
N21 C38 H38 108.7 . . ?
N21 C38 C39 112.1(12) . . ?
C37 C38 H38 108.7 . . ?
C39 C38 C37 109.8(13) . . ?
C39 C38 H38 108.7 . . ?
N8 C16 C17 116(2) . . ?
N8 C16 C15 121.3(18) . . ?
C17 C16 C15 122.9(19) . . ?
N27 C50 C49 108.1(11) . . ?
N27 C50 H50 108.2 . . ?
C49 C50 H50 108.2 . . ?
C51 C50 N27 113.6(14) . . ?
C51 C50 C49 110.2(14) . . ?
C51 C50 H50 108.2 . . ?
C46 C45 C44 116.9(11) . . ?
C46 C45 H45D 108.1 . . ?
C46 C45 H45E 108.1 . . ?
C44 C45 H45D 108.1 . . ?
C44 C45 H45E 108.1 . . ?
H45D C45 H45E 107.3 . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C58 C57 C56 116.3(13) . . ?
H57A C57 H57B 107.4 . . ?
C56 C57 H57A 108.2 . . ?
C56 C57 H57B 108.2 . . ?
C38 C39 H39D 108.4 . . ?
C38 C39 H39E 108.4 . . ?
H39D C39 H39E 107.5 . . ?
C40 C39 C38 115.5(12) . . ?
C40 C39 H39D 108.4 . . ?
C40 C39 H39E 108.4 . . ?
N20 C40 C39 126.6(14) . . ?
C41 C40 N20 107.9(16) . . ?
C41 C40 C39 125.5(15) . . ?
O27 C79 O28 129.9(15) . . ?
O27 C79 C80 117.5(17) . . ?
O28 C79 C80 112.3(15) . . ?
O9 C25 C26 117.0(12) . . ?
O10 C25 O9 123.9(12) . . ?
O10 C25 C26 119.1(11) . . ?
C88 C87 H87A 107.8 . . ?
C88 C87 H87B 107.8 . . ?
C86 C87 C88 118.0(19) . . ?
C86 C87 H87A 107.8 . . ?
C86 C87 H87B 107.8 . . ?
H87A C87 H87B 107.2 . . ?
N41 C84 H84 127.4 . . ?
N40 C84 N41 105.1(19) . . ?
N40 C84 H84 127.4 . . ?
N25 C53 C52 110(2) . . ?
N25 C53 H53 125.2 . . ?
C52 C53 H53 125.2 . . ?
N25 C54 H54 124.0 . . ?
N26 C54 N25 112(2) . . ?
N26 C54 H54 124.0 . . ?
N30 C56 C55 112.5(13) . . ?
N30 C56 C57 109.7(15) . . ?
N30 C56 H56 108.8 . . ?
C55 C56 C57 108.2(17) . . ?
C55 C56 H56 108.8 . . ?
C57 C56 H56 108.8 . . ?
C14 C15 H15C 108.1 . . ?
C14 C15 H15D 108.1 . . ?
C16 C15 C14 116.7(16) . . ?
C16 C15 H15C 108.1 . . ?
C16 C15 H15D 108.1 . . ?
H15C C15 H15D 107.3 . . ?
N29 C60 N28 113.0(16) . . ?
N29 C60 H60 123.5 . . ?
N28 C60 H60 123.5 . . ?
C52 C51 H51A 107.3 . . ?
C52 C51 H51B 107.3 . . ?
C50 C51 C52 119.9(12) . . ?
C50 C51 H51A 107.3 . . ?
C50 C51 H51B 107.3 . . ?
H51A C51 H51B 106.9 . . ?
O12 C31 C32 117.2(12) . . ?
O11 C31 O12 125.4(11) . . ?
O11 C31 C32 117.3(12) . . ?
N13 C29 C28 105.9(17) . . ?
N13 C29 H29 127.0 . . ?
C28 C29 H29 127.0 . . ?
N6 C8 C7 109.4(15) . . ?
N6 C8 C9 112.7(18) . . ?
N6 C8 H8 108.1 . . ?
C7 C8 C9 110.4(17) . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
N13 C30 N14 109.5(17) . . ?
N13 C30 H30 125.2 . . ?
N14 C30 H30 125.2 . . ?
O7 C19 O8 123.5(11) . . ?
O7 C19 C20 119.5(10) . . ?
O8 C19 C20 117.0(11) . . ?
N16 C35 C34 110(2) . . ?
N16 C35 H35 125.2 . . ?
C34 C35 H35 125.2 . . ?
N11 C22 C21 124.1(13) . . ?
C23 C22 N11 109.0(15) . . ?
C23 C22 C21 127.0(15) . . ?
N3 C2 C1 109.1(11) . . ?
N3 C2 C3 110.8(15) . . ?
N3 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C3 C2 C1 111.4(15) . . ?
C3 C2 H2 108.5 . . ?
N44 C90 N43 106(2) . . ?
N44 C90 H90 126.9 . . ?
N43 C90 H90 126.9 . . ?
N31 C65 C64 107(2) . . ?
N31 C65 H65 126.4 . . ?
C64 C65 H65 126.4 . . ?
O43 Cl4 O44 111.2(14) . . ?
O43 Cl4 O46 126.8(12) . . ?
O43 Cl4 O45 104.6(14) . . ?
O44 Cl4 O45 98.5(14) . . ?
O46 Cl4 O44 109.6(13) . . ?
O46 Cl4 O45 101.6(11) . . ?
Cl12 Br2 O77 35.7(15) . . ?
Cl12 Br2 O78 114(3) . . ?
Cl12 Br2 O76 40.6(16) . . ?
Cl12 Br2 O75 74.9(17) . . ?
O78 Br2 O77 99(2) . . ?
O78 Br2 O76 102(3) . . ?
O78 Br2 O75 167(3) . . ?
O76 Br2 O77 73.3(14) . . ?
O75 Br2 O77 83.4(17) . . ?
O75 Br2 O76 91.0(18) . . ?
Br2 Cl12 O77 126(2) . . ?
Br2 Cl12 O78 37(2) . . ?
Br2 Cl12 O76 119(2) . . ?
Br2 Cl12 O75 74.5(19) . . ?
O77 Cl12 O78 108(2) . . ?
O77 Cl12 O75 107(2) . . ?
O78 Cl12 O75 111(2) . . ?
O76 Cl12 O77 109(2) . . ?
O76 Cl12 O78 107(2) . . ?
O76 Cl12 O75 115(2) . . ?
Cl12 O77 Br2 18.0(7) . . ?
Br2 O78 Cl12 28.7(9) . . ?
Cl12 O76 Br2 20.3(7) . . ?
Br2 O75 Cl12 30.6(6) . . ?
O37 Cl2 O35 110.5(9) . . ?
O37 Cl2 O38 117.1(12) . . ?
O37 Cl2 O36 100.8(14) . . ?
O38 Cl2 O35 110.3(8) . . ?
O38 Cl2 O36 109.4(13) . . ?
O36 Cl2 O35 108.1(10) . . ?
O66B Cl9B O64B 107.7(18) . . ?
O66B Cl9B O63B 109.3(18) . . ?
O66B Cl9B O65B 109.0(17) . . ?
O63B Cl9B O64B 109.0(17) . . ?
O65B Cl9B O64B 108.6(18) . . ?
O65B Cl9B O63B 113.1(19) . . ?
O66A Cl9A O65A 111.3(19) . . ?
O66A Cl9A O64A 101.5(18) . . ?
O66A Cl9A O63A 112(2) . . ?
O64A Cl9A O65A 109(2) . . ?
O64A Cl9A O63A 114.9(19) . . ?
O63A Cl9A O65A 108(2) . . ?
O82 Cl13 O81 113.8(17) . . ?
O82 Cl13 O79 114.5(16) . . ?
O82 Cl13 O80 105.5(17) . . ?
O79 Cl13 O81 97.5(17) . . ?
O80 Cl13 O81 106.2(17) . . ?
O80 Cl13 O79 119.2(17) . . ?
O31 Cl1 O32 111.7(7) . . ?
O31 Cl1 O33 105.3(9) . . ?
O32 Cl1 O33 108.0(10) . . ?
O34 Cl1 O31 112.1(8) . . ?
O34 Cl1 O32 111.6(9) . . ?
O34 Cl1 O33 107.8(11) . . ?
O41 Cl3 O42 118(2) . . ?
O41 Cl3 O40 104(2) . . ?
O42 Cl3 O40 107(2) . . ?
O39 Cl3 O41 107(2) . . ?
O39 Cl3 O42 113.3(19) . . ?
O39 Cl3 O40 108.0(19) . . ?
O57A Cl7A O56A 106(2) . . ?
O58A Cl7A O57A 111(2) . . ?
O58A Cl7A O56A 109(2) . . ?
O58A Cl7A O55A 116(2) . . ?
O55A Cl7A O57A 109(2) . . ?
O55A Cl7A O56A 105(2) . . ?
O56B Cl7B O57B 107(2) . . ?
O56B Cl7B O55B 97(2) . . ?
O58B Cl7B O56B 134(2) . . ?
O58B Cl7B O57B 104(2) . . ?
O58B Cl7B O55B 117(2) . . ?
O57B Cl7B O55B 88(2) . . ?
O47 Cl5 O48 106.5(16) . . ?
O47 Cl5 O49 109.2(17) . . ?
O48 Cl5 O49 107.2(16) . . ?
O50 Cl5 O47 110.7(16) . . ?
O50 Cl5 O48 116.5(15) . . ?
O50 Cl5 O49 106.5(17) . . ?
O54 Cl6 O51 121(2) . . ?
O54 Cl6 O53 107.1(19) . . ?
O54 Cl6 O52 113(2) . . ?
O51 Cl6 O52 98.4(19) . . ?
O53 Cl6 O51 109.8(19) . . ?
O53 Cl6 O52 107(2) . . ?
O61A Cl8A O59A 108.4(19) . . ?
O60A Cl8A O61A 106.5(18) . . ?
O60A Cl8A O59A 104.4(19) . . ?
O62A Cl8A O61A 108.6(19) . . ?
O62A Cl8A O59A 105.6(19) . . ?
O62A Cl8A O60A 123(2) . . ?
O62B Cl8B O61B 94.8(16) . . ?
O60B Cl8B O62B 121.2(17) . . ?
O60B Cl8B O61B 109(2) . . ?
O60B Cl8B O59B 114.5(15) . . ?
O59B Cl8B O62B 107.0(15) . . ?
O59B Cl8B O61B 108.6(17) . . ?
O72 Cl11 O74 103.2(19) . . ?
O71 Cl11 O72 117.3(16) . . ?
O71 Cl11 O73 112.5(17) . . ?
O71 Cl11 O74 99.9(17) . . ?
O73 Cl11 O72 114.2(18) . . ?
O73 Cl11 O74 107.6(19) . . ?
O67 Cl10 O68 106(2) . . ?
O67 Cl10 O69 112(2) . . ?
O69 Cl10 O68 99(2) . . ?
O70 Cl10 O68 113(2) . . ?
O70 Cl10 O67 108(2) . . ?
O70 Cl10 O69 118(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd13 O13 C37 O14 -39.2(19) . . . . ?
Nd13 O13 C37 C38 145.5(10) . . . . ?
Nd13 O9 C25 O10 -36(2) . . . . ?
Nd13 O9 C25 C26 145.0(10) . . . . ?
Nd15 O13 C37 O14 164.7(9) . . . . ?
Nd15 O13 C37 C38 -10.7(15) . . . . ?
Nd15 O12 C31 O11 19(2) . . . . ?
Nd15 O12 C31 C32 -163.9(12) . . . . ?
Nd15 O30 C85 O29 17(3) . . . . ?
Nd15 O30 C85 C86 -167.1(13) . . . . ?
Nd15 N20 C42 N19 168.5(10) . . . . ?
Nd15 N20 C40 C41 -168.2(10) . . . . ?
Nd15 N20 C40 C39 12(2) . . . . ?
Nd15 N21 C38 C37 38.4(14) . . . . ?
Nd15 N21 C38 C39 -83.2(12) . . . . ?
Nd10 O15 C43 O16 -33(2) . . . . ?
Nd10 O15 C43 C44 142.2(10) . . . . ?
Nd10 O7 C19 O8 -41.3(18) . . . . ?
Nd10 O7 C19 C20 139.1(10) . . . . ?
Nd12 O14 C37 O13 20.0(19) . . . . ?
Nd12 O14 C37 C38 -164.8(10) . . . . ?
Nd12 O15 C43 O16 175.4(10) . . . . ?
Nd12 O15 C43 C44 -9.5(15) . . . . ?
Nd12 O28 C79 O27 19(3) . . . . ?
Nd12 O28 C79 C80 -155.8(13) . . . . ?
Nd12 N23 C46 C47 -171.2(13) . . . . ?
Nd12 N23 C46 C45 20(2) . . . . ?
Nd12 N23 C48 N22 171.9(13) . . . . ?
Nd12 N24 C44 C43 37.9(14) . . . . ?
Nd12 N24 C44 C45 -81.1(12) . . . . ?
Nd4 O19 C55 O20 -30(2) . . . . ?
Nd4 O19 C55 C56 148.1(12) . . . . ?
Nd4 O3 C7 O4 -37(3) . . . . ?
Nd4 O3 C7 C8 148.1(13) . . . . ?
Nd1 O11 C31 O12 -30(2) . . . . ?
Nd1 O11 C31 C32 152.6(12) . . . . ?
Nd1 O1 C1 O2 -36(2) . . . . ?
Nd1 O1 C1 C2 142.9(11) . . . . ?
Nd14 O29 C85 O30 -16(3) . . . . ?
Nd14 O29 C85 C86 168.0(13) . . . . ?
Nd14 O10 C25 O9 12(2) . . . . ?
Nd14 O10 C25 C26 -169.2(9) . . . . ?
Nd14 O1 C1 O2 170.8(11) . . . . ?
Nd14 O1 C1 C2 -10.0(18) . . . . ?
Nd14 N3 C2 C1 42.2(16) . . . . ?
Nd14 N3 C2 C3 -80.9(13) . . . . ?
Nd14 N2 C6 N1 170.7(14) . . . . ?
Nd14 N2 C4 C3 12(3) . . . . ?
Nd14 N2 C4 C5 -173.5(14) . . . . ?
Nd11 O27 C79 O28 -9(3) . . . . ?
Nd11 O27 C79 C80 165.2(13) . . . . ?
Nd11 O9 C25 O10 169.0(10) . . . . ?
Nd11 O9 C25 C26 -9.6(16) . . . . ?
Nd11 O8 C19 O7 11.7(18) . . . . ?
Nd11 O8 C19 C20 -168.7(9) . . . . ?
Nd11 N15 C26 C27 -78.3(12) . . . . ?
Nd11 N15 C26 C25 42.2(13) . . . . ?
Nd11 N14 C28 C27 9(2) . . . . ?
Nd11 N14 C28 C29 -173.2(14) . . . . ?
Nd11 N14 C30 N13 171.0(13) . . . . ?
Nd7 O5 C13 O6 -36(2) . . . . ?
Nd7 O5 C13 C14 145.7(12) . . . . ?
Nd7 O17 C49 O18 -37(2) . . . . ?
Nd7 O17 C49 C50 145.5(11) . . . . ?
Nd8 O25 O8W C73 -134(7) . . . . ?
Nd8 O25 C73 O9W 49(4) . . . . ?
Nd8 O25 C73 O26 18(5) . . . . ?
Nd8 O25 C73 O8W 105(10) . . . . ?
Nd8 O25 C73 C74 -158(2) . . . . ?
Nd8 O6 C13 O5 15(2) . . . . ?
Nd8 O6 C13 C14 -165.8(11) . . . . ?
Nd8 O7 C19 O8 171.0(9) . . . . ?
Nd8 O7 C19 C20 -8.6(16) . . . . ?
Nd8 O8W C73 O25 -56(9) . . . . ?
Nd8 O8W C73 O9W 72(3) . . . . ?
Nd8 O8W C73 O26 46(3) . . . . ?
Nd8 O8W C73 C74 -145.3(19) . . . . ?
Nd8 N12 C20 C21 -81.2(11) . . . . ?
Nd8 N12 C20 C19 37.9(14) . . . . ?
Nd8 N11 C24 N10 162.9(12) . . . . ?
Nd8 N11 C22 C23 -164.1(12) . . . . ?
Nd8 N11 C22 C21 17(2) . . . . ?
Nd3 O11 C31 O12 165.8(10) . . . . ?
Nd3 O11 C31 C32 -11.4(18) . . . . ?
Nd3 O20 C55 O19 14(2) . . . . ?
Nd3 O20 C55 C56 -163.7(13) . . . . ?
Nd3 O22 C61 O21 25(3) . . . . ?
Nd3 O22 C61 C62 -152.1(13) . . . . ?
Nd3 N18 C32 C33 -81.5(17) . . . . ?
Nd3 N18 C32 C31 44.6(18) . . . . ?
Nd3 N17 C34 C33 12(2) . . . . ?
Nd3 N17 C34 C35 -165.1(12) . . . . ?
Nd3 N17 C36 N16 169.0(11) . . . . ?
Nd2 O2 C1 O1 8(2) . . . . ?
Nd2 O2 C1 C2 -171.6(11) . . . . ?
Nd2 O21 C61 O22 -25(3) . . . . ?
Nd2 O21 C61 C62 152.9(13) . . . . ?
Nd2 O3 C7 O4 163.7(15) . . . . ?
Nd2 O3 C7 C8 -11(2) . . . . ?
Nd2 N6 C8 C7 45(2) . . . . ?
Nd2 N6 C8 C9 -78.6(15) . . . . ?
Nd2 N5 C10 C9 6(3) . . . . ?
Nd2 N5 C10 C11 -171.7(13) . . . . ?
Nd2 N5 C12 N4 176.2(12) . . . . ?
Nd9 O17 C49 O18 172.1(11) . . . . ?
Nd9 O17 C49 C50 -5.2(18) . . . . ?
Nd9 O16 C43 O15 4(2) . . . . ?
Nd9 O16 C43 C44 -171.2(9) . . . . ?
Nd9 O9W O26 C73 -134.0(16) . . . . ?
Nd9 O9W C73 O25 -75(3) . . . . ?
Nd9 O9W C73 O26 52(3) . . . . ?
Nd9 O9W C73 O8W -86(3) . . . . ?
Nd9 O9W C73 C74 134(2) . . . . ?
Nd9 O26 C73 O25 -11(5) . . . . ?
Nd9 O26 C73 O9W -81(4) . . . . ?
Nd9 O26 C73 O8W -28(4) . . . . ?
Nd9 O26 C73 C74 163.8(19) . . . . ?
Nd9 N26 C52 C53 -173.8(11) . . . . ?
Nd9 N26 C52 C51 5(2) . . . . ?
Nd9 N26 C54 N25 174.7(12) . . . . ?
Nd9 N27 C50 C49 45.5(15) . . . . ?
Nd9 N27 C50 C51 -77.2(13) . . . . ?
Nd5 O23 C67 O24 31(4) . . . . ?
Nd5 O23 C67 C68 -144.3(19) . . . . ?
Nd5 O5 C13 O6 166.8(11) . . . . ?
Nd5 O5 C13 C14 -12.0(19) . . . . ?
Nd5 O4 C7 O3 20(3) . . . . ?
Nd5 O4 C7 C8 -165.1(15) . . . . ?
Nd5 N9 C14 C13 42.0(17) . . . . ?
Nd5 N9 C14 C15 -76.9(15) . . . . ?
Nd5 N8 C18 N7 170.2(16) . . . . ?
Nd5 N8 C16 C17 -169.5(14) . . . . ?
Nd5 N8 C16 C15 14(3) . . . . ?
Nd6 O24 C67 O23 -11(5) . . . . ?
Nd6 O24 C67 C68 164.4(19) . . . . ?
Nd6 O19 C55 O20 166.2(11) . . . . ?
Nd6 O19 C55 C56 -15.8(18) . . . . ?
Nd6 O18 C49 O17 9(2) . . . . ?
Nd6 O18 C49 C50 -173.4(10) . . . . ?
Nd6 N29 C58 C59 -179.5(14) . . . . ?
Nd6 N29 C58 C57 6(2) . . . . ?
Nd6 N29 C60 N28 178.8(12) . . . . ?
Nd6 N30 C56 C55 39.9(19) . . . . ?
Nd6 N30 C56 C57 -80.6(13) . . . . ?
O14 C37 C38 N21 165.3(12) . . . . ?
O14 C37 C38 C39 -71.7(16) . . . . ?
O23 C67 C68 N36 -178(2) . . . . ?
O23 C67 C68 C69 -44(3) . . . . ?
O13 C37 C38 N21 -19.1(17) . . . . ?
O13 C37 C38 C39 103.8(14) . . . . ?
O29 C85 C86 N45 -14(3) . . . . ?
O29 C85 C86 C87 111(2) . . . . ?
O25 O8W C73 O9W 128(10) . . . . ?
O25 O8W C73 O26 103(10) . . . . ?
O25 O8W C73 C74 -89(10) . . . . ?
O25 C73 C74 N39 172(3) . . . . ?
O25 C73 C74 C75 -62(3) . . . . ?
O24 C67 C68 N36 6(3) . . . . ?
O24 C67 C68 C69 140(2) . . . . ?
O19 C55 C56 N30 -18(2) . . . . ?
O19 C55 C56 C57 103.4(15) . . . . ?
O30 C85 C86 N45 169.9(17) . . . . ?
O30 C85 C86 C87 -66(2) . . . . ?
O2 C1 C2 N3 157.1(14) . . . . ?
O2 C1 C2 C3 -80.2(18) . . . . ?
O18 C49 C50 N27 155.4(14) . . . . ?
O18 C49 C50 C51 -79.9(18) . . . . ?
O17 C49 C50 N27 -27.1(19) . . . . ?
O17 C49 C50 C51 97.7(16) . . . . ?
O21 C61 C62 N33 0(3) . . . . ?
O21 C61 C62 C63 118.1(19) . . . . ?
O3 C7 C8 N6 -22(2) . . . . ?
O3 C7 C8 C9 102(2) . . . . ?
O20 C55 C56 N30 160.1(15) . . . . ?
O20 C55 C56 C57 -78.6(18) . . . . ?
O1 C1 C2 N3 -22(2) . . . . ?
O1 C1 C2 C3 100.6(16) . . . . ?
O22 C61 C62 N33 177.9(17) . . . . ?
O22 C61 C62 C63 -64(2) . . . . ?
O4 C7 C8 N6 162.2(19) . . . . ?
O4 C7 C8 C9 -73(2) . . . . ?
O9W O26 C73 O25 70(5) . . . . ?
O9W O26 C73 O8W 54(4) . . . . ?
O9W O26 C73 C74 -115(4) . . . . ?
O9W C73 C74 N39 -37(4) . . . . ?
O9W C73 C74 C75 89(3) . . . . ?
O26 O9W C73 O25 -127(4) . . . . ?
O26 O9W C73 O8W -138(4) . . . . ?
O26 O9W C73 C74 82(4) . . . . ?
O26 C73 C74 N39 -4(3) . . . . ?
O26 C73 C74 C75 122(3) . . . . ?
O8W O25 C73 O9W -56(10) . . . . ?
O8W O25 C73 O26 -87(10) . . . . ?
O8W O25 C73 C74 97(10) . . . . ?
O8W C73 C74 N39 -173(2) . . . . ?
O8W C73 C74 C75 -47(3) . . . . ?
N15 C26 C25 O9 -22.3(17) . . . . ?
N15 C26 C25 O10 159.1(12) . . . . ?
N10 C23 C22 N11 1.2(19) . . . . ?
N10 C23 C22 C21 -179.9(15) . . . . ?
N32 C64 C65 N31 -7(3) . . . . ?
N21 C38 C39 C40 72.5(16) . . . . ?
N36 C68 C69 C70 59(3) . . . . ?
N35 C70 C71 N34 -2(3) . . . . ?
N9 C14 C13 O6 160.7(15) . . . . ?
N9 C14 C13 O5 -20(2) . . . . ?
N9 C14 C15 C16 74(2) . . . . ?
N19 C41 C40 N20 0.7(17) . . . . ?
N19 C41 C40 C39 -179.5(14) . . . . ?
N12 C20 C21 C22 71.5(15) . . . . ?
N12 C20 C19 O7 -19.6(17) . . . . ?
N12 C20 C19 O8 160.8(11) . . . . ?
N26 C52 C53 N25 0(2) . . . . ?
N26 C52 C51 C50 -31(3) . . . . ?
N2 C4 C5 N1 6(3) . . . . ?
N29 C58 C59 N28 2(2) . . . . ?
N29 C58 C57 C56 -34(3) . . . . ?
N23 C46 C47 N22 6(2) . . . . ?
N23 C46 C45 C44 -39(2) . . . . ?
N18 C32 C31 O12 160.0(15) . . . . ?
N18 C32 C31 O11 -23(2) . . . . ?
N39 C74 C75 C76 66(3) . . . . ?
N45 C86 C87 C88 63(3) . . . . ?
N5 C10 C11 N4 -5(2) . . . . ?
N41 C82 C83 N40 5(3) . . . . ?
N41 C82 C81 C80 66(4) . . . . ?
N7 C17 C16 N8 1(2) . . . . ?
N7 C17 C16 C15 177.3(19) . . . . ?
N42 C80 C81 C82 60(3) . . . . ?
N42 C80 C79 O27 -6(3) . . . . ?
N42 C80 C79 O28 169.2(17) . . . . ?
N38 C76 C77 N37 1(3) . . . . ?
N44 C88 C89 N43 -5(3) . . . . ?
N44 C88 C87 C86 92(3) . . . . ?
N17 C34 C35 N16 -5(2) . . . . ?
N8 C16 C15 C14 -37(3) . . . . ?
N14 C28 C27 C26 -35(2) . . . . ?
N14 C28 C29 N13 3(2) . . . . ?
N24 C44 C43 O15 -18.8(17) . . . . ?
N24 C44 C43 O16 156.7(12) . . . . ?
N24 C44 C45 C46 72.8(17) . . . . ?
N27 C50 C51 C52 74(2) . . . . ?
C46 N23 C48 N22 8(2) . . . . ?
C33 C34 C35 N16 178.0(18) . . . . ?
C33 C32 C31 O12 -73(2) . . . . ?
C33 C32 C31 O11 104.0(17) . . . . ?
C34 N17 C36 N16 0(2) . . . . ?
C34 C33 C32 N18 76(2) . . . . ?
C34 C33 C32 C31 -46(2) . . . . ?
C48 N23 C46 C47 -9(2) . . . . ?
C48 N23 C46 C45 -177.7(16) . . . . ?
C48 N22 C47 C46 -1(3) . . . . ?
C47 N22 C48 N23 -4(3) . . . . ?
C47 C46 C45 C44 153.3(17) . . . . ?
C28 N14 C30 N13 -3(2) . . . . ?
C28 C27 C26 N15 74.1(18) . . . . ?
C28 C27 C26 C25 -46.1(18) . . . . ?
C82 N41 C84 N40 0(2) . . . . ?
C58 N29 C60 N28 1(2) . . . . ?
C58 C57 C56 N30 77(2) . . . . ?
C58 C57 C56 C55 -46(2) . . . . ?
C43 C44 C45 C46 -47.7(17) . . . . ?
C83 N40 C84 N41 3(3) . . . . ?
C83 C82 C81 C80 -97(3) . . . . ?
C32 C33 C34 N17 -37(3) . . . . ?
C32 C33 C34 C35 139(2) . . . . ?
C85 C86 C87 C88 -59(3) . . . . ?
C3 C4 C5 N1 180(2) . . . . ?
C37 C38 C39 C40 -48.5(17) . . . . ?
C20 C21 C22 N11 -37(2) . . . . ?
C20 C21 C22 C23 144.5(16) . . . . ?
C6 N2 C4 C3 -177.4(19) . . . . ?
C6 N2 C4 C5 -3(2) . . . . ?
C6 N1 C5 C4 -6(3) . . . . ?
C4 N2 C6 N1 -1(2) . . . . ?
C4 C3 C2 N3 77.9(19) . . . . ?
C4 C3 C2 C1 -44(2) . . . . ?
C63 C64 C65 N31 178(2) . . . . ?
C24 N10 C23 C22 -4(2) . . . . ?
C24 N11 C22 C23 2.5(19) . . . . ?
C24 N11 C22 C21 -176.5(16) . . . . ?
C27 C28 C29 N13 -179.4(17) . . . . ?
C27 C26 C25 O9 99.8(14) . . . . ?
C27 C26 C25 O10 -78.8(15) . . . . ?
C5 N1 C6 N2 4(3) . . . . ?
C66 N31 C65 C64 5(3) . . . . ?
C66 N32 C64 C63 -179(2) . . . . ?
C66 N32 C64 C65 7(3) . . . . ?
C62 C63 C64 N32 75(3) . . . . ?
C62 C63 C64 C65 -111(2) . . . . ?
C9 C10 C11 N4 177.0(19) . . . . ?
C10 N5 C12 N4 2(2) . . . . ?
C10 C9 C8 N6 76(2) . . . . ?
C10 C9 C8 C7 -47(3) . . . . ?
C11 N4 C12 N5 -5(2) . . . . ?
C64 N32 C66 N31 -4(3) . . . . ?
C64 C63 C62 N33 50(2) . . . . ?
C64 C63 C62 C61 -69(2) . . . . ?
C36 N17 C34 C33 -179.8(16) . . . . ?
C36 N17 C34 C35 3.3(18) . . . . ?
C36 N16 C35 C34 5(2) . . . . ?
C67 C68 C69 C70 -71(2) . . . . ?
C68 C69 C70 N35 82(3) . . . . ?
C68 C69 C70 C71 -90(3) . . . . ?
C69 C70 C71 N34 171(3) . . . . ?
C70 N35 C72 N34 -3(3) . . . . ?
C71 N34 C72 N35 2(3) . . . . ?
C73 O25 O8W Nd8 134(7) . . . . ?
C73 O9W O26 Nd9 134.0(16) . . . . ?
C73 C74 C75 C76 -60(3) . . . . ?
C23 N10 C24 N11 6(2) . . . . ?
C72 N34 C71 C70 0(3) . . . . ?
C72 N35 C70 C69 -170(3) . . . . ?
C72 N35 C70 C71 3(2) . . . . ?
C17 N7 C18 N8 2(3) . . . . ?
C17 C16 C15 C14 146(2) . . . . ?
C74 C75 C76 N38 82(3) . . . . ?
C74 C75 C76 C77 -97(3) . . . . ?
C88 N44 C90 N43 -2(3) . . . . ?
C75 C76 C77 N37 180(2) . . . . ?
C59 N28 C60 N29 0(2) . . . . ?
C59 C58 C57 C56 152(2) . . . . ?
C49 C50 C51 C52 -48(2) . . . . ?
C21 C20 C19 O7 100.6(14) . . . . ?
C21 C20 C19 O8 -79.1(14) . . . . ?
C13 C14 C15 C16 -44(2) . . . . ?
C76 N38 C78 N37 0(3) . . . . ?
C41 N19 C42 N20 2.2(19) . . . . ?
C81 C80 C79 O27 108(2) . . . . ?
C81 C80 C79 O28 -77(2) . . . . ?
C81 C82 C83 N40 170(2) . . . . ?
C52 N26 C54 N25 1(2) . . . . ?
C42 N20 C40 C41 0.6(16) . . . . ?
C42 N20 C40 C39 -179.2(14) . . . . ?
C42 N19 C41 C40 -1.7(18) . . . . ?
C77 N37 C78 N38 0(4) . . . . ?
C12 N5 C10 C9 179.7(18) . . . . ?
C12 N5 C10 C11 2(2) . . . . ?
C12 N4 C11 C10 6(2) . . . . ?
C18 N7 C17 C16 -1(3) . . . . ?
C18 N8 C16 C17 0(2) . . . . ?
C18 N8 C16 C15 -176.5(18) . . . . ?
C89 N43 C90 N44 -1(3) . . . . ?
C89 C88 C87 C86 -90(3) . . . . ?
C78 N37 C77 C76 -1(3) . . . . ?
C78 N38 C76 C75 -179(3) . . . . ?
C78 N38 C76 C77 0(3) . . . . ?
C38 C39 C40 N20 -34(2) . . . . ?
C38 C39 C40 C41 146.5(15) . . . . ?
C16 N8 C18 N7 -1(2) . . . . ?
C45 C46 C47 N22 174.8(17) . . . . ?
C45 C44 C43 O15 101.7(13) . . . . ?
C45 C44 C43 O16 -82.9(14) . . . . ?
C57 C58 C59 N28 177.3(18) . . . . ?
C40 N20 C42 N19 -1.7(17) . . . . ?
C79 C80 C81 C82 -55(3) . . . . ?
C87 C88 C89 N43 178(3) . . . . ?
C84 N41 C82 C83 -3(2) . . . . ?
C84 N41 C82 C81 -166(2) . . . . ?
C84 N40 C83 C82 -5(3) . . . . ?
C53 N25 C54 N26 -2(3) . . . . ?
C53 C52 C51 C50 146.8(19) . . . . ?
C54 N25 C53 C52 1(2) . . . . ?
C54 N26 C52 C53 -0.8(18) . . . . ?
C54 N26 C52 C51 177.8(18) . . . . ?
C15 C14 C13 O6 -77.9(19) . . . . ?
C15 C14 C13 O5 100.9(17) . . . . ?
C60 N29 C58 C59 -2(2) . . . . ?
C60 N29 C58 C57 -177.2(17) . . . . ?
C60 N28 C59 C58 -2(2) . . . . ?
C51 C52 C53 N25 -178.6(19) . . . . ?
C29 N13 C30 N14 5(3) . . . . ?
C29 C28 C27 C26 148(2) . . . . ?
C8 C9 C10 N5 -34(3) . . . . ?
C8 C9 C10 C11 144(2) . . . . ?
C30 N13 C29 C28 -5(3) . . . . ?
C30 N14 C28 C27 -177.9(17) . . . . ?
C30 N14 C28 C29 0(2) . . . . ?
C19 C20 C21 C22 -46.9(16) . . . . ?
C35 N16 C36 N17 -3(2) . . . . ?
C22 N11 C24 N10 -5(2) . . . . ?
C2 C3 C4 N2 -39(3) . . . . ?
C2 C3 C4 C5 149(2) . . . . ?
C90 N44 C88 C89 4(3) . . . . ?
C90 N44 C88 C87 -178(3) . . . . ?
C90 N43 C89 C88 3(3) . . . . ?
C65 N31 C66 N32 -1(3) . . . . ?
O77 Br2 Cl12 O78 70(4) . . . . ?
O77 Br2 Cl12 O76 150(3) . . . . ?
O77 Br2 Cl12 O75 -100(3) . . . . ?
O77 Br2 O78 Cl12 -34(2) . . . . ?
O77 Br2 O75 Cl12 35.4(15) . . . . ?
O77 Cl12 O78 Br2 127(3) . . . . ?
O77 Cl12 O76 Br2 155(3) . . . . ?
O77 Cl12 O75 Br2 -124(2) . . . . ?
O78 Br2 Cl12 O77 -70(4) . . . . ?
O78 Br2 Cl12 O76 80(4) . . . . ?
O78 Br2 Cl12 O75 -170(4) . . . . ?
O78 Br2 O75 Cl12 137(13) . . . . ?
O78 Cl12 O77 Br2 -36(2) . . . . ?
O78 Cl12 O76 Br2 38(2) . . . . ?
O78 Cl12 O75 Br2 -6(2) . . . . ?
O76 Br2 Cl12 O77 -150(3) . . . . ?
O76 Br2 Cl12 O78 -80(4) . . . . ?
O76 Br2 Cl12 O75 110(3) . . . . ?
O76 Br2 O78 Cl12 41(2) . . . . ?
O76 Br2 O75 Cl12 -37.7(15) . . . . ?
O76 Cl12 O77 Br2 -153(3) . . . . ?
O76 Cl12 O78 Br2 -116(3) . . . . ?
O76 Cl12 O75 Br2 115(2) . . . . ?
O75 Br2 Cl12 O77 100(3) . . . . ?
O75 Br2 Cl12 O78 170(4) . . . . ?
O75 Br2 Cl12 O76 -110(3) . . . . ?
O75 Br2 O78 Cl12 -133(14) . . . . ?
O75 Cl12 O77 Br2 83(3) . . . . ?
O75 Cl12 O78 Br2 10(4) . . . . ?
O75 Cl12 O76 Br2 -85(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.931(13)
2 0.069(13)
# start Validation Reply Form
_vrf_PLAT910_ndbr15_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note 
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ercl15
_database_code_depnum_ccdc_archive 'CCDC 2015734'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H148 Cl Er15 N42 O54, 10(Cl O4), 4(Cl), 13(O)'
_chemical_formula_sum            'C84 H148 Cl15 Er15 N42 O107'
_chemical_formula_weight         6499.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.242(2)
_cell_length_b                   35.945(4)
_cell_length_c                   17.279(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.095(4)
_cell_angle_gamma                90
_cell_volume                     9617.4(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    6.780
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.3045.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6154
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            267523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                41665
_reflns_number_total             44348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.671
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2311
_refine_ls_number_reflns         44348
_refine_ls_number_restraints     2448
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+317.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.901(17)
 0.099(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C46-C47 = N22-C47 = N22-C48 = N23-C48 = N23-C46
 1.37 with sigma of 0.02
 C46-C45
 1.5 with sigma of 0.02
 C2-C1 = N3-C2 = C3-C2
 1.5 with sigma of 0.02
 N41-C82 = C82-C83 = N40-C83 = N40-C84 = N41-C84
 1.37 with sigma of 0.02
 C70-C71 = N34-C71 = N34-C72 = N35-C72 = N35-C70
 1.37 with sigma of 0.02
 C65-C64 = N31-C65 = N31-C66 = N32-C66 = N32-C64
 1.37 with sigma of 0.02
 O28-C79 = O27-C79
 1.25 with sigma of 0.02
 N37-C78 = N37-C77 = C77-C76 = N38-C76 = N38-C78
 1.37 with sigma of 0.02
 O22-C61 = O21-C61
 1.25 with sigma of 0.02
 O5Q-O30
 3.15 with sigma of 0.02
 O7Q-O45
 3.2 with sigma of 0.02
 O7W-O59
 3.15 with sigma of 0.02
 O10Q-O35
 3.15 with sigma of 0.02
 O37-O15Q
 3.15 with sigma of 0.02
 O39-O26
 3.2 with sigma of 0.02
 O51_$1-O11W
 3.15 with sigma of 0.02
 O18Q-O34
 3.15 with sigma of 0.02
 Cl11-O54 = Cl11-O56 = Cl11-O55 = Cl11-O53
 1.5 with sigma of 0.02
 C8-C7 = C9-C8 = N6-C8
 1.5 with sigma of 0.02
 N33-C62
 1.5 with sigma of 0.02
 C62-C61 = C63-C62
 1.5 with sigma of 0.02
 N41-N40 = C84-C83
 2.2 with sigma of 0.04
 N40-C82 = C83-N41
 2.2 with sigma of 0.04
 N35-N34 = C72-C71
 2.2 with sigma of 0.04
 N35-C71 = N34-C70
 2.2 with sigma of 0.04
 C65-C66 = N32-N31
 2.2 with sigma of 0.04
 N32-C65 = N31-C64
 2.2 with sigma of 0.04
 C78-C77 = N38-N37
 2.2 with sigma of 0.04
 H81B_$2-H3WA
 2.2 with sigma of 0.04
 H63B-H33A
 2.1 with sigma of 0.04
 C58-C60 = N28-N29
 2.2 with sigma of 0.04
 Cl2-O33 \\sim Cl2-O35 \\sim Cl2-O36 \\sim Cl2-O34
 with sigma of 0.02
 O33-O36 \\sim O35-O34 \\sim O33-O34 \\sim O35-O36 \\sim O33-O35 \\sim O36-O34
 with sigma of 0.04
 Cl3-O29 \\sim Cl3-O32 \\sim Cl3-O30 \\sim Cl3-O31
 with sigma of 0.02
 O29-O30 \\sim O32-O31 \\sim O29-O31 \\sim O32-O30 \\sim O29-O32 \\sim O30-O31
 with sigma of 0.04
 Cl13-O61 \\sim Cl13-O62 \\sim Cl13-O64 \\sim Cl13-O63
 with sigma of 0.02
 O61-O64 \\sim O62-O63 \\sim O61-O63 \\sim O62-O64 \\sim O61-O62 \\sim O64-O63
 with sigma of 0.04
 Cl10-O50 \\sim Cl10-O49 \\sim Cl10-O51 \\sim Cl10-O52
 with sigma of 0.02
 O50-O51 \\sim O49-O52 \\sim O50-O52 \\sim O49-O51 \\sim O50-O49 \\sim O51-O52
 with sigma of 0.04
 Cl14-O66 \\sim Cl14-O65 \\sim Cl14-O68 \\sim Cl14-O67
 with sigma of 0.02
 O66-O68 \\sim O65-O67 \\sim O66-O67 \\sim O65-O68 \\sim O66-O65 \\sim O68-O67
 with sigma of 0.04
 Cl6-O44 \\sim Cl6-O42 \\sim Cl6-O41 \\sim Cl6-O43
 with sigma of 0.02
 O44-O41 \\sim O42-O43 \\sim O44-O43 \\sim O42-O41 \\sim O44-O42 \\sim O41-O43
 with sigma of 0.04
 Cl12-O58 \\sim Cl12-O60 \\sim Cl12-O59 \\sim Cl12-O57
 with sigma of 0.02
 O58-O59 \\sim O60-O57 \\sim O58-O57 \\sim O60-O59 \\sim O58-O60 \\sim O59-O57
 with sigma of 0.04
 Cl7-O48 \\sim Cl7-O45 \\sim Cl7-O47 \\sim Cl7-O46
 with sigma of 0.02
 O48-O47 \\sim O45-O46 \\sim O48-O46 \\sim O45-O47 \\sim O48-O45 \\sim O47-O46
 with sigma of 0.04
 Cl5-O39 \\sim Cl5-O38 \\sim Cl5-O40 \\sim Cl5-O37
 with sigma of 0.02
 O39-O40 \\sim O38-O37 \\sim O39-O37 \\sim O38-O40 \\sim O39-O38 \\sim O40-O37
 with sigma of 0.04
 O55-O53 \\sim O54-O56 \\sim O55-O56 \\sim O54-O53 \\sim O55-O54 \\sim O53-O56
 with sigma of 0.04
 Cl11-O55 \\sim Cl11-O54 \\sim Cl11-O53 \\sim Cl11-O56
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O21 \\sim O22 \\sim N31 \\sim N32 \\sim N33 \\sim C61 \\sim C62 \\sim C63 \\sim
C64 \\sim C65 \\sim C66: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Er3 \\sim O3W: within 4A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 4A
N22 \\sim N23 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim O33 \\sim O34 \\sim O35 \\sim O36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O29 \\sim O30 \\sim O31 \\sim O32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl13 \\sim O61 \\sim O62 \\sim O63 \\sim O64: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl10 \\sim O49 \\sim O50 \\sim O51 \\sim O52: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl14 \\sim O65 \\sim O66 \\sim O67 \\sim O68: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O41 \\sim O42 \\sim O43 \\sim O44: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N40 \\sim N41 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N34 \\sim N35 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl12 \\sim O57 \\sim O58 \\sim O59 \\sim O60: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl7 \\sim O45 \\sim O46 \\sim O47 \\sim O48: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O37 \\sim O38 \\sim O39 \\sim O40: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O9 \\sim O10 \\sim N13 \\sim N14 \\sim N15 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
O27 \\sim O28 \\sim N40 \\sim N41 \\sim N42 \\sim C79 \\sim C80 \\sim C81 \\sim
C82 \\sim C83 \\sim C84: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
N37 \\sim N38 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O5 \\sim O6 \\sim N9 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O11 \\sim O12 \\sim N16 \\sim N17 \\sim N18 \\sim C31 \\sim C32 \\sim C33 \\sim
C34 \\sim C35 \\sim C36: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Cl11 \\sim O53 \\sim O54 \\sim O55 \\sim O56: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(N38) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O1) \\sim Ueq,
Uanis(N13) \\sim Ueq, Uanis(O6W) \\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(O3W)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N30) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(N31) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(N32)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O32) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O35)
\\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O38) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(O40)
\\sim Ueq, Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O48) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O47)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O49) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O51)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O58) \\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(O60) \\sim Ueq, Uanis(O59)
\\sim Ueq, Uanis(O57) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O67) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(O66) \\sim Ueq, Uanis(O65)
\\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O62) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(O64)
\\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl15) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(N35) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(N42) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(N40) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(N41)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O20Q) \\sim Ueq, Uanis(O43) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O56) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(O54)
\\sim Ueq, Uanis(O53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3Q) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl2, O33, O34, O35, O36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O29, O30, O31, O32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, O61, O62, O63, O64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O49, O50, O51, O52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl14, O65, O66, O67, O68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O41, O42, O43, O44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O57, O58, O59, O60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, O45, O46, O47, O48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O37, O38, O39, O40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O53, O54, O55, O56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB)
6.b Rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C20(H20), C26(H26), C32(H32), C38(H38), C44(H44),
 C50(H50), C56(H56), C62(H62), C68(H68), C74(H74), C80(H80), O1Q(H1Q), O2Q(H2Q),
  O3Q(H3Q), O4Q(H4Q), O5Q(H5Q), O6Q(H6Q), O7Q(H7Q), O8Q(H8Q), O9Q(H9Q),
 O10Q(H10Q), O11Q(H11Q), O12Q(H12Q), O13Q(H13Q), O14Q(H14Q), O15Q(H15Q),
 O16Q(H16Q), O17Q(H17Q), O18Q(H18Q), O19Q(H19Q), O20Q(H20Q)
6.d Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B), N9(H9A,H9B), N12(H12A,H12B), N15(H15A,H15B),
 N18(H18A,H18B), N21(H21A,H21B), N24(H24A,H24B), N27(H27A,H27B), N30(H30A,H30B),
  C3(H3C,H3D), C9(H9C,H9D), C15(H15C,H15D), C21(H21C,H21D), C27(H27C,H27D),
 C33(H33D,H33E), C39(H39D,H39E), C45(H45A,H45B), C51(H51A,H51B), C57(H57A,H57B),
  C63(H63A,H63B), C69(H69A,H69B), C75(H75A,H75B), C81(H81A,H81B)
6.e Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N10(H10), N13(H13), N16(H16), N19(H19), N22(H22),
 N25(H25), N28(H28), N31(H31), N34(H34), N37(H37), N40(H40), C5(H5), C6(H6),
 C11(H11), C12(H12), C17(H17), C18(H18), C23(H23), C24(H24), C29(H29), C30(H30),
  C35(H35), C36(H36), C41(H41), C42(H42), C47(H47), C48(H48), C53(H53),
 C54(H54), C59(H59), C60(H60), C65(H65), C66(H66), C71(H71), C72(H72), C77(H77),
  C78(H78), C83(H83), C84(H84)
6.f Idealised Me refined as rotating group:
 N33(H33A,H33B,H33C), N36(H36A,H36B,H36C), N39(H39A,H39B,H39C), N42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.32237(7) -0.71193(3) 0.13428(7) 0.0307(2) Uani 1 1 d . . . . .
Er2 Er -0.40516(7) -0.63393(3) -0.02952(7) 0.0342(2) Uani 1 1 d . . . . .
Er3 Er -0.48636(8) -0.73456(4) -0.07738(8) 0.0450(3) Uani 1 1 d . U . . .
Er4 Er -0.26340(7) -0.70119(3) -0.04765(7) 0.0298(2) Uani 1 1 d . . . . .
Er5 Er -0.10322(7) -0.65325(3) -0.10991(7) 0.0299(2) Uani 1 1 d . . . . .
Er6 Er -0.19996(7) -0.75163(3) -0.18744(7) 0.0324(2) Uani 1 1 d . . . . .
Er7 Er -0.03153(7) -0.72883(3) 0.03630(7) 0.0291(2) Uani 1 1 d . . . . .
Er8 Er 0.19348(7) -0.70616(3) 0.20408(7) 0.0329(2) Uani 1 1 d . . . . .
Er9 Er 0.11489(7) -0.80464(3) 0.10814(7) 0.0305(2) Uani 1 1 d . . . . .
Er10 Er 0.05325(7) -0.75633(3) 0.26805(7) 0.0306(2) Uani 1 1 d . . . . .
Er11 Er 0.08398(8) -0.72370(4) 0.49243(8) 0.0392(3) Uani 1 1 d . . . . .
Er12 Er 0.03398(7) -0.82364(3) 0.40794(7) 0.0339(2) Uani 1 1 d . . . . .
Er13 Er -0.12869(7) -0.74559(3) 0.32732(7) 0.0309(2) Uani 1 1 d . . . . .
Er14 Er -0.28844(7) -0.67628(3) 0.33925(7) 0.0348(2) Uani 1 1 d . . . . .
Er15 Er -0.33374(7) -0.78171(3) 0.29357(7) 0.0352(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1396(4) -0.72845(17) 0.1444(4) 0.0332(11) Uani 1 1 d . . . . .
O1 O -0.3455(9) -0.6534(5) 0.1930(10) 0.027(3) Uani 1 1 d . U . . .
O2 O -0.4287(11) -0.6118(5) 0.0901(13) 0.039(4) Uani 1 1 d . . . . .
O3 O -0.2931(10) -0.6357(5) -0.0803(12) 0.036(4) Uani 1 1 d . . . . .
O4 O -0.2226(13) -0.6090(5) -0.1502(13) 0.044(4) Uani 1 1 d . . . . .
O5 O 0.0312(10) -0.6707(5) 0.0130(9) 0.027(3) Uani 1 1 d . U . . .
O6 O 0.1736(12) -0.6657(5) 0.0876(11) 0.035(4) Uani 1 1 d . U . . .
O7 O 0.1676(11) -0.7142(5) 0.3303(11) 0.037(4) Uani 1 1 d . . . . .
O8 O 0.2040(11) -0.7012(5) 0.4675(11) 0.040(4) Uani 1 1 d . . . . .
O9 O -0.0687(12) -0.7026(5) 0.4424(12) 0.043(3) Uani 1 1 d . U . . .
O10 O -0.1637(12) -0.6689(5) 0.4704(11) 0.041(3) Uani 1 1 d . U . . .
O11 O -0.4378(10) -0.7546(5) 0.0748(10) 0.035(3) Uani 1 1 d . U . . .
O12 O -0.4626(11) -0.7892(5) 0.1699(11) 0.038(3) Uani 1 1 d . U . . .
O13 O -0.1863(13) -0.8056(6) 0.3523(14) 0.047(5) Uani 1 1 d . . . . .
O14 O -0.0827(12) -0.8452(5) 0.4337(12) 0.037(4) Uani 1 1 d . . . . .
O15 O 0.0839(12) -0.8223(4) 0.2942(11) 0.035(4) Uani 1 1 d . . . . .
O16 O 0.1555(12) -0.8480(5) 0.2275(13) 0.038(4) Uani 1 1 d . . . . .
O17 O -0.0060(11) -0.7879(4) -0.0239(10) 0.032(4) Uani 1 1 d . . . . .
O18 O -0.0853(10) -0.7903(5) -0.1680(10) 0.033(4) Uani 1 1 d . . . . .
O19 O -0.3298(10) -0.7439(5) -0.1641(13) 0.043(5) Uani 1 1 d . . . . .
O20 O -0.4636(13) -0.7567(5) -0.1966(12) 0.044(5) Uani 1 1 d . . . . .
O21 O -0.552(2) -0.6223(9) -0.094(2) 0.089(5) Uani 1 1 d D U . . .
O22 O -0.601(2) -0.6817(9) -0.137(2) 0.097(5) Uani 1 1 d D U . . .
O23 O -0.1466(10) -0.6401(5) -0.2518(10) 0.030(3) Uani 1 1 d . . . . .
O24 O -0.2229(14) -0.6663(6) -0.3773(13) 0.053(5) Uani 1 1 d . . . . .
O25 O 0.2549(12) -0.8193(5) 0.1477(11) 0.037(4) Uani 1 1 d . . . . .
O26 O 0.3836(14) -0.7948(7) 0.2126(15) 0.075(8) Uani 1 1 d D U . . .
O27 O 0.1436(16) -0.7720(9) 0.6031(16) 0.082(5) Uani 1 1 d D U . . .
O28 O 0.1011(16) -0.8316(9) 0.5542(15) 0.079(5) Uani 1 1 d D U . . .
N1 N -0.1592(17) -0.5635(8) 0.3705(16) 0.051(6) Uani 1 1 d . . . . .
H1 H -0.110692 -0.550757 0.391476 0.062 Uiso 1 1 calc R U . . .
N2 N -0.2477(15) -0.6099(7) 0.3507(13) 0.043(4) Uani 1 1 d . U . . .
N3 N -0.4274(15) -0.6419(6) 0.2874(13) 0.039(5) Uani 1 1 d D U . . .
H3A H -0.471494 -0.658343 0.262201 0.047 Uiso 1 1 calc R U . . .
H3B H -0.431757 -0.631901 0.333736 0.047 Uiso 1 1 calc R U . . .
N4 N -0.234(2) -0.5348(8) 0.103(2) 0.065(8) Uani 1 1 d . . . . .
H4 H -0.197783 -0.523740 0.150837 0.078 Uiso 1 1 calc R U . . .
N5 N -0.3270(16) -0.5737(7) 0.0142(19) 0.051(6) Uani 1 1 d . . . . .
N6 N -0.4390(12) -0.6011(6) -0.1667(13) 0.034(5) Uani 1 1 d D . . . .
H6A H -0.465582 -0.617338 -0.211022 0.041 Uiso 1 1 calc R U . . .
H6B H -0.477018 -0.582454 -0.172994 0.041 Uiso 1 1 calc R U . . .
N7 N -0.0219(17) -0.5465(6) 0.0486(14) 0.044(6) Uani 1 1 d . . . . .
H7 H -0.034421 -0.530186 0.079375 0.053 Uiso 1 1 calc R U . . .
N8 N -0.0397(12) -0.5942(6) -0.0380(13) 0.033(4) Uani 1 1 d . . . . .
N9 N 0.0283(10) -0.6438(6) -0.1284(11) 0.026(4) Uani 1 1 d . U . . .
H9A H 0.037081 -0.664465 -0.153852 0.031 Uiso 1 1 calc R U . . .
H9B H 0.018895 -0.624489 -0.165548 0.031 Uiso 1 1 calc R U . . .
N10 N 0.1610(17) -0.5854(7) 0.2634(15) 0.047(6) Uani 1 1 d . . . . .
H10 H 0.132907 -0.564288 0.244950 0.057 Uiso 1 1 calc R U . . .
N11 N 0.2001(14) -0.6433(6) 0.2637(13) 0.033(4) Uani 1 1 d . . . . .
N12 N 0.3241(13) -0.7061(7) 0.3451(14) 0.040(5) Uani 1 1 d . . . . .
H12A H 0.343775 -0.729847 0.357419 0.048 Uiso 1 1 calc R U . . .
H12B H 0.365736 -0.692469 0.339381 0.048 Uiso 1 1 calc R U . . .
N13 N 0.0907(16) -0.5957(7) 0.4662(15) 0.046(4) Uani 1 1 d . U . . .
H13 H 0.097822 -0.576968 0.437193 0.055 Uiso 1 1 calc R U . . .
N14 N 0.0840(15) -0.6536(7) 0.5040(14) 0.042(3) Uani 1 1 d . U . . .
N15 N 0.0386(14) -0.7114(6) 0.6083(14) 0.040(3) Uani 1 1 d . U . . .
H15A H 0.018918 -0.732911 0.621042 0.048 Uiso 1 1 calc R U . . .
H15B H 0.085316 -0.703806 0.656581 0.048 Uiso 1 1 calc R U . . .
N16 N -0.4615(16) -0.8624(7) -0.0825(15) 0.047(4) Uani 1 1 d . U . . .
H16 H -0.432162 -0.881792 -0.086268 0.056 Uiso 1 1 calc R U . . .
N17 N -0.5006(15) -0.8050(7) -0.0767(14) 0.042(3) Uani 1 1 d . U . . .
N18 N -0.6057(14) -0.7463(7) -0.0356(14) 0.039(3) Uani 1 1 d . U . . .
H18A H -0.619469 -0.724594 -0.017430 0.047 Uiso 1 1 calc R U . . .
H18B H -0.653254 -0.754229 -0.082605 0.047 Uiso 1 1 calc R U . . .
N19 N -0.3594(15) -0.8949(8) 0.169(2) 0.056(7) Uani 1 1 d . . . . .
H19 H -0.376426 -0.907828 0.121043 0.067 Uiso 1 1 calc R U . . .
N20 N -0.3444(15) -0.8481(7) 0.2560(17) 0.045(6) Uani 1 1 d . . . . .
N21 N -0.2850(16) -0.8155(6) 0.4329(16) 0.045(6) Uani 1 1 d . . . . .
H21A H -0.262702 -0.798782 0.476845 0.054 Uiso 1 1 calc R U . . .
H21B H -0.331573 -0.826392 0.435242 0.054 Uiso 1 1 calc R U . . .
N22 N -0.1020(15) -0.9241(6) 0.2358(15) 0.048(5) Uani 1 1 d D U . . .
H22 H -0.150556 -0.934579 0.199591 0.057 Uiso 1 1 calc R U . . .
N23 N -0.0083(14) -0.8831(6) 0.3313(14) 0.041(4) Uani 1 1 d D U . . .
N24 N 0.1706(17) -0.8563(7) 0.4403(14) 0.047(6) Uani 1 1 d . . . . .
H24A H 0.214752 -0.840008 0.467685 0.056 Uiso 1 1 calc R U . . .
H24B H 0.176552 -0.874984 0.477917 0.056 Uiso 1 1 calc R U . . .
N25 N -0.0462(14) -0.9112(7) 0.0257(17) 0.045(6) Uani 1 1 d . . . . .
H25 H -0.075660 -0.928306 0.037889 0.055 Uiso 1 1 calc R U . . .
N26 N 0.0415(13) -0.8639(6) 0.0430(13) 0.037(5) Uani 1 1 d . . . . .
N27 N 0.1308(12) -0.8146(5) -0.0276(11) 0.027(4) Uani 1 1 d . . . . .
H27A H 0.157156 -0.794249 -0.036484 0.033 Uiso 1 1 calc R U . . .
H27B H 0.166614 -0.834350 -0.019361 0.033 Uiso 1 1 calc R U . . .
N28 N -0.2606(15) -0.8725(6) -0.1572(18) 0.047(6) Uani 1 1 d D . . . .
H28 H -0.243057 -0.893884 -0.130109 0.056 Uiso 1 1 calc R U . . .
N29 N -0.2593(17) -0.8142(6) -0.1940(18) 0.047(6) Uani 1 1 d D . . . .
N30 N -0.3382(11) -0.7515(6) -0.3187(10) 0.027(4) Uani 1 1 d . U . . .
H30A H -0.350531 -0.727867 -0.339421 0.032 Uiso 1 1 calc R U . . .
H30B H -0.333005 -0.765790 -0.359615 0.032 Uiso 1 1 calc R U . . .
N31 N -0.679(3) -0.5620(9) -0.374(3) 0.102(6) Uani 1 1 d D U . . .
H31 H -0.676455 -0.539940 -0.394700 0.122 Uiso 1 1 calc R U . . .
N32 N -0.652(3) -0.6226(9) -0.336(3) 0.098(5) Uani 1 1 d D U . . .
N33 N -0.695(3) -0.5897(10) -0.142(3) 0.096(7) Uani 1 1 d D U . . .
H33A H -0.703759 -0.575810 -0.188691 0.115 Uiso 1 1 calc DR U . . .
H33B H -0.643163 -0.584021 -0.097631 0.115 Uiso 1 1 calc R U . . .
H33C H -0.737891 -0.584822 -0.125511 0.115 Uiso 1 1 calc R U . . .
N34 N -0.299(2) -0.4961(8) -0.520(2) 0.096(8) Uani 1 1 d D U . . .
H34 H -0.297130 -0.472048 -0.528460 0.116 Uiso 1 1 calc R U . . .
N35 N -0.347(2) -0.5525(9) -0.523(2) 0.089(7) Uani 1 1 d D U . . .
N36 N -0.2149(19) -0.5737(7) -0.2920(16) 0.053(7) Uani 1 1 d . . . . .
H36A H -0.246847 -0.552515 -0.310067 0.064 Uiso 1 1 calc R U . . .
H36B H -0.158202 -0.568235 -0.275262 0.064 Uiso 1 1 calc R U . . .
H36C H -0.221521 -0.583521 -0.246791 0.064 Uiso 1 1 calc R U . . .
N37 N 0.523(2) -0.9667(9) 0.281(2) 0.093(7) Uani 1 1 d D U . . .
H37 H 0.535074 -0.989812 0.273791 0.112 Uiso 1 1 calc R U . . .
N38 N 0.521(2) -0.9118(9) 0.341(2) 0.084(7) Uani 1 1 d D U . . .
N39 N 0.2979(18) -0.8853(7) 0.218(2) 0.064(8) Uani 1 1 d . . . . .
H39A H 0.280150 -0.892945 0.162202 0.076 Uiso 1 1 calc R U . . .
H39B H 0.252863 -0.874548 0.223256 0.076 Uiso 1 1 calc R U . . .
H39C H 0.316896 -0.905324 0.253487 0.076 Uiso 1 1 calc R U . . .
N40 N 0.386(2) -0.8853(10) 0.681(2) 0.096(6) Uani 1 1 d D U . . .
H40 H 0.418529 -0.904805 0.685568 0.116 Uiso 1 1 calc R U . . .
N41 N 0.331(2) -0.8279(9) 0.6488(19) 0.088(5) Uani 1 1 d D U . . .
N42 N 0.1419(19) -0.8603(11) 0.699(2) 0.083(7) Uani 1 1 d . U . . .
H42A H 0.160371 -0.873226 0.664777 0.100 Uiso 1 1 calc R U . . .
H42B H 0.083151 -0.860325 0.674332 0.100 Uiso 1 1 calc R U . . .
H42C H 0.162824 -0.871077 0.751709 0.100 Uiso 1 1 calc R U . . .
C1 C -0.4087(14) -0.6277(7) 0.1604(14) 0.034(5) Uani 1 1 d D U . . .
C2 C -0.4382(17) -0.6113(6) 0.2245(14) 0.040(5) Uani 1 1 d D U . . .
H2 H -0.501363 -0.605952 0.192394 0.048 Uiso 1 1 calc R U . . .
C3 C -0.3938(17) -0.5757(7) 0.2657(17) 0.043(5) Uani 1 1 d D U . . .
H3C H -0.413955 -0.567966 0.308749 0.051 Uiso 1 1 calc R U . . .
H3D H -0.410911 -0.556115 0.220968 0.051 Uiso 1 1 calc R U . . .
C4 C -0.2957(18) -0.5785(9) 0.3099(16) 0.041(5) Uani 1 1 d . U . . .
C5 C -0.240(2) -0.5502(9) 0.3221(19) 0.049(7) Uani 1 1 d . . . . .
H5 H -0.253959 -0.525591 0.300549 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1679(16) -0.5996(9) 0.3802(15) 0.040(5) Uani 1 1 d . U . . .
H6 H -0.120518 -0.616223 0.406042 0.048 Uiso 1 1 calc R U . . .
C7 C -0.2882(13) -0.6119(7) -0.1338(15) 0.029(5) Uani 1 1 d D U . . .
C8 C -0.3624(12) -0.5850(5) -0.1731(15) 0.029(5) Uani 1 1 d D U . . .
H8 H -0.376824 -0.582040 -0.235526 0.035 Uiso 1 1 calc R U . . .
C9 C -0.3385(17) -0.5468(7) -0.1300(18) 0.040(6) Uani 1 1 d D . . . .
H9C H -0.294684 -0.535245 -0.145002 0.049 Uiso 1 1 calc R U . . .
H9D H -0.390389 -0.530701 -0.153650 0.049 Uiso 1 1 calc R U . . .
C10 C -0.303(2) -0.5479(8) -0.033(2) 0.053(8) Uani 1 1 d . . . . .
C11 C -0.2506(19) -0.5246(7) 0.0219(19) 0.041(6) Uani 1 1 d . . . . .
H11 H -0.227020 -0.503399 0.007304 0.049 Uiso 1 1 calc R U . . .
C12 C -0.282(2) -0.5650(9) 0.098(2) 0.057(8) Uani 1 1 d . . . . .
H12 H -0.284122 -0.577912 0.144598 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1045(16) -0.6600(7) 0.0217(14) 0.032(4) Uani 1 1 d . U . . .
C14 C 0.1064(15) -0.6363(7) -0.0518(13) 0.029(4) Uani 1 1 d . U . . .
H14 H 0.157066 -0.644002 -0.061703 0.035 Uiso 1 1 calc R U . . .
C15 C 0.117(2) -0.5966(7) -0.0247(19) 0.043(6) Uani 1 1 d . . . . .
H15C H 0.119212 -0.581439 -0.071526 0.051 Uiso 1 1 calc R U . . .
H15D H 0.173263 -0.593815 0.026525 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0483(18) -0.5813(7) -0.0037(15) 0.036(6) Uani 1 1 d . . . . .
C17 C 0.054(3) -0.5503(8) 0.0469(17) 0.057(9) Uani 1 1 d . . . . .
H17 H 0.103084 -0.534736 0.075006 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0771(17) -0.5724(8) -0.0054(15) 0.038(6) Uani 1 1 d . . . . .
H18 H -0.136395 -0.574193 -0.017618 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2215(17) -0.7024(7) 0.4079(15) 0.039(6) Uani 1 1 d . . . . .
C20 C 0.3129(15) -0.6909(7) 0.4214(15) 0.034(5) Uani 1 1 d . . . . .
H20 H 0.358564 -0.700300 0.477458 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3105(16) -0.6476(7) 0.4173(19) 0.040(6) Uani 1 1 d . . . . .
H21C H 0.305562 -0.638690 0.469249 0.049 Uiso 1 1 calc R U . . .
H21D H 0.367537 -0.639251 0.423184 0.049 Uiso 1 1 calc R U . . .
C22 C 0.245(2) -0.6277(9) 0.3438(18) 0.045(7) Uani 1 1 d . . . . .
C23 C 0.222(2) -0.5921(8) 0.344(2) 0.049(7) Uani 1 1 d . . . . .
H23 H 0.244115 -0.575119 0.390832 0.059 Uiso 1 1 calc R U . . .
C24 C 0.150(2) -0.6154(8) 0.217(2) 0.049(7) Uani 1 1 d . . . . .
H24 H 0.111699 -0.617186 0.157992 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0937(18) -0.6857(8) 0.4928(17) 0.039(3) Uani 1 1 d . U . . .
C26 C -0.0320(17) -0.6818(8) 0.5826(17) 0.039(3) Uani 1 1 d . U . . .
H26 H -0.063692 -0.685614 0.618445 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0140(18) -0.6439(8) 0.6073(17) 0.040(3) Uani 1 1 d . U . . .
H27C H -0.027130 -0.625180 0.609276 0.047 Uiso 1 1 calc R U . . .
H27D H 0.062243 -0.645830 0.665839 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0491(19) -0.6306(8) 0.5458(17) 0.042(3) Uani 1 1 d . U . . .
C29 C 0.0552(18) -0.5946(8) 0.5222(17) 0.042(4) Uani 1 1 d . U . . .
H29 H 0.037610 -0.572840 0.541564 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1136(19) -0.6325(8) 0.4638(18) 0.044(4) Uani 1 1 d . U . . .
H30 H 0.146999 -0.640966 0.435821 0.053 Uiso 1 1 calc R U . . .
C31 C -0.4853(16) -0.7739(8) 0.1001(16) 0.036(3) Uani 1 1 d . U . . .
C32 C -0.5809(16) -0.7752(8) 0.0356(16) 0.039(3) Uani 1 1 d . U . . .
H32 H -0.616623 -0.771060 0.067385 0.047 Uiso 1 1 calc R U . . .
C33 C -0.6053(17) -0.8146(8) -0.0111(17) 0.041(3) Uani 1 1 d . U . . .
H33D H -0.608020 -0.833187 0.029873 0.049 Uiso 1 1 calc R U . . .
H33E H -0.663505 -0.812939 -0.060172 0.049 Uiso 1 1 calc R U . . .
C34 C -0.5433(17) -0.8277(8) -0.0434(17) 0.041(3) Uani 1 1 d . U . . .
C35 C -0.5238(18) -0.8631(9) -0.0530(18) 0.045(4) Uani 1 1 d . U . . .
H35 H -0.548577 -0.884701 -0.041466 0.054 Uiso 1 1 calc R U . . .
C36 C -0.4522(18) -0.8257(9) -0.1056(17) 0.044(4) Uani 1 1 d . U . . .
H36 H -0.419800 -0.817313 -0.134612 0.053 Uiso 1 1 calc R U . . .
C37 C -0.1578(14) -0.8306(7) 0.4113(13) 0.029(5) Uani 1 1 d . U . . .
C38 C -0.2175(18) -0.8452(7) 0.446(2) 0.043(6) Uani 1 1 d . . . . .
H38 H -0.183479 -0.849695 0.509105 0.051 Uiso 1 1 calc R U . . .
C39 C -0.258(2) -0.8817(10) 0.4025(17) 0.057(9) Uani 1 1 d . . . . .
H39D H -0.298823 -0.890104 0.424610 0.069 Uiso 1 1 calc R U . . .
H39E H -0.211447 -0.900722 0.418980 0.069 Uiso 1 1 calc R U . . .
C40 C -0.3060(17) -0.8796(7) 0.302(2) 0.047(7) Uani 1 1 d . . . . .
C41 C -0.3144(15) -0.9089(9) 0.2484(18) 0.043(7) Uani 1 1 d . . . . .
H41 H -0.293317 -0.933589 0.263772 0.051 Uiso 1 1 calc R U . . .
C42 C -0.3742(15) -0.8603(8) 0.1719(19) 0.040(6) Uani 1 1 d . . . . .
H42 H -0.402133 -0.844874 0.122603 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1362(13) -0.8458(7) 0.2895(14) 0.030(5) Uani 1 1 d . . . . .
C44 C 0.180(2) -0.8718(8) 0.369(2) 0.051(8) Uani 1 1 d . . . . .
H44 H 0.243087 -0.874496 0.383343 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1354(16) -0.9109(7) 0.3468(18) 0.044(7) Uani 1 1 d D . . . .
H45A H 0.151007 -0.923437 0.304715 0.053 Uiso 1 1 calc R U . . .
H45B H 0.158477 -0.926071 0.400019 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0376(15) -0.9098(7) 0.3104(17) 0.043(5) Uani 1 1 d D U . . .
C47 C -0.0197(15) -0.9344(7) 0.2542(17) 0.044(5) Uani 1 1 d D U . . .
H47 H -0.004513 -0.955706 0.231277 0.053 Uiso 1 1 calc R U . . .
C48 C -0.0914(16) -0.8934(7) 0.2870(16) 0.044(5) Uani 1 1 d D U . . .
H48 H -0.138095 -0.880822 0.290693 0.053 Uiso 1 1 calc R U . . .
C49 C -0.0214(19) -0.7983(8) -0.102(2) 0.045(7) Uani 1 1 d . . . . .
C50 C 0.0533(15) -0.8212(7) -0.1040(16) 0.033(5) Uani 1 1 d . . . . .
H50 H 0.062036 -0.813518 -0.155232 0.040 Uiso 1 1 calc R U . . .
C51 C 0.028(2) -0.8632(7) -0.112(2) 0.051(8) Uani 1 1 d . . . . .
H51A H -0.022220 -0.867438 -0.168311 0.061 Uiso 1 1 calc R U . . .
H51B H 0.076961 -0.878132 -0.111488 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0076(15) -0.8763(8) -0.042(2) 0.043(7) Uani 1 1 d . . . . .
C53 C -0.0465(18) -0.9066(8) -0.051(3) 0.056(9) Uani 1 1 d . . . . .
H53 H -0.077397 -0.920997 -0.101222 0.067 Uiso 1 1 calc R U . . .
C54 C 0.0056(17) -0.8861(9) 0.081(2) 0.055(9) Uani 1 1 d . . . . .
H54 H 0.015880 -0.884145 0.139530 0.066 Uiso 1 1 calc R U . . .
C55 C -0.4034(18) -0.7544(7) -0.2165(19) 0.041(6) Uani 1 1 d . . . . .
C56 C -0.4138(19) -0.7664(9) -0.3021(19) 0.046(7) Uani 1 1 d . . . . .
H56 H -0.469471 -0.756420 -0.347154 0.055 Uiso 1 1 calc R U . . .
C57 C -0.4149(16) -0.8095(7) -0.3083(17) 0.037(5) Uani 1 1 d . U . . .
H57A H -0.469222 -0.818452 -0.308417 0.044 Uiso 1 1 calc R U . . .
H57B H -0.416790 -0.816239 -0.364636 0.044 Uiso 1 1 calc R U . . .
C58 C -0.3392(17) -0.8309(9) -0.237(2) 0.047(7) Uani 1 1 d D . . . .
C59 C -0.3412(19) -0.8649(9) -0.2179(18) 0.048(7) Uani 1 1 d . . . . .
H59 H -0.389141 -0.881341 -0.241089 0.058 Uiso 1 1 calc R U . . .
C60 C -0.213(2) -0.8428(10) -0.145(2) 0.060(9) Uani 1 1 d D . . . .
H60 H -0.153375 -0.841493 -0.107286 0.072 Uiso 1 1 calc R U . . .
C61 C -0.607(2) -0.6464(10) -0.132(3) 0.095(5) Uani 1 1 d D U . . .
C62 C -0.697(3) -0.6302(11) -0.163(3) 0.097(5) Uani 1 1 d D U . . .
H62 H -0.731656 -0.644644 -0.139849 0.116 Uiso 1 1 calc R U . . .
C63 C -0.746(3) -0.6260(15) -0.259(3) 0.097(5) Uani 1 1 d D U . . .
H63A H -0.764123 -0.651245 -0.282453 0.117 Uiso 1 1 calc R U . . .
H63B H -0.799327 -0.612057 -0.269655 0.117 Uiso 1 1 calc DR U . . .
C64 C -0.709(3) -0.6085(11) -0.311(3) 0.096(5) Uani 1 1 d D U . . .
C65 C -0.721(3) -0.5715(11) -0.327(3) 0.096(6) Uani 1 1 d D U . . .
H65 H -0.753219 -0.555286 -0.308037 0.116 Uiso 1 1 calc R U . . .
C66 C -0.643(3) -0.5939(11) -0.383(3) 0.096(6) Uani 1 1 d D U . . .
H66 H -0.613994 -0.596137 -0.418874 0.116 Uiso 1 1 calc R U . . .
C67 C -0.2042(18) -0.6396(9) -0.3281(16) 0.042(6) Uani 1 1 d . . . . .
C68 C -0.245(2) -0.6013(10) -0.3644(18) 0.053(8) Uani 1 1 d . . . . .
H68 H -0.309004 -0.603333 -0.390289 0.063 Uiso 1 1 calc R U . . .
C69 C -0.218(2) -0.5884(10) -0.435(3) 0.062(9) Uani 1 1 d . . . . .
H69A H -0.154420 -0.584944 -0.408177 0.074 Uiso 1 1 calc R U . . .
H69B H -0.232979 -0.607996 -0.479015 0.074 Uiso 1 1 calc R U . . .
C70 C -0.260(2) -0.5536(9) -0.476(3) 0.077(7) Uani 1 1 d D U . . .
C71 C -0.230(2) -0.5187(10) -0.476(3) 0.086(8) Uani 1 1 d D U . . .
H71 H -0.171312 -0.511292 -0.449652 0.104 Uiso 1 1 calc R U . . .
C72 C -0.370(2) -0.5173(10) -0.550(3) 0.092(8) Uani 1 1 d D U . . .
H72 H -0.427486 -0.508870 -0.584177 0.110 Uiso 1 1 calc R U . . .
C73 C 0.3342(18) -0.8197(9) 0.202(2) 0.051(8) Uani 1 1 d . . . . .
C74 C 0.3660(18) -0.8592(10) 0.239(2) 0.054(8) Uani 1 1 d . . . . .
H74 H 0.392500 -0.856409 0.303555 0.065 Uiso 1 1 calc R U . . .
C75 C 0.439(2) -0.8704(11) 0.217(2) 0.070(12) Uani 1 1 d . . . . .
H75A H 0.484853 -0.851453 0.239894 0.083 Uiso 1 1 calc R U . . .
H75B H 0.416425 -0.871111 0.153815 0.083 Uiso 1 1 calc R U . . .
C76 C 0.477(3) -0.9082(11) 0.254(2) 0.079(7) Uani 1 1 d D U . . .
C77 C 0.475(3) -0.9418(10) 0.218(2) 0.087(8) Uani 1 1 d D U . . .
H77 H 0.445351 -0.947269 0.157937 0.105 Uiso 1 1 calc R U . . .
C78 C 0.547(3) -0.9481(10) 0.356(2) 0.090(8) Uani 1 1 d D U . . .
H78 H 0.576876 -0.958931 0.411811 0.108 Uiso 1 1 calc R U . . .
C79 C 0.133(2) -0.8069(10) 0.609(2) 0.084(5) Uani 1 1 d D U . . .
C80 C 0.174(3) -0.8203(15) 0.708(2) 0.085(5) Uani 1 1 d . U . . .
H80 H 0.150038 -0.805289 0.740841 0.102 Uiso 1 1 calc R U . . .
C81 C 0.262(2) -0.8243(12) 0.755(3) 0.087(5) Uani 1 1 d . U . . .
H81A H 0.271447 -0.838744 0.807651 0.105 Uiso 1 1 calc R U . . .
H81B H 0.286242 -0.799212 0.774908 0.105 Uiso 1 1 calc R U . . .
C82 C 0.316(3) -0.8429(11) 0.714(2) 0.088(5) Uani 1 1 d D U . . .
C83 C 0.339(2) -0.8794(11) 0.726(2) 0.090(5) Uani 1 1 d D U . . .
H83 H 0.325697 -0.897248 0.758317 0.108 Uiso 1 1 calc R U . . .
C84 C 0.374(2) -0.8558(11) 0.630(2) 0.091(6) Uani 1 1 d D U . . .
H84 H 0.392698 -0.854459 0.585751 0.109 Uiso 1 1 calc R U . . .
O1Q O -0.2813(9) -0.6684(5) 0.0625(10) 0.029(3) Uani 1 1 d . . . . .
H1Q H -0.230591 -0.652895 0.100344 0.035 Uiso 1 1 calc R U . . .
O2Q O -0.3346(9) -0.7397(5) 0.0050(11) 0.033(4) Uani 1 1 d . . . . .
H2Q H -0.313336 -0.765956 0.012716 0.040 Uiso 1 1 calc R U . . .
O3Q O -0.4152(9) -0.6867(4) -0.1142(10) 0.027(3) Uani 1 1 d . U . . .
H3Q H -0.439651 -0.681500 -0.177444 0.032 Uiso 1 1 calc R U . . .
O4Q O -0.4475(10) -0.6871(5) 0.0247(12) 0.039(4) Uani 1 1 d . . . . .
H4Q H -0.493226 -0.681492 0.043787 0.047 Uiso 1 1 calc R U . . .
O5Q O -0.1268(11) -0.6789(5) 0.0024(10) 0.034(4) Uani 1 1 d D . . . .
H5Q H -0.111807 -0.661340 0.051806 0.041 Uiso 1 1 calc R U . . .
O6Q O -0.1699(12) -0.7507(5) -0.0419(11) 0.037(4) Uani 1 1 d . . . . .
H6Q H -0.182162 -0.774644 -0.020055 0.044 Uiso 1 1 calc R U . . .
O7Q O -0.2263(9) -0.6908(4) -0.1641(9) 0.028(3) Uani 1 1 d D . . . .
H7Q H -0.274925 -0.679556 -0.215496 0.033 Uiso 1 1 calc R U . . .
O8Q O -0.0685(9) -0.7165(4) -0.1067(9) 0.027(3) Uani 1 1 d . . . . .
H8Q H -0.021302 -0.721735 -0.124015 0.032 Uiso 1 1 calc R U . . .
O9Q O 0.0494(13) -0.7070(5) 0.1749(12) 0.041(4) Uani 1 1 d . . . . .
H9Q H 0.028108 -0.682895 0.187296 0.049 Uiso 1 1 calc R U . . .
O10Q O 0.0036(11) -0.7798(4) 0.1328(11) 0.032(4) Uani 1 1 d D . . . .
H10Q H -0.045585 -0.797467 0.118248 0.038 Uiso 1 1 calc R U . . .
O11Q O 0.1147(9) -0.7409(5) 0.0748(11) 0.032(4) Uani 1 1 d . . . . .
H11Q H 0.132368 -0.735712 0.027966 0.039 Uiso 1 1 calc R U . . .
O12Q O 0.1710(11) -0.7682(5) 0.2327(10) 0.030(4) Uani 1 1 d . . . . .
H12Q H 0.222348 -0.779608 0.281055 0.036 Uiso 1 1 calc R U . . .
O13Q O 0.0023(11) -0.7168(5) 0.3399(12) 0.039(4) Uani 1 1 d . . . . .
H13Q H -0.004892 -0.690435 0.319368 0.047 Uiso 1 1 calc R U . . .
O14Q O -0.0577(16) -0.7896(5) 0.2837(13) 0.051(5) Uani 1 1 d . . . . .
H14Q H -0.095681 -0.805006 0.232828 0.061 Uiso 1 1 calc R U . . .
O15Q O 0.1152(9) -0.7709(5) 0.4156(9) 0.027(3) Uani 1 1 d D . . . .
H15Q H 0.178409 -0.776291 0.439507 0.032 Uiso 1 1 calc R U . . .
O16Q O -0.0151(10) -0.7710(5) 0.4531(9) 0.032(4) Uani 1 1 d . . . . .
H16Q H -0.033914 -0.776872 0.498905 0.039 Uiso 1 1 calc R U . . .
O17Q O -0.2090(10) -0.6929(5) 0.2686(9) 0.027(3) Uani 1 1 d . . . . .
H17Q H -0.173862 -0.671978 0.262716 0.033 Uiso 1 1 calc R U . . .
O18Q O -0.2611(13) -0.7637(4) 0.2150(12) 0.039(4) Uani 1 1 d D . . . .
H18Q H -0.254645 -0.784507 0.179856 0.047 Uiso 1 1 calc R U . . .
O19Q O -0.2374(10) -0.7368(5) 0.3791(10) 0.032(4) Uani 1 1 d . . . . .
H19Q H -0.215354 -0.741662 0.442258 0.038 Uiso 1 1 calc R U . . .
O20Q O -0.3746(9) -0.7196(4) 0.2432(9) 0.026(3) Uani 1 1 d . U . . .
H20Q H -0.437763 -0.714550 0.221542 0.031 Uiso 1 1 calc R U . . .
O1W O -0.3284(14) -0.6818(6) 0.4513(13) 0.054(5) Uani 1 1 d . . . . .
H1WA H -0.381780 -0.689263 0.430637 0.080 Uiso 1 1 d R U . . .
H1WB H -0.328710 -0.659893 0.472547 0.080 Uiso 1 1 d R U . . .
O2W O -0.4490(11) -0.7789(6) 0.3289(14) 0.051(5) Uani 1 1 d . . . . .
H2WA H -0.433780 -0.766569 0.380344 0.076 Uiso 1 1 d R U . . .
H2WB H -0.464632 -0.802118 0.340861 0.076 Uiso 1 1 d R U . . .
O3W O -0.6156(19) -0.7393(9) -0.2070(19) 0.095(8) Uani 1 1 d . U . . .
H3WA H -0.667361 -0.743454 -0.212246 0.142 Uiso 1 1 d DR U . . .
H3WB H -0.621861 -0.737894 -0.259696 0.142 Uiso 1 1 d R U . . .
O4W O -0.1700(15) -0.7310(6) -0.2975(13) 0.052(5) Uani 1 1 d . . . . .
H4WA H -0.201969 -0.743545 -0.346434 0.077 Uiso 1 1 d R U . . .
H4WB H -0.115500 -0.736833 -0.287513 0.077 Uiso 1 1 d R U . . .
O5W O 0.3033(12) -0.7283(7) 0.1738(10) 0.048(5) Uani 1 1 d . . . . .
H5WA H 0.313480 -0.712346 0.140432 0.073 Uiso 1 1 d R U . . .
H5WB H 0.286033 -0.748546 0.142007 0.073 Uiso 1 1 d R U . . .
O6W O 0.2170(17) -0.7068(10) 0.6249(16) 0.087(8) Uani 1 1 d . U . . .
H6WA H 0.226606 -0.709907 0.678242 0.130 Uiso 1 1 d R U . . .
H6WB H 0.264126 -0.696577 0.628082 0.130 Uiso 1 1 d R U . . .
Cl2 Cl -0.2126(4) -0.83926(17) 0.0724(4) 0.0340(12) Uani 1 1 d D U . . .
O33 O -0.2555(17) -0.8128(6) 0.0090(15) 0.086(8) Uani 1 1 d D U . . .
O34 O -0.214(2) -0.8332(7) 0.1504(15) 0.096(9) Uani 1 1 d D U . . .
O35 O -0.1255(13) -0.8420(7) 0.0904(19) 0.096(8) Uani 1 1 d D U . . .
O36 O -0.2451(14) -0.8755(5) 0.0422(14) 0.056(5) Uani 1 1 d D U . . .
Cl3 Cl -0.0693(4) -0.61863(16) 0.2152(4) 0.0341(12) Uani 1 1 d D U . . .
O29 O -0.1444(14) -0.6269(6) 0.225(2) 0.080(7) Uani 1 1 d D U . . .
O30 O -0.094(2) -0.6166(7) 0.1273(12) 0.101(9) Uani 1 1 d D U . . .
O31 O -0.0047(13) -0.6446(6) 0.2562(16) 0.068(6) Uani 1 1 d D U . . .
O32 O -0.0391(11) -0.5826(5) 0.2465(13) 0.050(5) Uani 1 1 d D U . . .
Cl4 Cl -0.1144(4) -0.7708(2) 0.5737(4) 0.0442(15) Uani 1 1 d . . . . .
Cl5 Cl 0.3668(10) -0.7956(4) 0.4511(10) 0.107(4) Uani 1 1 d D U . . .
O37 O 0.2911(14) -0.7941(6) 0.4270(19) 0.092(8) Uani 1 1 d D U . . .
O38 O 0.412(3) -0.7705(10) 0.504(3) 0.170(15) Uani 1 1 d D U . . .
O39 O 0.374(3) -0.7839(12) 0.385(2) 0.177(14) Uani 1 1 d D U . . .
O40 O 0.403(3) -0.8274(8) 0.471(3) 0.162(14) Uani 1 1 d D U . . .
Cl6 Cl 0.1463(5) -0.7291(2) -0.1438(5) 0.0505(17) Uani 1 1 d D U . . .
O41 O 0.1887(18) -0.7590(7) -0.153(2) 0.091(8) Uani 1 1 d D U . . .
O42 O 0.175(2) -0.7225(8) -0.0577(15) 0.126(12) Uani 1 1 d D U . . .
O43 O 0.0589(15) -0.7328(10) -0.176(2) 0.119(10) Uani 1 1 d D U . . .
O44 O 0.163(2) -0.6989(7) -0.182(2) 0.106(10) Uani 1 1 d D U . . .
Cl7 Cl -0.4587(8) -0.6633(3) -0.3583(8) 0.089(3) Uani 1 1 d D U . . .
O45 O -0.3781(17) -0.6530(9) -0.309(2) 0.143(12) Uani 1 1 d D U . . .
O46 O -0.496(3) -0.6729(12) -0.304(3) 0.177(15) Uani 1 1 d D U . . .
O47 O -0.478(2) -0.6916(8) -0.416(2) 0.127(12) Uani 1 1 d D U . . .
O48 O -0.496(2) -0.6301(7) -0.4009(19) 0.116(11) Uani 1 1 d D U . . .
Cl8 Cl -0.5689(4) -0.6870(2) 0.1197(5) 0.0477(16) Uani 1 1 d . . . . .
Cl9 Cl 0.178(2) -0.9344(9) 0.585(2) 0.221(12) Uani 1 1 d . U . . .
Cl10 Cl 0.2590(5) -0.9060(2) -0.0449(6) 0.0581(19) Uani 1 1 d D U . . .
O49 O 0.3422(14) -0.9204(8) -0.012(2) 0.095(8) Uani 1 1 d D U . . .
O50 O 0.2455(18) -0.8793(6) -0.1081(15) 0.082(8) Uani 1 1 d D U . . .
O51 O 0.1971(15) -0.9324(6) -0.0799(19) 0.091(8) Uani 1 1 d D U . . .
O52 O 0.2530(19) -0.8874(8) 0.0258(15) 0.087(8) Uani 1 1 d D U . . .
Cl11 Cl -0.2022(11) -0.9124(5) -0.3433(10) 0.117(5) Uani 1 1 d D U . . .
O53 O -0.177(3) -0.8737(8) -0.313(3) 0.197(18) Uani 1 1 d D U . . .
O54 O -0.202(4) -0.9371(13) -0.274(3) 0.214(19) Uani 1 1 d D U . . .
O55 O -0.293(2) -0.9112(16) -0.412(3) 0.225(19) Uani 1 1 d D U . . .
O56 O -0.144(3) -0.9272(15) -0.378(4) 0.23(2) Uani 1 1 d D U . . .
Cl12 Cl 0.3481(11) -0.5448(5) 0.2110(11) 0.121(5) Uani 1 1 d D U . . .
O57 O 0.399(3) -0.5265(14) 0.169(3) 0.21(2) Uani 1 1 d D U . . .
O58 O 0.412(3) -0.5585(15) 0.301(3) 0.219(19) Uani 1 1 d D U . . .
O59 O 0.293(3) -0.5776(11) 0.161(3) 0.23(2) Uani 1 1 d D U . . .
O60 O 0.286(3) -0.5161(12) 0.223(3) 0.182(16) Uani 1 1 d D U . . .
Cl13 Cl 0.0392(6) -0.5520(2) -0.2583(5) 0.0570(19) Uani 1 1 d D U . . .
O61 O 0.0106(19) -0.5385(8) -0.3432(14) 0.089(8) Uani 1 1 d D U . . .
O62 O 0.1119(15) -0.5766(7) -0.2366(18) 0.081(7) Uani 1 1 d D U . . .
O63 O 0.0669(19) -0.5230(6) -0.1976(15) 0.085(8) Uani 1 1 d D U . . .
O64 O -0.0281(15) -0.5730(7) -0.2512(19) 0.086(8) Uani 1 1 d D U . . .
Cl14 Cl -0.1412(7) -0.4791(3) -0.1399(7) 0.079(3) Uani 1 1 d D U . . .
O65 O -0.185(3) -0.5115(10) -0.176(3) 0.162(14) Uani 1 1 d D U . . .
O66 O -0.173(3) -0.4476(9) -0.187(3) 0.150(13) Uani 1 1 d D U . . .
O67 O -0.0544(17) -0.4846(11) -0.125(2) 0.125(11) Uani 1 1 d D U . . .
O68 O -0.136(3) -0.4739(12) -0.0571(19) 0.141(12) Uani 1 1 d D U . . .
Cl15 Cl -0.577(3) -0.5260(11) -0.176(3) 0.277(17) Uani 1 1 d . U . . .
O7W O 0.365(4) -0.6535(15) 0.252(4) 0.23(3) Uiso 1 1 d D . . . .
O8W O -0.0251(19) -0.5120(8) 0.4086(19) 0.083(8) Uiso 1 1 d . . . . .
O9W O 0.129(2) -0.5260(8) 0.4096(19) 0.082(8) Uiso 1 1 d . . . . .
O10W O 0.1166(14) -0.5077(6) 0.2465(14) 0.054(5) Uiso 1 1 d . . . . .
O11W O -0.0416(13) -0.4831(6) 0.1383(15) 0.060(6) Uiso 1 1 d D . . . .
O12W O -0.1214(19) -0.4873(8) 0.2465(19) 0.081(8) Uiso 1 1 d . . . . .
O13W O -0.024(2) -0.8430(10) -0.322(2) 0.098(10) Uiso 1 1 d . . . . .
O14W O -0.503(3) -0.9243(13) -0.432(3) 0.136(15) Uiso 1 1 d . . . . .
O15W O -0.2468(14) -0.9509(6) -0.1139(14) 0.053(5) Uiso 1 1 d . . . . .
O16W O -0.1367(14) -0.9769(6) 0.0488(14) 0.054(5) Uiso 1 1 d . . . . .
O17W O -0.2391(17) -0.9739(8) 0.1338(17) 0.071(7) Uiso 1 1 d . . . . .
O18W O -0.405(2) -0.9489(9) 0.032(2) 0.090(9) Uiso 1 1 d . . . . .
O19W O -0.4055(18) -0.9314(8) -0.1183(18) 0.076(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er3 3.5964(17) . ?
Er1 Er4 3.7251(15) . ?
Er1 Er14 3.5646(16) . ?
Er1 Cl1 3.135(6) . ?
Er1 O1 2.443(16) . ?
Er1 O11 2.360(16) . ?
Er1 O1Q 2.293(16) . ?
Er1 O2Q 2.370(18) . ?
Er1 O4Q 2.333(17) . ?
Er1 O17Q 2.384(15) . ?
Er1 O18Q 2.287(18) . ?
Er1 O20Q 2.433(15) . ?
Er2 Er3 3.8352(18) . ?
Er2 Er4 3.5484(16) . ?
Er2 O2 2.410(19) . ?
Er2 O3 2.449(16) . ?
Er2 O21 2.30(3) . ?
Er2 N5 2.49(3) . ?
Er2 N6 2.476(19) . ?
Er2 O1Q 2.375(14) . ?
Er2 O3Q 2.354(16) . ?
Er2 O4Q 2.380(18) . ?
Er3 Er4 3.8396(16) . ?
Er3 O11 2.489(17) . ?
Er3 O20 2.396(16) . ?
Er3 O22 2.60(3) . ?
Er3 N17 2.54(2) . ?
Er3 N18 2.50(2) . ?
Er3 O2Q 2.373(15) . ?
Er3 O3Q 2.359(15) . ?
Er3 O4Q 2.33(2) . ?
Er3 O3W 2.37(3) . ?
Er4 Er6 3.5556(16) . ?
Er4 Cl1 3.210(6) . ?
Er4 O3 2.424(18) . ?
Er4 O19 2.386(18) . ?
Er4 O1Q 2.372(16) . ?
Er4 O2Q 2.287(16) . ?
Er4 O3Q 2.407(15) . ?
Er4 O5Q 2.268(17) . ?
Er4 O6Q 2.373(17) . ?
Er4 O7Q 2.393(16) . ?
Er5 Er6 3.8882(16) . ?
Er5 Er7 3.5420(16) . ?
Er5 O4 2.45(2) . ?
Er5 O5 2.438(16) . ?
Er5 O23 2.277(15) . ?
Er5 N8 2.46(2) . ?
Er5 N9 2.449(18) . ?
Er5 O5Q 2.341(16) . ?
Er5 O7Q 2.336(15) . ?
Er5 O8Q 2.347(15) . ?
Er6 Er7 3.7650(16) . ?
Er6 O18 2.316(17) . ?
Er6 O19 2.458(17) . ?
Er6 N29 2.45(2) . ?
Er6 N30 2.464(16) . ?
Er6 O6Q 2.335(17) . ?
Er6 O7Q 2.305(16) . ?
Er6 O8Q 2.428(14) . ?
Er6 O4W 2.301(18) . ?
Er7 Er9 3.5472(16) . ?
Er7 Cl1 3.166(6) . ?
Er7 O5 2.467(16) . ?
Er7 O17 2.486(16) . ?
Er7 O5Q 2.327(17) . ?
Er7 O6Q 2.301(18) . ?
Er7 O8Q 2.307(15) . ?
Er7 O9Q 2.32(2) . ?
Er7 O10Q 2.369(16) . ?
Er7 O11Q 2.347(15) . ?
Er8 Er9 3.8912(16) . ?
Er8 Er10 3.5596(16) . ?
Er8 O6 2.381(16) . ?
Er8 O7 2.429(17) . ?
Er8 N11 2.46(2) . ?
Er8 N12 2.49(2) . ?
Er8 O9Q 2.307(19) . ?
Er8 O11Q 2.392(15) . ?
Er8 O12Q 2.353(17) . ?
Er8 O5W 2.32(2) . ?
Er9 Er10 3.7899(15) . ?
Er9 O16 2.431(19) . ?
Er9 O17 2.394(17) . ?
Er9 O25 2.263(18) . ?
Er9 N26 2.48(2) . ?
Er9 N27 2.504(19) . ?
Er9 O10Q 2.319(16) . ?
Er9 O11Q 2.363(18) . ?
Er9 O12Q 2.334(16) . ?
Er10 Er12 3.5375(16) . ?
Er10 Er13 3.7236(15) . ?
Er10 O7 2.339(17) . ?
Er10 O15 2.427(16) . ?
Er10 O9Q 2.377(16) . ?
Er10 O10Q 2.269(17) . ?
Er10 O12Q 2.402(15) . ?
Er10 O13Q 2.301(17) . ?
Er10 O14Q 2.37(2) . ?
Er10 O15Q 2.349(14) . ?
Er11 Er12 3.8304(18) . ?
Er11 Er13 3.6057(16) . ?
Er11 O8 2.430(19) . ?
Er11 O9 2.50(2) . ?
Er11 O27 2.45(3) . ?
Er11 N14 2.53(2) . ?
Er11 N15 2.49(2) . ?
Er11 O13Q 2.393(19) . ?
Er11 O15Q 2.357(15) . ?
Er11 O16Q 2.291(16) . ?
Er11 O6W 2.50(3) . ?
Er12 Er13 3.7739(16) . ?
Er12 O14 2.374(17) . ?
Er12 O15 2.469(16) . ?
Er12 O28 2.29(2) . ?
Er12 N23 2.45(2) . ?
Er12 N24 2.47(2) . ?
Er12 O14Q 2.37(2) . ?
Er12 O15Q 2.326(16) . ?
Er12 O16Q 2.344(17) . ?
Er13 Er15 3.5652(16) . ?
Er13 Cl1 3.143(6) . ?
Er13 O9 2.367(18) . ?
Er13 O13 2.49(2) . ?
Er13 O13Q 2.406(16) . ?
Er13 O14Q 2.320(19) . ?
Er13 O16Q 2.377(16) . ?
Er13 O17Q 2.300(16) . ?
Er13 O18Q 2.346(19) . ?
Er13 O19Q 2.426(16) . ?
Er14 Er15 3.8795(17) . ?
Er14 O1 2.417(16) . ?
Er14 O10 2.354(18) . ?
Er14 N2 2.47(3) . ?
Er14 N3 2.49(2) . ?
Er14 O17Q 2.279(14) . ?
Er14 O19Q 2.336(17) . ?
Er14 O20Q 2.283(13) . ?
Er14 O1W 2.33(2) . ?
Er15 O12 2.324(17) . ?
Er15 O13 2.441(19) . ?
Er15 N20 2.46(2) . ?
Er15 N21 2.49(2) . ?
Er15 O18Q 2.307(16) . ?
Er15 O19Q 2.321(16) . ?
Er15 O20Q 2.388(16) . ?
Er15 O2W 2.323(19) . ?
O1 C1 1.35(3) . ?
O2 C1 1.25(3) . ?
O3 C7 1.29(3) . ?
O4 C7 1.29(3) . ?
O5 C13 1.27(3) . ?
O6 C13 1.25(3) . ?
O7 C19 1.32(3) . ?
O8 C19 1.19(3) . ?
O9 C25 1.28(3) . ?
O10 C25 1.25(3) . ?
O11 C31 1.29(3) . ?
O12 C31 1.22(3) . ?
O13 C37 1.28(3) . ?
O14 C37 1.29(3) . ?
O15 C43 1.27(3) . ?
O16 C43 1.25(3) . ?
O17 C49 1.31(3) . ?
O18 C49 1.22(3) . ?
O19 C55 1.25(3) . ?
O20 C55 1.23(3) . ?
O21 C61 1.24(3) . ?
O22 C61 1.28(3) . ?
O23 C67 1.25(3) . ?
O24 C67 1.23(3) . ?
O25 C73 1.27(3) . ?
O26 C73 1.19(3) . ?
O27 C79 1.28(3) . ?
O28 C79 1.23(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.35(4) . ?
N1 C6 1.32(4) . ?
N2 C4 1.39(4) . ?
N2 C6 1.29(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.50(2) . ?
N4 H4 0.8800 . ?
N4 C11 1.35(4) . ?
N4 C12 1.35(4) . ?
N5 C10 1.41(4) . ?
N5 C12 1.34(4) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.49(2) . ?
N7 H7 0.8800 . ?
N7 C17 1.33(4) . ?
N7 C18 1.36(3) . ?
N8 C16 1.44(3) . ?
N8 C18 1.29(3) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C14 1.44(3) . ?
N10 H10 0.8800 . ?
N10 C23 1.35(4) . ?
N10 C24 1.30(4) . ?
N11 C22 1.37(3) . ?
N11 C24 1.33(3) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C20 1.51(3) . ?
N13 H13 0.8800 . ?
N13 C29 1.36(4) . ?
N13 C30 1.39(4) . ?
N14 C28 1.40(3) . ?
N14 C30 1.28(4) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C26 1.53(4) . ?
N16 H16 0.8800 . ?
N16 C35 1.38(4) . ?
N16 C36 1.41(4) . ?
N17 C34 1.38(3) . ?
N17 C36 1.37(4) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C32 1.52(3) . ?
N19 H19 0.8800 . ?
N19 C41 1.34(4) . ?
N19 C42 1.27(4) . ?
N20 C40 1.38(4) . ?
N20 C42 1.38(4) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C38 1.52(4) . ?
N22 H22 0.8800 . ?
N22 C47 1.36(2) . ?
N22 C48 1.37(2) . ?
N23 C46 1.39(2) . ?
N23 C48 1.35(2) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 C44 1.44(4) . ?
N25 H25 0.8800 . ?
N25 C53 1.33(4) . ?
N25 C54 1.33(3) . ?
N26 C52 1.40(4) . ?
N26 C54 1.34(4) . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N27 C50 1.43(3) . ?
N28 H28 0.8800 . ?
N28 C59 1.35(4) . ?
N28 C60 1.31(4) . ?
N29 C58 1.38(4) . ?
N29 C60 1.34(4) . ?
N30 H30A 0.9100 . ?
N30 H30B 0.9100 . ?
N30 C56 1.55(3) . ?
N31 H31 0.8800 . ?
N31 C65 1.36(3) . ?
N31 C66 1.35(3) . ?
N32 C64 1.35(3) . ?
N32 C66 1.36(3) . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
N33 C62 1.50(3) . ?
N34 H34 0.8800 . ?
N34 C71 1.36(2) . ?
N34 C72 1.34(3) . ?
N35 C70 1.36(3) . ?
N35 C72 1.35(3) . ?
N36 H36A 0.9100 . ?
N36 H36B 0.9100 . ?
N36 H36C 0.9100 . ?
N36 C68 1.50(4) . ?
N37 H37 0.8800 . ?
N37 C77 1.37(3) . ?
N37 C78 1.36(3) . ?
N38 C76 1.37(3) . ?
N38 C78 1.37(3) . ?
N39 H39A 0.9100 . ?
N39 H39B 0.9100 . ?
N39 H39C 0.9100 . ?
N39 C74 1.42(4) . ?
N40 H40 0.8800 . ?
N40 C83 1.35(3) . ?
N40 C84 1.34(3) . ?
N41 C82 1.38(3) . ?
N41 C84 1.37(3) . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
N42 C80 1.52(6) . ?
C1 C2 1.52(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.50(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.52(4) . ?
C4 C5 1.35(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.51(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.53(2) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.51(4) . ?
C10 C11 1.29(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.54(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.49(3) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.49(4) . ?
C16 C17 1.39(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.54(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.56(4) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.46(4) . ?
C22 C23 1.34(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.45(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.54(3) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.51(4) . ?
C28 C29 1.38(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.53(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.59(4) . ?
C33 H33D 0.9900 . ?
C33 H33E 0.9900 . ?
C33 C34 1.48(4) . ?
C34 C35 1.34(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.49(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.52(4) . ?
C39 H39D 0.9900 . ?
C39 H39E 0.9900 . ?
C39 C40 1.57(4) . ?
C40 C41 1.37(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.55(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.57(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(2) . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.54(4) . ?
C50 H50 1.0000 . ?
C50 C51 1.56(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.48(4) . ?
C52 C53 1.40(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.47(4) . ?
C56 H56 1.0000 . ?
C56 C57 1.55(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.55(4) . ?
C58 C59 1.27(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.52(3) . ?
C62 H62 1.0000 . ?
C62 C63 1.49(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.45(6) . ?
C64 C65 1.35(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.55(4) . ?
C68 H68 1.0000 . ?
C68 C69 1.55(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.46(4) . ?
C70 C71 1.35(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.56(5) . ?
C74 H74 1.0000 . ?
C74 C75 1.52(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.52(5) . ?
C76 C77 1.36(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.62(5) . ?
C80 H80 1.0000 . ?
C80 C81 1.37(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.55(5) . ?
C82 C83 1.36(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O1Q H1Q 1.0000 . ?
O2Q H2Q 1.0000 . ?
O3Q H3Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O6Q H6Q 1.0000 . ?
O7Q H7Q 1.0000 . ?
O8Q H8Q 1.0000 . ?
O9Q H9Q 1.0000 . ?
O10Q H10Q 1.0000 . ?
O11Q H11Q 1.0000 . ?
O12Q H12Q 1.0000 . ?
O13Q H13Q 1.0000 . ?
O14Q H14Q 1.0000 . ?
O15Q H15Q 1.0000 . ?
O16Q H16Q 1.0000 . ?
O17Q H17Q 1.0000 . ?
O18Q H18Q 1.0000 . ?
O19Q H19Q 1.0000 . ?
O20Q H20Q 1.0000 . ?
O1W H1WA 0.8706 . ?
O1W H1WB 0.8700 . ?
O2W H2WA 0.9230 . ?
O2W H2WB 0.9280 . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8701 . ?
O4W H4WA 0.9008 . ?
O4W H4WB 0.9015 . ?
O5W H5WA 0.8842 . ?
O5W H5WB 0.8797 . ?
O6W H6WA 0.8699 . ?
O6W H6WB 0.8700 . ?
Cl2 O33 1.393(19) . ?
Cl2 O34 1.376(19) . ?
Cl2 O35 1.397(19) . ?
Cl2 O36 1.422(17) . ?
Cl3 O29 1.413(17) . ?
Cl3 O30 1.389(18) . ?
Cl3 O31 1.386(17) . ?
Cl3 O32 1.413(16) . ?
Cl5 O37 1.18(2) . ?
Cl5 O38 1.28(2) . ?
Cl5 O39 1.28(2) . ?
Cl5 O40 1.27(2) . ?
Cl6 O41 1.35(2) . ?
Cl6 O42 1.37(2) . ?
Cl6 O43 1.36(2) . ?
Cl6 O44 1.36(2) . ?
Cl7 O45 1.32(2) . ?
Cl7 O46 1.39(3) . ?
Cl7 O47 1.36(2) . ?
Cl7 O48 1.40(2) . ?
Cl10 O49 1.39(2) . ?
Cl10 O50 1.396(19) . ?
Cl10 O51 1.356(18) . ?
Cl10 O52 1.44(2) . ?
Cl11 O53 1.485(19) . ?
Cl11 O54 1.487(19) . ?
Cl11 O55 1.50(2) . ?
Cl11 O56 1.480(19) . ?
Cl12 O57 1.52(3) . ?
Cl12 O58 1.54(4) . ?
Cl12 O59 1.52(4) . ?
Cl12 O60 1.56(3) . ?
Cl13 O61 1.41(2) . ?
Cl13 O62 1.443(19) . ?
Cl13 O63 1.405(19) . ?
Cl13 O64 1.43(2) . ?
Cl14 O65 1.38(2) . ?
Cl14 O66 1.36(2) . ?
Cl14 O67 1.42(2) . ?
Cl14 O68 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er3 Er1 Er4 63.23(3) . . ?
Er14 Er1 Er3 143.49(4) . . ?
Er14 Er1 Er4 144.57(4) . . ?
Cl1 Er1 Er3 109.60(12) . . ?
Cl1 Er1 Er4 54.98(11) . . ?
Cl1 Er1 Er14 106.91(12) . . ?
O1 Er1 Er3 114.7(3) . . ?
O1 Er1 Er4 114.6(4) . . ?
O1 Er1 Er14 42.5(4) . . ?
O1 Er1 Cl1 118.9(4) . . ?
O11 Er1 Er3 43.5(4) . . ?
O11 Er1 Er4 101.0(4) . . ?
O11 Er1 Er14 113.9(4) . . ?
O11 Er1 Cl1 122.4(5) . . ?
O11 Er1 O1 118.7(6) . . ?
O11 Er1 O2Q 66.9(6) . . ?
O11 Er1 O17Q 141.6(5) . . ?
O11 Er1 O20Q 74.7(5) . . ?
O1Q Er1 Er3 84.0(4) . . ?
O1Q Er1 Er4 37.7(4) . . ?
O1Q Er1 Er14 109.7(4) . . ?
O1Q Er1 Cl1 67.5(4) . . ?
O1Q Er1 O1 77.5(6) . . ?
O1Q Er1 O11 127.6(6) . . ?
O1Q Er1 O2Q 72.4(6) . . ?
O1Q Er1 O4Q 72.3(6) . . ?
O1Q Er1 O17Q 90.9(5) . . ?
O1Q Er1 O20Q 143.4(5) . . ?
O2Q Er1 Er3 40.7(4) . . ?
O2Q Er1 Er4 36.1(4) . . ?
O2Q Er1 Er14 174.7(4) . . ?
O2Q Er1 Cl1 69.1(4) . . ?
O2Q Er1 O1 142.3(5) . . ?
O2Q Er1 O17Q 137.1(5) . . ?
O2Q Er1 O20Q 140.6(5) . . ?
O4Q Er1 Er3 39.5(5) . . ?
O4Q Er1 Er4 76.9(4) . . ?
O4Q Er1 Er14 111.0(5) . . ?
O4Q Er1 Cl1 131.7(4) . . ?
O4Q Er1 O1 75.3(6) . . ?
O4Q Er1 O11 66.0(6) . . ?
O4Q Er1 O2Q 74.3(6) . . ?
O4Q Er1 O17Q 138.6(6) . . ?
O4Q Er1 O20Q 98.4(5) . . ?
O17Q Er1 Er3 174.9(4) . . ?
O17Q Er1 Er4 112.4(3) . . ?
O17Q Er1 Er14 39.1(3) . . ?
O17Q Er1 Cl1 68.1(4) . . ?
O17Q Er1 O1 64.1(5) . . ?
O17Q Er1 O20Q 72.7(5) . . ?
O18Q Er1 Er3 112.5(4) . . ?
O18Q Er1 Er4 112.0(4) . . ?
O18Q Er1 Er14 81.7(4) . . ?
O18Q Er1 Cl1 68.2(4) . . ?
O18Q Er1 O1 124.3(5) . . ?
O18Q Er1 O11 79.1(6) . . ?
O18Q Er1 O1Q 135.7(6) . . ?
O18Q Er1 O2Q 93.3(5) . . ?
O18Q Er1 O4Q 145.2(7) . . ?
O18Q Er1 O17Q 71.2(6) . . ?
O18Q Er1 O20Q 70.4(5) . . ?
O20Q Er1 Er3 111.6(3) . . ?
O20Q Er1 Er4 174.7(3) . . ?
O20Q Er1 Er14 39.3(3) . . ?
O20Q Er1 Cl1 129.8(4) . . ?
O20Q Er1 O1 65.9(5) . . ?
Er1 Er2 Er3 56.29(3) . . ?
Er4 Er2 Er1 60.92(3) . . ?
Er4 Er2 Er3 62.52(3) . . ?
O2 Er2 Er1 75.7(4) . . ?
O2 Er2 Er3 108.2(4) . . ?
O2 Er2 Er4 133.1(4) . . ?
O2 Er2 O3 140.6(6) . . ?
O2 Er2 N5 74.0(8) . . ?
O2 Er2 N6 127.3(7) . . ?
O3 Er2 Er1 98.7(4) . . ?
O3 Er2 Er3 99.8(4) . . ?
O3 Er2 Er4 43.0(4) . . ?
O3 Er2 N5 73.9(7) . . ?
O3 Er2 N6 63.9(6) . . ?
O21 Er2 Er1 117.9(8) . . ?
O21 Er2 Er3 81.3(8) . . ?
O21 Er2 Er4 136.9(8) . . ?
O21 Er2 O2 78.1(9) . . ?
O21 Er2 O3 134.4(9) . . ?
O21 Er2 N5 108.7(10) . . ?
O21 Er2 N6 72.7(9) . . ?
O21 Er2 O1Q 152.8(9) . . ?
O21 Er2 O3Q 94.6(9) . . ?
O21 Er2 O4Q 82.9(8) . . ?
N5 Er2 Er1 116.2(7) . . ?
N5 Er2 Er3 170.0(6) . . ?
N5 Er2 Er4 108.5(6) . . ?
N6 Er2 Er1 157.0(5) . . ?
N6 Er2 Er3 109.4(5) . . ?
N6 Er2 Er4 97.0(5) . . ?
N6 Er2 N5 75.2(9) . . ?
O1Q Er2 Er1 35.0(4) . . ?
O1Q Er2 Er3 77.7(4) . . ?
O1Q Er2 Er4 41.6(4) . . ?
O1Q Er2 O2 92.2(6) . . ?
O1Q Er2 O3 66.9(5) . . ?
O1Q Er2 N5 92.5(7) . . ?
O1Q Er2 N6 130.8(6) . . ?
O1Q Er2 O4Q 70.0(5) . . ?
O3Q Er2 Er1 76.7(4) . . ?
O3Q Er2 Er3 35.6(4) . . ?
O3Q Er2 Er4 42.4(4) . . ?
O3Q Er2 O2 143.6(6) . . ?
O3Q Er2 O3 67.1(6) . . ?
O3Q Er2 N5 140.5(7) . . ?
O3Q Er2 N6 82.3(6) . . ?
O3Q Er2 O1Q 78.1(5) . . ?
O3Q Er2 O4Q 69.3(6) . . ?
O4Q Er2 Er1 36.1(4) . . ?
O4Q Er2 Er3 35.1(5) . . ?
O4Q Er2 Er4 80.2(4) . . ?
O4Q Er2 O2 74.4(6) . . ?
O4Q Er2 O3 123.2(6) . . ?
O4Q Er2 N5 143.0(8) . . ?
O4Q Er2 N6 140.8(7) . . ?
Er1 Er3 Er2 61.21(3) . . ?
Er1 Er3 Er4 60.02(3) . . ?
Er2 Er3 Er4 55.08(3) . . ?
O11 Er3 Er1 40.8(4) . . ?
O11 Er3 Er2 97.1(4) . . ?
O11 Er3 Er4 95.6(4) . . ?
O11 Er3 O22 118.4(9) . . ?
O11 Er3 N17 72.3(6) . . ?
O11 Er3 N18 65.4(6) . . ?
O20 Er3 Er1 126.6(5) . . ?
O20 Er3 Er2 108.4(4) . . ?
O20 Er3 Er4 71.7(4) . . ?
O20 Er3 O11 134.9(7) . . ?
O20 Er3 O22 106.4(9) . . ?
O20 Er3 N17 74.1(7) . . ?
O20 Er3 N18 131.3(7) . . ?
O22 Er3 Er1 111.0(8) . . ?
O22 Er3 Er2 62.5(7) . . ?
O22 Er3 Er4 111.4(7) . . ?
N17 Er3 Er1 104.8(5) . . ?
N17 Er3 Er2 164.7(5) . . ?
N17 Er3 Er4 113.8(5) . . ?
N17 Er3 O22 132.1(9) . . ?
N18 Er3 Er1 97.1(5) . . ?
N18 Er3 Er2 111.5(5) . . ?
N18 Er3 Er4 156.6(5) . . ?
N18 Er3 O22 70.2(9) . . ?
N18 Er3 N17 74.8(8) . . ?
O2Q Er3 Er1 40.7(4) . . ?
O2Q Er3 Er2 75.1(4) . . ?
O2Q Er3 Er4 33.8(4) . . ?
O2Q Er3 O11 64.8(5) . . ?
O2Q Er3 O20 86.3(7) . . ?
O2Q Er3 O22 137.6(9) . . ?
O2Q Er3 N17 90.2(7) . . ?
O2Q Er3 N18 130.2(6) . . ?
O3Q Er3 Er1 80.8(4) . . ?
O3Q Er3 Er2 35.5(4) . . ?
O3Q Er3 Er4 36.8(4) . . ?
O3Q Er3 O11 121.6(5) . . ?
O3Q Er3 O20 73.1(6) . . ?
O3Q Er3 O22 75.7(8) . . ?
O3Q Er3 N17 142.2(7) . . ?
O3Q Er3 N18 142.5(7) . . ?
O3Q Er3 O2Q 69.6(5) . . ?
O3Q Er3 O3W 100.5(8) . . ?
O4Q Er3 Er1 39.6(4) . . ?
O4Q Er3 Er2 35.9(4) . . ?
O4Q Er3 Er4 74.5(4) . . ?
O4Q Er3 O11 64.0(6) . . ?
O4Q Er3 O20 142.4(6) . . ?
O4Q Er3 O22 71.5(9) . . ?
O4Q Er3 N17 136.2(7) . . ?
O4Q Er3 N18 84.5(6) . . ?
O4Q Er3 O2Q 74.3(6) . . ?
O4Q Er3 O3Q 70.1(6) . . ?
O4Q Er3 O3W 127.3(9) . . ?
O3W Er3 Er1 165.7(7) . . ?
O3W Er3 Er2 112.0(8) . . ?
O3W Er3 Er4 128.2(7) . . ?
O3W Er3 O11 135.8(8) . . ?
O3W Er3 O20 66.7(9) . . ?
O3W Er3 O22 56.2(11) . . ?
O3W Er3 N17 83.1(9) . . ?
O3W Er3 N18 73.1(8) . . ?
O3W Er3 O2Q 153.0(8) . . ?
Er2 Er4 Er1 62.73(3) . . ?
Er2 Er4 Er6 146.83(4) . . ?
Er6 Er4 Er1 143.15(4) . . ?
Cl1 Er4 Er1 53.13(10) . . ?
Cl1 Er4 Er2 106.70(11) . . ?
Cl1 Er4 Er6 106.47(11) . . ?
O3 Er4 Er1 100.9(4) . . ?
O3 Er4 Er2 43.6(4) . . ?
O3 Er4 Er6 115.7(4) . . ?
O3 Er4 Cl1 120.9(5) . . ?
O19 Er4 Er1 115.9(5) . . ?
O19 Er4 Er2 114.8(4) . . ?
O19 Er4 Er6 43.6(4) . . ?
O19 Er4 Cl1 122.0(5) . . ?
O19 Er4 O3 117.1(7) . . ?
O19 Er4 O3Q 73.7(6) . . ?
O19 Er4 O7Q 66.3(6) . . ?
O1Q Er4 Er1 36.3(4) . . ?
O1Q Er4 Er2 41.6(3) . . ?
O1Q Er4 Er6 170.5(3) . . ?
O1Q Er4 Cl1 65.4(4) . . ?
O1Q Er4 O3 67.4(6) . . ?
O1Q Er4 O19 144.4(6) . . ?
O1Q Er4 O3Q 77.2(5) . . ?
O1Q Er4 O6Q 131.6(5) . . ?
O1Q Er4 O7Q 140.8(6) . . ?
O2Q Er4 Er1 37.7(4) . . ?
O2Q Er4 Er2 82.3(4) . . ?
O2Q Er4 Er6 109.9(5) . . ?
O2Q Er4 Cl1 68.5(4) . . ?
O2Q Er4 O3 125.8(6) . . ?
O2Q Er4 O19 78.7(7) . . ?
O2Q Er4 O1Q 72.5(6) . . ?
O2Q Er4 O3Q 70.2(5) . . ?
O2Q Er4 O6Q 90.2(6) . . ?
O2Q Er4 O7Q 144.8(6) . . ?
O3Q Er4 Er1 77.5(4) . . ?
O3Q Er4 Er2 41.3(4) . . ?
O3Q Er4 Er6 112.4(4) . . ?
O3Q Er4 Cl1 130.5(4) . . ?
O3Q Er4 O3 66.7(5) . . ?
O5Q Er4 Er1 109.7(4) . . ?
O5Q Er4 Er2 111.5(4) . . ?
O5Q Er4 Er6 82.0(4) . . ?
O5Q Er4 Cl1 66.8(4) . . ?
O5Q Er4 O3 79.8(6) . . ?
O5Q Er4 O19 125.5(6) . . ?
O5Q Er4 O1Q 89.9(5) . . ?
O5Q Er4 O2Q 135.3(6) . . ?
O5Q Er4 O3Q 146.5(6) . . ?
O5Q Er4 O6Q 71.1(6) . . ?
O5Q Er4 O7Q 69.5(5) . . ?
O6Q Er4 Er1 108.6(4) . . ?
O6Q Er4 Er2 171.3(4) . . ?
O6Q Er4 Er6 40.5(4) . . ?
O6Q Er4 Cl1 66.2(4) . . ?
O6Q Er4 O3 143.9(6) . . ?
O6Q Er4 O19 67.5(6) . . ?
O6Q Er4 O3Q 139.3(6) . . ?
O6Q Er4 O7Q 74.0(5) . . ?
O7Q Er4 Er1 177.0(4) . . ?
O7Q Er4 Er2 114.6(4) . . ?
O7Q Er4 Er6 39.9(4) . . ?
O7Q Er4 Cl1 127.9(4) . . ?
O7Q Er4 O3 76.1(6) . . ?
O7Q Er4 O3Q 101.6(5) . . ?
Er4 Er5 Er6 55.15(3) . . ?
Er7 Er5 Er4 61.18(3) . . ?
Er7 Er5 Er6 60.68(3) . . ?
O4 Er5 Er4 75.5(4) . . ?
O4 Er5 Er6 108.3(5) . . ?
O4 Er5 Er7 133.4(4) . . ?
O4 Er5 N8 73.4(6) . . ?
O4 Er5 N9 125.7(6) . . ?
O5 Er5 Er4 99.7(4) . . ?
O5 Er5 Er6 99.5(4) . . ?
O5 Er5 Er7 44.1(4) . . ?
O5 Er5 O4 140.6(6) . . ?
O5 Er5 N8 75.0(6) . . ?
O5 Er5 N9 64.5(5) . . ?
O23 Er5 Er4 117.7(4) . . ?
O23 Er5 Er6 86.0(4) . . ?
O23 Er5 Er7 140.7(4) . . ?
O23 Er5 O4 73.9(6) . . ?
O23 Er5 O5 136.7(5) . . ?
O23 Er5 N8 103.1(6) . . ?
O23 Er5 N9 73.4(5) . . ?
O23 Er5 O5Q 151.7(6) . . ?
O23 Er5 O7Q 83.0(6) . . ?
O23 Er5 O8Q 100.7(6) . . ?
N8 Er5 Er4 117.8(5) . . ?
N8 Er5 Er6 170.8(5) . . ?
N8 Er5 Er7 111.3(5) . . ?
N9 Er5 Er4 158.8(4) . . ?
N9 Er5 Er6 111.3(5) . . ?
N9 Er5 Er7 98.4(4) . . ?
N9 Er5 N8 73.4(7) . . ?
O5Q Er5 Er4 34.0(4) . . ?
O5Q Er5 Er6 73.9(4) . . ?
O5Q Er5 Er7 40.5(4) . . ?
O5Q Er5 O4 93.5(6) . . ?
O5Q Er5 O5 67.8(5) . . ?
O5Q Er5 N8 97.0(6) . . ?
O5Q Er5 N9 132.2(6) . . ?
O5Q Er5 O8Q 74.6(6) . . ?
O7Q Er5 Er4 37.2(4) . . ?
O7Q Er5 Er6 32.8(4) . . ?
O7Q Er5 Er7 79.2(4) . . ?
O7Q Er5 O4 76.1(6) . . ?
O7Q Er5 O5 123.3(5) . . ?
O7Q Er5 N8 145.6(6) . . ?
O7Q Er5 N9 139.3(6) . . ?
O7Q Er5 O5Q 69.3(5) . . ?
O7Q Er5 O8Q 68.1(5) . . ?
O8Q Er5 Er4 76.3(4) . . ?
O8Q Er5 Er6 36.2(3) . . ?
O8Q Er5 Er7 40.0(4) . . ?
O8Q Er5 O4 144.2(6) . . ?
O8Q Er5 O5 66.1(5) . . ?
O8Q Er5 N8 140.5(6) . . ?
O8Q Er5 N9 84.0(6) . . ?
Er4 Er6 Er5 61.03(3) . . ?
Er4 Er6 Er7 61.33(3) . . ?
Er7 Er6 Er5 55.11(3) . . ?
O18 Er6 Er4 134.8(4) . . ?
O18 Er6 Er5 106.6(4) . . ?
O18 Er6 Er7 76.0(4) . . ?
O18 Er6 O19 145.5(6) . . ?
O18 Er6 N29 76.6(7) . . ?
O18 Er6 N30 123.6(6) . . ?
O18 Er6 O6Q 94.7(6) . . ?
O18 Er6 O8Q 73.0(6) . . ?
O19 Er6 Er4 42.0(4) . . ?
O19 Er6 Er5 97.2(4) . . ?
O19 Er6 Er7 98.9(4) . . ?
O19 Er6 N30 64.4(6) . . ?
N29 Er6 Er4 104.6(5) . . ?
N29 Er6 Er5 163.1(6) . . ?
N29 Er6 Er7 111.4(7) . . ?
N29 Er6 O19 73.7(7) . . ?
N29 Er6 N30 75.2(8) . . ?
N30 Er6 Er4 99.3(4) . . ?
N30 Er6 Er5 114.2(5) . . ?
N30 Er6 Er7 160.4(5) . . ?
O6Q Er6 Er4 41.3(4) . . ?
O6Q Er6 Er5 75.9(4) . . ?
O6Q Er6 Er7 35.4(4) . . ?
O6Q Er6 O19 67.0(6) . . ?
O6Q Er6 N29 87.4(7) . . ?
O6Q Er6 N30 131.2(6) . . ?
O6Q Er6 O8Q 70.4(6) . . ?
O7Q Er6 Er4 41.8(4) . . ?
O7Q Er6 Er5 33.3(4) . . ?
O7Q Er6 Er7 74.7(4) . . ?
O7Q Er6 O18 139.9(6) . . ?
O7Q Er6 O19 66.5(6) . . ?
O7Q Er6 N29 140.2(6) . . ?
O7Q Er6 N30 88.5(6) . . ?
O7Q Er6 O6Q 76.4(6) . . ?
O7Q Er6 O8Q 67.2(5) . . ?
O8Q Er6 Er4 80.4(4) . . ?
O8Q Er6 Er5 34.8(3) . . ?
O8Q Er6 Er7 36.2(4) . . ?
O8Q Er6 O19 122.3(6) . . ?
O8Q Er6 N29 140.2(7) . . ?
O8Q Er6 N30 144.0(6) . . ?
O4W Er6 Er4 130.2(5) . . ?
O4W Er6 Er5 76.9(6) . . ?
O4W Er6 Er7 115.2(6) . . ?
O4W Er6 O18 79.9(7) . . ?
O4W Er6 O19 130.6(7) . . ?
O4W Er6 N29 119.8(8) . . ?
O4W Er6 N30 73.6(7) . . ?
O4W Er6 O6Q 149.5(8) . . ?
O4W Er6 O7Q 88.4(7) . . ?
O4W Er6 O8Q 79.4(7) . . ?
Er5 Er7 Er4 62.69(3) . . ?
Er5 Er7 Er9 144.12(4) . . ?
Er9 Er7 Er4 144.59(4) . . ?
Cl1 Er7 Er4 54.65(11) . . ?
Cl1 Er7 Er5 107.84(11) . . ?
Cl1 Er7 Er9 108.04(11) . . ?
O5 Er7 Er4 100.5(4) . . ?
O5 Er7 Er5 43.4(4) . . ?
O5 Er7 Er9 114.4(4) . . ?
O5 Er7 Cl1 120.4(4) . . ?
O5 Er7 O17 118.9(5) . . ?
O17 Er7 Er4 114.9(4) . . ?
O17 Er7 Er5 115.3(4) . . ?
O17 Er7 Er9 42.4(4) . . ?
O17 Er7 Cl1 120.6(4) . . ?
O5Q Er7 Er4 35.0(4) . . ?
O5Q Er7 Er5 40.8(4) . . ?
O5Q Er7 Er9 174.5(4) . . ?
O5Q Er7 Cl1 67.1(4) . . ?
O5Q Er7 O5 67.5(6) . . ?
O5Q Er7 O17 142.0(6) . . ?
O5Q Er7 O10Q 135.0(5) . . ?
O5Q Er7 O11Q 139.9(6) . . ?
O6Q Er7 Er4 37.6(4) . . ?
O6Q Er7 Er5 84.1(4) . . ?
O6Q Er7 Er9 109.7(4) . . ?
O6Q Er7 Cl1 67.7(4) . . ?
O6Q Er7 O5 127.5(5) . . ?
O6Q Er7 O17 78.0(6) . . ?
O6Q Er7 O5Q 71.4(6) . . ?
O6Q Er7 O8Q 73.2(6) . . ?
O6Q Er7 O9Q 136.1(6) . . ?
O6Q Er7 O10Q 91.6(6) . . ?
O6Q Er7 O11Q 144.1(6) . . ?
O8Q Er7 Er4 77.8(4) . . ?
O8Q Er7 Er5 40.9(4) . . ?
O8Q Er7 Er9 109.9(4) . . ?
O8Q Er7 Cl1 132.4(4) . . ?
O8Q Er7 O5 66.2(5) . . ?
O8Q Er7 O17 74.4(5) . . ?
O8Q Er7 O5Q 75.6(5) . . ?
O8Q Er7 O9Q 143.1(5) . . ?
O8Q Er7 O10Q 140.0(5) . . ?
O8Q Er7 O11Q 95.4(6) . . ?
O9Q Er7 Er4 111.5(4) . . ?
O9Q Er7 Er5 109.9(4) . . ?
O9Q Er7 Er9 83.5(4) . . ?
O9Q Er7 Cl1 68.4(4) . . ?
O9Q Er7 O5 76.9(5) . . ?
O9Q Er7 O17 125.8(6) . . ?
O9Q Er7 O5Q 92.1(6) . . ?
O9Q Er7 O10Q 71.5(6) . . ?
O9Q Er7 O11Q 71.7(6) . . ?
O10Q Er7 Er4 112.2(4) . . ?
O10Q Er7 Er5 174.9(4) . . ?
O10Q Er7 Er9 40.3(4) . . ?
O10Q Er7 Cl1 67.9(4) . . ?
O10Q Er7 O5 140.8(5) . . ?
O10Q Er7 O17 66.2(5) . . ?
O11Q Er7 Er4 172.3(5) . . ?
O11Q Er7 Er5 109.7(5) . . ?
O11Q Er7 Er9 41.3(4) . . ?
O11Q Er7 Cl1 132.1(4) . . ?
O11Q Er7 O5 73.1(6) . . ?
O11Q Er7 O17 66.2(6) . . ?
O11Q Er7 O10Q 75.4(6) . . ?
Er7 Er8 Er9 55.12(3) . . ?
Er10 Er8 Er7 61.29(3) . . ?
Er10 Er8 Er9 60.96(3) . . ?
O6 Er8 Er7 76.4(4) . . ?
O6 Er8 Er9 107.5(4) . . ?
O6 Er8 Er10 135.0(4) . . ?
O6 Er8 O7 144.7(6) . . ?
O6 Er8 N11 76.0(6) . . ?
O6 Er8 N12 124.0(7) . . ?
O6 Er8 O11Q 73.6(6) . . ?
O7 Er8 Er7 97.6(4) . . ?
O7 Er8 Er9 96.2(4) . . ?
O7 Er8 Er10 40.8(4) . . ?
O7 Er8 N11 74.1(6) . . ?
O7 Er8 N12 64.2(6) . . ?
N11 Er8 Er7 111.2(5) . . ?
N11 Er8 Er9 162.8(5) . . ?
N11 Er8 Er10 104.3(5) . . ?
N11 Er8 N12 74.5(7) . . ?
N12 Er8 Er7 159.3(5) . . ?
N12 Er8 Er9 114.5(6) . . ?
N12 Er8 Er10 98.2(5) . . ?
O9Q Er8 Er7 35.4(5) . . ?
O9Q Er8 Er9 75.8(4) . . ?
O9Q Er8 Er10 41.3(4) . . ?
O9Q Er8 O6 94.7(6) . . ?
O9Q Er8 O7 65.8(6) . . ?
O9Q Er8 N11 87.2(7) . . ?
O9Q Er8 N12 129.6(7) . . ?
O9Q Er8 O11Q 71.0(6) . . ?
O9Q Er8 O12Q 76.9(6) . . ?
O9Q Er8 O5W 148.7(6) . . ?
O11Q Er8 Er7 36.8(4) . . ?
O11Q Er8 Er9 34.8(4) . . ?
O11Q Er8 Er10 80.9(4) . . ?
O11Q Er8 O7 121.6(6) . . ?
O11Q Er8 N11 140.5(6) . . ?
O11Q Er8 N12 144.5(7) . . ?
O12Q Er8 Er7 75.4(4) . . ?
O12Q Er8 Er9 33.7(4) . . ?
O12Q Er8 Er10 42.1(4) . . ?
O12Q Er8 O6 141.2(6) . . ?
O12Q Er8 O7 65.6(6) . . ?
O12Q Er8 N11 139.7(6) . . ?
O12Q Er8 N12 87.6(7) . . ?
O12Q Er8 O11Q 67.9(6) . . ?
O5W Er8 Er7 114.7(4) . . ?
O5W Er8 Er9 75.9(6) . . ?
O5W Er8 Er10 129.1(6) . . ?
O5W Er8 O6 81.2(7) . . ?
O5W Er8 O7 130.8(6) . . ?
O5W Er8 N11 121.2(8) . . ?
O5W Er8 N12 75.2(6) . . ?
O5W Er8 O11Q 78.1(6) . . ?
O5W Er8 O12Q 87.0(7) . . ?
Er7 Er9 Er8 60.73(3) . . ?
Er7 Er9 Er10 61.22(3) . . ?
Er10 Er9 Er8 55.20(3) . . ?
O16 Er9 Er7 133.2(4) . . ?
O16 Er9 Er8 107.8(4) . . ?
O16 Er9 Er10 75.1(4) . . ?
O16 Er9 N26 74.5(6) . . ?
O16 Er9 N27 126.4(6) . . ?
O17 Er9 Er7 44.4(4) . . ?
O17 Er9 Er8 99.8(4) . . ?
O17 Er9 Er10 100.0(4) . . ?
O17 Er9 O16 140.9(6) . . ?
O17 Er9 N26 74.2(6) . . ?
O17 Er9 N27 63.4(6) . . ?
O25 Er9 Er7 141.7(5) . . ?
O25 Er9 Er8 87.6(5) . . ?
O25 Er9 Er10 119.4(4) . . ?
O25 Er9 O16 73.9(6) . . ?
O25 Er9 O17 135.5(6) . . ?
O25 Er9 N26 101.6(7) . . ?
O25 Er9 N27 73.0(6) . . ?
O25 Er9 O10Q 153.2(6) . . ?
O25 Er9 O11Q 100.8(6) . . ?
O25 Er9 O12Q 84.1(6) . . ?
N26 Er9 Er7 111.0(5) . . ?
N26 Er9 Er8 170.8(5) . . ?
N26 Er9 Er10 118.3(5) . . ?
N26 Er9 N27 72.3(7) . . ?
N27 Er9 Er7 97.8(4) . . ?
N27 Er9 Er8 111.6(4) . . ?
N27 Er9 Er10 158.4(4) . . ?
O10Q Er9 Er7 41.4(4) . . ?
O10Q Er9 Er8 74.5(4) . . ?
O10Q Er9 Er10 33.9(4) . . ?
O10Q Er9 O16 92.5(6) . . ?
O10Q Er9 O17 68.5(6) . . ?
O10Q Er9 N26 96.7(7) . . ?
O10Q Er9 N27 131.8(6) . . ?
O10Q Er9 O11Q 76.0(5) . . ?
O10Q Er9 O12Q 69.8(6) . . ?
O11Q Er9 Er7 41.0(4) . . ?
O11Q Er9 Er8 35.3(4) . . ?
O11Q Er9 Er10 76.2(4) . . ?
O11Q Er9 O16 143.0(6) . . ?
O11Q Er9 O17 67.4(5) . . ?
O11Q Er9 N26 140.9(6) . . ?
O11Q Er9 N27 84.2(6) . . ?
O12Q Er9 Er7 80.5(4) . . ?
O12Q Er9 Er8 34.0(4) . . ?
O12Q Er9 Er10 37.5(4) . . ?
O12Q Er9 O16 74.3(6) . . ?
O12Q Er9 O17 124.8(5) . . ?
O12Q Er9 N26 145.3(7) . . ?
O12Q Er9 N27 140.5(6) . . ?
O12Q Er9 O11Q 68.7(5) . . ?
Er8 Er10 Er7 62.15(3) . . ?
Er8 Er10 Er13 143.35(4) . . ?
Er12 Er10 Er7 143.33(4) . . ?
Er12 Er10 Er8 147.09(4) . . ?
Er12 Er10 Er13 62.57(3) . . ?
Er13 Er10 Er7 106.69(4) . . ?
O7 Er10 Er7 100.1(4) . . ?
O7 Er10 Er8 42.7(4) . . ?
O7 Er10 Er12 116.2(4) . . ?
O7 Er10 Er13 116.6(4) . . ?
O7 Er10 O15 118.4(6) . . ?
O7 Er10 O9Q 66.1(7) . . ?
O7 Er10 O12Q 66.2(6) . . ?
O7 Er10 O14Q 146.5(6) . . ?
O7 Er10 O15Q 75.9(6) . . ?
O15 Er10 Er7 114.1(4) . . ?
O15 Er10 Er8 115.5(4) . . ?
O15 Er10 Er12 44.2(4) . . ?
O15 Er10 Er13 101.0(4) . . ?
O9Q Er10 Er7 36.5(5) . . ?
O9Q Er10 Er8 39.8(5) . . ?
O9Q Er10 Er12 172.0(4) . . ?
O9Q Er10 Er13 109.5(4) . . ?
O9Q Er10 O15 142.5(5) . . ?
O9Q Er10 O12Q 74.6(6) . . ?
O10Q Er10 Er7 37.1(4) . . ?
O10Q Er10 Er8 82.4(4) . . ?
O10Q Er10 Er12 110.1(4) . . ?
O10Q Er10 Er13 109.9(4) . . ?
O10Q Er10 O7 125.0(6) . . ?
O10Q Er10 O15 77.4(6) . . ?
O10Q Er10 O9Q 72.2(6) . . ?
O10Q Er10 O12Q 69.5(6) . . ?
O10Q Er10 O13Q 136.5(6) . . ?
O10Q Er10 O14Q 88.4(6) . . ?
O10Q Er10 O15Q 145.2(6) . . ?
O12Q Er10 Er7 75.6(4) . . ?
O12Q Er10 Er8 41.0(4) . . ?
O12Q Er10 Er12 113.3(4) . . ?
O12Q Er10 Er13 175.6(4) . . ?
O12Q Er10 O15 74.6(6) . . ?
O13Q Er10 Er7 110.6(5) . . ?
O13Q Er10 Er8 109.1(4) . . ?
O13Q Er10 Er12 83.2(5) . . ?
O13Q Er10 Er13 38.7(4) . . ?
O13Q Er10 O7 78.2(6) . . ?
O13Q Er10 O15 127.3(6) . . ?
O13Q Er10 O9Q 90.1(6) . . ?
O13Q Er10 O12Q 144.4(6) . . ?
O13Q Er10 O14Q 74.4(6) . . ?
O13Q Er10 O15Q 69.6(6) . . ?
O14Q Er10 Er7 107.5(5) . . ?
O14Q Er10 Er8 169.6(5) . . ?
O14Q Er10 Er12 41.7(6) . . ?
O14Q Er10 Er13 37.0(4) . . ?
O14Q Er10 O15 66.8(7) . . ?
O14Q Er10 O9Q 132.1(7) . . ?
O14Q Er10 O12Q 138.9(6) . . ?
O15Q Er10 Er7 175.9(4) . . ?
O15Q Er10 Er8 113.8(4) . . ?
O15Q Er10 Er12 40.6(4) . . ?
O15Q Er10 Er13 76.1(3) . . ?
O15Q Er10 O15 67.8(6) . . ?
O15Q Er10 O9Q 139.9(6) . . ?
O15Q Er10 O12Q 101.8(5) . . ?
O15Q Er10 O14Q 76.6(6) . . ?
Er12 Er11 Er10 54.79(3) . . ?
Er13 Er11 Er10 59.74(3) . . ?
Er13 Er11 Er12 60.91(3) . . ?
O8 Er11 Er10 71.0(4) . . ?
O8 Er11 Er12 108.1(4) . . ?
O8 Er11 Er13 125.5(4) . . ?
O8 Er11 O9 133.4(6) . . ?
O8 Er11 O27 106.0(8) . . ?
O8 Er11 N14 73.3(7) . . ?
O8 Er11 N15 132.6(6) . . ?
O8 Er11 O6W 64.6(7) . . ?
O9 Er11 Er10 95.0(4) . . ?
O9 Er11 Er12 97.3(4) . . ?
O9 Er11 Er13 40.8(4) . . ?
O9 Er11 N14 71.9(7) . . ?
O9 Er11 O6W 130.2(7) . . ?
O27 Er11 Er10 113.2(6) . . ?
O27 Er11 Er12 65.1(7) . . ?
O27 Er11 Er13 113.2(7) . . ?
O27 Er11 O9 120.1(8) . . ?
O27 Er11 N14 131.3(8) . . ?
O27 Er11 N15 70.8(8) . . ?
O27 Er11 O6W 63.7(10) . . ?
N14 Er11 Er10 112.2(5) . . ?
N14 Er11 Er12 163.2(5) . . ?
N14 Er11 Er13 104.2(5) . . ?
N15 Er11 Er10 155.5(5) . . ?
N15 Er11 Er12 112.1(5) . . ?
N15 Er11 Er13 96.0(5) . . ?
N15 Er11 O9 64.4(7) . . ?
N15 Er11 N14 75.4(7) . . ?
N15 Er11 O6W 73.0(7) . . ?
O13Q Er11 Er10 34.0(4) . . ?
O13Q Er11 Er12 75.7(5) . . ?
O13Q Er11 Er13 41.4(4) . . ?
O13Q Er11 O8 84.5(5) . . ?
O13Q Er11 O9 64.4(6) . . ?
O13Q Er11 O27 140.8(8) . . ?
O13Q Er11 N14 87.9(7) . . ?
O13Q Er11 N15 128.8(7) . . ?
O13Q Er11 O6W 147.3(8) . . ?
O15Q Er11 Er10 34.9(3) . . ?
O15Q Er11 Er12 34.9(4) . . ?
O15Q Er11 Er13 78.6(3) . . ?
O15Q Er11 O8 73.5(6) . . ?
O15Q Er11 O9 119.3(5) . . ?
O15Q Er11 O27 78.9(7) . . ?
O15Q Er11 N14 140.3(6) . . ?
O15Q Er11 N15 144.2(7) . . ?
O15Q Er11 O13Q 67.9(5) . . ?
O15Q Er11 O6W 110.2(7) . . ?
O16Q Er11 Er10 73.9(4) . . ?
O16Q Er11 Er12 34.7(4) . . ?
O16Q Er11 Er13 40.3(4) . . ?
O16Q Er11 O8 141.0(6) . . ?
O16Q Er11 O9 65.6(6) . . ?
O16Q Er11 O27 73.0(8) . . ?
O16Q Er11 N14 137.5(7) . . ?
O16Q Er11 N15 85.0(6) . . ?
O16Q Er11 O13Q 75.5(6) . . ?
O16Q Er11 O15Q 68.0(5) . . ?
O16Q Er11 O6W 135.7(9) . . ?
O6W Er11 Er10 131.2(5) . . ?
O6W Er11 Er12 122.6(8) . . ?
O6W Er11 Er13 169.0(5) . . ?
O6W Er11 N14 73.5(9) . . ?
Er10 Er12 Er11 62.99(3) . . ?
Er10 Er12 Er13 61.13(3) . . ?
Er13 Er12 Er11 56.60(3) . . ?
O14 Er12 Er10 133.9(4) . . ?
O14 Er12 Er11 107.6(4) . . ?
O14 Er12 Er13 76.0(4) . . ?
O14 Er12 O15 141.0(6) . . ?
O14 Er12 N23 75.0(6) . . ?
O14 Er12 N24 127.3(7) . . ?
O15 Er12 Er10 43.3(4) . . ?
O15 Er12 Er11 100.7(4) . . ?
O15 Er12 Er13 98.9(4) . . ?
O28 Er12 Er10 133.3(8) . . ?
O28 Er12 Er11 77.1(8) . . ?
O28 Er12 Er13 115.7(7) . . ?
O28 Er12 O14 79.1(8) . . ?
O28 Er12 O15 134.2(8) . . ?
O28 Er12 N23 112.0(9) . . ?
O28 Er12 N24 73.8(8) . . ?
O28 Er12 O14Q 151.2(8) . . ?
O28 Er12 O15Q 92.3(9) . . ?
O28 Er12 O16Q 79.3(8) . . ?
N23 Er12 Er10 108.8(5) . . ?
N23 Er12 Er11 171.0(5) . . ?
N23 Er12 Er13 116.9(5) . . ?
N23 Er12 O15 73.3(6) . . ?
N23 Er12 N24 74.7(8) . . ?
N24 Er12 Er10 96.5(5) . . ?
N24 Er12 Er11 109.1(7) . . ?
N24 Er12 Er13 156.7(6) . . ?
N24 Er12 O15 63.7(6) . . ?
O14Q Er12 Er10 41.7(5) . . ?
O14Q Er12 Er11 79.0(4) . . ?
O14Q Er12 Er13 36.0(4) . . ?
O14Q Er12 O14 93.2(7) . . ?
O14Q Er12 O15 66.2(6) . . ?
O14Q Er12 N23 92.2(7) . . ?
O14Q Er12 N24 129.8(7) . . ?
O15Q Er12 Er10 41.1(3) . . ?
O15Q Er12 Er11 35.4(4) . . ?
O15Q Er12 Er13 75.3(3) . . ?
O15Q Er12 O14 142.6(6) . . ?
O15Q Er12 O15 67.5(5) . . ?
O15Q Er12 N23 140.4(6) . . ?
O15Q Er12 N24 83.3(7) . . ?
O15Q Er12 O14Q 77.1(6) . . ?
O15Q Er12 O16Q 67.6(6) . . ?
O16Q Er12 Er10 80.3(4) . . ?
O16Q Er12 Er11 33.8(4) . . ?
O16Q Er12 Er13 37.2(4) . . ?
O16Q Er12 O14 75.0(6) . . ?
O16Q Er12 O15 123.6(6) . . ?
O16Q Er12 N23 145.0(6) . . ?
O16Q Er12 N24 139.3(7) . . ?
O16Q Er12 O14Q 72.0(6) . . ?
Er11 Er13 Er10 63.49(3) . . ?
Er15 Er13 Er10 144.29(4) . . ?
Er15 Er13 Er11 143.04(4) . . ?
Cl1 Er13 Er10 55.16(10) . . ?
Cl1 Er13 Er11 110.06(11) . . ?
Cl1 Er13 Er15 106.89(11) . . ?
O9 Er13 Er10 100.9(5) . . ?
O9 Er13 Er11 43.6(5) . . ?
O9 Er13 Er15 114.3(5) . . ?
O9 Er13 Cl1 121.9(5) . . ?
O9 Er13 O13 118.7(7) . . ?
O9 Er13 O13Q 66.2(6) . . ?
O9 Er13 O16Q 66.5(6) . . ?
O9 Er13 O19Q 74.3(6) . . ?
O13 Er13 Er10 114.0(4) . . ?
O13 Er13 Er11 113.3(5) . . ?
O13 Er13 Er15 43.1(4) . . ?
O13 Er13 Cl1 119.5(5) . . ?
O13Q Er13 Er10 36.7(4) . . ?
O13Q Er13 Er11 41.1(4) . . ?
O13Q Er13 Er15 174.5(5) . . ?
O13Q Er13 Cl1 69.2(4) . . ?
O13Q Er13 O13 141.9(6) . . ?
O13Q Er13 O19Q 139.2(6) . . ?
O14Q Er13 Er10 37.9(5) . . ?
O14Q Er13 Er11 84.7(6) . . ?
O14Q Er13 Er15 109.0(5) . . ?
O14Q Er13 Cl1 67.3(5) . . ?
O14Q Er13 O9 128.3(7) . . ?
O14Q Er13 O13 76.9(6) . . ?
O14Q Er13 O13Q 73.4(7) . . ?
O14Q Er13 O16Q 72.3(7) . . ?
O14Q Er13 O18Q 90.1(7) . . ?
O14Q Er13 O19Q 144.3(6) . . ?
O16Q Er13 Er10 75.9(4) . . ?
O16Q Er13 Er11 38.6(4) . . ?
O16Q Er13 Er15 111.6(4) . . ?
O16Q Er13 Cl1 131.0(4) . . ?
O16Q Er13 O13 74.9(7) . . ?
O16Q Er13 O13Q 73.7(6) . . ?
O16Q Er13 O19Q 99.9(5) . . ?
O17Q Er13 Er10 112.4(3) . . ?
O17Q Er13 Er11 112.0(4) . . ?
O17Q Er13 Er15 82.3(4) . . ?
O17Q Er13 Cl1 68.7(3) . . ?
O17Q Er13 O9 77.9(6) . . ?
O17Q Er13 O13 125.5(6) . . ?
O17Q Er13 O13Q 92.6(6) . . ?
O17Q Er13 O14Q 136.0(6) . . ?
O17Q Er13 O16Q 144.4(6) . . ?
O17Q Er13 O18Q 71.7(6) . . ?
O17Q Er13 O19Q 69.1(5) . . ?
O18Q Er13 Er10 112.0(4) . . ?
O18Q Er13 Er11 174.8(4) . . ?
O18Q Er13 Er15 39.6(4) . . ?
O18Q Er13 Cl1 67.5(4) . . ?
O18Q Er13 O9 141.5(6) . . ?
O18Q Er13 O13 65.5(7) . . ?
O18Q Er13 O13Q 136.7(6) . . ?
O18Q Er13 O16Q 139.5(6) . . ?
O18Q Er13 O19Q 73.3(5) . . ?
O19Q Er13 Er10 174.7(4) . . ?
O19Q Er13 Er11 111.2(4) . . ?
O19Q Er13 Er15 40.2(4) . . ?
O19Q Er13 Cl1 129.1(4) . . ?
O19Q Er13 O13 67.5(6) . . ?
Er1 Er14 Er13 60.97(3) . . ?
Er1 Er14 Er15 61.07(3) . . ?
Er13 Er14 Er15 55.42(3) . . ?
O1 Er14 Er1 43.1(4) . . ?
O1 Er14 Er13 97.9(4) . . ?
O1 Er14 Er15 99.6(4) . . ?
O1 Er14 N2 74.1(6) . . ?
O1 Er14 N3 64.5(6) . . ?
O10 Er14 Er1 132.7(5) . . ?
O10 Er14 Er13 75.4(5) . . ?
O10 Er14 Er15 108.9(5) . . ?
O10 Er14 O1 138.3(6) . . ?
O10 Er14 N2 72.9(7) . . ?
O10 Er14 N3 128.2(7) . . ?
N2 Er14 Er1 110.1(5) . . ?
N2 Er14 Er13 116.9(6) . . ?
N2 Er14 Er15 169.9(5) . . ?
N2 Er14 N3 75.1(7) . . ?
N3 Er14 Er1 96.3(5) . . ?
N3 Er14 Er13 156.4(5) . . ?
N3 Er14 Er15 109.7(5) . . ?
O17Q Er14 Er1 41.2(4) . . ?
O17Q Er14 Er13 34.4(4) . . ?
O17Q Er14 Er15 75.5(4) . . ?
O17Q Er14 O1 66.0(5) . . ?
O17Q Er14 O10 92.0(6) . . ?
O17Q Er14 N2 94.6(7) . . ?
O17Q Er14 N3 130.4(6) . . ?
O17Q Er14 O19Q 71.1(6) . . ?
O17Q Er14 O20Q 77.5(6) . . ?
O17Q Er14 O1W 152.7(7) . . ?
O19Q Er14 Er1 80.4(4) . . ?
O19Q Er14 Er13 38.2(4) . . ?
O19Q Er14 Er15 33.5(4) . . ?
O19Q Er14 O1 123.5(5) . . ?
O19Q Er14 O10 75.8(6) . . ?
O19Q Er14 N2 145.0(6) . . ?
O19Q Er14 N3 138.5(6) . . ?
O20Q Er14 Er1 42.5(4) . . ?
O20Q Er14 Er13 76.6(4) . . ?
O20Q Er14 Er15 34.7(4) . . ?
O20Q Er14 O1 68.7(5) . . ?
O20Q Er14 O10 143.5(6) . . ?
O20Q Er14 N2 141.9(6) . . ?
O20Q Er14 N3 82.0(6) . . ?
O20Q Er14 O19Q 67.7(5) . . ?
O20Q Er14 O1W 102.1(6) . . ?
O1W Er14 Er1 144.6(5) . . ?
O1W Er14 Er13 118.5(6) . . ?
O1W Er14 Er15 88.8(5) . . ?
O1W Er14 O1 139.8(7) . . ?
O1W Er14 O10 71.9(7) . . ?
O1W Er14 N2 101.1(8) . . ?
O1W Er14 N3 75.6(8) . . ?
O1W Er14 O19Q 83.5(7) . . ?
Er1 Er15 Er14 55.36(3) . . ?
Er13 Er15 Er1 60.90(3) . . ?
Er13 Er15 Er14 60.96(3) . . ?
O12 Er15 Er1 75.1(4) . . ?
O12 Er15 Er13 132.1(4) . . ?
O12 Er15 Er14 109.0(5) . . ?
O12 Er15 O13 137.8(7) . . ?
O12 Er15 N20 73.4(8) . . ?
O12 Er15 N21 127.8(7) . . ?
O12 Er15 O20Q 76.4(6) . . ?
O13 Er15 Er1 99.1(5) . . ?
O13 Er15 Er13 44.3(5) . . ?
O13 Er15 Er14 100.3(5) . . ?
O13 Er15 N20 73.2(7) . . ?
O13 Er15 N21 65.1(7) . . ?
N20 Er15 Er1 118.2(6) . . ?
N20 Er15 Er13 110.5(5) . . ?
N20 Er15 Er14 170.6(5) . . ?
N20 Er15 N21 74.7(8) . . ?
N21 Er15 Er1 157.1(5) . . ?
N21 Er15 Er13 97.5(5) . . ?
N21 Er15 Er14 109.1(5) . . ?
O18Q Er15 Er1 34.2(5) . . ?
O18Q Er15 Er13 40.4(5) . . ?
O18Q Er15 Er14 74.5(4) . . ?
O18Q Er15 O12 92.2(6) . . ?
O18Q Er15 O13 66.9(7) . . ?
O18Q Er15 N20 96.5(6) . . ?
O18Q Er15 N21 131.8(7) . . ?
O18Q Er15 O19Q 76.0(6) . . ?
O18Q Er15 O20Q 70.9(6) . . ?
O18Q Er15 O2W 152.9(7) . . ?
O19Q Er15 Er1 75.6(4) . . ?
O19Q Er15 Er13 42.4(4) . . ?
O19Q Er15 Er14 33.7(4) . . ?
O19Q Er15 O12 142.5(6) . . ?
O19Q Er15 O13 69.9(6) . . ?
O19Q Er15 N20 142.4(7) . . ?
O19Q Er15 N21 83.1(7) . . ?
O19Q Er15 O20Q 66.2(5) . . ?
O19Q Er15 O2W 105.0(7) . . ?
O20Q Er15 Er1 38.6(4) . . ?
O20Q Er15 Er13 80.3(3) . . ?
O20Q Er15 Er14 33.0(3) . . ?
O20Q Er15 O13 124.5(6) . . ?
O20Q Er15 N20 146.7(7) . . ?
O20Q Er15 N21 136.8(6) . . ?
O2W Er15 Er1 119.0(5) . . ?
O2W Er15 Er13 147.4(6) . . ?
O2W Er15 Er14 91.3(6) . . ?
O2W Er15 O12 70.4(7) . . ?
O2W Er15 O13 139.5(7) . . ?
O2W Er15 N20 98.0(7) . . ?
O2W Er15 N21 74.4(8) . . ?
O2W Er15 O20Q 84.6(7) . . ?
Er1 Cl1 Er4 71.89(12) . . ?
Er1 Cl1 Er7 143.7(2) . . ?
Er1 Cl1 Er13 72.99(12) . . ?
Er7 Cl1 Er4 71.78(12) . . ?
Er13 Cl1 Er4 144.88(19) . . ?
Er13 Cl1 Er7 143.3(2) . . ?
Er14 O1 Er1 94.3(6) . . ?
C1 O1 Er1 131.8(13) . . ?
C1 O1 Er14 123.5(13) . . ?
C1 O2 Er2 127.3(16) . . ?
Er4 O3 Er2 93.5(6) . . ?
C7 O3 Er2 123.5(13) . . ?
C7 O3 Er4 137.5(15) . . ?
C7 O4 Er5 126.6(15) . . ?
Er5 O5 Er7 92.5(5) . . ?
C13 O5 Er5 122.9(14) . . ?
C13 O5 Er7 136.5(15) . . ?
C13 O6 Er8 126.5(16) . . ?
Er10 O7 Er8 96.6(6) . . ?
C19 O7 Er8 123.2(16) . . ?
C19 O7 Er10 138.5(17) . . ?
C19 O8 Er11 134.3(16) . . ?
Er13 O9 Er11 95.6(7) . . ?
C25 O9 Er11 121.8(17) . . ?
C25 O9 Er13 136.6(17) . . ?
C25 O10 Er14 126.4(16) . . ?
Er1 O11 Er3 95.7(6) . . ?
C31 O11 Er1 137.9(15) . . ?
C31 O11 Er3 123.1(15) . . ?
C31 O12 Er15 128.1(15) . . ?
Er15 O13 Er13 92.6(7) . . ?
C37 O13 Er13 134.6(17) . . ?
C37 O13 Er15 122.8(16) . . ?
C37 O14 Er12 129.3(16) . . ?
Er10 O15 Er12 92.5(5) . . ?
C43 O15 Er10 138.1(16) . . ?
C43 O15 Er12 123.1(14) . . ?
C43 O16 Er9 126.7(16) . . ?
Er9 O17 Er7 93.2(6) . . ?
C49 O17 Er7 133.1(17) . . ?
C49 O17 Er9 127.3(17) . . ?
C49 O18 Er6 129.6(18) . . ?
Er4 O19 Er6 94.4(5) . . ?
C55 O19 Er4 139.6(18) . . ?
C55 O19 Er6 123.8(18) . . ?
C55 O20 Er3 134.0(18) . . ?
C61 O21 Er2 124(3) . . ?
C61 O22 Er3 140(3) . . ?
C67 O23 Er5 150.2(17) . . ?
C73 O25 Er9 152.3(19) . . ?
C79 O27 Er11 137(2) . . ?
C79 O28 Er12 126(3) . . ?
C5 N1 H1 126.8 . . ?
C6 N1 H1 126.8 . . ?
C6 N1 C5 106(2) . . ?
C4 N2 Er14 131.1(18) . . ?
C6 N2 Er14 122(2) . . ?
C6 N2 C4 105(3) . . ?
Er14 N3 H3A 108.6 . . ?
Er14 N3 H3B 108.6 . . ?
H3A N3 H3B 107.6 . . ?
C2 N3 Er14 114.8(16) . . ?
C2 N3 H3A 108.6 . . ?
C2 N3 H3B 108.6 . . ?
C11 N4 H4 126.3 . . ?
C12 N4 H4 126.3 . . ?
C12 N4 C11 107(3) . . ?
C10 N5 Er2 131(2) . . ?
C12 N5 Er2 121(2) . . ?
C12 N5 C10 107(3) . . ?
Er2 N6 H6A 108.7 . . ?
Er2 N6 H6B 108.7 . . ?
H6A N6 H6B 107.6 . . ?
C8 N6 Er2 114.4(13) . . ?
C8 N6 H6A 108.7 . . ?
C8 N6 H6B 108.7 . . ?
C17 N7 H7 125.9 . . ?
C17 N7 C18 108(2) . . ?
C18 N7 H7 125.9 . . ?
C16 N8 Er5 129.8(16) . . ?
C18 N8 Er5 123.1(18) . . ?
C18 N8 C16 105(2) . . ?
Er5 N9 H9A 108.1 . . ?
Er5 N9 H9B 108.1 . . ?
H9A N9 H9B 107.3 . . ?
C14 N9 Er5 116.9(14) . . ?
C14 N9 H9A 108.1 . . ?
C14 N9 H9B 108.1 . . ?
C23 N10 H10 125.8 . . ?
C24 N10 H10 125.8 . . ?
C24 N10 C23 108(3) . . ?
C22 N11 Er8 134.2(17) . . ?
C24 N11 Er8 122.7(18) . . ?
C24 N11 C22 103(2) . . ?
Er8 N12 H12A 108.2 . . ?
Er8 N12 H12B 108.2 . . ?
H12A N12 H12B 107.3 . . ?
C20 N12 Er8 116.5(13) . . ?
C20 N12 H12A 108.2 . . ?
C20 N12 H12B 108.2 . . ?
C29 N13 H13 127.0 . . ?
C29 N13 C30 106(2) . . ?
C30 N13 H13 127.0 . . ?
C28 N14 Er11 130.2(19) . . ?
C30 N14 Er11 122.3(19) . . ?
C30 N14 C28 107(3) . . ?
Er11 N15 H15A 109.1 . . ?
Er11 N15 H15B 109.1 . . ?
H15A N15 H15B 107.8 . . ?
C26 N15 Er11 112.5(15) . . ?
C26 N15 H15A 109.1 . . ?
C26 N15 H15B 109.1 . . ?
C35 N16 H16 125.5 . . ?
C35 N16 C36 109(3) . . ?
C36 N16 H16 125.5 . . ?
C34 N17 Er3 131(2) . . ?
C36 N17 Er3 117.7(17) . . ?
C36 N17 C34 111(3) . . ?
Er3 N18 H18A 109.2 . . ?
Er3 N18 H18B 109.2 . . ?
H18A N18 H18B 107.9 . . ?
C32 N18 Er3 112.0(15) . . ?
C32 N18 H18A 109.2 . . ?
C32 N18 H18B 109.2 . . ?
C41 N19 H19 124.4 . . ?
C42 N19 H19 124.4 . . ?
C42 N19 C41 111(3) . . ?
C40 N20 Er15 133(2) . . ?
C40 N20 C42 102(2) . . ?
C42 N20 Er15 122.4(19) . . ?
Er15 N21 H21A 108.9 . . ?
Er15 N21 H21B 108.9 . . ?
H21A N21 H21B 107.7 . . ?
C38 N21 Er15 113.3(16) . . ?
C38 N21 H21A 108.9 . . ?
C38 N21 H21B 108.9 . . ?
C47 N22 H22 128.1 . . ?
C47 N22 C48 104(2) . . ?
C48 N22 H22 128.1 . . ?
C46 N23 Er12 132.5(16) . . ?
C48 N23 Er12 122.6(16) . . ?
C48 N23 C46 104(2) . . ?
Er12 N24 H24A 108.1 . . ?
Er12 N24 H24B 108.1 . . ?
H24A N24 H24B 107.3 . . ?
C44 N24 Er12 116.9(19) . . ?
C44 N24 H24A 108.1 . . ?
C44 N24 H24B 108.1 . . ?
C53 N25 H25 125.2 . . ?
C53 N25 C54 110(3) . . ?
C54 N25 H25 125.2 . . ?
C52 N26 Er9 130.1(18) . . ?
C54 N26 Er9 123(2) . . ?
C54 N26 C52 105(2) . . ?
Er9 N27 H27A 108.2 . . ?
Er9 N27 H27B 108.2 . . ?
H27A N27 H27B 107.3 . . ?
C50 N27 Er9 116.6(15) . . ?
C50 N27 H27A 108.2 . . ?
C50 N27 H27B 108.2 . . ?
C59 N28 H28 125.9 . . ?
C60 N28 H28 125.9 . . ?
C60 N28 C59 108(3) . . ?
C58 N29 Er6 136.0(19) . . ?
C60 N29 Er6 123(2) . . ?
C60 N29 C58 100(2) . . ?
Er6 N30 H30A 109.1 . . ?
Er6 N30 H30B 109.1 . . ?
H30A N30 H30B 107.9 . . ?
C56 N30 Er6 112.4(14) . . ?
C56 N30 H30A 109.1 . . ?
C56 N30 H30B 109.1 . . ?
C65 N31 H31 127.6 . . ?
C66 N31 H31 127.6 . . ?
C66 N31 C65 105(3) . . ?
C64 N32 C66 101(3) . . ?
H33A N33 H33B 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C62 N33 H33A 109.5 . . ?
C62 N33 H33B 109.5 . . ?
C62 N33 H33C 109.5 . . ?
C71 N34 H34 126.2 . . ?
C72 N34 H34 126.2 . . ?
C72 N34 C71 108(2) . . ?
C72 N35 C70 108(3) . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C68 N36 H36A 109.5 . . ?
C68 N36 H36B 109.5 . . ?
C68 N36 H36C 109.5 . . ?
C77 N37 H37 127.3 . . ?
C78 N37 H37 127.3 . . ?
C78 N37 C77 105(3) . . ?
C78 N38 C76 106(3) . . ?
H39A N39 H39B 109.5 . . ?
H39A N39 H39C 109.5 . . ?
H39B N39 H39C 109.5 . . ?
C74 N39 H39A 109.5 . . ?
C74 N39 H39B 109.5 . . ?
C74 N39 H39C 109.5 . . ?
C83 N40 H40 126.4 . . ?
C84 N40 H40 126.4 . . ?
C84 N40 C83 107(2) . . ?
C84 N41 C82 103(3) . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
C80 N42 H42A 109.5 . . ?
C80 N42 H42B 109.5 . . ?
C80 N42 H42C 109.5 . . ?
O1 C1 C2 115.3(19) . . ?
O2 C1 O1 123.2(19) . . ?
O2 C1 C2 120(2) . . ?
N3 C2 C1 105.7(19) . . ?
N3 C2 H2 107.6 . . ?
N3 C2 C3 114(2) . . ?
C1 C2 H2 107.6 . . ?
C3 C2 C1 114(2) . . ?
C3 C2 H2 107.6 . . ?
C2 C3 H3C 108.8 . . ?
C2 C3 H3D 108.8 . . ?
C2 C3 C4 114(2) . . ?
H3C C3 H3D 107.7 . . ?
C4 C3 H3C 108.8 . . ?
C4 C3 H3D 108.8 . . ?
N2 C4 C3 126(3) . . ?
C5 C4 N2 108(3) . . ?
C5 C4 C3 126(3) . . ?
N1 C5 C4 107(3) . . ?
N1 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
N1 C6 H6 123.5 . . ?
N2 C6 N1 113(3) . . ?
N2 C6 H6 123.5 . . ?
O3 C7 C8 116.0(18) . . ?
O4 C7 O3 123.6(19) . . ?
O4 C7 C8 120(2) . . ?
N6 C8 C7 108.8(17) . . ?
N6 C8 H8 108.3 . . ?
N6 C8 C9 111.7(19) . . ?
C7 C8 H8 108.3 . . ?
C7 C8 C9 111.3(19) . . ?
C9 C8 H8 108.3 . . ?
C8 C9 H9C 108.8 . . ?
C8 C9 H9D 108.8 . . ?
H9C C9 H9D 107.7 . . ?
C10 C9 C8 114(2) . . ?
C10 C9 H9C 108.8 . . ?
C10 C9 H9D 108.8 . . ?
N5 C10 C9 126(3) . . ?
C11 C10 N5 107(3) . . ?
C11 C10 C9 127(3) . . ?
N4 C11 H11 124.8 . . ?
C10 C11 N4 110(3) . . ?
C10 C11 H11 124.8 . . ?
N4 C12 H12 125.9 . . ?
N5 C12 N4 108(3) . . ?
N5 C12 H12 125.9 . . ?
O5 C13 C14 117(2) . . ?
O6 C13 O5 124(2) . . ?
O6 C13 C14 119(2) . . ?
N9 C14 C13 107.6(19) . . ?
N9 C14 H14 109.0 . . ?
N9 C14 C15 114(2) . . ?
C13 C14 H14 109.0 . . ?
C15 C14 C13 108(2) . . ?
C15 C14 H14 109.0 . . ?
C14 C15 H15C 108.4 . . ?
C14 C15 H15D 108.4 . . ?
C14 C15 C16 116(2) . . ?
H15C C15 H15D 107.4 . . ?
C16 C15 H15C 108.4 . . ?
C16 C15 H15D 108.4 . . ?
N8 C16 C15 126(2) . . ?
C17 C16 N8 107(3) . . ?
C17 C16 C15 127(3) . . ?
N7 C17 C16 107(3) . . ?
N7 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
N7 C18 H18 123.8 . . ?
N8 C18 N7 112(2) . . ?
N8 C18 H18 123.8 . . ?
O7 C19 C20 117(2) . . ?
O8 C19 O7 124(3) . . ?
O8 C19 C20 119(2) . . ?
N12 C20 C19 106.5(19) . . ?
N12 C20 H20 112.0 . . ?
N12 C20 C21 109(2) . . ?
C19 C20 H20 112.0 . . ?
C19 C20 C21 104.8(19) . . ?
C21 C20 H20 112.0 . . ?
C20 C21 H21C 106.9 . . ?
C20 C21 H21D 106.9 . . ?
H21C C21 H21D 106.7 . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21C 106.9 . . ?
C22 C21 H21D 106.9 . . ?
N11 C22 C21 124(3) . . ?
C23 C22 N11 111(3) . . ?
C23 C22 C21 126(3) . . ?
N10 C23 H23 127.2 . . ?
C22 C23 N10 106(3) . . ?
C22 C23 H23 127.2 . . ?
N10 C24 N11 112(3) . . ?
N10 C24 H24 123.9 . . ?
N11 C24 H24 123.9 . . ?
O9 C25 C26 118(2) . . ?
O10 C25 O9 126(2) . . ?
O10 C25 C26 116(2) . . ?
N15 C26 H26 107.8 . . ?
N15 C26 C27 107(2) . . ?
C25 C26 N15 111(2) . . ?
C25 C26 H26 107.8 . . ?
C25 C26 C27 115(2) . . ?
C27 C26 H26 107.8 . . ?
C26 C27 H27C 108.8 . . ?
C26 C27 H27D 108.8 . . ?
H27C C27 H27D 107.7 . . ?
C28 C27 C26 114(2) . . ?
C28 C27 H27C 108.8 . . ?
C28 C27 H27D 108.8 . . ?
N14 C28 C27 125(3) . . ?
C29 C28 N14 107(2) . . ?
C29 C28 C27 128(3) . . ?
N13 C29 C28 107(2) . . ?
N13 C29 H29 126.3 . . ?
C28 C29 H29 126.3 . . ?
N13 C30 H30 124.3 . . ?
N14 C30 N13 111(3) . . ?
N14 C30 H30 124.3 . . ?
O11 C31 C32 114(2) . . ?
O12 C31 O11 127(2) . . ?
O12 C31 C32 119(2) . . ?
N18 C32 C31 113(2) . . ?
N18 C32 H32 108.8 . . ?
N18 C32 C33 106(2) . . ?
C31 C32 H32 108.8 . . ?
C31 C32 C33 111(2) . . ?
C33 C32 H32 108.8 . . ?
C32 C33 H33D 108.9 . . ?
C32 C33 H33E 108.9 . . ?
H33D C33 H33E 107.7 . . ?
C34 C33 C32 114(2) . . ?
C34 C33 H33D 108.9 . . ?
C34 C33 H33E 108.9 . . ?
N17 C34 C33 125(3) . . ?
C35 C34 N17 107(3) . . ?
C35 C34 C33 127(2) . . ?
N16 C35 H35 126.0 . . ?
C34 C35 N16 108(3) . . ?
C34 C35 H35 126.0 . . ?
N16 C36 H36 127.9 . . ?
N17 C36 N16 104(2) . . ?
N17 C36 H36 127.9 . . ?
O13 C37 O14 120(2) . . ?
O13 C37 C38 118(2) . . ?
O14 C37 C38 121(2) . . ?
N21 C38 H38 108.6 . . ?
C37 C38 N21 108(2) . . ?
C37 C38 H38 108.6 . . ?
C37 C38 C39 110(2) . . ?
C39 C38 N21 112(2) . . ?
C39 C38 H38 108.6 . . ?
C38 C39 H39D 108.7 . . ?
C38 C39 H39E 108.7 . . ?
C38 C39 C40 114(3) . . ?
H39D C39 H39E 107.6 . . ?
C40 C39 H39D 108.7 . . ?
C40 C39 H39E 108.7 . . ?
N20 C40 C39 124(3) . . ?
C41 C40 N20 111(3) . . ?
C41 C40 C39 124(3) . . ?
N19 C41 C40 104(3) . . ?
N19 C41 H41 128.0 . . ?
C40 C41 H41 128.0 . . ?
N19 C42 N20 111(3) . . ?
N19 C42 H42 124.4 . . ?
N20 C42 H42 124.4 . . ?
O15 C43 C44 115.7(19) . . ?
O16 C43 O15 124(2) . . ?
O16 C43 C44 120(2) . . ?
N24 C44 C43 109(2) . . ?
N24 C44 H44 109.9 . . ?
N24 C44 C45 109(2) . . ?
C43 C44 H44 109.9 . . ?
C43 C44 C45 109(3) . . ?
C45 C44 H44 109.9 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115(2) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
N23 C46 C45 124(2) . . ?
C47 C46 N23 108(2) . . ?
C47 C46 C45 127(2) . . ?
N22 C47 C46 110(2) . . ?
N22 C47 H47 125.0 . . ?
C46 C47 H47 125.0 . . ?
N22 C48 H48 123.4 . . ?
N23 C48 N22 113(2) . . ?
N23 C48 H48 123.4 . . ?
O17 C49 C50 113(2) . . ?
O18 C49 O17 126(3) . . ?
O18 C49 C50 121(3) . . ?
N27 C50 C49 110(2) . . ?
N27 C50 H50 109.2 . . ?
N27 C50 C51 111(2) . . ?
C49 C50 H50 109.2 . . ?
C49 C50 C51 109(2) . . ?
C51 C50 H50 109.2 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 113(2) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
N26 C52 C51 128(2) . . ?
N26 C52 C53 108(3) . . ?
C53 C52 C51 124(3) . . ?
N25 C53 C52 106(3) . . ?
N25 C53 H53 126.8 . . ?
C52 C53 H53 126.8 . . ?
N25 C54 N26 111(3) . . ?
N25 C54 H54 124.5 . . ?
N26 C54 H54 124.5 . . ?
O19 C55 C56 117(3) . . ?
O20 C55 O19 122(3) . . ?
O20 C55 C56 121(2) . . ?
N30 C56 H56 109.1 . . ?
N30 C56 C57 109(2) . . ?
C55 C56 N30 110(2) . . ?
C55 C56 H56 109.1 . . ?
C55 C56 C57 111(2) . . ?
C57 C56 H56 109.1 . . ?
C56 C57 H57A 107.9 . . ?
C56 C57 H57B 107.9 . . ?
H57A C57 H57B 107.2 . . ?
C58 C57 C56 118(2) . . ?
C58 C57 H57A 107.9 . . ?
C58 C57 H57B 107.9 . . ?
N29 C58 C57 120(3) . . ?
C59 C58 N29 114(3) . . ?
C59 C58 C57 125(3) . . ?
N28 C59 H59 127.4 . . ?
C58 C59 N28 105(3) . . ?
C58 C59 H59 127.4 . . ?
N28 C60 N29 112(3) . . ?
N28 C60 H60 124.1 . . ?
N29 C60 H60 124.1 . . ?
O21 C61 O22 131(4) . . ?
O21 C61 C62 110(3) . . ?
O22 C61 C62 117(3) . . ?
N33 C62 C61 112(3) . . ?
N33 C62 H62 110.8 . . ?
C61 C62 H62 110.8 . . ?
C63 C62 N33 97(3) . . ?
C63 C62 C61 115(4) . . ?
C63 C62 H62 110.8 . . ?
C62 C63 H63A 106.7 . . ?
C62 C63 H63B 106.7 . . ?
H63A C63 H63B 106.6 . . ?
C64 C63 C62 123(5) . . ?
C64 C63 H63A 106.7 . . ?
C64 C63 H63B 106.7 . . ?
N32 C64 C63 129(4) . . ?
N32 C64 C65 112(3) . . ?
C65 C64 C63 119(4) . . ?
N31 C65 H65 126.5 . . ?
C64 C65 N31 107(3) . . ?
C64 C65 H65 126.5 . . ?
N31 C66 N32 113(3) . . ?
N31 C66 H66 123.3 . . ?
N32 C66 H66 123.3 . . ?
O23 C67 C68 116(2) . . ?
O24 C67 O23 124(3) . . ?
O24 C67 C68 119(2) . . ?
N36 C68 C67 109(2) . . ?
N36 C68 H68 109.1 . . ?
N36 C68 C69 110(3) . . ?
C67 C68 H68 109.1 . . ?
C69 C68 C67 110(2) . . ?
C69 C68 H68 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 C68 112(3) . . ?
C70 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
N35 C70 C69 120(3) . . ?
C71 C70 N35 107(3) . . ?
C71 C70 C69 133(3) . . ?
N34 C71 H71 125.8 . . ?
C70 C71 N34 108(2) . . ?
C70 C71 H71 125.8 . . ?
N34 C72 N35 109(3) . . ?
N34 C72 H72 125.7 . . ?
N35 C72 H72 125.7 . . ?
O25 C73 C74 113(2) . . ?
O26 C73 O25 125(3) . . ?
O26 C73 C74 121(3) . . ?
N39 C74 C73 113(2) . . ?
N39 C74 H74 106.3 . . ?
N39 C74 C75 116(3) . . ?
C73 C74 H74 106.3 . . ?
C75 C74 C73 108(2) . . ?
C75 C74 H74 106.3 . . ?
C74 C75 H75A 109.0 . . ?
C74 C75 H75B 109.0 . . ?
C74 C75 C76 113(3) . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
N38 C76 C75 118(3) . . ?
C77 C76 N38 108(3) . . ?
C77 C76 C75 133(3) . . ?
N37 C77 H77 125.3 . . ?
C76 C77 N37 109(3) . . ?
C76 C77 H77 125.3 . . ?
N37 C78 N38 110(3) . . ?
N37 C78 H78 124.8 . . ?
N38 C78 H78 124.8 . . ?
O27 C79 C80 111(3) . . ?
O28 C79 O27 133(4) . . ?
O28 C79 C80 116(4) . . ?
N42 C80 C79 102(3) . . ?
N42 C80 H80 110.0 . . ?
C79 C80 H80 110.0 . . ?
C81 C80 N42 103(4) . . ?
C81 C80 C79 122(4) . . ?
C81 C80 H80 110.0 . . ?
C80 C81 H81A 107.4 . . ?
C80 C81 H81B 107.4 . . ?
C80 C81 C82 120(4) . . ?
H81A C81 H81B 106.9 . . ?
C82 C81 H81A 107.4 . . ?
C82 C81 H81B 107.4 . . ?
N41 C82 C81 125(3) . . ?
C83 C82 N41 110(3) . . ?
C83 C82 C81 123(3) . . ?
N40 C83 C82 106(3) . . ?
N40 C83 H83 126.8 . . ?
C82 C83 H83 126.8 . . ?
N40 C84 N41 111(3) . . ?
N40 C84 H84 124.4 . . ?
N41 C84 H84 124.4 . . ?
Er1 O1Q Er2 108.5(6) . . ?
Er1 O1Q Er4 106.0(7) . . ?
Er1 O1Q H1Q 114.6 . . ?
Er2 O1Q H1Q 114.6 . . ?
Er4 O1Q Er2 96.8(5) . . ?
Er4 O1Q H1Q 114.6 . . ?
Er1 O2Q Er3 98.6(6) . . ?
Er1 O2Q H2Q 113.3 . . ?
Er3 O2Q H2Q 113.3 . . ?
Er4 O2Q Er1 106.2(7) . . ?
Er4 O2Q Er3 111.0(6) . . ?
Er4 O2Q H2Q 113.3 . . ?
Er2 O3Q Er3 108.9(6) . . ?
Er2 O3Q Er4 96.4(5) . . ?
Er2 O3Q H3Q 114.2 . . ?
Er3 O3Q Er4 107.3(6) . . ?
Er3 O3Q H3Q 114.2 . . ?
Er4 O3Q H3Q 114.2 . . ?
Er1 O4Q Er2 107.0(6) . . ?
Er1 O4Q H4Q 113.0 . . ?
Er2 O4Q H4Q 113.0 . . ?
Er3 O4Q Er1 100.9(7) . . ?
Er3 O4Q Er2 109.0(7) . . ?
Er3 O4Q H4Q 113.0 . . ?
Er4 O5Q Er5 110.6(7) . . ?
Er4 O5Q Er7 108.9(7) . . ?
Er4 O5Q H5Q 112.6 . . ?
Er5 O5Q H5Q 112.6 . . ?
Er7 O5Q Er5 98.7(6) . . ?
Er7 O5Q H5Q 112.6 . . ?
Er4 O6Q H6Q 114.2 . . ?
Er6 O6Q Er4 98.1(6) . . ?
Er6 O6Q H6Q 114.2 . . ?
Er7 O6Q Er4 106.2(7) . . ?
Er7 O6Q Er6 108.6(7) . . ?
Er7 O6Q H6Q 114.2 . . ?
Er4 O7Q H7Q 112.4 . . ?
Er5 O7Q Er4 106.6(6) . . ?
Er5 O7Q H7Q 112.4 . . ?
Er6 O7Q Er4 98.4(6) . . ?
Er6 O7Q Er5 113.8(6) . . ?
Er6 O7Q H7Q 112.4 . . ?
Er5 O8Q Er6 109.0(5) . . ?
Er5 O8Q H8Q 114.0 . . ?
Er6 O8Q H8Q 114.0 . . ?
Er7 O8Q Er5 99.1(6) . . ?
Er7 O8Q Er6 105.3(6) . . ?
Er7 O8Q H8Q 114.0 . . ?
Er7 O9Q Er10 105.8(7) . . ?
Er7 O9Q H9Q 113.8 . . ?
Er8 O9Q Er7 109.4(6) . . ?
Er8 O9Q Er10 98.9(7) . . ?
Er8 O9Q H9Q 113.8 . . ?
Er10 O9Q H9Q 113.8 . . ?
Er7 O10Q H10Q 112.9 . . ?
Er9 O10Q Er7 98.4(5) . . ?
Er9 O10Q H10Q 112.9 . . ?
Er10 O10Q Er7 107.5(6) . . ?
Er10 O10Q Er9 111.4(7) . . ?
Er10 O10Q H10Q 112.9 . . ?
Er7 O11Q Er8 105.5(6) . . ?
Er7 O11Q Er9 97.7(6) . . ?
Er7 O11Q H11Q 114.1 . . ?
Er8 O11Q H11Q 114.1 . . ?
Er9 O11Q Er8 109.8(7) . . ?
Er9 O11Q H11Q 114.1 . . ?
Er8 O12Q Er10 96.9(6) . . ?
Er8 O12Q H12Q 113.4 . . ?
Er9 O12Q Er8 112.2(6) . . ?
Er9 O12Q Er10 106.3(7) . . ?
Er9 O12Q H12Q 113.4 . . ?
Er10 O12Q H12Q 113.4 . . ?
Er10 O13Q Er11 110.5(8) . . ?
Er10 O13Q Er13 104.6(7) . . ?
Er10 O13Q H13Q 114.2 . . ?
Er11 O13Q Er13 97.4(6) . . ?
Er11 O13Q H13Q 114.2 . . ?
Er13 O13Q H13Q 114.2 . . ?
Er10 O14Q Er12 96.5(9) . . ?
Er10 O14Q H14Q 115.4 . . ?
Er12 O14Q H14Q 115.4 . . ?
Er13 O14Q Er10 105.1(7) . . ?
Er13 O14Q Er12 107.1(7) . . ?
Er13 O14Q H14Q 115.4 . . ?
Er10 O15Q Er11 110.1(6) . . ?
Er10 O15Q H15Q 112.6 . . ?
Er11 O15Q H15Q 112.6 . . ?
Er12 O15Q Er10 98.3(5) . . ?
Er12 O15Q Er11 109.7(6) . . ?
Er12 O15Q H15Q 112.6 . . ?
Er11 O16Q Er12 111.5(6) . . ?
Er11 O16Q Er13 101.2(7) . . ?
Er11 O16Q H16Q 112.5 . . ?
Er12 O16Q Er13 106.2(5) . . ?
Er12 O16Q H16Q 112.5 . . ?
Er13 O16Q H16Q 112.5 . . ?
Er1 O17Q H17Q 113.0 . . ?
Er13 O17Q Er1 105.7(6) . . ?
Er13 O17Q H17Q 113.0 . . ?
Er14 O17Q Er1 99.7(6) . . ?
Er14 O17Q Er13 111.5(6) . . ?
Er14 O17Q H17Q 113.0 . . ?
Er1 O18Q Er13 107.4(6) . . ?
Er1 O18Q Er15 111.2(7) . . ?
Er1 O18Q H18Q 112.5 . . ?
Er13 O18Q H18Q 112.5 . . ?
Er15 O18Q Er13 100.0(7) . . ?
Er15 O18Q H18Q 112.5 . . ?
Er13 O19Q H19Q 113.3 . . ?
Er14 O19Q Er13 105.3(6) . . ?
Er14 O19Q H19Q 113.3 . . ?
Er15 O19Q Er13 97.3(6) . . ?
Er15 O19Q Er14 112.8(7) . . ?
Er15 O19Q H19Q 113.3 . . ?
Er1 O20Q H20Q 113.8 . . ?
Er14 O20Q Er1 98.2(5) . . ?
Er14 O20Q Er15 112.3(6) . . ?
Er14 O20Q H20Q 113.8 . . ?
Er15 O20Q Er1 103.7(6) . . ?
Er15 O20Q H20Q 113.8 . . ?
Er14 O1W H1WA 109.3 . . ?
Er14 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
Er15 O2W H2WA 111.2 . . ?
Er15 O2W H2WB 112.7 . . ?
H2WA O2W H2WB 101.8 . . ?
Er3 O3W H3WA 127.3 . . ?
Er3 O3W H3WB 128.1 . . ?
H3WA O3W H3WB 104.5 . . ?
Er6 O4W H4WA 110.4 . . ?
Er6 O4W H4WB 111.2 . . ?
H4WA O4W H4WB 102.7 . . ?
Er8 O5W H5WA 109.9 . . ?
Er8 O5W H5WB 109.8 . . ?
H5WA O5W H5WB 103.9 . . ?
Er11 O6W H6WA 127.5 . . ?
Er11 O6W H6WB 128.0 . . ?
H6WA O6W H6WB 104.5 . . ?
O33 Cl2 O35 111.7(16) . . ?
O33 Cl2 O36 110.5(13) . . ?
O34 Cl2 O33 115.4(16) . . ?
O34 Cl2 O35 105.9(17) . . ?
O34 Cl2 O36 109.3(14) . . ?
O35 Cl2 O36 103.2(14) . . ?
O29 Cl3 O32 110.4(13) . . ?
O30 Cl3 O29 107.3(17) . . ?
O30 Cl3 O32 104.7(13) . . ?
O31 Cl3 O29 111.7(14) . . ?
O31 Cl3 O30 112.4(15) . . ?
O31 Cl3 O32 110.1(12) . . ?
O37 Cl5 O38 117(2) . . ?
O37 Cl5 O39 102(2) . . ?
O37 Cl5 O40 118(2) . . ?
O39 Cl5 O38 98(2) . . ?
O40 Cl5 O38 112(2) . . ?
O40 Cl5 O39 108(3) . . ?
O41 Cl6 O42 108.7(17) . . ?
O41 Cl6 O43 115.7(19) . . ?
O41 Cl6 O44 109.6(15) . . ?
O43 Cl6 O42 105.0(18) . . ?
O44 Cl6 O42 109.7(19) . . ?
O44 Cl6 O43 108.0(19) . . ?
O45 Cl7 O46 108(2) . . ?
O45 Cl7 O47 122(2) . . ?
O45 Cl7 O48 101.7(18) . . ?
O46 Cl7 O48 109(2) . . ?
O47 Cl7 O46 106(2) . . ?
O47 Cl7 O48 110.2(19) . . ?
O49 Cl10 O50 111.1(17) . . ?
O49 Cl10 O52 106.1(17) . . ?
O50 Cl10 O52 107.1(16) . . ?
O51 Cl10 O49 113.0(16) . . ?
O51 Cl10 O50 107.8(16) . . ?
O51 Cl10 O52 111.6(17) . . ?
O53 Cl11 O54 112(2) . . ?
O53 Cl11 O55 107(2) . . ?
O54 Cl11 O55 107(2) . . ?
O56 Cl11 O53 109(2) . . ?
O56 Cl11 O54 111(2) . . ?
O56 Cl11 O55 110(2) . . ?
O57 Cl12 O58 108(2) . . ?
O57 Cl12 O59 114(2) . . ?
O57 Cl12 O60 111(2) . . ?
O58 Cl12 O60 108(2) . . ?
O59 Cl12 O58 108(2) . . ?
O59 Cl12 O60 107(2) . . ?
O61 Cl13 O62 110.3(16) . . ?
O61 Cl13 O64 110.2(16) . . ?
O63 Cl13 O61 111.6(15) . . ?
O63 Cl13 O62 106.9(15) . . ?
O63 Cl13 O64 110.5(17) . . ?
O64 Cl13 O62 107.3(15) . . ?
O65 Cl14 O67 107(2) . . ?
O65 Cl14 O68 110(2) . . ?
O66 Cl14 O65 116(2) . . ?
O66 Cl14 O67 110(2) . . ?
O66 Cl14 O68 109(2) . . ?
O68 Cl14 O67 104(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 O2 -56(3) . . . . ?
Er1 O1 C1 C2 139.9(17) . . . . ?
Er1 O11 C31 O12 -37(5) . . . . ?
Er1 O11 C31 C32 139(2) . . . . ?
Er2 O2 C1 O1 24(4) . . . . ?
Er2 O2 C1 C2 -173.0(15) . . . . ?
Er2 O3 C7 O4 168.6(18) . . . . ?
Er2 O3 C7 C8 -7(3) . . . . ?
Er2 O21 C61 O22 9(8) . . . . ?
Er2 O21 C61 C62 177(3) . . . . ?
Er2 N5 C10 C9 15(4) . . . . ?
Er2 N5 C10 C11 -169(2) . . . . ?
Er2 N5 C12 N4 168(2) . . . . ?
Er2 N6 C8 C7 39(2) . . . . ?
Er2 N6 C8 C9 -83.9(19) . . . . ?
Er3 O11 C31 O12 169(2) . . . . ?
Er3 O11 C31 C32 -15(3) . . . . ?
Er3 O20 C55 O19 13(4) . . . . ?
Er3 O20 C55 C56 -170.7(19) . . . . ?
Er3 O22 C61 O21 4(10) . . . . ?
Er3 O22 C61 C62 -164(3) . . . . ?
Er3 N17 C34 C33 11(4) . . . . ?
Er3 N17 C34 C35 -174.2(18) . . . . ?
Er3 N17 C36 N16 169.4(15) . . . . ?
Er3 N18 C32 C31 34(3) . . . . ?
Er3 N18 C32 C33 -87.8(19) . . . . ?
Er4 O3 C7 O4 -46(4) . . . . ?
Er4 O3 C7 C8 138.7(17) . . . . ?
Er4 O19 C55 O20 -35(4) . . . . ?
Er4 O19 C55 C56 149(2) . . . . ?
Er5 O4 C7 O3 13(4) . . . . ?
Er5 O4 C7 C8 -171.7(15) . . . . ?
Er5 O5 C13 O6 173.4(18) . . . . ?
Er5 O5 C13 C14 -3(3) . . . . ?
Er5 O23 C67 O24 -84(5) . . . . ?
Er5 O23 C67 C68 104(4) . . . . ?
Er5 N8 C16 C15 18(3) . . . . ?
Er5 N8 C16 C17 -166.7(16) . . . . ?
Er5 N8 C18 N7 164.9(16) . . . . ?
Er5 N9 C14 C13 37(2) . . . . ?
Er5 N9 C14 C15 -83(2) . . . . ?
Er6 O18 C49 O17 4(4) . . . . ?
Er6 O18 C49 C50 -172.7(16) . . . . ?
Er6 O19 C55 O20 165.9(19) . . . . ?
Er6 O19 C55 C56 -10(3) . . . . ?
Er6 N29 C58 C57 7(4) . . . . ?
Er6 N29 C58 C59 -177(2) . . . . ?
Er6 N29 C60 N28 176.2(19) . . . . ?
Er6 N30 C56 C55 37(3) . . . . ?
Er6 N30 C56 C57 -85(2) . . . . ?
Er7 O5 C13 O6 -48(3) . . . . ?
Er7 O5 C13 C14 136.4(18) . . . . ?
Er7 O17 C49 O18 -38(4) . . . . ?
Er7 O17 C49 C50 138.5(19) . . . . ?
Er8 O6 C13 O5 11(3) . . . . ?
Er8 O6 C13 C14 -173.0(15) . . . . ?
Er8 O7 C19 O8 169(2) . . . . ?
Er8 O7 C19 C20 -14(3) . . . . ?
Er8 N11 C22 C21 4(4) . . . . ?
Er8 N11 C22 C23 -177(2) . . . . ?
Er8 N11 C24 N10 176.1(19) . . . . ?
Er8 N12 C20 C19 35(2) . . . . ?
Er8 N12 C20 C21 -77(2) . . . . ?
Er9 O16 C43 O15 8(3) . . . . ?
Er9 O16 C43 C44 -169.1(19) . . . . ?
Er9 O17 C49 O18 177.4(18) . . . . ?
Er9 O17 C49 C50 -6(3) . . . . ?
Er9 O25 C73 O26 -84(5) . . . . ?
Er9 O25 C73 C74 108(4) . . . . ?
Er9 N26 C52 C51 20(4) . . . . ?
Er9 N26 C52 C53 -164.6(18) . . . . ?
Er9 N26 C54 N25 165.6(18) . . . . ?
Er9 N27 C50 C49 35(2) . . . . ?
Er9 N27 C50 C51 -85(2) . . . . ?
Er10 O7 C19 O8 -30(4) . . . . ?
Er10 O7 C19 C20 147.8(19) . . . . ?
Er10 O15 C43 O16 -44(3) . . . . ?
Er10 O15 C43 C44 133(2) . . . . ?
Er11 O8 C19 O7 9(4) . . . . ?
Er11 O8 C19 C20 -169.0(16) . . . . ?
Er11 O9 C25 O10 167(2) . . . . ?
Er11 O9 C25 C26 -5(3) . . . . ?
Er11 O27 C79 O28 19(8) . . . . ?
Er11 O27 C79 C80 -165(2) . . . . ?
Er11 N14 C28 C27 10(4) . . . . ?
Er11 N14 C28 C29 -171.2(18) . . . . ?
Er11 N14 C30 N13 167.7(17) . . . . ?
Er11 N15 C26 C25 39(2) . . . . ?
Er11 N15 C26 C27 -87.7(19) . . . . ?
Er12 O14 C37 O13 17(3) . . . . ?
Er12 O14 C37 C38 -169.8(18) . . . . ?
Er12 O15 C43 O16 172.2(17) . . . . ?
Er12 O15 C43 C44 -10(3) . . . . ?
Er12 O28 C79 O27 -5(7) . . . . ?
Er12 O28 C79 C80 179(2) . . . . ?
Er12 N23 C46 C45 12(4) . . . . ?
Er12 N23 C46 C47 -169.3(19) . . . . ?
Er12 N23 C48 N22 168.4(17) . . . . ?
Er12 N24 C44 C43 36(3) . . . . ?
Er12 N24 C44 C45 -83(2) . . . . ?
Er13 O9 C25 O10 -47(4) . . . . ?
Er13 O9 C25 C26 140(2) . . . . ?
Er13 O13 C37 O14 -52(3) . . . . ?
Er13 O13 C37 C38 134(2) . . . . ?
Er14 O1 C1 O2 168.6(18) . . . . ?
Er14 O1 C1 C2 4(3) . . . . ?
Er14 O10 C25 O9 19(4) . . . . ?
Er14 O10 C25 C26 -168.5(17) . . . . ?
Er14 N2 C4 C3 19(4) . . . . ?
Er14 N2 C4 C5 -165.6(19) . . . . ?
Er14 N2 C6 N1 171.2(18) . . . . ?
Er14 N3 C2 C1 45(2) . . . . ?
Er14 N3 C2 C3 -81(2) . . . . ?
Er15 O12 C31 O11 12(4) . . . . ?
Er15 O12 C31 C32 -164.2(17) . . . . ?
Er15 O13 C37 O14 172.5(16) . . . . ?
Er15 O13 C37 C38 -1(3) . . . . ?
Er15 N20 C40 C39 15(4) . . . . ?
Er15 N20 C40 C41 -163.8(17) . . . . ?
Er15 N20 C42 N19 168.0(17) . . . . ?
Er15 N21 C38 C37 38(2) . . . . ?
Er15 N21 C38 C39 -84(2) . . . . ?
O1 C1 C2 N3 -32(3) . . . . ?
O1 C1 C2 C3 94(3) . . . . ?
O2 C1 C2 N3 164(2) . . . . ?
O2 C1 C2 C3 -70(3) . . . . ?
O3 C7 C8 N6 -21(3) . . . . ?
O3 C7 C8 C9 102(2) . . . . ?
O4 C7 C8 N6 163(2) . . . . ?
O4 C7 C8 C9 -74(3) . . . . ?
O5 C13 C14 N9 -22(3) . . . . ?
O5 C13 C14 C15 101(3) . . . . ?
O6 C13 C14 N9 161(2) . . . . ?
O6 C13 C14 C15 -75(3) . . . . ?
O7 C19 C20 N12 -15(3) . . . . ?
O7 C19 C20 C21 101(3) . . . . ?
O8 C19 C20 N12 163(2) . . . . ?
O8 C19 C20 C21 -81(3) . . . . ?
O9 C25 C26 N15 -23(3) . . . . ?
O9 C25 C26 C27 99(3) . . . . ?
O10 C25 C26 N15 164(2) . . . . ?
O10 C25 C26 C27 -74(3) . . . . ?
O11 C31 C32 N18 -14(3) . . . . ?
O11 C31 C32 C33 106(3) . . . . ?
O12 C31 C32 N18 163(2) . . . . ?
O12 C31 C32 C33 -78(3) . . . . ?
O13 C37 C38 N21 -25(3) . . . . ?
O13 C37 C38 C39 98(3) . . . . ?
O14 C37 C38 N21 161(2) . . . . ?
O14 C37 C38 C39 -75(3) . . . . ?
O15 C43 C44 N24 -17(3) . . . . ?
O15 C43 C44 C45 102(2) . . . . ?
O16 C43 C44 N24 161(2) . . . . ?
O16 C43 C44 C45 -80(3) . . . . ?
O17 C49 C50 N27 -20(3) . . . . ?
O17 C49 C50 C51 101(3) . . . . ?
O18 C49 C50 N27 157(2) . . . . ?
O18 C49 C50 C51 -81(3) . . . . ?
O19 C55 C56 N30 -18(3) . . . . ?
O19 C55 C56 C57 102(3) . . . . ?
O20 C55 C56 N30 165(2) . . . . ?
O20 C55 C56 C57 -74(3) . . . . ?
O21 C61 C62 N33 1(6) . . . . ?
O21 C61 C62 C63 110(5) . . . . ?
O22 C61 C62 N33 171(4) . . . . ?
O22 C61 C62 C63 -80(6) . . . . ?
O23 C67 C68 N36 -10(4) . . . . ?
O23 C67 C68 C69 111(3) . . . . ?
O24 C67 C68 N36 178(3) . . . . ?
O24 C67 C68 C69 -61(4) . . . . ?
O25 C73 C74 N39 -10(4) . . . . ?
O25 C73 C74 C75 120(3) . . . . ?
O26 C73 C74 N39 -179(3) . . . . ?
O26 C73 C74 C75 -49(5) . . . . ?
O27 C79 C80 N42 172(3) . . . . ?
O27 C79 C80 C81 -75(6) . . . . ?
O28 C79 C80 N42 -11(5) . . . . ?
O28 C79 C80 C81 102(5) . . . . ?
N2 C4 C5 N1 -1(3) . . . . ?
N3 C2 C3 C4 67(3) . . . . ?
N5 C10 C11 N4 4(4) . . . . ?
N6 C8 C9 C10 69(3) . . . . ?
N8 C16 C17 N7 4(3) . . . . ?
N9 C14 C15 C16 61(3) . . . . ?
N11 C22 C23 N10 1(3) . . . . ?
N12 C20 C21 C22 59(3) . . . . ?
N14 C28 C29 N13 1(3) . . . . ?
N15 C26 C27 C28 76(3) . . . . ?
N17 C34 C35 N16 7(3) . . . . ?
N18 C32 C33 C34 76(3) . . . . ?
N20 C40 C41 N19 -1(3) . . . . ?
N21 C38 C39 C40 65(3) . . . . ?
N23 C46 C47 N22 2(3) . . . . ?
N24 C44 C45 C46 68(3) . . . . ?
N26 C52 C53 N25 1(3) . . . . ?
N27 C50 C51 C52 64(3) . . . . ?
N29 C58 C59 N28 1(4) . . . . ?
N30 C56 C57 C58 68(3) . . . . ?
N32 C64 C65 N31 8(7) . . . . ?
N33 C62 C63 C64 69(5) . . . . ?
N35 C70 C71 N34 2(5) . . . . ?
N36 C68 C69 C70 -64(4) . . . . ?
N38 C76 C77 N37 -3(5) . . . . ?
N39 C74 C75 C76 -54(5) . . . . ?
N41 C82 C83 N40 13(5) . . . . ?
N42 C80 C81 C82 69(5) . . . . ?
C1 C2 C3 C4 -55(3) . . . . ?
C2 C3 C4 N2 -33(4) . . . . ?
C2 C3 C4 C5 153(3) . . . . ?
C3 C4 C5 N1 174(2) . . . . ?
C4 N2 C6 N1 7(3) . . . . ?
C5 N1 C6 N2 -8(3) . . . . ?
C6 N1 C5 C4 5(3) . . . . ?
C6 N2 C4 C3 -179(3) . . . . ?
C6 N2 C4 C5 -3(3) . . . . ?
C7 C8 C9 C10 -53(3) . . . . ?
C8 C9 C10 N5 -32(4) . . . . ?
C8 C9 C10 C11 153(3) . . . . ?
C9 C10 C11 N4 -180(3) . . . . ?
C10 N5 C12 N4 1(4) . . . . ?
C11 N4 C12 N5 1(4) . . . . ?
C12 N4 C11 C10 -3(4) . . . . ?
C12 N5 C10 C9 -179(3) . . . . ?
C12 N5 C10 C11 -3(4) . . . . ?
C13 C14 C15 C16 -59(3) . . . . ?
C14 C15 C16 N8 -27(4) . . . . ?
C14 C15 C16 C17 159(2) . . . . ?
C15 C16 C17 N7 180(2) . . . . ?
C16 N8 C18 N7 -1(3) . . . . ?
C17 N7 C18 N8 4(3) . . . . ?
C18 N7 C17 C16 -5(3) . . . . ?
C18 N8 C16 C15 -178(2) . . . . ?
C18 N8 C16 C17 -2(3) . . . . ?
C19 C20 C21 C22 -55(3) . . . . ?
C20 C21 C22 N11 -21(4) . . . . ?
C20 C21 C22 C23 160(3) . . . . ?
C21 C22 C23 N10 180(3) . . . . ?
C22 N11 C24 N10 -1(3) . . . . ?
C23 N10 C24 N11 2(4) . . . . ?
C24 N10 C23 C22 -2(4) . . . . ?
C24 N11 C22 C21 -179(3) . . . . ?
C24 N11 C22 C23 0(3) . . . . ?
C25 C26 C27 C28 -47(3) . . . . ?
C26 C27 C28 N14 -36(4) . . . . ?
C26 C27 C28 C29 146(3) . . . . ?
C27 C28 C29 N13 180(3) . . . . ?
C28 N14 C30 N13 -8(3) . . . . ?
C29 N13 C30 N14 9(3) . . . . ?
C30 N13 C29 C28 -6(3) . . . . ?
C30 N14 C28 C27 -174(3) . . . . ?
C30 N14 C28 C29 4(3) . . . . ?
C31 C32 C33 C34 -47(3) . . . . ?
C32 C33 C34 N17 -35(4) . . . . ?
C32 C33 C34 C35 151(3) . . . . ?
C33 C34 C35 N16 -178(3) . . . . ?
C34 N17 C36 N16 -4(3) . . . . ?
C35 N16 C36 N17 9(3) . . . . ?
C36 N16 C35 C34 -10(3) . . . . ?
C36 N17 C34 C33 -176(2) . . . . ?
C36 N17 C34 C35 -1(3) . . . . ?
C37 C38 C39 C40 -56(3) . . . . ?
C38 C39 C40 N20 -28(4) . . . . ?
C38 C39 C40 C41 151(3) . . . . ?
C39 C40 C41 N19 -180(2) . . . . ?
C40 N20 C42 N19 3(3) . . . . ?
C41 N19 C42 N20 -4(3) . . . . ?
C42 N19 C41 C40 3(3) . . . . ?
C42 N20 C40 C39 178(3) . . . . ?
C42 N20 C40 C41 -1(3) . . . . ?
C43 C44 C45 C46 -51(3) . . . . ?
C44 C45 C46 N23 -31(4) . . . . ?
C44 C45 C46 C47 150(3) . . . . ?
C45 C46 C47 N22 -179(3) . . . . ?
C46 N23 C48 N22 -3(3) . . . . ?
C47 N22 C48 N23 4(3) . . . . ?
C48 N22 C47 C46 -3(3) . . . . ?
C48 N23 C46 C45 -178(3) . . . . ?
C48 N23 C46 C47 1(3) . . . . ?
C49 C50 C51 C52 -57(3) . . . . ?
C50 C51 C52 N26 -31(4) . . . . ?
C50 C51 C52 C53 154(3) . . . . ?
C51 C52 C53 N25 177(3) . . . . ?
C52 N26 C54 N25 1(3) . . . . ?
C53 N25 C54 N26 0(4) . . . . ?
C54 N25 C53 C52 -1(3) . . . . ?
C54 N26 C52 C51 -176(3) . . . . ?
C54 N26 C52 C53 -1(3) . . . . ?
C55 C56 C57 C58 -53(3) . . . . ?
C56 C57 C58 N29 -27(4) . . . . ?
C56 C57 C58 C59 159(3) . . . . ?
C57 C58 C59 N28 176(3) . . . . ?
C58 N29 C60 N28 -1(3) . . . . ?
C59 N28 C60 N29 2(4) . . . . ?
C60 N28 C59 C58 -2(4) . . . . ?
C60 N29 C58 C57 -175(3) . . . . ?
C60 N29 C58 C59 0(4) . . . . ?
C61 C62 C63 C64 -49(6) . . . . ?
C62 C63 C64 N32 77(8) . . . . ?
C62 C63 C64 C65 -92(6) . . . . ?
C63 C64 C65 N31 179(4) . . . . ?
C64 N32 C66 N31 11(6) . . . . ?
C65 N31 C66 N32 -7(6) . . . . ?
C66 N31 C65 C64 -1(6) . . . . ?
C66 N32 C64 C63 179(5) . . . . ?
C66 N32 C64 C65 -11(6) . . . . ?
C67 C68 C69 C70 176(3) . . . . ?
C68 C69 C70 N35 -65(5) . . . . ?
C68 C69 C70 C71 113(5) . . . . ?
C69 C70 C71 N34 -176(4) . . . . ?
C70 N35 C72 N34 0(6) . . . . ?
C71 N34 C72 N35 1(6) . . . . ?
C72 N34 C71 C70 -2(6) . . . . ?
C72 N35 C70 C69 177(4) . . . . ?
C72 N35 C70 C71 -1(5) . . . . ?
C73 C74 C75 C76 178(3) . . . . ?
C74 C75 C76 N38 -68(5) . . . . ?
C74 C75 C76 C77 111(6) . . . . ?
C75 C76 C77 N37 178(4) . . . . ?
C76 N38 C78 N37 3(5) . . . . ?
C77 N37 C78 N38 -5(5) . . . . ?
C78 N37 C77 C76 5(5) . . . . ?
C78 N38 C76 C75 179(4) . . . . ?
C78 N38 C76 C77 0(5) . . . . ?
C79 C80 C81 C82 -43(7) . . . . ?
C80 C81 C82 N41 68(6) . . . . ?
C80 C81 C82 C83 -98(6) . . . . ?
C81 C82 C83 N40 -179(3) . . . . ?
C82 N41 C84 N40 -2(5) . . . . ?
C83 N40 C84 N41 10(5) . . . . ?
C84 N40 C83 C82 -13(5) . . . . ?
C84 N41 C82 C81 -175(4) . . . . ?
C84 N41 C82 C83 -7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.901(17)
2 0.099(17)
# start Validation Reply Form
_vrf_PLAT910_ercl15              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gdcl15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015730'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H152 Cl Gd15 N42 O56, 6(Cl), 8(Cl O4), 5(O)'
_chemical_formula_sum            'C84 H152 Cl15 Gd15 N42 O93'
_chemical_formula_weight         6128.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   17.5188(10)
_cell_length_b                   18.4535(9)
_cell_length_c                   18.5247(9)
_cell_angle_alpha                66.794(2)
_cell_angle_beta                 78.846(2)
_cell_angle_gamma                88.209(2)
_cell_volume                     5393.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    4.813
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.7178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2909
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            181651
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                47757
_reflns_number_total             49411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2284
_refine_ls_number_reflns         49411
_refine_ls_number_restraints     1322
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      2.277
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+6.9614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.951(9)
 0.049(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17Q,H17A} of O17Q, {H18Q,H18A} of O18Q, {H19Q,H19A} of
  O19Q, {H20Q,H20A} of O20Q, All C(H,H) groups, All N(H) groups, All N(H,H)
  groups, All N(H,H,H) groups, All N(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H,H,H) groups, {H4WA,H4WB} of O4W, {H1WA,H1WB} of O1W, {H5WA,H5WB}
  of O5W, {H7WC,H7WD} of O7WB, {H6WC,H6WD} of O6WB, {H6WA,H6WB} of O6WA, {H2WA,
  H2WB} of O2W, {H3WA,H3WB} of O3W, {H7WA,H7WB} of O7WA
3. Restrained distances
 C2-C3 = C3-C4
 1.5 with sigma of 0.02
 C69-C70
 1.5 with sigma of 0.02
 N41-C82 = C83-C82 = N40-C83 = N40-C84 = N41-C84
 1.37 with sigma of 0.02
 Gd16-O7WB = Gd14-O7WA
 2.45 with sigma of 0.02
 C69-C68 = C70-C69
 1.5 with sigma of 0.02
 Gd16-O6WB = Gd14-O6WA
 2.46 with sigma of 0.02
 C71-C70 = N34-C71 = N34-C72 = N35-C72 = N35-C70
 1.37 with sigma of 0.02
 N31-C65 = N31-C66 = N32-C66 = N32-C64 = C64-C65
 1.37 with sigma of 0.02
 Cl4-O40 = Cl4-O37 = Cl4-O39 = Cl4-O38
 1.5 with sigma of 0.02
 N21-C56 = C56-C57 = C56-C55
 1.5 with sigma of 0.02
 C76-C75
 1.5 with sigma of 0.02
 C76-C77 = N37-C77 = N37-C78 = N38-C78 = N38-C76
 1.37 with sigma of 0.02
 N37-C77 = C76-C77
 1.27 with sigma of 0.02
 H1WB_$1-H4WA
 2.7 with sigma of 0.02
 C34-C33
 1.5 with sigma of 0.02
 O7WA-O8W
 2.5 with sigma of 0.04
 Cl9-N22_$2
 3.5 with sigma of 0.04
 N37-N38 = C78-C77
 2.2 with sigma of 0.04
 N38-C77 = C78-C76
 2.2 with sigma of 0.04
 O50-O52 = O49-O51
 2.45 with sigma of 0.04
 H9B-H2WA
 2.35 with sigma of 0.04
 O49-O52 = O51-O50
 2.5 with sigma of 0.04
 H1WB-H4WA_$2
 2.8 with sigma of 0.04
 Cl2-O32 \\sim Cl2-O30 \\sim Cl2-O31 \\sim Cl2-O29
 with sigma of 0.02
 O32-O31 \\sim O30-O29 \\sim O32-O29 \\sim O30-O31 \\sim O32-O30 \\sim O31-O29
 with sigma of 0.04
 Cl6-O42 \\sim Cl6-O44 \\sim Cl6-O41 \\sim Cl6-O43
 with sigma of 0.02
 O42-O41 \\sim O44-O43 \\sim O42-O43 \\sim O44-O41 \\sim O42-O44 \\sim O41-O43
 with sigma of 0.04
 Cl15-O58 \\sim Cl15-O57 \\sim Cl15-O60 \\sim Cl15-O59
 with sigma of 0.02
 O58-O60 \\sim O57-O59 \\sim O58-O59 \\sim O57-O60 \\sim O58-O57 \\sim O60-O59
 with sigma of 0.04
 Cl11-O49 \\sim Cl11-O51 \\sim Cl11-O52 \\sim Cl11-O50
 with sigma of 0.02
 O49-O52 \\sim O51-O50 \\sim O49-O50 \\sim O51-O52 \\sim O49-O51 \\sim O52-O50
 with sigma of 0.04
 Cl10-O47 \\sim Cl10-O48 \\sim Cl10-O45 \\sim Cl10-O46
 with sigma of 0.02
 O47-O45 \\sim O48-O46 \\sim O47-O46 \\sim O48-O45 \\sim O47-O48 \\sim O45-O46
 with sigma of 0.04
 Cl4-O38 \\sim Cl4-O40 \\sim Cl4-O37 \\sim Cl4-O39
 with sigma of 0.02
 O38-O37 \\sim O40-O39 \\sim O38-O39 \\sim O40-O37 \\sim O38-O40 \\sim O37-O39
 with sigma of 0.04
 Cl3-O36 \\sim Cl3-O34 \\sim Cl3-O33 \\sim Cl3-O35
 with sigma of 0.02
 O36-O33 \\sim O34-O35 \\sim O36-O35 \\sim O34-O33 \\sim O36-O34 \\sim O33-O35
 with sigma of 0.04
 Cl13-O54 \\sim Cl13-O56 \\sim Cl13-O55 \\sim Cl13-O53
 with sigma of 0.02
 O54-O55 \\sim O56-O53 \\sim O54-O53 \\sim O56-O55 \\sim O54-O56 \\sim O55-O53
 with sigma of 0.04
4. Restrained planarity
 N38, C78, N37, C77, C76
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
O24 \\sim O23 \\sim C67 \\sim C68 \\sim N36 \\sim C69 \\sim C70 \\sim C71 \\sim
N34 \\sim C72 \\sim N35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C82 \\sim C83 \\sim N40 \\sim C84 \\sim N41: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O7WB \\sim Gd16: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
O7WA \\sim Gd14: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O6WB \\sim Gd16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O6WA \\sim Gd14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Cl2 \\sim O32 \\sim O30 \\sim O31 \\sim O29: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O42 \\sim O44 \\sim O41 \\sim O43: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl15 \\sim O58 \\sim O57 \\sim O60 \\sim O59: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl11 \\sim O49 \\sim O51 \\sim O52 \\sim O50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C70 \\sim C71 \\sim N34 \\sim C72 \\sim N35: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C64 \\sim C65 \\sim N31 \\sim C66 \\sim N32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl14: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
Cl10 \\sim O47 \\sim O48 \\sim O45 \\sim O46: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl4 \\sim O38 \\sim O40 \\sim O37 \\sim O39: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O36 \\sim O34 \\sim O33 \\sim O35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl13 \\sim O54 \\sim O56 \\sim O55 \\sim O53: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C76 \\sim C77 \\sim N37 \\sim C78 \\sim N38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N25 \\sim C41 \\sim C40 \\sim N26 \\sim C42: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C33 \\sim C34 \\sim N23 \\sim C36 \\sim N22 \\sim C35: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O8W \\sim Gd15: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O3W \\sim Gd6: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(C59) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(C69) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq, Uanis(N27) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(O6WA) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(O7WA) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O52) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O51)
\\sim Ueq, Uanis(O50) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O58) \\sim Ueq, Uanis(Cl15) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O60)
\\sim Ueq, Uanis(O59) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O48) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(O45)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O37) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O40)
\\sim Ueq, Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O35) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl11) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(O15W) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(O54) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(O55)
\\sim Ueq, Uanis(O53) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C30) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl8B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(N38) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(N37)
\\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O40)
\\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(N39) \\sim Ueq,
Uanis(O8W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O30) \\sim Ueq, Uanis(Cl11) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl8B) = Uanis(Cl8A)
6. Rigid body (RIGU) restrains
 Cl2, O32, O30, O31, O29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O42, O44, O41, O43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl15, O58, O57, O60, O59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O49, O51, O52, O50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O47, O48, O45, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O38, O40, O37, O39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O36, O34, O33, O35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, O54, O56, O55, O53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(H17A)=Sof(H19A)=Sof(H3BC)=Sof(H3BD)=Sof(H20A)=Sof(Gd16)=1-FVAR(1)
 Sof(Gd14)=Sof(H17Q)=Sof(H19Q)=Sof(H3AA)=Sof(H3AB)=Sof(H20Q)=FVAR(1)
 Sof(H18A)=Sof(H27C)=Sof(H27D)=Sof(H8WC)=Sof(H8WD)=Sof(Gd17)=1-FVAR(2)
 Sof(Gd15)=Sof(H18Q)=Sof(H27A)=Sof(H27B)=Sof(H8WA)=Sof(H8WB)=FVAR(2)
 Sof(Cl8A)=1-FVAR(3)
 Sof(Cl8B)=FVAR(3)
 Fixed Sof: O6WA(0.5) H6WA(0.5) H6WB(0.5) O7WA(0.5) H7WA(0.5) H7WB(0.5)
 O6WB(0.5) H6WC(0.5) H6WD(0.5) O7WB(0.5) H7WC(0.5) H7WD(0.5)
8.a Riding coordinates:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB), O6WA(H6WA,
 H6WB), O3W(H3WA,H3WB), O8W(H8WA,H8WB), O8W(H8WC,H8WD), O7WA(H7WA,H7WB),
 O6WB(H6WC,H6WD), O7WB(H7WC,H7WD)
8.b Ternary CH refined with riding coordinates:
 O11Q(H11Q), O8Q(H8Q), O10Q(H10Q), O7Q(H7Q), O14Q(H14Q), O12Q(H12Q), O2Q(H2Q),
 O9Q(H9Q), O5Q(H5Q), O6Q(H6Q), O13Q(H13Q), O1Q(H1Q), O15Q(H15Q), O4Q(H4Q),
 O3Q(H3Q), O17Q(H17Q), O17Q(H17A), O16Q(H16Q), O18Q(H18Q), O18Q(H18A),
 O19Q(H19Q), O19Q(H19A), C50(H50), C14(H14), C44(H44), C8(H8), C2(H2), C38(H38),
  C32(H32), C56(H56), C20(H20), C26(H26), O20Q(H20Q), O20Q(H20A), C68(H68),
 C80(H80), C62(H62), C74(H74)
8.c Secondary CH2 refined with riding coordinates:
 N18(H18B,H18C), C51(H51A,H51B), N12(H12A,H12B), N30(H30A,H30B), N6(H6A,H6B),
 N9(H9A,H9B), N21(H21A,H21B), N24(H24A,H24B), C45(H45A,H45B), N15(H15A,H15B),
 N27(H27A,H27B), N27(H27C,H27D), C39(H39A,H39B), N3(H3AA,H3AB), N3(H3BC,H3BD),
 C15(H15C,H15D), C21(H21C,H21D), C9(H9C,H9D), C57(H57A,H57B), C33(H33A,H33B),
 C27(H27E,H27F), C3(H3A,H3B), C69(H69A,H69B), C81(H81A,H81B), C63(H63A,H63B),
 C75(H75A,H75B)
8.d Aromatic/amide H refined with riding coordinates:
 C54(H54), N16(H16), C53(H53), C48(H48), C47(H47), N28(H28), C18(H18), N7(H7),
 C11(H11), C12(H12), C60(H60), C41(H41), N25(H25), C24(H24), N13(H13), C29(H29),
  N10(H10), C30(H30), N19(H19), C17(H17), N1(H1), C59(H59), N4(H4), C6(H6),
 C35(H35), N22(H22), C23(H23), C5(H5), C36(H36), C42(H42), C72(H72), N34(H34),
 C71(H71), N40(H40), C84(H84), C83(H83), N31(H31), C66(H66), C65(H65), C78(H78),
  C77(H77), N37(H37)
8.e Idealised Me refined as rotating group:
 N36(H36A,H36B,H36C), N42(H42A,H42B,H42C), N33(H33C,H33D,H33E), N39(H39C,H39D,
 H39E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd7 Gd 0.42705(3) 0.48332(2) -0.57104(2) 0.03011(8) Uani 1 1 d . . . . .
Gd10 Gd 0.50825(3) 0.68424(2) -0.60553(3) 0.03107(8) Uani 1 1 d . . . . .
Gd4 Gd 0.34988(3) 0.49941(2) -0.75336(2) 0.03325(8) Uani 1 1 d . . . . .
Gd9 Gd 0.40628(3) 0.53274(2) -0.39311(2) 0.03314(8) Uani 1 1 d . . . . .
Gd5 Gd 0.44832(3) 0.31155(2) -0.62769(3) 0.03604(9) Uani 1 1 d . . . . .
Gd1 Gd 0.38516(3) 0.71274(2) -0.90340(3) 0.03836(9) Uani 1 1 d . . . . .
Gd13 Gd 0.48185(3) 0.82892(2) -0.81153(3) 0.03801(9) Uani 1 1 d . . . . .
Gd12 Gd 0.46638(3) 0.88801(2) -0.62658(3) 0.03909(9) Uani 1 1 d . . . . .
Gd6 Gd 0.23920(3) 0.37012(3) -0.55666(3) 0.04005(9) Uani 1 1 d . U . . .
Gd2 Gd 0.39785(3) 0.53163(3) -0.96715(3) 0.04069(10) Uani 1 1 d . . . . .
Gd8 Gd 0.61446(3) 0.51300(3) -0.50478(3) 0.04156(10) Uani 1 1 d . . . . .
Gd3 Gd 0.20483(3) 0.61067(3) -0.88581(3) 0.04536(10) Uani 1 1 d . . . . .
Gd11 Gd 0.66003(3) 0.84966(3) -0.74885(3) 0.04834(11) Uani 1 1 d . . . . .
Gd14 Gd 0.5220(3) 0.8770(3) -1.0412(3) 0.0438(7) Uani 0.47(4) 1 d D U P A 1
Gd15 Gd 0.3319(3) 0.92445(15) -0.9233(4) 0.0480(8) Uani 0.750(19) 1 d . U P A 1
Cl1 Cl 0.42988(13) 0.64010(11) -0.72725(11) 0.0354(4) Uani 1 1 d . . . . .
Cl5 Cl 0.4247(3) 0.27635(17) -0.36514(15) 0.0761(10) Uani 1 1 d . . . . .
Cl7 Cl 0.3221(5) 0.8120(5) -1.1365(4) 0.140(2) Uani 1 1 d . . . . .
O5 O 0.5264(4) 0.3810(3) -0.5664(4) 0.0394(13) Uani 1 1 d . . . . .
O11Q O 0.4824(4) 0.4576(4) -0.4571(4) 0.0363(12) Uani 1 1 d . . . . .
H11Q H 0.479646 0.400075 -0.421876 0.044 Uiso 1 1 calc R U . . .
O17 O 0.3274(3) 0.4552(3) -0.4452(3) 0.0332(11) Uani 1 1 d . . . . .
O8Q O 0.3710(4) 0.3547(3) -0.5338(3) 0.0354(12) Uani 1 1 d . . . . .
H8Q H 0.373138 0.319288 -0.477212 0.042 Uiso 1 1 calc R U . . .
O19 O 0.2086(4) 0.4603(4) -0.6921(4) 0.0419(13) Uani 1 1 d . . . . .
O15 O 0.4424(4) 0.7489(3) -0.5206(4) 0.0390(13) Uani 1 1 d . . . . .
O10Q O 0.4008(3) 0.5944(3) -0.5344(3) 0.0291(10) Uani 1 1 d . . . . .
H10Q H 0.349646 0.617546 -0.544598 0.035 Uiso 1 1 calc R U . . .
O7Q O 0.3281(4) 0.3599(4) -0.6670(4) 0.0387(13) Uani 1 1 d . . . . .
H7Q H 0.305440 0.328709 -0.692105 0.046 Uiso 1 1 calc R U . . .
O3 O 0.4183(4) 0.4285(4) -0.8333(4) 0.0408(13) Uani 1 1 d . . . . .
O14Q O 0.4299(3) 0.7884(3) -0.6715(4) 0.0344(11) Uani 1 1 d . . . . .
H14Q H 0.372828 0.773588 -0.656318 0.041 Uiso 1 1 calc R U . . .
O12Q O 0.5293(4) 0.6020(4) -0.4710(4) 0.0368(12) Uani 1 1 d . . . . .
H12Q H 0.552719 0.632024 -0.445314 0.044 Uiso 1 1 calc R U . . .
O2Q O 0.2869(4) 0.6201(3) -0.8029(3) 0.0373(12) Uani 1 1 d . . . . .
H2Q H 0.260693 0.638190 -0.760427 0.045 Uiso 1 1 calc R U . . .
O7 O 0.6506(4) 0.6542(4) -0.5984(5) 0.0461(15) Uani 1 1 d . . . . .
O9Q O 0.5456(3) 0.5597(3) -0.6107(4) 0.0357(12) Uani 1 1 d . . . . .
H9Q H 0.577040 0.564024 -0.663584 0.043 Uiso 1 1 calc R U . . .
O5Q O 0.4557(4) 0.4544(3) -0.6896(3) 0.0345(12) Uani 1 1 d . . . . .
H5Q H 0.507348 0.477321 -0.724710 0.041 Uiso 1 1 calc R U . . .
O6Q O 0.3093(4) 0.4943(3) -0.6194(3) 0.0339(11) Uani 1 1 d . . . . .
H6Q H 0.277986 0.539563 -0.616133 0.041 Uiso 1 1 calc R U . . .
O18 O 0.2349(4) 0.3660(4) -0.4223(4) 0.0415(13) Uani 1 1 d . . . . .
O4 O 0.4527(5) 0.3090(4) -0.7585(4) 0.0523(17) Uani 1 1 d . . . . .
O13Q O 0.5749(4) 0.7486(3) -0.7408(4) 0.0374(12) Uani 1 1 d . . . . .
H13Q H 0.600386 0.711867 -0.764926 0.045 Uiso 1 1 calc R U . . .
O1 O 0.4815(5) 0.7368(4) -1.0249(4) 0.0507(17) Uani 1 1 d . . . . .
O1Q O 0.4328(4) 0.5835(3) -0.8755(3) 0.0349(12) Uani 1 1 d . . . . .
H1Q H 0.489463 0.580565 -0.873206 0.042 Uiso 1 1 calc R U . . .
O15Q O 0.5740(4) 0.8029(4) -0.6225(4) 0.0421(13) Uani 1 1 d . . . . .
H15Q H 0.601053 0.795739 -0.577497 0.051 Uiso 1 1 calc R U . . .
O13 O 0.3850(5) 0.9268(4) -0.8107(4) 0.0495(16) Uani 1 1 d . . . . .
O4Q O 0.2886(4) 0.5026(4) -0.8582(4) 0.0393(13) Uani 1 1 d . . . . .
H4Q H 0.260408 0.451367 -0.845352 0.047 Uiso 1 1 calc R U . . .
O16 O 0.3989(4) 0.6660(4) -0.3948(4) 0.0467(15) Uani 1 1 d . . . . .
O3Q O 0.3270(4) 0.6485(4) -0.9736(4) 0.0463(15) Uani 1 1 d . . . . .
H3Q H 0.323281 0.684794 -1.029445 0.056 Uiso 1 1 calc R U . . .
O11 O 0.2455(5) 0.7485(4) -0.9160(5) 0.0517(16) Uani 1 1 d . . . . .
O17Q O 0.5075(4) 0.7691(4) -0.9044(4) 0.0446(14) Uani 1 1 d . . . . .
H17Q H 0.550880 0.732035 -0.896937 0.054 Uiso 0.47(4) 1 calc R U P A 1
H17A H 0.547708 0.728805 -0.891589 0.054 Uiso 0.53(4) 1 calc R U P A 2
O14 O 0.3881(5) 0.9763(4) -0.7190(5) 0.0569(19) Uani 1 1 d . . . . .
O6 O 0.6208(4) 0.3814(4) -0.5034(4) 0.0487(16) Uani 1 1 d . . . . .
O16Q O 0.5396(4) 0.9125(4) -0.7591(4) 0.0463(15) Uani 1 1 d . . . . .
H16Q H 0.545433 0.969619 -0.795896 0.056 Uiso 1 1 calc R U . . .
O18Q O 0.3594(4) 0.7983(4) -0.8361(4) 0.0434(14) Uani 1 1 d . . . . .
H18Q H 0.318652 0.775831 -0.786098 0.052 Uiso 0.750(19) 1 calc R U P A 1
H18A H 0.314712 0.781826 -0.789397 0.052 Uiso 0.250(19) 1 calc R U P A 2
O2 O 0.4785(5) 0.6445(5) -1.0740(4) 0.0568(18) Uani 1 1 d . . . . .
O9 O 0.6191(5) 0.8726(4) -0.8766(4) 0.0548(18) Uani 1 1 d . . . . .
O1W O 0.4308(5) 0.5227(5) -1.0991(4) 0.0574(18) Uani 1 1 d . . . . .
H1WA H 0.457582 0.564967 -1.134120 0.086 Uiso 1 1 d R U . . .
H1WB H 0.388092 0.523127 -1.116731 0.086 Uiso 1 1 d DR U . . .
N17 N 0.2605(5) 0.5565(5) -0.3595(5) 0.0452(17) Uani 1 1 d . . . . .
O24 O 0.2435(5) 0.2328(4) -0.4942(6) 0.067(2) Uani 1 1 d . U . . .
O5W O 0.4385(6) 1.0181(4) -0.6143(6) 0.064(2) Uani 1 1 d . . . . .
H5WA H 0.456817 1.019105 -0.574255 0.096 Uiso 1 1 d R U . . .
H5WB H 0.388437 1.021285 -0.600995 0.096 Uiso 1 1 d R U . . .
O25 O 0.6119(5) 0.4446(5) -0.3689(5) 0.0582(19) Uani 1 1 d . . . . .
O21 O 0.2861(5) 0.5155(6) -1.0215(5) 0.061(2) Uani 1 1 d . . . . .
O19Q O 0.4746(5) 0.9249(4) -0.9433(5) 0.0535(17) Uani 1 1 d . . . . .
H19Q H 0.498913 0.977625 -0.955078 0.064 Uiso 0.47(4) 1 calc R U P A 1
H19A H 0.500113 0.976944 -0.954587 0.064 Uiso 0.53(4) 1 calc R U P A 2
N29 N 0.3260(5) 0.8717(5) -0.5471(5) 0.0461(17) Uani 1 1 d . . . . .
O20 O 0.1262(5) 0.4987(6) -0.7772(5) 0.061(2) Uani 1 1 d . . . . .
O28 O 0.5831(5) 0.9650(6) -0.6318(7) 0.077(3) Uani 1 1 d . . . . .
O22 O 0.1717(5) 0.5476(5) -0.9644(5) 0.0580(19) Uani 1 1 d . . . . .
O27 O 0.6947(5) 0.9345(5) -0.6950(6) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.7338(4) 0.7586(5) -0.6514(6) 0.0578(19) Uani 1 1 d . . . . .
N18 N 0.3414(5) 0.4030(5) -0.2929(4) 0.0454(18) Uani 1 1 d . . . . .
H18B H 0.376477 0.364978 -0.289438 0.055 Uiso 1 1 calc R U . . .
H18C H 0.329529 0.405976 -0.244084 0.055 Uiso 1 1 calc R U . . .
C49 C 0.2767(5) 0.4002(5) -0.3996(5) 0.0359(17) Uani 1 1 d . . . . .
C50 C 0.2696(6) 0.3774(5) -0.3092(5) 0.043(2) Uani 1 1 d . . . . .
H50 H 0.261620 0.318712 -0.280788 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2325(6) 0.6260(6) -0.3899(7) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.263469 0.673900 -0.416442 0.057 Uiso 1 1 calc R U . . .
N16 N 0.1548(6) 0.6215(6) -0.3791(8) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.124668 0.661117 -0.396984 0.083 Uiso 1 1 calc R U . . .
C51 C 0.1986(6) 0.4160(6) -0.2805(6) 0.048(2) Uani 1 1 d . . . . .
H51A H 0.151480 0.390248 -0.283807 0.058 Uiso 1 1 calc R U . . .
H51B H 0.196418 0.404753 -0.223240 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1947(6) 0.5035(6) -0.3241(6) 0.048(2) Uani 1 1 d . . . . .
C53 C 0.1304(7) 0.5429(8) -0.3344(8) 0.064(3) Uani 1 1 d . . . . .
H53 H 0.078212 0.521725 -0.315157 0.077 Uiso 1 1 calc R U . . .
O26 O 0.4942(5) 0.4539(7) -0.3010(5) 0.068(2) Uani 1 1 d . . . . .
N5 N 0.5359(6) 0.4808(6) -0.9826(5) 0.054(2) Uani 1 1 d . . . . .
C43 C 0.4219(5) 0.7335(5) -0.4466(6) 0.0384(17) Uani 1 1 d . . . . .
C13 C 0.5768(6) 0.3473(5) -0.5263(5) 0.0403(19) Uani 1 1 d . . . . .
N12 N 0.7135(6) 0.5857(7) -0.4692(7) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.687800 0.607182 -0.435388 0.076 Uiso 1 1 calc R U . . .
H12B H 0.746169 0.550258 -0.442774 0.076 Uiso 1 1 calc R U . . .
O12 O 0.2246(7) 0.8779(5) -0.9627(7) 0.081(3) Uani 1 1 d . . . . .
N30 N 0.4748(5) 0.8670(5) -0.4840(6) 0.0480(19) Uani 1 1 d . . . . .
H30A H 0.525073 0.858042 -0.478127 0.058 Uiso 1 1 calc R U . . .
H30B H 0.462233 0.912315 -0.476981 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5818(7) 0.2588(5) -0.5039(6) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.590809 0.232470 -0.447821 0.057 Uiso 1 1 calc R U . . .
N6 N 0.3821(7) 0.3853(5) -0.9422(5) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.331479 0.368476 -0.919493 0.072 Uiso 1 1 calc R U . . .
H6B H 0.392777 0.380607 -0.990169 0.072 Uiso 1 1 calc R U . . .
N20 N 0.1203(6) 0.4435(9) -0.5330(7) 0.074(3) Uani 1 1 d . . . . .
N9 N 0.5109(6) 0.2263(5) -0.5102(5) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.475572 0.216353 -0.464044 0.059 Uiso 1 1 calc R U . . .
H9B H 0.521111 0.179130 -0.514134 0.059 Uiso 1 1 calc DR U . . .
N21 N 0.1388(6) 0.3168(7) -0.6077(6) 0.065(3) Uani 1 1 d D . . . .
H21A H 0.163630 0.289795 -0.636514 0.078 Uiso 1 1 calc R U . . .
H21B H 0.105292 0.281986 -0.564946 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2945(7) 0.8438(6) -0.4626(6) 0.049(2) Uani 1 1 d . . . . .
C48 C 0.2631(6) 0.8787(6) -0.5800(8) 0.052(2) Uani 1 1 d . . . . .
H48 H 0.265100 0.897267 -0.636038 0.062 Uiso 1 1 calc R U . . .
N23 N 0.0931(7) 0.6743(9) -0.8271(10) 0.081(3) Uani 1 1 d . U . . .
C7 C 0.4328(6) 0.3591(5) -0.8217(5) 0.0413(19) Uani 1 1 d . . . . .
N24 N 0.1600(6) 0.7183(7) -1.0050(7) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.196226 0.726329 -1.050161 0.076 Uiso 1 1 calc R U . . .
H24B H 0.114613 0.700999 -1.011305 0.076 Uiso 1 1 calc R U . . .
C45 C 0.3414(7) 0.8273(7) -0.4006(7) 0.053(2) Uani 1 1 d . . . . .
H45A H 0.313190 0.785691 -0.350491 0.063 Uiso 1 1 calc R U . . .
H45B H 0.345453 0.875538 -0.390176 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7106(5) 0.6909(7) -0.6011(7) 0.048(2) Uani 1 1 d . . . . .
N11 N 0.7448(7) 0.5132(8) -0.5932(8) 0.075(3) Uani 1 1 d . . . . .
C47 C 0.2172(7) 0.8345(7) -0.4522(8) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.181566 0.815542 -0.402294 0.069 Uiso 1 1 calc R U . . .
O4W O 0.3864(8) 0.5403(6) -0.2623(5) 0.088(4) Uani 1 1 d . U . . .
H4WA H 0.374391 0.503808 -0.220234 0.132 Uiso 1 1 d DR U . . .
H4WB H 0.390261 0.582318 -0.252624 0.132 Uiso 1 1 d R U . . .
N8 N 0.5935(6) 0.3183(6) -0.6866(5) 0.056(2) Uani 1 1 d . . . . .
C55 C 0.1461(6) 0.4533(7) -0.7148(6) 0.050(2) Uani 1 1 d D . . . .
C10 C 0.5647(9) 0.4056(7) -0.9635(6) 0.064(3) Uani 1 1 d . . . . .
N28 N 0.1985(6) 0.8572(7) -0.5262(9) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.151279 0.857254 -0.535937 0.087 Uiso 1 1 calc R U . . .
N15 N 0.7149(8) 0.9770(6) -0.8663(7) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.681793 1.016133 -0.866931 0.085 Uiso 1 1 calc R U . . .
H15B H 0.761389 0.991004 -0.859365 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6215(7) 0.3530(8) -0.7631(7) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.590921 0.371903 -0.803343 0.072 Uiso 1 1 calc R U . . .
C1 C 0.4923(8) 0.7131(7) -1.0807(6) 0.058(3) Uani 1 1 d . . . . .
N2 N 0.6444(8) 0.7915(8) -1.0647(7) 0.078(3) Uani 1 1 d . . . . .
N26 N 0.2163(8) 0.9284(7) -0.8264(8) 0.076(3) Uani 1 1 d . U . . .
C37 C 0.3723(7) 0.9801(5) -0.7834(7) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.4239(6) 0.8008(6) -0.4199(6) 0.047(2) Uani 1 1 d . . . . .
H44 H 0.446601 0.782338 -0.370404 0.056 Uiso 1 1 calc R U . . .
N7 N 0.6984(8) 0.3583(8) -0.7770(7) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.728724 0.383545 -0.824001 0.090 Uiso 1 1 calc R U . . .
N27 N 0.3427(11) 1.0577(7) -0.9167(9) 0.094(4) Uani 1 1 d . U . . .
H27A H 0.389085 1.082309 -0.947060 0.112 Uiso 0.750(19) 1 calc R U P A 1
H27B H 0.304165 1.087673 -0.938318 0.112 Uiso 0.750(19) 1 calc R U P A 1
H27C H 0.384766 1.090382 -0.947739 0.112 Uiso 0.250(19) 1 calc R U P A 2
H27D H 0.299991 1.082314 -0.934288 0.112 Uiso 0.250(19) 1 calc R U P A 2
C58 C 0.0524(8) 0.4532(12) -0.5648(9) 0.084(4) Uani 1 1 d . U . . .
N14 N 0.7741(7) 0.8130(8) -0.8317(8) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.6565(8) 0.9214(7) -0.9451(7) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.6413(9) 0.4119(9) -0.9778(8) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.675195 0.369565 -0.971602 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5991(7) 0.5285(9) -1.0063(8) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.598672 0.584255 -1.023860 0.075 Uiso 1 1 calc R U . . .
C60 C 0.1223(9) 0.4975(11) -0.4985(9) 0.078(4) Uani 1 1 d . U . . .
H60 H 0.162856 0.505409 -0.474538 0.094 Uiso 1 1 calc R U . . .
C40 C 0.2008(10) 0.9768(9) -0.7820(11) 0.079(3) Uani 1 1 d . U . . .
C16 C 0.6587(7) 0.2939(8) -0.6489(8) 0.061(3) Uani 1 1 d . . . . .
C41 C 0.1391(9) 0.9434(11) -0.7234(12) 0.086(4) Uani 1 1 d . U . . .
H41 H 0.115784 0.960496 -0.682473 0.104 Uiso 1 1 calc R U . . .
C8 C 0.4318(8) 0.3338(6) -0.8906(6) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.407148 0.279199 -0.866896 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5309(9) 0.7745(8) -1.1650(7) 0.076(4) Uani 1 1 d D . . . .
H2 H 0.506635 0.767094 -1.206442 0.092 Uiso 1 1 calc R U . . .
C38 C 0.3372(10) 1.0536(7) -0.8356(9) 0.074(4) Uani 1 1 d . U . . .
H38 H 0.363963 1.101655 -0.837512 0.088 Uiso 1 1 calc R U . . .
C39 C 0.2470(12) 1.0512(10) -0.7987(14) 0.099(6) Uani 1 1 d . . . . .
H39A H 0.241775 1.058719 -0.747938 0.118 Uiso 1 1 calc R U . . .
H39B H 0.223465 1.096478 -0.836089 0.118 Uiso 1 1 calc R U . . .
N3 N 0.5119(9) 0.8549(8) -1.1640(7) 0.085(4) Uani 1 1 d . U . . .
H3AA H 0.462407 0.864511 -1.172305 0.102 Uiso 0.47(4) 1 calc R U P A 1
H3AB H 0.544102 0.891724 -1.206388 0.102 Uiso 0.47(4) 1 calc R U P A 1
H3BC H 0.460731 0.863199 -1.165881 0.102 Uiso 0.53(4) 1 calc R U P A 2
H3BD H 0.540839 0.893084 -1.208055 0.102 Uiso 0.53(4) 1 calc R U P A 2
N25 N 0.1178(8) 0.8822(10) -0.7349(10) 0.088(3) Uani 1 1 d . U . . .
H25 H 0.076417 0.851311 -0.705669 0.106 Uiso 1 1 calc R U . . .
C24 C 0.7525(10) 0.4793(10) -0.6460(11) 0.087(5) Uani 1 1 d . . . . .
H24 H 0.714335 0.444688 -0.647360 0.104 Uiso 1 1 calc R U . . .
C32 C 0.1478(9) 0.7944(10) -0.9963(11) 0.081(4) Uani 1 1 d . . . . .
H32 H 0.152412 0.837941 -1.050625 0.097 Uiso 1 1 calc R U . . .
C22 C 0.8127(7) 0.5650(9) -0.6193(10) 0.074(4) Uani 1 1 d . . . . .
C56 C 0.0925(7) 0.3794(9) -0.6594(8) 0.078(4) Uani 1 1 d D . . . .
H56 H 0.067944 0.358283 -0.692115 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6531(8) 0.2470(6) -0.5639(7) 0.061(3) Uani 1 1 d . . . . .
H15C H 0.701347 0.257998 -0.548874 0.073 Uiso 1 1 calc R U . . .
H15D H 0.652014 0.190687 -0.555672 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8296(7) 0.6140(12) -0.5785(14) 0.094(6) Uani 1 1 d . . . . .
H21C H 0.865447 0.658440 -0.617653 0.112 Uiso 1 1 calc R U . . .
H21D H 0.858080 0.582164 -0.536161 0.112 Uiso 1 1 calc R U . . .
N13 N 0.8422(7) 0.7299(11) -0.8749(10) 0.093(5) Uani 1 1 d . . . . .
H13 H 0.860019 0.684688 -0.874647 0.112 Uiso 1 1 calc R U . . .
C29 C 0.8528(11) 0.7994(12) -0.9354(12) 0.091(5) Uani 1 1 d . U . . .
H29 H 0.885293 0.811616 -0.986549 0.110 Uiso 1 1 calc R U . . .
N10 N 0.8190(8) 0.5000(9) -0.6948(11) 0.097(5) Uani 1 1 d . . . . .
H10 H 0.836608 0.481120 -0.731363 0.116 Uiso 1 1 calc R U . . .
C30 C 0.7969(7) 0.7436(12) -0.8116(10) 0.078(4) Uani 1 1 d . U . . .
H30 H 0.784295 0.704621 -0.758525 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8097(9) 0.8490(11) -0.9116(10) 0.082(4) Uani 1 1 d . U . . .
N19 N 0.0565(9) 0.5368(11) -0.5051(9) 0.097(4) Uani 1 1 d . U . . .
H19 H 0.043319 0.573648 -0.486745 0.116 Uiso 1 1 calc R U . . .
C17 C 0.7241(8) 0.3172(10) -0.7049(9) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.776292 0.307941 -0.697583 0.087 Uiso 1 1 calc R U . . .
C31 C 0.2107(9) 0.8079(8) -0.9562(10) 0.072(4) Uani 1 1 d . . . . .
C9 C 0.5118(9) 0.3306(8) -0.9358(8) 0.071(4) Uani 1 1 d . . . . .
H9C H 0.506657 0.320804 -0.983549 0.085 Uiso 1 1 calc R U . . .
H9D H 0.537628 0.285237 -0.901402 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7604(6) 0.6489(9) -0.5396(10) 0.069(4) Uani 1 1 d . . . . .
H20 H 0.780899 0.687954 -0.521995 0.082 Uiso 1 1 calc R U . . .
N1 N 0.7433(9) 0.7179(11) -1.0368(13) 0.106(5) Uani 1 1 d . . . . .
H1 H 0.782973 0.695874 -1.014815 0.128 Uiso 1 1 calc R U . . .
C26 C 0.7256(10) 0.9699(10) -0.9405(10) 0.084(5) Uani 1 1 d . . . . .
H26 H 0.726466 1.024361 -0.982800 0.101 Uiso 1 1 calc R U . . .
C57 C 0.0278(10) 0.4056(12) -0.6040(11) 0.090(4) Uani 1 1 d D U . . .
H57A H -0.009961 0.435647 -0.636701 0.108 Uiso 1 1 calc R U . . .
H57B H -0.000474 0.357311 -0.561735 0.108 Uiso 1 1 calc R U . . .
C59 C 0.0146(11) 0.5115(12) -0.5436(12) 0.090(4) Uani 1 1 d . U . . .
H59 H -0.034542 0.530469 -0.555120 0.108 Uiso 1 1 calc R U . . .
N4 N 0.6632(7) 0.4873(10) -1.0022(8) 0.082(4) Uani 1 1 d . . . . .
H4 H 0.711371 0.506720 -1.013643 0.098 Uiso 1 1 calc R U . . .
C6 C 0.6963(10) 0.7687(11) -1.0138(13) 0.093(5) Uani 1 1 d . . . . .
H6 H 0.698893 0.784815 -0.971557 0.112 Uiso 1 1 calc R U . . .
C35 C 0.0166(10) 0.7635(12) -0.7989(13) 0.089(4) Uani 1 1 d . U . . .
H35 H -0.011555 0.809771 -0.805281 0.107 Uiso 1 1 calc R U . . .
C33 C 0.0696(11) 0.7941(12) -0.9481(11) 0.094(4) Uani 1 1 d D U . . .
H33A H 0.030679 0.774864 -0.969517 0.113 Uiso 1 1 calc R U . . .
H33B H 0.058155 0.849214 -0.955664 0.113 Uiso 1 1 calc R U . . .
C4 C 0.6613(12) 0.7527(11) -1.1164(9) 0.092(5) Uani 1 1 d D . . . .
N22 N 0.0217(7) 0.7060(9) -0.7301(10) 0.085(3) Uani 1 1 d . U . . .
H22 H -0.000824 0.702622 -0.682032 0.103 Uiso 1 1 calc R U . . .
C23 C 0.8578(9) 0.5544(10) -0.6822(13) 0.091(5) Uani 1 1 d . . . . .
H23 H 0.906968 0.580061 -0.711512 0.109 Uiso 1 1 calc R U . . .
C5 C 0.7222(12) 0.7057(17) -1.0960(16) 0.120(8) Uani 1 1 d . . . . .
H5 H 0.744843 0.671039 -1.119867 0.144 Uiso 1 1 calc R U . . .
C36 C 0.0711(9) 0.6499(12) -0.7488(12) 0.085(3) Uani 1 1 d . U . . .
H36 H 0.085796 0.602414 -0.710601 0.102 Uiso 1 1 calc R U . . .
Cl3 Cl 0.21572(12) 0.69342(14) -0.62305(14) 0.0422(4) Uani 1 1 d D U . . .
O36 O 0.2656(6) 0.7629(5) -0.6751(7) 0.079(3) Uani 1 1 d D U . . .
O34 O 0.2528(7) 0.6564(10) -0.5580(7) 0.115(4) Uani 1 1 d D U . . .
O33 O 0.2080(7) 0.6517(9) -0.6703(8) 0.102(4) Uani 1 1 d D U . . .
O35 O 0.1414(5) 0.7157(6) -0.5931(7) 0.075(3) Uani 1 1 d D U . . .
Cl2 Cl 0.64754(14) 0.58515(14) -0.82770(14) 0.0457(5) Uani 1 1 d D U . . .
O32 O 0.6551(9) 0.6550(9) -0.8160(12) 0.133(5) Uani 1 1 d D U . . .
O30 O 0.6166(8) 0.5256(8) -0.7531(8) 0.112(4) Uani 1 1 d D U . . .
O31 O 0.7188(5) 0.5674(7) -0.8654(6) 0.076(3) Uani 1 1 d D U . . .
O29 O 0.5944(7) 0.6100(11) -0.8812(8) 0.115(4) Uani 1 1 d D U . . .
O23 O 0.3599(5) 0.1975(4) -0.5411(7) 0.077(3) Uani 1 1 d . U . . .
O2W O 0.4852(7) 0.1815(5) -0.6399(6) 0.079(3) Uani 1 1 d . . . . .
H2WA H 0.495908 0.148594 -0.594751 0.118 Uiso 1 1 d DR U . . .
H2WB H 0.528808 0.189214 -0.674281 0.118 Uiso 1 1 d R U . . .
O6WA O 0.6143(18) 0.9710(17) -1.1629(15) 0.092(8) Uani 0.5 1 d D U P A 1
H6WA H 0.654381 0.998301 -1.164078 0.138 Uiso 0.5 1 d R U P A 1
H6WB H 0.613010 0.983251 -1.213088 0.138 Uiso 0.5 1 d R U P A 1
O3W O 0.1158(12) 0.2835(12) -0.4393(13) 0.157(7) Uani 1 1 d . U . . .
H3WA H 0.073898 0.293142 -0.459667 0.235 Uiso 1 1 d R U . . .
H3WB H 0.106918 0.300972 -0.401327 0.235 Uiso 1 1 d R U . . .
Cl4 Cl 0.2044(5) 0.2864(3) -0.8036(4) 0.128(2) Uani 1 1 d D U . . .
O38 O 0.1284(12) 0.2565(16) -0.7560(16) 0.205(10) Uani 1 1 d D U . . .
O40 O 0.2407(7) 0.3259(7) -0.7816(7) 0.096(3) Uani 1 1 d D U . . .
O37 O 0.1995(15) 0.3402(16) -0.8838(11) 0.208(10) Uani 1 1 d D U . . .
O39 O 0.2443(17) 0.2265(14) -0.8205(19) 0.230(12) Uani 1 1 d D U . . .
Cl6 Cl 0.6554(3) 0.7707(4) -0.4276(4) 0.1145(18) Uani 1 1 d D U . . .
O42 O 0.6187(14) 0.7867(16) -0.3664(13) 0.183(9) Uani 1 1 d D U . . .
O44 O 0.6148(5) 0.7322(6) -0.4450(7) 0.074(3) Uani 1 1 d D U . . .
O41 O 0.7277(11) 0.748(2) -0.4194(19) 0.234(13) Uani 1 1 d D U . . .
O43 O 0.6591(17) 0.8413(13) -0.4895(17) 0.271(16) Uani 1 1 d D U . . .
C27 C 0.8041(11) 0.9352(13) -0.9593(13) 0.100(5) Uani 1 1 d . U . . .
H27E H 0.815087 0.944612 -1.016858 0.120 Uiso 1 1 calc R U . . .
H27F H 0.845295 0.964511 -0.950469 0.120 Uiso 1 1 calc R U . . .
C3 C 0.6181(10) 0.7632(13) -1.1823(9) 0.105(6) Uani 1 1 d D . . . .
H3A H 0.625687 0.716410 -1.195977 0.126 Uiso 1 1 calc R U . . .
H3B H 0.642265 0.809592 -1.230340 0.126 Uiso 1 1 calc R U . . .
O10 O 0.6397(7) 0.9277(6) -1.0094(5) 0.080(3) Uani 1 1 d . . . . .
C42 C 0.1641(9) 0.8709(10) -0.7942(11) 0.079(3) Uani 1 1 d . U . . .
H42 H 0.159933 0.828419 -0.810226 0.095 Uiso 1 1 calc R U . . .
C34 C 0.0591(8) 0.7455(10) -0.8607(11) 0.082(3) Uani 1 1 d D U . . .
O20Q O 0.3918(6) 0.8465(4) -0.9988(4) 0.0573(19) Uani 1 1 d . . . . .
H20Q H 0.365414 0.852261 -1.043891 0.069 Uiso 0.47(4) 1 calc R U P A 1
H20A H 0.367079 0.852392 -1.045002 0.069 Uiso 0.53(4) 1 calc R U P A 2
Cl15 Cl 0.3342(3) 0.2842(2) -0.0737(2) 0.0892(12) Uani 1 1 d D U . . .
O58 O 0.2599(12) 0.2964(17) -0.0972(16) 0.209(11) Uani 1 1 d D U . . .
O57 O 0.3630(12) 0.3613(9) -0.1001(9) 0.133(5) Uani 1 1 d D U . . .
O60 O 0.3767(18) 0.2398(16) -0.1060(18) 0.238(13) Uani 1 1 d D U . . .
O59 O 0.3135(11) 0.2475(8) 0.0098(8) 0.130(5) Uani 1 1 d D U . . .
Cl11 Cl 0.5290(4) 0.0097(3) -0.3987(3) 0.1089(14) Uani 1 1 d D U . . .
O49 O 0.5375(19) 0.0603(14) -0.3616(15) 0.206(10) Uani 1 1 d D U . . .
O51 O 0.5280(15) -0.0705(8) -0.3572(9) 0.168(7) Uani 1 1 d D U . . .
O52 O 0.6166(12) 0.014(2) -0.4355(19) 0.255(12) Uani 1 1 d D U . . .
O50 O 0.5010(11) 0.0353(8) -0.4693(9) 0.123(5) Uani 1 1 d D U . . .
Cl9 Cl -0.0268(7) 0.7741(10) -0.6171(11) 0.234(6) Uani 1 1 d D U . . .
C67 C 0.2950(8) 0.1849(7) -0.4943(11) 0.075(3) Uani 1 1 d . U . . .
N36 N 0.1979(10) 0.0976(9) -0.3827(10) 0.101(4) Uani 1 1 d . U . . .
H36A H 0.166707 0.130505 -0.414018 0.122 Uiso 1 1 calc R U . . .
H36B H 0.202577 0.113327 -0.342930 0.122 Uiso 1 1 calc R U . . .
H36C H 0.176486 0.047442 -0.360833 0.122 Uiso 1 1 calc R U . . .
C70 C 0.2179(11) 0.0576(10) -0.5245(13) 0.104(4) Uani 1 1 d D U . . .
N35 N 0.2211(13) 0.1036(11) -0.6028(14) 0.128(5) Uani 1 1 d D U . . .
C69 C 0.2742(11) 0.0425(10) -0.4713(12) 0.095(4) Uani 1 1 d D U . . .
H69A H 0.326493 0.040739 -0.502284 0.114 Uiso 1 1 calc R U . . .
H69B H 0.260971 -0.010509 -0.427757 0.114 Uiso 1 1 calc R U . . .
C68 C 0.2790(11) 0.1000(9) -0.4341(11) 0.088(4) Uani 1 1 d D U . . .
H68 H 0.319121 0.084661 -0.399696 0.106 Uiso 1 1 calc R U . . .
C72 C 0.1505(14) 0.1099(15) -0.6311(18) 0.135(6) Uani 1 1 d D U . . .
H72 H 0.138802 0.140227 -0.682241 0.162 Uiso 1 1 calc R U . . .
N34 N 0.1058(16) 0.0604(15) -0.5644(16) 0.157(6) Uani 1 1 d D U . . .
H34 H 0.057004 0.048125 -0.561993 0.189 Uiso 1 1 calc R U . . .
C71 C 0.1415(13) 0.0293(15) -0.4984(18) 0.129(6) Uani 1 1 d D U . . .
H71 H 0.117701 -0.004926 -0.445524 0.155 Uiso 1 1 calc R U . . .
C79 C 0.6555(9) 0.9663(8) -0.6525(9) 0.075(4) Uani 1 1 d . . . . .
C82 C 0.7113(13) 1.1411(9) -0.7414(14) 0.108(5) Uani 1 1 d D U . . .
C81 C 0.6883(11) 1.1027(11) -0.6525(11) 0.089(4) Uani 1 1 d . U . . .
H81A H 0.632703 1.111138 -0.636031 0.106 Uiso 1 1 calc R U . . .
H81B H 0.719321 1.127735 -0.628392 0.106 Uiso 1 1 calc R U . . .
C80 C 0.7010(11) 1.0132(11) -0.6204(12) 0.091(5) Uani 1 1 d . U . . .
H80 H 0.684333 0.991244 -0.560782 0.109 Uiso 1 1 calc R U . . .
N41 N 0.6651(13) 1.1429(11) -0.7915(12) 0.133(6) Uani 1 1 d D U . . .
N40 N 0.7732(13) 1.2024(12) -0.8653(13) 0.128(5) Uani 1 1 d D U . . .
H40 H 0.809173 1.229720 -0.907159 0.153 Uiso 1 1 calc R U . . .
C84 C 0.7023(14) 1.1793(12) -0.8693(14) 0.127(6) Uani 1 1 d D U . . .
H84 H 0.682669 1.186762 -0.916024 0.152 Uiso 1 1 calc R U . . .
C83 C 0.7815(14) 1.1773(12) -0.7869(14) 0.125(6) Uani 1 1 d D U . . .
H83 H 0.826590 1.183856 -0.768148 0.150 Uiso 1 1 calc R U . . .
N42 N 0.7867(8) 0.9979(10) -0.6401(10) 0.098(5) Uani 1 1 d . . . . .
H42A H 0.801112 1.009716 -0.693521 0.117 Uiso 1 1 calc R U . . .
H42B H 0.794483 0.946196 -0.612143 0.117 Uiso 1 1 calc R U . . .
H42C H 0.815708 1.028726 -0.626373 0.117 Uiso 1 1 calc R U . . .
C61 C 0.2153(8) 0.5168(7) -1.0086(7) 0.060(3) Uani 1 1 d . . . . .
N33 N 0.0882(8) 0.4765(11) -1.0164(10) 0.096(5) Uani 1 1 d . . . . .
H33C H 0.061687 0.473875 -1.052971 0.116 Uiso 1 1 calc R U . . .
H33D H 0.077132 0.521554 -1.008283 0.116 Uiso 1 1 calc R U . . .
H33E H 0.073809 0.433943 -0.969295 0.116 Uiso 1 1 calc R U . . .
C64 C 0.1643(13) 0.5945(15) -1.1686(11) 0.110(5) Uani 1 1 d D U . . .
C63 C 0.1890(9) 0.5118(11) -1.1362(9) 0.077(4) Uani 1 1 d . . . . .
H63A H 0.245502 0.510823 -1.156052 0.092 Uiso 1 1 calc R U . . .
H63B H 0.161156 0.479433 -1.155676 0.092 Uiso 1 1 calc R U . . .
C62 C 0.1721(8) 0.4767(10) -1.0461(9) 0.071(3) Uani 1 1 d . . . . .
H62 H 0.187104 0.420504 -1.028051 0.085 Uiso 1 1 calc R U . . .
N32 N 0.2109(15) 0.6589(14) -1.1840(12) 0.141(6) Uani 1 1 d D U . . .
N31 N 0.1059(14) 0.7014(14) -1.2141(13) 0.144(7) Uani 1 1 d D U . . .
H31 H 0.068337 0.732725 -1.230467 0.173 Uiso 1 1 calc R U . . .
C66 C 0.1732(16) 0.7292(16) -1.2103(14) 0.133(7) Uani 1 1 d D U . . .
H66 H 0.190504 0.781639 -1.222148 0.160 Uiso 1 1 calc R U . . .
C65 C 0.0981(14) 0.6222(15) -1.1913(13) 0.126(6) Uani 1 1 d D U . . .
H65 H 0.054673 0.592807 -1.191561 0.151 Uiso 1 1 calc R U . . .
N39 N 0.6579(8) 0.3369(8) -0.2448(9) 0.083(3) Uani 1 1 d . U . . .
H39C H 0.668159 0.339952 -0.295996 0.100 Uiso 1 1 calc R U . . .
H39D H 0.658221 0.285656 -0.210220 0.100 Uiso 1 1 calc R U . . .
H39E H 0.694890 0.366091 -0.238302 0.100 Uiso 1 1 calc R U . . .
C73 C 0.5618(7) 0.4263(8) -0.3069(7) 0.060(3) Uani 1 1 d . . . . .
C74 C 0.5831(11) 0.3667(13) -0.2288(9) 0.099(6) Uani 1 1 d . . . . .
H74 H 0.543819 0.321227 -0.206018 0.119 Uiso 1 1 calc R U . . .
C75 C 0.5758(10) 0.4071(12) -0.1657(9) 0.092(5) Uani 1 1 d D U . . .
H75A H 0.522049 0.424334 -0.156250 0.111 Uiso 1 1 calc R U . . .
H75B H 0.585497 0.367597 -0.114102 0.111 Uiso 1 1 calc R U . . .
C76 C 0.6300(15) 0.4745(15) -0.1927(14) 0.129(6) Uani 1 1 d D U . . .
N38 N 0.6201(15) 0.5503(16) -0.2327(15) 0.159(6) Uani 1 1 d D U . . .
C78 C 0.6902(18) 0.5891(17) -0.2466(17) 0.164(7) Uani 1 1 d D U . . .
H78 H 0.700057 0.644115 -0.277537 0.197 Uiso 1 1 calc R U . . .
C77 C 0.7040(16) 0.4704(17) -0.1792(18) 0.154(7) Uani 1 1 d D U . . .
H77 H 0.725323 0.422349 -0.149555 0.185 Uiso 1 1 calc R U . . .
N37 N 0.7443(16) 0.5402(18) -0.2113(17) 0.181(7) Uani 1 1 d D U . . .
H37 H 0.792288 0.551385 -0.209906 0.217 Uiso 1 1 calc R U . . .
O8W O 0.3613(8) 1.0191(7) -1.0532(8) 0.094(3) Uani 1 1 d D U . . .
H8WA H 0.326120 1.054317 -1.061687 0.141 Uiso 0.750(19) 1 d R U P A 1
H8WB H 0.358710 0.997287 -1.086707 0.141 Uiso 0.750(19) 1 d R U P A 1
H8WC H 0.322480 1.050017 -1.054876 0.141 Uiso 0.250(19) 1 d R U P A 2
H8WD H 0.357170 0.999317 -1.087957 0.141 Uiso 0.250(19) 1 d R U P A 2
O7WA O 0.4595(11) 0.9946(11) -1.1219(9) 0.060(5) Uani 0.5 1 d D U P A 1
H7WA H 0.479106 1.037124 -1.117338 0.090 Uiso 0.5 1 d R U P A 1
H7WB H 0.465636 0.997404 -1.169188 0.090 Uiso 0.5 1 d R U P A 1
Cl12 Cl 0.8992(13) 0.2296(14) -0.6010(14) 0.313(10) Uiso 1 1 d . . . . .
Cl10 Cl 0.9361(5) 0.9912(7) -0.8114(7) 0.168(3) Uani 1 1 d D U . . .
O47 O 0.915(2) 0.9134(15) -0.791(2) 0.274(14) Uani 1 1 d D U . . .
O48 O 0.9989(16) 1.009(2) -0.8669(18) 0.287(15) Uani 1 1 d D U . . .
O45 O 0.950(2) 0.987(2) -0.7419(18) 0.264(14) Uani 1 1 d D U . . .
O46 O 0.8706(12) 1.0280(13) -0.8303(16) 0.175(8) Uani 1 1 d D U . . .
Cl14 Cl 0.5450(5) 1.0926(7) -0.9362(6) 0.173(3) Uani 1 1 d . U . . .
Cl13 Cl 0.9504(4) 0.6252(6) -0.9851(7) 0.168(3) Uani 1 1 d D U . . .
O54 O 0.8837(14) 0.660(2) -1.016(2) 0.248(13) Uani 1 1 d D U . . .
O56 O 1.0213(12) 0.6638(18) -1.0348(17) 0.219(11) Uani 1 1 d D U . . .
O55 O 0.953(2) 0.5506(18) -1.002(2) 0.303(16) Uani 1 1 d D U . . .
O53 O 0.939(2) 0.608(2) -0.8987(15) 0.281(15) Uani 1 1 d D U . . .
O12W O 0.0402(10) 0.4168(12) -0.8461(10) 0.135(6) Uani 1 1 d . U . . .
O13W O -0.0642(10) 0.6514(12) -0.4088(13) 0.156(8) Uani 1 1 d . . . . .
O15W O 0.1879(10) 0.2072(9) -0.3086(10) 0.117(4) Uani 1 1 d . U . . .
Cl8A Cl 0.8064(15) 0.4421(15) -0.3518(16) 0.225(8) Uani 0.575(17) 1 d . U P B 2
Gd16 Gd 0.5402(10) 0.8650(6) -1.0381(3) 0.0591(17) Uani 0.53(4) 1 d D U P A 2
Gd17 Gd 0.3537(8) 0.9341(3) -0.9477(5) 0.0492(10) Uani 0.250(19) 1 d . . P A 2
O14W O 0.0327(9) 0.8602(14) -0.5300(14) 0.152(7) Uani 1 1 d . . . . .
O9W O 0.8255(10) 0.4114(15) -0.9145(12) 0.157(8) Uani 1 1 d . . . . .
Cl8B Cl -0.136(2) 0.410(2) -0.340(2) 0.225(8) Uani 0.425(17) 1 d . U P B 1
O6WB O 0.643(2) 0.9451(19) -1.156(2) 0.131(15) Uani 0.5 1 d D . P A 2
H6WC H 0.687755 0.964301 -1.156548 0.197 Uiso 0.5 1 d R U P A 2
H6WD H 0.641265 0.959811 -1.206748 0.197 Uiso 0.5 1 d R U P A 2
O7WB O 0.5030(19) 0.9926(14) -1.1259(16) 0.097(8) Uani 0.5 1 d D U P A 2
H7WC H 0.535012 1.033276 -1.117847 0.146 Uiso 0.5 1 d R U P A 2
H7WD H 0.518082 1.013836 -1.186567 0.146 Uiso 0.5 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd7 Gd4 3.7780(5) . ?
Gd7 Gd9 3.7030(5) . ?
Gd7 Gd5 3.6991(5) . ?
Gd7 Cl1 3.1784(19) . ?
Gd7 O5 2.515(6) . ?
Gd7 O11Q 2.365(6) . ?
Gd7 O17 2.505(6) . ?
Gd7 O8Q 2.381(6) . ?
Gd7 O10Q 2.406(5) . ?
Gd7 O9Q 2.370(6) . ?
Gd7 O5Q 2.417(5) . ?
Gd7 O6Q 2.375(6) . ?
Gd10 Gd12 3.6896(5) . ?
Gd10 Gd8 3.6412(6) . ?
Gd10 Cl1 3.217(2) . ?
Gd10 O15 2.433(6) . ?
Gd10 O10Q 2.354(5) . ?
Gd10 O14Q 2.389(5) . ?
Gd10 O12Q 2.446(6) . ?
Gd10 O7 2.554(6) . ?
Gd10 O9Q 2.404(6) . ?
Gd10 O13Q 2.380(6) . ?
Gd10 O15Q 2.386(6) . ?
Gd4 Gd6 3.6652(6) . ?
Gd4 Gd2 3.6923(6) . ?
Gd4 Cl1 3.228(2) . ?
Gd4 O19 2.513(7) . ?
Gd4 O7Q 2.432(6) . ?
Gd4 O3 2.466(6) . ?
Gd4 O2Q 2.376(6) . ?
Gd4 O5Q 2.345(6) . ?
Gd4 O6Q 2.411(6) . ?
Gd4 O1Q 2.396(6) . ?
Gd4 O4Q 2.376(6) . ?
Gd9 Gd8 3.9122(6) . ?
Gd9 O11Q 2.383(6) . ?
Gd9 O17 2.573(6) . ?
Gd9 O10Q 2.428(5) . ?
Gd9 O12Q 2.424(6) . ?
Gd9 O16 2.447(6) . ?
Gd9 N17 2.576(8) . ?
Gd9 N18 2.514(8) . ?
Gd9 O26 2.514(8) . ?
Gd9 O4W 2.438(8) . ?
Gd5 Gd6 3.9153(6) . ?
Gd5 O5 2.580(7) . ?
Gd5 O8Q 2.369(5) . ?
Gd5 O7Q 2.394(7) . ?
Gd5 O5Q 2.421(6) . ?
Gd5 O4 2.429(7) . ?
Gd5 N9 2.555(9) . ?
Gd5 N8 2.552(10) . ?
Gd5 O23 2.447(8) . ?
Gd5 O2W 2.550(9) . ?
Gd1 Gd3 3.6228(7) . ?
Gd1 Gd14 3.667(5) . ?
Gd1 Cl1 3.246(2) . ?
Gd1 O2Q 2.405(6) . ?
Gd1 O1 2.430(7) . ?
Gd1 O1Q 2.393(6) . ?
Gd1 O3Q 2.436(7) . ?
Gd1 O11 2.544(8) . ?
Gd1 O17Q 2.405(7) . ?
Gd1 O18Q 2.354(6) . ?
Gd1 O20Q 2.394(7) . ?
Gd1 Gd16 3.718(6) . ?
Gd13 Gd11 3.6147(7) . ?
Gd13 Gd15 3.6385(14) . ?
Gd13 O14Q 2.391(6) . ?
Gd13 O13Q 2.391(6) . ?
Gd13 O13 2.441(7) . ?
Gd13 O17Q 2.354(7) . ?
Gd13 O16Q 2.450(7) . ?
Gd13 O18Q 2.405(7) . ?
Gd13 O9 2.474(8) . ?
Gd13 O19Q 2.411(7) . ?
Gd13 Gd17 3.639(5) . ?
Gd12 Gd11 3.9091(6) . ?
Gd12 O15 2.530(6) . ?
Gd12 O14Q 2.442(5) . ?
Gd12 O15Q 2.409(7) . ?
Gd12 O14 2.457(8) . ?
Gd12 O16Q 2.412(7) . ?
Gd12 O5W 2.524(7) . ?
Gd12 N29 2.570(9) . ?
Gd12 O28 2.491(8) . ?
Gd12 N30 2.547(9) . ?
Gd6 O8Q 2.415(6) . ?
Gd6 O19 2.554(7) . ?
Gd6 O7Q 2.386(6) . ?
Gd6 O6Q 2.374(6) . ?
Gd6 O18 2.446(6) . ?
Gd6 O24 2.340(8) . ?
Gd6 N20 2.510(10) . ?
Gd6 N21 2.537(9) . ?
Gd6 O3W 2.76(2) . ?
Gd2 Gd3 3.9097(7) . ?
Gd2 O3 2.546(6) . ?
Gd2 O1Q 2.427(5) . ?
Gd2 O4Q 2.396(6) . ?
Gd2 O3Q 2.428(7) . ?
Gd2 O2 2.470(8) . ?
Gd2 O1W 2.470(7) . ?
Gd2 O21 2.443(8) . ?
Gd2 N5 2.573(9) . ?
Gd2 N6 2.568(9) . ?
Gd8 O11Q 2.413(7) . ?
Gd8 O12Q 2.369(6) . ?
Gd8 O7 2.513(8) . ?
Gd8 O9Q 2.360(6) . ?
Gd8 O6 2.418(7) . ?
Gd8 O25 2.320(8) . ?
Gd8 N12 2.556(11) . ?
Gd8 N11 2.539(11) . ?
Gd3 O2Q 2.353(6) . ?
Gd3 O4Q 2.387(6) . ?
Gd3 O3Q 2.360(8) . ?
Gd3 O11 2.475(8) . ?
Gd3 O20 2.459(9) . ?
Gd3 O22 2.348(7) . ?
Gd3 N23 2.536(11) . ?
Gd3 N24 2.560(10) . ?
Gd11 O13Q 2.366(6) . ?
Gd11 O15Q 2.371(7) . ?
Gd11 O16Q 2.380(7) . ?
Gd11 O9 2.477(8) . ?
Gd11 O27 2.311(8) . ?
Gd11 O8 2.476(9) . ?
Gd11 N15 2.546(10) . ?
Gd11 N14 2.521(11) . ?
Gd14 Gd15 3.892(8) . ?
Gd14 O1 2.590(9) . ?
Gd14 O17Q 2.502(8) . ?
Gd14 O19Q 2.323(10) . ?
Gd14 N2 2.691(15) . ?
Gd14 N3 2.501(13) . ?
Gd14 O6WA 2.527(19) . ?
Gd14 O10 2.549(13) . ?
Gd14 O20Q 2.275(11) . ?
Gd14 O7WA 2.464(18) . ?
Gd15 O13 2.459(8) . ?
Gd15 O18Q 2.352(7) . ?
Gd15 O19Q 2.455(9) . ?
Gd15 O12 2.433(10) . ?
Gd15 N26 2.452(16) . ?
Gd15 N27 2.525(13) . ?
Gd15 O20Q 2.459(9) . ?
Gd15 O8W 2.318(13) . ?
O5 C13 1.255(11) . ?
O11Q H11Q 1.0000 . ?
O17 C49 1.275(11) . ?
O8Q H8Q 1.0000 . ?
O19 C55 1.275(12) . ?
O15 C43 1.264(11) . ?
O10Q H10Q 1.0000 . ?
O7Q H7Q 1.0000 . ?
O3 C7 1.238(10) . ?
O14Q H14Q 1.0000 . ?
O12Q H12Q 1.0000 . ?
O2Q H2Q 1.0000 . ?
O7 C19 1.250(12) . ?
O9Q H9Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O6Q H6Q 1.0000 . ?
O18 C49 1.211(11) . ?
O4 C7 1.277(12) . ?
O13Q H13Q 1.0000 . ?
O1 C1 1.253(12) . ?
O1 Gd16 2.513(8) . ?
O1Q H1Q 1.0000 . ?
O15Q H15Q 1.0000 . ?
O13 C37 1.269(12) . ?
O13 Gd17 2.651(9) . ?
O4Q H4Q 1.0000 . ?
O16 C43 1.255(12) . ?
O3Q H3Q 1.0000 . ?
O11 C31 1.273(13) . ?
O17Q H17Q 1.0000 . ?
O17Q H17A 1.0000 . ?
O17Q Gd16 2.378(8) . ?
O14 C37 1.250(14) . ?
O6 C13 1.240(13) . ?
O16Q H16Q 1.0000 . ?
O18Q H18Q 1.0000 . ?
O18Q H18A 1.0000 . ?
O18Q Gd17 2.560(9) . ?
O2 C1 1.250(14) . ?
O9 C25 1.290(13) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8704 . ?
N17 C54 1.304(13) . ?
N17 C52 1.410(14) . ?
O24 C67 1.244(16) . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8700 . ?
O25 C73 1.235(15) . ?
O21 C61 1.220(16) . ?
O19Q H19Q 1.0000 . ?
O19Q H19A 1.0000 . ?
O19Q Gd16 2.509(15) . ?
O19Q Gd17 2.134(15) . ?
N29 C46 1.439(14) . ?
N29 C48 1.338(14) . ?
O20 C55 1.238(14) . ?
O28 C79 1.250(17) . ?
O22 C61 1.294(15) . ?
O27 C79 1.252(15) . ?
O8 C19 1.250(15) . ?
N18 H18B 0.9100 . ?
N18 H18C 0.9100 . ?
N18 C50 1.482(14) . ?
C49 C50 1.536(11) . ?
C50 H50 1.0000 . ?
C50 C51 1.525(13) . ?
C54 H54 0.9500 . ?
C54 N16 1.337(15) . ?
N16 H16 0.8800 . ?
N16 C53 1.388(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.499(15) . ?
C52 C53 1.326(17) . ?
C53 H53 0.9500 . ?
O26 C73 1.278(14) . ?
N5 C10 1.392(14) . ?
N5 C12 1.326(17) . ?
C43 C44 1.512(11) . ?
C13 C14 1.521(11) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C20 1.48(2) . ?
O12 C31 1.278(16) . ?
O12 Gd17 2.622(15) . ?
N30 H30A 0.9100 . ?
N30 H30B 0.9100 . ?
N30 C44 1.487(14) . ?
C14 H14 1.0000 . ?
C14 N9 1.441(15) . ?
C14 C15 1.575(15) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.460(16) . ?
N20 C58 1.405(19) . ?
N20 C60 1.38(2) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C56 1.510(17) . ?
C46 C45 1.470(16) . ?
C46 C47 1.336(17) . ?
C48 H48 0.9500 . ?
C48 N28 1.307(17) . ?
N23 C36 1.32(2) . ?
N23 C34 1.38(2) . ?
C7 C8 1.526(12) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 C32 1.481(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.532(14) . ?
C19 C20 1.519(17) . ?
N11 C24 1.338(19) . ?
N11 C22 1.43(2) . ?
C47 H47 0.9500 . ?
C47 N28 1.370(19) . ?
O4W H4WA 0.7981 . ?
O4W H4WB 0.8704 . ?
N8 C18 1.303(15) . ?
N8 C16 1.421(16) . ?
C55 C56 1.549(14) . ?
C10 C11 1.32(2) . ?
C10 C9 1.54(2) . ?
N28 H28 0.8800 . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C26 1.41(2) . ?
C18 H18 0.9500 . ?
C18 N7 1.320(18) . ?
C1 C2 1.556(16) . ?
N2 C6 1.37(3) . ?
N2 C4 1.39(2) . ?
N2 Gd16 2.33(2) . ?
N26 C40 1.42(2) . ?
N26 C42 1.29(2) . ?
N26 Gd17 2.93(2) . ?
C37 C38 1.515(15) . ?
C44 H44 1.0000 . ?
N7 H7 0.8800 . ?
N7 C17 1.41(2) . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N27 H27C 0.9100 . ?
N27 H27D 0.9100 . ?
N27 C38 1.46(2) . ?
N27 Gd17 2.556(13) . ?
C58 C57 1.46(3) . ?
C58 C59 1.39(3) . ?
N14 C30 1.26(2) . ?
N14 C28 1.38(2) . ?
C25 C26 1.56(2) . ?
C25 O10 1.243(17) . ?
C11 H11 0.9500 . ?
C11 N4 1.33(2) . ?
C12 H12 0.9500 . ?
C12 N4 1.334(18) . ?
C60 H60 0.9500 . ?
C60 N19 1.342(19) . ?
C40 C41 1.34(3) . ?
C40 C39 1.51(2) . ?
C16 C15 1.453(18) . ?
C16 C17 1.34(2) . ?
C41 H41 0.9500 . ?
C41 N25 1.31(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.499(19) . ?
C2 H2 1.0000 . ?
C2 N3 1.52(2) . ?
C2 C3 1.52(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.59(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
N3 H3AA 0.9100 . ?
N3 H3AB 0.9100 . ?
N3 H3BC 0.9100 . ?
N3 H3BD 0.9100 . ?
N3 Gd16 2.552(14) . ?
N25 H25 0.8800 . ?
N25 C42 1.32(2) . ?
C24 H24 0.9500 . ?
C24 N10 1.29(2) . ?
C32 H32 1.0000 . ?
C32 C31 1.518(19) . ?
C32 C33 1.48(2) . ?
C22 C21 1.46(2) . ?
C22 C23 1.36(2) . ?
C56 H56 1.0000 . ?
C56 C57 1.574(19) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C20 1.544(18) . ?
N13 H13 0.8800 . ?
N13 C29 1.32(3) . ?
N13 C30 1.390(19) . ?
C29 H29 0.9500 . ?
C29 C28 1.32(2) . ?
N10 H10 0.8800 . ?
N10 C23 1.35(2) . ?
C30 H30 0.9500 . ?
C28 C27 1.50(3) . ?
N19 H19 0.8800 . ?
N19 C59 1.32(3) . ?
C17 H17 0.9500 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C20 H20 1.0000 . ?
N1 H1 0.8800 . ?
N1 C6 1.37(2) . ?
N1 C5 1.32(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.53(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 H59 0.9500 . ?
N4 H4 0.8800 . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 N22 1.32(3) . ?
C35 C34 1.39(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.49(2) . ?
C4 C5 1.37(3) . ?
C4 C3 1.51(2) . ?
N22 H22 0.8800 . ?
N22 C36 1.43(2) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
Cl3 O36 1.452(10) . ?
Cl3 O34 1.403(11) . ?
Cl3 O33 1.399(10) . ?
Cl3 O35 1.428(7) . ?
Cl2 O32 1.402(12) . ?
Cl2 O30 1.400(13) . ?
Cl2 O31 1.404(8) . ?
Cl2 O29 1.425(12) . ?
O23 C67 1.255(17) . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8699 . ?
O6WA H6WA 0.8699 . ?
O6WA H6WB 0.8701 . ?
O3W H3WA 0.8707 . ?
O3W H3WB 0.8698 . ?
Cl4 O38 1.437(15) . ?
Cl4 O40 1.211(12) . ?
Cl4 O37 1.444(14) . ?
Cl4 O39 1.396(15) . ?
Cl6 O42 1.325(14) . ?
Cl6 O44 1.190(9) . ?
Cl6 O41 1.340(15) . ?
Cl6 O43 1.346(16) . ?
C27 H27E 0.9900 . ?
C27 H27F 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O10 Gd16 2.372(15) . ?
C42 H42 0.9500 . ?
O20Q H20Q 1.0000 . ?
O20Q H20A 1.0000 . ?
O20Q Gd16 2.555(19) . ?
O20Q Gd17 2.202(10) . ?
Cl15 O58 1.434(17) . ?
Cl15 O57 1.385(14) . ?
Cl15 O60 1.326(17) . ?
Cl15 O59 1.399(13) . ?
Cl11 O49 1.387(16) . ?
Cl11 O51 1.373(14) . ?
Cl11 O52 1.544(19) . ?
Cl11 O50 1.385(13) . ?
C67 C68 1.518(19) . ?
N36 H36A 0.9100 . ?
N36 H36B 0.9100 . ?
N36 H36C 0.9100 . ?
N36 C68 1.54(2) . ?
C70 N35 1.35(2) . ?
C70 C69 1.470(17) . ?
C70 C71 1.38(2) . ?
N35 C72 1.42(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.49(2) . ?
C68 H68 1.0000 . ?
C72 H72 0.9500 . ?
C72 N34 1.32(2) . ?
N34 H34 0.8800 . ?
N34 C71 1.39(2) . ?
C71 H71 0.9500 . ?
C79 C80 1.539(19) . ?
C82 C81 1.49(3) . ?
C82 N41 1.34(2) . ?
C82 C83 1.37(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.54(3) . ?
C80 H80 1.0000 . ?
C80 N42 1.52(2) . ?
N41 C84 1.36(2) . ?
N40 H40 0.8800 . ?
N40 C84 1.35(2) . ?
N40 C83 1.38(2) . ?
C84 H84 0.9500 . ?
C83 H83 0.9500 . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
C61 C62 1.500(18) . ?
N33 H33C 0.9100 . ?
N33 H33D 0.9100 . ?
N33 H33E 0.9100 . ?
N33 C62 1.46(2) . ?
C64 C63 1.49(3) . ?
C64 N32 1.36(2) . ?
C64 C65 1.33(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.50(2) . ?
C62 H62 1.0000 . ?
N32 C66 1.39(2) . ?
N31 H31 0.8800 . ?
N31 C66 1.32(2) . ?
N31 C65 1.36(2) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
N39 H39C 0.9100 . ?
N39 H39D 0.9100 . ?
N39 H39E 0.9100 . ?
N39 C74 1.43(2) . ?
C73 C74 1.540(16) . ?
C74 H74 1.0000 . ?
C74 C75 1.60(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.45(2) . ?
C76 N38 1.32(2) . ?
C76 C77 1.362(19) . ?
N38 C78 1.37(2) . ?
C78 H78 0.9500 . ?
C78 N37 1.36(2) . ?
C77 H77 0.9500 . ?
C77 N37 1.342(19) . ?
N37 H37 0.8800 . ?
O8W H8WA 0.8703 . ?
O8W H8WB 0.8704 . ?
O8W H8WC 0.8704 . ?
O8W H8WD 0.8702 . ?
O8W Gd17 1.948(14) . ?
O7WA H7WA 0.9064 . ?
O7WA H7WB 0.8417 . ?
Cl10 O47 1.37(2) . ?
Cl10 O48 1.30(2) . ?
Cl10 O45 1.33(2) . ?
Cl10 O46 1.349(18) . ?
Cl13 O54 1.42(2) . ?
Cl13 O56 1.41(2) . ?
Cl13 O55 1.52(2) . ?
Cl13 O53 1.47(2) . ?
Gd16 Gd17 3.80(2) . ?
Gd16 O6WB 2.51(2) . ?
Gd16 O7WB 2.43(2) . ?
Gd17 H8WC 2.4106 . ?
Gd17 H8WD 2.3827 . ?
O6WB H6WC 0.8699 . ?
O6WB H6WD 0.8701 . ?
O7WB H7WC 1.0247 . ?
O7WB H7WD 1.0146 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd9 Gd7 Gd4 147.996(14) . . ?
Gd5 Gd7 Gd4 62.916(11) . . ?
Gd5 Gd7 Gd9 140.838(13) . . ?
Cl1 Gd7 Gd4 54.46(4) . . ?
Cl1 Gd7 Gd9 109.85(4) . . ?
Cl1 Gd7 Gd5 109.31(4) . . ?
O5 Gd7 Gd4 100.58(14) . . ?
O5 Gd7 Gd9 110.87(14) . . ?
O5 Gd7 Gd5 44.15(15) . . ?
O5 Gd7 Cl1 121.65(15) . . ?
O11Q Gd7 Gd4 172.43(14) . . ?
O11Q Gd7 Gd9 38.92(13) . . ?
O11Q Gd7 Gd5 109.59(14) . . ?
O11Q Gd7 Cl1 130.89(16) . . ?
O11Q Gd7 O5 72.14(19) . . ?
O11Q Gd7 O17 66.8(2) . . ?
O11Q Gd7 O8Q 98.2(2) . . ?
O11Q Gd7 O10Q 73.68(19) . . ?
O11Q Gd7 O9Q 71.0(2) . . ?
O11Q Gd7 O5Q 136.7(2) . . ?
O11Q Gd7 O6Q 145.4(2) . . ?
O17 Gd7 Gd4 116.10(14) . . ?
O17 Gd7 Gd9 43.89(14) . . ?
O17 Gd7 Gd5 111.91(13) . . ?
O17 Gd7 Cl1 122.19(13) . . ?
O17 Gd7 O5 116.16(19) . . ?
O8Q Gd7 Gd4 76.61(14) . . ?
O8Q Gd7 Gd9 110.18(13) . . ?
O8Q Gd7 Gd5 38.73(13) . . ?
O8Q Gd7 Cl1 130.92(15) . . ?
O8Q Gd7 O5 66.6(2) . . ?
O8Q Gd7 O17 73.39(19) . . ?
O8Q Gd7 O10Q 137.75(19) . . ?
O8Q Gd7 O5Q 73.54(19) . . ?
O10Q Gd7 Gd4 113.88(13) . . ?
O10Q Gd7 Gd9 40.23(13) . . ?
O10Q Gd7 Gd5 174.79(13) . . ?
O10Q Gd7 Cl1 70.09(13) . . ?
O10Q Gd7 O5 140.8(2) . . ?
O10Q Gd7 O17 65.25(18) . . ?
O10Q Gd7 O5Q 139.65(18) . . ?
O9Q Gd7 Gd4 110.07(15) . . ?
O9Q Gd7 Gd9 82.87(14) . . ?
O9Q Gd7 Gd5 111.74(13) . . ?
O9Q Gd7 Cl1 67.50(15) . . ?
O9Q Gd7 O5 78.1(2) . . ?
O9Q Gd7 O17 126.8(2) . . ?
O9Q Gd7 O8Q 144.7(2) . . ?
O9Q Gd7 O10Q 73.00(19) . . ?
O9Q Gd7 O5Q 91.3(2) . . ?
O9Q Gd7 O6Q 135.9(2) . . ?
O5Q Gd7 Gd4 36.85(15) . . ?
O5Q Gd7 Gd9 173.72(15) . . ?
O5Q Gd7 Gd5 40.16(13) . . ?
O5Q Gd7 Cl1 69.57(14) . . ?
O5Q Gd7 O5 65.5(2) . . ?
O5Q Gd7 O17 142.0(2) . . ?
O6Q Gd7 Gd4 38.20(14) . . ?
O6Q Gd7 Gd9 112.65(13) . . ?
O6Q Gd7 Gd5 82.66(13) . . ?
O6Q Gd7 Cl1 68.36(14) . . ?
O6Q Gd7 O5 126.8(2) . . ?
O6Q Gd7 O17 78.64(19) . . ?
O6Q Gd7 O8Q 70.8(2) . . ?
O6Q Gd7 O10Q 92.40(18) . . ?
O6Q Gd7 O5Q 73.2(2) . . ?
Gd12 Gd10 Gd7 146.996(15) . . ?
Gd8 Gd10 Gd7 62.385(11) . . ?
Gd8 Gd10 Gd12 143.777(15) . . ?
Cl1 Gd10 Gd7 53.30(3) . . ?
Cl1 Gd10 Gd12 110.27(4) . . ?
Cl1 Gd10 Gd8 105.85(4) . . ?
O15 Gd10 Gd7 117.65(15) . . ?
O15 Gd10 Gd12 42.99(15) . . ?
O15 Gd10 Gd8 114.88(15) . . ?
O15 Gd10 Cl1 124.53(16) . . ?
O15 Gd10 O12Q 75.0(2) . . ?
O15 Gd10 O7 116.5(2) . . ?
O10Q Gd10 Gd7 37.91(12) . . ?
O10Q Gd10 Gd12 112.97(12) . . ?
O10Q Gd10 Gd8 81.81(12) . . ?
O10Q Gd10 Cl1 69.89(14) . . ?
O10Q Gd10 O15 80.13(19) . . ?
O10Q Gd10 O14Q 93.71(19) . . ?
O10Q Gd10 O12Q 70.2(2) . . ?
O10Q Gd10 O7 125.4(2) . . ?
O10Q Gd10 O9Q 73.31(19) . . ?
O10Q Gd10 O13Q 137.6(2) . . ?
O10Q Gd10 O15Q 145.9(2) . . ?
O14Q Gd10 Gd7 112.42(13) . . ?
O14Q Gd10 Gd12 40.75(13) . . ?
O14Q Gd10 Gd8 174.80(13) . . ?
O14Q Gd10 Cl1 69.94(14) . . ?
O14Q Gd10 O15 66.6(2) . . ?
O14Q Gd10 O12Q 140.5(2) . . ?
O14Q Gd10 O7 140.9(2) . . ?
O14Q Gd10 O9Q 136.4(2) . . ?
O12Q Gd10 Gd7 77.16(14) . . ?
O12Q Gd10 Gd12 111.61(14) . . ?
O12Q Gd10 Gd8 40.09(13) . . ?
O12Q Gd10 Cl1 130.45(15) . . ?
O12Q Gd10 O7 65.9(2) . . ?
O7 Gd10 Gd7 100.35(16) . . ?
O7 Gd10 Gd12 112.35(15) . . ?
O7 Gd10 Gd8 43.62(17) . . ?
O7 Gd10 Cl1 118.99(15) . . ?
O9Q Gd10 Gd7 37.32(14) . . ?
O9Q Gd10 Gd12 171.98(15) . . ?
O9Q Gd10 Gd8 39.70(14) . . ?
O9Q Gd10 Cl1 66.47(15) . . ?
O9Q Gd10 O15 145.0(2) . . ?
O9Q Gd10 O12Q 74.8(2) . . ?
O9Q Gd10 O7 65.2(2) . . ?
O13Q Gd10 Gd7 109.86(14) . . ?
O13Q Gd10 Gd12 83.02(14) . . ?
O13Q Gd10 Gd8 108.78(14) . . ?
O13Q Gd10 Cl1 67.68(16) . . ?
O13Q Gd10 O15 126.0(2) . . ?
O13Q Gd10 O14Q 72.8(2) . . ?
O13Q Gd10 O12Q 142.3(2) . . ?
O13Q Gd10 O7 76.4(2) . . ?
O13Q Gd10 O9Q 89.0(2) . . ?
O13Q Gd10 O15Q 70.3(2) . . ?
O15Q Gd10 Gd7 172.77(16) . . ?
O15Q Gd10 Gd12 39.92(16) . . ?
O15Q Gd10 Gd8 110.52(17) . . ?
O15Q Gd10 Cl1 131.06(18) . . ?
O15Q Gd10 O15 65.8(2) . . ?
O15Q Gd10 O14Q 74.7(2) . . ?
O15Q Gd10 O12Q 98.3(2) . . ?
O15Q Gd10 O7 72.6(2) . . ?
O15Q Gd10 O9Q 136.3(2) . . ?
Gd6 Gd4 Gd7 62.492(12) . . ?
Gd6 Gd4 Gd2 143.817(15) . . ?
Gd2 Gd4 Gd7 146.491(16) . . ?
Cl1 Gd4 Gd7 53.26(3) . . ?
Cl1 Gd4 Gd6 106.36(4) . . ?
Cl1 Gd4 Gd2 109.78(4) . . ?
O19 Gd4 Gd7 100.42(15) . . ?
O19 Gd4 Gd6 44.12(16) . . ?
O19 Gd4 Gd2 112.82(15) . . ?
O19 Gd4 Cl1 118.93(15) . . ?
O7Q Gd4 Gd7 76.79(15) . . ?
O7Q Gd4 Gd6 40.01(14) . . ?
O7Q Gd4 Gd2 111.67(14) . . ?
O7Q Gd4 Cl1 130.02(15) . . ?
O7Q Gd4 O19 67.2(2) . . ?
O7Q Gd4 O3 74.3(2) . . ?
O3 Gd4 Gd7 116.98(15) . . ?
O3 Gd4 Gd6 114.12(15) . . ?
O3 Gd4 Gd2 43.40(14) . . ?
O3 Gd4 Cl1 123.94(17) . . ?
O3 Gd4 O19 117.1(2) . . ?
O2Q Gd4 Gd7 109.79(14) . . ?
O2Q Gd4 Gd6 109.77(15) . . ?
O2Q Gd4 Gd2 82.95(13) . . ?
O2Q Gd4 Cl1 67.52(16) . . ?
O2Q Gd4 O19 76.5(2) . . ?
O2Q Gd4 O7Q 143.7(2) . . ?
O2Q Gd4 O3 126.3(2) . . ?
O2Q Gd4 O6Q 89.42(19) . . ?
O2Q Gd4 O1Q 73.1(2) . . ?
O5Q Gd4 Gd7 38.18(13) . . ?
O5Q Gd4 Gd6 82.22(14) . . ?
O5Q Gd4 Gd2 112.08(13) . . ?
O5Q Gd4 Cl1 69.36(14) . . ?
O5Q Gd4 O19 126.3(2) . . ?
O5Q Gd4 O7Q 70.1(2) . . ?
O5Q Gd4 O3 79.3(2) . . ?
O5Q Gd4 O2Q 136.9(2) . . ?
O5Q Gd4 O6Q 73.81(19) . . ?
O5Q Gd4 O1Q 92.4(2) . . ?
O5Q Gd4 O4Q 145.3(2) . . ?
O6Q Gd4 Gd7 37.54(14) . . ?
O6Q Gd4 Gd6 39.64(14) . . ?
O6Q Gd4 Gd2 172.37(13) . . ?
O6Q Gd4 Cl1 67.11(14) . . ?
O6Q Gd4 O19 64.8(2) . . ?
O6Q Gd4 O7Q 74.56(19) . . ?
O6Q Gd4 O3 144.21(19) . . ?
O1Q Gd4 Gd7 112.07(13) . . ?
O1Q Gd4 Gd6 174.32(14) . . ?
O1Q Gd4 Gd2 40.35(13) . . ?
O1Q Gd4 Cl1 69.91(14) . . ?
O1Q Gd4 O19 141.3(2) . . ?
O1Q Gd4 O7Q 139.2(2) . . ?
O1Q Gd4 O3 66.2(2) . . ?
O1Q Gd4 O6Q 137.00(19) . . ?
O4Q Gd4 Gd7 173.75(16) . . ?
O4Q Gd4 Gd6 111.41(16) . . ?
O4Q Gd4 Gd2 39.50(16) . . ?
O4Q Gd4 Cl1 130.50(16) . . ?
O4Q Gd4 O19 73.4(2) . . ?
O4Q Gd4 O7Q 99.4(2) . . ?
O4Q Gd4 O3 66.0(2) . . ?
O4Q Gd4 O2Q 70.3(2) . . ?
O4Q Gd4 O6Q 136.9(2) . . ?
O4Q Gd4 O1Q 74.1(2) . . ?
Gd7 Gd9 Gd10 59.319(10) . . ?
Gd7 Gd9 Gd8 60.586(11) . . ?
Gd8 Gd9 Gd10 55.361(10) . . ?
O11Q Gd9 Gd7 38.57(14) . . ?
O11Q Gd9 Gd10 73.67(15) . . ?
O11Q Gd9 Gd8 35.59(16) . . ?
O11Q Gd9 O17 65.41(19) . . ?
O11Q Gd9 O10Q 72.96(18) . . ?
O11Q Gd9 O12Q 68.7(2) . . ?
O11Q Gd9 O16 141.3(2) . . ?
O11Q Gd9 N17 136.1(2) . . ?
O11Q Gd9 N18 86.2(2) . . ?
O11Q Gd9 O26 73.0(3) . . ?
O11Q Gd9 O4W 136.2(3) . . ?
O17 Gd9 Gd7 42.47(12) . . ?
O17 Gd9 Gd10 95.66(12) . . ?
O17 Gd9 Gd8 98.52(12) . . ?
O17 Gd9 N17 70.7(2) . . ?
O10Q Gd9 Gd7 39.79(12) . . ?
O10Q Gd9 Gd10 34.21(13) . . ?
O10Q Gd9 Gd8 75.23(12) . . ?
O10Q Gd9 O17 63.91(18) . . ?
O10Q Gd9 O16 86.2(2) . . ?
O10Q Gd9 N17 88.8(2) . . ?
O10Q Gd9 N18 126.9(2) . . ?
O10Q Gd9 O26 141.2(2) . . ?
O10Q Gd9 O4W 149.2(2) . . ?
O12Q Gd9 Gd7 79.01(14) . . ?
O12Q Gd9 Gd10 36.48(15) . . ?
O12Q Gd9 Gd8 34.83(13) . . ?
O12Q Gd9 O17 121.45(19) . . ?
O12Q Gd9 O10Q 69.42(19) . . ?
O12Q Gd9 O16 73.6(2) . . ?
O12Q Gd9 N17 141.4(2) . . ?
O12Q Gd9 N18 145.3(2) . . ?
O12Q Gd9 O26 81.3(3) . . ?
O12Q Gd9 O4W 108.0(4) . . ?
O16 Gd9 Gd7 125.49(16) . . ?
O16 Gd9 Gd10 70.98(17) . . ?
O16 Gd9 Gd8 108.22(18) . . ?
O16 Gd9 O17 133.0(2) . . ?
O16 Gd9 N17 73.5(3) . . ?
O16 Gd9 N18 131.6(2) . . ?
O16 Gd9 O26 109.8(3) . . ?
N17 Gd9 Gd7 104.73(19) . . ?
N17 Gd9 Gd10 112.2(2) . . ?
N17 Gd9 Gd8 163.67(19) . . ?
N18 Gd9 Gd7 96.48(18) . . ?
N18 Gd9 Gd10 155.74(18) . . ?
N18 Gd9 Gd8 113.53(19) . . ?
N18 Gd9 O17 63.0(2) . . ?
N18 Gd9 N17 73.3(3) . . ?
O26 Gd9 Gd7 111.3(2) . . ?
O26 Gd9 Gd10 116.6(2) . . ?
O26 Gd9 Gd8 66.25(19) . . ?
O26 Gd9 O17 116.2(3) . . ?
O26 Gd9 N17 129.2(3) . . ?
O26 Gd9 N18 68.3(3) . . ?
O4W Gd9 Gd7 169.8(2) . . ?
O4W Gd9 Gd10 130.6(3) . . ?
O4W Gd9 Gd8 121.1(3) . . ?
O4W Gd9 O17 130.2(3) . . ?
O4W Gd9 O16 64.5(3) . . ?
O4W Gd9 N17 74.7(4) . . ?
O4W Gd9 N18 73.5(3) . . ?
O4W Gd9 O26 63.6(3) . . ?
Gd7 Gd5 Gd4 59.530(10) . . ?
Gd7 Gd5 Gd6 60.878(11) . . ?
Gd4 Gd5 Gd6 55.915(11) . . ?
O5 Gd5 Gd7 42.76(13) . . ?
O5 Gd5 Gd4 96.27(13) . . ?
O5 Gd5 Gd6 98.76(14) . . ?
O8Q Gd5 Gd7 38.96(14) . . ?
O8Q Gd5 Gd4 74.10(14) . . ?
O8Q Gd5 Gd6 35.45(16) . . ?
O8Q Gd5 O5 65.6(2) . . ?
O8Q Gd5 O7Q 68.6(2) . . ?
O8Q Gd5 O5Q 73.69(19) . . ?
O8Q Gd5 O4 141.2(2) . . ?
O8Q Gd5 N9 84.9(2) . . ?
O8Q Gd5 N8 135.4(3) . . ?
O8Q Gd5 O23 76.2(3) . . ?
O8Q Gd5 O2W 138.2(3) . . ?
O7Q Gd5 Gd7 78.85(14) . . ?
O7Q Gd5 Gd4 36.35(15) . . ?
O7Q Gd5 Gd6 34.94(15) . . ?
O7Q Gd5 O5 121.60(19) . . ?
O7Q Gd5 O5Q 69.5(2) . . ?
O7Q Gd5 O4 72.9(2) . . ?
O7Q Gd5 N9 144.7(3) . . ?
O7Q Gd5 N8 140.6(3) . . ?
O7Q Gd5 O23 79.7(3) . . ?
O7Q Gd5 O2W 114.7(3) . . ?
O5Q Gd5 Gd7 40.09(12) . . ?
O5Q Gd5 Gd4 34.40(15) . . ?
O5Q Gd5 Gd6 76.01(15) . . ?
O5Q Gd5 O5 64.45(19) . . ?
O5Q Gd5 O4 89.0(2) . . ?
O5Q Gd5 N9 126.0(2) . . ?
O5Q Gd5 N8 86.9(3) . . ?
O5Q Gd5 O23 142.9(2) . . ?
O5Q Gd5 O2W 148.0(3) . . ?
O4 Gd5 Gd7 128.29(16) . . ?
O4 Gd5 Gd4 72.40(16) . . ?
O4 Gd5 Gd6 107.3(2) . . ?
O4 Gd5 O5 136.9(2) . . ?
O4 Gd5 N9 131.8(2) . . ?
O4 Gd5 N8 75.8(3) . . ?
O4 Gd5 O23 101.4(4) . . ?
O4 Gd5 O2W 64.2(3) . . ?
N9 Gd5 Gd7 95.19(17) . . ?
N9 Gd5 Gd4 154.65(17) . . ?
N9 Gd5 Gd6 112.3(2) . . ?
N9 Gd5 O5 61.6(2) . . ?
N8 Gd5 Gd7 103.3(2) . . ?
N8 Gd5 Gd4 110.8(2) . . ?
N8 Gd5 Gd6 162.4(2) . . ?
N8 Gd5 O5 69.7(3) . . ?
N8 Gd5 N9 74.7(3) . . ?
O23 Gd5 Gd7 115.1(3) . . ?
O23 Gd5 Gd4 115.6(2) . . ?
O23 Gd5 Gd6 66.89(19) . . ?
O23 Gd5 O5 120.4(3) . . ?
O23 Gd5 N9 71.4(3) . . ?
O23 Gd5 N8 130.1(3) . . ?
O23 Gd5 O2W 64.3(3) . . ?
O2W Gd5 Gd7 165.2(2) . . ?
O2W Gd5 Gd4 134.9(2) . . ?
O2W Gd5 Gd6 126.8(3) . . ?
O2W Gd5 O5 123.5(3) . . ?
O2W Gd5 N9 70.4(3) . . ?
O2W Gd5 N8 70.5(4) . . ?
Gd3 Gd1 Gd14 142.67(8) . . ?
Gd3 Gd1 Gd16 146.36(19) . . ?
Cl1 Gd1 Gd3 106.50(4) . . ?
Cl1 Gd1 Gd14 110.51(9) . . ?
Cl1 Gd1 Gd16 107.14(19) . . ?
O2Q Gd1 Gd3 39.88(14) . . ?
O2Q Gd1 Gd14 170.40(16) . . ?
O2Q Gd1 Cl1 66.92(15) . . ?
O2Q Gd1 O1 144.7(2) . . ?
O2Q Gd1 O3Q 74.7(2) . . ?
O2Q Gd1 O11 65.0(2) . . ?
O2Q Gd1 Gd16 172.51(15) . . ?
O1 Gd1 Gd3 115.83(18) . . ?
O1 Gd1 Gd14 44.81(18) . . ?
O1 Gd1 Cl1 122.12(19) . . ?
O1 Gd1 O3Q 75.8(2) . . ?
O1 Gd1 O11 118.5(3) . . ?
O1 Gd1 Gd16 42.1(2) . . ?
O1Q Gd1 Gd3 81.66(15) . . ?
O1Q Gd1 Gd14 115.68(18) . . ?
O1Q Gd1 Cl1 69.59(13) . . ?
O1Q Gd1 O2Q 72.7(2) . . ?
O1Q Gd1 O1 79.2(2) . . ?
O1Q Gd1 O3Q 69.7(2) . . ?
O1Q Gd1 O11 124.7(2) . . ?
O1Q Gd1 O17Q 93.9(2) . . ?
O1Q Gd1 O20Q 146.2(2) . . ?
O1Q Gd1 Gd16 110.1(3) . . ?
O3Q Gd1 Gd3 40.16(17) . . ?
O3Q Gd1 Gd14 112.09(18) . . ?
O3Q Gd1 Cl1 130.32(16) . . ?
O3Q Gd1 O11 66.0(2) . . ?
O3Q Gd1 Gd16 112.78(18) . . ?
O11 Gd1 Gd3 43.04(17) . . ?
O11 Gd1 Gd14 110.7(2) . . ?
O11 Gd1 Cl1 119.39(18) . . ?
O11 Gd1 Gd16 116.5(4) . . ?
O17Q Gd1 Gd3 174.38(15) . . ?
O17Q Gd1 Gd14 42.67(17) . . ?
O17Q Gd1 Cl1 68.52(15) . . ?
O17Q Gd1 O2Q 135.4(2) . . ?
O17Q Gd1 O1 66.4(2) . . ?
O17Q Gd1 O3Q 141.2(2) . . ?
O17Q Gd1 O11 141.3(2) . . ?
O17Q Gd1 Gd16 38.7(3) . . ?
O18Q Gd1 Gd3 109.07(18) . . ?
O18Q Gd1 Gd14 81.3(2) . . ?
O18Q Gd1 Cl1 67.42(15) . . ?
O18Q Gd1 O2Q 89.2(2) . . ?
O18Q Gd1 O1 126.1(2) . . ?
O18Q Gd1 O1Q 137.0(2) . . ?
O18Q Gd1 O3Q 143.2(2) . . ?
O18Q Gd1 O11 77.2(2) . . ?
O18Q Gd1 O17Q 71.8(2) . . ?
O18Q Gd1 O20Q 70.2(2) . . ?
O18Q Gd1 Gd16 84.1(2) . . ?
O20Q Gd1 Gd3 111.2(2) . . ?
O20Q Gd1 Gd14 37.1(2) . . ?
O20Q Gd1 Cl1 130.2(2) . . ?
O20Q Gd1 O2Q 137.1(3) . . ?
O20Q Gd1 O1 67.0(3) . . ?
O20Q Gd1 O3Q 99.4(3) . . ?
O20Q Gd1 O11 73.7(3) . . ?
O20Q Gd1 O17Q 74.4(3) . . ?
O20Q Gd1 Gd16 43.0(4) . . ?
Gd11 Gd13 Gd10 62.460(13) . . ?
Gd11 Gd13 Gd15 147.87(6) . . ?
Gd11 Gd13 Gd17 143.37(17) . . ?
Gd15 Gd13 Gd10 141.76(11) . . ?
O14Q Gd13 Gd10 37.22(13) . . ?
O14Q Gd13 Gd11 81.95(14) . . ?
O14Q Gd13 Gd15 108.96(18) . . ?
O14Q Gd13 O13 78.0(2) . . ?
O14Q Gd13 O16Q 70.0(2) . . ?
O14Q Gd13 O18Q 91.8(2) . . ?
O14Q Gd13 O9 125.1(2) . . ?
O14Q Gd13 O19Q 144.5(2) . . ?
O14Q Gd13 Gd17 116.7(3) . . ?
O13Q Gd13 Gd10 36.98(14) . . ?
O13Q Gd13 Gd11 40.29(14) . . ?
O13Q Gd13 Gd15 171.21(15) . . ?
O13Q Gd13 O14Q 72.6(2) . . ?
O13Q Gd13 O13 144.5(2) . . ?
O13Q Gd13 O16Q 75.6(2) . . ?
O13Q Gd13 O18Q 132.7(2) . . ?
O13Q Gd13 O9 65.8(2) . . ?
O13Q Gd13 O19Q 139.7(2) . . ?
O13Q Gd13 Gd17 168.70(19) . . ?
O13 Gd13 Gd10 115.03(17) . . ?
O13 Gd13 Gd11 116.77(18) . . ?
O13 Gd13 Gd15 42.24(18) . . ?
O13 Gd13 O16Q 76.0(2) . . ?
O13 Gd13 O9 119.8(2) . . ?
O13 Gd13 Gd17 46.8(2) . . ?
O17Q Gd13 Gd10 110.49(16) . . ?
O17Q Gd13 Gd11 109.37(19) . . ?
O17Q Gd13 Gd15 83.61(19) . . ?
O17Q Gd13 O14Q 137.0(2) . . ?
O17Q Gd13 O13Q 89.6(2) . . ?
O17Q Gd13 O13 125.8(2) . . ?
O17Q Gd13 O16Q 143.7(2) . . ?
O17Q Gd13 O18Q 71.8(2) . . ?
O17Q Gd13 O9 77.5(2) . . ?
O17Q Gd13 O19Q 70.3(2) . . ?
O17Q Gd13 Gd17 79.2(2) . . ?
O16Q Gd13 Gd10 76.82(16) . . ?
O16Q Gd13 Gd11 40.81(17) . . ?
O16Q Gd13 Gd15 113.14(17) . . ?
O16Q Gd13 O9 66.3(2) . . ?
O16Q Gd13 Gd17 112.97(18) . . ?
O18Q Gd13 Gd10 109.43(16) . . ?
O18Q Gd13 Gd11 171.84(16) . . ?
O18Q Gd13 Gd15 39.56(15) . . ?
O18Q Gd13 O13 66.5(2) . . ?
O18Q Gd13 O16Q 141.2(2) . . ?
O18Q Gd13 O9 143.0(2) . . ?
O18Q Gd13 O19Q 74.8(3) . . ?
O18Q Gd13 Gd17 44.6(2) . . ?
O9 Gd13 Gd10 100.28(19) . . ?
O9 Gd13 Gd11 43.15(19) . . ?
O9 Gd13 Gd15 117.7(2) . . ?
O9 Gd13 Gd17 110.0(3) . . ?
O19Q Gd13 Gd10 175.8(2) . . ?
O19Q Gd13 Gd11 113.29(19) . . ?
O19Q Gd13 Gd15 42.1(2) . . ?
O19Q Gd13 O13 66.5(3) . . ?
O19Q Gd13 O16Q 100.0(2) . . ?
O19Q Gd13 O9 75.7(3) . . ?
O19Q Gd13 Gd17 34.3(3) . . ?
Gd17 Gd13 Gd10 149.6(2) . . ?
Gd10 Gd12 Gd13 59.676(10) . . ?
Gd10 Gd12 Gd11 60.812(11) . . ?
Gd11 Gd12 Gd13 54.795(12) . . ?
O15 Gd12 Gd10 40.98(13) . . ?
O15 Gd12 Gd13 96.00(14) . . ?
O15 Gd12 Gd11 96.40(14) . . ?
O15 Gd12 N29 70.9(2) . . ?
O15 Gd12 N30 62.4(2) . . ?
O14Q Gd12 Gd10 39.68(13) . . ?
O14Q Gd12 Gd13 34.86(14) . . ?
O14Q Gd12 Gd11 75.18(14) . . ?
O14Q Gd12 O15 64.3(2) . . ?
O14Q Gd12 O14 85.3(2) . . ?
O14Q Gd12 O5W 147.7(3) . . ?
O14Q Gd12 N29 87.3(2) . . ?
O14Q Gd12 O28 140.5(2) . . ?
O14Q Gd12 N30 126.7(2) . . ?
O15Q Gd12 Gd10 39.47(15) . . ?
O15Q Gd12 Gd13 73.30(16) . . ?
O15Q Gd12 Gd11 34.81(17) . . ?
O15Q Gd12 O15 63.9(2) . . ?
O15Q Gd12 O14Q 73.3(2) . . ?
O15Q Gd12 O14 141.7(3) . . ?
O15Q Gd12 O16Q 68.4(2) . . ?
O15Q Gd12 O5W 137.8(3) . . ?
O15Q Gd12 N29 134.9(2) . . ?
O15Q Gd12 O28 73.6(3) . . ?
O15Q Gd12 N30 86.5(3) . . ?
O14 Gd12 Gd10 124.67(17) . . ?
O14 Gd12 Gd13 71.11(18) . . ?
O14 Gd12 Gd11 109.6(2) . . ?
O14 Gd12 O15 133.4(2) . . ?
O14 Gd12 O5W 64.3(3) . . ?
O14 Gd12 N29 73.2(3) . . ?
O14 Gd12 O28 108.6(3) . . ?
O14 Gd12 N30 131.3(3) . . ?
O16Q Gd12 Gd10 79.64(15) . . ?
O16Q Gd12 Gd13 36.08(16) . . ?
O16Q Gd12 Gd11 35.06(18) . . ?
O16Q Gd12 O15 120.6(2) . . ?
O16Q Gd12 O14Q 69.8(2) . . ?
O16Q Gd12 O14 74.6(3) . . ?
O16Q Gd12 O5W 109.2(3) . . ?
O16Q Gd12 N29 141.7(3) . . ?
O16Q Gd12 O28 78.5(3) . . ?
O16Q Gd12 N30 145.3(3) . . ?
O5W Gd12 Gd10 169.6(2) . . ?
O5W Gd12 Gd13 130.7(2) . . ?
O5W Gd12 Gd11 123.5(2) . . ?
O5W Gd12 O15 129.7(3) . . ?
O5W Gd12 N29 74.3(3) . . ?
O5W Gd12 N30 73.4(3) . . ?
N29 Gd12 Gd10 102.30(18) . . ?
N29 Gd12 Gd13 112.1(2) . . ?
N29 Gd12 Gd11 161.77(18) . . ?
O28 Gd12 Gd10 113.0(2) . . ?
O28 Gd12 Gd13 113.7(2) . . ?
O28 Gd12 Gd11 65.4(2) . . ?
O28 Gd12 O15 117.4(3) . . ?
O28 Gd12 O5W 65.0(3) . . ?
O28 Gd12 N29 131.8(3) . . ?
O28 Gd12 N30 71.5(3) . . ?
N30 Gd12 Gd10 96.21(18) . . ?
N30 Gd12 Gd13 155.77(18) . . ?
N30 Gd12 Gd11 113.5(2) . . ?
N30 Gd12 N29 73.0(3) . . ?
Gd7 Gd6 Gd5 56.795(11) . . ?
Gd4 Gd6 Gd7 60.185(11) . . ?
Gd4 Gd6 Gd5 61.869(11) . . ?
O8Q Gd6 Gd7 36.06(13) . . ?
O8Q Gd6 Gd4 78.63(13) . . ?
O8Q Gd6 Gd5 34.68(13) . . ?
O8Q Gd6 O19 121.9(2) . . ?
O8Q Gd6 O18 73.1(2) . . ?
O8Q Gd6 N20 140.7(3) . . ?
O8Q Gd6 N21 142.5(3) . . ?
O8Q Gd6 O3W 121.0(5) . . ?
O19 Gd6 Gd7 97.53(14) . . ?
O19 Gd6 Gd4 43.24(15) . . ?
O19 Gd6 Gd5 99.75(15) . . ?
O19 Gd6 O3W 117.1(5) . . ?
O7Q Gd6 Gd7 75.48(15) . . ?
O7Q Gd6 Gd4 40.93(14) . . ?
O7Q Gd6 Gd5 35.07(16) . . ?
O7Q Gd6 O8Q 67.9(2) . . ?
O7Q Gd6 O19 67.2(2) . . ?
O7Q Gd6 O18 141.0(2) . . ?
O7Q Gd6 N20 138.5(3) . . ?
O7Q Gd6 N21 84.1(3) . . ?
O7Q Gd6 O3W 138.6(5) . . ?
O6Q Gd6 Gd7 35.60(14) . . ?
O6Q Gd6 Gd4 40.37(13) . . ?
O6Q Gd6 Gd5 77.93(14) . . ?
O6Q Gd6 O8Q 70.22(19) . . ?
O6Q Gd6 O19 64.68(19) . . ?
O6Q Gd6 O7Q 76.1(2) . . ?
O6Q Gd6 O18 92.7(2) . . ?
O6Q Gd6 N20 87.2(4) . . ?
O6Q Gd6 N21 128.0(3) . . ?
O6Q Gd6 O3W 145.0(5) . . ?
O18 Gd6 Gd7 74.25(15) . . ?
O18 Gd6 Gd4 131.74(15) . . ?
O18 Gd6 Gd5 106.45(16) . . ?
O18 Gd6 O19 140.8(2) . . ?
O18 Gd6 N20 76.3(3) . . ?
O18 Gd6 N21 129.0(3) . . ?
O18 Gd6 O3W 63.6(5) . . ?
O24 Gd6 Gd7 113.9(2) . . ?
O24 Gd6 Gd4 127.0(2) . . ?
O24 Gd6 Gd5 72.1(2) . . ?
O24 Gd6 O8Q 78.0(3) . . ?
O24 Gd6 O19 132.1(3) . . ?
O24 Gd6 O7Q 86.1(3) . . ?
O24 Gd6 O6Q 147.6(3) . . ?
O24 Gd6 O18 84.3(3) . . ?
O24 Gd6 N20 122.9(4) . . ?
O24 Gd6 N21 75.4(4) . . ?
O24 Gd6 O3W 60.1(5) . . ?
N20 Gd6 Gd7 111.4(3) . . ?
N20 Gd6 Gd4 105.0(3) . . ?
N20 Gd6 Gd5 165.0(3) . . ?
N20 Gd6 O19 71.3(3) . . ?
N20 Gd6 N21 76.7(4) . . ?
N20 Gd6 O3W 63.1(5) . . ?
N21 Gd6 Gd7 156.6(2) . . ?
N21 Gd6 Gd4 96.8(2) . . ?
N21 Gd6 Gd5 110.6(3) . . ?
N21 Gd6 O19 63.4(3) . . ?
N21 Gd6 O3W 65.7(6) . . ?
O3W Gd6 Gd7 137.7(5) . . ?
O3W Gd6 Gd4 160.0(5) . . ?
O3W Gd6 Gd5 131.6(4) . . ?
Gd4 Gd2 Gd1 59.618(10) . . ?
Gd4 Gd2 Gd3 60.744(11) . . ?
Gd3 Gd2 Gd1 54.916(12) . . ?
O3 Gd2 Gd4 41.73(13) . . ?
O3 Gd2 Gd1 96.31(13) . . ?
O3 Gd2 Gd3 97.25(15) . . ?
O3 Gd2 N5 70.1(3) . . ?
O3 Gd2 N6 61.8(2) . . ?
O1Q Gd2 Gd4 39.74(14) . . ?
O1Q Gd2 Gd1 34.76(14) . . ?
O1Q Gd2 Gd3 75.23(15) . . ?
O1Q Gd2 O3 64.5(2) . . ?
O1Q Gd2 O3Q 69.3(2) . . ?
O1Q Gd2 O2 85.6(2) . . ?
O1Q Gd2 O1W 147.8(3) . . ?
O1Q Gd2 O21 140.9(2) . . ?
O1Q Gd2 N5 88.4(2) . . ?
O1Q Gd2 N6 126.4(2) . . ?
O4Q Gd2 Gd4 39.10(15) . . ?
O4Q Gd2 Gd1 73.38(15) . . ?
O4Q Gd2 Gd3 35.09(15) . . ?
O4Q Gd2 O3 64.5(2) . . ?
O4Q Gd2 O1Q 73.2(2) . . ?
O4Q Gd2 O3Q 68.1(2) . . ?
O4Q Gd2 O2 141.1(2) . . ?
O4Q Gd2 O1W 138.5(3) . . ?
O4Q Gd2 O21 75.1(2) . . ?
O4Q Gd2 N5 134.6(3) . . ?
O4Q Gd2 N6 84.8(3) . . ?
O3Q Gd2 Gd4 78.96(15) . . ?
O3Q Gd2 Gd1 35.83(16) . . ?
O3Q Gd2 Gd3 34.68(17) . . ?
O3Q Gd2 O3 120.7(2) . . ?
O3Q Gd2 O2 74.0(3) . . ?
O3Q Gd2 O1W 111.8(3) . . ?
O3Q Gd2 O21 78.0(3) . . ?
O3Q Gd2 N5 142.9(3) . . ?
O3Q Gd2 N6 143.9(3) . . ?
O2 Gd2 Gd4 124.95(18) . . ?
O2 Gd2 Gd1 70.77(18) . . ?
O2 Gd2 Gd3 108.6(2) . . ?
O2 Gd2 O3 133.9(3) . . ?
O2 Gd2 N5 75.0(3) . . ?
O2 Gd2 N6 133.3(3) . . ?
O1W Gd2 Gd4 168.0(2) . . ?
O1W Gd2 Gd1 132.3(2) . . ?
O1W Gd2 Gd3 125.2(2) . . ?
O1W Gd2 O3 127.2(2) . . ?
O1W Gd2 O2 65.1(3) . . ?
O1W Gd2 N5 72.0(3) . . ?
O1W Gd2 N6 72.9(3) . . ?
O21 Gd2 Gd4 114.1(2) . . ?
O21 Gd2 Gd1 113.3(2) . . ?
O21 Gd2 Gd3 65.63(19) . . ?
O21 Gd2 O3 119.5(3) . . ?
O21 Gd2 O2 105.9(3) . . ?
O21 Gd2 O1W 65.0(3) . . ?
O21 Gd2 N5 130.6(3) . . ?
O21 Gd2 N6 72.0(3) . . ?
N5 Gd2 Gd4 102.95(18) . . ?
N5 Gd2 Gd1 113.2(2) . . ?
N5 Gd2 Gd3 162.68(18) . . ?
N6 Gd2 Gd4 95.22(18) . . ?
N6 Gd2 Gd1 154.62(19) . . ?
N6 Gd2 Gd3 112.0(3) . . ?
N6 Gd2 N5 73.3(4) . . ?
Gd7 Gd8 Gd9 57.015(10) . . ?
Gd10 Gd8 Gd7 60.578(11) . . ?
Gd10 Gd8 Gd9 62.513(11) . . ?
O11Q Gd8 Gd7 35.98(14) . . ?
O11Q Gd8 Gd10 79.34(13) . . ?
O11Q Gd8 Gd9 35.09(13) . . ?
O11Q Gd8 O7 123.9(2) . . ?
O11Q Gd8 O6 74.4(2) . . ?
O11Q Gd8 N12 140.5(3) . . ?
O11Q Gd8 N11 145.0(3) . . ?
O12Q Gd8 Gd7 76.56(15) . . ?
O12Q Gd8 Gd10 41.68(15) . . ?
O12Q Gd8 Gd9 35.76(16) . . ?
O12Q Gd8 O11Q 69.1(2) . . ?
O12Q Gd8 O7 67.7(2) . . ?
O12Q Gd8 O6 143.4(2) . . ?
O12Q Gd8 N12 82.1(3) . . ?
O12Q Gd8 N11 140.2(3) . . ?
O7 Gd8 Gd7 99.46(15) . . ?
O7 Gd8 Gd10 44.51(15) . . ?
O7 Gd8 Gd9 101.04(14) . . ?
O7 Gd8 N12 63.4(3) . . ?
O7 Gd8 N11 73.3(3) . . ?
O9Q Gd8 Gd7 35.69(15) . . ?
O9Q Gd8 Gd10 40.60(14) . . ?
O9Q Gd8 Gd9 78.36(14) . . ?
O9Q Gd8 O11Q 70.3(2) . . ?
O9Q Gd8 O12Q 77.1(2) . . ?
O9Q Gd8 O7 66.5(2) . . ?
O9Q Gd8 O6 93.4(2) . . ?
O9Q Gd8 N12 129.8(3) . . ?
O9Q Gd8 N11 94.9(3) . . ?
O6 Gd8 Gd7 75.62(17) . . ?
O6 Gd8 Gd10 133.02(17) . . ?
O6 Gd8 Gd9 107.91(18) . . ?
O6 Gd8 O7 140.5(2) . . ?
O6 Gd8 N12 127.6(3) . . ?
O6 Gd8 N11 75.1(3) . . ?
O25 Gd8 Gd7 114.1(2) . . ?
O25 Gd8 Gd10 129.37(19) . . ?
O25 Gd8 Gd9 73.41(19) . . ?
O25 Gd8 O11Q 78.5(3) . . ?
O25 Gd8 O12Q 87.8(2) . . ?
O25 Gd8 O7 132.5(3) . . ?
O25 Gd8 O9Q 148.5(3) . . ?
O25 Gd8 O6 82.3(3) . . ?
O25 Gd8 N12 73.8(4) . . ?
O25 Gd8 N11 113.8(4) . . ?
N12 Gd8 Gd7 156.8(2) . . ?
N12 Gd8 Gd10 97.1(2) . . ?
N12 Gd8 Gd9 108.6(3) . . ?
N11 Gd8 Gd7 118.6(3) . . ?
N11 Gd8 Gd10 110.4(3) . . ?
N11 Gd8 Gd9 172.7(3) . . ?
N11 Gd8 N12 73.4(4) . . ?
Gd4 Gd3 Gd2 56.834(11) . . ?
Gd1 Gd3 Gd4 61.126(11) . . ?
Gd1 Gd3 Gd2 63.061(13) . . ?
O2Q Gd3 Gd4 35.74(14) . . ?
O2Q Gd3 Gd1 40.96(15) . . ?
O2Q Gd3 Gd2 78.41(15) . . ?
O2Q Gd3 O4Q 70.5(2) . . ?
O2Q Gd3 O3Q 77.1(2) . . ?
O2Q Gd3 O11 66.9(2) . . ?
O2Q Gd3 O20 93.1(2) . . ?
O2Q Gd3 N23 93.8(3) . . ?
O2Q Gd3 N24 130.2(3) . . ?
O4Q Gd3 Gd4 36.00(14) . . ?
O4Q Gd3 Gd1 80.30(16) . . ?
O4Q Gd3 Gd2 35.24(16) . . ?
O4Q Gd3 O11 124.8(2) . . ?
O4Q Gd3 O20 74.6(3) . . ?
O4Q Gd3 N23 145.5(4) . . ?
O4Q Gd3 N24 139.9(3) . . ?
O3Q Gd3 Gd4 76.36(16) . . ?
O3Q Gd3 Gd1 41.74(16) . . ?
O3Q Gd3 Gd2 35.83(17) . . ?
O3Q Gd3 O4Q 69.4(2) . . ?
O3Q Gd3 O11 68.3(3) . . ?
O3Q Gd3 O20 143.9(3) . . ?
O3Q Gd3 N23 138.6(4) . . ?
O3Q Gd3 N24 81.8(3) . . ?
O11 Gd3 Gd4 99.98(17) . . ?
O11 Gd3 Gd1 44.55(17) . . ?
O11 Gd3 Gd2 101.80(18) . . ?
O11 Gd3 N23 71.0(4) . . ?
O11 Gd3 N24 63.4(3) . . ?
O20 Gd3 Gd4 75.87(18) . . ?
O20 Gd3 Gd1 133.33(17) . . ?
O20 Gd3 Gd2 108.5(2) . . ?
O20 Gd3 O11 139.4(3) . . ?
O20 Gd3 N23 75.8(4) . . ?
O20 Gd3 N24 127.6(3) . . ?
O22 Gd3 Gd4 113.8(2) . . ?
O22 Gd3 Gd1 130.1(2) . . ?
O22 Gd3 Gd2 73.71(19) . . ?
O22 Gd3 O2Q 148.5(2) . . ?
O22 Gd3 O4Q 78.2(2) . . ?
O22 Gd3 O3Q 88.5(3) . . ?
O22 Gd3 O11 133.1(3) . . ?
O22 Gd3 O20 82.2(3) . . ?
O22 Gd3 N23 114.9(4) . . ?
O22 Gd3 N24 73.6(3) . . ?
N23 Gd3 Gd4 118.4(3) . . ?
N23 Gd3 Gd1 108.3(3) . . ?
N23 Gd3 Gd2 171.1(3) . . ?
N23 Gd3 N24 73.7(4) . . ?
N24 Gd3 Gd4 156.5(3) . . ?
N24 Gd3 Gd1 96.6(3) . . ?
N24 Gd3 Gd2 108.1(3) . . ?
Gd10 Gd11 Gd12 56.776(11) . . ?
Gd13 Gd11 Gd10 61.198(12) . . ?
Gd13 Gd11 Gd12 63.117(13) . . ?
O13Q Gd11 Gd10 35.88(15) . . ?
O13Q Gd11 Gd13 40.80(15) . . ?
O13Q Gd11 Gd12 78.35(14) . . ?
O13Q Gd11 O15Q 70.8(2) . . ?
O13Q Gd11 O16Q 77.4(2) . . ?
O13Q Gd11 O9 66.1(2) . . ?
O13Q Gd11 O8 94.2(2) . . ?
O13Q Gd11 N15 130.5(3) . . ?
O13Q Gd11 N14 94.3(3) . . ?
O15Q Gd11 Gd10 36.09(15) . . ?
O15Q Gd11 Gd13 80.68(16) . . ?
O15Q Gd11 Gd12 35.45(16) . . ?
O15Q Gd11 O16Q 69.5(2) . . ?
O15Q Gd11 O9 123.7(2) . . ?
O15Q Gd11 O8 73.5(2) . . ?
O15Q Gd11 N15 141.6(3) . . ?
O15Q Gd11 N14 143.3(4) . . ?
O16Q Gd11 Gd10 76.57(16) . . ?
O16Q Gd11 Gd13 42.29(16) . . ?
O16Q Gd11 Gd12 35.61(18) . . ?
O16Q Gd11 O9 67.3(3) . . ?
O16Q Gd11 O8 142.8(3) . . ?
O16Q Gd11 N15 83.6(4) . . ?
O16Q Gd11 N14 141.4(4) . . ?
O9 Gd11 Gd10 99.03(16) . . ?
O9 Gd11 Gd13 43.07(18) . . ?
O9 Gd11 Gd12 100.3(2) . . ?
O9 Gd11 N15 64.4(3) . . ?
O9 Gd11 N14 74.9(4) . . ?
O27 Gd11 Gd10 114.5(2) . . ?
O27 Gd11 Gd13 130.5(2) . . ?
O27 Gd11 Gd12 74.3(2) . . ?
O27 Gd11 O13Q 149.2(2) . . ?
O27 Gd11 O15Q 78.8(3) . . ?
O27 Gd11 O16Q 88.2(3) . . ?
O27 Gd11 O9 132.5(3) . . ?
O27 Gd11 O8 80.9(3) . . ?
O27 Gd11 N15 73.3(4) . . ?
O27 Gd11 N14 113.2(4) . . ?
O8 Gd11 Gd10 75.99(18) . . ?
O8 Gd11 Gd13 134.06(18) . . ?
O8 Gd11 Gd12 107.39(18) . . ?
O8 Gd11 O9 141.9(3) . . ?
O8 Gd11 N15 125.8(4) . . ?
O8 Gd11 N14 74.5(4) . . ?
N15 Gd11 Gd10 158.2(3) . . ?
N15 Gd11 Gd13 97.9(3) . . ?
N15 Gd11 Gd12 110.1(3) . . ?
N14 Gd11 Gd10 117.7(3) . . ?
N14 Gd11 Gd13 110.1(3) . . ?
N14 Gd11 Gd12 172.4(3) . . ?
N14 Gd11 N15 73.4(4) . . ?
Gd1 Gd14 Gd13 60.42(7) . . ?
Gd1 Gd14 Gd15 61.65(9) . . ?
Gd15 Gd14 Gd13 55.59(8) . . ?
O1 Gd14 Gd1 41.39(17) . . ?
O1 Gd14 Gd13 95.16(19) . . ?
O1 Gd14 Gd15 99.2(2) . . ?
O1 Gd14 N2 66.9(4) . . ?
O17Q Gd14 Gd1 40.66(19) . . ?
O17Q Gd14 Gd13 35.09(16) . . ?
O17Q Gd14 Gd15 76.5(2) . . ?
O17Q Gd14 O1 62.6(2) . . ?
O17Q Gd14 N2 79.7(4) . . ?
O17Q Gd14 O6WA 146.8(8) . . ?
O17Q Gd14 O10 86.2(3) . . ?
O19Q Gd14 Gd1 80.3(2) . . ?
O19Q Gd14 Gd13 35.03(18) . . ?
O19Q Gd14 Gd15 36.6(2) . . ?
O19Q Gd14 O1 121.5(3) . . ?
O19Q Gd14 O17Q 69.2(3) . . ?
O19Q Gd14 N2 133.7(4) . . ?
O19Q Gd14 N3 151.6(5) . . ?
O19Q Gd14 O6WA 115.4(9) . . ?
O19Q Gd14 O10 73.2(3) . . ?
O19Q Gd14 O7WA 80.8(5) . . ?
N2 Gd14 Gd1 97.9(3) . . ?
N2 Gd14 Gd13 104.6(3) . . ?
N2 Gd14 Gd15 156.0(3) . . ?
N3 Gd14 Gd1 95.2(3) . . ?
N3 Gd14 Gd13 155.5(3) . . ?
N3 Gd14 Gd15 117.1(4) . . ?
N3 Gd14 O1 61.5(3) . . ?
N3 Gd14 O17Q 123.9(4) . . ?
N3 Gd14 N2 74.6(5) . . ?
N3 Gd14 O6WA 68.9(10) . . ?
N3 Gd14 O10 128.6(4) . . ?
O6WA Gd14 Gd1 163.6(9) . . ?
O6WA Gd14 Gd13 135.3(9) . . ?
O6WA Gd14 Gd15 128.1(8) . . ?
O6WA Gd14 O1 123.1(9) . . ?
O6WA Gd14 N2 74.8(8) . . ?
O6WA Gd14 O10 65.8(9) . . ?
O10 Gd14 Gd1 126.5(3) . . ?
O10 Gd14 Gd13 71.7(2) . . ?
O10 Gd14 Gd15 109.4(3) . . ?
O10 Gd14 O1 131.1(4) . . ?
O10 Gd14 N2 71.3(4) . . ?
O20Q Gd14 Gd1 39.42(19) . . ?
O20Q Gd14 Gd13 74.9(2) . . ?
O20Q Gd14 Gd15 36.3(2) . . ?
O20Q Gd14 O1 66.0(3) . . ?
O20Q Gd14 O17Q 74.7(3) . . ?
O20Q Gd14 O19Q 71.0(3) . . ?
O20Q Gd14 N2 132.6(4) . . ?
O20Q Gd14 N3 87.7(4) . . ?
O20Q Gd14 O6WA 138.5(8) . . ?
O20Q Gd14 O10 143.4(4) . . ?
O20Q Gd14 O7WA 74.9(5) . . ?
O7WA Gd14 Gd1 114.2(5) . . ?
O7WA Gd14 Gd13 115.0(5) . . ?
O7WA Gd14 Gd15 66.1(4) . . ?
O7WA Gd14 O1 121.4(6) . . ?
O7WA Gd14 O17Q 142.7(5) . . ?
O7WA Gd14 N2 137.5(5) . . ?
O7WA Gd14 N3 75.5(6) . . ?
O7WA Gd14 O6WA 66.6(8) . . ?
O7WA Gd14 O10 106.4(6) . . ?
Gd1 Gd15 Gd14 56.31(9) . . ?
Gd13 Gd15 Gd1 60.96(2) . . ?
Gd13 Gd15 Gd14 62.47(9) . . ?
O13 Gd15 Gd1 98.46(16) . . ?
O13 Gd15 Gd13 41.87(16) . . ?
O13 Gd15 Gd14 97.9(2) . . ?
O13 Gd15 N27 63.9(4) . . ?
O13 Gd15 O20Q 120.6(3) . . ?
O18Q Gd15 Gd1 34.51(16) . . ?
O18Q Gd15 Gd13 40.63(18) . . ?
O18Q Gd15 Gd14 76.4(2) . . ?
O18Q Gd15 O13 67.1(2) . . ?
O18Q Gd15 O19Q 74.9(2) . . ?
O18Q Gd15 O12 95.0(3) . . ?
O18Q Gd15 N26 91.6(4) . . ?
O18Q Gd15 N27 130.9(4) . . ?
O18Q Gd15 O20Q 69.1(2) . . ?
O19Q Gd15 Gd1 74.50(18) . . ?
O19Q Gd15 Gd13 41.14(17) . . ?
O19Q Gd15 Gd14 34.3(2) . . ?
O19Q Gd15 O13 65.5(3) . . ?
O19Q Gd15 N27 87.0(5) . . ?
O19Q Gd15 O20Q 65.8(3) . . ?
O12 Gd15 Gd1 76.1(2) . . ?
O12 Gd15 Gd13 134.6(2) . . ?
O12 Gd15 Gd14 106.2(3) . . ?
O12 Gd15 O13 145.7(5) . . ?
O12 Gd15 O19Q 140.3(4) . . ?
O12 Gd15 N26 75.6(5) . . ?
O12 Gd15 N27 125.0(4) . . ?
O12 Gd15 O20Q 74.7(4) . . ?
N26 Gd15 Gd1 113.8(3) . . ?
N26 Gd15 Gd13 107.6(3) . . ?
N26 Gd15 Gd14 168.0(3) . . ?
N26 Gd15 O13 76.0(4) . . ?
N26 Gd15 O19Q 141.5(4) . . ?
N26 Gd15 N27 74.8(5) . . ?
N26 Gd15 O20Q 142.6(4) . . ?
N27 Gd15 Gd1 158.9(4) . . ?
N27 Gd15 Gd13 98.3(4) . . ?
N27 Gd15 Gd14 112.1(5) . . ?
O20Q Gd15 Gd1 36.39(16) . . ?
O20Q Gd15 Gd13 78.84(19) . . ?
O20Q Gd15 Gd14 33.2(2) . . ?
O20Q Gd15 N27 141.9(5) . . ?
O8W Gd15 Gd1 114.2(4) . . ?
O8W Gd15 Gd13 122.4(4) . . ?
O8W Gd15 Gd14 69.4(4) . . ?
O8W Gd15 O13 124.7(4) . . ?
O8W Gd15 O18Q 144.9(4) . . ?
O8W Gd15 O19Q 81.2(4) . . ?
O8W Gd15 O12 87.1(4) . . ?
O8W Gd15 N26 122.5(4) . . ?
O8W Gd15 N27 71.8(5) . . ?
O8W Gd15 O20Q 77.8(4) . . ?
Gd7 Cl1 Gd10 72.47(4) . . ?
Gd7 Cl1 Gd4 72.28(4) . . ?
Gd7 Cl1 Gd1 144.25(7) . . ?
Gd10 Cl1 Gd4 144.74(6) . . ?
Gd10 Cl1 Gd1 143.28(6) . . ?
Gd4 Cl1 Gd1 71.98(4) . . ?
Gd7 O5 Gd5 93.1(2) . . ?
C13 O5 Gd7 139.0(5) . . ?
C13 O5 Gd5 122.7(5) . . ?
Gd7 O11Q Gd9 102.5(2) . . ?
Gd7 O11Q Gd8 107.2(2) . . ?
Gd7 O11Q H11Q 112.4 . . ?
Gd9 O11Q Gd8 109.3(2) . . ?
Gd9 O11Q H11Q 112.4 . . ?
Gd8 O11Q H11Q 112.4 . . ?
Gd7 O17 Gd9 93.6(2) . . ?
C49 O17 Gd7 136.8(5) . . ?
C49 O17 Gd9 123.2(5) . . ?
Gd7 O8Q Gd6 107.3(2) . . ?
Gd7 O8Q H8Q 112.3 . . ?
Gd5 O8Q Gd7 102.3(2) . . ?
Gd5 O8Q Gd6 109.9(2) . . ?
Gd5 O8Q H8Q 112.3 . . ?
Gd6 O8Q H8Q 112.3 . . ?
Gd4 O19 Gd6 92.6(2) . . ?
C55 O19 Gd4 138.1(6) . . ?
C55 O19 Gd6 123.6(6) . . ?
Gd10 O15 Gd12 96.0(2) . . ?
C43 O15 Gd10 137.9(5) . . ?
C43 O15 Gd12 123.2(5) . . ?
Gd7 O10Q Gd9 99.99(18) . . ?
Gd7 O10Q H10Q 113.4 . . ?
Gd10 O10Q Gd7 105.1(2) . . ?
Gd10 O10Q Gd9 110.3(2) . . ?
Gd10 O10Q H10Q 113.4 . . ?
Gd9 O10Q H10Q 113.4 . . ?
Gd4 O7Q H7Q 113.0 . . ?
Gd5 O7Q Gd4 107.9(2) . . ?
Gd5 O7Q H7Q 113.0 . . ?
Gd6 O7Q Gd4 99.1(2) . . ?
Gd6 O7Q Gd5 110.0(2) . . ?
Gd6 O7Q H7Q 113.0 . . ?
Gd4 O3 Gd2 94.9(2) . . ?
C7 O3 Gd4 136.5(6) . . ?
C7 O3 Gd2 123.8(5) . . ?
Gd10 O14Q Gd13 105.5(2) . . ?
Gd10 O14Q Gd12 99.6(2) . . ?
Gd10 O14Q H14Q 113.7 . . ?
Gd13 O14Q Gd12 109.4(2) . . ?
Gd13 O14Q H14Q 113.7 . . ?
Gd12 O14Q H14Q 113.7 . . ?
Gd10 O12Q H12Q 113.5 . . ?
Gd9 O12Q Gd10 107.4(2) . . ?
Gd9 O12Q H12Q 113.5 . . ?
Gd8 O12Q Gd10 98.2(2) . . ?
Gd8 O12Q Gd9 109.4(2) . . ?
Gd8 O12Q H12Q 113.5 . . ?
Gd4 O2Q Gd1 105.4(2) . . ?
Gd4 O2Q H2Q 114.0 . . ?
Gd1 O2Q H2Q 114.0 . . ?
Gd3 O2Q Gd4 108.9(2) . . ?
Gd3 O2Q Gd1 99.2(2) . . ?
Gd3 O2Q H2Q 114.0 . . ?
Gd8 O7 Gd10 91.9(2) . . ?
C19 O7 Gd10 136.7(6) . . ?
C19 O7 Gd8 123.7(7) . . ?
Gd7 O9Q Gd10 104.7(2) . . ?
Gd7 O9Q H9Q 114.1 . . ?
Gd10 O9Q H9Q 114.1 . . ?
Gd8 O9Q Gd7 108.8(2) . . ?
Gd8 O9Q Gd10 99.7(2) . . ?
Gd8 O9Q H9Q 114.1 . . ?
Gd7 O5Q Gd5 99.7(2) . . ?
Gd7 O5Q H5Q 113.7 . . ?
Gd4 O5Q Gd7 105.0(2) . . ?
Gd4 O5Q Gd5 109.9(2) . . ?
Gd4 O5Q H5Q 113.7 . . ?
Gd5 O5Q H5Q 113.7 . . ?
Gd7 O6Q Gd4 104.3(2) . . ?
Gd7 O6Q H6Q 114.2 . . ?
Gd4 O6Q H6Q 114.2 . . ?
Gd6 O6Q Gd7 108.8(2) . . ?
Gd6 O6Q Gd4 100.0(2) . . ?
Gd6 O6Q H6Q 114.2 . . ?
C49 O18 Gd6 129.8(5) . . ?
C7 O4 Gd5 131.5(5) . . ?
Gd10 O13Q Gd13 105.8(2) . . ?
Gd10 O13Q H13Q 114.1 . . ?
Gd13 O13Q H13Q 114.1 . . ?
Gd11 O13Q Gd10 108.5(2) . . ?
Gd11 O13Q Gd13 98.9(2) . . ?
Gd11 O13Q H13Q 114.1 . . ?
Gd1 O1 Gd14 93.8(3) . . ?
Gd1 O1 Gd16 97.6(3) . . ?
C1 O1 Gd1 136.8(8) . . ?
C1 O1 Gd14 124.4(7) . . ?
C1 O1 Gd16 123.2(7) . . ?
Gd4 O1Q Gd2 99.9(2) . . ?
Gd4 O1Q H1Q 113.6 . . ?
Gd1 O1Q Gd4 105.2(2) . . ?
Gd1 O1Q Gd2 109.9(2) . . ?
Gd1 O1Q H1Q 113.6 . . ?
Gd2 O1Q H1Q 113.6 . . ?
Gd10 O15Q Gd12 100.6(2) . . ?
Gd10 O15Q H15Q 112.6 . . ?
Gd12 O15Q H15Q 112.6 . . ?
Gd11 O15Q Gd10 108.1(2) . . ?
Gd11 O15Q Gd12 109.7(3) . . ?
Gd11 O15Q H15Q 112.6 . . ?
Gd13 O13 Gd15 95.9(2) . . ?
Gd13 O13 Gd17 91.1(3) . . ?
C37 O13 Gd13 137.9(7) . . ?
C37 O13 Gd15 123.8(7) . . ?
C37 O13 Gd17 125.3(7) . . ?
Gd4 O4Q Gd2 101.4(2) . . ?
Gd4 O4Q Gd3 107.8(2) . . ?
Gd4 O4Q H4Q 112.4 . . ?
Gd2 O4Q H4Q 112.4 . . ?
Gd3 O4Q Gd2 109.7(3) . . ?
Gd3 O4Q H4Q 112.4 . . ?
C43 O16 Gd9 134.2(6) . . ?
Gd1 O3Q H3Q 113.2 . . ?
Gd2 O3Q Gd1 108.5(3) . . ?
Gd2 O3Q H3Q 113.2 . . ?
Gd3 O3Q Gd1 98.1(2) . . ?
Gd3 O3Q Gd2 109.5(3) . . ?
Gd3 O3Q H3Q 113.2 . . ?
Gd3 O11 Gd1 92.4(2) . . ?
C31 O11 Gd1 137.3(9) . . ?
C31 O11 Gd3 123.1(8) . . ?
Gd1 O17Q Gd14 96.7(3) . . ?
Gd1 O17Q H17Q 114.8 . . ?
Gd1 O17Q H17A 112.0 . . ?
Gd13 O17Q Gd1 106.7(3) . . ?
Gd13 O17Q Gd14 107.3(3) . . ?
Gd13 O17Q H17Q 114.8 . . ?
Gd13 O17Q H17A 112.0 . . ?
Gd13 O17Q Gd16 111.4(3) . . ?
Gd14 O17Q H17Q 114.8 . . ?
Gd16 O17Q Gd1 102.0(4) . . ?
Gd16 O17Q H17A 112.0 . . ?
C37 O14 Gd12 133.6(6) . . ?
C13 O6 Gd8 128.7(5) . . ?
Gd13 O16Q H16Q 113.6 . . ?
Gd12 O16Q Gd13 108.5(3) . . ?
Gd12 O16Q H16Q 113.6 . . ?
Gd11 O16Q Gd13 96.9(2) . . ?
Gd11 O16Q Gd12 109.3(3) . . ?
Gd11 O16Q H16Q 113.6 . . ?
Gd1 O18Q Gd13 106.7(3) . . ?
Gd1 O18Q H18Q 112.8 . . ?
Gd1 O18Q H18A 116.3 . . ?
Gd1 O18Q Gd17 104.3(3) . . ?
Gd13 O18Q H18Q 112.8 . . ?
Gd13 O18Q H18A 116.3 . . ?
Gd13 O18Q Gd17 94.2(3) . . ?
Gd15 O18Q Gd1 111.0(3) . . ?
Gd15 O18Q Gd13 99.8(3) . . ?
Gd15 O18Q H18Q 112.8 . . ?
Gd17 O18Q H18A 116.3 . . ?
C1 O2 Gd2 132.4(7) . . ?
Gd13 O9 Gd11 93.8(2) . . ?
C25 O9 Gd13 137.1(9) . . ?
C25 O9 Gd11 122.7(8) . . ?
Gd2 O1W H1WA 110.0 . . ?
Gd2 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 104.5 . . ?
C54 N17 Gd9 122.2(7) . . ?
C54 N17 C52 105.1(8) . . ?
C52 N17 Gd9 131.3(6) . . ?
C67 O24 Gd6 134.3(8) . . ?
Gd12 O5W H5WA 109.3 . . ?
Gd12 O5W H5WB 109.6 . . ?
H5WA O5W H5WB 104.5 . . ?
C73 O25 Gd8 135.6(7) . . ?
C61 O21 Gd2 140.7(7) . . ?
Gd13 O19Q Gd15 96.8(3) . . ?
Gd13 O19Q H19Q 112.8 . . ?
Gd13 O19Q H19A 111.9 . . ?
Gd13 O19Q Gd16 105.2(4) . . ?
Gd14 O19Q Gd13 111.4(3) . . ?
Gd14 O19Q Gd15 109.1(4) . . ?
Gd14 O19Q H19Q 112.8 . . ?
Gd15 O19Q H19Q 112.8 . . ?
Gd16 O19Q H19A 111.9 . . ?
Gd17 O19Q Gd13 106.2(4) . . ?
Gd17 O19Q H19A 111.9 . . ?
Gd17 O19Q Gd16 109.5(5) . . ?
C46 N29 Gd12 132.0(7) . . ?
C48 N29 Gd12 123.5(7) . . ?
C48 N29 C46 103.9(9) . . ?
C55 O20 Gd3 126.5(7) . . ?
C79 O28 Gd12 138.5(7) . . ?
C61 O22 Gd3 130.4(8) . . ?
C79 O27 Gd11 132.2(8) . . ?
C19 O8 Gd11 125.8(6) . . ?
Gd9 N18 H18B 108.2 . . ?
Gd9 N18 H18C 108.2 . . ?
H18B N18 H18C 107.3 . . ?
C50 N18 Gd9 116.6(5) . . ?
C50 N18 H18B 108.2 . . ?
C50 N18 H18C 108.2 . . ?
O17 C49 C50 115.8(8) . . ?
O18 C49 O17 125.0(8) . . ?
O18 C49 C50 119.3(8) . . ?
N18 C50 C49 110.5(7) . . ?
N18 C50 H50 109.1 . . ?
N18 C50 C51 111.1(8) . . ?
C49 C50 H50 109.1 . . ?
C51 C50 C49 108.0(8) . . ?
C51 C50 H50 109.1 . . ?
N17 C54 H54 124.1 . . ?
N17 C54 N16 111.7(10) . . ?
N16 C54 H54 124.1 . . ?
C54 N16 H16 126.3 . . ?
C54 N16 C53 107.3(10) . . ?
C53 N16 H16 126.3 . . ?
C50 C51 H51A 108.0 . . ?
C50 C51 H51B 108.0 . . ?
H51A C51 H51B 107.3 . . ?
C52 C51 C50 117.1(8) . . ?
C52 C51 H51A 108.0 . . ?
C52 C51 H51B 108.0 . . ?
N17 C52 C51 124.1(9) . . ?
C53 C52 N17 109.7(10) . . ?
C53 C52 C51 126.2(11) . . ?
N16 C53 H53 127.0 . . ?
C52 C53 N16 106.1(11) . . ?
C52 C53 H53 127.0 . . ?
C73 O26 Gd9 137.8(7) . . ?
C10 N5 Gd2 133.4(9) . . ?
C12 N5 Gd2 121.9(8) . . ?
C12 N5 C10 104.4(11) . . ?
O15 C43 C44 117.8(8) . . ?
O16 C43 O15 123.6(7) . . ?
O16 C43 C44 118.6(8) . . ?
O5 C13 C14 116.8(9) . . ?
O6 C13 O5 124.0(8) . . ?
O6 C13 C14 119.3(8) . . ?
Gd8 N12 H12A 108.8 . . ?
Gd8 N12 H12B 108.8 . . ?
H12A N12 H12B 107.7 . . ?
C20 N12 Gd8 113.6(7) . . ?
C20 N12 H12A 108.8 . . ?
C20 N12 H12B 108.8 . . ?
C31 O12 Gd15 127.4(8) . . ?
C31 O12 Gd17 126.9(8) . . ?
Gd12 N30 H30A 108.5 . . ?
Gd12 N30 H30B 108.5 . . ?
H30A N30 H30B 107.5 . . ?
C44 N30 Gd12 115.2(6) . . ?
C44 N30 H30A 108.5 . . ?
C44 N30 H30B 108.5 . . ?
C13 C14 H14 109.7 . . ?
C13 C14 C15 107.0(8) . . ?
N9 C14 C13 110.3(8) . . ?
N9 C14 H14 109.7 . . ?
N9 C14 C15 110.4(9) . . ?
C15 C14 H14 109.7 . . ?
Gd2 N6 H6A 108.7 . . ?
Gd2 N6 H6B 108.7 . . ?
H6A N6 H6B 107.6 . . ?
C8 N6 Gd2 114.2(6) . . ?
C8 N6 H6A 108.7 . . ?
C8 N6 H6B 108.7 . . ?
C58 N20 Gd6 129.8(10) . . ?
C60 N20 Gd6 120.3(9) . . ?
C60 N20 C58 108.4(12) . . ?
Gd5 N9 H9A 108.3 . . ?
Gd5 N9 H9B 108.3 . . ?
C14 N9 Gd5 116.1(6) . . ?
C14 N9 H9A 108.3 . . ?
C14 N9 H9B 108.3 . . ?
H9A N9 H9B 107.4 . . ?
Gd6 N21 H21A 108.7 . . ?
Gd6 N21 H21B 108.7 . . ?
H21A N21 H21B 107.6 . . ?
C56 N21 Gd6 114.3(7) . . ?
C56 N21 H21A 108.7 . . ?
C56 N21 H21B 108.7 . . ?
N29 C46 C45 124.5(10) . . ?
C47 C46 N29 107.7(10) . . ?
C47 C46 C45 127.8(11) . . ?
N29 C48 H48 123.8 . . ?
N28 C48 N29 112.3(11) . . ?
N28 C48 H48 123.8 . . ?
C36 N23 Gd3 119.9(11) . . ?
C36 N23 C34 106.9(13) . . ?
C34 N23 Gd3 131.3(12) . . ?
O3 C7 O4 124.9(8) . . ?
O3 C7 C8 117.0(8) . . ?
O4 C7 C8 117.9(8) . . ?
Gd3 N24 H24A 108.8 . . ?
Gd3 N24 H24B 108.8 . . ?
H24A N24 H24B 107.7 . . ?
C32 N24 Gd3 113.7(8) . . ?
C32 N24 H24A 108.8 . . ?
C32 N24 H24B 108.8 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C46 C45 C44 116.0(9) . . ?
H45A C45 H45B 107.4 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
O7 C19 C20 117.3(11) . . ?
O8 C19 O7 125.3(10) . . ?
O8 C19 C20 117.3(10) . . ?
C24 N11 Gd8 121.9(11) . . ?
C24 N11 C22 104.2(12) . . ?
C22 N11 Gd8 130.7(8) . . ?
C46 C47 H47 126.0 . . ?
C46 C47 N28 107.9(11) . . ?
N28 C47 H47 126.0 . . ?
Gd9 O4W H4WA 125.3 . . ?
Gd9 O4W H4WB 127.2 . . ?
H4WA O4W H4WB 107.5 . . ?
C18 N8 Gd5 122.4(8) . . ?
C18 N8 C16 106.3(10) . . ?
C16 N8 Gd5 131.1(7) . . ?
O19 C55 C56 115.7(10) . . ?
O20 C55 O19 125.9(10) . . ?
O20 C55 C56 118.4(10) . . ?
N5 C10 C9 122.9(13) . . ?
C11 C10 N5 108.8(13) . . ?
C11 C10 C9 128.1(12) . . ?
C48 N28 C47 108.1(10) . . ?
C48 N28 H28 125.9 . . ?
C47 N28 H28 125.9 . . ?
Gd11 N15 H15A 109.1 . . ?
Gd11 N15 H15B 109.1 . . ?
H15A N15 H15B 107.8 . . ?
C26 N15 Gd11 112.7(8) . . ?
C26 N15 H15A 109.1 . . ?
C26 N15 H15B 109.1 . . ?
N8 C18 H18 124.7 . . ?
N8 C18 N7 110.6(12) . . ?
N7 C18 H18 124.7 . . ?
O1 C1 C2 116.2(10) . . ?
O2 C1 O1 126.0(10) . . ?
O2 C1 C2 117.7(9) . . ?
C6 N2 Gd14 121.5(11) . . ?
C6 N2 C4 107.6(16) . . ?
C6 N2 Gd16 118.5(11) . . ?
C4 N2 Gd14 130.1(13) . . ?
C4 N2 Gd16 133.0(13) . . ?
C40 N26 Gd15 130.6(11) . . ?
C40 N26 Gd17 128.5(11) . . ?
C42 N26 Gd15 120.9(11) . . ?
C42 N26 C40 107.0(15) . . ?
C42 N26 Gd17 123.6(11) . . ?
O13 C37 C38 115.7(10) . . ?
O14 C37 O13 124.7(9) . . ?
O14 C37 C38 119.6(9) . . ?
C43 C44 C45 110.4(8) . . ?
C43 C44 H44 108.8 . . ?
N30 C44 C43 109.0(8) . . ?
N30 C44 C45 111.1(8) . . ?
N30 C44 H44 108.8 . . ?
C45 C44 H44 108.8 . . ?
C18 N7 H7 125.4 . . ?
C18 N7 C17 109.3(12) . . ?
C17 N7 H7 125.4 . . ?
Gd15 N27 H27A 108.8 . . ?
Gd15 N27 H27B 108.8 . . ?
H27A N27 H27B 107.7 . . ?
H27C N27 H27D 106.7 . . ?
C38 N27 Gd15 113.7(8) . . ?
C38 N27 H27A 108.8 . . ?
C38 N27 H27B 108.8 . . ?
C38 N27 H27C 106.8 . . ?
C38 N27 H27D 106.8 . . ?
C38 N27 Gd17 121.9(8) . . ?
Gd17 N27 H27C 106.8 . . ?
Gd17 N27 H27D 106.8 . . ?
N20 C58 C57 125.2(15) . . ?
C59 C58 N20 103.9(17) . . ?
C59 C58 C57 130.7(15) . . ?
C30 N14 Gd11 122.4(10) . . ?
C30 N14 C28 103.1(13) . . ?
C28 N14 Gd11 132.0(11) . . ?
O9 C25 C26 114.6(12) . . ?
O10 C25 O9 122.4(12) . . ?
O10 C25 C26 123.0(11) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 N4 108.5(12) . . ?
N4 C11 H11 125.8 . . ?
N5 C12 H12 124.7 . . ?
N5 C12 N4 110.7(13) . . ?
N4 C12 H12 124.7 . . ?
N20 C60 H60 126.2 . . ?
N19 C60 N20 107.6(15) . . ?
N19 C60 H60 126.2 . . ?
N26 C40 C39 125.5(17) . . ?
C41 C40 N26 107.2(15) . . ?
C41 C40 C39 127.3(17) . . ?
N8 C16 C15 124.3(12) . . ?
C17 C16 N8 109.0(12) . . ?
C17 C16 C15 126.6(13) . . ?
C40 C41 H41 127.6 . . ?
N25 C41 C40 104.9(17) . . ?
N25 C41 H41 127.6 . . ?
N6 C8 C7 108.8(8) . . ?
N6 C8 H8 107.4 . . ?
N6 C8 C9 112.7(10) . . ?
C7 C8 H8 107.4 . . ?
C9 C8 C7 113.0(11) . . ?
C9 C8 H8 107.4 . . ?
C1 C2 H2 109.1 . . ?
N3 C2 C1 105.8(10) . . ?
N3 C2 H2 109.1 . . ?
N3 C2 C3 113.2(13) . . ?
C3 C2 C1 110.5(12) . . ?
C3 C2 H2 109.1 . . ?
C37 C38 H38 109.7 . . ?
C37 C38 C39 108.9(12) . . ?
N27 C38 C37 111.9(10) . . ?
N27 C38 H38 109.7 . . ?
N27 C38 C39 106.7(14) . . ?
C39 C38 H38 109.7 . . ?
C40 C39 C38 115.8(12) . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
Gd14 N3 H3AA 107.8 . . ?
Gd14 N3 H3AB 107.8 . . ?
C2 N3 Gd14 118.0(8) . . ?
C2 N3 H3AA 107.8 . . ?
C2 N3 H3AB 107.8 . . ?
C2 N3 H3BC 109.4 . . ?
C2 N3 H3BD 109.4 . . ?
C2 N3 Gd16 111.1(9) . . ?
H3AA N3 H3AB 107.2 . . ?
H3BC N3 H3BD 108.0 . . ?
Gd16 N3 H3BC 109.4 . . ?
Gd16 N3 H3BD 109.4 . . ?
C41 N25 H25 123.1 . . ?
C41 N25 C42 113.8(17) . . ?
C42 N25 H25 123.1 . . ?
N11 C24 H24 124.6 . . ?
N10 C24 N11 110.8(16) . . ?
N10 C24 H24 124.6 . . ?
N24 C32 H32 109.1 . . ?
N24 C32 C31 108.4(10) . . ?
N24 C32 C33 110.9(15) . . ?
C31 C32 H32 109.1 . . ?
C33 C32 H32 109.1 . . ?
C33 C32 C31 110.3(15) . . ?
N11 C22 C21 123.6(13) . . ?
C23 C22 N11 107.7(14) . . ?
C23 C22 C21 128.5(15) . . ?
N21 C56 C55 110.0(9) . . ?
N21 C56 H56 110.2 . . ?
N21 C56 C57 109.1(12) . . ?
C55 C56 H56 110.2 . . ?
C55 C56 C57 107.3(12) . . ?
C57 C56 H56 110.2 . . ?
C14 C15 H15C 107.8 . . ?
C14 C15 H15D 107.8 . . ?
C16 C15 C14 118.0(9) . . ?
C16 C15 H15C 107.8 . . ?
C16 C15 H15D 107.8 . . ?
H15C C15 H15D 107.1 . . ?
C22 C21 H21C 107.8 . . ?
C22 C21 H21D 107.8 . . ?
C22 C21 C20 118.0(10) . . ?
H21C C21 H21D 107.2 . . ?
C20 C21 H21C 107.8 . . ?
C20 C21 H21D 107.8 . . ?
C29 N13 H13 127.5 . . ?
C29 N13 C30 104.9(16) . . ?
C30 N13 H13 127.5 . . ?
N13 C29 H29 126.5 . . ?
N13 C29 C28 107.1(17) . . ?
C28 C29 H29 126.5 . . ?
C24 N10 H10 124.5 . . ?
C24 N10 C23 110.9(15) . . ?
C23 N10 H10 124.5 . . ?
N14 C30 N13 113.2(17) . . ?
N14 C30 H30 123.4 . . ?
N13 C30 H30 123.4 . . ?
N14 C28 C27 121.9(14) . . ?
C29 C28 N14 111.3(17) . . ?
C29 C28 C27 126.5(16) . . ?
C60 N19 H19 125.3 . . ?
C59 N19 C60 109.4(16) . . ?
C59 N19 H19 125.3 . . ?
N7 C17 H17 127.7 . . ?
C16 C17 N7 104.5(12) . . ?
C16 C17 H17 127.7 . . ?
O11 C31 O12 123.1(12) . . ?
O11 C31 C32 118.4(12) . . ?
O12 C31 C32 118.4(11) . . ?
C10 C9 H9C 108.6 . . ?
C10 C9 H9D 108.6 . . ?
C8 C9 C10 114.9(10) . . ?
C8 C9 H9C 108.6 . . ?
C8 C9 H9D 108.6 . . ?
H9C C9 H9D 107.5 . . ?
N12 C20 C19 110.3(9) . . ?
N12 C20 C21 110.3(13) . . ?
N12 C20 H20 109.1 . . ?
C19 C20 C21 109.0(12) . . ?
C19 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C6 N1 H1 124.1 . . ?
C5 N1 H1 124.1 . . ?
C5 N1 C6 112(2) . . ?
N15 C26 C25 111.7(11) . . ?
N15 C26 H26 107.3 . . ?
N15 C26 C27 111.7(17) . . ?
C25 C26 H26 107.3 . . ?
C27 C26 C25 111.4(13) . . ?
C27 C26 H26 107.3 . . ?
C58 C57 C56 118.0(13) . . ?
C58 C57 H57A 107.8 . . ?
C58 C57 H57B 107.8 . . ?
C56 C57 H57A 107.8 . . ?
C56 C57 H57B 107.8 . . ?
H57A C57 H57B 107.1 . . ?
C58 C59 H59 124.7 . . ?
N19 C59 C58 110.7(16) . . ?
N19 C59 H59 124.7 . . ?
C11 N4 C12 107.6(12) . . ?
C11 N4 H4 126.2 . . ?
C12 N4 H4 126.2 . . ?
N2 C6 H6 127.2 . . ?
N1 C6 N2 105.6(18) . . ?
N1 C6 H6 127.2 . . ?
N22 C35 H35 125.6 . . ?
N22 C35 C34 108.8(16) . . ?
C34 C35 H35 125.6 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C32 C33 C34 115.9(14) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N2 C4 C3 123.9(19) . . ?
C5 C4 N2 108.0(18) . . ?
C5 C4 C3 128.1(19) . . ?
C35 N22 H22 126.7 . . ?
C35 N22 C36 106.5(15) . . ?
C36 N22 H22 126.7 . . ?
C22 C23 H23 126.9 . . ?
N10 C23 C22 106.1(15) . . ?
N10 C23 H23 126.9 . . ?
N1 C5 C4 106.9(19) . . ?
N1 C5 H5 126.6 . . ?
C4 C5 H5 126.6 . . ?
N23 C36 N22 109.5(17) . . ?
N23 C36 H36 125.2 . . ?
N22 C36 H36 125.2 . . ?
O34 Cl3 O36 104.6(8) . . ?
O34 Cl3 O35 107.7(7) . . ?
O33 Cl3 O36 106.0(7) . . ?
O33 Cl3 O34 117.3(10) . . ?
O33 Cl3 O35 110.5(7) . . ?
O35 Cl3 O36 110.5(6) . . ?
O32 Cl2 O31 111.0(8) . . ?
O32 Cl2 O29 99.0(11) . . ?
O30 Cl2 O32 107.6(10) . . ?
O30 Cl2 O31 113.7(7) . . ?
O30 Cl2 O29 113.9(9) . . ?
O31 Cl2 O29 110.6(7) . . ?
C67 O23 Gd5 137.1(7) . . ?
Gd5 O2W H2WA 109.0 . . ?
Gd5 O2W H2WB 108.9 . . ?
H2WA O2W H2WB 104.5 . . ?
Gd14 O6WA H6WA 127.8 . . ?
Gd14 O6WA H6WB 127.7 . . ?
H6WA O6WA H6WB 104.5 . . ?
Gd6 O3W H3WA 108.1 . . ?
Gd6 O3W H3WB 109.7 . . ?
H3WA O3W H3WB 104.5 . . ?
O38 Cl4 O37 111.1(16) . . ?
O40 Cl4 O38 116.1(13) . . ?
O40 Cl4 O37 102.4(14) . . ?
O40 Cl4 O39 116.2(15) . . ?
O39 Cl4 O38 109.7(16) . . ?
O39 Cl4 O37 99.7(16) . . ?
O42 Cl6 O41 111.8(15) . . ?
O42 Cl6 O43 102.2(18) . . ?
O44 Cl6 O42 111.6(13) . . ?
O44 Cl6 O41 118.3(15) . . ?
O44 Cl6 O43 101.7(16) . . ?
O41 Cl6 O43 109.5(18) . . ?
C28 C27 C26 115.8(14) . . ?
C28 C27 H27E 108.3 . . ?
C28 C27 H27F 108.3 . . ?
C26 C27 H27E 108.3 . . ?
C26 C27 H27F 108.3 . . ?
H27E C27 H27F 107.4 . . ?
C2 C3 H3A 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C4 C3 C2 116.7(14) . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C25 O10 Gd14 132.1(8) . . ?
C25 O10 Gd16 131.9(8) . . ?
N26 C42 N25 107.0(16) . . ?
N26 C42 H42 126.5 . . ?
N25 C42 H42 126.5 . . ?
N23 C34 C35 108.2(16) . . ?
N23 C34 C33 124.7(14) . . ?
C35 C34 C33 127.1(16) . . ?
Gd1 O20Q Gd15 106.1(3) . . ?
Gd1 O20Q H20Q 112.1 . . ?
Gd1 O20Q H20A 112.5 . . ?
Gd1 O20Q Gd16 97.3(4) . . ?
Gd14 O20Q Gd1 103.5(3) . . ?
Gd14 O20Q Gd15 110.5(4) . . ?
Gd14 O20Q H20Q 112.1 . . ?
Gd15 O20Q H20Q 112.1 . . ?
Gd16 O20Q H20A 112.5 . . ?
Gd17 O20Q Gd1 115.2(4) . . ?
Gd17 O20Q H20A 112.5 . . ?
Gd17 O20Q Gd16 105.7(5) . . ?
O57 Cl15 O58 101.2(14) . . ?
O57 Cl15 O59 112.6(9) . . ?
O60 Cl15 O58 111.0(18) . . ?
O60 Cl15 O57 115.3(16) . . ?
O60 Cl15 O59 112.9(15) . . ?
O59 Cl15 O58 102.4(13) . . ?
O49 Cl11 O52 94.4(15) . . ?
O51 Cl11 O49 120.3(12) . . ?
O51 Cl11 O52 92.4(15) . . ?
O51 Cl11 O50 116.2(10) . . ?
O50 Cl11 O49 121.3(12) . . ?
O50 Cl11 O52 97.9(13) . . ?
O24 C67 O23 127.3(11) . . ?
O24 C67 C68 118.5(13) . . ?
O23 C67 C68 114.1(12) . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C68 N36 H36A 109.5 . . ?
C68 N36 H36B 109.5 . . ?
C68 N36 H36C 109.5 . . ?
N35 C70 C69 133.3(19) . . ?
N35 C70 C71 103(2) . . ?
C71 C70 C69 124(2) . . ?
C70 N35 C72 117(2) . . ?
C70 C69 H69A 108.1 . . ?
C70 C69 H69B 108.1 . . ?
C70 C69 C68 116.6(16) . . ?
H69A C69 H69B 107.3 . . ?
C68 C69 H69A 108.1 . . ?
C68 C69 H69B 108.1 . . ?
C67 C68 N36 105.8(13) . . ?
C67 C68 H68 110.2 . . ?
N36 C68 H68 110.2 . . ?
C69 C68 C67 113.8(16) . . ?
C69 C68 N36 106.6(14) . . ?
C69 C68 H68 110.2 . . ?
N35 C72 H72 130.8 . . ?
N34 C72 N35 98(2) . . ?
N34 C72 H72 130.8 . . ?
C72 N34 H34 122.3 . . ?
C72 N34 C71 115(3) . . ?
C71 N34 H34 122.3 . . ?
C70 C71 N34 107(2) . . ?
C70 C71 H71 126.6 . . ?
N34 C71 H71 126.6 . . ?
O28 C79 O27 128.4(12) . . ?
O28 C79 C80 114.6(12) . . ?
O27 C79 C80 117.0(13) . . ?
N41 C82 C81 124.1(17) . . ?
N41 C82 C83 108(2) . . ?
C83 C82 C81 128(2) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C82 C81 C80 112.0(15) . . ?
H81A C81 H81B 107.9 . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C79 C80 C81 114.9(17) . . ?
C79 C80 H80 107.9 . . ?
C81 C80 H80 107.9 . . ?
N42 C80 C79 107.3(12) . . ?
N42 C80 C81 110.8(14) . . ?
N42 C80 H80 107.9 . . ?
C82 N41 C84 111(2) . . ?
C84 N40 H40 124.6 . . ?
C84 N40 C83 111(2) . . ?
C83 N40 H40 124.6 . . ?
N41 C84 H84 127.7 . . ?
N40 C84 N41 105(2) . . ?
N40 C84 H84 127.7 . . ?
C82 C83 N40 106(2) . . ?
C82 C83 H83 127.1 . . ?
N40 C83 H83 127.1 . . ?
C80 N42 H42A 109.5 . . ?
C80 N42 H42B 109.5 . . ?
C80 N42 H42C 109.5 . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
O21 C61 O22 127.7(11) . . ?
O21 C61 C62 117.3(11) . . ?
O22 C61 C62 115.0(12) . . ?
H33C N33 H33D 109.5 . . ?
H33C N33 H33E 109.5 . . ?
H33D N33 H33E 109.5 . . ?
C62 N33 H33C 109.5 . . ?
C62 N33 H33D 109.5 . . ?
C62 N33 H33E 109.5 . . ?
N32 C64 C63 123.8(19) . . ?
C65 C64 C63 130(2) . . ?
C65 C64 N32 106(2) . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C64 C63 C62 111.4(12) . . ?
H63A C63 H63B 108.0 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C61 C62 C63 114.9(14) . . ?
C61 C62 H62 107.6 . . ?
N33 C62 C61 109.2(11) . . ?
N33 C62 C63 109.6(12) . . ?
N33 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C64 N32 C66 113(2) . . ?
C66 N31 H31 121.8 . . ?
C66 N31 C65 116(2) . . ?
C65 N31 H31 121.8 . . ?
N32 C66 H66 130.4 . . ?
N31 C66 N32 99(2) . . ?
N31 C66 H66 130.4 . . ?
C64 C65 N31 105(2) . . ?
C64 C65 H65 127.4 . . ?
N31 C65 H65 127.4 . . ?
H39C N39 H39D 109.5 . . ?
H39C N39 H39E 109.5 . . ?
H39D N39 H39E 109.5 . . ?
C74 N39 H39C 109.5 . . ?
C74 N39 H39D 109.5 . . ?
C74 N39 H39E 109.5 . . ?
O25 C73 O26 125.9(10) . . ?
O25 C73 C74 117.6(11) . . ?
O26 C73 C74 116.5(13) . . ?
N39 C74 C73 110.6(14) . . ?
N39 C74 H74 107.7 . . ?
N39 C74 C75 113.9(12) . . ?
C73 C74 H74 107.7 . . ?
C73 C74 C75 109.1(15) . . ?
C75 C74 H74 107.7 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.7(15) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
N38 C76 C75 130(3) . . ?
N38 C76 C77 106(2) . . ?
C77 C76 C75 125(2) . . ?
C76 N38 C78 106(2) . . ?
N38 C78 H78 123.7 . . ?
N37 C78 N38 113(2) . . ?
N37 C78 H78 123.7 . . ?
C76 C77 H77 122.9 . . ?
N37 C77 C76 114(2) . . ?
N37 C77 H77 122.9 . . ?
C78 N37 H37 129.6 . . ?
C77 N37 C78 101(2) . . ?
C77 N37 H37 129.6 . . ?
Gd15 O8W H8WA 110.9 . . ?
Gd15 O8W H8WB 109.4 . . ?
H8WA O8W H8WB 104.4 . . ?
H8WC O8W H8WD 104.4 . . ?
Gd17 O8W H8WC 111.8 . . ?
Gd17 O8W H8WD 109.4 . . ?
Gd14 O7WA H7WA 108.0 . . ?
Gd14 O7WA H7WB 109.3 . . ?
H7WA O7WA H7WB 114.8 . . ?
O48 Cl10 O47 107(2) . . ?
O48 Cl10 O45 112(2) . . ?
O48 Cl10 O46 118.5(19) . . ?
O45 Cl10 O47 100(2) . . ?
O45 Cl10 O46 114.1(19) . . ?
O46 Cl10 O47 102.8(18) . . ?
O54 Cl13 O55 100.9(19) . . ?
O54 Cl13 O53 110.9(17) . . ?
O56 Cl13 O54 113.2(19) . . ?
O56 Cl13 O55 99.8(16) . . ?
O56 Cl13 O53 117.9(19) . . ?
O53 Cl13 O55 112(2) . . ?
Gd1 Gd16 Gd13 60.02(8) . . ?
Gd1 Gd16 Gd17 62.2(3) . . ?
O1 Gd16 Gd1 40.4(2) . . ?
O1 Gd16 Gd13 96.52(19) . . ?
O1 Gd16 N3 61.9(3) . . ?
O1 Gd16 O20Q 63.4(3) . . ?
O1 Gd16 Gd17 95.9(5) . . ?
O17Q Gd16 Gd1 39.2(2) . . ?
O17Q Gd16 Gd13 34.10(19) . . ?
O17Q Gd16 O1 65.5(3) . . ?
O17Q Gd16 O19Q 68.3(3) . . ?
O17Q Gd16 N3 127.2(4) . . ?
O17Q Gd16 O20Q 72.0(3) . . ?
O17Q Gd16 Gd17 75.6(4) . . ?
O17Q Gd16 O6WB 149.1(14) . . ?
O17Q Gd16 O7WB 141.5(10) . . ?
O19Q Gd16 Gd1 77.2(3) . . ?
O19Q Gd16 Gd13 36.52(17) . . ?
O19Q Gd16 O1 117.3(5) . . ?
O19Q Gd16 N3 135.1(10) . . ?
O19Q Gd16 O20Q 63.6(5) . . ?
O19Q Gd16 Gd17 32.0(3) . . ?
N2 Gd16 Gd1 103.8(4) . . ?
N2 Gd16 Gd13 113.0(6) . . ?
N2 Gd16 O1 73.8(5) . . ?
N2 Gd16 O17Q 90.0(7) . . ?
N2 Gd16 O19Q 144.7(7) . . ?
N2 Gd16 N3 80.2(6) . . ?
N2 Gd16 O10 81.1(7) . . ?
N2 Gd16 O20Q 137.2(4) . . ?
N2 Gd16 Gd17 164.9(4) . . ?
N2 Gd16 O6WB 66.8(10) . . ?
N2 Gd16 O7WB 128.3(9) . . ?
N3 Gd16 Gd1 93.1(4) . . ?
N3 Gd16 Gd13 151.6(5) . . ?
N3 Gd16 O20Q 80.9(6) . . ?
N3 Gd16 Gd17 105.0(7) . . ?
O10 Gd16 Gd1 131.1(3) . . ?
O10 Gd16 Gd13 73.1(2) . . ?
O10 Gd16 O1 146.5(9) . . ?
O10 Gd16 O17Q 93.2(5) . . ?
O10 Gd16 O19Q 73.1(3) . . ?
O10 Gd16 N3 135.0(5) . . ?
O10 Gd16 O20Q 136.7(6) . . ?
O10 Gd16 Gd17 103.6(4) . . ?
O10 Gd16 O6WB 64.3(13) . . ?
O10 Gd16 O7WB 90.4(8) . . ?
O20Q Gd16 Gd1 39.69(17) . . ?
O20Q Gd16 Gd13 72.6(3) . . ?
O20Q Gd16 Gd17 33.9(3) . . ?
Gd17 Gd16 Gd13 56.33(17) . . ?
O6WB Gd16 Gd1 162.1(12) . . ?
O6WB Gd16 Gd13 137.0(12) . . ?
O6WB Gd16 O1 122.1(11) . . ?
O6WB Gd16 O19Q 119.5(10) . . ?
O6WB Gd16 N3 70.8(13) . . ?
O6WB Gd16 O20Q 139.0(12) . . ?
O6WB Gd16 Gd17 128.2(10) . . ?
O7WB Gd16 Gd1 119.0(9) . . ?
O7WB Gd16 Gd13 112.8(9) . . ?
O7WB Gd16 O1 122.5(9) . . ?
O7WB Gd16 O19Q 76.3(9) . . ?
O7WB Gd16 N3 70.6(9) . . ?
O7WB Gd16 O20Q 79.4(9) . . ?
O7WB Gd16 Gd17 66.4(8) . . ?
O7WB Gd16 O6WB 63.7(12) . . ?
Gd1 Gd17 H8WC 138.2 . . ?
Gd1 Gd17 H8WD 107.0 . . ?
Gd13 Gd17 Gd1 60.93(7) . . ?
Gd13 Gd17 H8WC 151.2 . . ?
Gd13 Gd17 H8WD 139.4 . . ?
Gd13 Gd17 Gd16 63.4(2) . . ?
O13 Gd17 Gd1 95.02(18) . . ?
O13 Gd17 Gd13 42.13(17) . . ?
O13 Gd17 N26 65.4(4) . . ?
O13 Gd17 H8WC 126.8 . . ?
O13 Gd17 H8WD 152.6 . . ?
O13 Gd17 Gd16 101.9(4) . . ?
O18Q Gd17 Gd1 36.00(16) . . ?
O18Q Gd17 Gd13 41.23(19) . . ?
O18Q Gd17 O13 61.3(2) . . ?
O18Q Gd17 O12 85.8(4) . . ?
O18Q Gd17 N26 77.4(4) . . ?
O18Q Gd17 H8WC 167.5 . . ?
O18Q Gd17 H8WD 142.9 . . ?
O18Q Gd17 Gd16 79.9(3) . . ?
O19Q Gd17 Gd1 77.3(2) . . ?
O19Q Gd17 Gd13 39.5(2) . . ?
O19Q Gd17 O13 66.5(3) . . ?
O19Q Gd17 O18Q 76.5(3) . . ?
O19Q Gd17 O12 150.1(4) . . ?
O19Q Gd17 N26 131.7(4) . . ?
O19Q Gd17 N27 93.5(6) . . ?
O19Q Gd17 O20Q 76.0(5) . . ?
O19Q Gd17 H8WC 114.8 . . ?
O19Q Gd17 H8WD 102.0 . . ?
O19Q Gd17 Gd16 38.5(3) . . ?
O12 Gd17 Gd1 74.3(2) . . ?
O12 Gd17 Gd13 127.0(3) . . ?
O12 Gd17 O13 124.9(6) . . ?
O12 Gd17 N26 65.0(5) . . ?
O12 Gd17 H8WC 81.7 . . ?
O12 Gd17 H8WD 77.9 . . ?
O12 Gd17 Gd16 115.2(3) . . ?
N26 Gd17 Gd1 102.9(4) . . ?
N26 Gd17 Gd13 97.6(3) . . ?
N26 Gd17 H8WC 97.1 . . ?
N26 Gd17 H8WD 122.9 . . ?
N26 Gd17 Gd16 157.3(3) . . ?
N27 Gd17 Gd1 155.8(4) . . ?
N27 Gd17 Gd13 97.7(4) . . ?
N27 Gd17 O13 60.8(4) . . ?
N27 Gd17 O18Q 120.3(4) . . ?
N27 Gd17 O12 116.3(6) . . ?
N27 Gd17 N26 66.5(5) . . ?
N27 Gd17 H8WC 66.0 . . ?
N27 Gd17 H8WD 96.8 . . ?
N27 Gd17 Gd16 125.5(6) . . ?
O20Q Gd17 Gd1 33.9(2) . . ?
O20Q Gd17 Gd13 81.9(3) . . ?
O20Q Gd17 O13 123.0(3) . . ?
O20Q Gd17 O18Q 69.5(3) . . ?
O20Q Gd17 O12 75.3(4) . . ?
O20Q Gd17 N26 129.5(6) . . ?
O20Q Gd17 N27 164.0(8) . . ?
O20Q Gd17 H8WC 107.1 . . ?
O20Q Gd17 H8WD 74.1 . . ?
O20Q Gd17 Gd16 40.4(4) . . ?
O8W Gd17 Gd1 126.2(5) . . ?
O8W Gd17 Gd13 138.5(7) . . ?
O8W Gd17 O13 133.3(5) . . ?
O8W Gd17 O18Q 162.0(6) . . ?
O8W Gd17 O19Q 99.1(8) . . ?
O8W Gd17 O12 90.3(5) . . ?
O8W Gd17 N26 116.6(6) . . ?
O8W Gd17 N27 77.1(5) . . ?
O8W Gd17 O20Q 92.5(6) . . ?
O8W Gd17 H8WC 19.6 . . ?
O8W Gd17 H8WD 20.1 . . ?
O8W Gd17 Gd16 85.9(6) . . ?
H8WC Gd17 H8WD 33.3 . . ?
Gd16 Gd17 Gd1 57.92(14) . . ?
Gd16 Gd17 H8WC 105.5 . . ?
Gd16 Gd17 H8WD 77.3 . . ?
Gd16 O6WB H6WC 128.5 . . ?
Gd16 O6WB H6WD 127.0 . . ?
H6WC O6WB H6WD 104.5 . . ?
Gd16 O7WB H7WC 105.0 . . ?
Gd16 O7WB H7WD 123.3 . . ?
H7WC O7WB H7WD 97.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd7 O5 C13 O6 -41.2(15) . . . . ?
Gd7 O5 C13 C14 137.5(7) . . . . ?
Gd7 O17 C49 O18 -41.2(13) . . . . ?
Gd7 O17 C49 C50 138.9(6) . . . . ?
Gd10 O15 C43 O16 -35.1(14) . . . . ?
Gd10 O15 C43 C44 146.0(7) . . . . ?
Gd10 O7 C19 O8 -46.9(15) . . . . ?
Gd10 O7 C19 C20 134.8(9) . . . . ?
Gd4 O19 C55 O20 -40.2(17) . . . . ?
Gd4 O19 C55 C56 138.1(9) . . . . ?
Gd4 O3 C7 O4 -40.4(16) . . . . ?
Gd4 O3 C7 C8 143.9(8) . . . . ?
Gd9 O17 C49 O18 174.9(6) . . . . ?
Gd9 O17 C49 C50 -5.0(9) . . . . ?
Gd9 O16 C43 O15 15.8(14) . . . . ?
Gd9 O16 C43 C44 -165.3(7) . . . . ?
Gd9 N17 C54 N16 165.9(8) . . . . ?
Gd9 N17 C52 C51 14.6(14) . . . . ?
Gd9 N17 C52 C53 -166.4(8) . . . . ?
Gd9 N18 C50 C49 37.0(8) . . . . ?
Gd9 N18 C50 C51 -82.8(8) . . . . ?
Gd9 O26 C73 O25 14(2) . . . . ?
Gd9 O26 C73 C74 -168.3(12) . . . . ?
Gd5 O5 C13 O6 172.0(7) . . . . ?
Gd5 O5 C13 C14 -9.2(11) . . . . ?
Gd5 O4 C7 O3 13.3(16) . . . . ?
Gd5 O4 C7 C8 -171.0(8) . . . . ?
Gd5 N8 C18 N7 171.1(9) . . . . ?
Gd5 N8 C16 C15 10.0(17) . . . . ?
Gd5 N8 C16 C17 -173.7(9) . . . . ?
Gd5 O23 C67 O24 23(3) . . . . ?
Gd5 O23 C67 C68 -159.9(12) . . . . ?
Gd1 O1 C1 O2 -38(2) . . . . ?
Gd1 O1 C1 C2 146.1(10) . . . . ?
Gd1 O11 C31 O12 -49(2) . . . . ?
Gd1 O11 C31 C32 133.4(13) . . . . ?
Gd13 O13 C37 O14 -34.1(18) . . . . ?
Gd13 O13 C37 C38 144.4(10) . . . . ?
Gd13 O9 C25 C26 139.2(11) . . . . ?
Gd13 O9 C25 O10 -42(2) . . . . ?
Gd12 O15 C43 O16 169.2(7) . . . . ?
Gd12 O15 C43 C44 -9.7(11) . . . . ?
Gd12 O14 C37 O13 12.5(18) . . . . ?
Gd12 O14 C37 C38 -165.8(9) . . . . ?
Gd12 N29 C46 C45 8.9(13) . . . . ?
Gd12 N29 C46 C47 -169.7(7) . . . . ?
Gd12 N29 C48 N28 171.0(7) . . . . ?
Gd12 O28 C79 O27 16(3) . . . . ?
Gd12 O28 C79 C80 -163.7(12) . . . . ?
Gd12 N30 C44 C43 37.4(9) . . . . ?
Gd12 N30 C44 C45 -84.5(8) . . . . ?
Gd6 O19 C55 O20 174.6(8) . . . . ?
Gd6 O19 C55 C56 -7.2(13) . . . . ?
Gd6 O18 C49 O17 9.8(12) . . . . ?
Gd6 O18 C49 C50 -170.3(5) . . . . ?
Gd6 O24 C67 O23 -13(3) . . . . ?
Gd6 O24 C67 C68 169.7(11) . . . . ?
Gd6 N20 C58 C57 17(2) . . . . ?
Gd6 N20 C58 C59 -168.4(12) . . . . ?
Gd6 N20 C60 N19 169.9(11) . . . . ?
Gd6 N21 C56 C55 39.2(12) . . . . ?
Gd6 N21 C56 C57 -78.2(11) . . . . ?
Gd2 O3 C7 O4 170.9(8) . . . . ?
Gd2 O3 C7 C8 -4.8(13) . . . . ?
Gd2 O2 C1 O1 18(2) . . . . ?
Gd2 O2 C1 C2 -166.2(9) . . . . ?
Gd2 O21 C61 O22 18(2) . . . . ?
Gd2 O21 C61 C62 -160.2(11) . . . . ?
Gd2 N5 C10 C11 -174.7(8) . . . . ?
Gd2 N5 C10 C9 9.0(15) . . . . ?
Gd2 N5 C12 N4 174.0(8) . . . . ?
Gd2 N6 C8 C7 41.3(11) . . . . ?
Gd2 N6 C8 C9 -84.8(10) . . . . ?
Gd8 O7 C19 O8 173.4(7) . . . . ?
Gd8 O7 C19 C20 -4.9(12) . . . . ?
Gd8 O6 C13 O5 11.5(14) . . . . ?
Gd8 O6 C13 C14 -167.3(6) . . . . ?
Gd8 O25 C73 O26 -13(2) . . . . ?
Gd8 O25 C73 C74 169.2(11) . . . . ?
Gd8 N12 C20 C19 37.3(11) . . . . ?
Gd8 N12 C20 C21 -83.2(10) . . . . ?
Gd8 N11 C24 N10 167.1(13) . . . . ?
Gd8 N11 C22 C21 21(2) . . . . ?
Gd8 N11 C22 C23 -163.3(12) . . . . ?
Gd3 O11 C31 O12 170.2(12) . . . . ?
Gd3 O11 C31 C32 -8(2) . . . . ?
Gd3 O20 C55 O19 6.6(16) . . . . ?
Gd3 O20 C55 C56 -171.6(8) . . . . ?
Gd3 O22 C61 O21 -2(2) . . . . ?
Gd3 O22 C61 C62 176.2(9) . . . . ?
Gd3 N23 C36 N22 165.8(9) . . . . ?
Gd3 N23 C34 C35 -162.7(11) . . . . ?
Gd3 N23 C34 C33 15(2) . . . . ?
Gd3 N24 C32 C31 38.0(17) . . . . ?
Gd3 N24 C32 C33 -83.2(12) . . . . ?
Gd11 O9 C25 C26 -4.7(16) . . . . ?
Gd11 O9 C25 O10 173.6(11) . . . . ?
Gd11 O27 C79 O28 -6(3) . . . . ?
Gd11 O27 C79 C80 173.7(11) . . . . ?
Gd11 O8 C19 O7 9.6(14) . . . . ?
Gd11 O8 C19 C20 -172.1(7) . . . . ?
Gd11 N15 C26 C25 40.8(17) . . . . ?
Gd11 N15 C26 C27 -84.6(13) . . . . ?
Gd11 N14 C30 N13 160.5(10) . . . . ?
Gd11 N14 C28 C29 -162.3(13) . . . . ?
Gd11 N14 C28 C27 23(2) . . . . ?
Gd14 O1 C1 O2 174.7(10) . . . . ?
Gd14 O1 C1 C2 -1.6(16) . . . . ?
Gd14 N2 C6 N1 171.7(11) . . . . ?
Gd14 N2 C4 C5 -168.9(13) . . . . ?
Gd14 N2 C4 C3 11(2) . . . . ?
Gd15 O13 C37 O14 168.1(9) . . . . ?
Gd15 O13 C37 C38 -13.4(15) . . . . ?
Gd15 O12 C31 O11 11(2) . . . . ?
Gd15 O12 C31 C32 -170.7(12) . . . . ?
Gd15 N26 C40 C41 -164.6(10) . . . . ?
Gd15 N26 C40 C39 15(2) . . . . ?
Gd15 N26 C42 N25 168.4(9) . . . . ?
Gd15 N27 C38 C37 33.3(17) . . . . ?
Gd15 N27 C38 C39 -85.7(11) . . . . ?
O5 C13 C14 N9 -19.1(11) . . . . ?
O5 C13 C14 C15 100.9(10) . . . . ?
O17 C49 C50 N18 -20.6(10) . . . . ?
O17 C49 C50 C51 101.1(9) . . . . ?
O19 C55 C56 N21 -21.3(15) . . . . ?
O19 C55 C56 C57 97.1(13) . . . . ?
O15 C43 C44 N30 -18.7(12) . . . . ?
O15 C43 C44 C45 103.6(10) . . . . ?
O3 C7 C8 N6 -24.6(14) . . . . ?
O3 C7 C8 C9 101.3(12) . . . . ?
O7 C19 C20 N12 -22.3(14) . . . . ?
O7 C19 C20 C21 98.9(13) . . . . ?
O18 C49 C50 N18 159.5(8) . . . . ?
O18 C49 C50 C51 -78.8(10) . . . . ?
O4 C7 C8 N6 159.3(10) . . . . ?
O4 C7 C8 C9 -74.7(13) . . . . ?
O1 C1 C2 N3 -25.1(17) . . . . ?
O1 C1 C2 C3 97.7(15) . . . . ?
O13 C37 C38 N27 -14.5(18) . . . . ?
O13 C37 C38 C39 103.2(13) . . . . ?
O16 C43 C44 N30 162.4(8) . . . . ?
O16 C43 C44 C45 -75.3(12) . . . . ?
O14 C37 C38 N27 164.0(13) . . . . ?
O14 C37 C38 C39 -78.3(15) . . . . ?
O6 C13 C14 N9 159.7(8) . . . . ?
O6 C13 C14 C15 -80.2(11) . . . . ?
O2 C1 C2 N3 158.3(12) . . . . ?
O2 C1 C2 C3 -78.8(17) . . . . ?
O9 C25 C26 N15 -25(2) . . . . ?
O9 C25 C26 C27 100.5(16) . . . . ?
O9 C25 O10 Gd14 13(2) . . . . ?
O9 C25 O10 Gd16 2(2) . . . . ?
N17 C54 N16 C53 3.2(15) . . . . ?
N17 C52 C53 N16 2.0(14) . . . . ?
O24 C67 C68 N36 -3(2) . . . . ?
O24 C67 C68 C69 113.8(19) . . . . ?
O25 C73 C74 N39 -6(2) . . . . ?
O25 C73 C74 C75 120.4(15) . . . . ?
O21 C61 C62 N33 173.5(13) . . . . ?
O21 C61 C62 C63 -63.0(17) . . . . ?
N29 C46 C45 C44 -29.5(14) . . . . ?
N29 C46 C47 N28 -1.6(12) . . . . ?
N29 C48 N28 C47 0.4(13) . . . . ?
O20 C55 C56 N21 157.0(10) . . . . ?
O20 C55 C56 C57 -84.5(14) . . . . ?
O28 C79 C80 C81 -65(2) . . . . ?
O28 C79 C80 N42 171.3(15) . . . . ?
O22 C61 C62 N33 -5.2(18) . . . . ?
O22 C61 C62 C63 118.3(13) . . . . ?
O27 C79 C80 C81 115.3(18) . . . . ?
O27 C79 C80 N42 -8(2) . . . . ?
O8 C19 C20 N12 159.3(10) . . . . ?
O8 C19 C20 C21 -79.5(14) . . . . ?
N18 C50 C51 C52 67.7(11) . . . . ?
C49 C50 C51 C52 -53.6(12) . . . . ?
C50 C51 C52 N17 -31.8(15) . . . . ?
C50 C51 C52 C53 149.4(12) . . . . ?
C54 N17 C52 C51 -179.1(10) . . . . ?
C54 N17 C52 C53 -0.2(12) . . . . ?
C54 N16 C53 C52 -3.1(15) . . . . ?
C51 C52 C53 N16 -179.0(11) . . . . ?
C52 N17 C54 N16 -1.9(13) . . . . ?
O26 C73 C74 N39 176.3(14) . . . . ?
O26 C73 C74 C75 -57.7(18) . . . . ?
N5 C10 C11 N4 2.4(15) . . . . ?
N5 C10 C9 C8 -30.6(16) . . . . ?
N5 C12 N4 C11 2.0(16) . . . . ?
C13 C14 N9 Gd5 38.3(9) . . . . ?
C13 C14 C15 C16 -48.8(14) . . . . ?
N6 C8 C9 C10 72.9(13) . . . . ?
N20 C58 C57 C56 -38(2) . . . . ?
N20 C58 C59 N19 2(2) . . . . ?
N20 C60 N19 C59 -2(2) . . . . ?
N9 C14 C15 C16 71.2(13) . . . . ?
N21 C56 C57 C58 72.0(18) . . . . ?
C46 N29 C48 N28 -1.3(11) . . . . ?
C46 C45 C44 C43 -50.9(13) . . . . ?
C46 C45 C44 N30 70.2(11) . . . . ?
C46 C47 N28 C48 0.8(13) . . . . ?
C48 N29 C46 C45 -179.7(9) . . . . ?
C48 N29 C46 C47 1.8(11) . . . . ?
C7 C8 C9 C10 -50.9(14) . . . . ?
N24 C32 C31 O11 -21(2) . . . . ?
N24 C32 C31 O12 160.9(15) . . . . ?
N24 C32 C33 C34 73.1(18) . . . . ?
C45 C46 C47 N28 179.9(10) . . . . ?
N11 C24 N10 C23 -5(2) . . . . ?
N11 C22 C21 C20 -35(3) . . . . ?
N11 C22 C23 N10 1(2) . . . . ?
C47 C46 C45 C44 148.7(11) . . . . ?
N8 C18 N7 C17 6.1(17) . . . . ?
N8 C16 C15 C14 -32.7(17) . . . . ?
N8 C16 C17 N7 1.9(15) . . . . ?
C55 C56 C57 C58 -47.1(19) . . . . ?
C10 N5 C12 N4 -0.5(13) . . . . ?
C10 C11 N4 C12 -2.7(16) . . . . ?
N15 C26 C27 C28 73.0(19) . . . . ?
C18 N8 C16 C15 -174.7(11) . . . . ?
C18 N8 C16 C17 1.6(15) . . . . ?
C18 N7 C17 C16 -4.8(16) . . . . ?
C1 C2 N3 Gd14 42.4(14) . . . . ?
C1 C2 N3 Gd16 48.0(13) . . . . ?
C1 C2 C3 C4 -46(2) . . . . ?
N2 C4 C5 N1 -2(2) . . . . ?
N2 C4 C3 C2 -36(2) . . . . ?
N26 C40 C41 N25 -2.6(16) . . . . ?
N26 C40 C39 C38 -31(2) . . . . ?
C37 C38 C39 C40 -52.2(19) . . . . ?
N27 C38 C39 C40 68.8(17) . . . . ?
C58 N20 C60 N19 2.8(18) . . . . ?
N14 C28 C27 C26 -37(3) . . . . ?
C25 C26 C27 C28 -53(2) . . . . ?
C11 C10 C9 C8 153.8(13) . . . . ?
C12 N5 C10 C11 -1.2(12) . . . . ?
C12 N5 C10 C9 -177.5(10) . . . . ?
C60 N20 C58 C57 -178.0(16) . . . . ?
C60 N20 C58 C59 -2.9(18) . . . . ?
C60 N19 C59 C58 0(2) . . . . ?
C40 N26 C42 N25 1.2(15) . . . . ?
C40 C41 N25 C42 3.6(18) . . . . ?
C16 N8 C18 N7 -4.7(15) . . . . ?
C41 C40 C39 C38 147.8(16) . . . . ?
C41 N25 C42 N26 -3.1(18) . . . . ?
C39 C40 C41 N25 178.0(14) . . . . ?
N3 C2 C3 C4 72.5(18) . . . . ?
C24 N11 C22 C21 -179.2(16) . . . . ?
C24 N11 C22 C23 -3.8(18) . . . . ?
C24 N10 C23 C22 2(2) . . . . ?
C32 C33 C34 N23 -36(3) . . . . ?
C32 C33 C34 C35 142.1(17) . . . . ?
C22 N11 C24 N10 5(2) . . . . ?
C22 C21 C20 N12 69(2) . . . . ?
C22 C21 C20 C19 -52(2) . . . . ?
C15 C14 N9 Gd5 -79.8(8) . . . . ?
C15 C16 C17 N7 178.1(12) . . . . ?
C21 C22 C23 N10 176.1(17) . . . . ?
N13 C29 C28 N14 4(2) . . . . ?
N13 C29 C28 C27 178.6(18) . . . . ?
C29 N13 C30 N14 6.2(19) . . . . ?
C29 C28 C27 C26 150(2) . . . . ?
C30 N14 C28 C29 -1(2) . . . . ?
C30 N14 C28 C27 -175.0(17) . . . . ?
C30 N13 C29 C28 -6(2) . . . . ?
C28 N14 C30 N13 -3.4(18) . . . . ?
C17 C16 C15 C14 151.5(13) . . . . ?
C31 C32 C33 C34 -47(2) . . . . ?
C9 C10 C11 N4 178.5(12) . . . . ?
C26 C25 O10 Gd14 -169.0(11) . . . . ?
C26 C25 O10 Gd16 -179.6(12) . . . . ?
C57 C58 C59 N19 176.7(18) . . . . ?
C59 C58 C57 C56 148.3(18) . . . . ?
C6 N2 C4 C5 1(2) . . . . ?
C6 N2 C4 C3 -178.9(15) . . . . ?
C6 N1 C5 C4 3(3) . . . . ?
C35 N22 C36 N23 -0.9(18) . . . . ?
C33 C32 C31 O11 100.6(17) . . . . ?
C33 C32 C31 O12 -78(2) . . . . ?
C4 N2 C6 N1 0.8(18) . . . . ?
N22 C35 C34 N23 -1.6(19) . . . . ?
N22 C35 C34 C33 -179.6(16) . . . . ?
C23 C22 C21 C20 150.6(19) . . . . ?
C5 N1 C6 N2 -2(2) . . . . ?
C5 C4 C3 C2 144(2) . . . . ?
C36 N23 C34 C35 1.0(18) . . . . ?
C36 N23 C34 C33 179.1(16) . . . . ?
O23 C67 C68 N36 179.5(15) . . . . ?
O23 C67 C68 C69 -64(2) . . . . ?
C3 C2 N3 Gd14 -78.8(13) . . . . ?
C3 C2 N3 Gd16 -73.1(12) . . . . ?
C3 C4 C5 N1 177.5(17) . . . . ?
O10 C25 C26 N15 156.5(15) . . . . ?
O10 C25 C26 C27 -78(2) . . . . ?
C42 N26 C40 C41 0.9(15) . . . . ?
C42 N26 C40 C39 -179.7(14) . . . . ?
C34 N23 C36 N22 -0.1(17) . . . . ?
C34 C35 N22 C36 1.5(18) . . . . ?
C70 N35 C72 N34 -3(3) . . . . ?
C70 C69 C68 C67 -55(2) . . . . ?
C70 C69 C68 N36 61(2) . . . . ?
N35 C70 C69 C68 84(3) . . . . ?
N35 C70 C71 N34 1(2) . . . . ?
N35 C72 N34 C71 4(3) . . . . ?
C69 C70 N35 C72 -172.8(19) . . . . ?
C69 C70 C71 N34 175.9(18) . . . . ?
C72 N34 C71 C70 -3(3) . . . . ?
C71 C70 N35 C72 2(3) . . . . ?
C71 C70 C69 C68 -89(2) . . . . ?
C82 C81 C80 C79 -59(2) . . . . ?
C82 C81 C80 N42 62(2) . . . . ?
C82 N41 C84 N40 -2(2) . . . . ?
C81 C82 N41 C84 -177.7(17) . . . . ?
C81 C82 C83 N40 179.4(18) . . . . ?
N41 C82 C81 C80 84(2) . . . . ?
N41 C82 C83 N40 2(2) . . . . ?
C84 N40 C83 C82 -3(3) . . . . ?
C83 C82 C81 C80 -93(2) . . . . ?
C83 C82 N41 C84 0(2) . . . . ?
C83 N40 C84 N41 3(3) . . . . ?
C64 C63 C62 C61 -63.2(18) . . . . ?
C64 C63 C62 N33 60.1(19) . . . . ?
C64 N32 C66 N31 -4(3) . . . . ?
C63 C64 N32 C66 -177.1(16) . . . . ?
C63 C64 C65 N31 178.6(17) . . . . ?
N32 C64 C63 C62 89(2) . . . . ?
N32 C64 C65 N31 -4(2) . . . . ?
C66 N31 C65 C64 2(3) . . . . ?
C65 C64 C63 C62 -94(2) . . . . ?
C65 C64 N32 C66 5(3) . . . . ?
C65 N31 C66 N32 1(3) . . . . ?
N39 C74 C75 C76 61(2) . . . . ?
C73 C74 C75 C76 -63(2) . . . . ?
C74 C75 C76 N38 93(3) . . . . ?
C74 C75 C76 C77 -88(3) . . . . ?
C75 C76 N38 C78 -177(2) . . . . ?
C75 C76 C77 N37 179(2) . . . . ?
C76 N38 C78 N37 -4(2) . . . . ?
C76 C77 N37 C78 0(3) . . . . ?
N38 C76 C77 N37 -2(4) . . . . ?
N38 C78 N37 C77 3(2) . . . . ?
C77 C76 N38 C78 4(3) . . . . ?
Gd16 O1 C1 O2 164.6(12) . . . . ?
Gd16 O1 C1 C2 -11.6(17) . . . . ?
Gd16 N2 C6 N1 171.4(11) . . . . ?
Gd16 N2 C4 C5 -167.8(14) . . . . ?
Gd16 N2 C4 C3 12(2) . . . . ?
Gd17 O13 C37 O14 -179.2(9) . . . . ?
Gd17 O13 C37 C38 -0.8(15) . . . . ?
Gd17 O12 C31 O11 25(2) . . . . ?
Gd17 O12 C31 C32 -157.3(12) . . . . ?
Gd17 N26 C40 C41 -168.2(9) . . . . ?
Gd17 N26 C40 C39 11.1(19) . . . . ?
Gd17 N26 C42 N25 171.0(9) . . . . ?
Gd17 N27 C38 C37 24(2) . . . . ?
Gd17 N27 C38 C39 -94.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.951(9)
2 0.049(9)
# start Validation Reply Form
_vrf_PLAT910_gdcl15_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gdi15_sq
_database_code_depnum_ccdc_archive 'CCDC 2015733'
loop_
_audit_author_name
_audit_author_address
'Huang weiming'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H154 Gd15 I0.5 N42 O57, 4(I), 10(Cl O4), 3.5(O)'
_chemical_formula_sum            'C84 H154 Cl10 Gd15 I4.50 N42 O100.50'
_chemical_formula_weight         6644.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   19.544(3)
_cell_length_b                   31.669(5)
_cell_length_c                   34.405(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21294(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0854 after correction.
The Ratio of minimum to maximum transmission is 0.8069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12498
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            326979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                36710
_reflns_number_total             43700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.424
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2553
_refine_ls_number_reflns         43700
_refine_ls_number_restraints     2578
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+544.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2114
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(2)
 0.11(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{O21Q, I1}
4. Restrained distances
 Cl8-O58 = Cl8-O57 = Cl8-O59 = Cl8-O60
 1.5 with sigma of 0.02
 Cl3B-O40B = Cl3B-O38B = Cl3B-O39B = Cl3B-O37B
 1.5 with sigma of 0.02
 Cl10-O67 = Cl10-O66 = Cl10-O68 = Cl10-O65
 1.5 with sigma of 0.02
 Cl11-O71 = Cl11-O72 = Cl11-O70 = Cl11-O69
 1.5 with sigma of 0.02
 Cl12-O73 = Cl12-O74 = Cl12-O75 = Cl12-O76
 1.5 with sigma of 0.02
 N1-C6 = N2-C6 = N2-C4 = C5-C4 = N1-C5
 1.37 with sigma of 0.02
 N11-C22 = N11-C24 = N10-C24 = N10-C23 = C23-C22
 1.37 with sigma of 0.02
 C57-C56 = N30-C56 = C56-C55
 1.5 with sigma of 0.02
 C59-C58 = N29-C58 = N29-C60 = N28-C60 = N28-C59
 1.37 with sigma of 0.02
 N35-C70 = C71-C70 = N34-C71 = N34-C72 = N35-C72
 1.37 with sigma of 0.02
 Cl9-O63 = Cl9-O62 = Cl9-O61 = Cl9-O64
 1.5 with sigma of 0.02
 C77-C76 = N37-C77 = N37-C78 = N38-C78 = N38-C76
 1.37 with sigma of 0.02
 Cl2-O29 = Cl2-O30 = Cl2-O31 = Cl2-O32
 1.5 with sigma of 0.02
 Cl1-O34 = Cl1-O33 = Cl1-O36 = Cl1-O35
 1.5 with sigma of 0.02
 Cl4A-O43A = Cl4A-O44A = Cl4A-O42A = Cl4A-O41A
 1.5 with sigma of 0.02
 C83-C82 = C83-N40 = C84-N40 = C84-N41 = N41-C82
 1.37 with sigma of 0.02
 C65-C64 = N31-C65 = N31-C66 = N32-C66 = N32-C64
 1.37 with sigma of 0.02
 Cl13-O77 = Cl13-O80 = Cl13-O78 = Cl13-O79
 1.5 with sigma of 0.02
 Cl5-O46 = Cl5-O47 = Cl5-O48 = Cl5-O45
 1.5 with sigma of 0.02
 Cl6-O49 = Cl6-O51 = Cl6-O52 = Cl6-O50
 1.5 with sigma of 0.02
 Cl7-O55 = Cl7-O54 = Cl7-O56 = Cl7-O53
 1.5 with sigma of 0.02
 Cl4B-O43B = Cl4B-O41B = Cl4B-O44B = Cl4B-O42B
 1.5 with sigma of 0.02
 Cl3A-O38A = Cl3A-O40A = Cl3A-O39A = Cl3A-O37A
 1.5 with sigma of 0.02
 C63-C64 = C63-C62
 1.5 with sigma of 0.02
 O2WB-O3W
 2.3 with sigma of 0.04
 C5-C6 = N1-N2
 2.2 with sigma of 0.04
 N1-C4 = N2-C5
 2.2 with sigma of 0.04
 N37-C76 = N38-C77
 2.2 with sigma of 0.04
 N38-N37 = C78-C77
 2.2 with sigma of 0.04
 N34-N35 = C72-C71
 2.2 with sigma of 0.04
 C72-C70 = N35-C71
 2.2 with sigma of 0.04
 C84-C83 = N40-N41
 2.2 with sigma of 0.04
 C83-N41 = N40-C82
 2.2 with sigma of 0.04
 N32-N31 = C65-C66
 2.2 with sigma of 0.04
 N32-C65 = N31-C64
 2.2 with sigma of 0.04
 C12-C10 = N4-N5
 2.2 with sigma of 0.04
 H39B-I7
 2.3 with sigma of 0.04
 I8-H42C
 2.3 with sigma of 0.04
 H4WB-H27B
 2.2 with sigma of 0.04
 O54-O60_$2
 3.2 with sigma of 0.04
 O60-O54_$3
 3.3 with sigma of 0.04
 O67-O12W_$4
 3.2 with sigma of 0.04
 O67-O69
 3.22 with sigma of 0.04
 O12W-O67_$5
 3.22 with sigma of 0.04
 O69-O67
 3.3 with sigma of 0.04
 N22-O40A
 3.3 with sigma of 0.04
 O62_$1-O72
 3.2 with sigma of 0.04
 C52-C54
 2.2 with sigma of 0.04
 O38A_$3-N41
 3.2 with sigma of 0.04
 H39A-H77
 2.2 with sigma of 0.04
 Gd3-H9WA \\sim Gd3-H9WB
 with sigma of 0.02
 Cl3B-O40B \\sim Cl3B-O38B \\sim Cl3B-O39B \\sim Cl3B-O37B
 with sigma of 0.02
 O40B-O39B \\sim O38B-O37B \\sim O40B-O37B \\sim O38B-O39B \\sim O40B-O38B
\\sim O39B-O37B
 with sigma of 0.04
 Cl8-O58 \\sim Cl8-O57 \\sim Cl8-O59 \\sim Cl8-O60
 with sigma of 0.02
 O58-O59 \\sim O57-O60 \\sim O58-O60 \\sim O57-O59 \\sim O58-O57 \\sim O59-O60
 with sigma of 0.04
 Cl10-O67 \\sim Cl10-O66 \\sim Cl10-O68 \\sim Cl10-O65
 with sigma of 0.02
 O67-O68 \\sim O66-O65 \\sim O67-O65 \\sim O66-O68 \\sim O67-O66 \\sim O68-O65
 with sigma of 0.04
 Cl12-O73 \\sim Cl12-O74 \\sim Cl12-O75 \\sim Cl12-O76
 with sigma of 0.02
 O73-O75 \\sim O74-O76 \\sim O73-O76 \\sim O74-O75 \\sim O73-O74 \\sim O75-O76
 with sigma of 0.04
 O71-O70 \\sim O72-O69 \\sim O71-O69 \\sim O72-O70 \\sim O71-O72 \\sim O70-O69
 with sigma of 0.04
 Cl11-O71 \\sim Cl11-O72 \\sim Cl11-O70 \\sim Cl11-O69
 with sigma of 0.02
 O63-O61 \\sim O62-O64 \\sim O63-O64 \\sim O62-O61 \\sim O63-O62 \\sim O61-O64
 with sigma of 0.04
 Cl9-O63 \\sim Cl9-O62 \\sim Cl9-O61 \\sim Cl9-O64
 with sigma of 0.02
 O29-O31 \\sim O30-O32 \\sim O29-O32 \\sim O30-O31 \\sim O29-O30 \\sim O31-O32
 with sigma of 0.04
 Cl2-O29 \\sim Cl2-O30 \\sim Cl2-O31 \\sim Cl2-O32
 with sigma of 0.02
 Cl1-O34 \\sim Cl1-O33 \\sim Cl1-O36 \\sim Cl1-O35
 with sigma of 0.02
 O34-O36 \\sim O33-O35 \\sim O34-O35 \\sim O33-O36 \\sim O34-O33 \\sim O36-O35
 with sigma of 0.04
 O43A-O42A \\sim O44A-O41A \\sim O43A-O41A \\sim O44A-O42A \\sim O43A-O44A
\\sim O42A-O41A
 with sigma of 0.04
 Cl4A-O43A \\sim Cl4A-O44A \\sim Cl4A-O42A \\sim Cl4A-O41A
 with sigma of 0.02
 O77-O78 \\sim O80-O79 \\sim O77-O79 \\sim O80-O78 \\sim O77-O80 \\sim O78-O79
 with sigma of 0.04
 Cl13-O77 \\sim Cl13-O80 \\sim Cl13-O78 \\sim Cl13-O79
 with sigma of 0.02
 Cl5-O46 \\sim Cl5-O47 \\sim Cl5-O48 \\sim Cl5-O45
 with sigma of 0.02
 O46-O48 \\sim O47-O45 \\sim O46-O45 \\sim O47-O48 \\sim O46-O47 \\sim O48-O45
 with sigma of 0.04
 O49-O52 \\sim O51-O50 \\sim O49-O50 \\sim O51-O52 \\sim O49-O51 \\sim O52-O50
 with sigma of 0.04
 Cl6-O49 \\sim Cl6-O51 \\sim Cl6-O52 \\sim Cl6-O50
 with sigma of 0.02
 Cl7-O55 \\sim Cl7-O54 \\sim Cl7-O56 \\sim Cl7-O53
 with sigma of 0.02
 O55-O56 \\sim O54-O53 \\sim O55-O53 \\sim O54-O56 \\sim O55-O54 \\sim O56-O53
 with sigma of 0.04
 O43B-O44B \\sim O41B-O42B \\sim O43B-O42B \\sim O41B-O44B \\sim O43B-O41B
\\sim O44B-O42B
 with sigma of 0.04
 Cl4B-O43B \\sim Cl4B-O41B \\sim Cl4B-O44B \\sim Cl4B-O42B
 with sigma of 0.02
 O38A-O39A \\sim O40A-O37A \\sim O38A-O37A \\sim O40A-O39A \\sim O38A-O40A
\\sim O39A-O37A
 with sigma of 0.04
 Cl3A-O38A \\sim Cl3A-O40A \\sim Cl3A-O39A \\sim Cl3A-O37A
 with sigma of 0.02
 Gd5-H7WA \\sim Gd5-H7WB
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
O9W \\sim Gd3: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
O2WA \\sim Gd14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
O3W \\sim Gd14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Cl8 \\sim O57 \\sim O59 \\sim O60 \\sim O58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3B \\sim O40B \\sim O38B \\sim O39B \\sim O37B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl10 \\sim O67 \\sim O66 \\sim O68 \\sim O65: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl11 \\sim O71 \\sim O72 \\sim O70 \\sim O69: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl12 \\sim O73 \\sim O74 \\sim O75 \\sim O76: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2 \\sim N1 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N11 \\sim N10 \\sim C23 \\sim C22 \\sim C24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O13 \\sim O14 \\sim N29 \\sim N30 \\sim N28 \\sim C55 \\sim C56 \\sim C58 \\sim
C59 \\sim C60 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N35 \\sim N34 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl9 \\sim O62 \\sim O61 \\sim O64 \\sim O63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N38 \\sim N37 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim O29 \\sim O30 \\sim O31 \\sim O32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O34 \\sim O33 \\sim O36 \\sim O35: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl4A \\sim O43A \\sim O44A \\sim O42A \\sim O41A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C83 \\sim C82 \\sim N41 \\sim C84 \\sim N40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O21 \\sim O22 \\sim C61 \\sim C62 \\sim N33 \\sim C63 \\sim C64 \\sim C65 \\sim
N31 \\sim C66 \\sim N32: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl13 \\sim O77 \\sim O80 \\sim O78 \\sim O79: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim O46 \\sim O47 \\sim O48 \\sim O45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O49 \\sim O51 \\sim O52 \\sim O50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl7 \\sim O55 \\sim O54 \\sim O56 \\sim O53: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl4B \\sim O43B \\sim O41B \\sim O44B \\sim O42B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl3A \\sim O38A \\sim O40A \\sim O39A \\sim O37A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O23 \\sim O24 \\sim C67 \\sim C68 \\sim N36 \\sim C69 \\sim C70 \\sim C71 \\sim
N34 \\sim C72 \\sim N35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O25 \\sim O26 \\sim C73 \\sim C74 \\sim N39 \\sim C75 \\sim C76 \\sim C77 \\sim
N37 \\sim C78 \\sim N38: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O6W \\sim Gd9: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C16 \\sim N8 \\sim C18 \\sim N7 \\sim C17: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2WB \\sim Gd14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C11 \\sim C10 \\sim N5 \\sim C12 \\sim N4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C52 \\sim N26 \\sim C54 \\sim N25 \\sim C53: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(N19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(O1W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O2WA) \\sim Ueq, Uanis(N38)
\\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(O13Q) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2WB) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O65) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(O67) \\sim Ueq, Uanis(O66)
\\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O58) \\sim Ueq, Uanis(Cl8) \\sim Ueq,
Uanis(O57) \\sim Ueq, Uanis(O59) \\sim Ueq, Uanis(O60) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O71) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(O72) \\sim Ueq, Uanis(O70)
\\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(Cl12) \\sim Ueq,
Uanis(O73) \\sim Ueq, Uanis(O74) \\sim Ueq, Uanis(O76) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31)
\\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O36)
\\sim Ueq, Uanis(O35) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O62) \\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(O64)
\\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O44A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(O43A) \\sim Ueq,
Uanis(O42A) \\sim Ueq, Uanis(O41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(N35) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(N41) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(N40) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O13Q) \\sim Ueq, Uanis(O10Q) \\sim Ueq, Uanis(O5Q) \\sim Ueq, Uanis(O3Q)
\\sim Ueq, Uanis(O6Q) \\sim Ueq, Uanis(O13Q) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O80) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(O78)
\\sim Ueq, Uanis(O79) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O45) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O47)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O50) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(O51)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O56) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(O54)
\\sim Ueq, Uanis(O53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O44B) \\sim Ueq, Uanis(Cl4B) \\sim Ueq, Uanis(O43B) \\sim Ueq,
Uanis(O41B) \\sim Ueq, Uanis(O42B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13Q) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N39)
\\sim Ueq, Uanis(O17Q) \\sim Ueq, Uanis(O18Q) \\sim Ueq, Uanis(O7Q) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13Q) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(I3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O37A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(O38A) \\sim Ueq,
Uanis(O40A) \\sim Ueq, Uanis(O39A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O40B) \\sim Ueq, Uanis(Cl3B) \\sim Ueq, Uanis(O38B) \\sim Ueq,
Uanis(O39B) \\sim Ueq, Uanis(O37B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N14) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O16Q) \\sim Ueq, Uanis(O15Q) \\sim Ueq, Uanis(O11Q) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6Q) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O20Q) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2Q) \\sim Ueq, Uanis(O11Q) \\sim Ueq, Uanis(O10Q) \\sim Ueq, Uanis(O8Q)
\\sim Ueq, Uanis(O6Q) \\sim Ueq, Uanis(O7Q) \\sim Ueq, Uanis(O5Q) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O21Q) = Uanis(I1)
6. Rigid body (RIGU) restrains
 Cl8, O57, O59, O60, O58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3B, O40B, O38B, O39B, O37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, O67, O66, O68, O65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, O71, O72, O70, O69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, O73, O74, O75, O76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl9, O62, O61, O64, O63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O29, O30, O31, O32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O34, O33, O36, O35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4A, O43A, O44A, O42A, O41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, O77, O80, O78, O79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O46, O47, O48, O45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O49, O51, O52, O50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, O55, O54, O56, O53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4B, O43B, O41B, O44B, O42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3A, O38A, O40A, O39A, O37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: I1(0.5) I2(0.5) I3(0.5) Cl2(0.5) O29(0.5) O30(0.5) O31(0.5)
 O32(0.5) O21Q(0.5) Cl1(0.5) O34(0.5) O33(0.5) O36(0.5) O35(0.5) Cl4A(0.75)
 O43A(0.75) O44A(0.75) O42A(0.75) O41A(0.75) I6(0.5) I8(0.25) O2WA(0.5)
 H2WA(0.5) H2WB(0.5) Cl3B(0.75) O40B(0.75) O38B(0.75) O39B(0.75) O37B(0.75)
 Cl5(0.5) O46(0.5) O47(0.5) O48(0.5) O45(0.5) Cl6(0.25) O49(0.25) O51(0.25)
 O52(0.25) O50(0.25) Cl7(0.25) O55(0.25) O54(0.25) O56(0.25) O53(0.25)
 Cl4B(0.25) O43B(0.25) O41B(0.25) O44B(0.25) O42B(0.25) I7(0.25) Cl3A(0.25)
 O38A(0.25) O40A(0.25) O39A(0.25) O37A(0.25) O2WB(0.5) H2WC(0.5) H2WD(0.5)
8.a Riding coordinates:
 O9W(H9WA,H9WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB), O2WA(H2WA,H2WB), O2WB(H2WC,
 H2WD)
8.b Free rotating group:
 O7W(H7WA,H7WB)
8.c Rotating group:
 O4W(H4WA,H4WB), O8W(H8WA,H8WB), O6W(H6WA,H6WB), O5W(H5WA,H5WB)
8.d Ternary CH refined with riding coordinates:
 O11Q(H11Q), O2Q(H2Q), O6Q(H6Q), O5Q(H5Q), O8Q(H8Q), O9Q(H9Q), O7Q(H7Q),
 O10Q(H10Q), O13Q(H13Q), O3Q(H3Q), O16Q(H16Q), O18Q(H18Q), O17Q(H17Q), O1Q(H1Q),
  O12Q(H12Q), O14Q(H14Q), O15Q(H15Q), O4Q(H4Q), O20Q(H20Q), O19Q(H19Q),
 C14(H14), C20(H20), C2(H2), C44(H44), C32(H32), C38(H38), C56(H56), C68(H68),
 C8(H8), C50(H50), C74(H74), C26(H26), C80(H80), C62(H62)
8.e Secondary CH2 refined with riding coordinates:
 N21(H21A,H21B), N3(H3A,H3B), N18(H18A,H18B), N15(H15A,H15B), N12(H12A,H12B),
 N30(H30A,H30B), N24(H24A,H24B), N27(H27A,H27B), N9(H9A,H9B), N6(H6A,H6B),
 C9(H9C,H9D), C27(H27C,H27D), C39(H39D,H39E), C51(H51A,H51B), C15(H15C,H15D),
 C69(H69A,H69B), C75(H75A,H75B), C21(H21C,H21D), C81(H81A,H81B), C57(H57A,H57B),
  C45(H45A,H45B), C3(H3C,H3D), C33(H33A,H33B), C63(H63A,H63B)
8.f Aromatic/amide H refined with riding coordinates:
 N13(H13), N10(H10), N19(H19), N16(H16), N22(H22), N7(H7), N34(H34), N4(H4),
 N25(H25), N1(H1), N28(H28), N37(H37), C18(H18), C23(H23), C48(H48), C30(H30),
 C40(H40), C59(H59), C11(H11), C47(H47), C60(H60), C71(H71), C42(H42), C77(H77),
  C24(H24), C5(H5), C6(H6), C53(H53), C17(H17), C36(H36), C54(H54), C35(H35),
 C12(H12), C78(H78), C29(H29), C72(H72), C83(H83), C84(H84), N40(H40A),
 C65(H65), N31(H31), C66(H66)
8.g Idealised Me refined as rotating group:
 N36(H36A,H36B,H36C), N39(H39A,H39B,H39C), N42(H42A,H42B,H42C), N33(H33C,H33D,
 H33E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd3 Gd 0.51251(6) 0.38821(4) 0.38123(4) 0.0393(3) Uani 1 1 d D U . . .
Gd2 Gd 0.49391(6) 0.32526(4) 0.48018(4) 0.0408(3) Uani 1 1 d . . . . .
Gd12 Gd 0.51050(8) 0.66876(4) 0.51971(4) 0.0486(3) Uani 1 1 d . . . . .
Gd15 Gd 0.69313(7) 0.52952(5) 0.44992(5) 0.0505(4) Uani 1 1 d . . . . .
Gd11 Gd 0.52948(7) 0.60556(5) 0.61872(4) 0.0497(4) Uani 1 1 d . . . . .
Gd14 Gd 0.69784(8) 0.45820(6) 0.54552(5) 0.0630(4) Uani 1 1 d . U . . .
Gd7 Gd 0.26574(5) 0.50073(3) 0.50219(3) 0.0237(2) Uani 1 1 d . . . . .
Gd5 Gd 0.19887(5) 0.39149(3) 0.51333(3) 0.0276(2) Uani 1 1 d D . . . .
Gd4 Gd 0.37331(5) 0.41161(3) 0.45927(3) 0.0277(2) Uani 1 1 d . . . . .
Gd6 Gd 0.21716(5) 0.44099(3) 0.40917(3) 0.0284(2) Uani 1 1 d . . . . .
Gd9 Gd 0.20717(6) 0.61167(3) 0.49222(3) 0.0306(2) Uani 1 1 d . U . . .
Gd8 Gd 0.22770(6) 0.56165(3) 0.59593(3) 0.0306(2) Uani 1 1 d . . . . .
Gd10 Gd 0.38333(6) 0.58641(3) 0.54314(4) 0.0329(3) Uani 1 1 d . . . . .
Gd1 Gd 0.56181(5) 0.44173(4) 0.47282(4) 0.0353(3) Uani 1 1 d . . . . .
Gd13 Gd 0.56853(6) 0.55043(4) 0.52651(4) 0.0406(3) Uani 1 1 d . . . . .
I1 I 0.4284(4) 0.49837(19) 0.5005(2) 0.115(2) Uani 0.5 1 d . . P A 4
O11Q O 0.1891(7) 0.5491(4) 0.5312(4) 0.024(3) Uani 1 1 d . U . . .
H11Q H 0.140644 0.539053 0.530339 0.028 Uiso 1 1 calc R U . . .
O2Q O 0.4683(7) 0.4408(4) 0.4263(4) 0.024(3) Uani 1 1 d . U . . .
H2Q H 0.458829 0.468806 0.414047 0.029 Uiso 1 1 calc R U . . .
O6Q O 0.3076(7) 0.4737(4) 0.4423(4) 0.021(3) Uani 1 1 d . U . . .
H6Q H 0.333374 0.494831 0.426389 0.026 Uiso 1 1 calc R U . . .
O5Q O 0.3064(7) 0.4307(4) 0.5144(4) 0.025(3) Uani 1 1 d . U . . .
H5Q H 0.331702 0.427968 0.539530 0.029 Uiso 1 1 calc R U . . .
O17 O 0.1981(8) 0.5433(5) 0.4531(5) 0.033(3) Uani 1 1 d . . . . .
O8Q O 0.1840(6) 0.4544(4) 0.4749(4) 0.020(3) Uani 1 1 d . U . . .
H8Q H 0.136455 0.465876 0.476817 0.024 Uiso 1 1 calc R U . . .
O9Q O 0.3134(8) 0.5262(4) 0.5608(4) 0.025(3) Uani 1 1 d . . . . .
H9Q H 0.338288 0.504268 0.576246 0.030 Uiso 1 1 calc R U . . .
O7Q O 0.2552(6) 0.3880(4) 0.4514(4) 0.025(3) Uani 1 1 d . U . . .
H7Q H 0.252260 0.359226 0.439454 0.029 Uiso 1 1 calc R U . . .
O5 O 0.1979(8) 0.4606(5) 0.5522(5) 0.036(4) Uani 1 1 d . . . . .
O10Q O 0.3106(7) 0.5697(4) 0.4897(4) 0.027(3) Uani 1 1 d . U . . .
H10Q H 0.334571 0.571670 0.464034 0.033 Uiso 1 1 calc R U . . .
O25 O 0.1099(8) 0.4099(5) 0.4122(5) 0.039(4) Uani 1 1 d . U . . .
O13Q O 0.4777(7) 0.5552(5) 0.5746(4) 0.030(3) Uani 1 1 d . U . . .
H13Q H 0.466669 0.527585 0.587190 0.035 Uiso 1 1 calc R U . . .
O6 O 0.1549(9) 0.4996(6) 0.5988(5) 0.043(4) Uani 1 1 d . . . . .
O15 O 0.3856(8) 0.6529(4) 0.5080(5) 0.034(4) Uani 1 1 d . U . . .
O3 O 0.3728(7) 0.3445(4) 0.4943(5) 0.030(3) Uani 1 1 d . U . . .
O3Q O 0.5652(8) 0.3738(5) 0.4427(5) 0.040(4) Uani 1 1 d . U . . .
H3Q H 0.613092 0.363100 0.439706 0.048 Uiso 1 1 calc R U . . .
O4 O 0.2710(9) 0.3272(5) 0.5159(5) 0.039(4) Uani 1 1 d . . . . .
O24 O 0.1219(9) 0.5955(6) 0.5945(5) 0.046(4) Uani 1 1 d . U . . .
O16Q O 0.5807(10) 0.6177(6) 0.5557(6) 0.048(5) Uani 1 1 d . U . . .
H16Q H 0.629640 0.626729 0.557628 0.058 Uiso 1 1 calc R U . . .
O13 O 0.6330(10) 0.5922(6) 0.4770(6) 0.048(4) Uani 1 1 d . U . . .
O18Q O 0.5742(7) 0.5159(5) 0.4634(5) 0.034(4) Uani 1 1 d . U . . .
H18Q H 0.542144 0.528026 0.443703 0.041 Uiso 1 1 calc R U . . .
O19 O 0.3303(7) 0.4148(6) 0.3906(5) 0.036(4) Uani 1 1 d . . . . .
O18 O 0.1490(7) 0.5054(5) 0.4065(5) 0.033(4) Uani 1 1 d . . . . .
O11 O 0.5980(8) 0.4442(6) 0.4051(6) 0.045(4) Uani 1 1 d . . . . .
O17Q O 0.5774(8) 0.4760(6) 0.5351(5) 0.039(4) Uani 1 1 d . U . . .
H17Q H 0.546509 0.464754 0.555865 0.047 Uiso 1 1 calc R U . . .
O16 O 0.2841(9) 0.6733(5) 0.4879(5) 0.039(4) Uani 1 1 d . U . . .
O1Q O 0.4738(7) 0.3991(5) 0.4983(5) 0.031(3) Uani 1 1 d . . . . .
H1Q H 0.465967 0.403330 0.526812 0.037 Uiso 1 1 calc R U . . .
O7 O 0.3453(8) 0.5853(5) 0.6130(5) 0.033(3) Uani 1 1 d . . . . .
O12Q O 0.2675(9) 0.6146(5) 0.5530(4) 0.035(4) Uani 1 1 d . . . . .
H12Q H 0.267426 0.643375 0.564867 0.041 Uiso 1 1 calc R U . . .
O1 O 0.6269(8) 0.3986(5) 0.5189(6) 0.048(5) Uani 1 1 d . . . . .
O27 O 0.5312(12) 0.3154(6) 0.3698(7) 0.064(6) Uani 1 1 d . . . . .
O9 O 0.6101(8) 0.5479(6) 0.5932(5) 0.046(4) Uani 1 1 d . . . . .
O2 O 0.6000(9) 0.3314(5) 0.5154(7) 0.054(5) Uani 1 1 d . . . . .
O14Q O 0.4831(8) 0.5958(5) 0.5024(5) 0.036(4) Uani 1 1 d . . . . .
H14Q H 0.473591 0.591733 0.474058 0.043 Uiso 1 1 calc R U . . .
O15Q O 0.4508(9) 0.6402(5) 0.5754(5) 0.041(4) Uani 1 1 d . U . . .
H15Q H 0.421873 0.661782 0.588826 0.049 Uiso 1 1 calc R U . . .
O4Q O 0.4348(7) 0.3560(5) 0.4274(5) 0.035(4) Uani 1 1 d . . . . .
H4Q H 0.403214 0.335439 0.414586 0.042 Uiso 1 1 calc R U . . .
O12 O 0.6880(10) 0.4855(7) 0.3925(6) 0.055(5) Uani 1 1 d . U . . .
O23 O 0.1080(9) 0.6232(6) 0.5358(5) 0.045(4) Uani 1 1 d . U . . .
O20Q O 0.6814(9) 0.4603(6) 0.4759(5) 0.045(4) Uani 1 1 d . U . . .
H20Q H 0.710985 0.439354 0.462068 0.054 Uiso 1 1 calc R U . . .
O22 O 0.5527(14) 0.6795(7) 0.6296(7) 0.072(6) Uani 1 1 d . U . . .
O20 O 0.4009(10) 0.3814(7) 0.3482(6) 0.055(5) Uani 1 1 d . . . . .
O26 O 0.0997(8) 0.3815(6) 0.4714(6) 0.044(4) Uani 1 1 d . U . . .
O4W O 0.5651(12) 0.7372(6) 0.5023(7) 0.062(6) Uani 1 1 d . . . . .
H4WA H 0.543128 0.749952 0.481991 0.092 Uiso 1 1 d R U . . .
H4WB H 0.560377 0.756442 0.521701 0.092 Uiso 1 1 d DR U . . .
O19Q O 0.6876(9) 0.5288(6) 0.5187(5) 0.048(5) Uani 1 1 d . . . . .
H19Q H 0.720294 0.549183 0.530815 0.058 Uiso 1 1 calc R U . . .
O7W O 0.1358(10) 0.3235(6) 0.5249(7) 0.058(5) Uani 1 1 d G . . . .
H7WA H 0.162392 0.310077 0.540899 0.087 Uiso 1 1 d DG U . . .
H7WB H 0.140328 0.310237 0.502926 0.087 Uiso 1 1 d DG U . . .
O28 O 0.5261(10) 0.2796(6) 0.4275(7) 0.055(5) Uani 1 1 d . . . . .
O8 O 0.4214(10) 0.6153(7) 0.6539(6) 0.054(5) Uani 1 1 d . . . . .
O14 O 0.6171(12) 0.6606(7) 0.4833(7) 0.069(5) Uani 1 1 d . U . . .
O10 O 0.6962(11) 0.5039(8) 0.6014(8) 0.076(7) Uani 1 1 d . . . . .
O8W O 0.5491(10) 0.2552(6) 0.4964(9) 0.070(7) Uani 1 1 d . . . . .
H8WA H 0.589016 0.258708 0.510712 0.105 Uiso 1 1 d R U . . .
H8WB H 0.565145 0.241198 0.474552 0.105 Uiso 1 1 d R U . . .
O6W O 0.1520(11) 0.6824(6) 0.4861(7) 0.060(5) Uani 1 1 d . U . . .
H6WA H 0.128160 0.684423 0.463863 0.090 Uiso 1 1 d R U . . .
H6WB H 0.183778 0.702693 0.483585 0.090 Uiso 1 1 d R U . . .
O21 O 0.5479(14) 0.7139(7) 0.5713(7) 0.077(6) Uani 1 1 d . U . . .
N11 N 0.2609(13) 0.5267(8) 0.6589(6) 0.062(5) Uani 1 1 d D U . . .
N21 N 0.2169(10) 0.3828(7) 0.3598(7) 0.044(5) Uani 1 1 d . . . . .
H21A H 0.211137 0.357718 0.372252 0.053 Uiso 1 1 calc R U . . .
H21B H 0.180684 0.386520 0.343545 0.053 Uiso 1 1 calc R U . . .
N13 N 0.4903(18) 0.4923(12) 0.6991(10) 0.086(10) Uani 1 1 d . U . . .
H13 H 0.460133 0.475293 0.709889 0.103 Uiso 1 1 calc R U . . .
N20 N 0.2485(12) 0.4744(8) 0.3450(7) 0.055(7) Uani 1 1 d . . . . .
N10 N 0.2983(15) 0.4752(10) 0.6947(7) 0.077(6) Uani 1 1 d D U . . .
H10 H 0.308541 0.449625 0.702759 0.093 Uiso 1 1 calc R U . . .
N3 N 0.7553(15) 0.3890(10) 0.5353(10) 0.080(8) Uani 1 1 d . U . . .
H3A H 0.771804 0.388092 0.510543 0.096 Uiso 1 1 calc R U . . .
H3B H 0.791593 0.387139 0.551721 0.096 Uiso 1 1 calc R U . . .
N2 N 0.6615(19) 0.4119(10) 0.6029(9) 0.098(8) Uani 1 1 d D U . . .
N19 N 0.2888(19) 0.5246(12) 0.3078(10) 0.089(10) Uani 1 1 d . U . . .
H19 H 0.301782 0.550057 0.300591 0.107 Uiso 1 1 calc R U . . .
N36 N -0.0069(15) 0.6117(9) 0.6172(8) 0.071(7) Uani 1 1 d . U . . .
H36A H -0.053349 0.610177 0.618625 0.085 Uiso 1 1 calc R U . . .
H36B H 0.008582 0.631649 0.634029 0.085 Uiso 1 1 calc R U . . .
H36C H 0.011402 0.586164 0.623540 0.085 Uiso 1 1 calc R U . . .
N39 N -0.0201(15) 0.3999(9) 0.3938(8) 0.075(7) Uani 1 1 d . U . . .
H39A H -0.024155 0.377132 0.377827 0.090 Uiso 1 1 calc DR U . . .
H39B H 0.013024 0.417400 0.384580 0.090 Uiso 1 1 calc DR U . . .
H39C H -0.060627 0.413930 0.394827 0.090 Uiso 1 1 calc R U . . .
N29 N 0.6643(18) 0.5801(10) 0.3940(10) 0.086(6) Uani 1 1 d D U . . .
N42 N 0.5132(17) 0.2445(9) 0.3299(9) 0.082(10) Uani 1 1 d . . . . .
H42A H 0.541758 0.225314 0.318754 0.098 Uiso 1 1 calc R U . . .
H42B H 0.526853 0.271056 0.323347 0.098 Uiso 1 1 calc R U . . .
H42C H 0.469753 0.240162 0.321152 0.098 Uiso 1 1 calc DR U . . .
N18 N 0.6312(13) 0.3845(8) 0.3562(8) 0.059(7) Uani 1 1 d . . . . .
H18A H 0.657103 0.369881 0.373531 0.071 Uiso 1 1 calc R U . . .
H18B H 0.630902 0.369593 0.333552 0.071 Uiso 1 1 calc R U . . .
N16 N 0.474(2) 0.5040(12) 0.3024(11) 0.101(13) Uani 1 1 d . . . . .
H16 H 0.443987 0.521424 0.292409 0.122 Uiso 1 1 calc R U . . .
N22 N 0.2824(14) 0.6418(8) 0.3672(7) 0.053(6) Uani 1 1 d D . . . .
H22 H 0.315042 0.651945 0.352295 0.064 Uiso 1 1 calc R U . . .
N35 N 0.091(2) 0.7168(13) 0.5719(9) 0.111(7) Uani 1 1 d D U . . .
N8 N 0.2195(11) 0.3762(7) 0.5859(7) 0.047(4) Uani 1 1 d . U . . .
N7 N 0.2807(14) 0.3584(9) 0.6366(8) 0.062(5) Uani 1 1 d . U . . .
H7 H 0.313130 0.347897 0.651460 0.074 Uiso 1 1 calc R U . . .
N34 N 0.112(2) 0.7328(13) 0.6313(10) 0.114(8) Uani 1 1 d D U . . .
H34 H 0.131955 0.743800 0.651773 0.137 Uiso 1 1 calc R U . . .
N23 N 0.2251(11) 0.6275(6) 0.4201(7) 0.042(5) Uani 1 1 d . . . . .
N38 N 0.084(2) 0.2891(15) 0.4084(11) 0.125(8) Uani 1 1 d D U . . .
N15 N 0.6519(16) 0.6065(10) 0.6427(7) 0.074(10) Uani 1 1 d . . . . .
H15A H 0.678326 0.620996 0.625525 0.088 Uiso 1 1 calc R U . . .
H15B H 0.653800 0.620018 0.665978 0.088 Uiso 1 1 calc R U . . .
N12 N 0.2346(13) 0.6191(8) 0.6468(7) 0.055(6) Uani 1 1 d . . . . .
H12A H 0.231008 0.644742 0.635007 0.066 Uiso 1 1 calc R U . . .
H12B H 0.198932 0.616370 0.663580 0.066 Uiso 1 1 calc R U . . .
N17 N 0.5147(17) 0.4516(10) 0.3362(7) 0.071(8) Uani 1 1 d . . . . .
N30 N 0.7652(13) 0.5946(7) 0.4605(9) 0.074(6) Uani 1 1 d D U . . .
H30A H 0.784560 0.593247 0.484554 0.088 Uiso 1 1 calc R U . . .
H30B H 0.799492 0.595017 0.442686 0.088 Uiso 1 1 calc R U . . .
N4 N 0.4705(15) 0.3146(9) 0.6156(8) 0.070(5) Uani 1 1 d D U . . .
H4 H 0.483157 0.323798 0.638603 0.085 Uiso 1 1 calc R U . . .
N24 N 0.0962(11) 0.5980(6) 0.4585(6) 0.040(5) Uani 1 1 d . . . . .
H24A H 0.067188 0.585515 0.475729 0.048 Uiso 1 1 calc R U . . .
H24B H 0.077529 0.623298 0.451769 0.048 Uiso 1 1 calc R U . . .
N25 N 0.4763(16) 0.6838(9) 0.3864(9) 0.071(6) Uani 1 1 d . U . . .
H25 H 0.486517 0.675114 0.362833 0.085 Uiso 1 1 calc R U . . .
N27 N 0.4263(13) 0.7297(8) 0.5271(8) 0.056(6) Uani 1 1 d . U . . .
H27A H 0.410657 0.730332 0.552035 0.068 Uiso 1 1 calc R U . . .
H27B H 0.448412 0.754455 0.522446 0.068 Uiso 1 1 calc DR U . . .
N9 N 0.0908(11) 0.4094(6) 0.5492(7) 0.042(5) Uani 1 1 d . . . . .
H9A H 0.063066 0.424188 0.532905 0.050 Uiso 1 1 calc R U . . .
H9B H 0.068962 0.384908 0.555257 0.050 Uiso 1 1 calc R U . . .
N5 N 0.4658(12) 0.3068(8) 0.5519(7) 0.055(5) Uani 1 1 d D U . . .
N26 N 0.4765(15) 0.6883(8) 0.4495(8) 0.058(5) Uani 1 1 d . U . . .
N1 N 0.606(2) 0.3991(12) 0.6564(9) 0.109(8) Uani 1 1 d D U . . .
H1 H 0.585125 0.402869 0.678692 0.130 Uiso 1 1 calc R U . . .
N6 N 0.4059(12) 0.2666(6) 0.4756(10) 0.066(8) Uani 1 1 d . . . . .
H6A H 0.388410 0.266150 0.451055 0.079 Uiso 1 1 calc R U . . .
H6B H 0.426983 0.241425 0.479815 0.079 Uiso 1 1 calc R U . . .
N14 N 0.5308(17) 0.5437(10) 0.6653(9) 0.073(8) Uani 1 1 d . U . . .
N28 N 0.607(2) 0.5989(10) 0.3413(10) 0.095(7) Uani 1 1 d D U . . .
H28 H 0.582586 0.598062 0.319644 0.114 Uiso 1 1 calc R U . . .
N37 N 0.050(2) 0.2837(14) 0.3476(10) 0.130(9) Uani 1 1 d D U . . .
H37 H 0.047981 0.276233 0.323041 0.156 Uiso 1 1 calc R U . . .
C9 C 0.3646(16) 0.2564(10) 0.5456(10) 0.056(7) Uani 1 1 d . U . . .
H9C H 0.322396 0.253842 0.561309 0.067 Uiso 1 1 calc R U . . .
H9D H 0.384452 0.227799 0.543080 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0999(12) 0.4349(8) 0.5863(7) 0.038(5) Uani 1 1 d . . . . .
H14 H 0.055853 0.449806 0.591789 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2827(14) 0.3582(10) 0.5972(9) 0.053(5) Uani 1 1 d . U . . .
H18 H 0.318419 0.348236 0.580828 0.064 Uiso 1 1 calc R U . . .
C52 C 0.4290(17) 0.7155(10) 0.4358(10) 0.063(6) Uani 1 1 d D U . . .
C20 C 0.3008(19) 0.6171(11) 0.6691(9) 0.067(9) Uani 1 1 d . . . . .
H20 H 0.311047 0.646298 0.678577 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3148(17) 0.5117(10) 0.7141(9) 0.073(6) Uani 1 1 d D U . . .
H23 H 0.339230 0.514243 0.737899 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3408(11) 0.3944(9) 0.3593(7) 0.040(6) Uani 1 1 d . . . . .
C2 C 0.7079(17) 0.3499(11) 0.5418(11) 0.068(9) Uani 1 1 d . U . . .
H2 H 0.728055 0.325689 0.527141 0.081 Uiso 1 1 calc R U . . .
C48 C 0.2846(13) 0.6411(10) 0.4059(8) 0.053(8) Uani 1 1 d . . . . .
H48 H 0.322926 0.649159 0.421109 0.064 Uiso 1 1 calc R U . . .
C27 C 0.659(2) 0.5362(15) 0.6836(13) 0.091(13) Uani 1 1 d . U . . .
H27C H 0.683464 0.508715 0.684032 0.109 Uiso 1 1 calc R U . . .
H27D H 0.672635 0.552145 0.707105 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3580(14) 0.6039(9) 0.6444(7) 0.042(6) Uani 1 1 d . . . . .
C44 C 0.1000(14) 0.5713(8) 0.4234(7) 0.040(6) Uani 1 1 d . U . . .
H44 H 0.054383 0.557750 0.419213 0.048 Uiso 1 1 calc R U . . .
C4 C 0.664(2) 0.3686(11) 0.6088(11) 0.100(8) Uani 1 1 d D U . . .
C30 C 0.4747(19) 0.5230(12) 0.6743(10) 0.069(10) Uani 1 1 d . . . . .
H30 H 0.430266 0.528972 0.664560 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6508(14) 0.4546(10) 0.3834(9) 0.052(7) Uani 1 1 d . U . . .
C32 C 0.665(2) 0.4270(13) 0.3487(10) 0.073(10) Uani 1 1 d . . . . .
H32 H 0.715692 0.423292 0.345382 0.087 Uiso 1 1 calc R U . . .
C34 C 0.569(2) 0.4666(11) 0.3132(11) 0.066(9) Uani 1 1 d . . . . .
C55 C 0.6542(15) 0.6313(11) 0.4746(11) 0.064(5) Uani 1 1 d D U . . .
C38 C 0.2814(15) 0.3811(10) 0.3363(9) 0.061(9) Uani 1 1 d . . . . .
H38 H 0.288816 0.351449 0.327180 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2887(15) 0.5433(10) 0.6920(8) 0.067(6) Uani 1 1 d D U . . .
C39 C 0.2734(17) 0.4092(11) 0.3016(9) 0.061(8) Uani 1 1 d . U . . .
H39D H 0.229820 0.402105 0.288463 0.073 Uiso 1 1 calc R U . . .
H39E H 0.311017 0.403198 0.283136 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2736(15) 0.4566(13) 0.3110(10) 0.068(10) Uani 1 1 d . . . . .
C40 C 0.301(2) 0.4879(12) 0.2876(10) 0.076(11) Uani 1 1 d . . . . .
H40 H 0.323245 0.484762 0.263229 0.091 Uiso 1 1 calc R U . . .
C56 C 0.7242(14) 0.6349(9) 0.4573(10) 0.078(5) Uani 1 1 d D U . . .
H56 H 0.749510 0.657788 0.471211 0.094 Uiso 1 1 calc R U . . .
C58 C 0.677(2) 0.6218(11) 0.3886(12) 0.094(6) Uani 1 1 d D U . . .
C59 C 0.640(2) 0.6327(13) 0.3569(12) 0.096(7) Uani 1 1 d D U . . .
H59 H 0.637564 0.660585 0.346808 0.115 Uiso 1 1 calc R U . . .
C10 C 0.4143(15) 0.2834(10) 0.5676(10) 0.058(5) Uani 1 1 d D U . . .
C11 C 0.4188(18) 0.2872(11) 0.6070(11) 0.066(6) Uani 1 1 d . U . . .
H11 H 0.390546 0.273182 0.625355 0.079 Uiso 1 1 calc R U . . .
C51 C 0.3819(18) 0.7413(9) 0.4597(9) 0.057(7) Uani 1 1 d . U . . .
H51A H 0.338334 0.744190 0.445213 0.068 Uiso 1 1 calc R U . . .
H51B H 0.401805 0.769917 0.462102 0.068 Uiso 1 1 calc R U . . .
C1 C 0.6393(14) 0.3599(8) 0.5238(9) 0.050(7) Uani 1 1 d . U . . .
C47 C 0.2256(19) 0.6253(10) 0.3544(8) 0.058(8) Uani 1 1 d . . . . .
H47 H 0.214625 0.619260 0.328122 0.070 Uiso 1 1 calc R U . . .
C60 C 0.618(2) 0.5672(12) 0.3664(11) 0.090(7) Uani 1 1 d D U . . .
H60 H 0.598172 0.539989 0.365194 0.108 Uiso 1 1 calc R U . . .
C68 C 0.0137(16) 0.6231(10) 0.5769(9) 0.055(5) Uani 1 1 d . U . . .
H68 H -0.015886 0.607133 0.558322 0.066 Uiso 1 1 calc R U . . .
C15 C 0.117(2) 0.4099(11) 0.6198(9) 0.065(9) Uani 1 1 d . . . . .
H15C H 0.079669 0.388961 0.623481 0.078 Uiso 1 1 calc R U . . .
H15D H 0.116275 0.428743 0.642718 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3449(14) 0.2716(8) 0.5056(9) 0.049(6) Uani 1 1 d . U . . .
H8 H 0.305138 0.254542 0.496218 0.059 Uiso 1 1 calc R U . . .
C69 C -0.0043(19) 0.6710(11) 0.5737(11) 0.070(6) Uani 1 1 d . U . . .
H69A H -0.003097 0.679681 0.546090 0.084 Uiso 1 1 calc R U . . .
H69B H -0.051207 0.675768 0.583624 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3656(17) 0.7258(9) 0.4994(9) 0.056(7) Uani 1 1 d . U . . .
H50 H 0.327629 0.743662 0.509962 0.068 Uiso 1 1 calc R U . . .
C70 C 0.045(2) 0.6972(14) 0.5964(12) 0.098(6) Uani 1 1 d D U . . .
C71 C 0.050(2) 0.7125(15) 0.6334(11) 0.111(8) Uani 1 1 d D U . . .
H71 H 0.019349 0.709776 0.654627 0.133 Uiso 1 1 calc R U . . .
C74 C -0.0018(17) 0.3858(11) 0.4322(10) 0.065(5) Uani 1 1 d . U . . .
H74 H -0.029160 0.401088 0.452377 0.078 Uiso 1 1 calc R U . . .
C75 C -0.018(2) 0.3357(13) 0.4332(12) 0.081(6) Uani 1 1 d . U . . .
H75A H -0.009610 0.324406 0.459605 0.097 Uiso 1 1 calc R U . . .
H75B H -0.066795 0.330758 0.426653 0.097 Uiso 1 1 calc R U . . .
C76 C 0.027(2) 0.3136(15) 0.4044(12) 0.108(7) Uani 1 1 d D U . . .
C42 C 0.252(2) 0.5150(12) 0.3419(12) 0.077(11) Uani 1 1 d . . . . .
H42 H 0.233633 0.534894 0.359657 0.092 Uiso 1 1 calc R U . . .
C77 C 0.003(2) 0.3065(13) 0.3669(13) 0.120(8) Uani 1 1 d D U . . .
H77 H -0.039790 0.315968 0.356656 0.144 Uiso 1 1 calc DR U . . .
C25 C 0.6640(14) 0.5340(9) 0.6101(8) 0.047(6) Uani 1 1 d . U . . .
C24 C 0.2634(17) 0.4844(9) 0.6608(8) 0.068(6) Uani 1 1 d D U . . .
H24 H 0.245081 0.464868 0.642652 0.082 Uiso 1 1 calc R U . . .
C79 C 0.5262(17) 0.2834(12) 0.3896(12) 0.069(9) Uani 1 1 d . . . . .
C21 C 0.291(2) 0.5898(14) 0.7038(12) 0.086(11) Uani 1 1 d . U . . .
H21C H 0.247669 0.597567 0.716946 0.103 Uiso 1 1 calc R U . . .
H21D H 0.328977 0.594450 0.722309 0.103 Uiso 1 1 calc R U . . .
C26 C 0.6806(17) 0.5609(14) 0.6474(12) 0.080(11) Uani 1 1 d . . . . .
H26 H 0.731496 0.563604 0.648510 0.095 Uiso 1 1 calc R U . . .
C80 C 0.5148(18) 0.2399(9) 0.3702(10) 0.059(8) Uani 1 1 d . U . . .
H80 H 0.472983 0.225499 0.380345 0.071 Uiso 1 1 calc R U . . .
C5 C 0.632(2) 0.3622(11) 0.6434(11) 0.104(8) Uani 1 1 d D U . . .
H5 H 0.629013 0.335811 0.656478 0.125 Uiso 1 1 calc R U . . .
C81 C 0.580(2) 0.2123(12) 0.3753(12) 0.078(10) Uani 1 1 d . U . . .
H81A H 0.573268 0.185414 0.361163 0.094 Uiso 1 1 calc R U . . .
H81B H 0.585306 0.205381 0.403210 0.094 Uiso 1 1 calc R U . . .
C6 C 0.618(2) 0.4291(11) 0.6295(11) 0.101(8) Uani 1 1 d D U . . .
H6 H 0.599114 0.456823 0.629157 0.121 Uiso 1 1 calc R U . . .
C28 C 0.583(2) 0.5286(14) 0.6841(12) 0.082(11) Uani 1 1 d . U . . .
C57 C 0.714(2) 0.6483(14) 0.4152(10) 0.091(6) Uani 1 1 d D U . . .
H57A H 0.691190 0.676152 0.415534 0.110 Uiso 1 1 calc R U . . .
H57B H 0.760374 0.652898 0.403975 0.110 Uiso 1 1 calc R U . . .
C49 C 0.3413(13) 0.6805(8) 0.4993(7) 0.039(6) Uani 1 1 d . U . . .
C53 C 0.426(2) 0.7136(11) 0.3966(10) 0.068(6) Uani 1 1 d . U . . .
H53 H 0.396654 0.728840 0.379709 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2211(17) 0.3772(10) 0.6507(10) 0.059(5) Uani 1 1 d . U . . .
H17 H 0.209410 0.382409 0.677022 0.070 Uiso 1 1 calc R U . . .
C45 C 0.118(2) 0.5985(11) 0.3862(11) 0.074(11) Uani 1 1 d . . . . .
H45A H 0.114662 0.580043 0.363109 0.089 Uiso 1 1 calc R U . . .
H45B H 0.082965 0.620849 0.383479 0.089 Uiso 1 1 calc R U . . .
C46 C 0.1851(14) 0.6185(7) 0.3860(7) 0.039(6) Uani 1 1 d . . . . .
C3 C 0.702(2) 0.3365(15) 0.5843(13) 0.099(15) Uani 1 1 d . . . . .
H3C H 0.677373 0.309155 0.585648 0.119 Uiso 1 1 calc R U . . .
H3D H 0.748130 0.332362 0.595181 0.119 Uiso 1 1 calc R U . . .
C16 C 0.1849(14) 0.3859(9) 0.6198(8) 0.048(5) Uani 1 1 d . U . . .
C67 C 0.0878(14) 0.6112(8) 0.5694(8) 0.043(4) Uani 1 1 d . U . . .
C36 C 0.463(2) 0.4735(13) 0.3277(13) 0.091(15) Uani 1 1 d . . . . .
H36 H 0.418706 0.468469 0.338670 0.109 Uiso 1 1 calc R U . . .
C33 C 0.636(2) 0.4487(15) 0.3147(13) 0.090(12) Uani 1 1 d . U . . .
H33A H 0.668216 0.471903 0.308302 0.108 Uiso 1 1 calc R U . . .
H33B H 0.638971 0.428325 0.292882 0.108 Uiso 1 1 calc R U . . .
C7 C 0.3252(14) 0.3183(7) 0.5048(8) 0.044(6) Uani 1 1 d . . . . .
C73 C 0.0781(14) 0.3931(9) 0.4390(8) 0.045(4) Uani 1 1 d . U . . .
C13 C 0.1550(10) 0.4686(6) 0.5779(6) 0.025(4) Uani 1 1 d . U . . .
C43 C 0.1528(12) 0.5371(6) 0.4276(7) 0.031(5) Uani 1 1 d . U . . .
C54 C 0.5051(18) 0.6715(10) 0.4189(10) 0.067(6) Uani 1 1 d D U . . .
H54 H 0.542610 0.652478 0.420074 0.080 Uiso 1 1 calc R U . . .
C35 C 0.544(4) 0.5029(14) 0.2949(15) 0.111(18) Uani 1 1 d . . . . .
H35 H 0.569985 0.522700 0.280231 0.133 Uiso 1 1 calc R U . . .
C12 C 0.4965(16) 0.3238(11) 0.5825(10) 0.062(5) Uani 1 1 d D U . . .
H12 H 0.535350 0.341643 0.580024 0.075 Uiso 1 1 calc R U . . .
C78 C 0.103(2) 0.2743(18) 0.3725(13) 0.130(9) Uani 1 1 d D U . . .
H78 H 0.143900 0.260126 0.366075 0.156 Uiso 1 1 calc R U . . .
C29 C 0.564(2) 0.4903(15) 0.7061(14) 0.093(13) Uani 1 1 d . U . . .
H29 H 0.590401 0.470634 0.720404 0.112 Uiso 1 1 calc R U . . .
C72 C 0.140(2) 0.7346(16) 0.5952(12) 0.118(8) Uani 1 1 d D U . . .
H72 H 0.183044 0.745599 0.587782 0.142 Uiso 1 1 calc R U . . .
I2 I 0.4282(4) 0.4434(2) 0.5935(2) 0.078(2) Uani 0.5 1 d . . P B 1
I3 I 0.4276(3) 0.5546(2) 0.4076(2) 0.0714(16) Uani 0.5 1 d . U P C 2
Cl10 Cl 0.0102(4) 0.50346(18) 0.50403(19) 0.0490(16) Uani 1 1 d D U . . .
O67 O -0.0426(14) 0.5308(8) 0.4885(9) 0.130(11) Uani 1 1 d D U . . .
O66 O 0.0495(15) 0.5236(10) 0.5336(8) 0.129(11) Uani 1 1 d D U . . .
O68 O 0.0465(15) 0.4857(11) 0.4718(7) 0.137(11) Uani 1 1 d D U . . .
O65 O -0.0339(14) 0.4702(8) 0.5206(10) 0.130(11) Uani 1 1 d D U . . .
Cl8 Cl 0.4293(5) 0.4078(4) 0.2151(2) 0.079(3) Uani 1 1 d D U . . .
O57 O 0.4279(16) 0.4009(11) 0.2572(5) 0.115(10) Uani 1 1 d D U . . .
O59 O 0.4989(10) 0.4201(10) 0.2029(8) 0.103(8) Uani 1 1 d D U . . .
O60 O 0.4030(15) 0.3722(8) 0.1915(8) 0.106(9) Uani 1 1 d D U . . .
O58 O 0.3846(17) 0.4458(9) 0.2072(10) 0.134(11) Uani 1 1 d D U . . .
Cl11 Cl -0.0634(4) 0.6583(3) 0.4462(3) 0.075(2) Uani 1 1 d D U . . .
O71 O -0.041(2) 0.6508(13) 0.4067(7) 0.160(13) Uani 1 1 d D U . . .
O72 O -0.1259(11) 0.6812(9) 0.4475(10) 0.125(10) Uani 1 1 d D U . . .
O70 O -0.0091(11) 0.6799(8) 0.4664(8) 0.099(8) Uani 1 1 d D U . . .
O69 O -0.0763(16) 0.6187(6) 0.4638(9) 0.117(9) Uani 1 1 d D U . . .
Cl12 Cl -0.0673(3) 0.3475(2) 0.5561(3) 0.064(2) Uani 1 1 d D U . . .
O73 O -0.0346(16) 0.3601(11) 0.5922(7) 0.128(10) Uani 1 1 d D U . . .
O74 O -0.0176(11) 0.3227(7) 0.5348(7) 0.087(7) Uani 1 1 d D U . . .
O75 O -0.0885(15) 0.3849(8) 0.5345(9) 0.116(10) Uani 1 1 d D U . . .
O76 O -0.1270(10) 0.3226(7) 0.5653(9) 0.093(8) Uani 1 1 d D U . . .
Cl2 Cl 0.4260(11) 0.5619(6) 0.3913(5) 0.055(5) Uani 0.5 1 d D U P D 1
O29 O 0.4349(19) 0.5866(11) 0.3563(8) 0.058(9) Uani 0.5 1 d D U P D 1
O30 O 0.3627(17) 0.5356(13) 0.3897(13) 0.083(12) Uani 0.5 1 d D U P D 1
O31 O 0.4202(19) 0.5896(10) 0.4263(8) 0.054(9) Uani 0.5 1 d D U P D 1
O32 O 0.4828(17) 0.5315(11) 0.3990(11) 0.065(10) Uani 0.5 1 d D U P D 1
I5 I 0.7559(3) 0.35989(15) 0.43335(17) 0.1478(17) Uani 1 1 d . . . E 1
Cl9 Cl 0.3153(5) 0.7198(3) 0.6112(4) 0.087(3) Uani 1 1 d D U . . .
O62 O 0.293(2) 0.7615(8) 0.6055(12) 0.197(16) Uani 1 1 d D U . . .
O61 O 0.280(2) 0.7090(14) 0.6460(9) 0.219(17) Uani 1 1 d D U . . .
O64 O 0.287(2) 0.6974(12) 0.5812(10) 0.187(15) Uani 1 1 d D U . . .
O63 O 0.3857(11) 0.7164(16) 0.6163(14) 0.223(17) Uani 1 1 d D U . . .
O21Q O 0.4284(4) 0.49837(19) 0.5005(2) 0.115(2) Uani 0.5 1 d . . P F 3
Cl1 Cl 0.4273(10) 0.4349(6) 0.6083(5) 0.046(4) Uani 0.5 1 d D U P B -1
O34 O 0.4884(17) 0.4616(12) 0.5999(12) 0.071(10) Uani 0.5 1 d D U P B -1
O33 O 0.4338(18) 0.4113(11) 0.6448(8) 0.052(8) Uani 0.5 1 d D U P B -1
O36 O 0.413(2) 0.4064(12) 0.5747(9) 0.074(10) Uani 0.5 1 d D U P B -1
O35 O 0.3688(17) 0.4652(12) 0.6100(13) 0.077(10) Uani 0.5 1 d D U P B -1
Cl4A Cl 0.3883(13) 0.4125(8) 0.7667(7) 0.155(8) Uani 0.75 1 d D U P G 1
O43A O 0.455(2) 0.4310(18) 0.7544(17) 0.198(19) Uani 0.75 1 d D U P G 1
O44A O 0.399(3) 0.3727(12) 0.7879(15) 0.164(15) Uani 0.75 1 d D U P G 1
O42A O 0.349(3) 0.4034(18) 0.7307(12) 0.181(16) Uani 0.75 1 d D U P G 1
O41A O 0.355(3) 0.4455(14) 0.7901(14) 0.184(18) Uani 0.75 1 d D U P G 1
O9W O 0.5165(12) 0.3696(8) 0.3068(7) 0.072(6) Uani 1 1 d . U . . .
H9WA H 0.487153 0.380063 0.290420 0.108 Uiso 1 1 d DR U . . .
H9WB H 0.543143 0.353853 0.292650 0.108 Uiso 1 1 d DR U . . .
C83 C 0.690(2) 0.2586(15) 0.3828(11) 0.111(9) Uani 1 1 d D U . . .
H83 H 0.681938 0.266467 0.409051 0.134 Uiso 1 1 calc R U . . .
C82 C 0.650(2) 0.2330(16) 0.3605(12) 0.109(9) Uani 1 1 d D U . . .
C84 C 0.733(2) 0.2543(16) 0.3241(12) 0.115(9) Uani 1 1 d D U . . .
H84 H 0.760037 0.260053 0.301940 0.139 Uiso 1 1 calc R U . . .
N41 N 0.677(2) 0.2283(13) 0.3244(10) 0.114(8) Uani 1 1 d D U . . .
N40 N 0.743(2) 0.2706(13) 0.3599(11) 0.121(9) Uani 1 1 d D U . . .
H40A H 0.778246 0.286193 0.367147 0.146 Uiso 1 1 calc R U . . .
I6 I 0.7573(6) 0.6358(4) 0.5615(4) 0.158(4) Uani 0.5 1 d . . P H 1
O5W O 0.5387(14) 0.6272(10) 0.6931(8) 0.089(8) Uani 1 1 d . U . . .
H5WA H 0.510801 0.611380 0.707339 0.134 Uiso 1 1 d R U . . .
H5WB H 0.523331 0.653173 0.696700 0.134 Uiso 1 1 d R U . . .
I8 I 0.402(2) 0.2964(12) 0.3057(11) 0.254(15) Uiso 0.25 1 d D . P . .
O1W O 0.8086(12) 0.5042(9) 0.4439(10) 0.104(9) Uani 1 1 d . U . . .
H1WA H 0.833476 0.523515 0.432790 0.156 Uiso 1 1 d R U . . .
H1WB H 0.810596 0.482765 0.428060 0.156 Uiso 1 1 d R U . . .
O3W O 0.8045(16) 0.4430(10) 0.5928(10) 0.119(9) Uani 1 1 d D U . . .
H3WA H 0.805761 0.442864 0.618079 0.179 Uiso 1 1 d R U . . .
H3WB H 0.846480 0.438054 0.585739 0.179 Uiso 1 1 d R U . . .
O2WA O 0.8188(17) 0.4703(14) 0.5141(13) 0.058(9) Uani 0.5 1 d . U P I 1
H2WA H 0.855390 0.466232 0.528063 0.087 Uiso 0.5 1 d R U P I 1
H2WB H 0.819950 0.497092 0.508403 0.087 Uiso 0.5 1 d R U P I 1
N33 N 0.536(2) 0.7475(10) 0.6720(9) 0.091(9) Uani 1 1 d . U . . .
H33C H 0.542907 0.719629 0.677249 0.109 Uiso 1 1 calc R U . . .
H33D H 0.493553 0.755223 0.679726 0.109 Uiso 1 1 calc R U . . .
H33E H 0.567909 0.763117 0.685087 0.109 Uiso 1 1 calc R U . . .
C64 C 0.672(2) 0.7597(16) 0.6343(14) 0.120(8) Uani 1 1 d D U . . .
C61 C 0.544(2) 0.7125(12) 0.6091(12) 0.079(6) Uani 1 1 d . U . . .
C62 C 0.544(2) 0.7550(13) 0.6290(12) 0.092(7) Uani 1 1 d D U . . .
H62 H 0.503359 0.771456 0.619643 0.110 Uiso 1 1 calc R U . . .
C63 C 0.6070(19) 0.7797(14) 0.6207(14) 0.108(8) Uani 1 1 d D U . . .
H63A H 0.602638 0.807762 0.633142 0.129 Uiso 1 1 calc R U . . .
H63B H 0.610157 0.784270 0.592287 0.129 Uiso 1 1 calc R U . . .
N32 N 0.709(2) 0.7336(15) 0.6115(10) 0.129(9) Uani 1 1 d D U . . .
C65 C 0.697(3) 0.7599(16) 0.6715(12) 0.128(9) Uani 1 1 d D U . . .
H65 H 0.676788 0.772139 0.694021 0.154 Uiso 1 1 calc R U . . .
N31 N 0.757(2) 0.7384(15) 0.6684(11) 0.134(9) Uani 1 1 d D U . . .
H31 H 0.789441 0.738574 0.685961 0.161 Uiso 1 1 calc R U . . .
C66 C 0.759(2) 0.7166(16) 0.6344(13) 0.132(9) Uani 1 1 d D U . . .
H66 H 0.788643 0.694101 0.627966 0.158 Uiso 1 1 calc R U . . .
Cl3B Cl 0.3940(12) 0.5858(7) 0.2388(7) 0.144(7) Uani 0.75 1 d D U P J 1
O40B O 0.362(3) 0.5933(19) 0.2772(11) 0.191(17) Uani 0.75 1 d D U P J 1
O38B O 0.403(3) 0.6268(12) 0.2182(15) 0.167(15) Uani 0.75 1 d D U P J 1
O39B O 0.349(3) 0.5574(16) 0.2153(15) 0.190(19) Uani 0.75 1 d D U P J 1
O37B O 0.462(2) 0.5648(18) 0.2428(17) 0.195(19) Uani 0.75 1 d D U P J 1
Cl13 Cl 0.4490(6) 0.5969(4) 0.7872(3) 0.097(3) Uani 1 1 d D U . . .
O77 O 0.5142(16) 0.5867(16) 0.8072(13) 0.215(18) Uani 1 1 d D U . . .
O80 O 0.413(2) 0.6312(12) 0.8076(14) 0.219(18) Uani 1 1 d D U . . .
O78 O 0.402(2) 0.5590(12) 0.7913(16) 0.235(19) Uani 1 1 d D U . . .
O79 O 0.459(3) 0.6021(17) 0.7451(6) 0.229(19) Uani 1 1 d D U . . .
Cl5 Cl 0.8018(10) 0.6168(6) 0.5651(6) 0.075(5) Uani 0.5 1 d D U P H -1
O46 O 0.825(3) 0.6581(11) 0.5496(16) 0.125(14) Uani 0.5 1 d D U P H -1
O47 O 0.832(3) 0.5821(14) 0.5409(14) 0.126(14) Uani 0.5 1 d D U P H -1
O48 O 0.7261(13) 0.6145(18) 0.5641(16) 0.107(13) Uani 0.5 1 d D U P H -1
O45 O 0.828(3) 0.6109(18) 0.6055(9) 0.117(13) Uani 0.5 1 d D U P H -1
I4 I 0.2902(4) 0.2842(3) 0.3981(3) 0.260(4) Uani 1 1 d . . . K 5
Cl6 Cl 0.785(4) 0.370(3) 0.266(2) 0.24(4) Uani 0.25 1 d D U P . .
O49 O 0.820(7) 0.405(4) 0.288(4) 0.19(4) Uani 0.25 1 d D U P . .
O51 O 0.717(5) 0.361(5) 0.284(4) 0.18(4) Uani 0.25 1 d D U P . .
O52 O 0.830(7) 0.331(4) 0.268(5) 0.20(4) Uani 0.25 1 d D U P . .
O50 O 0.777(9) 0.383(5) 0.224(2) 0.19(4) Uani 0.25 1 d D U P . .
O10W O 0.0157(13) 0.5241(8) 0.6225(7) 0.073(6) Uiso 1 1 d . . . . .
Cl7 Cl 0.456(2) 0.7726(13) 0.2679(12) 0.101(13) Uani 0.25 1 d D U P . .
O55 O 0.421(5) 0.794(3) 0.235(2) 0.11(2) Uani 0.25 1 d D U P . .
O54 O 0.526(3) 0.789(2) 0.274(3) 0.13(3) Uani 0.25 1 d D U P . .
O56 O 0.461(5) 0.7263(15) 0.260(3) 0.14(3) Uani 0.25 1 d D U P . .
O53 O 0.415(5) 0.779(3) 0.304(2) 0.13(3) Uani 0.25 1 d D U P . .
Cl4B Cl 0.330(3) 0.3426(18) 0.7442(16) 0.147(19) Uani 0.25 1 d D U P G -1
O43B O 0.386(4) 0.336(4) 0.774(2) 0.12(2) Uani 0.25 1 d D U P G -1
O41B O 0.313(6) 0.389(2) 0.743(3) 0.13(2) Uani 0.25 1 d D U P G -1
O44B O 0.269(4) 0.318(3) 0.756(3) 0.11(2) Uani 0.25 1 d D U P G -1
O42B O 0.355(5) 0.327(3) 0.7055(19) 0.10(2) Uani 0.25 1 d D U P G -1
I7 I 0.0120(17) 0.4884(10) 0.3816(9) 0.227(13) Uiso 0.25 1 d D . P . .
Cl3A Cl 0.336(3) 0.656(2) 0.2606(17) 0.18(2) Uani 0.25 1 d D U P J -1
O38A O 0.390(4) 0.657(3) 0.2293(19) 0.15(3) Uani 0.25 1 d D U P J -1
O40A O 0.369(4) 0.675(3) 0.2962(16) 0.12(3) Uani 0.25 1 d D U P J -1
O39A O 0.313(6) 0.612(2) 0.267(3) 0.14(3) Uani 0.25 1 d D U P J -1
O37A O 0.277(4) 0.684(3) 0.249(3) 0.13(3) Uani 0.25 1 d D U P J -1
O11W O 0.433(2) 0.6958(14) 0.6988(12) 0.142(14) Uiso 1 1 d . . . . .
O12W O 0.906(4) 0.551(2) 0.4030(14) 0.28(3) Uiso 1 1 d D . . . .
O2WB O 0.807(3) 0.4921(17) 0.5471(15) 0.091(12) Uani 0.5 1 d D U P I 2
H2WC H 0.800302 0.519168 0.545363 0.137 Uiso 0.5 1 d R U P I 2
H2WD H 0.828792 0.485518 0.525943 0.137 Uiso 0.5 1 d R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd3 Gd2 3.962(2) . ?
Gd3 Gd4 3.8934(17) . ?
Gd3 Gd1 3.7053(19) . ?
Gd3 O2Q 2.433(13) . ?
Gd3 O3Q 2.397(17) . ?
Gd3 O11 2.570(18) . ?
Gd3 O27 2.368(19) . ?
Gd3 O4Q 2.423(17) . ?
Gd3 O20 2.47(2) . ?
Gd3 N18 2.48(3) . ?
Gd3 N17 2.54(3) . ?
Gd3 O9W 2.63(2) . ?
Gd2 Gd4 3.6812(15) . ?
Gd2 Gd1 3.9282(18) . ?
Gd2 O3 2.492(14) . ?
Gd2 O3Q 2.443(18) . ?
Gd2 O1Q 2.454(15) . ?
Gd2 O2 2.410(18) . ?
Gd2 O4Q 2.363(16) . ?
Gd2 O28 2.40(2) . ?
Gd2 O8W 2.53(2) . ?
Gd2 N5 2.59(3) . ?
Gd2 N6 2.54(2) . ?
Gd12 Gd11 3.968(2) . ?
Gd12 Gd10 3.6917(16) . ?
Gd12 Gd13 3.922(2) . ?
Gd12 O15 2.524(16) . ?
Gd12 O16Q 2.45(2) . ?
Gd12 O14Q 2.447(15) . ?
Gd12 O15Q 2.417(17) . ?
Gd12 O4W 2.488(19) . ?
Gd12 O14 2.45(2) . ?
Gd12 O21 2.39(2) . ?
Gd12 N27 2.55(3) . ?
Gd12 N26 2.58(3) . ?
Gd15 Gd14 3.991(3) . ?
Gd15 Gd1 3.8649(18) . ?
Gd15 Gd13 3.6486(19) . ?
Gd15 O13 2.487(19) . ?
Gd15 O18Q 2.409(13) . ?
Gd15 O12 2.42(2) . ?
Gd15 O20Q 2.379(18) . ?
Gd15 O19Q 2.367(19) . ?
Gd15 N29 2.57(3) . ?
Gd15 N30 2.52(2) . ?
Gd15 O1W 2.40(3) . ?
Gd11 Gd10 3.9101(19) . ?
Gd11 Gd13 3.701(2) . ?
Gd11 O13Q 2.421(13) . ?
Gd11 O16Q 2.420(18) . ?
Gd11 O9 2.57(2) . ?
Gd11 O15Q 2.408(19) . ?
Gd11 O22 2.41(2) . ?
Gd11 O8 2.455(19) . ?
Gd11 N15 2.53(3) . ?
Gd11 N14 2.53(3) . ?
Gd11 O5W 2.66(3) . ?
Gd14 Gd1 3.6873(19) . ?
Gd14 Gd13 3.917(2) . ?
Gd14 O17Q 2.445(16) . ?
Gd14 O1 2.515(17) . ?
Gd14 O20Q 2.417(18) . ?
Gd14 O19Q 2.43(2) . ?
Gd14 O10 2.41(3) . ?
Gd14 N3 2.49(3) . ?
Gd14 N2 2.56(3) . ?
Gd14 O3W 2.69(3) . ?
Gd14 O2WA 2.63(4) . ?
Gd14 O2WB 2.39(6) . ?
Gd7 Gd5 3.7180(14) . ?
Gd7 Gd4 3.8167(14) . ?
Gd7 Gd9 3.7109(14) . ?
Gd7 I1 3.180(7) . ?
Gd7 O11Q 2.363(13) . ?
Gd7 O6Q 2.376(13) . ?
Gd7 O5Q 2.394(13) . ?
Gd7 O17 2.533(16) . ?
Gd7 O8Q 2.363(12) . ?
Gd7 O9Q 2.365(14) . ?
Gd7 O5 2.518(16) . ?
Gd7 O10Q 2.393(14) . ?
Gd5 Gd4 3.9355(15) . ?
Gd5 Gd6 3.9277(17) . ?
Gd5 O5Q 2.441(14) . ?
Gd5 O8Q 2.408(13) . ?
Gd5 O7Q 2.402(14) . ?
Gd5 O5 2.565(17) . ?
Gd5 O4 2.476(15) . ?
Gd5 O26 2.438(17) . ?
Gd5 O7W 2.51(2) . ?
Gd5 N8 2.58(2) . ?
Gd5 N9 2.51(2) . ?
Gd4 Gd6 3.6263(15) . ?
Gd4 I1 3.274(6) . ?
Gd4 O2Q 2.363(14) . ?
Gd4 O6Q 2.421(13) . ?
Gd4 O5Q 2.382(14) . ?
Gd4 O7Q 2.441(13) . ?
Gd4 O3 2.443(14) . ?
Gd4 O19 2.511(16) . ?
Gd4 O1Q 2.412(14) . ?
Gd4 O4Q 2.396(15) . ?
Gd6 O6Q 2.346(12) . ?
Gd6 O8Q 2.392(14) . ?
Gd6 O7Q 2.342(13) . ?
Gd6 O25 2.318(16) . ?
Gd6 O19 2.447(14) . ?
Gd6 O18 2.438(15) . ?
Gd6 N21 2.505(19) . ?
Gd6 N20 2.53(2) . ?
Gd9 Gd8 3.9245(17) . ?
Gd9 Gd10 3.9449(17) . ?
Gd9 O11Q 2.419(13) . ?
Gd9 O17 2.556(15) . ?
Gd9 O10Q 2.422(14) . ?
Gd9 O16 2.469(15) . ?
Gd9 O12Q 2.402(16) . ?
Gd9 O23 2.477(17) . ?
Gd9 O6W 2.495(18) . ?
Gd9 N23 2.55(2) . ?
Gd9 N24 2.50(2) . ?
Gd8 Gd10 3.6282(16) . ?
Gd8 O11Q 2.384(14) . ?
Gd8 O9Q 2.350(14) . ?
Gd8 O6 2.427(17) . ?
Gd8 O24 2.331(18) . ?
Gd8 O7 2.488(15) . ?
Gd8 O12Q 2.366(15) . ?
Gd8 N11 2.52(2) . ?
Gd8 N12 2.53(2) . ?
Gd10 I1 3.272(7) . ?
Gd10 O9Q 2.423(14) . ?
Gd10 O10Q 2.384(15) . ?
Gd10 O13Q 2.356(15) . ?
Gd10 O15 2.428(15) . ?
Gd10 O7 2.514(17) . ?
Gd10 O12Q 2.456(16) . ?
Gd10 O14Q 2.421(15) . ?
Gd10 O15Q 2.423(16) . ?
Gd1 I1 3.305(7) . ?
Gd1 O2Q 2.430(14) . ?
Gd1 O3Q 2.389(17) . ?
Gd1 O18Q 2.385(17) . ?
Gd1 O11 2.435(19) . ?
Gd1 O17Q 2.422(17) . ?
Gd1 O1Q 2.356(15) . ?
Gd1 O1 2.449(16) . ?
Gd1 O20Q 2.413(18) . ?
Gd13 I1 3.320(7) . ?
Gd13 O13Q 2.432(15) . ?
Gd13 O16Q 2.368(18) . ?
Gd13 O13 2.497(18) . ?
Gd13 O18Q 2.432(16) . ?
Gd13 O17Q 2.383(18) . ?
Gd13 O9 2.436(19) . ?
Gd13 O14Q 2.353(17) . ?
Gd13 O19Q 2.440(18) . ?
O11Q H11Q 1.0000 . ?
O2Q H2Q 1.0000 . ?
O6Q H6Q 1.0000 . ?
O5Q H5Q 1.0000 . ?
O17 C43 1.26(3) . ?
O8Q H8Q 1.0000 . ?
O9Q H9Q 1.0000 . ?
O7Q H7Q 1.0000 . ?
O5 C13 1.24(3) . ?
O10Q H10Q 1.0000 . ?
O25 C73 1.23(3) . ?
O13Q H13Q 1.0000 . ?
O6 C13 1.22(3) . ?
O15 C49 1.27(3) . ?
O3 C7 1.30(3) . ?
O3Q H3Q 1.0000 . ?
O4 C7 1.16(3) . ?
O24 C67 1.20(3) . ?
O16Q H16Q 1.0000 . ?
O13 C55 1.31(3) . ?
O18Q H18Q 1.0000 . ?
O19 C37 1.27(3) . ?
O18 C43 1.24(3) . ?
O11 C31 1.32(3) . ?
O17Q H17Q 1.0000 . ?
O16 C49 1.20(3) . ?
O1Q H1Q 1.0000 . ?
O7 C19 1.26(3) . ?
O12Q H12Q 1.0000 . ?
O1 C1 1.26(3) . ?
O27 C79 1.23(4) . ?
O9 C25 1.28(3) . ?
O2 C1 1.22(3) . ?
O14Q H14Q 1.0000 . ?
O15Q H15Q 1.0000 . ?
O4Q H4Q 1.0000 . ?
O12 C31 1.26(4) . ?
O23 C67 1.28(3) . ?
O20Q H20Q 1.0000 . ?
O22 C61 1.27(5) . ?
O20 C37 1.30(3) . ?
O26 C73 1.25(3) . ?
O4W H4WA 0.9134 . ?
O4W H4WB 0.9108 . ?
O19Q H19Q 1.0000 . ?
O7W H7WA 0.8680 . ?
O7W H7WB 0.8710 . ?
O28 C79 1.31(4) . ?
O8 C19 1.33(3) . ?
O14 C55 1.22(4) . ?
O10 C25 1.18(4) . ?
O8W H8WA 0.9289 . ?
O8W H8WB 0.9278 . ?
O6W H6WA 0.8984 . ?
O6W H6WB 0.8970 . ?
O21 C61 1.30(4) . ?
N11 C22 1.37(2) . ?
N11 C24 1.34(2) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C38 1.50(4) . ?
N13 H13 0.8800 . ?
N13 C30 1.33(5) . ?
N13 C29 1.45(6) . ?
N20 C41 1.39(4) . ?
N20 C42 1.29(4) . ?
N10 H10 0.8800 . ?
N10 C23 1.37(3) . ?
N10 C24 1.38(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.56(5) . ?
N2 C4 1.38(3) . ?
N2 C6 1.37(3) . ?
N19 H19 0.8800 . ?
N19 C40 1.38(5) . ?
N19 C42 1.41(5) . ?
N36 H36A 0.9100 . ?
N36 H36B 0.9100 . ?
N36 H36C 0.9100 . ?
N36 C68 1.49(4) . ?
N39 H39A 0.9100 . ?
N39 H39B 0.9100 . ?
N39 H39C 0.9100 . ?
N39 C74 1.44(4) . ?
N29 C58 1.35(3) . ?
N29 C60 1.37(3) . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
N42 C80 1.40(4) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C32 1.52(4) . ?
N16 H16 0.8800 . ?
N16 C36 1.32(5) . ?
N16 C35 1.39(7) . ?
N22 H22 0.8800 . ?
N22 C48 1.33(3) . ?
N22 C47 1.30(4) . ?
N35 C70 1.38(3) . ?
N35 C72 1.37(3) . ?
N8 C18 1.41(3) . ?
N8 C16 1.38(4) . ?
N7 H7 0.8800 . ?
N7 C18 1.36(4) . ?
N7 C17 1.39(4) . ?
N34 H34 0.8800 . ?
N34 C71 1.37(3) . ?
N34 C72 1.36(3) . ?
N23 C48 1.33(3) . ?
N23 C46 1.44(3) . ?
N38 C76 1.37(3) . ?
N38 C78 1.37(3) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C26 1.56(5) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 C20 1.51(4) . ?
N17 C34 1.40(5) . ?
N17 C36 1.27(5) . ?
N30 H30A 0.9100 . ?
N30 H30B 0.9100 . ?
N30 C56 1.51(2) . ?
N4 H4 0.8800 . ?
N4 C11 1.36(5) . ?
N4 C12 1.28(4) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 C44 1.48(3) . ?
N25 H25 0.8800 . ?
N25 C53 1.41(5) . ?
N25 C54 1.31(5) . ?
N27 H27A 0.9100 . ?
N27 H27B 0.9100 . ?
N27 C50 1.53(4) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C14 1.52(3) . ?
N5 C10 1.36(4) . ?
N5 C12 1.33(4) . ?
N26 C52 1.35(4) . ?
N26 C54 1.30(4) . ?
N1 H1 0.8800 . ?
N1 C5 1.35(2) . ?
N1 C6 1.34(2) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C8 1.58(4) . ?
N14 C30 1.31(4) . ?
N14 C28 1.31(5) . ?
N28 H28 0.8800 . ?
N28 C59 1.36(3) . ?
N28 C60 1.35(3) . ?
N37 H37 0.8800 . ?
N37 C77 1.35(3) . ?
N37 C78 1.37(3) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.50(4) . ?
C9 C8 1.51(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.43(4) . ?
C14 C13 1.54(3) . ?
C18 H18 0.9500 . ?
C52 C51 1.48(4) . ?
C52 C53 1.35(5) . ?
C20 H20 1.0000 . ?
C20 C19 1.46(4) . ?
C20 C21 1.49(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.36(2) . ?
C37 C38 1.47(3) . ?
C2 H2 1.0000 . ?
C2 C1 1.51(4) . ?
C2 C3 1.53(5) . ?
C48 H48 0.9500 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C26 1.53(6) . ?
C27 C28 1.50(6) . ?
C44 H44 1.0000 . ?
C44 C45 1.58(4) . ?
C44 C43 1.50(3) . ?
C4 C5 1.36(3) . ?
C4 C3 1.52(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.51(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.47(5) . ?
C34 C33 1.44(5) . ?
C34 C35 1.39(5) . ?
C55 C56 1.50(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.50(5) . ?
C22 C21 1.53(5) . ?
C39 H39D 0.9900 . ?
C39 H39E 0.9900 . ?
C39 C41 1.54(5) . ?
C41 C40 1.39(5) . ?
C40 H40 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.52(3) . ?
C58 C59 1.35(3) . ?
C58 C57 1.44(5) . ?
C59 H59 0.9500 . ?
C10 C11 1.36(5) . ?
C11 H11 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.49(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.36(4) . ?
C60 H60 0.9500 . ?
C68 H68 1.0000 . ?
C68 C69 1.56(4) . ?
C68 C67 1.52(4) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.53(4) . ?
C8 H8 1.0000 . ?
C8 C7 1.53(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.49(5) . ?
C50 H50 1.0000 . ?
C50 C49 1.51(4) . ?
C70 C71 1.36(3) . ?
C71 H71 0.9500 . ?
C74 H74 1.0000 . ?
C74 C75 1.62(5) . ?
C74 C73 1.60(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.50(5) . ?
C76 C77 1.39(3) . ?
C42 H42 0.9500 . ?
C77 H77 0.9500 . ?
C25 C26 1.57(5) . ?
C24 H24 0.9500 . ?
C79 C80 1.54(5) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C26 H26 1.0000 . ?
C80 H80 1.0000 . ?
C80 C81 1.56(5) . ?
C5 H5 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.59(5) . ?
C6 H6 0.9500 . ?
C28 C29 1.48(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C53 H53 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.30(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.45(5) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C36 H36 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C54 H54 0.9500 . ?
C35 H35 0.9500 . ?
C12 H12 0.9500 . ?
C78 H78 0.9500 . ?
C29 H29 0.9500 . ?
C72 H72 0.9500 . ?
I2 Cl1 0.576(16) . ?
I2 O34 1.33(3) . ?
I2 O33 2.04(2) . ?
I2 O36 1.37(3) . ?
I2 O35 1.47(3) . ?
Cl10 O67 1.450(17) . ?
Cl10 O66 1.425(18) . ?
Cl10 O68 1.431(18) . ?
Cl10 O65 1.477(17) . ?
Cl8 O57 1.465(16) . ?
Cl8 O59 1.477(17) . ?
Cl8 O60 1.480(16) . ?
Cl8 O58 1.510(17) . ?
Cl11 O71 1.448(17) . ?
Cl11 O72 1.422(16) . ?
Cl11 O70 1.441(16) . ?
Cl11 O69 1.417(16) . ?
Cl12 O73 1.451(17) . ?
Cl12 O74 1.448(16) . ?
Cl12 O75 1.462(16) . ?
Cl12 O76 1.444(16) . ?
Cl2 O29 1.446(18) . ?
Cl2 O30 1.492(18) . ?
Cl2 O31 1.496(18) . ?
Cl2 O32 1.494(18) . ?
Cl9 O62 1.407(18) . ?
Cl9 O61 1.417(19) . ?
Cl9 O64 1.373(19) . ?
Cl9 O63 1.392(19) . ?
Cl1 O34 1.491(18) . ?
Cl1 O33 1.468(18) . ?
Cl1 O36 1.491(18) . ?
Cl1 O35 1.494(18) . ?
Cl4A O43A 1.494(19) . ?
Cl4A O44A 1.473(19) . ?
Cl4A O42A 1.485(19) . ?
Cl4A O41A 1.469(19) . ?
Cl4A O41B 1.85(12) . ?
O44A O43B 1.28(11) . ?
O42A Cl4B 2.01(8) . ?
O42A O41B 0.94(12) . ?
O9W H9WA 0.8700 . ?
O9W H9WB 0.8699 . ?
C83 H83 0.9500 . ?
C83 C82 1.36(3) . ?
C83 N40 1.36(3) . ?
C82 N41 1.36(3) . ?
C84 H84 0.9500 . ?
C84 N41 1.37(3) . ?
C84 N40 1.35(3) . ?
N40 H40A 0.8800 . ?
I6 Cl5 1.07(2) . ?
I6 O46 1.56(4) . ?
I6 O47 2.35(3) . ?
I6 O48 0.91(4) . ?
I6 O45 2.19(4) . ?
O5W H5WA 0.8864 . ?
O5W H5WB 0.8855 . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8703 . ?
O3W H3WA 0.8705 . ?
O3W H3WB 0.8700 . ?
O2WA H2WA 0.8700 . ?
O2WA H2WB 0.8701 . ?
N33 H33C 0.9100 . ?
N33 H33D 0.9100 . ?
N33 H33E 0.9100 . ?
N33 C62 1.51(5) . ?
C64 C63 1.49(3) . ?
C64 N32 1.35(3) . ?
C64 C65 1.37(3) . ?
C61 C62 1.51(5) . ?
C62 H62 1.0000 . ?
C62 C63 1.49(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N32 C66 1.36(3) . ?
C65 H65 0.9500 . ?
C65 N31 1.36(3) . ?
N31 H31 0.8800 . ?
N31 C66 1.36(3) . ?
C66 H66 0.9500 . ?
Cl3B O40B 1.485(19) . ?
Cl3B O38B 1.487(19) . ?
Cl3B O39B 1.493(19) . ?
Cl3B O37B 1.494(19) . ?
Cl3B O39A 2.04(12) . ?
O40B Cl3A 2.14(8) . ?
O40B O39A 1.18(13) . ?
O38B O38A 1.06(9) . ?
Cl13 O77 1.485(19) . ?
Cl13 O80 1.471(19) . ?
Cl13 O78 1.516(19) . ?
Cl13 O79 1.469(19) . ?
Cl5 O46 1.486(19) . ?
Cl5 O47 1.498(19) . ?
Cl5 O48 1.481(19) . ?
Cl5 O45 1.491(19) . ?
Cl6 O49 1.51(2) . ?
Cl6 O51 1.50(2) . ?
Cl6 O52 1.50(2) . ?
Cl6 O50 1.50(2) . ?
Cl7 O55 1.49(2) . ?
Cl7 O54 1.49(2) . ?
Cl7 O56 1.50(2) . ?
Cl7 O53 1.49(2) . ?
Cl4B O43B 1.50(2) . ?
Cl4B O41B 1.50(2) . ?
Cl4B O44B 1.50(2) . ?
Cl4B O42B 1.50(2) . ?
Cl3A O38A 1.50(2) . ?
Cl3A O40A 1.50(2) . ?
Cl3A O39A 1.50(2) . ?
Cl3A O37A 1.50(2) . ?
O2WB H2WC 0.8699 . ?
O2WB H2WD 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd4 Gd3 Gd2 55.88(3) . . ?
Gd1 Gd3 Gd2 61.53(4) . . ?
Gd1 Gd3 Gd4 60.54(3) . . ?
O2Q Gd3 Gd2 76.4(3) . . ?
O2Q Gd3 Gd4 35.1(3) . . ?
O2Q Gd3 Gd1 40.3(3) . . ?
O2Q Gd3 O11 63.6(5) . . ?
O2Q Gd3 O20 92.2(5) . . ?
O2Q Gd3 N18 126.0(7) . . ?
O2Q Gd3 N17 81.6(7) . . ?
O2Q Gd3 O9W 141.7(6) . . ?
O3Q Gd3 Gd2 35.4(4) . . ?
O3Q Gd3 Gd4 74.2(4) . . ?
O3Q Gd3 Gd1 39.2(4) . . ?
O3Q Gd3 O2Q 73.8(5) . . ?
O3Q Gd3 O11 64.5(6) . . ?
O3Q Gd3 O4Q 67.1(6) . . ?
O3Q Gd3 O20 140.3(7) . . ?
O3Q Gd3 N18 84.0(8) . . ?
O3Q Gd3 N17 133.1(8) . . ?
O3Q Gd3 O9W 143.5(6) . . ?
O11 Gd3 Gd2 97.6(4) . . ?
O11 Gd3 Gd4 95.9(4) . . ?
O11 Gd3 Gd1 40.8(4) . . ?
O11 Gd3 O9W 116.5(7) . . ?
O27 Gd3 Gd2 70.6(5) . . ?
O27 Gd3 Gd4 114.1(5) . . ?
O27 Gd3 Gd1 123.2(6) . . ?
O27 Gd3 O2Q 145.8(6) . . ?
O27 Gd3 O3Q 84.0(7) . . ?
O27 Gd3 O11 128.7(7) . . ?
O27 Gd3 O4Q 78.2(7) . . ?
O27 Gd3 O20 88.5(8) . . ?
O27 Gd3 N18 75.6(8) . . ?
O27 Gd3 N17 131.8(8) . . ?
O27 Gd3 O9W 67.4(8) . . ?
O4Q Gd3 Gd2 33.6(3) . . ?
O4Q Gd3 Gd4 35.9(4) . . ?
O4Q Gd3 Gd1 78.3(4) . . ?
O4Q Gd3 O2Q 69.3(5) . . ?
O4Q Gd3 O11 119.2(6) . . ?
O4Q Gd3 O20 73.2(6) . . ?
O4Q Gd3 N18 142.7(7) . . ?
O4Q Gd3 N17 138.1(8) . . ?
O4Q Gd3 O9W 124.3(7) . . ?
O20 Gd3 Gd2 105.7(5) . . ?
O20 Gd3 Gd4 73.6(4) . . ?
O20 Gd3 Gd1 131.4(4) . . ?
O20 Gd3 O11 141.4(6) . . ?
O20 Gd3 N18 131.5(8) . . ?
O20 Gd3 N17 78.6(9) . . ?
O20 Gd3 O9W 63.8(7) . . ?
N18 Gd3 Gd2 111.2(7) . . ?
N18 Gd3 Gd4 154.6(6) . . ?
N18 Gd3 Gd1 94.3(6) . . ?
N18 Gd3 O11 62.4(7) . . ?
N18 Gd3 N17 79.0(10) . . ?
N18 Gd3 O9W 67.8(8) . . ?
N17 Gd3 Gd2 157.7(6) . . ?
N17 Gd3 Gd4 106.4(7) . . ?
N17 Gd3 Gd1 98.8(7) . . ?
N17 Gd3 O11 68.8(8) . . ?
N17 Gd3 O9W 65.3(8) . . ?
O9W Gd3 Gd2 136.6(6) . . ?
O9W Gd3 Gd4 137.3(5) . . ?
O9W Gd3 Gd1 157.4(6) . . ?
Gd4 Gd2 Gd3 61.12(3) . . ?
Gd4 Gd2 Gd1 60.41(3) . . ?
Gd1 Gd2 Gd3 56.02(3) . . ?
O3 Gd2 Gd3 97.6(4) . . ?
O3 Gd2 Gd4 41.3(3) . . ?
O3 Gd2 Gd1 96.0(3) . . ?
O3 Gd2 O8W 125.2(6) . . ?
O3 Gd2 N5 70.7(6) . . ?
O3 Gd2 N6 63.0(6) . . ?
O3Q Gd2 Gd3 34.7(4) . . ?
O3Q Gd2 Gd4 78.2(3) . . ?
O3Q Gd2 Gd1 35.2(4) . . ?
O3Q Gd2 O3 119.4(5) . . ?
O3Q Gd2 O1Q 68.0(5) . . ?
O3Q Gd2 O8W 115.2(6) . . ?
O3Q Gd2 N5 139.9(7) . . ?
O3Q Gd2 N6 144.5(9) . . ?
O1Q Gd2 Gd3 75.7(4) . . ?
O1Q Gd2 Gd4 40.4(3) . . ?
O1Q Gd2 Gd1 34.4(3) . . ?
O1Q Gd2 O3 64.2(5) . . ?
O1Q Gd2 O8W 148.1(8) . . ?
O1Q Gd2 N5 86.5(7) . . ?
O1Q Gd2 N6 127.2(6) . . ?
O2 Gd2 Gd3 108.2(5) . . ?
O2 Gd2 Gd4 126.1(4) . . ?
O2 Gd2 Gd1 70.5(4) . . ?
O2 Gd2 O3 134.4(7) . . ?
O2 Gd2 O3Q 74.0(6) . . ?
O2 Gd2 O1Q 86.2(5) . . ?
O2 Gd2 O8W 65.9(7) . . ?
O2 Gd2 N5 73.8(8) . . ?
O2 Gd2 N6 132.4(7) . . ?
O4Q Gd2 Gd3 34.6(4) . . ?
O4Q Gd2 Gd4 39.7(4) . . ?
O4Q Gd2 Gd1 74.2(4) . . ?
O4Q Gd2 O3 65.4(5) . . ?
O4Q Gd2 O3Q 67.3(5) . . ?
O4Q Gd2 O1Q 74.0(5) . . ?
O4Q Gd2 O2 140.8(6) . . ?
O4Q Gd2 O28 78.3(6) . . ?
O4Q Gd2 O8W 137.7(8) . . ?
O4Q Gd2 N5 136.1(6) . . ?
O4Q Gd2 N6 85.5(8) . . ?
O28 Gd2 Gd3 68.3(5) . . ?
O28 Gd2 Gd4 117.9(5) . . ?
O28 Gd2 Gd1 115.3(5) . . ?
O28 Gd2 O3 122.9(6) . . ?
O28 Gd2 O3Q 80.3(6) . . ?
O28 Gd2 O1Q 143.9(6) . . ?
O28 Gd2 O2 101.7(7) . . ?
O28 Gd2 O8W 61.8(9) . . ?
O28 Gd2 N5 129.6(8) . . ?
O28 Gd2 N6 71.9(8) . . ?
O8W Gd2 Gd3 126.3(6) . . ?
O8W Gd2 Gd4 165.4(5) . . ?
O8W Gd2 Gd1 133.9(5) . . ?
O8W Gd2 N5 71.5(8) . . ?
O8W Gd2 N6 70.2(7) . . ?
N5 Gd2 Gd3 161.8(5) . . ?
N5 Gd2 Gd4 102.6(5) . . ?
N5 Gd2 Gd1 110.1(6) . . ?
N6 Gd2 Gd3 112.1(7) . . ?
N6 Gd2 Gd4 95.6(5) . . ?
N6 Gd2 Gd1 155.9(5) . . ?
N6 Gd2 N5 75.6(10) . . ?
Gd10 Gd12 Gd11 61.26(3) . . ?
Gd10 Gd12 Gd13 60.44(3) . . ?
Gd13 Gd12 Gd11 55.94(4) . . ?
O15 Gd12 Gd11 97.3(4) . . ?
O15 Gd12 Gd10 40.8(3) . . ?
O15 Gd12 Gd13 95.7(3) . . ?
O15 Gd12 N27 62.8(7) . . ?
O15 Gd12 N26 69.5(7) . . ?
O16Q Gd12 Gd11 35.2(4) . . ?
O16Q Gd12 Gd10 78.5(4) . . ?
O16Q Gd12 Gd13 34.9(4) . . ?
O16Q Gd12 O15 119.3(5) . . ?
O16Q Gd12 O4W 117.1(7) . . ?
O16Q Gd12 N27 144.0(7) . . ?
O16Q Gd12 N26 140.6(8) . . ?
O14Q Gd12 Gd11 75.7(4) . . ?
O14Q Gd12 Gd10 40.4(4) . . ?
O14Q Gd12 Gd13 34.4(4) . . ?
O14Q Gd12 O15 64.0(5) . . ?
O14Q Gd12 O16Q 67.9(6) . . ?
O14Q Gd12 O4W 149.0(7) . . ?
O14Q Gd12 N27 126.8(7) . . ?
O14Q Gd12 N26 86.7(7) . . ?
O15Q Gd12 Gd11 34.6(5) . . ?
O15Q Gd12 Gd10 40.4(4) . . ?
O15Q Gd12 Gd13 74.6(4) . . ?
O15Q Gd12 O15 65.5(6) . . ?
O15Q Gd12 O16Q 68.0(6) . . ?
O15Q Gd12 O14Q 74.6(5) . . ?
O15Q Gd12 O4W 136.4(7) . . ?
O15Q Gd12 O14 141.1(8) . . ?
O15Q Gd12 N27 83.8(7) . . ?
O15Q Gd12 N26 135.0(7) . . ?
O4W Gd12 Gd11 127.3(5) . . ?
O4W Gd12 Gd10 163.0(5) . . ?
O4W Gd12 Gd13 136.2(5) . . ?
O4W Gd12 O15 123.3(6) . . ?
O4W Gd12 N27 69.0(8) . . ?
O4W Gd12 N26 71.1(8) . . ?
O14 Gd12 Gd11 107.9(6) . . ?
O14 Gd12 Gd10 127.7(5) . . ?
O14 Gd12 Gd13 71.6(5) . . ?
O14 Gd12 O15 136.1(7) . . ?
O14 Gd12 O16Q 73.3(7) . . ?
O14 Gd12 O14Q 87.8(6) . . ?
O14 Gd12 O4W 66.6(7) . . ?
O14 Gd12 N27 132.9(8) . . ?
O14 Gd12 N26 76.4(9) . . ?
O21 Gd12 Gd11 68.6(6) . . ?
O21 Gd12 Gd10 117.7(6) . . ?
O21 Gd12 Gd13 116.0(7) . . ?
O21 Gd12 O15 122.2(8) . . ?
O21 Gd12 O16Q 81.3(8) . . ?
O21 Gd12 O14Q 144.3(7) . . ?
O21 Gd12 O15Q 77.5(7) . . ?
O21 Gd12 O4W 61.9(8) . . ?
O21 Gd12 O14 100.6(9) . . ?
O21 Gd12 N27 70.8(9) . . ?
O21 Gd12 N26 129.1(8) . . ?
N27 Gd12 Gd11 110.9(6) . . ?
N27 Gd12 Gd10 94.5(6) . . ?
N27 Gd12 Gd13 154.7(6) . . ?
N27 Gd12 N26 75.3(9) . . ?
N26 Gd12 Gd11 161.5(5) . . ?
N26 Gd12 Gd10 101.6(5) . . ?
N26 Gd12 Gd13 111.0(6) . . ?
Gd1 Gd15 Gd14 55.96(3) . . ?
Gd13 Gd15 Gd14 61.50(4) . . ?
Gd13 Gd15 Gd1 62.62(3) . . ?
O13 Gd15 Gd14 98.8(4) . . ?
O13 Gd15 Gd1 100.6(4) . . ?
O13 Gd15 Gd13 43.1(4) . . ?
O13 Gd15 N29 71.3(9) . . ?
O13 Gd15 N30 63.8(7) . . ?
O18Q Gd15 Gd14 76.2(4) . . ?
O18Q Gd15 Gd1 36.1(4) . . ?
O18Q Gd15 Gd13 41.3(4) . . ?
O18Q Gd15 O13 67.3(6) . . ?
O18Q Gd15 O12 90.8(6) . . ?
O18Q Gd15 N29 92.6(9) . . ?
O18Q Gd15 N30 131.0(7) . . ?
O12 Gd15 Gd14 110.4(5) . . ?
O12 Gd15 Gd1 74.0(5) . . ?
O12 Gd15 Gd13 131.8(5) . . ?
O12 Gd15 O13 138.2(7) . . ?
O12 Gd15 N29 74.8(9) . . ?
O12 Gd15 N30 127.7(8) . . ?
O20Q Gd15 Gd14 34.0(4) . . ?
O20Q Gd15 Gd1 36.5(4) . . ?
O20Q Gd15 Gd13 80.3(5) . . ?
O20Q Gd15 O13 123.3(6) . . ?
O20Q Gd15 O18Q 70.7(6) . . ?
O20Q Gd15 O12 76.8(7) . . ?
O20Q Gd15 N29 146.7(9) . . ?
O20Q Gd15 N30 138.8(8) . . ?
O20Q Gd15 O1W 79.3(7) . . ?
O19Q Gd15 Gd14 34.2(5) . . ?
O19Q Gd15 Gd1 76.1(4) . . ?
O19Q Gd15 Gd13 41.4(4) . . ?
O19Q Gd15 O13 67.2(7) . . ?
O19Q Gd15 O18Q 76.2(6) . . ?
O19Q Gd15 O12 143.9(7) . . ?
O19Q Gd15 O20Q 67.1(7) . . ?
O19Q Gd15 N29 138.1(9) . . ?
O19Q Gd15 N30 83.6(9) . . ?
O19Q Gd15 O1W 97.3(9) . . ?
N29 Gd15 Gd14 167.5(8) . . ?
N29 Gd15 Gd1 117.2(8) . . ?
N29 Gd15 Gd13 106.4(8) . . ?
N30 Gd15 Gd14 109.3(7) . . ?
N30 Gd15 Gd1 158.3(7) . . ?
N30 Gd15 Gd13 96.9(7) . . ?
N30 Gd15 N29 73.8(10) . . ?
O1W Gd15 Gd14 82.0(7) . . ?
O1W Gd15 Gd1 113.6(6) . . ?
O1W Gd15 Gd13 138.5(8) . . ?
O1W Gd15 O13 137.9(8) . . ?
O1W Gd15 O18Q 149.6(7) . . ?
O1W Gd15 O12 77.1(9) . . ?
O1W Gd15 N29 110.5(11) . . ?
O1W Gd15 N30 76.2(9) . . ?
Gd10 Gd11 Gd12 55.88(3) . . ?
Gd13 Gd11 Gd12 61.40(4) . . ?
Gd13 Gd11 Gd10 60.48(3) . . ?
O13Q Gd11 Gd12 75.8(4) . . ?
O13Q Gd11 Gd10 34.5(4) . . ?
O13Q Gd11 Gd13 40.4(4) . . ?
O13Q Gd11 O9 64.8(5) . . ?
O13Q Gd11 O8 91.8(6) . . ?
O13Q Gd11 N15 127.3(8) . . ?
O13Q Gd11 N14 83.8(8) . . ?
O13Q Gd11 O5W 143.3(7) . . ?
O16Q Gd11 Gd12 35.8(5) . . ?
O16Q Gd11 Gd10 74.4(4) . . ?
O16Q Gd11 Gd13 38.9(4) . . ?
O16Q Gd11 O13Q 73.5(5) . . ?
O16Q Gd11 O9 63.4(6) . . ?
O16Q Gd11 O8 141.1(7) . . ?
O16Q Gd11 N15 84.2(8) . . ?
O16Q Gd11 N14 133.4(9) . . ?
O16Q Gd11 O5W 142.6(8) . . ?
O9 Gd11 Gd12 97.1(4) . . ?
O9 Gd11 Gd10 96.4(4) . . ?
O9 Gd11 Gd13 40.9(4) . . ?
O9 Gd11 O5W 118.1(8) . . ?
O15Q Gd11 Gd12 34.7(4) . . ?
O15Q Gd11 Gd10 36.1(4) . . ?
O15Q Gd11 Gd13 79.4(4) . . ?
O15Q Gd11 O13Q 69.2(5) . . ?
O15Q Gd11 O16Q 68.7(6) . . ?
O15Q Gd11 O9 120.3(6) . . ?
O15Q Gd11 O22 76.9(8) . . ?
O15Q Gd11 O8 72.5(6) . . ?
O15Q Gd11 N15 143.2(8) . . ?
O15Q Gd11 N14 138.7(9) . . ?
O15Q Gd11 O5W 121.6(8) . . ?
O22 Gd11 Gd12 70.2(6) . . ?
O22 Gd11 Gd10 113.0(7) . . ?
O22 Gd11 Gd13 123.5(6) . . ?
O22 Gd11 O13Q 144.5(7) . . ?
O22 Gd11 O16Q 84.6(7) . . ?
O22 Gd11 O9 128.9(8) . . ?
O22 Gd11 O8 87.9(8) . . ?
O22 Gd11 N15 76.2(10) . . ?
O22 Gd11 N14 130.6(9) . . ?
O22 Gd11 O5W 65.7(9) . . ?
O8 Gd11 Gd12 106.2(5) . . ?
O8 Gd11 Gd10 73.7(4) . . ?
O8 Gd11 Gd13 131.3(4) . . ?
O8 Gd11 O9 141.8(6) . . ?
O8 Gd11 N15 130.7(8) . . ?
O8 Gd11 N14 78.1(9) . . ?
O8 Gd11 O5W 63.3(8) . . ?
N15 Gd11 Gd12 111.2(6) . . ?
N15 Gd11 Gd10 155.4(6) . . ?
N15 Gd11 Gd13 95.1(6) . . ?
N15 Gd11 O9 62.5(8) . . ?
N15 Gd11 O5W 67.6(9) . . ?
N14 Gd11 Gd12 159.2(7) . . ?
N14 Gd11 Gd10 108.0(7) . . ?
N14 Gd11 Gd13 100.1(7) . . ?
N14 Gd11 O9 70.1(8) . . ?
N14 Gd11 N15 78.1(10) . . ?
N14 Gd11 O5W 65.7(10) . . ?
O5W Gd11 Gd12 134.7(7) . . ?
O5W Gd11 Gd10 136.9(6) . . ?
O5W Gd11 Gd13 159.0(7) . . ?
Gd1 Gd14 Gd13 61.78(4) . . ?
O17Q Gd14 Gd1 40.5(4) . . ?
O17Q Gd14 Gd13 35.3(4) . . ?
O17Q Gd14 O1 65.7(5) . . ?
O17Q Gd14 N3 128.0(8) . . ?
O17Q Gd14 N2 88.7(9) . . ?
O17Q Gd14 O3W 151.2(9) . . ?
O17Q Gd14 O2WA 140.6(10) . . ?
O1 Gd14 Gd1 41.3(4) . . ?
O1 Gd14 Gd13 98.2(3) . . ?
O1 Gd14 N2 72.4(9) . . ?
O1 Gd14 O3W 120.9(8) . . ?
O1 Gd14 O2WA 117.1(11) . . ?
O20Q Gd14 Gd1 40.2(4) . . ?
O20Q Gd14 Gd13 74.3(4) . . ?
O20Q Gd14 O17Q 73.8(6) . . ?
O20Q Gd14 O1 65.6(7) . . ?
O20Q Gd14 O19Q 65.6(6) . . ?
O20Q Gd14 N3 86.8(9) . . ?
O20Q Gd14 N2 138.0(9) . . ?
O20Q Gd14 O3W 135.0(9) . . ?
O20Q Gd14 O2WA 73.0(10) . . ?
O19Q Gd14 Gd1 79.2(4) . . ?
O19Q Gd14 Gd13 36.5(4) . . ?
O19Q Gd14 O17Q 69.7(6) . . ?
O19Q Gd14 O1 120.5(6) . . ?
O19Q Gd14 N3 142.6(9) . . ?
O19Q Gd14 N2 143.0(10) . . ?
O19Q Gd14 O3W 117.3(8) . . ?
O19Q Gd14 O2WA 77.5(10) . . ?
O10 Gd14 Gd1 128.1(5) . . ?
O10 Gd14 Gd13 71.1(5) . . ?
O10 Gd14 O17Q 88.0(6) . . ?
O10 Gd14 O1 137.3(8) . . ?
O10 Gd14 O20Q 140.6(7) . . ?
O10 Gd14 O19Q 75.5(7) . . ?
O10 Gd14 N3 130.5(9) . . ?
O10 Gd14 N2 74.0(10) . . ?
O10 Gd14 O3W 68.6(9) . . ?
O10 Gd14 O2WA 104.6(11) . . ?
N3 Gd14 Gd1 96.0(7) . . ?
N3 Gd14 Gd13 157.6(7) . . ?
N3 Gd14 O1 62.3(8) . . ?
N3 Gd14 N2 74.3(11) . . ?
N3 Gd14 O3W 65.0(10) . . ?
N3 Gd14 O2WA 70.4(12) . . ?
N2 Gd14 Gd1 104.0(8) . . ?
N2 Gd14 Gd13 112.2(9) . . ?
N2 Gd14 O3W 69.3(11) . . ?
N2 Gd14 O2WA 130.6(12) . . ?
O3W Gd14 Gd1 160.8(7) . . ?
O3W Gd14 Gd13 137.3(7) . . ?
O2WA Gd14 Gd1 113.0(9) . . ?
O2WA Gd14 Gd13 113.8(9) . . ?
O2WA Gd14 O3W 65.0(12) . . ?
O2WB Gd14 Gd1 136.3(12) . . ?
O2WB Gd14 Gd13 104.2(13) . . ?
O2WB Gd14 O17Q 139.4(13) . . ?
O2WB Gd14 O1 146.9(16) . . ?
O2WB Gd14 O20Q 97.4(13) . . ?
O2WB Gd14 O19Q 70.6(12) . . ?
O2WB Gd14 O10 74.0(16) . . ?
O2WB Gd14 N3 89.8(16) . . ?
O2WB Gd14 N2 119.2(14) . . ?
O2WB Gd14 O3W 51.2(11) . . ?
Gd5 Gd7 Gd4 62.96(3) . . ?
Gd9 Gd7 Gd5 141.44(4) . . ?
Gd9 Gd7 Gd4 146.54(4) . . ?
I1 Gd7 Gd5 109.35(11) . . ?
I1 Gd7 Gd4 54.89(12) . . ?
I1 Gd7 Gd9 109.20(12) . . ?
O11Q Gd7 Gd5 109.7(3) . . ?
O11Q Gd7 Gd4 172.6(3) . . ?
O11Q Gd7 Gd9 39.7(3) . . ?
O11Q Gd7 I1 131.0(4) . . ?
O11Q Gd7 O6Q 144.9(5) . . ?
O11Q Gd7 O5Q 137.5(5) . . ?
O11Q Gd7 O17 66.8(5) . . ?
O11Q Gd7 O9Q 70.6(5) . . ?
O11Q Gd7 O5 72.8(5) . . ?
O11Q Gd7 O10Q 73.6(5) . . ?
O6Q Gd7 Gd5 82.9(3) . . ?
O6Q Gd7 Gd4 37.7(3) . . ?
O6Q Gd7 Gd9 111.5(3) . . ?
O6Q Gd7 I1 68.4(3) . . ?
O6Q Gd7 O5Q 72.8(5) . . ?
O6Q Gd7 O17 78.0(5) . . ?
O6Q Gd7 O5 126.3(5) . . ?
O6Q Gd7 O10Q 92.6(5) . . ?
O5Q Gd7 Gd5 40.2(3) . . ?
O5Q Gd7 Gd4 36.8(3) . . ?
O5Q Gd7 Gd9 174.9(3) . . ?
O5Q Gd7 I1 69.5(4) . . ?
O5Q Gd7 O17 141.6(5) . . ?
O5Q Gd7 O5 65.6(5) . . ?
O17 Gd7 Gd5 112.4(3) . . ?
O17 Gd7 Gd4 115.0(4) . . ?
O17 Gd7 Gd9 43.4(3) . . ?
O17 Gd7 I1 121.4(4) . . ?
O8Q Gd7 Gd5 39.2(3) . . ?
O8Q Gd7 Gd4 76.1(3) . . ?
O8Q Gd7 Gd9 110.0(3) . . ?
O8Q Gd7 I1 130.8(3) . . ?
O8Q Gd7 O11Q 98.2(5) . . ?
O8Q Gd7 O6Q 70.5(4) . . ?
O8Q Gd7 O5Q 73.6(4) . . ?
O8Q Gd7 O17 73.3(4) . . ?
O8Q Gd7 O9Q 144.8(5) . . ?
O8Q Gd7 O5 66.5(5) . . ?
O8Q Gd7 O10Q 138.0(5) . . ?
O9Q Gd7 Gd5 111.6(3) . . ?
O9Q Gd7 Gd4 111.4(3) . . ?
O9Q Gd7 Gd9 83.0(3) . . ?
O9Q Gd7 I1 68.3(4) . . ?
O9Q Gd7 O6Q 136.6(5) . . ?
O9Q Gd7 O5Q 92.1(5) . . ?
O9Q Gd7 O17 126.4(5) . . ?
O9Q Gd7 O5 78.3(5) . . ?
O9Q Gd7 O10Q 72.4(5) . . ?
O5 Gd7 Gd5 43.5(4) . . ?
O5 Gd7 Gd4 100.5(4) . . ?
O5 Gd7 Gd9 112.2(4) . . ?
O5 Gd7 I1 121.8(4) . . ?
O5 Gd7 O17 116.7(6) . . ?
O10Q Gd7 Gd5 175.4(3) . . ?
O10Q Gd7 Gd4 113.8(3) . . ?
O10Q Gd7 Gd9 39.9(3) . . ?
O10Q Gd7 I1 69.6(4) . . ?
O10Q Gd7 O5Q 139.1(5) . . ?
O10Q Gd7 O17 65.5(5) . . ?
O10Q Gd7 O5 141.0(5) . . ?
Gd7 Gd5 Gd4 59.75(3) . . ?
Gd7 Gd5 Gd6 60.17(3) . . ?
Gd6 Gd5 Gd4 54.92(3) . . ?
O5Q Gd5 Gd7 39.3(3) . . ?
O5Q Gd5 Gd4 34.8(3) . . ?
O5Q Gd5 Gd6 74.5(3) . . ?
O5Q Gd5 O5 64.2(5) . . ?
O5Q Gd5 O4 85.8(5) . . ?
O5Q Gd5 O7W 148.8(5) . . ?
O5Q Gd5 N8 86.9(6) . . ?
O5Q Gd5 N9 127.0(6) . . ?
O8Q Gd5 Gd7 38.4(3) . . ?
O8Q Gd5 Gd4 73.2(3) . . ?
O8Q Gd5 Gd6 34.9(3) . . ?
O8Q Gd5 O5Q 72.0(4) . . ?
O8Q Gd5 O5 65.1(5) . . ?
O8Q Gd5 O4 140.2(5) . . ?
O8Q Gd5 O26 71.8(5) . . ?
O8Q Gd5 O7W 137.5(6) . . ?
O8Q Gd5 N8 135.0(6) . . ?
O8Q Gd5 N9 88.9(6) . . ?
O7Q Gd5 Gd7 77.9(3) . . ?
O7Q Gd5 Gd4 36.0(3) . . ?
O7Q Gd5 Gd6 33.6(3) . . ?
O7Q Gd5 O5Q 69.0(5) . . ?
O7Q Gd5 O8Q 66.9(5) . . ?
O7Q Gd5 O5 120.4(5) . . ?
O7Q Gd5 O4 74.5(5) . . ?
O7Q Gd5 O26 80.4(5) . . ?
O7Q Gd5 O7W 109.0(7) . . ?
O7Q Gd5 N8 141.2(6) . . ?
O7Q Gd5 N9 146.4(6) . . ?
O5 Gd5 Gd7 42.5(4) . . ?
O5 Gd5 Gd4 96.6(4) . . ?
O5 Gd5 Gd6 97.8(4) . . ?
O5 Gd5 N8 69.9(6) . . ?
O4 Gd5 Gd7 124.6(4) . . ?
O4 Gd5 Gd4 69.9(4) . . ?
O4 Gd5 Gd6 108.0(4) . . ?
O4 Gd5 O5 133.4(6) . . ?
O4 Gd5 O7W 64.5(6) . . ?
O4 Gd5 N8 73.8(7) . . ?
O4 Gd5 N9 130.3(6) . . ?
O26 Gd5 Gd7 109.9(4) . . ?
O26 Gd5 Gd4 115.5(4) . . ?
O26 Gd5 Gd6 65.4(4) . . ?
O26 Gd5 O5Q 139.4(5) . . ?
O26 Gd5 O5 114.4(6) . . ?
O26 Gd5 O4 111.5(6) . . ?
O26 Gd5 O7W 65.9(7) . . ?
O26 Gd5 N8 132.4(6) . . ?
O26 Gd5 N9 69.6(7) . . ?
O7W Gd5 Gd7 170.4(5) . . ?
O7W Gd5 Gd4 129.7(5) . . ?
O7W Gd5 Gd6 122.1(6) . . ?
O7W Gd5 O5 130.1(7) . . ?
O7W Gd5 N8 76.2(8) . . ?
N8 Gd5 Gd7 102.7(5) . . ?
N8 Gd5 Gd4 110.7(5) . . ?
N8 Gd5 Gd6 161.0(5) . . ?
N9 Gd5 Gd7 97.8(4) . . ?
N9 Gd5 Gd4 157.6(4) . . ?
N9 Gd5 Gd6 115.8(5) . . ?
N9 Gd5 O5 62.9(6) . . ?
N9 Gd5 O7W 72.7(7) . . ?
N9 Gd5 N8 72.4(7) . . ?
Gd2 Gd4 Gd7 145.73(4) . . ?
Gd6 Gd4 Gd2 145.32(4) . . ?
Gd6 Gd4 Gd7 62.00(3) . . ?
I1 Gd4 Gd2 109.16(13) . . ?
I1 Gd4 Gd7 52.62(13) . . ?
I1 Gd4 Gd6 105.50(13) . . ?
O2Q Gd4 Gd2 83.2(3) . . ?
O2Q Gd4 Gd7 109.2(3) . . ?
O2Q Gd4 Gd6 109.4(3) . . ?
O2Q Gd4 I1 67.8(4) . . ?
O2Q Gd4 O6Q 89.0(5) . . ?
O2Q Gd4 O5Q 135.6(5) . . ?
O2Q Gd4 O7Q 144.0(5) . . ?
O2Q Gd4 O3 125.5(5) . . ?
O2Q Gd4 O19 78.2(5) . . ?
O2Q Gd4 O1Q 72.1(5) . . ?
O2Q Gd4 O4Q 71.0(5) . . ?
O6Q Gd4 Gd2 172.1(3) . . ?
O6Q Gd4 Gd7 36.9(3) . . ?
O6Q Gd4 Gd6 39.7(3) . . ?
O6Q Gd4 I1 66.2(3) . . ?
O6Q Gd4 O7Q 73.8(4) . . ?
O6Q Gd4 O3 145.4(5) . . ?
O6Q Gd4 O19 64.1(5) . . ?
O5Q Gd4 Gd2 112.6(3) . . ?
O5Q Gd4 Gd7 37.0(3) . . ?
O5Q Gd4 Gd6 81.4(3) . . ?
O5Q Gd4 I1 67.8(3) . . ?
O5Q Gd4 O6Q 72.2(5) . . ?
O5Q Gd4 O7Q 69.3(5) . . ?
O5Q Gd4 O3 80.0(5) . . ?
O5Q Gd4 O19 123.8(5) . . ?
O5Q Gd4 O1Q 92.6(5) . . ?
O5Q Gd4 O4Q 145.7(5) . . ?
O7Q Gd4 Gd2 113.5(3) . . ?
O7Q Gd4 Gd7 75.5(3) . . ?
O7Q Gd4 Gd6 39.7(3) . . ?
O7Q Gd4 I1 128.1(4) . . ?
O7Q Gd4 O3 77.5(5) . . ?
O7Q Gd4 O19 65.9(5) . . ?
O3 Gd4 Gd2 42.3(3) . . ?
O3 Gd4 Gd7 116.8(4) . . ?
O3 Gd4 Gd6 117.0(3) . . ?
O3 Gd4 I1 121.2(4) . . ?
O3 Gd4 O19 119.9(6) . . ?
O19 Gd4 Gd2 115.4(4) . . ?
O19 Gd4 Gd7 98.6(3) . . ?
O19 Gd4 Gd6 42.3(3) . . ?
O19 Gd4 I1 118.9(4) . . ?
O1Q Gd4 Gd2 41.3(4) . . ?
O1Q Gd4 Gd7 110.7(4) . . ?
O1Q Gd4 Gd6 172.7(4) . . ?
O1Q Gd4 I1 68.2(4) . . ?
O1Q Gd4 O6Q 134.3(5) . . ?
O1Q Gd4 O7Q 141.4(5) . . ?
O1Q Gd4 O3 65.6(5) . . ?
O1Q Gd4 O19 143.5(5) . . ?
O4Q Gd4 Gd2 39.0(4) . . ?
O4Q Gd4 Gd7 175.0(4) . . ?
O4Q Gd4 Gd6 113.1(4) . . ?
O4Q Gd4 I1 130.5(4) . . ?
O4Q Gd4 O6Q 138.8(5) . . ?
O4Q Gd4 O7Q 101.4(5) . . ?
O4Q Gd4 O3 65.7(6) . . ?
O4Q Gd4 O19 76.5(5) . . ?
O4Q Gd4 O1Q 74.1(5) . . ?
Gd7 Gd6 Gd5 57.20(3) . . ?
Gd4 Gd6 Gd7 61.44(3) . . ?
Gd4 Gd6 Gd5 62.65(3) . . ?
O6Q Gd6 Gd7 35.9(3) . . ?
O6Q Gd6 Gd5 78.5(3) . . ?
O6Q Gd6 Gd4 41.2(3) . . ?
O6Q Gd6 O8Q 70.5(4) . . ?
O6Q Gd6 O19 66.2(5) . . ?
O6Q Gd6 O18 93.5(5) . . ?
O6Q Gd6 N21 131.0(5) . . ?
O6Q Gd6 N20 93.3(7) . . ?
O8Q Gd6 Gd7 35.9(3) . . ?
O8Q Gd6 Gd5 35.2(3) . . ?
O8Q Gd6 Gd4 79.9(3) . . ?
O8Q Gd6 O19 123.5(5) . . ?
O8Q Gd6 O18 74.9(5) . . ?
O8Q Gd6 N21 140.5(7) . . ?
O8Q Gd6 N20 145.0(7) . . ?
O7Q Gd6 Gd7 76.0(3) . . ?
O7Q Gd6 Gd5 34.6(3) . . ?
O7Q Gd6 Gd4 41.7(3) . . ?
O7Q Gd6 O6Q 77.1(5) . . ?
O7Q Gd6 O8Q 68.1(5) . . ?
O7Q Gd6 O19 68.4(5) . . ?
O7Q Gd6 O18 142.9(5) . . ?
O7Q Gd6 N21 83.9(6) . . ?
O7Q Gd6 N20 140.0(6) . . ?
O25 Gd6 Gd7 113.3(4) . . ?
O25 Gd6 Gd5 73.0(4) . . ?
O25 Gd6 Gd4 129.1(4) . . ?
O25 Gd6 O6Q 148.0(6) . . ?
O25 Gd6 O8Q 77.8(5) . . ?
O25 Gd6 O7Q 87.4(5) . . ?
O25 Gd6 O19 133.2(6) . . ?
O25 Gd6 O18 82.1(5) . . ?
O25 Gd6 N21 73.5(7) . . ?
O25 Gd6 N20 115.9(8) . . ?
O19 Gd6 Gd7 99.3(4) . . ?
O19 Gd6 Gd5 100.7(4) . . ?
O19 Gd6 Gd4 43.7(4) . . ?
O19 Gd6 N21 64.9(6) . . ?
O19 Gd6 N20 72.2(6) . . ?
O18 Gd6 Gd7 75.8(4) . . ?
O18 Gd6 Gd5 108.6(4) . . ?
O18 Gd6 Gd4 133.8(4) . . ?
O18 Gd6 O19 140.1(6) . . ?
O18 Gd6 N21 126.0(6) . . ?
O18 Gd6 N20 75.4(7) . . ?
N21 Gd6 Gd7 158.2(5) . . ?
N21 Gd6 Gd5 108.9(6) . . ?
N21 Gd6 Gd4 97.8(4) . . ?
N21 Gd6 N20 73.5(9) . . ?
N20 Gd6 Gd7 117.6(7) . . ?
N20 Gd6 Gd5 170.9(6) . . ?
N20 Gd6 Gd4 108.6(5) . . ?
Gd7 Gd9 Gd8 60.15(3) . . ?
Gd7 Gd9 Gd10 59.85(3) . . ?
Gd8 Gd9 Gd10 54.91(3) . . ?
O11Q Gd9 Gd7 38.6(3) . . ?
O11Q Gd9 Gd8 34.9(3) . . ?
O11Q Gd9 Gd10 73.4(3) . . ?
O11Q Gd9 O17 65.7(5) . . ?
O11Q Gd9 O10Q 72.1(5) . . ?
O11Q Gd9 O16 140.3(5) . . ?
O11Q Gd9 O23 70.8(5) . . ?
O11Q Gd9 O6W 136.0(6) . . ?
O11Q Gd9 N23 136.0(6) . . ?
O11Q Gd9 N24 89.4(6) . . ?
O17 Gd9 Gd7 42.9(4) . . ?
O17 Gd9 Gd8 98.3(4) . . ?
O17 Gd9 Gd10 97.0(4) . . ?
O10Q Gd9 Gd7 39.3(3) . . ?
O10Q Gd9 Gd8 74.1(3) . . ?
O10Q Gd9 Gd10 34.5(3) . . ?
O10Q Gd9 O17 64.7(5) . . ?
O10Q Gd9 O16 85.6(5) . . ?
O10Q Gd9 O23 139.1(5) . . ?
O10Q Gd9 O6W 148.3(6) . . ?
O10Q Gd9 N23 87.6(6) . . ?
O10Q Gd9 N24 127.8(6) . . ?
O16 Gd9 Gd7 124.5(4) . . ?
O16 Gd9 Gd8 108.1(4) . . ?
O16 Gd9 Gd10 69.8(4) . . ?
O16 Gd9 O17 132.9(5) . . ?
O16 Gd9 O23 113.4(6) . . ?
O16 Gd9 O6W 63.1(6) . . ?
O16 Gd9 N23 72.8(6) . . ?
O16 Gd9 N24 129.7(6) . . ?
O12Q Gd9 Gd7 78.7(4) . . ?
O12Q Gd9 Gd8 34.3(4) . . ?
O12Q Gd9 Gd10 36.2(4) . . ?
O12Q Gd9 O11Q 67.7(5) . . ?
O12Q Gd9 O17 121.7(5) . . ?
O12Q Gd9 O10Q 69.0(5) . . ?
O12Q Gd9 O16 73.9(6) . . ?
O12Q Gd9 O23 81.5(6) . . ?
O12Q Gd9 O6W 104.6(7) . . ?
O12Q Gd9 N23 140.4(6) . . ?
O12Q Gd9 N24 146.9(6) . . ?
O23 Gd9 Gd7 108.9(4) . . ?
O23 Gd9 Gd8 65.7(4) . . ?
O23 Gd9 Gd10 116.3(4) . . ?
O23 Gd9 O17 112.9(6) . . ?
O23 Gd9 O6W 65.2(6) . . ?
O23 Gd9 N23 131.8(6) . . ?
O23 Gd9 N24 68.1(7) . . ?
O6W Gd9 Gd7 172.4(5) . . ?
O6W Gd9 Gd8 118.9(6) . . ?
O6W Gd9 Gd10 126.6(6) . . ?
O6W Gd9 O17 133.4(7) . . ?
O6W Gd9 N23 78.5(7) . . ?
O6W Gd9 N24 75.0(7) . . ?
N23 Gd9 Gd7 103.5(5) . . ?
N23 Gd9 Gd8 161.4(5) . . ?
N23 Gd9 Gd10 110.6(5) . . ?
N23 Gd9 O17 70.4(6) . . ?
N24 Gd9 Gd7 98.5(4) . . ?
N24 Gd9 Gd8 116.2(5) . . ?
N24 Gd9 Gd10 158.3(4) . . ?
N24 Gd9 O17 63.2(6) . . ?
N24 Gd9 N23 72.7(7) . . ?
Gd7 Gd8 Gd9 57.16(3) . . ?
Gd10 Gd8 Gd7 61.62(3) . . ?
Gd10 Gd8 Gd9 62.83(3) . . ?
O11Q Gd8 Gd7 36.0(3) . . ?
O11Q Gd8 Gd9 35.5(3) . . ?
O11Q Gd8 Gd10 80.4(3) . . ?
O11Q Gd8 O6 73.6(6) . . ?
O11Q Gd8 O7 124.2(5) . . ?
O11Q Gd8 N11 144.2(7) . . ?
O11Q Gd8 N12 141.6(7) . . ?
O9Q Gd8 Gd7 35.8(3) . . ?
O9Q Gd8 Gd9 78.4(3) . . ?
O9Q Gd8 Gd10 41.3(3) . . ?
O9Q Gd8 O11Q 70.5(5) . . ?
O9Q Gd8 O6 93.0(5) . . ?
O9Q Gd8 O7 66.8(5) . . ?
O9Q Gd8 O12Q 77.4(5) . . ?
O9Q Gd8 N11 92.7(7) . . ?
O9Q Gd8 N12 131.4(7) . . ?
O6 Gd8 Gd7 75.0(4) . . ?
O6 Gd8 Gd9 107.7(5) . . ?
O6 Gd8 Gd10 133.4(4) . . ?
O6 Gd8 O7 140.9(6) . . ?
O6 Gd8 N11 76.1(7) . . ?
O6 Gd8 N12 125.8(7) . . ?
O24 Gd8 Gd7 112.7(5) . . ?
O24 Gd8 Gd9 72.8(4) . . ?
O24 Gd8 Gd10 129.3(4) . . ?
O24 Gd8 O11Q 77.1(6) . . ?
O24 Gd8 O9Q 147.3(6) . . ?
O24 Gd8 O6 81.5(6) . . ?
O24 Gd8 O7 133.4(6) . . ?
O24 Gd8 O12Q 87.3(6) . . ?
O24 Gd8 N11 116.7(8) . . ?
O24 Gd8 N12 74.4(8) . . ?
O7 Gd8 Gd7 99.8(4) . . ?
O7 Gd8 Gd9 100.8(4) . . ?
O7 Gd8 Gd10 43.8(4) . . ?
O7 Gd8 N11 72.0(6) . . ?
O7 Gd8 N12 64.6(7) . . ?
O12Q Gd8 Gd7 76.5(3) . . ?
O12Q Gd8 Gd9 34.9(4) . . ?
O12Q Gd8 Gd10 42.1(4) . . ?
O12Q Gd8 O11Q 68.8(5) . . ?
O12Q Gd8 O6 142.3(6) . . ?
O12Q Gd8 O7 68.3(6) . . ?
O12Q Gd8 N11 139.8(7) . . ?
O12Q Gd8 N12 84.5(7) . . ?
N11 Gd8 Gd7 116.9(6) . . ?
N11 Gd8 Gd9 170.4(6) . . ?
N11 Gd8 Gd10 108.0(6) . . ?
N11 Gd8 N12 73.0(9) . . ?
N12 Gd8 Gd7 159.2(6) . . ?
N12 Gd8 Gd9 110.1(6) . . ?
N12 Gd8 Gd10 98.4(6) . . ?
Gd12 Gd10 Gd7 145.61(5) . . ?
Gd8 Gd10 Gd12 145.73(4) . . ?
Gd8 Gd10 Gd7 61.80(3) . . ?
I1 Gd10 Gd12 108.84(13) . . ?
I1 Gd10 Gd7 52.55(13) . . ?
I1 Gd10 Gd8 105.43(12) . . ?
O9Q Gd10 Gd12 172.0(3) . . ?
O9Q Gd10 Gd7 36.5(3) . . ?
O9Q Gd10 Gd8 39.8(3) . . ?
O9Q Gd10 I1 66.1(3) . . ?
O9Q Gd10 O15 144.9(5) . . ?
O9Q Gd10 O7 65.3(5) . . ?
O9Q Gd10 O12Q 74.4(5) . . ?
O10Q Gd10 Gd12 112.9(3) . . ?
O10Q Gd10 Gd7 36.9(3) . . ?
O10Q Gd10 Gd8 80.7(4) . . ?
O10Q Gd10 I1 68.0(3) . . ?
O10Q Gd10 O9Q 71.5(5) . . ?
O10Q Gd10 O15 79.6(5) . . ?
O10Q Gd10 O7 123.9(5) . . ?
O10Q Gd10 O12Q 68.8(5) . . ?
O10Q Gd10 O14Q 93.4(5) . . ?
O10Q Gd10 O15Q 146.5(6) . . ?
O13Q Gd10 Gd12 82.5(3) . . ?
O13Q Gd10 Gd7 110.0(3) . . ?
O13Q Gd10 Gd8 109.6(4) . . ?
O13Q Gd10 I1 68.8(4) . . ?
O13Q Gd10 O9Q 89.8(5) . . ?
O13Q Gd10 O10Q 136.8(5) . . ?
O13Q Gd10 O15 125.3(5) . . ?
O13Q Gd10 O7 77.6(5) . . ?
O13Q Gd10 O12Q 144.1(5) . . ?
O13Q Gd10 O14Q 71.8(6) . . ?
O13Q Gd10 O15Q 70.0(6) . . ?
O15 Gd10 Gd12 42.8(4) . . ?
O15 Gd10 Gd7 116.3(4) . . ?
O15 Gd10 Gd8 116.9(4) . . ?
O15 Gd10 I1 120.7(4) . . ?
O15 Gd10 O7 119.6(5) . . ?
O15 Gd10 O12Q 76.8(5) . . ?
O7 Gd10 Gd12 114.7(4) . . ?
O7 Gd10 Gd7 99.5(4) . . ?
O7 Gd10 Gd8 43.2(3) . . ?
O7 Gd10 I1 119.7(4) . . ?
O12Q Gd10 Gd12 113.2(4) . . ?
O12Q Gd10 Gd7 75.8(4) . . ?
O12Q Gd10 Gd8 40.3(4) . . ?
O12Q Gd10 I1 128.3(4) . . ?
O12Q Gd10 O7 66.5(5) . . ?
O14Q Gd10 Gd12 40.9(4) . . ?
O14Q Gd10 Gd7 110.9(4) . . ?
O14Q Gd10 Gd8 172.7(4) . . ?
O14Q Gd10 I1 68.1(4) . . ?
O14Q Gd10 O9Q 134.1(5) . . ?
O14Q Gd10 O15 65.8(5) . . ?
O14Q Gd10 O7 142.5(5) . . ?
O14Q Gd10 O12Q 141.1(5) . . ?
O14Q Gd10 O15Q 75.0(6) . . ?
O15Q Gd10 Gd12 40.2(4) . . ?
O15Q Gd10 Gd7 173.9(4) . . ?
O15Q Gd10 Gd8 112.3(4) . . ?
O15Q Gd10 I1 131.2(5) . . ?
O15Q Gd10 O9Q 138.2(5) . . ?
O15Q Gd10 O15 66.9(6) . . ?
O15Q Gd10 O7 74.6(5) . . ?
O15Q Gd10 O12Q 100.5(6) . . ?
Gd3 Gd1 Gd4 62.16(3) . . ?
Gd14 Gd1 Gd3 146.00(5) . . ?
Gd14 Gd1 Gd4 144.14(5) . . ?
I1 Gd1 Gd3 106.74(12) . . ?
I1 Gd1 Gd14 107.25(13) . . ?
I1 Gd1 Gd4 53.98(12) . . ?
O2Q Gd1 Gd3 40.4(3) . . ?
O2Q Gd1 Gd14 172.3(3) . . ?
O2Q Gd1 Gd4 36.3(3) . . ?
O2Q Gd1 I1 66.6(3) . . ?
O2Q Gd1 O11 65.7(5) . . ?
O2Q Gd1 O1 144.1(5) . . ?
O3Q Gd1 Gd3 39.3(4) . . ?
O3Q Gd1 Gd14 113.7(4) . . ?
O3Q Gd1 Gd4 75.5(4) . . ?
O3Q Gd1 I1 129.5(4) . . ?
O3Q Gd1 O2Q 74.0(5) . . ?
O3Q Gd1 O11 66.8(6) . . ?
O3Q Gd1 O17Q 141.6(6) . . ?
O3Q Gd1 O1 76.3(6) . . ?
O3Q Gd1 O20Q 102.2(6) . . ?
O18Q Gd1 Gd3 111.2(4) . . ?
O18Q Gd1 Gd14 83.1(4) . . ?
O18Q Gd1 Gd4 109.1(3) . . ?
O18Q Gd1 I1 65.4(4) . . ?
O18Q Gd1 O2Q 90.0(5) . . ?
O18Q Gd1 O3Q 145.7(6) . . ?
O18Q Gd1 O11 79.0(6) . . ?
O18Q Gd1 O17Q 70.5(6) . . ?
O18Q Gd1 O1 125.8(5) . . ?
O18Q Gd1 O20Q 70.6(6) . . ?
O11 Gd1 Gd3 43.7(4) . . ?
O11 Gd1 Gd14 115.8(4) . . ?
O11 Gd1 Gd4 99.8(4) . . ?
O11 Gd1 I1 119.2(4) . . ?
O11 Gd1 O1 119.1(6) . . ?
O17Q Gd1 Gd3 172.0(4) . . ?
O17Q Gd1 Gd14 41.0(4) . . ?
O17Q Gd1 Gd4 109.9(4) . . ?
O17Q Gd1 I1 66.5(4) . . ?
O17Q Gd1 O2Q 133.1(5) . . ?
O17Q Gd1 O11 142.7(6) . . ?
O17Q Gd1 O1 67.1(6) . . ?
O1Q Gd1 Gd3 82.3(4) . . ?
O1Q Gd1 Gd14 110.8(4) . . ?
O1Q Gd1 Gd4 37.0(4) . . ?
O1Q Gd1 I1 68.1(4) . . ?
O1Q Gd1 O2Q 71.9(5) . . ?
O1Q Gd1 O3Q 70.5(6) . . ?
O1Q Gd1 O18Q 133.5(5) . . ?
O1Q Gd1 O11 125.9(6) . . ?
O1Q Gd1 O17Q 91.1(5) . . ?
O1Q Gd1 O1 79.6(6) . . ?
O1Q Gd1 O20Q 146.2(6) . . ?
O1 Gd1 Gd3 115.5(4) . . ?
O1 Gd1 Gd14 42.7(4) . . ?
O1 Gd1 Gd4 116.0(4) . . ?
O1 Gd1 I1 121.8(5) . . ?
O20Q Gd1 Gd3 113.6(4) . . ?
O20Q Gd1 Gd14 40.3(4) . . ?
O20Q Gd1 Gd4 175.5(4) . . ?
O20Q Gd1 I1 128.3(5) . . ?
O20Q Gd1 O2Q 139.6(5) . . ?
O20Q Gd1 O11 75.7(6) . . ?
O20Q Gd1 O17Q 74.3(6) . . ?
O20Q Gd1 O1 66.7(6) . . ?
Gd15 Gd13 Gd11 147.39(5) . . ?
Gd15 Gd13 Gd10 142.29(5) . . ?
Gd11 Gd13 Gd10 62.46(4) . . ?
I1 Gd13 Gd15 105.41(13) . . ?
I1 Gd13 Gd11 107.18(13) . . ?
I1 Gd13 Gd10 53.81(12) . . ?
O13Q Gd13 Gd15 172.0(3) . . ?
O13Q Gd13 Gd11 40.2(3) . . ?
O13Q Gd13 Gd10 36.1(4) . . ?
O13Q Gd13 I1 67.2(3) . . ?
O13Q Gd13 O13 143.1(6) . . ?
O13Q Gd13 O9 66.7(5) . . ?
O13Q Gd13 O19Q 142.1(6) . . ?
O16Q Gd13 Gd15 113.7(4) . . ?
O16Q Gd13 Gd11 39.9(4) . . ?
O16Q Gd13 Gd10 76.4(5) . . ?
O16Q Gd13 I1 130.1(5) . . ?
O16Q Gd13 O13Q 74.2(5) . . ?
O16Q Gd13 O13 76.2(6) . . ?
O16Q Gd13 O18Q 141.1(6) . . ?
O16Q Gd13 O17Q 146.2(6) . . ?
O16Q Gd13 O9 66.2(7) . . ?
O16Q Gd13 O19Q 101.7(6) . . ?
O13 Gd13 Gd15 42.8(4) . . ?
O13 Gd13 Gd11 116.0(4) . . ?
O13 Gd13 Gd10 114.8(5) . . ?
O13 Gd13 I1 119.7(5) . . ?
O18Q Gd13 Gd15 40.9(3) . . ?
O18Q Gd13 Gd11 170.5(3) . . ?
O18Q Gd13 Gd10 108.0(3) . . ?
O18Q Gd13 I1 64.8(3) . . ?
O18Q Gd13 O13Q 132.0(4) . . ?
O18Q Gd13 O13 66.8(6) . . ?
O18Q Gd13 O9 144.2(6) . . ?
O18Q Gd13 O19Q 74.4(5) . . ?
O17Q Gd13 Gd15 82.0(4) . . ?
O17Q Gd13 Gd11 112.0(4) . . ?
O17Q Gd13 Gd10 110.1(4) . . ?
O17Q Gd13 I1 66.6(4) . . ?
O17Q Gd13 O13Q 91.8(5) . . ?
O17Q Gd13 O13 124.9(6) . . ?
O17Q Gd13 O18Q 70.3(6) . . ?
O17Q Gd13 O9 80.0(6) . . ?
O17Q Gd13 O19Q 70.5(6) . . ?
O9 Gd13 Gd15 116.9(4) . . ?
O9 Gd13 Gd11 43.6(5) . . ?
O9 Gd13 Gd10 100.6(4) . . ?
O9 Gd13 I1 120.9(4) . . ?
O9 Gd13 O13 119.5(6) . . ?
O9 Gd13 O19Q 77.1(6) . . ?
O14Q Gd13 Gd15 109.2(4) . . ?
O14Q Gd13 Gd11 82.4(4) . . ?
O14Q Gd13 Gd10 37.1(4) . . ?
O14Q Gd13 I1 67.8(4) . . ?
O14Q Gd13 O13Q 71.6(5) . . ?
O14Q Gd13 O16Q 70.8(6) . . ?
O14Q Gd13 O13 78.1(6) . . ?
O14Q Gd13 O18Q 89.5(6) . . ?
O14Q Gd13 O17Q 134.4(5) . . ?
O14Q Gd13 O9 126.1(6) . . ?
O14Q Gd13 O19Q 143.9(6) . . ?
O19Q Gd13 Gd15 39.9(4) . . ?
O19Q Gd13 Gd11 115.1(4) . . ?
O19Q Gd13 Gd10 177.5(4) . . ?
O19Q Gd13 I1 128.1(5) . . ?
O19Q Gd13 O13 65.9(7) . . ?
Gd7 I1 Gd4 72.49(14) . . ?
Gd7 I1 Gd10 72.70(15) . . ?
Gd7 I1 Gd1 143.8(2) . . ?
Gd7 I1 Gd13 143.9(2) . . ?
Gd4 I1 Gd1 71.29(14) . . ?
Gd4 I1 Gd13 143.6(2) . . ?
Gd10 I1 Gd4 145.2(2) . . ?
Gd10 I1 Gd1 143.5(2) . . ?
Gd10 I1 Gd13 71.21(13) . . ?
Gd1 I1 Gd13 72.32(15) . . ?
Gd7 O11Q Gd9 101.8(5) . . ?
Gd7 O11Q Gd8 107.6(5) . . ?
Gd7 O11Q H11Q 112.4 . . ?
Gd9 O11Q H11Q 112.4 . . ?
Gd8 O11Q Gd9 109.6(5) . . ?
Gd8 O11Q H11Q 112.4 . . ?
Gd3 O2Q H2Q 113.9 . . ?
Gd4 O2Q Gd3 108.5(5) . . ?
Gd4 O2Q Gd1 106.2(5) . . ?
Gd4 O2Q H2Q 113.9 . . ?
Gd1 O2Q Gd3 99.2(5) . . ?
Gd1 O2Q H2Q 113.9 . . ?
Gd7 O6Q Gd4 105.4(5) . . ?
Gd7 O6Q H6Q 114.1 . . ?
Gd4 O6Q H6Q 114.1 . . ?
Gd6 O6Q Gd7 108.7(5) . . ?
Gd6 O6Q Gd4 99.1(5) . . ?
Gd6 O6Q H6Q 114.1 . . ?
Gd7 O5Q Gd5 100.5(5) . . ?
Gd7 O5Q H5Q 113.3 . . ?
Gd5 O5Q H5Q 113.3 . . ?
Gd4 O5Q Gd7 106.1(5) . . ?
Gd4 O5Q Gd5 109.4(5) . . ?
Gd4 O5Q H5Q 113.3 . . ?
Gd7 O17 Gd9 93.6(5) . . ?
C43 O17 Gd7 138.4(13) . . ?
C43 O17 Gd9 123.1(14) . . ?
Gd7 O8Q Gd5 102.4(5) . . ?
Gd7 O8Q Gd6 107.6(5) . . ?
Gd7 O8Q H8Q 112.2 . . ?
Gd5 O8Q H8Q 112.2 . . ?
Gd6 O8Q Gd5 109.8(5) . . ?
Gd6 O8Q H8Q 112.2 . . ?
Gd7 O9Q Gd10 106.0(5) . . ?
Gd7 O9Q H9Q 114.0 . . ?
Gd8 O9Q Gd7 108.7(6) . . ?
Gd8 O9Q Gd10 98.9(5) . . ?
Gd8 O9Q H9Q 114.0 . . ?
Gd10 O9Q H9Q 114.0 . . ?
Gd5 O7Q Gd4 108.7(5) . . ?
Gd5 O7Q H7Q 112.3 . . ?
Gd4 O7Q H7Q 112.3 . . ?
Gd6 O7Q Gd5 111.8(5) . . ?
Gd6 O7Q Gd4 98.6(5) . . ?
Gd6 O7Q H7Q 112.3 . . ?
Gd7 O5 Gd5 94.0(5) . . ?
C13 O5 Gd7 137.5(14) . . ?
C13 O5 Gd5 123.3(14) . . ?
Gd7 O10Q Gd9 100.9(5) . . ?
Gd7 O10Q H10Q 112.8 . . ?
Gd9 O10Q H10Q 112.8 . . ?
Gd10 O10Q Gd7 106.4(6) . . ?
Gd10 O10Q Gd9 110.3(5) . . ?
Gd10 O10Q H10Q 112.8 . . ?
C73 O25 Gd6 132.2(17) . . ?
Gd11 O13Q Gd13 99.4(5) . . ?
Gd11 O13Q H13Q 113.4 . . ?
Gd10 O13Q Gd11 109.9(6) . . ?
Gd10 O13Q Gd13 106.5(6) . . ?
Gd10 O13Q H13Q 113.4 . . ?
Gd13 O13Q H13Q 113.4 . . ?
C13 O6 Gd8 128.9(14) . . ?
Gd10 O15 Gd12 96.4(6) . . ?
C49 O15 Gd12 124.2(14) . . ?
C49 O15 Gd10 134.7(14) . . ?
Gd4 O3 Gd2 96.5(5) . . ?
C7 O3 Gd2 125.4(15) . . ?
C7 O3 Gd4 134.2(15) . . ?
Gd3 O3Q Gd2 109.9(7) . . ?
Gd3 O3Q H3Q 112.1 . . ?
Gd2 O3Q H3Q 112.1 . . ?
Gd1 O3Q Gd3 101.5(6) . . ?
Gd1 O3Q Gd2 108.8(6) . . ?
Gd1 O3Q H3Q 112.1 . . ?
C7 O4 Gd5 135.1(16) . . ?
C67 O24 Gd8 134.3(18) . . ?
Gd12 O16Q H16Q 112.4 . . ?
Gd11 O16Q Gd12 109.0(7) . . ?
Gd11 O16Q H16Q 112.4 . . ?
Gd13 O16Q Gd12 108.8(8) . . ?
Gd13 O16Q Gd11 101.2(6) . . ?
Gd13 O16Q H16Q 112.4 . . ?
Gd15 O13 Gd13 94.1(6) . . ?
C55 O13 Gd15 125.5(17) . . ?
C55 O13 Gd13 134.8(19) . . ?
Gd15 O18Q Gd13 97.8(5) . . ?
Gd15 O18Q H18Q 113.9 . . ?
Gd1 O18Q Gd15 107.5(6) . . ?
Gd1 O18Q Gd13 108.5(7) . . ?
Gd1 O18Q H18Q 113.9 . . ?
Gd13 O18Q H18Q 113.9 . . ?
Gd6 O19 Gd4 94.0(5) . . ?
C37 O19 Gd4 136.2(15) . . ?
C37 O19 Gd6 122.7(13) . . ?
C43 O18 Gd6 128.5(14) . . ?
Gd1 O11 Gd3 95.5(6) . . ?
C31 O11 Gd3 120.0(19) . . ?
C31 O11 Gd1 141.1(18) . . ?
Gd14 O17Q H17Q 113.3 . . ?
Gd1 O17Q Gd14 98.5(6) . . ?
Gd1 O17Q H17Q 113.3 . . ?
Gd13 O17Q Gd14 108.4(6) . . ?
Gd13 O17Q Gd1 108.9(7) . . ?
Gd13 O17Q H17Q 113.3 . . ?
C49 O16 Gd9 134.0(16) . . ?
Gd2 O1Q H1Q 113.6 . . ?
Gd4 O1Q Gd2 98.3(5) . . ?
Gd4 O1Q H1Q 113.6 . . ?
Gd1 O1Q Gd2 109.5(6) . . ?
Gd1 O1Q Gd4 107.0(6) . . ?
Gd1 O1Q H1Q 113.6 . . ?
Gd8 O7 Gd10 93.0(5) . . ?
C19 O7 Gd8 121.7(16) . . ?
C19 O7 Gd10 139.3(16) . . ?
Gd9 O12Q Gd10 108.6(5) . . ?
Gd9 O12Q H12Q 112.9 . . ?
Gd8 O12Q Gd9 110.8(7) . . ?
Gd8 O12Q Gd10 97.6(6) . . ?
Gd8 O12Q H12Q 112.9 . . ?
Gd10 O12Q H12Q 112.9 . . ?
Gd1 O1 Gd14 95.9(6) . . ?
C1 O1 Gd14 125.1(17) . . ?
C1 O1 Gd1 136.8(19) . . ?
C79 O27 Gd3 134(2) . . ?
Gd13 O9 Gd11 95.4(7) . . ?
C25 O9 Gd11 126.5(18) . . ?
C25 O9 Gd13 135.4(19) . . ?
C1 O2 Gd2 136.0(16) . . ?
Gd12 O14Q H14Q 113.5 . . ?
Gd10 O14Q Gd12 98.6(6) . . ?
Gd10 O14Q H14Q 113.5 . . ?
Gd13 O14Q Gd12 109.6(6) . . ?
Gd13 O14Q Gd10 107.0(7) . . ?
Gd13 O14Q H14Q 113.5 . . ?
Gd12 O15Q Gd10 99.4(6) . . ?
Gd12 O15Q H15Q 112.6 . . ?
Gd11 O15Q Gd12 110.7(7) . . ?
Gd11 O15Q Gd10 108.1(6) . . ?
Gd11 O15Q H15Q 112.6 . . ?
Gd10 O15Q H15Q 112.6 . . ?
Gd3 O4Q H4Q 111.8 . . ?
Gd2 O4Q Gd3 111.7(6) . . ?
Gd2 O4Q Gd4 101.3(6) . . ?
Gd2 O4Q H4Q 111.8 . . ?
Gd4 O4Q Gd3 107.8(6) . . ?
Gd4 O4Q H4Q 111.8 . . ?
C31 O12 Gd15 132.5(19) . . ?
C67 O23 Gd9 138.2(15) . . ?
Gd15 O20Q Gd14 112.6(7) . . ?
Gd15 O20Q Gd1 107.5(7) . . ?
Gd15 O20Q H20Q 112.1 . . ?
Gd14 O20Q H20Q 112.1 . . ?
Gd1 O20Q Gd14 99.5(7) . . ?
Gd1 O20Q H20Q 112.1 . . ?
C61 O22 Gd11 133(2) . . ?
C37 O20 Gd3 129.3(16) . . ?
C73 O26 Gd5 139.4(17) . . ?
Gd12 O4W H4WA 111.7 . . ?
Gd12 O4W H4WB 111.3 . . ?
H4WA O4W H4WB 102.4 . . ?
Gd15 O19Q Gd14 112.7(8) . . ?
Gd15 O19Q Gd13 98.7(7) . . ?
Gd15 O19Q H19Q 112.5 . . ?
Gd14 O19Q Gd13 107.2(7) . . ?
Gd14 O19Q H19Q 112.5 . . ?
Gd13 O19Q H19Q 112.5 . . ?
Gd5 O7W H7WA 103.2 . . ?
Gd5 O7W H7WB 103.1 . . ?
H7WA O7W H7WB 104.6 . . ?
C79 O28 Gd2 134(2) . . ?
C19 O8 Gd11 130.2(16) . . ?
C55 O14 Gd12 135.7(18) . . ?
C25 O10 Gd14 134(2) . . ?
Gd2 O8W H8WA 111.7 . . ?
Gd2 O8W H8WB 112.6 . . ?
H8WA O8W H8WB 101.7 . . ?
Gd9 O6W H6WA 111.1 . . ?
Gd9 O6W H6WB 110.6 . . ?
H6WA O6W H6WB 103.1 . . ?
C61 O21 Gd12 135(2) . . ?
C22 N11 Gd8 130.5(19) . . ?
C24 N11 Gd8 119.4(17) . . ?
C24 N11 C22 109(3) . . ?
Gd6 N21 H21A 109.0 . . ?
Gd6 N21 H21B 109.0 . . ?
H21A N21 H21B 107.8 . . ?
C38 N21 Gd6 113.0(15) . . ?
C38 N21 H21A 109.0 . . ?
C38 N21 H21B 109.0 . . ?
C30 N13 H13 124.3 . . ?
C30 N13 C29 111(4) . . ?
C29 N13 H13 124.3 . . ?
C41 N20 Gd6 131(2) . . ?
C42 N20 Gd6 120(2) . . ?
C42 N20 C41 108(3) . . ?
C23 N10 H10 124.8 . . ?
C23 N10 C24 110(3) . . ?
C24 N10 H10 124.8 . . ?
Gd14 N3 H3A 108.7 . . ?
Gd14 N3 H3B 108.7 . . ?
H3A N3 H3B 107.6 . . ?
C2 N3 Gd14 114.2(19) . . ?
C2 N3 H3A 108.7 . . ?
C2 N3 H3B 108.7 . . ?
C4 N2 Gd14 132(3) . . ?
C6 N2 Gd14 117(2) . . ?
C6 N2 C4 108(3) . . ?
C40 N19 H19 125.5 . . ?
C40 N19 C42 109(3) . . ?
C42 N19 H19 125.5 . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C68 N36 H36A 109.5 . . ?
C68 N36 H36B 109.5 . . ?
C68 N36 H36C 109.5 . . ?
H39A N39 H39B 109.5 . . ?
H39A N39 H39C 109.5 . . ?
H39B N39 H39C 109.5 . . ?
C74 N39 H39A 109.5 . . ?
C74 N39 H39B 109.5 . . ?
C74 N39 H39C 109.5 . . ?
C58 N29 Gd15 132(3) . . ?
C58 N29 C60 108(3) . . ?
C60 N29 Gd15 118(2) . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
C80 N42 H42A 109.5 . . ?
C80 N42 H42B 109.5 . . ?
C80 N42 H42C 109.5 . . ?
Gd3 N18 H18A 108.5 . . ?
Gd3 N18 H18B 108.5 . . ?
H18A N18 H18B 107.5 . . ?
C32 N18 Gd3 115(2) . . ?
C32 N18 H18A 108.5 . . ?
C32 N18 H18B 108.5 . . ?
C36 N16 H16 127.0 . . ?
C36 N16 C35 106(4) . . ?
C35 N16 H16 127.0 . . ?
C48 N22 H22 124.5 . . ?
C47 N22 H22 124.5 . . ?
C47 N22 C48 111(3) . . ?
C72 N35 C70 106(3) . . ?
C18 N8 Gd5 118.5(19) . . ?
C16 N8 Gd5 134.3(18) . . ?
C16 N8 C18 107(2) . . ?
C18 N7 H7 124.0 . . ?
C18 N7 C17 112(2) . . ?
C17 N7 H7 124.0 . . ?
C71 N34 H34 122.5 . . ?
C72 N34 H34 122.5 . . ?
C72 N34 C71 115(3) . . ?
C48 N23 Gd9 122.7(18) . . ?
C48 N23 C46 104(2) . . ?
C46 N23 Gd9 132.8(16) . . ?
C76 N38 C78 109(3) . . ?
Gd11 N15 H15A 109.4 . . ?
Gd11 N15 H15B 109.4 . . ?
H15A N15 H15B 108.0 . . ?
C26 N15 Gd11 111.3(17) . . ?
C26 N15 H15A 109.4 . . ?
C26 N15 H15B 109.4 . . ?
Gd8 N12 H12A 109.3 . . ?
Gd8 N12 H12B 109.3 . . ?
H12A N12 H12B 108.0 . . ?
C20 N12 Gd8 111.7(16) . . ?
C20 N12 H12A 109.3 . . ?
C20 N12 H12B 109.3 . . ?
C34 N17 Gd3 129(2) . . ?
C36 N17 Gd3 124(3) . . ?
C36 N17 C34 107(3) . . ?
Gd15 N30 H30A 109.1 . . ?
Gd15 N30 H30B 109.1 . . ?
H30A N30 H30B 107.8 . . ?
C56 N30 Gd15 112.6(18) . . ?
C56 N30 H30A 109.1 . . ?
C56 N30 H30B 109.1 . . ?
C11 N4 H4 127.9 . . ?
C12 N4 H4 127.9 . . ?
C12 N4 C11 104(3) . . ?
Gd9 N24 H24A 108.3 . . ?
Gd9 N24 H24B 108.3 . . ?
H24A N24 H24B 107.4 . . ?
C44 N24 Gd9 115.8(15) . . ?
C44 N24 H24A 108.3 . . ?
C44 N24 H24B 108.3 . . ?
C53 N25 H25 126.7 . . ?
C54 N25 H25 126.7 . . ?
C54 N25 C53 107(3) . . ?
Gd12 N27 H27A 109.2 . . ?
Gd12 N27 H27B 109.2 . . ?
H27A N27 H27B 107.9 . . ?
C50 N27 Gd12 112.3(17) . . ?
C50 N27 H27A 109.2 . . ?
C50 N27 H27B 109.2 . . ?
Gd5 N9 H9A 108.3 . . ?
Gd5 N9 H9B 108.3 . . ?
H9A N9 H9B 107.4 . . ?
C14 N9 Gd5 115.8(14) . . ?
C14 N9 H9A 108.3 . . ?
C14 N9 H9B 108.3 . . ?
C10 N5 Gd2 131(2) . . ?
C12 N5 Gd2 125(2) . . ?
C12 N5 C10 104(3) . . ?
C52 N26 Gd12 131(2) . . ?
C54 N26 Gd12 123(2) . . ?
C54 N26 C52 106(3) . . ?
C5 N1 H1 125.6 . . ?
C6 N1 H1 125.6 . . ?
C6 N1 C5 109(3) . . ?
Gd2 N6 H6A 108.9 . . ?
Gd2 N6 H6B 108.9 . . ?
H6A N6 H6B 107.7 . . ?
C8 N6 Gd2 113.3(18) . . ?
C8 N6 H6A 108.9 . . ?
C8 N6 H6B 108.9 . . ?
C30 N14 Gd11 122(3) . . ?
C28 N14 Gd11 127(3) . . ?
C28 N14 C30 111(3) . . ?
C59 N28 H28 127.8 . . ?
C60 N28 H28 127.8 . . ?
C60 N28 C59 104(3) . . ?
C77 N37 H37 125.5 . . ?
C77 N37 C78 109(3) . . ?
C78 N37 H37 125.5 . . ?
H9C C9 H9D 107.3 . . ?
C10 C9 H9C 108.2 . . ?
C10 C9 H9D 108.2 . . ?
C10 C9 C8 116(3) . . ?
C8 C9 H9C 108.2 . . ?
C8 C9 H9D 108.2 . . ?
N9 C14 H14 107.9 . . ?
N9 C14 C13 106.8(18) . . ?
C15 C14 N9 114(2) . . ?
C15 C14 H14 107.9 . . ?
C15 C14 C13 112(2) . . ?
C13 C14 H14 107.9 . . ?
N8 C18 H18 127.9 . . ?
N7 C18 N8 104(3) . . ?
N7 C18 H18 127.9 . . ?
N26 C52 C51 126(3) . . ?
N26 C52 C53 110(3) . . ?
C53 C52 C51 124(4) . . ?
N12 C20 H20 107.5 . . ?
C19 C20 N12 112(2) . . ?
C19 C20 H20 107.5 . . ?
C19 C20 C21 113(3) . . ?
C21 C20 N12 109(3) . . ?
C21 C20 H20 107.5 . . ?
N10 C23 H23 127.5 . . ?
C22 C23 N10 105(3) . . ?
C22 C23 H23 127.5 . . ?
O19 C37 O20 124(2) . . ?
O19 C37 C38 118(2) . . ?
O20 C37 C38 118(2) . . ?
N3 C2 H2 107.6 . . ?
C1 C2 N3 108(3) . . ?
C1 C2 H2 107.6 . . ?
C1 C2 C3 112(3) . . ?
C3 C2 N3 114(3) . . ?
C3 C2 H2 107.6 . . ?
N22 C48 N23 110(3) . . ?
N22 C48 H48 124.9 . . ?
N23 C48 H48 124.9 . . ?
H27C C27 H27D 108.0 . . ?
C26 C27 H27C 109.4 . . ?
C26 C27 H27D 109.4 . . ?
C28 C27 H27C 109.4 . . ?
C28 C27 H27D 109.4 . . ?
C28 C27 C26 111(4) . . ?
O7 C19 O8 121(2) . . ?
O7 C19 C20 119(2) . . ?
O8 C19 C20 119(2) . . ?
N24 C44 H44 108.5 . . ?
N24 C44 C45 111(2) . . ?
N24 C44 C43 111.6(19) . . ?
C45 C44 H44 108.5 . . ?
C43 C44 H44 108.5 . . ?
C43 C44 C45 108(2) . . ?
N2 C4 C3 127(4) . . ?
C5 C4 N2 105(3) . . ?
C5 C4 C3 128(3) . . ?
N13 C30 H30 125.5 . . ?
N14 C30 N13 109(3) . . ?
N14 C30 H30 125.5 . . ?
O11 C31 C32 117(3) . . ?
O12 C31 O11 120(3) . . ?
O12 C31 C32 123(3) . . ?
N18 C32 H32 110.2 . . ?
C31 C32 N18 107(3) . . ?
C31 C32 H32 110.2 . . ?
C33 C32 N18 112(3) . . ?
C33 C32 C31 107(3) . . ?
C33 C32 H32 110.2 . . ?
N17 C34 C33 122(3) . . ?
C35 C34 N17 106(4) . . ?
C35 C34 C33 131(4) . . ?
O13 C55 C56 113(3) . . ?
O14 C55 O13 121(2) . . ?
O14 C55 C56 126(3) . . ?
N21 C38 H38 108.9 . . ?
C37 C38 N21 111(2) . . ?
C37 C38 H38 108.9 . . ?
C37 C38 C39 110(3) . . ?
C39 C38 N21 109(2) . . ?
C39 C38 H38 108.9 . . ?
N11 C22 C21 127(3) . . ?
C23 C22 N11 109(3) . . ?
C23 C22 C21 123(3) . . ?
C38 C39 H39D 108.7 . . ?
C38 C39 H39E 108.7 . . ?
C38 C39 C41 114(3) . . ?
H39D C39 H39E 107.6 . . ?
C41 C39 H39D 108.7 . . ?
C41 C39 H39E 108.7 . . ?
N20 C41 C39 125(3) . . ?
C40 C41 N20 110(3) . . ?
C40 C41 C39 125(3) . . ?
N19 C40 C41 104(3) . . ?
N19 C40 H40 127.9 . . ?
C41 C40 H40 127.9 . . ?
N30 C56 H56 108.4 . . ?
N30 C56 C57 112(3) . . ?
C55 C56 N30 113(2) . . ?
C55 C56 H56 108.4 . . ?
C55 C56 C57 106(3) . . ?
C57 C56 H56 108.4 . . ?
N29 C58 C57 125(4) . . ?
C59 C58 N29 105(4) . . ?
C59 C58 C57 129(3) . . ?
N28 C59 H59 124.1 . . ?
C58 C59 N28 112(4) . . ?
C58 C59 H59 124.1 . . ?
N5 C10 C9 126(3) . . ?
C11 C10 N5 107(3) . . ?
C11 C10 C9 126(3) . . ?
N4 C11 H11 125.7 . . ?
C10 C11 N4 109(3) . . ?
C10 C11 H11 125.7 . . ?
C52 C51 H51A 107.9 . . ?
C52 C51 H51B 107.9 . . ?
C52 C51 C50 117(3) . . ?
H51A C51 H51B 107.2 . . ?
C50 C51 H51A 107.9 . . ?
C50 C51 H51B 107.9 . . ?
O1 C1 C2 115(3) . . ?
O2 C1 O1 125(2) . . ?
O2 C1 C2 120(2) . . ?
N22 C47 H47 126.6 . . ?
N22 C47 C46 107(2) . . ?
C46 C47 H47 126.6 . . ?
N29 C60 H60 125.2 . . ?
N28 C60 N29 110(3) . . ?
N28 C60 H60 125.2 . . ?
N36 C68 H68 108.4 . . ?
N36 C68 C69 104(3) . . ?
N36 C68 C67 111(2) . . ?
C69 C68 H68 108.4 . . ?
C67 C68 H68 108.4 . . ?
C67 C68 C69 116(3) . . ?
C14 C15 H15C 107.7 . . ?
C14 C15 H15D 107.7 . . ?
C14 C15 C16 118(3) . . ?
H15C C15 H15D 107.1 . . ?
C16 C15 H15C 107.7 . . ?
C16 C15 H15D 107.7 . . ?
N6 C8 H8 108.7 . . ?
C9 C8 N6 112(2) . . ?
C9 C8 H8 108.7 . . ?
C9 C8 C7 113(2) . . ?
C7 C8 N6 106(2) . . ?
C7 C8 H8 108.7 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111(3) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
N27 C50 H50 107.8 . . ?
C51 C50 N27 112(3) . . ?
C51 C50 H50 107.8 . . ?
C51 C50 C49 112(2) . . ?
C49 C50 N27 109(2) . . ?
C49 C50 H50 107.8 . . ?
N35 C70 C69 111(3) . . ?
C71 C70 N35 111(3) . . ?
C71 C70 C69 137(4) . . ?
N34 C71 H71 129.8 . . ?
C70 C71 N34 100(3) . . ?
C70 C71 H71 129.8 . . ?
N39 C74 H74 110.7 . . ?
N39 C74 C75 106(3) . . ?
N39 C74 C73 109(3) . . ?
C75 C74 H74 110.7 . . ?
C73 C74 H74 110.7 . . ?
C73 C74 C75 109(3) . . ?
C74 C75 H75A 109.8 . . ?
C74 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 C74 109(3) . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
N38 C76 C75 133(4) . . ?
N38 C76 C77 106(3) . . ?
C77 C76 C75 119(4) . . ?
N20 C42 N19 108(3) . . ?
N20 C42 H42 125.9 . . ?
N19 C42 H42 125.9 . . ?
N37 C77 C76 108(3) . . ?
N37 C77 H77 126.1 . . ?
C76 C77 H77 126.1 . . ?
O9 C25 C26 111(3) . . ?
O10 C25 O9 127(3) . . ?
O10 C25 C26 122(3) . . ?
N11 C24 N10 106(3) . . ?
N11 C24 H24 127.2 . . ?
N10 C24 H24 127.2 . . ?
O27 C79 O28 129(3) . . ?
O27 C79 C80 121(3) . . ?
O28 C79 C80 110(3) . . ?
C20 C21 C22 111(3) . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21D 109.5 . . ?
H21C C21 H21D 108.1 . . ?
N15 C26 C25 110(3) . . ?
N15 C26 H26 106.4 . . ?
C27 C26 N15 117(3) . . ?
C27 C26 C25 109(3) . . ?
C27 C26 H26 106.4 . . ?
C25 C26 H26 106.4 . . ?
N42 C80 C79 110(3) . . ?
N42 C80 H80 112.0 . . ?
N42 C80 C81 101(3) . . ?
C79 C80 H80 112.0 . . ?
C79 C80 C81 109(3) . . ?
C81 C80 H80 112.0 . . ?
N1 C5 C4 109(3) . . ?
N1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
C80 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C80 C81 C82 116(3) . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
N2 C6 H6 126.8 . . ?
N1 C6 N2 106(3) . . ?
N1 C6 H6 126.8 . . ?
N14 C28 C27 136(4) . . ?
N14 C28 C29 110(4) . . ?
C29 C28 C27 113(4) . . ?
C56 C57 H57A 107.2 . . ?
C56 C57 H57B 107.2 . . ?
C58 C57 C56 120(3) . . ?
C58 C57 H57A 107.2 . . ?
C58 C57 H57B 107.2 . . ?
H57A C57 H57B 106.9 . . ?
O15 C49 C50 116(2) . . ?
O16 C49 O15 126(2) . . ?
O16 C49 C50 118(3) . . ?
N25 C53 H53 127.8 . . ?
C52 C53 N25 104(3) . . ?
C52 C53 H53 127.8 . . ?
N7 C17 H17 127.4 . . ?
C16 C17 N7 105(3) . . ?
C16 C17 H17 127.4 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 C44 116(3) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
N23 C46 C45 125(2) . . ?
C47 C46 N23 108(2) . . ?
C47 C46 C45 127(3) . . ?
C2 C3 H3C 109.1 . . ?
C2 C3 H3D 109.1 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 H3C 109.1 . . ?
C4 C3 H3D 109.1 . . ?
H3C C3 H3D 107.8 . . ?
N8 C16 C15 122(2) . . ?
C17 C16 N8 112(3) . . ?
C17 C16 C15 125(3) . . ?
O24 C67 O23 127(2) . . ?
O24 C67 C68 121(2) . . ?
O23 C67 C68 112(2) . . ?
N16 C36 H36 122.8 . . ?
N17 C36 N16 114(4) . . ?
N17 C36 H36 122.8 . . ?
C32 C33 H33A 106.2 . . ?
C32 C33 H33B 106.2 . . ?
C34 C33 C32 124(4) . . ?
C34 C33 H33A 106.2 . . ?
C34 C33 H33B 106.2 . . ?
H33A C33 H33B 106.4 . . ?
O3 C7 C8 116(2) . . ?
O4 C7 O3 126(2) . . ?
O4 C7 C8 117(2) . . ?
O25 C73 O26 129(3) . . ?
O25 C73 C74 117(3) . . ?
O26 C73 C74 115(2) . . ?
O5 C13 C14 118(2) . . ?
O6 C13 O5 126(2) . . ?
O6 C13 C14 116.5(19) . . ?
O17 C43 C44 116(2) . . ?
O18 C43 O17 125(2) . . ?
O18 C43 C44 119(2) . . ?
N25 C54 H54 123.7 . . ?
N26 C54 N25 113(3) . . ?
N26 C54 H54 123.7 . . ?
N16 C35 C34 106(5) . . ?
N16 C35 H35 127.1 . . ?
C34 C35 H35 127.1 . . ?
N4 C12 N5 116(3) . . ?
N4 C12 H12 122.1 . . ?
N5 C12 H12 122.1 . . ?
N38 C78 H78 126.5 . . ?
N37 C78 N38 107(3) . . ?
N37 C78 H78 126.5 . . ?
N13 C29 C28 98(4) . . ?
N13 C29 H29 131.1 . . ?
C28 C29 H29 131.1 . . ?
N35 C72 H72 128.2 . . ?
N34 C72 N35 104(2) . . ?
N34 C72 H72 128.2 . . ?
Cl1 I2 O34 95(3) . . ?
Cl1 I2 O33 5(3) . . ?
Cl1 I2 O36 90(3) . . ?
Cl1 I2 O35 82(3) . . ?
O34 I2 O33 91.5(17) . . ?
O34 I2 O36 130(3) . . ?
O34 I2 O35 116(2) . . ?
O36 I2 O33 89.5(17) . . ?
O36 I2 O35 115(2) . . ?
O35 I2 O33 86.6(16) . . ?
O67 Cl10 O65 98.9(17) . . ?
O66 Cl10 O67 112.3(17) . . ?
O66 Cl10 O68 117.4(19) . . ?
O66 Cl10 O65 111.0(17) . . ?
O68 Cl10 O67 107.6(17) . . ?
O68 Cl10 O65 108.0(17) . . ?
O57 Cl8 O59 109.7(16) . . ?
O57 Cl8 O60 115.0(17) . . ?
O57 Cl8 O58 106.5(17) . . ?
O59 Cl8 O60 111.4(16) . . ?
O59 Cl8 O58 105.7(17) . . ?
O60 Cl8 O58 107.9(16) . . ?
O72 Cl11 O71 111.8(19) . . ?
O72 Cl11 O70 112.1(16) . . ?
O70 Cl11 O71 108.0(18) . . ?
O69 Cl11 O71 108.1(18) . . ?
O69 Cl11 O72 106.6(17) . . ?
O69 Cl11 O70 110.2(16) . . ?
O73 Cl12 O75 109.8(18) . . ?
O74 Cl12 O73 106.7(16) . . ?
O74 Cl12 O75 111.9(15) . . ?
O76 Cl12 O73 108.6(17) . . ?
O76 Cl12 O74 110.9(14) . . ?
O76 Cl12 O75 109.0(15) . . ?
O29 Cl2 O30 112(2) . . ?
O29 Cl2 O31 111.2(19) . . ?
O29 Cl2 O32 114(2) . . ?
O30 Cl2 O31 107(2) . . ?
O30 Cl2 O32 105(2) . . ?
O32 Cl2 O31 106.8(19) . . ?
O62 Cl9 O61 101(2) . . ?
O64 Cl9 O62 105(2) . . ?
O64 Cl9 O61 108(2) . . ?
O64 Cl9 O63 117(2) . . ?
O63 Cl9 O62 114(2) . . ?
O63 Cl9 O61 110(2) . . ?
I2 Cl1 O34 63(3) . . ?
I2 Cl1 O33 173(4) . . ?
I2 Cl1 O36 67(3) . . ?
I2 Cl1 O35 76(3) . . ?
O34 Cl1 O36 110(2) . . ?
O34 Cl1 O35 105(2) . . ?
O33 Cl1 O34 113(2) . . ?
O33 Cl1 O36 112(2) . . ?
O33 Cl1 O35 111(2) . . ?
O36 Cl1 O35 106(2) . . ?
I2 O34 Cl1 22.7(7) . . ?
Cl1 O33 I2 2.1(10) . . ?
I2 O36 Cl1 22.7(7) . . ?
I2 O35 Cl1 22.4(7) . . ?
O43A Cl4A O41B 137(4) . . ?
O44A Cl4A O43A 110(2) . . ?
O44A Cl4A O42A 109(2) . . ?
O44A Cl4A O41B 89(3) . . ?
O42A Cl4A O43A 107(2) . . ?
O42A Cl4A O41B 30(4) . . ?
O41A Cl4A O43A 105(2) . . ?
O41A Cl4A O44A 114(2) . . ?
O41A Cl4A O42A 112(2) . . ?
O41A Cl4A O41B 101(4) . . ?
O43B O44A Cl4A 123(5) . . ?
Cl4A O42A Cl4B 95(3) . . ?
O41B O42A Cl4A 97(8) . . ?
O41B O42A Cl4B 44(5) . . ?
Gd3 O9W H9WA 121.7 . . ?
Gd3 O9W H9WB 133.8 . . ?
H9WA O9W H9WB 104.5 . . ?
C82 C83 H83 126.8 . . ?
C82 C83 N40 106(3) . . ?
N40 C83 H83 126.8 . . ?
C83 C82 C81 124(4) . . ?
N41 C82 C81 125(4) . . ?
N41 C82 C83 111(3) . . ?
N41 C84 H84 124.9 . . ?
N40 C84 H84 124.9 . . ?
N40 C84 N41 110(3) . . ?
C82 N41 C84 104(3) . . ?
C83 N40 H40A 126.2 . . ?
C84 N40 C83 108(3) . . ?
C84 N40 H40A 126.2 . . ?
Cl5 I6 O46 66.0(19) . . ?
Cl5 I6 O47 28.4(16) . . ?
Cl5 I6 O45 37.1(16) . . ?
O46 I6 O47 74.0(18) . . ?
O46 I6 O45 79.0(19) . . ?
O48 I6 Cl5 97(3) . . ?
O48 I6 O46 158(4) . . ?
O48 I6 O47 85(3) . . ?
O48 I6 O45 95(3) . . ?
O45 I6 O47 63.9(14) . . ?
Gd11 O5W H5WA 110.1 . . ?
Gd11 O5W H5WB 110.5 . . ?
H5WA O5W H5WB 103.9 . . ?
Gd15 O1W H1WA 109.1 . . ?
Gd15 O1W H1WB 110.8 . . ?
H1WA O1W H1WB 104.5 . . ?
Gd14 O3W H3WA 128.9 . . ?
Gd14 O3W H3WB 126.5 . . ?
H3WA O3W H3WB 104.5 . . ?
Gd14 O2WA H2WA 119.4 . . ?
Gd14 O2WA H2WB 105.0 . . ?
H2WA O2WA H2WB 104.5 . . ?
H33C N33 H33D 109.5 . . ?
H33C N33 H33E 109.5 . . ?
H33D N33 H33E 109.5 . . ?
C62 N33 H33C 109.5 . . ?
C62 N33 H33D 109.5 . . ?
C62 N33 H33E 109.5 . . ?
N32 C64 C63 122(4) . . ?
N32 C64 C65 111(3) . . ?
C65 C64 C63 126(4) . . ?
O22 C61 O21 125(3) . . ?
O22 C61 C62 119(4) . . ?
O21 C61 C62 115(3) . . ?
N33 C62 C61 108(3) . . ?
N33 C62 H62 108.7 . . ?
C61 C62 H62 108.7 . . ?
C63 C62 N33 111(3) . . ?
C63 C62 C61 112(4) . . ?
C63 C62 H62 108.7 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C62 C63 C64 115(4) . . ?
C62 C63 H63A 108.5 . . ?
C62 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C64 N32 C66 107(3) . . ?
C64 C65 H65 128.3 . . ?
N31 C65 C64 103(3) . . ?
N31 C65 H65 128.3 . . ?
C65 N31 H31 124.9 . . ?
C66 N31 C65 110(3) . . ?
C66 N31 H31 124.9 . . ?
N32 C66 H66 126.9 . . ?
N31 C66 N32 106(3) . . ?
N31 C66 H66 126.9 . . ?
O40B Cl3B O38B 110(2) . . ?
O40B Cl3B O39B 109(2) . . ?
O40B Cl3B O37B 111(2) . . ?
O40B Cl3B O39A 35(4) . . ?
O38B Cl3B O39B 110(2) . . ?
O38B Cl3B O37B 109(2) . . ?
O38B Cl3B O39A 88(3) . . ?
O39B Cl3B O37B 108(2) . . ?
O39B Cl3B O39A 93(4) . . ?
O37B Cl3B O39A 146(4) . . ?
Cl3B O40B Cl3A 90(3) . . ?
O39A O40B Cl3B 99(6) . . ?
O39A O40B Cl3A 42(3) . . ?
O38A O38B Cl3B 126(5) . . ?
O77 Cl13 O78 108(2) . . ?
O80 Cl13 O77 111(2) . . ?
O80 Cl13 O78 105(2) . . ?
O79 Cl13 O77 112(2) . . ?
O79 Cl13 O80 117(2) . . ?
O79 Cl13 O78 105(2) . . ?
I6 Cl5 O46 73(2) . . ?
I6 Cl5 O47 132(3) . . ?
I6 Cl5 O48 38(2) . . ?
I6 Cl5 O45 117(3) . . ?
O46 Cl5 O47 109(2) . . ?
O46 Cl5 O45 110(2) . . ?
O48 Cl5 O46 110(2) . . ?
O48 Cl5 O47 110(2) . . ?
O48 Cl5 O45 111(2) . . ?
O45 Cl5 O47 107(2) . . ?
Cl5 O46 I6 40.9(11) . . ?
Cl5 O47 I6 19.8(11) . . ?
I6 O48 Cl5 45.6(16) . . ?
Cl5 O45 I6 25.5(11) . . ?
O51 Cl6 O49 110(3) . . ?
O51 Cl6 O52 110(3) . . ?
O51 Cl6 O50 110(3) . . ?
O52 Cl6 O49 109(3) . . ?
O50 Cl6 O49 109(3) . . ?
O50 Cl6 O52 109(3) . . ?
O55 Cl7 O56 110(3) . . ?
O54 Cl7 O55 111(3) . . ?
O54 Cl7 O56 108(2) . . ?
O54 Cl7 O53 109(3) . . ?
O53 Cl7 O55 109(3) . . ?
O53 Cl7 O56 110(3) . . ?
O43B Cl4B O42A 99(4) . . ?
O41B Cl4B O42A 26(4) . . ?
O41B Cl4B O43B 108(3) . . ?
O41B Cl4B O44B 110(3) . . ?
O41B Cl4B O42B 111(3) . . ?
O44B Cl4B O42A 135(5) . . ?
O44B Cl4B O43B 110(3) . . ?
O42B Cl4B O42A 93(4) . . ?
O42B Cl4B O43B 109(3) . . ?
O42B Cl4B O44B 109(3) . . ?
O44A O43B Cl4B 106(6) . . ?
O42A O41B Cl4A 53(6) . . ?
O42A O41B Cl4B 109(8) . . ?
Cl4B O41B Cl4A 102(5) . . ?
O38A Cl3A O40B 92(4) . . ?
O40A Cl3A O40B 93(4) . . ?
O40A Cl3A O38A 106(2) . . ?
O39A Cl3A O40B 32(5) . . ?
O39A Cl3A O38A 110(3) . . ?
O39A Cl3A O40A 112(3) . . ?
O39A Cl3A O37A 110(3) . . ?
O37A Cl3A O40B 142(5) . . ?
O37A Cl3A O38A 109(3) . . ?
O37A Cl3A O40A 109(3) . . ?
O38B O38A Cl3A 114(7) . . ?
O40B O39A Cl3B 46(4) . . ?
O40B O39A Cl3A 105(7) . . ?
Cl3A O39A Cl3B 94(4) . . ?
Gd14 O2WB H2WC 108.0 . . ?
Gd14 O2WB H2WD 108.2 . . ?
H2WC O2WB H2WD 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd3 O11 C31 O12 171(2) . . . . ?
Gd3 O11 C31 C32 -11(3) . . . . ?
Gd3 O27 C79 O28 -21(6) . . . . ?
Gd3 O27 C79 C80 156(2) . . . . ?
Gd3 O20 C37 O19 2(4) . . . . ?
Gd3 O20 C37 C38 -172(2) . . . . ?
Gd3 N18 C32 C31 46(3) . . . . ?
Gd3 N18 C32 C33 -71(3) . . . . ?
Gd3 N17 C34 C33 -6(5) . . . . ?
Gd3 N17 C34 C35 -178(3) . . . . ?
Gd3 N17 C36 N16 -177(3) . . . . ?
Gd2 O3 C7 O4 170(2) . . . . ?
Gd2 O3 C7 C8 -5(3) . . . . ?
Gd2 O2 C1 O1 10(5) . . . . ?
Gd2 O2 C1 C2 -171(2) . . . . ?
Gd2 O28 C79 O27 27(6) . . . . ?
Gd2 O28 C79 C80 -150(2) . . . . ?
Gd2 N5 C10 C9 9(4) . . . . ?
Gd2 N5 C10 C11 -174(2) . . . . ?
Gd2 N5 C12 N4 172(2) . . . . ?
Gd2 N6 C8 C9 -80(2) . . . . ?
Gd2 N6 C8 C7 43(3) . . . . ?
Gd12 O15 C49 O16 168.3(18) . . . . ?
Gd12 O15 C49 C50 -5(3) . . . . ?
Gd12 O14 C55 O13 16(6) . . . . ?
Gd12 O14 C55 C56 -169(2) . . . . ?
Gd12 O21 C61 O22 41(7) . . . . ?
Gd12 O21 C61 C62 -152(3) . . . . ?
Gd12 N27 C50 C51 -82(2) . . . . ?
Gd12 N27 C50 C49 43(3) . . . . ?
Gd12 N26 C52 C51 -1(4) . . . . ?
Gd12 N26 C52 C53 -176(2) . . . . ?
Gd12 N26 C54 N25 175(2) . . . . ?
Gd15 O13 C55 O14 169(3) . . . . ?
Gd15 O13 C55 C56 -7(4) . . . . ?
Gd15 O12 C31 O11 9(4) . . . . ?
Gd15 O12 C31 C32 -169(2) . . . . ?
Gd15 N29 C58 C59 -170(3) . . . . ?
Gd15 N29 C58 C57 2(7) . . . . ?
Gd15 N29 C60 N28 176(3) . . . . ?
Gd15 N30 C56 C55 39(4) . . . . ?
Gd15 N30 C56 C57 -82(3) . . . . ?
Gd11 O9 C25 O10 169(2) . . . . ?
Gd11 O9 C25 C26 -7(3) . . . . ?
Gd11 O22 C61 O21 -32(7) . . . . ?
Gd11 O22 C61 C62 161(3) . . . . ?
Gd11 O8 C19 O7 -1(4) . . . . ?
Gd11 O8 C19 C20 -174(2) . . . . ?
Gd11 N15 C26 C27 -78(3) . . . . ?
Gd11 N15 C26 C25 47(3) . . . . ?
Gd11 N14 C30 N13 180(2) . . . . ?
Gd11 N14 C28 C27 -8(8) . . . . ?
Gd11 N14 C28 C29 -176(3) . . . . ?
Gd14 O1 C1 O2 169(2) . . . . ?
Gd14 O1 C1 C2 -10(4) . . . . ?
Gd14 O10 C25 O9 12(5) . . . . ?
Gd14 O10 C25 C26 -173(2) . . . . ?
Gd14 N3 C2 C1 42(3) . . . . ?
Gd14 N3 C2 C3 -84(3) . . . . ?
Gd14 N2 C4 C5 -175(3) . . . . ?
Gd14 N2 C4 C3 12(7) . . . . ?
Gd14 N2 C6 N1 180(3) . . . . ?
Gd7 O17 C43 O18 -36(4) . . . . ?
Gd7 O17 C43 C44 143.3(18) . . . . ?
Gd7 O5 C13 O6 -38(3) . . . . ?
Gd7 O5 C13 C14 147.4(17) . . . . ?
Gd5 O5 C13 O6 175.0(16) . . . . ?
Gd5 O5 C13 C14 0(3) . . . . ?
Gd5 O4 C7 O3 17(5) . . . . ?
Gd5 O4 C7 C8 -168.0(18) . . . . ?
Gd5 O26 C73 O25 15(5) . . . . ?
Gd5 O26 C73 C74 -163(2) . . . . ?
Gd5 N8 C18 N7 173.6(18) . . . . ?
Gd5 N8 C16 C15 3(4) . . . . ?
Gd5 N8 C16 C17 -170(2) . . . . ?
Gd5 N9 C14 C15 -83(2) . . . . ?
Gd5 N9 C14 C13 41(2) . . . . ?
Gd4 O3 C7 O4 -38(4) . . . . ?
Gd4 O3 C7 C8 147.2(19) . . . . ?
Gd4 O19 C37 O20 -40(4) . . . . ?
Gd4 O19 C37 C38 133(2) . . . . ?
Gd6 O25 C73 O26 -14(4) . . . . ?
Gd6 O25 C73 C74 164.9(19) . . . . ?
Gd6 O19 C37 O20 178(2) . . . . ?
Gd6 O19 C37 C38 -9(4) . . . . ?
Gd6 O18 C43 O17 6(3) . . . . ?
Gd6 O18 C43 C44 -173.2(16) . . . . ?
Gd6 N21 C38 C37 33(3) . . . . ?
Gd6 N21 C38 C39 -89(2) . . . . ?
Gd6 N20 C41 C39 15(4) . . . . ?
Gd6 N20 C41 C40 -163(2) . . . . ?
Gd6 N20 C42 N19 163(2) . . . . ?
Gd9 O17 C43 O18 175.8(16) . . . . ?
Gd9 O17 C43 C44 -5(3) . . . . ?
Gd9 O16 C49 O15 21(4) . . . . ?
Gd9 O16 C49 C50 -165.5(17) . . . . ?
Gd9 O23 C67 O24 17(5) . . . . ?
Gd9 O23 C67 C68 -168.7(19) . . . . ?
Gd9 N23 C48 N22 172.3(18) . . . . ?
Gd9 N23 C46 C47 -166.2(19) . . . . ?
Gd9 N23 C46 C45 4(4) . . . . ?
Gd9 N24 C44 C45 -85(2) . . . . ?
Gd9 N24 C44 C43 36(2) . . . . ?
Gd8 O6 C13 O5 7(3) . . . . ?
Gd8 O6 C13 C14 -177.8(15) . . . . ?
Gd8 O24 C67 O23 -19(5) . . . . ?
Gd8 O24 C67 C68 167.5(19) . . . . ?
Gd8 O7 C19 O8 177.8(19) . . . . ?
Gd8 O7 C19 C20 -9(3) . . . . ?
Gd8 N11 C22 C23 -164(2) . . . . ?
Gd8 N11 C22 C21 17(5) . . . . ?
Gd8 N11 C24 N10 166(2) . . . . ?
Gd8 N12 C20 C19 35(3) . . . . ?
Gd8 N12 C20 C21 -91(3) . . . . ?
Gd10 O15 C49 O16 -42(4) . . . . ?
Gd10 O15 C49 C50 144.2(19) . . . . ?
Gd10 O7 C19 O8 -38(4) . . . . ?
Gd10 O7 C19 C20 136(2) . . . . ?
Gd1 O11 C31 O12 -36(4) . . . . ?
Gd1 O11 C31 C32 142(3) . . . . ?
Gd1 O1 C1 O2 -32(5) . . . . ?
Gd1 O1 C1 C2 149(2) . . . . ?
Gd13 O13 C55 O14 -45(5) . . . . ?
Gd13 O13 C55 C56 140(2) . . . . ?
Gd13 O9 C25 O10 -34(4) . . . . ?
Gd13 O9 C25 C26 150(2) . . . . ?
O13 C55 C56 N30 -22(4) . . . . ?
O13 C55 C56 C57 101(4) . . . . ?
O19 C37 C38 N21 -17(4) . . . . ?
O19 C37 C38 C39 103(3) . . . . ?
O11 C31 C32 N18 -21(4) . . . . ?
O11 C31 C32 C33 99(3) . . . . ?
O27 C79 C80 N42 1(5) . . . . ?
O27 C79 C80 C81 111(4) . . . . ?
O9 C25 C26 N15 -27(3) . . . . ?
O9 C25 C26 C27 103(3) . . . . ?
O12 C31 C32 N18 157(3) . . . . ?
O12 C31 C32 C33 -83(4) . . . . ?
O22 C61 C62 N33 -14(6) . . . . ?
O22 C61 C62 C63 108(5) . . . . ?
O20 C37 C38 N21 157(3) . . . . ?
O20 C37 C38 C39 -82(3) . . . . ?
O28 C79 C80 N42 178(3) . . . . ?
O28 C79 C80 C81 -72(4) . . . . ?
O14 C55 C56 N30 163(4) . . . . ?
O14 C55 C56 C57 -73(5) . . . . ?
O10 C25 C26 N15 157(3) . . . . ?
O10 C25 C26 C27 -73(4) . . . . ?
O21 C61 C62 N33 178(4) . . . . ?
O21 C61 C62 C63 -60(6) . . . . ?
N11 C22 C21 C20 -36(5) . . . . ?
N21 C38 C39 C41 71(3) . . . . ?
N20 C41 C40 N19 -3(4) . . . . ?
N10 C23 C22 N11 -4(4) . . . . ?
N10 C23 C22 C21 176(3) . . . . ?
N3 C2 C1 O1 -21(4) . . . . ?
N3 C2 C1 O2 160(3) . . . . ?
N3 C2 C3 C4 68(4) . . . . ?
N2 C4 C5 N1 5(5) . . . . ?
N2 C4 C3 C2 -30(6) . . . . ?
N36 C68 C69 C70 73(4) . . . . ?
N36 C68 C67 O24 -1(4) . . . . ?
N36 C68 C67 O23 -176(3) . . . . ?
N39 C74 C75 C76 63(4) . . . . ?
N39 C74 C73 O25 2(4) . . . . ?
N39 C74 C73 O26 -179(3) . . . . ?
N29 C58 C59 N28 -3(5) . . . . ?
N29 C58 C57 C56 -19(7) . . . . ?
N42 C80 C81 C82 62(4) . . . . ?
N18 C32 C33 C34 70(5) . . . . ?
N22 C47 C46 N23 -7(3) . . . . ?
N22 C47 C46 C45 -177(3) . . . . ?
N35 C70 C71 N34 -16(6) . . . . ?
N7 C17 C16 N8 -4(3) . . . . ?
N7 C17 C16 C15 -175(3) . . . . ?
N38 C76 C77 N37 -9(6) . . . . ?
N12 C20 C19 O7 -19(4) . . . . ?
N12 C20 C19 O8 155(3) . . . . ?
N12 C20 C21 C22 75(4) . . . . ?
N17 C34 C33 C32 -27(7) . . . . ?
N17 C34 C35 N16 -10(5) . . . . ?
N30 C56 C57 C58 63(5) . . . . ?
N24 C44 C45 C46 65(3) . . . . ?
N24 C44 C43 O17 -20(3) . . . . ?
N24 C44 C43 O18 159(2) . . . . ?
N27 C50 C49 O15 -26(3) . . . . ?
N27 C50 C49 O16 160(2) . . . . ?
N9 C14 C15 C16 64(4) . . . . ?
N9 C14 C13 O5 -26(3) . . . . ?
N9 C14 C13 O6 158(2) . . . . ?
N5 C10 C11 N4 3(4) . . . . ?
N26 C52 C51 C50 -24(5) . . . . ?
N26 C52 C53 N25 -1(3) . . . . ?
N6 C8 C7 O3 -26(3) . . . . ?
N6 C8 C7 O4 159(3) . . . . ?
N14 C28 C29 N13 -7(5) . . . . ?
C9 C10 C11 N4 180(3) . . . . ?
C9 C8 C7 O3 97(3) . . . . ?
C9 C8 C7 O4 -78(3) . . . . ?
C14 C15 C16 N8 -21(4) . . . . ?
C14 C15 C16 C17 150(3) . . . . ?
C18 N8 C16 C15 174(3) . . . . ?
C18 N8 C16 C17 2(3) . . . . ?
C18 N7 C17 C16 4(4) . . . . ?
C52 N26 C54 N25 -4(4) . . . . ?
C52 C51 C50 N27 71(3) . . . . ?
C52 C51 C50 C49 -52(4) . . . . ?
C23 N10 C24 N11 2(4) . . . . ?
C23 C22 C21 C20 145(4) . . . . ?
C37 C38 C39 C41 -51(3) . . . . ?
C48 N22 C47 C46 8(4) . . . . ?
C48 N23 C46 C47 3(3) . . . . ?
C48 N23 C46 C45 173(3) . . . . ?
C27 C28 C29 N13 -178(4) . . . . ?
C19 C20 C21 C22 -50(4) . . . . ?
C44 C45 C46 N23 -22(4) . . . . ?
C44 C45 C46 C47 146(3) . . . . ?
C4 N2 C6 N1 14(5) . . . . ?
C30 N13 C29 C28 6(5) . . . . ?
C30 N14 C28 C27 174(5) . . . . ?
C30 N14 C28 C29 6(5) . . . . ?
C31 C32 C33 C34 -47(5) . . . . ?
C34 N17 C36 N16 -3(5) . . . . ?
C55 C56 C57 C58 -61(5) . . . . ?
C38 C39 C41 N20 -32(4) . . . . ?
C38 C39 C41 C40 145(3) . . . . ?
C22 N11 C24 N10 -4(4) . . . . ?
C39 C41 C40 N19 180(3) . . . . ?
C41 N20 C42 N19 -8(4) . . . . ?
C40 N19 C42 N20 7(5) . . . . ?
C58 N29 C60 N28 6(5) . . . . ?
C59 N28 C60 N29 -7(5) . . . . ?
C59 C58 C57 C56 151(5) . . . . ?
C10 N5 C12 N4 -1(4) . . . . ?
C10 C9 C8 N6 71(3) . . . . ?
C10 C9 C8 C7 -48(3) . . . . ?
C11 N4 C12 N5 3(4) . . . . ?
C51 C52 C53 N25 -176(3) . . . . ?
C51 C50 C49 O15 99(3) . . . . ?
C51 C50 C49 O16 -75(3) . . . . ?
C1 C2 C3 C4 -55(5) . . . . ?
C47 N22 C48 N23 -6(4) . . . . ?
C60 N29 C58 C59 -2(5) . . . . ?
C60 N29 C58 C57 170(4) . . . . ?
C60 N28 C59 C58 6(5) . . . . ?
C68 C69 C70 N35 104(4) . . . . ?
C68 C69 C70 C71 -90(7) . . . . ?
C15 C14 C13 O5 99(3) . . . . ?
C15 C14 C13 O6 -76(3) . . . . ?
C8 C9 C10 N5 -33(4) . . . . ?
C8 C9 C10 C11 151(3) . . . . ?
C69 C68 C67 O24 117(3) . . . . ?
C69 C68 C67 O23 -57(4) . . . . ?
C69 C70 C71 N34 178(5) . . . . ?
C70 N35 C72 N34 -13(6) . . . . ?
C71 N34 C72 N35 4(6) . . . . ?
C74 C75 C76 N38 105(6) . . . . ?
C74 C75 C76 C77 -93(5) . . . . ?
C75 C74 C73 O25 118(3) . . . . ?
C75 C74 C73 O26 -64(4) . . . . ?
C75 C76 C77 N37 -176(4) . . . . ?
C76 N38 C78 N37 -10(7) . . . . ?
C42 N20 C41 C39 -175(3) . . . . ?
C42 N20 C41 C40 7(4) . . . . ?
C42 N19 C40 C41 -2(4) . . . . ?
C77 N37 C78 N38 4(7) . . . . ?
C24 N11 C22 C23 5(4) . . . . ?
C24 N11 C22 C21 -174(3) . . . . ?
C24 N10 C23 C22 1(4) . . . . ?
C79 C80 C81 C82 -54(4) . . . . ?
C21 C20 C19 O7 104(3) . . . . ?
C21 C20 C19 O8 -82(4) . . . . ?
C26 C27 C28 N14 -14(8) . . . . ?
C26 C27 C28 C29 153(4) . . . . ?
C80 C81 C82 C83 87(6) . . . . ?
C80 C81 C82 N41 -92(6) . . . . ?
C5 N1 C6 N2 -10(5) . . . . ?
C5 C4 C3 C2 159(5) . . . . ?
C81 C82 N41 C84 175(5) . . . . ?
C6 N2 C4 C5 -12(5) . . . . ?
C6 N2 C4 C3 175(4) . . . . ?
C6 N1 C5 C4 3(6) . . . . ?
C28 N14 C30 N13 -2(5) . . . . ?
C28 C27 C26 N15 63(5) . . . . ?
C28 C27 C26 C25 -63(4) . . . . ?
C57 C58 C59 N28 -174(4) . . . . ?
C53 N25 C54 N26 4(4) . . . . ?
C53 C52 C51 C50 150(3) . . . . ?
C17 N7 C18 N8 -3(4) . . . . ?
C45 C44 C43 O17 102(3) . . . . ?
C45 C44 C43 O18 -78(3) . . . . ?
C46 N23 C48 N22 1(3) . . . . ?
C3 C2 C1 O1 105(4) . . . . ?
C3 C2 C1 O2 -74(4) . . . . ?
C3 C4 C5 N1 178(4) . . . . ?
C16 N8 C18 N7 0(3) . . . . ?
C67 C68 C69 C70 -49(4) . . . . ?
C36 N16 C35 C34 8(6) . . . . ?
C36 N17 C34 C33 -179(4) . . . . ?
C36 N17 C34 C35 8(5) . . . . ?
C33 C34 C35 N16 179(4) . . . . ?
C73 C74 C75 C76 -54(4) . . . . ?
C13 C14 C15 C16 -57(3) . . . . ?
C43 C44 C45 C46 -58(3) . . . . ?
C54 N25 C53 C52 -1(3) . . . . ?
C54 N26 C52 C51 178(3) . . . . ?
C54 N26 C52 C53 3(3) . . . . ?
C35 N16 C36 N17 -3(6) . . . . ?
C35 C34 C33 C32 144(5) . . . . ?
C12 N4 C11 C10 -3(4) . . . . ?
C12 N5 C10 C9 -178(3) . . . . ?
C12 N5 C10 C11 -1(3) . . . . ?
C78 N38 C76 C75 176(5) . . . . ?
C78 N38 C76 C77 12(6) . . . . ?
C78 N37 C77 C76 3(6) . . . . ?
C29 N13 C30 N14 -3(5) . . . . ?
C72 N35 C70 C69 -171(4) . . . . ?
C72 N35 C70 C71 19(6) . . . . ?
C72 N34 C71 C70 7(6) . . . . ?
O34 I2 Cl1 O36 -130(3) . . . . ?
O34 I2 Cl1 O35 115(2) . . . . ?
O34 I2 O36 Cl1 97(4) . . . . ?
O34 I2 O35 Cl1 -91(3) . . . . ?
O34 Cl1 O33 I2 -48(28) . . . . ?
O34 Cl1 O36 I2 -46(3) . . . . ?
O34 Cl1 O35 I2 56(3) . . . . ?
O33 I2 Cl1 O34 50(29) . . . . ?
O33 I2 Cl1 O36 -79(28) . . . . ?
O33 I2 Cl1 O35 166(28) . . . . ?
O33 I2 O34 Cl1 -4(3) . . . . ?
O33 I2 O36 Cl1 5(2) . . . . ?
O33 I2 O35 Cl1 -1(2) . . . . ?
O33 Cl1 O34 I2 174(4) . . . . ?
O33 Cl1 O36 I2 -172(4) . . . . ?
O33 Cl1 O35 I2 178(4) . . . . ?
O36 I2 Cl1 O34 130(3) . . . . ?
O36 I2 Cl1 O35 -115(2) . . . . ?
O36 I2 O34 Cl1 -95(4) . . . . ?
O36 I2 O35 Cl1 87(3) . . . . ?
O36 Cl1 O34 I2 49(3) . . . . ?
O36 Cl1 O33 I2 77(28) . . . . ?
O36 Cl1 O35 I2 -60(3) . . . . ?
O35 I2 Cl1 O34 -115(2) . . . . ?
O35 I2 Cl1 O36 115(2) . . . . ?
O35 I2 O34 Cl1 83(3) . . . . ?
O35 I2 O36 Cl1 -81(3) . . . . ?
O35 Cl1 O34 I2 -65(3) . . . . ?
O35 Cl1 O33 I2 -165(29) . . . . ?
O35 Cl1 O36 I2 67(3) . . . . ?
Cl4A O44A O43B Cl4B -28(10) . . . . ?
Cl4A O42A O41B Cl4B -90(7) . . . . ?
O43A Cl4A O44A O43B -107(8) . . . . ?
O43A Cl4A O42A Cl4B 127(3) . . . . ?
O43A Cl4A O42A O41B 172(6) . . . . ?
O43A Cl4A O41B O42A -12(9) . . . . ?
O43A Cl4A O41B Cl4B 94(6) . . . . ?
O44A Cl4A O42A Cl4B 8(4) . . . . ?
O44A Cl4A O42A O41B 52(7) . . . . ?
O44A Cl4A O41B O42A -132(6) . . . . ?
O44A Cl4A O41B Cl4B -26(5) . . . . ?
O42A Cl4A O44A O43B 11(8) . . . . ?
O42A Cl4A O41B Cl4B 106(8) . . . . ?
O42A Cl4B O43B O44A 26(7) . . . . ?
O42A Cl4B O41B Cl4A -55(7) . . . . ?
O41A Cl4A O44A O43B 136(8) . . . . ?
O41A Cl4A O42A Cl4B -119(3) . . . . ?
O41A Cl4A O42A O41B -74(7) . . . . ?
O41A Cl4A O41B O42A 115(6) . . . . ?
O41A Cl4A O41B Cl4B -140(5) . . . . ?
C83 C82 N41 C84 -4(6) . . . . ?
C82 C83 N40 C84 3(6) . . . . ?
N41 C84 N40 C83 -6(6) . . . . ?
N40 C83 C82 C81 -179(4) . . . . ?
N40 C83 C82 N41 1(7) . . . . ?
N40 C84 N41 C82 6(6) . . . . ?
N33 C62 C63 C64 59(5) . . . . ?
C64 N32 C66 N31 -10(6) . . . . ?
C64 C65 N31 C66 -16(6) . . . . ?
C61 C62 C63 C64 -62(6) . . . . ?
C63 C64 N32 C66 -172(5) . . . . ?
C63 C64 C65 N31 -179(5) . . . . ?
N32 C64 C63 C62 91(6) . . . . ?
N32 C64 C65 N31 10(6) . . . . ?
C65 C64 C63 C62 -80(7) . . . . ?
C65 C64 N32 C66 0(7) . . . . ?
C65 N31 C66 N32 17(6) . . . . ?
Cl3B O40B O39A Cl3A -80(6) . . . . ?
Cl3B O38B O38A Cl3A -24(11) . . . . ?
O40B Cl3B O38B O38A 3(10) . . . . ?
O40B Cl3A O38A O38B 26(7) . . . . ?
O40B Cl3A O39A Cl3B -45(5) . . . . ?
O38B Cl3B O40B Cl3A 13(4) . . . . ?
O38B Cl3B O40B O39A 54(6) . . . . ?
O39B Cl3B O40B Cl3A -107(4) . . . . ?
O39B Cl3B O40B O39A -66(6) . . . . ?
O39B Cl3B O38B O38A 122(9) . . . . ?
O37B Cl3B O40B Cl3A 134(3) . . . . ?
O37B Cl3B O40B O39A 176(5) . . . . ?
O37B Cl3B O38B O38A -120(9) . . . . ?
O46 I6 Cl5 O47 -101(3) . . . . ?
O46 I6 Cl5 O48 -166(4) . . . . ?
O46 I6 Cl5 O45 104(3) . . . . ?
O46 I6 O48 Cl5 36(9) . . . . ?
O46 Cl5 O47 I6 -84(4) . . . . ?
O46 Cl5 O48 I6 -14(4) . . . . ?
O46 Cl5 O45 I6 81(3) . . . . ?
O47 I6 Cl5 O46 101(3) . . . . ?
O47 I6 Cl5 O48 -66(5) . . . . ?
O47 I6 Cl5 O45 -155(4) . . . . ?
O47 I6 O46 Cl5 -29.1(16) . . . . ?
O47 I6 O48 Cl5 26(2) . . . . ?
O47 Cl5 O46 I6 129(3) . . . . ?
O47 Cl5 O48 I6 -134(4) . . . . ?
O47 Cl5 O45 I6 -161(3) . . . . ?
O48 I6 Cl5 O46 166(4) . . . . ?
O48 I6 Cl5 O47 66(5) . . . . ?
O48 I6 Cl5 O45 -90(4) . . . . ?
O48 I6 O46 Cl5 -39(10) . . . . ?
O48 Cl5 O46 I6 9(3) . . . . ?
O48 Cl5 O47 I6 36(3) . . . . ?
O48 Cl5 O45 I6 -41(3) . . . . ?
O45 I6 Cl5 O46 -104(3) . . . . ?
O45 I6 Cl5 O47 155(4) . . . . ?
O45 I6 Cl5 O48 90(4) . . . . ?
O45 I6 O46 Cl5 36.6(16) . . . . ?
O45 I6 O48 Cl5 -37.3(17) . . . . ?
O45 Cl5 O46 I6 -114(3) . . . . ?
O45 Cl5 O47 I6 157(4) . . . . ?
O45 Cl5 O48 I6 108(4) . . . . ?
Cl4B O42A O41B Cl4A 90(7) . . . . ?
O43B Cl4B O41B Cl4A 17(6) . . . . ?
O43B Cl4B O41B O42A 71(10) . . . . ?
O41B Cl4A O44A O43B 34(8) . . . . ?
O41B Cl4A O42A Cl4B -45(5) . . . . ?
O41B Cl4B O43B O44A 1(8) . . . . ?
O44B Cl4B O43B O44A -119(8) . . . . ?
O44B Cl4B O41B Cl4A 136(6) . . . . ?
O44B Cl4B O41B O42A -169(9) . . . . ?
O42B Cl4B O43B O44A 123(8) . . . . ?
O42B Cl4B O41B Cl4A -103(6) . . . . ?
O42B Cl4B O41B O42A -48(10) . . . . ?
Cl3A O40B O39A Cl3B 80(6) . . . . ?
O38A Cl3A O39A Cl3B 16(5) . . . . ?
O38A Cl3A O39A O40B 61(7) . . . . ?
O40A Cl3A O38A O38B 120(9) . . . . ?
O40A Cl3A O39A Cl3B -102(5) . . . . ?
O40A Cl3A O39A O40B -56(7) . . . . ?
O39A Cl3B O40B Cl3A -42(4) . . . . ?
O39A Cl3B O38B O38A 30(9) . . . . ?
O39A Cl3A O38A O38B -2(9) . . . . ?
O37A Cl3A O38A O38B -122(9) . . . . ?
O37A Cl3A O39A Cl3B 136(5) . . . . ?
O37A Cl3A O39A O40B -178(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(2)
2 0.11(2)
# start Validation Reply Form
_vrf_PLAT910_gdi15_sq            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note 
RESPONSE: These reflections were cut off by the beamstop
;
# end Validation Reply Form
