# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1544673'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H54 Gd2 N6 O11)'
_chemical_formula_sum            'C122 H108 Gd4 N12 O22'
_chemical_formula_weight         2723.20
_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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0344(17)
_cell_length_b                   19.862(2)
_cell_length_c                   20.309(2)
_cell_angle_alpha                76.952(4)
_cell_angle_beta                 72.697(4)
_cell_angle_gamma                86.957(4)
_cell_volume                     6015.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7279.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            114775
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12600
_reflns_number_total             21112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         21112
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H11-O11
 0.85 with sigma of 0.02
 O22-H22
 0.85 with sigma of 0.02
 H20-H18B
 2.2 with sigma of 0.02
 H11_$1-H11
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C19, O3, C20, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C86) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C112) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C95) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C34(H34), C49(H49), C28(H28), C44(H44), C98(H98), C10(H10),
 C33(H33), C71(H71), C51(H51), C111(H111), C112(H112), C11(H11A), C72(H72),
 C69(H69), C95(H95), C89(H89), C3(H3), C6(H6), C115(H115), C17(H17), C77(H77),
 C88(H88), C41(H41), C93(H93), C54(H54), C50(H50), C106(H106), C27(H27),
 C25(H25), C42(H42), C76(H76), C110(H110), C8(H8), C78(H78), C105(H105),
 C103(H103), C101(H101), C15(H15), C120(H120), C102(H102), C94(H94), C7(H7),
 C99(H99), C59(H59), C32(H32), C16(H16), C40(H40), C65(H65), C38(H38), C86(H86),
  C64(H64), C23(H23), C4(H4), C37(H37), C21(H21), C24(H24), C84(H84), C67(H67),
 C68(H68), C20(H20), C85(H85), C82(H82), C81(H81)
5.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C118(H11B,H11C,H11D), C117(H11E,H11F,H11G), C113(H11H,
 H11I,H11J), C57(H57A,H57B,H57C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C),
 C96(H96A,H96B,H96C), C122(H12A,H12B,H12C), C35(H35A,H35B,H35C), C1(H1A,H1B,
 H1C), C62(H62A,H62B,H62C), C18(H18A,H18B,H18C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.53688(3) -0.42160(2) 1.52262(2) 0.03168(13) Uani 1 1 d . . . . .
Gd2 Gd 0.52931(3) -0.43513(2) 1.34067(2) 0.03249(13) Uani 1 1 d . . . . .
Gd3 Gd 0.12075(3) -0.00352(2) 0.98796(2) 0.03415(13) Uani 1 1 d . . . . .
Gd4 Gd -0.00001(3) 0.10266(2) 1.09534(2) 0.03530(14) Uani 1 1 d . . . . .
O6 O 0.3998(4) -0.4799(3) 1.4229(4) 0.0445(17) Uani 1 1 d . . . . .
O15 O 0.1173(4) -0.1069(3) 0.9534(3) 0.0479(18) Uani 1 1 d . . . . .
O10 O 0.6793(5) -0.3947(4) 1.4607(4) 0.060(2) Uani 1 1 d . . . . .
O9 O 0.5619(5) -0.3147(4) 1.5355(4) 0.065(2) Uani 1 1 d . . . . .
O7 O 0.6718(5) -0.4660(4) 1.3015(4) 0.067(2) Uani 1 1 d . . . . .
O22 O -0.0165(5) -0.0006(4) 1.0677(4) 0.0504(19) Uani 1 1 d D . . . .
O11 O 0.5650(4) -0.4907(3) 1.4415(4) 0.0448(17) Uani 1 1 d D . . . .
O18 O 0.2615(5) -0.0333(4) 0.9771(5) 0.068(2) Uani 1 1 d . . . . .
O21 O -0.0390(6) 0.0238(4) 1.1997(5) 0.077(3) Uani 1 1 d . . . . .
O8 O 0.5952(5) -0.3408(4) 1.2607(4) 0.060(2) Uani 1 1 d . . . . .
O19 O 0.2008(5) 0.0415(4) 0.8737(4) 0.067(2) Uani 1 1 d . . . . .
O20 O -0.0958(5) 0.1579(4) 1.1713(4) 0.065(2) Uani 1 1 d . . . . .
C46 C 0.3307(6) -0.4407(5) 1.4340(5) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.1152(6) -0.3034(5) 1.4515(5) 0.063(3) Uani 1 1 d . . . . .
C90 C 0.1548(7) -0.1607(6) 0.9861(6) 0.049(3) Uani 1 1 d . . . . .
O13 O 0.0775(5) 0.1130(4) 0.9780(4) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.5335(9) -0.5604(6) 1.1698(6) 0.061(3) Uani 1 1 d . . . . .
N10 N 0.1175(6) -0.1086(5) 1.0863(5) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.4007(6) -0.3691(4) 1.3193(5) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.2607(7) -0.4517(5) 1.4935(6) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.259991 -0.490120 1.529639 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3280(7) -0.3815(5) 1.3782(5) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.3306(7) -0.3604(6) 1.6022(6) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.327748 -0.397610 1.640047 0.068 Uiso 1 1 calc R . . . .
C92 C 0.1780(7) -0.2240(6) 1.0992(6) 0.050(3) Uani 1 1 d . . . . .
O17 O 0.1338(5) 0.0443(4) 1.0808(4) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.5041(9) -0.8216(7) 0.8858(6) 0.136(5) Uani 1 1 d . . . . .
N2 N 0.5280(7) -0.4653(5) 1.2281(5) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.5403(8) -0.6564(5) 1.1110(5) 0.073(3) Uani 1 1 d . . . . .
N7 N 0.0172(6) 0.3542(5) 0.7970(5) 0.063(3) Uani 1 1 d . . . . .
C49 C 0.2580(7) -0.2829(6) 1.3277(6) 0.055(3) Uani 1 1 d . . . . .
H49 H 0.211098 -0.252954 1.329790 0.066 Uiso 1 1 calc R . . . .
N9 N 0.2382(7) -0.3377(6) 1.1122(6) 0.076(3) Uani 1 1 d . . . . .
C48 C 0.2552(7) -0.3379(5) 1.3861(5) 0.044(3) Uani 1 1 d . . . . .
C28 C 0.4736(8) -0.2470(5) 1.3680(6) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.519797 -0.244196 1.326849 0.069 Uiso 1 1 calc R . . . .
N4 N 0.3935(6) -0.3579(4) 1.5433(5) 0.049(2) Uani 1 1 d . . . . .
C44 C 0.1903(7) -0.4067(5) 1.5013(6) 0.049(3) Uani 1 1 d . . . . .
H44 H 0.144426 -0.415050 1.543025 0.059 Uiso 1 1 calc R . . . .
C98 C 0.5396(10) 0.0092(8) 1.3802(8) 0.084(4) Uani 1 1 d . . . . .
H98 H 0.554897 -0.028446 1.410622 0.101 Uiso 1 1 calc R . . . .
N3 N 0.2811(7) -0.1408(5) 1.4365(6) 0.073(3) Uani 1 1 d . . . . .
N11 N 0.3644(7) 0.0929(6) 1.2238(6) 0.070(3) Uani 1 1 d . . . . .
C109 C 0.2353(7) 0.1229(6) 1.1851(6) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.3369(7) -0.2478(5) 1.4925(6) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.5345(10) -0.6758(7) 1.2369(7) 0.086(5) Uani 1 1 d . . . . .
H10 H 0.537197 -0.723121 1.239122 0.103 Uiso 1 1 calc R . . . .
C33 C 0.2678(8) -0.3092(7) 1.6103(7) 0.069(4) Uani 1 1 d . . . . .
H33 H 0.223066 -0.313077 1.652490 0.082 Uiso 1 1 calc R . . . .
N12 N 0.1006(6) 0.1444(5) 1.1523(5) 0.057(3) Uani 1 1 d . . . . .
C87 C 0.2127(8) -0.2802(6) 1.0665(7) 0.064(3) Uani 1 1 d . . . . .
C71 C 0.0690(8) 0.2343(6) 0.8149(6) 0.064(3) Uani 1 1 d . . . . .
H71 H 0.080581 0.235071 0.767052 0.077 Uiso 1 1 calc R . . . .
C51 C 0.3978(8) -0.3147(6) 1.2679(6) 0.058(3) Uani 1 1 d . . . . .
H51 H 0.447072 -0.304703 1.228827 0.069 Uiso 1 1 calc R . . . .
C26 C 0.3455(8) -0.1936(5) 1.4321(6) 0.058(3) Uani 1 1 d . . . . .
N8 N 0.0148(7) 0.2243(5) 1.0292(5) 0.063(3) Uani 1 1 d . . . . .
C111 C 0.1451(10) 0.2145(8) 1.2220(8) 0.092(5) Uani 1 1 d . . . . .
H111 H 0.130997 0.249831 1.246430 0.111 Uiso 1 1 calc R . . . .
C112 C 0.0930(9) 0.1976(6) 1.1863(6) 0.067(3) Uani 1 1 d . U . . .
H112 H 0.045320 0.226036 1.184773 0.080 Uiso 1 1 calc R . . . .
C30 C 0.3961(7) -0.3030(5) 1.4867(6) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.5316(9) -0.6515(6) 1.2988(6) 0.073(4) Uani 1 1 d . . . . .
H11A H 0.533927 -0.682708 1.339939 0.088 Uiso 1 1 calc R . . . .
C72 C 0.0858(7) 0.1739(6) 0.8590(6) 0.055(3) Uani 1 1 d . . . . .
H72 H 0.109473 0.136212 0.840204 0.066 Uiso 1 1 calc R . . . .
C69 C -0.0105(8) 0.3530(6) 0.7457(7) 0.067(4) Uani 1 1 d . . . . .
H69 H -0.017322 0.310348 0.735965 0.081 Uiso 1 1 calc R . . . .
C95 C 0.1103(8) -0.1093(6) 1.1534(6) 0.060(3) Uani 1 1 d . U . . .
H95 H 0.089780 -0.070365 1.171268 0.072 Uiso 1 1 calc R . . . .
C89 C 0.1926(7) -0.2145(6) 0.9563(7) 0.063(3) Uani 1 1 d . . . . .
H89 H 0.197493 -0.212848 0.909135 0.076 Uiso 1 1 calc R . . . .
C73 C 0.0674(7) 0.1700(6) 0.9306(6) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.4333(11) -0.8151(8) 1.0063(10) 0.099(5) Uani 1 1 d . . . . .
H3 H 0.394478 -0.850470 1.011653 0.119 Uiso 1 1 calc R . . . .
C107 C 0.1909(8) 0.0537(6) 1.1132(6) 0.055(3) Uani 1 1 d . . . . .
C91 C 0.1499(7) -0.1648(5) 1.0582(6) 0.049(3) Uani 1 1 d . . . . .
O2 O 0.5157(5) -0.5545(4) 1.3515(4) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.5519(9) -0.7118(7) 0.9905(6) 0.068(4) Uani 1 1 d . . . . .
H6 H 0.591619 -0.676642 0.983823 0.081 Uiso 1 1 calc R . . . .
C115 C 0.3376(10) -0.0089(8) 0.8574(8) 0.093(5) Uani 1 1 d . . . . .
H115 H 0.389405 -0.015437 0.823756 0.111 Uiso 1 1 calc R . . . .
C17 C 0.5308(8) -0.4245(7) 1.1655(7) 0.076(4) Uani 1 1 d . U . . .
H17 H 0.526546 -0.377352 1.164193 0.091 Uiso 1 1 calc R . . . .
C77 C -0.0237(11) 0.3437(7) 1.0110(8) 0.088(5) Uani 1 1 d . . . . .
H77 H -0.041197 0.382220 1.030352 0.106 Uiso 1 1 calc R . . . .
C88 C 0.2239(8) -0.2720(6) 0.9958(8) 0.073(4) Uani 1 1 d . . . . .
H88 H 0.253467 -0.305818 0.973064 0.088 Uiso 1 1 calc R . . . .
C43 C 0.1875(7) -0.3502(6) 1.4485(6) 0.053(3) Uani 1 1 d . . . . .
C41 C -0.1418(10) -0.2068(9) 1.5890(8) 0.104(6) Uani 1 1 d . . . . .
H41 H -0.177988 -0.204487 1.633679 0.125 Uiso 1 1 calc R . . . .
C93 C 0.1682(8) -0.2242(7) 1.1700(7) 0.064(3) Uani 1 1 d . . . . .
H93 H 0.185276 -0.262440 1.198758 0.077 Uiso 1 1 calc R . . . .
C60 C 0.7192(8) -0.3374(7) 1.4294(7) 0.067(4) Uani 1 1 d . . . . .
C74 C 0.0362(8) 0.2290(6) 0.9583(6) 0.060(3) Uani 1 1 d . . . . .
C54 C 0.7414(8) -0.3725(8) 1.2120(8) 0.094(5) Uani 1 1 d . . . . .
H54 H 0.793086 -0.358493 1.176428 0.112 Uiso 1 1 calc R . . . .
C50 C 0.3271(7) -0.2725(6) 1.2686(6) 0.053(3) Uani 1 1 d . . . . .
H50 H 0.326744 -0.237614 1.229511 0.064 Uiso 1 1 calc R . . . .
O4 O 0.5124(4) -0.3609(3) 1.4192(4) 0.0502(19) Uani 1 1 d . . . . .
C100 C 0.4608(8) 0.0541(7) 1.2953(6) 0.058(3) Uani 1 1 d . . . . .
O16 O 0.6255(7) 0.0902(6) 1.4078(6) 0.112(4) Uani 1 1 d . . . . .
C75 C 0.0227(7) 0.2913(5) 0.9109(6) 0.051(3) Uani 1 1 d . . . . .
C106 C 0.2643(8) 0.0156(7) 1.1118(7) 0.072(4) Uani 1 1 d . . . . .
H106 H 0.276302 -0.018649 1.085862 0.087 Uiso 1 1 calc R . . . .
C27 C 0.4138(8) -0.1936(6) 1.3740(7) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.421382 -0.155855 1.335989 0.076 Uiso 1 1 calc R . . . .
C25 C 0.2560(8) -0.1172(6) 1.3819(8) 0.073(4) Uani 1 1 d . . . . .
H25 H 0.280222 -0.135873 1.342421 0.087 Uiso 1 1 calc R . . . .
C42 C 0.0661(8) -0.2935(6) 1.5100(7) 0.071(4) Uani 1 1 d . . . . .
H42 H 0.079302 -0.314829 1.551330 0.085 Uiso 1 1 calc R . . . .
C76 C -0.0071(8) 0.3492(6) 0.9406(7) 0.070(4) Uani 1 1 d . . . . .
H76 H -0.015375 0.390990 0.911789 0.084 Uiso 1 1 calc R . . . .
C29 C 0.4644(7) -0.3035(5) 1.4224(5) 0.044(3) Uani 1 1 d . . . . .
C104 C 0.3085(8) 0.0782(7) 1.1864(6) 0.063(3) Uani 1 1 d . . . . .
C39 C -0.0108(8) -0.2498(6) 1.5146(7) 0.067(4) Uani 1 1 d . . . . .
C116 C 0.2762(9) 0.0319(7) 0.8360(7) 0.079(4) Uani 1 1 d . . . . .
C110 C 0.2182(9) 0.1776(7) 1.2203(7) 0.072(4) Uani 1 1 d . . . . .
H110 H 0.257369 0.188328 1.242338 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4898(10) -0.7053(7) 1.1159(7) 0.082(4) Uani 1 1 d . . . . .
H8 H 0.451130 -0.724133 1.159850 0.098 Uiso 1 1 calc R . . . .
C119 C -0.1536(9) 0.1388(7) 1.2285(7) 0.075(4) Uani 1 1 d . . . . .
C78 C -0.0143(9) 0.2799(6) 1.0545(7) 0.070(4) Uani 1 1 d . . . . .
H78 H -0.029054 0.276379 1.103070 0.084 Uiso 1 1 calc R . . . .
C105 C 0.3226(8) 0.0267(7) 1.1484(7) 0.073(4) Uani 1 1 d . . . . .
H105 H 0.371367 -0.001103 1.147075 0.087 Uiso 1 1 calc R . . . .
C103 C 0.3991(8) 0.0424(7) 1.2585(7) 0.067(3) Uani 1 1 d . . . . .
H103 H 0.384433 -0.002696 1.260022 0.080 Uiso 1 1 calc R . . . .
C114 C 0.3268(8) -0.0408(7) 0.9260(9) 0.078(4) Uani 1 1 d . . . . .
C101 C 0.4963(9) 0.1183(7) 1.2867(8) 0.084(4) Uani 1 1 d . . . . .
H101 H 0.482354 0.155586 1.255090 0.101 Uiso 1 1 calc R . . . .
C19 C 0.0717(11) 0.0311(9) 1.3558(11) 0.103(5) Uani 1 1 d . U . . .
C66 C -0.0327(9) 0.4154(6) 0.7002(7) 0.069(4) Uani 1 1 d . . . . .
C15 C 0.5394(10) -0.5116(7) 1.1056(7) 0.087(5) Uani 1 1 d . . . . .
H15 H 0.543695 -0.526869 1.064670 0.104 Uiso 1 1 calc R . . . .
C120 C -0.1600(10) 0.0752(9) 1.2692(7) 0.097(5) Uani 1 1 d . . . . .
H120 H -0.206255 0.066235 1.310626 0.116 Uiso 1 1 calc R . . . .
C53 C 0.7371(8) -0.4385(7) 1.2527(8) 0.077(4) Uani 1 1 d . . . . .
C102 C 0.5514(10) 0.1284(8) 1.3236(9) 0.101(5) Uani 1 1 d . . . . .
H102 H 0.575454 0.172110 1.315885 0.122 Uiso 1 1 calc R . . . .
C94 C 0.1331(9) -0.1674(7) 1.1977(7) 0.073(4) Uani 1 1 d . . . . .
H94 H 0.124853 -0.168138 1.245115 0.088 Uiso 1 1 calc R . . . .
C108 C 0.1778(7) 0.1090(6) 1.1499(6) 0.056(3) Uani 1 1 d . . . . .
O3 O 0.0016(10) 0.0762(8) 1.3427(9) 0.169(5) Uani 1 1 d . U . . .
C7 C 0.5544(11) -0.7429(8) 0.9358(8) 0.090(5) Uani 1 1 d . . . . .
H7 H 0.597281 -0.729491 0.892800 0.108 Uiso 1 1 calc R . . . .
C12 C 0.5253(8) -0.5814(6) 1.2972(6) 0.057(3) Uani 1 1 d . . . . .
C121 C -0.1036(11) 0.0209(8) 1.2552(7) 0.091(5) Uani 1 1 d . . . . .
C55 C 0.6739(9) -0.3253(7) 1.2203(8) 0.080(4) Uani 1 1 d . . . . .
C99 C 0.4832(9) 0.0008(7) 1.3415(8) 0.081(4) Uani 1 1 d . . . . .
H99 H 0.460311 -0.043031 1.347658 0.097 Uiso 1 1 calc R . . . .
C2 C 0.4960(12) -0.7922(8) 0.9435(8) 0.089(5) Uani 1 1 d . . . . .
C59 C 0.6859(10) -0.2745(6) 1.4425(8) 0.083(4) Uani 1 1 d . . . . .
H59 H 0.716906 -0.234788 1.414306 0.099 Uiso 1 1 calc R . . . .
C70 C 0.0365(8) 0.2922(6) 0.8380(6) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.2725(9) -0.2536(6) 1.5561(7) 0.068(4) Uani 1 1 d . . . . .
H32 H 0.231481 -0.218816 1.561982 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4899(9) -0.7332(7) 1.0553(7) 0.069(4) Uani 1 1 d . . . . .
C58 C 0.6086(10) -0.2659(7) 1.4952(7) 0.079(4) Uani 1 1 d . . . . .
O12 O -0.0974(9) 0.5961(5) 0.5788(7) 0.133(5) Uani 1 1 d . . . . .
O5 O -0.2281(8) -0.1258(7) 1.5280(6) 0.141(5) Uani 1 1 d . . . . .
C61 C 0.8048(8) -0.3382(8) 1.3708(7) 0.095(5) Uani 1 1 d . . . . .
H61A H 0.821923 -0.385190 1.370198 0.143 Uiso 1 1 calc GR . . . .
H61B H 0.849415 -0.314136 1.379501 0.143 Uiso 1 1 calc GR . . . .
H61C H 0.796774 -0.315937 1.326056 0.143 Uiso 1 1 calc GR . . . .
C97 C 0.5718(9) 0.0744(8) 1.3723(8) 0.075(4) Uani 1 1 d . . . . .
C16 C 0.5389(12) -0.4427(8) 1.1037(7) 0.099(6) Uani 1 1 d . . . . .
H16 H 0.543879 -0.409807 1.062019 0.119 Uiso 1 1 calc R . . . .
C36 C -0.1592(10) -0.1701(8) 1.5295(9) 0.096(5) Uani 1 1 d . U . . .
C13 C 0.5287(8) -0.5347(6) 1.2304(6) 0.060(3) Uani 1 1 d . . . . .
C40 C -0.0692(10) -0.2472(8) 1.5808(8) 0.105(6) Uani 1 1 d . . . . .
H40 H -0.058197 -0.274301 1.620979 0.126 Uiso 1 1 calc R . . . .
C65 C -0.0229(10) 0.4794(7) 0.7113(8) 0.093(5) Uani 1 1 d . . . . .
H65 H -0.001114 0.482722 0.748072 0.112 Uiso 1 1 calc R . . . .
C118 C -0.2139(11) 0.1957(8) 1.2533(8) 0.122(7) Uani 1 1 d . . . . .
H11B H -0.179664 0.233600 1.253860 0.183 Uiso 1 1 calc GR . . . .
H11C H -0.251755 0.178004 1.300002 0.183 Uiso 1 1 calc GR . . . .
H11D H -0.248444 0.211298 1.221529 0.183 Uiso 1 1 calc GR . . . .
C38 C -0.0300(11) -0.2134(9) 1.4572(8) 0.130(8) Uani 1 1 d . . . . .
H38 H 0.005539 -0.216782 1.412594 0.156 Uiso 1 1 calc R . . . .
C86 C 0.2432(10) -0.3964(8) 1.0965(9) 0.095(5) Uani 1 1 d . U . . .
H86 H 0.233120 -0.401290 1.055055 0.114 Uiso 1 1 calc R . . . .
C22 C 0.1929(9) -0.0639(7) 1.3773(8) 0.082(4) Uani 1 1 d . U . . .
C64 C -0.0441(12) 0.5400(8) 0.6700(9) 0.110(6) Uani 1 1 d . . . . .
H64 H -0.035970 0.582797 0.678707 0.132 Uiso 1 1 calc R . . . .
C117 C 0.3006(12) 0.0693(10) 0.7596(8) 0.140(8) Uani 1 1 d . . . . .
H11E H 0.300929 0.037117 0.730660 0.210 Uiso 1 1 calc GR . . . .
H11F H 0.357592 0.089978 0.746462 0.210 Uiso 1 1 calc GR . . . .
H11G H 0.258745 0.104632 0.753009 0.210 Uiso 1 1 calc GR . . . .
C23 C 0.1626(11) -0.0497(8) 1.3188(9) 0.104(5) Uani 1 1 d . U . . .
H23 H 0.186576 -0.074758 1.284237 0.125 Uiso 1 1 calc R . . . .
C113 C 0.3980(10) -0.0875(10) 0.9486(10) 0.139(8) Uani 1 1 d . . . . .
H11H H 0.406591 -0.076346 0.989707 0.208 Uiso 1 1 calc GR . . . .
H11I H 0.451661 -0.080110 0.910763 0.208 Uiso 1 1 calc GR . . . .
H11J H 0.379933 -0.135030 0.959300 0.208 Uiso 1 1 calc GR . . . .
C9 C 0.5334(10) -0.6322(7) 1.1750(7) 0.075(4) Uani 1 1 d . . . . .
C4 C 0.4291(11) -0.7828(7) 1.0643(9) 0.094(5) Uani 1 1 d . . . . .
H4 H 0.385569 -0.795645 1.107098 0.113 Uiso 1 1 calc R . . . .
C83 C 0.2659(11) -0.4584(9) 1.1467(10) 0.103(5) Uani 1 1 d . U . . .
C57 C 0.5754(11) -0.1937(7) 1.5051(10) 0.117(6) Uani 1 1 d . . . . .
H57A H 0.522391 -0.184886 1.492039 0.176 Uiso 1 1 calc GR . . . .
H57B H 0.618825 -0.159491 1.475714 0.176 Uiso 1 1 calc GR . . . .
H57C H 0.564427 -0.191612 1.553704 0.176 Uiso 1 1 calc GR . . . .
C52 C 0.8174(10) -0.4796(9) 1.2428(11) 0.142(7) Uani 1 1 d . U . . .
H52A H 0.832491 -0.491462 1.286304 0.212 Uiso 1 1 calc GR . . . .
H52B H 0.864173 -0.452993 1.206565 0.212 Uiso 1 1 calc GR . . . .
H52C H 0.807762 -0.521025 1.229115 0.212 Uiso 1 1 calc GR . . . .
C63 C -0.0769(12) 0.5354(8) 0.6166(10) 0.108(6) Uani 1 1 d . . . . .
C37 C -0.1014(12) -0.1710(10) 1.4628(10) 0.126(6) Uani 1 1 d . U . . .
H37 H -0.111151 -0.143054 1.422496 0.152 Uiso 1 1 calc R . . . .
C56 C 0.6836(10) -0.2539(8) 1.1747(9) 0.118(6) Uani 1 1 d . U . . .
H56A H 0.636637 -0.245315 1.153753 0.177 Uiso 1 1 calc GR . . . .
H56B H 0.738352 -0.249650 1.138116 0.177 Uiso 1 1 calc GR . . . .
H56C H 0.682038 -0.220857 1.203024 0.177 Uiso 1 1 calc GR . . . .
C21 C 0.1593(12) -0.0297(9) 1.4271(11) 0.127(6) Uani 1 1 d . U . . .
H21 H 0.178055 -0.037468 1.467309 0.152 Uiso 1 1 calc R . . . .
C24 C 0.1015(13) -0.0031(11) 1.3071(11) 0.133(6) Uani 1 1 d . U . . .
H24 H 0.082499 0.003735 1.267099 0.160 Uiso 1 1 calc R . . . .
C96 C 0.6470(12) 0.0382(11) 1.4586(9) 0.135(7) Uani 1 1 d . . . . .
H96A H 0.668413 -0.000948 1.438475 0.202 Uiso 1 1 calc GR . . . .
H96B H 0.596025 0.024756 1.498181 0.202 Uiso 1 1 calc GR . . . .
H96C H 0.691366 0.055030 1.474043 0.202 Uiso 1 1 calc GR . . . .
C122 C -0.1081(12) -0.0495(9) 1.3065(9) 0.134(7) Uani 1 1 d . U . . .
H12A H -0.093508 -0.085269 1.280265 0.201 Uiso 1 1 calc GR . . . .
H12B H -0.166216 -0.057587 1.338295 0.201 Uiso 1 1 calc GR . . . .
H12C H -0.067529 -0.049740 1.333022 0.201 Uiso 1 1 calc GR . . . .
C84 C 0.2784(11) -0.4567(10) 1.2099(10) 0.114(6) Uani 1 1 d . U . . .
H84 H 0.279275 -0.413766 1.220789 0.137 Uiso 1 1 calc R . . . .
C67 C -0.0635(12) 0.4134(9) 0.6467(10) 0.116(6) Uani 1 1 d . U . . .
H67 H -0.069457 0.370505 0.637284 0.139 Uiso 1 1 calc R . . . .
C35 C -0.2881(11) -0.1233(10) 1.5947(10) 0.144(8) Uani 1 1 d . U . . .
H35A H -0.337572 -0.096373 1.587920 0.216 Uiso 1 1 calc GR . . . .
H35B H -0.260095 -0.102553 1.621116 0.216 Uiso 1 1 calc GR . . . .
H35C H -0.307225 -0.169395 1.620307 0.216 Uiso 1 1 calc GR . . . .
O14 O 0.3075(12) -0.6470(9) 1.2739(11) 0.198(7) Uani 1 1 d . U . . .
C68 C -0.0875(13) 0.4723(10) 0.6032(10) 0.126(6) Uani 1 1 d . U . . .
H68 H -0.109776 0.468475 0.566838 0.151 Uiso 1 1 calc R . . . .
C80 C 0.2933(13) -0.5753(12) 1.2311(13) 0.133(7) Uani 1 1 d . U . . .
C1 C 0.4553(16) -0.8826(9) 0.8933(11) 0.165(10) Uani 1 1 d . . . . .
H1A H 0.473642 -0.898353 0.849899 0.247 Uiso 1 1 calc GR . . . .
H1B H 0.394193 -0.872358 0.904212 0.247 Uiso 1 1 calc GR . . . .
H1C H 0.465495 -0.918028 0.930807 0.247 Uiso 1 1 calc GR . . . .
C20 C 0.0897(13) 0.0222(10) 1.4177(11) 0.132(6) Uani 1 1 d . U . . .
H20 H 0.061320 0.046386 1.452162 0.158 Uiso 1 1 calc DR . . . .
C85 C 0.2899(13) -0.5140(12) 1.2583(12) 0.145(7) Uani 1 1 d . U . . .
H85 H 0.294727 -0.513415 1.302624 0.174 Uiso 1 1 calc R . . . .
C62 C -0.1349(15) 0.5964(11) 0.5226(11) 0.167(9) Uani 1 1 d . U . . .
H62A H -0.102047 0.566715 0.493185 0.250 Uiso 1 1 calc GR . . . .
H62B H -0.133443 0.642581 0.494868 0.250 Uiso 1 1 calc GR . . . .
H62C H -0.194363 0.579997 0.542416 0.250 Uiso 1 1 calc GR . . . .
C82 C 0.2771(14) -0.5212(12) 1.1180(13) 0.152(8) Uani 1 1 d . U . . .
H82 H 0.274001 -0.522754 1.073356 0.183 Uiso 1 1 calc R . . . .
C18 C -0.0342(16) 0.1129(12) 1.3944(13) 0.194(11) Uani 1 1 d . U . . .
H18A H -0.079431 0.142053 1.382097 0.291 Uiso 1 1 calc GR . . . .
H18B H 0.010418 0.140890 1.398240 0.291 Uiso 1 1 calc DGR . . . .
H18C H -0.058476 0.081300 1.438871 0.291 Uiso 1 1 calc GR . . . .
C81 C 0.2939(14) -0.5816(12) 1.1700(14) 0.149(8) Uani 1 1 d . U . . .
H81 H 0.304962 -0.624404 1.157958 0.179 Uiso 1 1 calc R . . . .
C79 C 0.3005(18) -0.6419(15) 1.3436(15) 0.220(13) Uani 1 1 d . U . . .
H79A H 0.241498 -0.631088 1.366739 0.330 Uiso 1 1 calc GR . . . .
H79B H 0.339186 -0.605938 1.342171 0.330 Uiso 1 1 calc GR . . . .
H79C H 0.316129 -0.685038 1.369151 0.330 Uiso 1 1 calc GR . . . .
H22 H -0.020(4) -0.031(3) 1.106(2) 0.006(19) Uiso 1 1 d D . . . .
H11 H 0.564(17) -0.522(19) 1.478(11) 0.9(6) 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
Gd1 Gd1 3.7780(10) 2_648 ?
Gd1 Gd2 3.8028(8) . ?
Gd1 Gd2 3.4545(7) 2_648 ?
Gd1 O6 2.359(6) 2_648 ?
Gd1 O10 2.280(7) . ?
Gd1 O9 2.266(8) . ?
Gd1 O11 2.293(7) 2_648 ?
Gd1 O11 2.306(7) . ?
Gd1 N4 2.534(9) . ?
Gd1 O2 2.384(7) 2_648 ?
Gd1 O4 2.306(7) . ?
Gd2 O6 2.314(6) . ?
Gd2 O7 2.285(8) . ?
Gd2 O11 2.312(7) . ?
Gd2 O8 2.254(8) . ?
Gd2 N6 2.479(8) . ?
Gd2 N2 2.497(10) . ?
Gd2 O2 2.347(7) . ?
Gd2 O4 2.357(7) . ?
Gd3 Gd3 3.7550(10) 2_557 ?
Gd3 Gd4 3.4763(7) . ?
Gd3 Gd4 3.7873(8) 2_557 ?
Gd3 O15 2.324(7) . ?
Gd3 O22 2.319(7) . ?
Gd3 O22 2.270(7) 2_557 ?
Gd3 O18 2.261(7) . ?
Gd3 O19 2.290(7) . ?
Gd3 O13 2.362(7) . ?
Gd3 N10 2.532(9) . ?
Gd3 O17 2.358(8) . ?
Gd4 O15 2.362(7) 2_557 ?
Gd4 O22 2.293(8) . ?
Gd4 O21 2.270(8) . ?
Gd4 O20 2.262(8) . ?
Gd4 O13 2.304(7) . ?
Gd4 O17 2.355(8) . ?
Gd4 N12 2.512(10) . ?
Gd4 N8 2.471(10) . ?
O6 C46 1.313(11) . ?
O15 C90 1.339(11) . ?
O10 C60 1.272(13) . ?
O9 C58 1.234(14) . ?
O7 C53 1.255(13) . ?
O18 C114 1.268(14) . ?
O21 C121 1.276(15) . ?
O8 C55 1.293(14) . ?
O19 C116 1.255(13) . ?
O20 C119 1.246(13) . ?
C46 C45 1.365(13) . ?
C46 C47 1.447(13) . ?
N5 C43 1.443(13) . ?
N5 C42 1.265(14) . ?
C90 C89 1.371(14) . ?
C90 C91 1.428(15) . ?
O13 C73 1.348(12) . ?
C14 C15 1.420(16) . ?
C14 C13 1.416(15) . ?
C14 C9 1.405(16) . ?
N10 C95 1.331(13) . ?
N10 C91 1.375(13) . ?
N6 C47 1.385(12) . ?
N6 C51 1.333(12) . ?
C45 C44 1.397(14) . ?
C47 C48 1.407(13) . ?
C34 N4 1.308(13) . ?
C34 C33 1.394(15) . ?
C92 C87 1.430(16) . ?
C92 C91 1.416(14) . ?
C92 C93 1.399(15) . ?
O17 C107 1.319(13) . ?
O1 C2 1.392(16) . ?
O1 C1 1.43(2) . ?
N2 C17 1.335(14) . ?
N2 C13 1.367(14) . ?
N1 C8 1.265(16) . ?
N1 C9 1.458(15) . ?
N7 C69 1.255(15) . ?
N7 C70 1.398(13) . ?
C49 C48 1.413(14) . ?
C49 C50 1.353(15) . ?
N9 C87 1.425(14) . ?
N9 C86 1.270(17) . ?
C48 C43 1.383(14) . ?
C28 C27 1.394(15) . ?
C28 C29 1.364(14) . ?
N4 C30 1.386(13) . ?
C44 C43 1.375(14) . ?
C98 C99 1.400(18) . ?
C98 C97 1.377(18) . ?
N3 C26 1.430(14) . ?
N3 C25 1.273(15) . ?
N11 C104 1.415(14) . ?
N11 C103 1.290(15) . ?
C109 C104 1.436(16) . ?
C109 C110 1.402(15) . ?
C109 C108 1.395(15) . ?
C31 C26 1.415(15) . ?
C31 C30 1.414(13) . ?
C31 C32 1.378(15) . ?
C10 C11 1.433(16) . ?
C10 C9 1.361(17) . ?
C33 C32 1.361(16) . ?
N12 C112 1.369(14) . ?
N12 C108 1.384(13) . ?
C87 C88 1.364(17) . ?
C71 C72 1.392(15) . ?
C71 C70 1.359(16) . ?
C51 C50 1.373(14) . ?
C26 C27 1.350(16) . ?
N8 C74 1.360(13) . ?
N8 C78 1.327(13) . ?
C111 C112 1.355(17) . ?
C111 C110 1.345(17) . ?
C30 C29 1.436(14) . ?
C11 C12 1.384(15) . ?
C72 C73 1.379(15) . ?
C69 C66 1.465(15) . ?
C95 C94 1.399(15) . ?
C89 C88 1.403(15) . ?
C73 C74 1.417(15) . ?
C3 C2 1.37(2) . ?
C3 C4 1.45(2) . ?
C107 C106 1.361(15) . ?
C107 C108 1.436(15) . ?
O2 C12 1.298(12) . ?
C6 C7 1.377(17) . ?
C6 C5 1.384(16) . ?
C115 C116 1.353(18) . ?
C115 C114 1.356(18) . ?
C17 C16 1.350(17) . ?
C77 C76 1.354(17) . ?
C77 C78 1.402(16) . ?
C41 C36 1.360(19) . ?
C41 C40 1.369(17) . ?
C93 C94 1.390(16) . ?
C60 C59 1.382(17) . ?
C60 C61 1.527(17) . ?
C74 C75 1.437(14) . ?
C54 C53 1.375(17) . ?
C54 C55 1.390(18) . ?
O4 C29 1.343(11) . ?
C100 C103 1.460(16) . ?
C100 C101 1.378(17) . ?
C100 C99 1.358(16) . ?
O16 C97 1.364(15) . ?
O16 C96 1.393(18) . ?
C75 C76 1.412(15) . ?
C75 C70 1.428(15) . ?
C106 C105 1.409(16) . ?
C25 C22 1.433(17) . ?
C42 C39 1.463(16) . ?
C104 C105 1.387(16) . ?
C39 C40 1.401(17) . ?
C39 C38 1.337(18) . ?
C116 C117 1.503(18) . ?
C8 C5 1.459(18) . ?
C119 C120 1.334(18) . ?
C119 C118 1.522(17) . ?
C114 C113 1.542(19) . ?
C101 C102 1.365(18) . ?
C19 O3 1.449(19) . ?
C19 C24 1.29(2) . ?
C19 C20 1.34(2) . ?
C66 C65 1.366(18) . ?
C66 C67 1.330(19) . ?
C15 C16 1.361(18) . ?
C120 C121 1.394(19) . ?
C53 C52 1.474(18) . ?
C102 C97 1.384(18) . ?
O3 C18 1.38(2) . ?
C7 C2 1.342(19) . ?
C12 C13 1.448(16) . ?
C121 C122 1.53(2) . ?
C55 C56 1.496(18) . ?
C59 C58 1.408(18) . ?
C5 C4 1.369(18) . ?
C58 C57 1.539(17) . ?
O12 C63 1.358(16) . ?
O12 C62 1.439(19) . ?
O5 C36 1.379(16) . ?
O5 C35 1.420(18) . ?
C36 C37 1.40(2) . ?
C65 C64 1.392(17) . ?
C38 C37 1.378(19) . ?
C86 C83 1.51(2) . ?
C22 C23 1.379(19) . ?
C22 C21 1.31(2) . ?
C64 C63 1.36(2) . ?
C23 C24 1.35(2) . ?
C83 C84 1.36(2) . ?
C83 C82 1.47(2) . ?
C63 C68 1.37(2) . ?
C21 C20 1.50(2) . ?
C84 C85 1.37(2) . ?
C67 C68 1.41(2) . ?
O14 C80 1.54(2) . ?
O14 C79 1.41(3) . ?
C80 C85 1.44(3) . ?
C80 C81 1.27(3) . ?
C82 C81 1.48(3) . ?

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
Gd1 Gd1 Gd2 54.216(14) 2_648 . ?
Gd2 Gd1 Gd1 63.257(16) 2_648 2_648 ?
Gd2 Gd1 Gd2 117.474(16) 2_648 . ?
O6 Gd1 Gd1 71.72(18) 2_648 2_648 ?
O6 Gd1 Gd2 41.82(16) 2_648 2_648 ?
O6 Gd1 Gd2 111.43(17) 2_648 . ?
O6 Gd1 N4 139.4(3) 2_648 . ?
O6 Gd1 O2 66.9(2) 2_648 2_648 ?
O10 Gd1 Gd1 110.6(2) . 2_648 ?
O10 Gd1 Gd2 81.0(2) . . ?
O10 Gd1 Gd2 123.82(18) . 2_648 ?
O10 Gd1 O6 82.2(2) . 2_648 ?
O10 Gd1 O11 77.7(3) . . ?
O10 Gd1 O11 142.5(2) . 2_648 ?
O10 Gd1 N4 136.3(3) . . ?
O10 Gd1 O2 123.2(3) . 2_648 ?
O10 Gd1 O4 82.9(3) . . ?
O9 Gd1 Gd1 167.2(2) . 2_648 ?
O9 Gd1 Gd2 116.5(2) . . ?
O9 Gd1 Gd2 125.2(2) . 2_648 ?
O9 Gd1 O6 121.1(3) . 2_648 ?
O9 Gd1 O10 73.7(3) . . ?
O9 Gd1 O11 143.5(3) . 2_648 ?
O9 Gd1 O11 143.0(3) . . ?
O9 Gd1 N4 71.9(3) . . ?
O9 Gd1 O2 83.1(3) . 2_648 ?
O9 Gd1 O4 83.2(3) . . ?
O11 Gd1 Gd1 34.87(17) 2_648 2_648 ?
O11 Gd1 Gd1 34.65(16) . 2_648 ?
O11 Gd1 Gd2 34.63(16) . . ?
O11 Gd1 Gd2 82.19(17) 2_648 . ?
O11 Gd1 Gd2 90.35(16) . 2_648 ?
O11 Gd1 Gd2 41.62(17) 2_648 2_648 ?
O11 Gd1 O6 76.9(2) . 2_648 ?
O11 Gd1 O6 73.2(2) 2_648 2_648 ?
O11 Gd1 O11 69.5(3) 2_648 . ?
O11 Gd1 N4 77.0(3) 2_648 . ?
O11 Gd1 N4 117.4(3) . . ?
O11 Gd1 O2 133.0(2) . 2_648 ?
O11 Gd1 O2 72.1(3) 2_648 2_648 ?
O11 Gd1 O4 102.0(2) 2_648 . ?
O11 Gd1 O4 70.2(2) . . ?
N4 Gd1 Gd1 98.3(2) . 2_648 ?
N4 Gd1 Gd2 90.9(2) . . ?
N4 Gd1 Gd2 98.0(2) . 2_648 ?
O2 Gd1 Gd1 103.29(18) 2_648 2_648 ?
O2 Gd1 Gd2 153.67(19) 2_648 . ?
O2 Gd1 Gd2 42.67(17) 2_648 2_648 ?
O2 Gd1 N4 78.1(3) 2_648 . ?
O4 Gd1 Gd1 85.39(18) . 2_648 ?
O4 Gd1 Gd2 143.59(18) . 2_648 ?
O4 Gd1 Gd2 35.81(17) . . ?
O4 Gd1 O6 146.0(2) . 2_648 ?
O4 Gd1 N4 67.1(3) . . ?
O4 Gd1 O2 145.0(2) . 2_648 ?
Gd1 Gd2 Gd1 62.527(16) 2_648 . ?
O6 Gd2 Gd1 42.83(15) . 2_648 ?
O6 Gd2 Gd1 71.56(18) . . ?
O6 Gd2 N6 67.8(2) . . ?
O6 Gd2 N2 105.5(3) . . ?
O6 Gd2 O2 68.2(2) . . ?
O6 Gd2 O4 80.7(2) . . ?
O7 Gd2 Gd1 95.8(2) . . ?
O7 Gd2 Gd1 96.8(2) . 2_648 ?
O7 Gd2 O6 139.4(3) . . ?
O7 Gd2 O11 74.9(3) . . ?
O7 Gd2 N6 150.4(3) . . ?
O7 Gd2 N2 80.5(3) . . ?
O7 Gd2 O2 78.2(3) . . ?
O7 Gd2 O4 111.2(3) . . ?
O11 Gd2 Gd1 34.51(16) . . ?
O11 Gd2 Gd1 41.19(17) . 2_648 ?
O11 Gd2 O6 73.7(2) . . ?
O11 Gd2 N6 133.8(3) . . ?
O11 Gd2 N2 136.0(3) . . ?
O11 Gd2 O2 72.4(3) . . ?
O11 Gd2 O4 69.2(2) . . ?
O8 Gd2 Gd1 168.3(2) . 2_648 ?
O8 Gd2 Gd1 108.9(2) . . ?
O8 Gd2 O6 144.9(2) . . ?
O8 Gd2 O7 75.5(3) . . ?
O8 Gd2 O11 127.3(3) . . ?
O8 Gd2 N6 79.2(3) . . ?
O8 Gd2 N2 78.9(3) . . ?
O8 Gd2 O2 139.9(3) . . ?
O8 Gd2 O4 82.4(3) . . ?
N6 Gd2 Gd1 106.9(2) . . ?
N6 Gd2 Gd1 110.3(2) . 2_648 ?
N6 Gd2 N2 79.8(3) . . ?
N2 Gd2 Gd1 108.8(2) . 2_648 ?
N2 Gd2 Gd1 170.3(2) . . ?
O2 Gd2 Gd1 103.38(18) . . ?
O2 Gd2 Gd1 43.52(18) . 2_648 ?
O2 Gd2 N6 113.5(3) . . ?
O2 Gd2 N2 67.2(3) . . ?
O2 Gd2 O4 135.9(2) . . ?
O4 Gd2 Gd1 92.48(16) . 2_648 ?
O4 Gd2 Gd1 34.93(15) . . ?
O4 Gd2 N6 80.1(3) . . ?
O4 Gd2 N2 154.7(3) . . ?
Gd3 Gd3 Gd4 54.887(15) 2_557 2_557 ?
Gd4 Gd3 Gd3 63.028(16) . 2_557 ?
Gd4 Gd3 Gd4 117.916(16) . 2_557 ?
O15 Gd3 Gd3 86.35(17) . 2_557 ?
O15 Gd3 Gd4 143.90(17) . . ?
O15 Gd3 Gd4 36.42(16) . 2_557 ?
O15 Gd3 O13 147.5(2) . . ?
O15 Gd3 N10 67.2(3) . . ?
O15 Gd3 O17 143.5(2) . . ?
O22 Gd3 Gd3 34.65(17) . 2_557 ?
O22 Gd3 Gd3 35.51(18) 2_557 2_557 ?
O22 Gd3 Gd4 91.32(18) 2_557 . ?
O22 Gd3 Gd4 83.07(19) . 2_557 ?
O22 Gd3 Gd4 34.08(18) 2_557 2_557 ?
O22 Gd3 Gd4 40.79(19) . . ?
O22 Gd3 O15 103.1(3) . . ?
O22 Gd3 O15 70.3(2) 2_557 . ?
O22 Gd3 O22 70.2(3) 2_557 . ?
O22 Gd3 O19 79.7(3) 2_557 . ?
O22 Gd3 O13 78.1(3) 2_557 . ?
O22 Gd3 O13 71.9(2) . . ?
O22 Gd3 N10 76.1(3) . . ?
O22 Gd3 N10 116.5(3) 2_557 . ?
O22 Gd3 O17 133.8(3) 2_557 . ?
O22 Gd3 O17 71.0(3) . . ?
O18 Gd3 Gd3 167.3(2) . 2_557 ?
O18 Gd3 Gd4 115.6(2) . 2_557 ?
O18 Gd3 Gd4 125.7(2) . . ?
O18 Gd3 O15 82.0(3) . . ?
O18 Gd3 O22 144.5(3) . . ?
O18 Gd3 O22 141.5(3) . 2_557 ?
O18 Gd3 O19 72.4(3) . . ?
O18 Gd3 O13 121.2(3) . . ?
O18 Gd3 N10 73.7(3) . . ?
O18 Gd3 O17 84.0(3) . . ?
O19 Gd3 Gd3 112.4(2) . 2_557 ?
O19 Gd3 Gd4 84.5(2) . 2_557 ?
O19 Gd3 Gd4 121.0(2) . . ?
O19 Gd3 O15 87.0(3) . . ?
O19 Gd3 O22 142.2(3) . . ?
O19 Gd3 O13 80.2(3) . . ?
O19 Gd3 N10 139.6(3) . . ?
O19 Gd3 O17 120.3(3) . . ?
O13 Gd3 Gd3 71.55(18) . 2_557 ?
O13 Gd3 Gd4 112.14(19) . 2_557 ?
O13 Gd3 Gd4 41.20(17) . . ?
O13 Gd3 N10 137.3(3) . . ?
N10 Gd3 Gd3 96.99(19) . 2_557 ?
N10 Gd3 Gd4 96.5(2) . . ?
N10 Gd3 Gd4 91.0(2) . 2_557 ?
O17 Gd3 Gd3 102.54(19) . 2_557 ?
O17 Gd3 Gd4 153.2(2) . 2_557 ?
O17 Gd3 Gd4 42.45(18) . . ?
O17 Gd3 O13 66.7(3) . . ?
O17 Gd3 N10 76.6(3) . . ?
Gd3 Gd4 Gd3 62.083(17) . 2_557 ?
O15 Gd4 Gd3 92.53(16) 2_557 . ?
O15 Gd4 Gd3 35.73(16) 2_557 2_557 ?
O15 Gd4 N12 157.2(3) 2_557 . ?
O15 Gd4 N8 80.5(3) 2_557 . ?
O22 Gd4 Gd3 33.70(17) . 2_557 ?
O22 Gd4 Gd3 41.36(18) . . ?
O22 Gd4 O15 69.2(2) . 2_557 ?
O22 Gd4 O13 73.5(2) . . ?
O22 Gd4 O17 71.5(3) . . ?
O22 Gd4 N12 133.4(3) . . ?
O22 Gd4 N8 134.1(3) . . ?
O21 Gd4 Gd3 92.1(2) . 2_557 ?
O21 Gd4 Gd3 99.0(2) . . ?
O21 Gd4 O15 106.4(3) . 2_557 ?
O21 Gd4 O22 74.0(3) . . ?
O21 Gd4 O13 141.5(3) . . ?
O21 Gd4 O17 82.8(3) . . ?
O21 Gd4 N12 82.2(3) . . ?
O21 Gd4 N8 149.8(3) . . ?
O20 Gd4 Gd3 170.5(2) . . ?
O20 Gd4 Gd3 110.3(2) . 2_557 ?
O20 Gd4 O15 82.3(3) . 2_557 ?
O20 Gd4 O22 129.2(3) . . ?
O20 Gd4 O21 75.1(3) . . ?
O20 Gd4 O13 143.0(3) . . ?
O20 Gd4 O17 141.4(3) . . ?
O20 Gd4 N12 79.6(3) . . ?
O20 Gd4 N8 76.9(3) . . ?
O13 Gd4 Gd3 71.33(19) . 2_557 ?
O13 Gd4 Gd3 42.49(17) . . ?
O13 Gd4 O15 80.5(2) . 2_557 ?
O13 Gd4 O17 67.7(3) . . ?
O13 Gd4 N12 106.2(3) . . ?
O13 Gd4 N8 68.0(3) . . ?
O17 Gd4 Gd3 42.52(19) . . ?
O17 Gd4 Gd3 101.70(19) . 2_557 ?
O17 Gd4 O15 134.9(2) . 2_557 ?
O17 Gd4 N12 66.2(3) . . ?
O17 Gd4 N8 113.5(3) . . ?
N12 Gd4 Gd3 167.1(2) . 2_557 ?
N12 Gd4 Gd3 107.2(2) . . ?
N8 Gd4 Gd3 110.2(2) . . ?
N8 Gd4 Gd3 108.0(2) . 2_557 ?
N8 Gd4 N12 82.0(3) . . ?
Gd2 O6 Gd1 95.3(2) . 2_648 ?
C46 O6 Gd1 142.0(6) . 2_648 ?
C46 O6 Gd2 119.9(6) . . ?
Gd3 O15 Gd4 107.8(2) . 2_557 ?
C90 O15 Gd3 115.9(6) . . ?
C90 O15 Gd4 130.8(7) . 2_557 ?
C60 O10 Gd1 132.3(8) . . ?
C58 O9 Gd1 132.1(8) . . ?
C53 O7 Gd2 134.1(8) . . ?
Gd3 O22 Gd3 109.8(3) 2_557 . ?
Gd3 O22 Gd4 112.2(3) 2_557 . ?
Gd4 O22 Gd3 97.8(3) . . ?
Gd1 O11 Gd1 110.5(3) 2_648 . ?
Gd1 O11 Gd2 110.9(3) . . ?
Gd1 O11 Gd2 97.2(3) 2_648 . ?
C114 O18 Gd3 134.6(9) . . ?
C121 O21 Gd4 131.7(9) . . ?
C55 O8 Gd2 134.9(8) . . ?
C116 O19 Gd3 134.7(9) . . ?
C119 O20 Gd4 134.5(9) . . ?
O6 C46 C45 125.5(9) . . ?
O6 C46 C47 117.1(9) . . ?
C45 C46 C47 117.3(9) . . ?
C42 N5 C43 121.2(11) . . ?
O15 C90 C89 124.2(10) . . ?
O15 C90 C91 117.9(9) . . ?
C89 C90 C91 117.8(10) . . ?
Gd4 O13 Gd3 96.3(3) . . ?
C73 O13 Gd3 142.2(7) . . ?
C73 O13 Gd4 119.0(6) . . ?
C13 C14 C15 117.7(11) . . ?
C9 C14 C15 122.7(11) . . ?
C9 C14 C13 119.5(11) . . ?
C95 N10 Gd3 127.1(8) . . ?
C95 N10 C91 120.4(9) . . ?
C91 N10 Gd3 110.0(7) . . ?
C47 N6 Gd2 112.4(6) . . ?
C51 N6 Gd2 128.9(7) . . ?
C51 N6 C47 116.7(9) . . ?
C46 C45 C44 121.7(10) . . ?
N6 C47 C46 116.9(9) . . ?
N6 C47 C48 122.9(9) . . ?
C48 C47 C46 120.1(9) . . ?
N4 C34 C33 122.3(11) . . ?
C91 C92 C87 118.4(11) . . ?
C93 C92 C87 124.2(11) . . ?
C93 C92 C91 117.4(11) . . ?
Gd4 O17 Gd3 95.0(3) . . ?
C107 O17 Gd3 141.5(7) . . ?
C107 O17 Gd4 122.6(7) . . ?
C2 O1 C1 120.8(16) . . ?
C17 N2 Gd2 130.2(9) . . ?
C17 N2 C13 115.2(11) . . ?
C13 N2 Gd2 114.5(7) . . ?
C8 N1 C9 117.5(12) . . ?
C69 N7 C70 119.6(11) . . ?
C50 C49 C48 121.7(10) . . ?
C86 N9 C87 118.4(13) . . ?
C47 C48 C49 115.6(10) . . ?
C43 C48 C47 120.0(9) . . ?
C43 C48 C49 124.4(10) . . ?
C29 C28 C27 120.1(11) . . ?
C34 N4 Gd1 129.1(8) . . ?
C34 N4 C30 118.5(9) . . ?
C30 N4 Gd1 110.6(7) . . ?
C43 C44 C45 121.2(10) . . ?
C97 C98 C99 118.8(13) . . ?
C25 N3 C26 117.4(12) . . ?
C103 N11 C104 119.1(12) . . ?
C110 C109 C104 122.3(11) . . ?
C108 C109 C104 118.1(11) . . ?
C108 C109 C110 119.5(10) . . ?
C30 C31 C26 117.9(10) . . ?
C32 C31 C26 125.6(11) . . ?
C32 C31 C30 116.5(10) . . ?
C9 C10 C11 122.4(12) . . ?
C32 C33 C34 119.5(11) . . ?
C112 N12 Gd4 131.0(8) . . ?
C112 N12 C108 112.3(10) . . ?
C108 N12 Gd4 116.8(7) . . ?
N9 C87 C92 114.2(12) . . ?
C88 C87 C92 118.5(10) . . ?
C88 C87 N9 127.1(12) . . ?
C70 C71 C72 123.5(11) . . ?
N6 C51 C50 124.4(11) . . ?
C31 C26 N3 117.6(11) . . ?
C27 C26 N3 123.4(11) . . ?
C27 C26 C31 119.0(11) . . ?
C74 N8 Gd4 111.5(8) . . ?
C78 N8 Gd4 127.3(8) . . ?
C78 N8 C74 119.1(10) . . ?
C110 C111 C112 116.7(13) . . ?
C111 C112 N12 129.0(12) . . ?
N4 C30 C31 122.0(10) . . ?
N4 C30 C29 116.6(9) . . ?
C31 C30 C29 121.4(9) . . ?
C12 C11 C10 119.7(12) . . ?
C73 C72 C71 120.2(11) . . ?
N7 C69 C66 123.2(13) . . ?
N10 C95 C94 121.2(12) . . ?
C90 C89 C88 121.0(12) . . ?
O13 C73 C72 124.6(10) . . ?
O13 C73 C74 115.7(10) . . ?
C72 C73 C74 119.6(10) . . ?
C2 C3 C4 118.2(14) . . ?
O17 C107 C106 123.9(11) . . ?
O17 C107 C108 118.8(10) . . ?
C106 C107 C108 117.2(11) . . ?
N10 C91 C90 117.4(9) . . ?
N10 C91 C92 121.2(10) . . ?
C92 C91 C90 121.4(10) . . ?
Gd2 O2 Gd1 93.8(3) . 2_648 ?
C12 O2 Gd1 143.1(7) . 2_648 ?
C12 O2 Gd2 122.2(7) . . ?
C7 C6 C5 119.6(13) . . ?
C116 C115 C114 122.8(13) . . ?
N2 C17 C16 128.5(14) . . ?
C76 C77 C78 119.7(12) . . ?
C87 C88 C89 122.4(12) . . ?
C48 C43 N5 116.1(10) . . ?
C44 C43 N5 124.3(10) . . ?
C44 C43 C48 119.6(10) . . ?
C36 C41 C40 117.7(14) . . ?
C94 C93 C92 120.3(11) . . ?
O10 C60 C59 123.1(12) . . ?
O10 C60 C61 117.9(12) . . ?
C59 C60 C61 118.8(12) . . ?
N8 C74 C73 119.6(10) . . ?
N8 C74 C75 121.4(11) . . ?
C73 C74 C75 118.9(10) . . ?
C53 C54 C55 124.7(12) . . ?
C49 C50 C51 118.4(10) . . ?
Gd1 O4 Gd2 109.3(3) . . ?
C29 O4 Gd1 117.2(6) . . ?
C29 O4 Gd2 128.7(6) . . ?
C101 C100 C103 122.6(12) . . ?
C99 C100 C103 119.9(13) . . ?
C99 C100 C101 117.5(12) . . ?
C97 O16 C96 118.8(13) . . ?
C76 C75 C74 117.0(10) . . ?
C76 C75 C70 123.0(10) . . ?
C70 C75 C74 120.0(10) . . ?
C107 C106 C105 121.9(12) . . ?
C26 C27 C28 123.5(12) . . ?
N3 C25 C22 124.4(14) . . ?
N5 C42 C39 122.1(12) . . ?
C77 C76 C75 120.0(11) . . ?
C28 C29 C30 117.8(10) . . ?
O4 C29 C28 124.8(10) . . ?
O4 C29 C30 117.4(9) . . ?
N11 C104 C109 116.6(11) . . ?
C105 C104 N11 124.5(12) . . ?
C105 C104 C109 118.8(11) . . ?
C40 C39 C42 120.0(13) . . ?
C38 C39 C42 122.2(12) . . ?
C38 C39 C40 117.8(13) . . ?
O19 C116 C115 126.2(14) . . ?
O19 C116 C117 117.0(14) . . ?
C115 C116 C117 116.8(13) . . ?
C111 C110 C109 119.8(12) . . ?
N1 C8 C5 122.4(13) . . ?
O20 C119 C120 124.2(13) . . ?
O20 C119 C118 114.8(12) . . ?
C120 C119 C118 120.8(12) . . ?
N8 C78 C77 122.6(12) . . ?
C104 C105 C106 121.1(12) . . ?
N11 C103 C100 121.9(12) . . ?
O18 C114 C115 124.6(13) . . ?
O18 C114 C113 113.8(14) . . ?
C115 C114 C113 121.5(13) . . ?
C102 C101 C100 121.6(14) . . ?
C24 C19 O3 111.5(19) . . ?
C24 C19 C20 128(2) . . ?
C20 C19 O3 120(2) . . ?
C65 C66 C69 121.0(12) . . ?
C67 C66 C69 122.7(14) . . ?
C67 C66 C65 116.2(13) . . ?
C16 C15 C14 120.3(12) . . ?
C119 C120 C121 125.9(13) . . ?
O7 C53 C54 125.7(12) . . ?
O7 C53 C52 116.0(13) . . ?
C54 C53 C52 118.1(13) . . ?
C101 C102 C97 120.7(14) . . ?
C93 C94 C95 119.4(12) . . ?
C109 C108 C107 122.6(10) . . ?
N12 C108 C109 122.3(11) . . ?
N12 C108 C107 115.0(10) . . ?
C18 O3 C19 113.9(19) . . ?
C2 C7 C6 121.3(15) . . ?
C11 C12 C13 118.0(11) . . ?
O2 C12 C11 124.6(11) . . ?
O2 C12 C13 117.4(10) . . ?
O21 C121 C120 124.9(14) . . ?
O21 C121 C122 110.8(14) . . ?
C120 C121 C122 124.2(14) . . ?
O8 C55 C54 124.0(12) . . ?
O8 C55 C56 113.7(12) . . ?
C54 C55 C56 121.8(13) . . ?
C100 C99 C98 122.5(13) . . ?
C3 C2 O1 121.0(16) . . ?
C7 C2 O1 117.5(15) . . ?
C7 C2 C3 121.5(15) . . ?
C60 C59 C58 125.0(12) . . ?
N7 C70 C75 115.7(11) . . ?
C71 C70 N7 126.7(11) . . ?
C71 C70 C75 117.6(10) . . ?
C33 C32 C31 121.1(11) . . ?
C6 C5 C8 121.0(13) . . ?
C4 C5 C6 120.3(13) . . ?
C4 C5 C8 118.6(13) . . ?
O9 C58 C59 123.3(12) . . ?
O9 C58 C57 115.3(13) . . ?
C59 C58 C57 121.4(13) . . ?
C63 O12 C62 120.0(14) . . ?
C36 O5 C35 115.7(13) . . ?
C98 C97 C102 118.8(13) . . ?
O16 C97 C98 124.9(14) . . ?
O16 C97 C102 116.2(13) . . ?
C17 C16 C15 116.5(13) . . ?
C41 C36 O5 125.4(15) . . ?
C41 C36 C37 120.4(15) . . ?
O5 C36 C37 114.0(15) . . ?
C14 C13 C12 120.7(11) . . ?
N2 C13 C14 121.7(11) . . ?
N2 C13 C12 117.6(11) . . ?
C41 C40 C39 123.1(14) . . ?
C66 C65 C64 123.0(14) . . ?
C39 C38 C37 121.1(15) . . ?
N9 C86 C83 118.7(16) . . ?
C23 C22 C25 118.4(15) . . ?
C21 C22 C25 123.6(16) . . ?
C21 C22 C23 118.0(16) . . ?
C63 C64 C65 118.7(15) . . ?
C24 C23 C22 126.2(19) . . ?
C14 C9 N1 117.7(11) . . ?
C10 C9 C14 119.5(12) . . ?
C10 C9 N1 122.6(12) . . ?
C5 C4 C3 119.1(15) . . ?
C84 C83 C86 124.8(17) . . ?
C84 C83 C82 123.1(18) . . ?
C82 C83 C86 112.1(18) . . ?
O12 C63 C64 116.0(14) . . ?
O12 C63 C68 123.6(16) . . ?
C64 C63 C68 120.5(15) . . ?
C38 C37 C36 119.7(16) . . ?
C22 C21 C20 118.5(19) . . ?
C19 C24 C23 114(2) . . ?
C83 C84 C85 124(2) . . ?
C66 C67 C68 124.1(18) . . ?
C79 O14 C80 109(2) . . ?
C63 C68 C67 117.5(17) . . ?
C85 C80 O14 122(2) . . ?
C81 C80 O14 108(2) . . ?
C81 C80 C85 130(2) . . ?
C19 C20 C21 115(2) . . ?
C84 C85 C80 111(2) . . ?
C83 C82 C81 111(2) . . ?
C80 C81 C82 120(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 O6 C46 C45 -2.8(19) 2_648 . . . ?
Gd1 O6 C46 C47 178.0(7) 2_648 . . . ?
Gd1 O10 C60 C59 18.1(19) . . . . ?
Gd1 O10 C60 C61 -157.4(9) . . . . ?
Gd1 O9 C58 C59 -29(2) . . . . ?
Gd1 O9 C58 C57 149.7(10) . . . . ?
Gd1 N4 C30 C31 -161.2(9) . . . . ?
Gd1 N4 C30 C29 16.3(11) . . . . ?
Gd1 O2 C12 C11 -25(2) 2_648 . . . ?
Gd1 O2 C12 C13 154.5(9) 2_648 . . . ?
Gd1 O4 C29 C28 149.7(9) . . . . ?
Gd1 O4 C29 C30 -33.2(12) . . . . ?
Gd2 O6 C46 C45 -158.5(9) . . . . ?
Gd2 O6 C46 C47 22.3(12) . . . . ?
Gd2 O7 C53 C54 9(2) . . . . ?
Gd2 O7 C53 C52 -175.9(12) . . . . ?
Gd2 O8 C55 C54 7(2) . . . . ?
Gd2 O8 C55 C56 179.1(10) . . . . ?
Gd2 N6 C47 C46 -14.8(11) . . . . ?
Gd2 N6 C47 C48 162.8(9) . . . . ?
Gd2 N6 C51 C50 -165.2(9) . . . . ?
Gd2 N2 C17 C16 172.6(13) . . . . ?
Gd2 N2 C13 C14 -176.1(9) . . . . ?
Gd2 N2 C13 C12 3.3(14) . . . . ?
Gd2 O2 C12 C11 169.4(10) . . . . ?
Gd2 O2 C12 C13 -11.2(15) . . . . ?
Gd2 O4 C29 C28 -57.7(14) . . . . ?
Gd2 O4 C29 C30 119.4(9) . . . . ?
Gd3 O15 C90 C89 -151.0(9) . . . . ?
Gd3 O15 C90 C91 33.4(12) . . . . ?
Gd3 O18 C114 C115 25(2) . . . . ?
Gd3 O18 C114 C113 -157.8(11) . . . . ?
Gd3 O19 C116 C115 -5(2) . . . . ?
Gd3 O19 C116 C117 174.8(11) . . . . ?
Gd3 O13 C73 C72 -1.1(19) . . . . ?
Gd3 O13 C73 C74 179.4(8) . . . . ?
Gd3 N10 C95 C94 -162.1(9) . . . . ?
Gd3 N10 C91 C90 -17.3(11) . . . . ?
Gd3 N10 C91 C92 162.1(8) . . . . ?
Gd3 O17 C107 C106 -21(2) . . . . ?
Gd3 O17 C107 C108 155.9(8) . . . . ?
Gd4 O15 C90 C89 58.6(14) 2_557 . . . ?
Gd4 O15 C90 C91 -116.9(9) 2_557 . . . ?
Gd4 O21 C121 C120 -12(3) . . . . ?
Gd4 O21 C121 C122 170.5(10) . . . . ?
Gd4 O20 C119 C120 16(2) . . . . ?
Gd4 O20 C119 C118 -168.6(10) . . . . ?
Gd4 O13 C73 C72 -158.1(9) . . . . ?
Gd4 O13 C73 C74 22.4(13) . . . . ?
Gd4 O17 C107 C106 172.9(10) . . . . ?
Gd4 O17 C107 C108 -9.9(14) . . . . ?
Gd4 N12 C112 C111 173.3(12) . . . . ?
Gd4 N12 C108 C109 -174.0(9) . . . . ?
Gd4 N12 C108 C107 1.5(13) . . . . ?
Gd4 N8 C74 C73 -15.2(14) . . . . ?
Gd4 N8 C74 C75 160.8(9) . . . . ?
Gd4 N8 C78 C77 -162.4(11) . . . . ?
O6 C46 C45 C44 179.0(10) . . . . ?
O6 C46 C47 N6 -3.3(15) . . . . ?
O6 C46 C47 C48 179.0(10) . . . . ?
O15 C90 C89 C88 -174.5(11) . . . . ?
O15 C90 C91 N10 -8.6(15) . . . . ?
O15 C90 C91 C92 172.0(9) . . . . ?
O10 C60 C59 C58 5(2) . . . . ?
O20 C119 C120 C121 1(3) . . . . ?
C46 C45 C44 C43 1.7(18) . . . . ?
C46 C47 C48 C49 -178.1(10) . . . . ?
C46 C47 C48 C43 2.4(17) . . . . ?
N5 C42 C39 C40 172.0(15) . . . . ?
N5 C42 C39 C38 -5(2) . . . . ?
C90 C89 C88 C87 5(2) . . . . ?
O13 C73 C74 N8 -3.1(17) . . . . ?
O13 C73 C74 C75 -179.2(10) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
N10 C95 C94 C93 3.4(19) . . . . ?
N6 C47 C48 C49 4.4(16) . . . . ?
N6 C47 C48 C43 -175.1(10) . . . . ?
N6 C51 C50 C49 5.6(19) . . . . ?
C45 C46 C47 N6 177.4(10) . . . . ?
C45 C46 C47 C48 -0.2(16) . . . . ?
C45 C44 C43 N5 177.0(11) . . . . ?
C45 C44 C43 C48 0.6(18) . . . . ?
C47 C46 C45 C44 -1.8(17) . . . . ?
C47 N6 C51 C50 -2.4(17) . . . . ?
C47 C48 C43 N5 -179.3(10) . . . . ?
C47 C48 C43 C44 -2.6(17) . . . . ?
C34 N4 C30 C31 4.5(16) . . . . ?
C34 N4 C30 C29 -178.0(10) . . . . ?
C34 C33 C32 C31 2(2) . . . . ?
C92 C87 C88 C89 -8(2) . . . . ?
C92 C93 C94 C95 -2.1(19) . . . . ?
O17 C107 C106 C105 -178.7(12) . . . . ?
O17 C107 C108 C109 -179.5(11) . . . . ?
O17 C107 C108 N12 5.1(16) . . . . ?
N2 C17 C16 C15 4(3) . . . . ?
N1 C8 C5 C6 7(2) . . . . ?
N1 C8 C5 C4 -175.6(14) . . . . ?
N7 C69 C66 C65 1(2) . . . . ?
N7 C69 C66 C67 -178.8(15) . . . . ?
C49 C48 C43 N5 1.3(17) . . . . ?
C49 C48 C43 C44 178.0(11) . . . . ?
N9 C87 C88 C89 176.9(12) . . . . ?
N9 C86 C83 C84 3(3) . . . . ?
N9 C86 C83 C82 -174.7(15) . . . . ?
C48 C49 C50 C51 -3.6(18) . . . . ?
N4 C34 C33 C32 -2(2) . . . . ?
N4 C30 C29 C28 -174.0(10) . . . . ?
N4 C30 C29 O4 8.7(15) . . . . ?
N3 C26 C27 C28 -175.9(12) . . . . ?
N3 C25 C22 C23 -171.2(14) . . . . ?
N3 C25 C22 C21 6(3) . . . . ?
N11 C104 C105 C106 -179.3(13) . . . . ?
C109 C104 C105 C106 -3.0(19) . . . . ?
C31 C26 C27 C28 5(2) . . . . ?
C31 C30 C29 C28 3.5(17) . . . . ?
C31 C30 C29 O4 -173.7(10) . . . . ?
C10 C11 C12 O2 174.6(13) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C33 C34 N4 Gd1 161.2(9) . . . . ?
C33 C34 N4 C30 -1.4(18) . . . . ?
C87 C92 C91 C90 0.7(16) . . . . ?
C87 C92 C91 N10 -178.7(10) . . . . ?
C87 C92 C93 C94 -179.5(11) . . . . ?
C87 N9 C86 C83 -177.1(12) . . . . ?
C71 C72 C73 O13 176.8(11) . . . . ?
C71 C72 C73 C74 -3.7(18) . . . . ?
C51 N6 C47 C46 179.7(10) . . . . ?
C51 N6 C47 C48 -2.7(16) . . . . ?
C26 N3 C25 C22 -179.2(12) . . . . ?
C26 C31 C30 N4 179.2(10) . . . . ?
C26 C31 C30 C29 1.8(17) . . . . ?
C26 C31 C32 C33 177.3(12) . . . . ?
N8 C74 C75 C76 5.0(18) . . . . ?
N8 C74 C75 C70 -172.9(11) . . . . ?
C112 N12 C108 C109 6.1(16) . . . . ?
C112 N12 C108 C107 -178.4(10) . . . . ?
C112 C111 C110 C109 -3(2) . . . . ?
C30 C31 C26 N3 175.0(10) . . . . ?
C30 C31 C26 C27 -6.0(17) . . . . ?
C30 C31 C32 C33 1.1(19) . . . . ?
C11 C10 C9 C14 3(2) . . . . ?
C11 C10 C9 N1 177.1(13) . . . . ?
C11 C12 C13 C14 3.4(19) . . . . ?
C11 C12 C13 N2 -175.9(12) . . . . ?
C72 C71 C70 N7 -179.3(11) . . . . ?
C72 C71 C70 C75 2.8(19) . . . . ?
C72 C73 C74 N8 177.4(11) . . . . ?
C72 C73 C74 C75 1.3(17) . . . . ?
C69 N7 C70 C71 33.8(19) . . . . ?
C69 N7 C70 C75 -148.3(12) . . . . ?
C69 C66 C65 C64 -179.2(15) . . . . ?
C69 C66 C67 C68 178.3(16) . . . . ?
C95 N10 C91 C90 179.3(10) . . . . ?
C95 N10 C91 C92 -1.3(15) . . . . ?
C89 C90 C91 N10 175.6(10) . . . . ?
C89 C90 C91 C92 -3.8(16) . . . . ?
C73 C74 C75 C76 -179.0(11) . . . . ?
C73 C74 C75 C70 3.1(17) . . . . ?
C107 C106 C105 C104 -2(2) . . . . ?
C91 C90 C89 C88 1.0(18) . . . . ?
C91 N10 C95 C94 -1.7(17) . . . . ?
C91 C92 C87 N9 -179.2(10) . . . . ?
C91 C92 C87 C88 5.3(17) . . . . ?
C91 C92 C93 C94 -0.8(17) . . . . ?
O2 C12 C13 C14 -176.0(11) . . . . ?
O2 C12 C13 N2 4.6(17) . . . . ?
C6 C7 C2 O1 -179.2(14) . . . . ?
C6 C7 C2 C3 -2(3) . . . . ?
C6 C5 C4 C3 3(2) . . . . ?
C17 N2 C13 C14 1.0(18) . . . . ?
C17 N2 C13 C12 -179.6(11) . . . . ?
C43 N5 C42 C39 -176.0(11) . . . . ?
C41 C36 C37 C38 5(3) . . . . ?
C93 C92 C87 N9 -0.6(17) . . . . ?
C93 C92 C87 C88 -176.0(12) . . . . ?
C93 C92 C91 C90 -178.1(10) . . . . ?
C93 C92 C91 N10 2.5(15) . . . . ?
C60 C59 C58 O9 0(3) . . . . ?
C60 C59 C58 C57 -178.9(15) . . . . ?
C74 N8 C78 C77 0(2) . . . . ?
C74 C75 C76 C77 -1.6(19) . . . . ?
C74 C75 C70 N7 176.7(10) . . . . ?
C74 C75 C70 C71 -5.1(17) . . . . ?
C50 C49 C48 C47 -1.1(17) . . . . ?
C50 C49 C48 C43 178.3(12) . . . . ?
C100 C101 C102 C97 -2(3) . . . . ?
C106 C107 C108 C109 -2.1(18) . . . . ?
C106 C107 C108 N12 -177.6(11) . . . . ?
C27 C28 C29 C30 -4.7(17) . . . . ?
C27 C28 C29 O4 172.4(11) . . . . ?
C25 N3 C26 C31 -141.5(12) . . . . ?
C25 N3 C26 C27 39.5(18) . . . . ?
C25 C22 C23 C24 177.7(17) . . . . ?
C25 C22 C21 C20 -176.5(15) . . . . ?
C42 N5 C43 C48 -155.4(12) . . . . ?
C42 N5 C43 C44 28.0(19) . . . . ?
C42 C39 C40 C41 179.2(16) . . . . ?
C42 C39 C38 C37 -178.2(17) . . . . ?
C76 C77 C78 N8 4(2) . . . . ?
C76 C75 C70 N7 -1.0(17) . . . . ?
C76 C75 C70 C71 177.2(12) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C104 N11 C103 C100 176.9(11) . . . . ?
C104 C109 C110 C111 -174.8(13) . . . . ?
C104 C109 C108 N12 172.9(11) . . . . ?
C104 C109 C108 C107 -2.2(18) . . . . ?
C39 C38 C37 C36 -5(3) . . . . ?
C116 C115 C114 O18 -4(3) . . . . ?
C116 C115 C114 C113 179.6(16) . . . . ?
C110 C109 C104 N11 -1.4(18) . . . . ?
C110 C109 C104 C105 -177.9(12) . . . . ?
C110 C109 C108 N12 -4.5(18) . . . . ?
C110 C109 C108 C107 -179.6(11) . . . . ?
C110 C111 C112 N12 5(2) . . . . ?
C8 N1 C9 C14 -135.4(14) . . . . ?
C8 N1 C9 C10 50(2) . . . . ?
C8 C5 C4 C3 -174.7(14) . . . . ?
C119 C120 C121 O21 -3(3) . . . . ?
C119 C120 C121 C122 174.1(17) . . . . ?
C78 N8 C74 C73 180.0(11) . . . . ?
C78 N8 C74 C75 -4.1(18) . . . . ?
C78 C77 C76 C75 -2(2) . . . . ?
C103 N11 C104 C109 144.0(12) . . . . ?
C103 N11 C104 C105 -39.6(18) . . . . ?
C103 C100 C101 C102 177.6(14) . . . . ?
C103 C100 C99 C98 -177.7(13) . . . . ?
C114 C115 C116 O19 -6(3) . . . . ?
C114 C115 C116 C117 174.2(16) . . . . ?
C101 C100 C103 N11 -10(2) . . . . ?
C101 C100 C99 C98 1(2) . . . . ?
C101 C102 C97 C98 4(3) . . . . ?
C101 C102 C97 O16 -178.2(15) . . . . ?
C66 C65 C64 C63 1(3) . . . . ?
C66 C67 C68 C63 1(3) . . . . ?
C15 C14 C13 N2 1(2) . . . . ?
C15 C14 C13 C12 -178.1(12) . . . . ?
C15 C14 C9 N1 0(2) . . . . ?
C15 C14 C9 C10 174.8(15) . . . . ?
C53 C54 C55 O8 -10(3) . . . . ?
C53 C54 C55 C56 179.0(16) . . . . ?
C108 C109 C104 N11 -178.7(11) . . . . ?
C108 C109 C104 C105 4.7(18) . . . . ?
C108 C109 C110 C111 2(2) . . . . ?
C108 N12 C112 C111 -6.8(19) . . . . ?
C108 C107 C106 C105 4(2) . . . . ?
O3 C19 C24 C23 -175.4(15) . . . . ?
O3 C19 C20 C21 175.7(16) . . . . ?
C7 C6 C5 C8 175.0(14) . . . . ?
C7 C6 C5 C4 -3(2) . . . . ?
C55 C54 C53 O7 2(3) . . . . ?
C55 C54 C53 C52 -173.2(18) . . . . ?
C99 C98 C97 O16 178.5(14) . . . . ?
C99 C98 C97 C102 -4(2) . . . . ?
C99 C100 C103 N11 167.8(12) . . . . ?
C99 C100 C101 C102 -1(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C70 N7 C69 C66 179.7(11) . . . . ?
C70 C71 C72 C73 1.7(19) . . . . ?
C70 C75 C76 C77 176.2(13) . . . . ?
C32 C31 C26 N3 -1.2(19) . . . . ?
C32 C31 C26 C27 177.8(13) . . . . ?
C32 C31 C30 N4 -4.3(17) . . . . ?
C32 C31 C30 C29 178.3(11) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
O12 C63 C68 C67 179.9(17) . . . . ?
O5 C36 C37 C38 -179.8(19) . . . . ?
C61 C60 C59 C58 -179.1(14) . . . . ?
C97 C98 C99 C100 2(2) . . . . ?
C36 C41 C40 C39 3(3) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 C14 C9 N1 -178.7(12) . . . . ?
C13 C14 C9 C10 -4(2) . . . . ?
C13 N2 C17 C16 -4(2) . . . . ?
C40 C41 C36 O5 -178.4(17) . . . . ?
C40 C41 C36 C37 -4(3) . . . . ?
C40 C39 C38 C37 5(3) . . . . ?
C65 C66 C67 C68 -1(3) . . . . ?
C65 C64 C63 O12 179.2(16) . . . . ?
C65 C64 C63 C68 -1(3) . . . . ?
C118 C119 C120 C121 -173.8(17) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C86 N9 C87 C92 158.1(12) . . . . ?
C86 N9 C87 C88 -27(2) . . . . ?
C86 C83 C84 C85 172.8(17) . . . . ?
C86 C83 C82 C81 -176.6(16) . . . . ?
C22 C23 C24 C19 1(3) . . . . ?
C22 C21 C20 C19 -3(3) . . . . ?
C64 C63 C68 C67 0(3) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C9 C14 C15 C16 179.7(15) . . . . ?
C9 C14 C13 N2 -179.6(12) . . . . ?
C9 C14 C13 C12 1(2) . . . . ?
C9 N1 C8 C5 179.1(12) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C4 C3 C2 O1 179.5(15) . . . . ?
C4 C3 C2 C7 2(3) . . . . ?
C83 C84 C85 C80 4(3) . . . . ?
C83 C82 C81 C80 3(3) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C24 C19 O3 C18 178.5(19) . . . . ?
C24 C19 C20 C21 6(3) . . . . ?
C96 O16 C97 C98 -3(2) . . . . ?
C96 O16 C97 C102 178.7(15) . . . . ?
C84 C83 C82 C81 6(3) . . . . ?
C67 C66 C65 C64 1(3) . . . . ?
C35 O5 C36 C41 -5(3) . . . . ?
C35 O5 C36 C37 -179.8(18) . . . . ?
O14 C80 C85 C84 178.8(17) . . . . ?
O14 C80 C81 C82 176.8(18) . . . . ?
C1 O1 C2 C3 -9(3) . . . . ?
C1 O1 C2 C7 168.4(17) . . . . ?
C20 C19 O3 C18 7(3) . . . . ?
C20 C19 C24 C23 -5(3) . . . . ?
C85 C80 C81 C82 -9(4) . . . . ?
C62 O12 C63 C64 -178.2(18) . . . . ?
C62 O12 C63 C68 2(3) . . . . ?
C82 C83 C84 C85 -10(3) . . . . ?
C81 C80 C85 C84 6(4) . . . . ?
C79 O14 C80 C85 10(3) . . . . ?
C79 O14 C80 C81 -176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.500 0.000 597 147 ' '
2 0.321 0.869 0.141 10 1 ' '
3 0.361 0.814 0.842 16 4 ' '
4 0.638 0.186 0.158 16 4 ' '
5 0.678 0.131 0.859 10 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1544679'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H156 Gd4 N12 O22, 2(C2 H3 N), 2(C2 H6 O)'
_chemical_formula_sum            'C154 H174 Gd4 N14 O24'
_chemical_formula_weight         3234.06
_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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9356(12)
_cell_length_b                   15.9841(9)
_cell_length_c                   17.9763(12)
_cell_angle_alpha                67.916(8)
_cell_angle_beta                 74.027(10)
_cell_angle_gamma                71.695(9)
_cell_volume                     3714.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40809
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10981
_reflns_number_total             12981
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.106
_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)+(0.0234P)²+9.9161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8 of O8, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H12A of O12
2. Restrained distances
 C59-C60 = C59-C61 = C59-C62 = C59-C60' = C59-C61' = C59-C62'
 1.54 with sigma of 0.01
 O12-C77
 2.6 with sigma of 0.02
 C76-O12
 1.1 with sigma of 0.02
 H77B-H61F
 2.2 with sigma of 0.02
 H61D-H77B
 2.2 with sigma of 0.02
 H61D-H77C
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C60' \\sim C61' \\sim C62': within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60')
\\sim Ueq, Uanis(C61') \\sim Ueq, Uanis(C62') \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C60')=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61')=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C62')=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
5.a Riding coordinates:
 C75(H75A,H75B,H75C)
5.b Ternary CH refined with riding coordinates:
 O8(H8)
5.c Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C57(H57),
  C68(H68)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C60'(H60D,H60E,H60F), C61'(H61D,H61E,H61F),
 C62'(H62D,H62E,H62F), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C77(H77A,
 H77B,H77C)
5.f Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_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 0.60920(2) 0.39178(2) 0.49653(2) 0.01615(5) Uani 1 1 d . . . . .
Gd2 Gd 0.36033(2) 0.38380(2) 0.63905(2) 0.01642(5) Uani 1 1 d . . . . .
O1 O 0.73951(17) 0.46708(17) 0.42063(15) 0.0202(6) Uani 1 1 d . . . . .
O2 O 1.5279(2) 0.1825(2) 0.09254(19) 0.0375(7) Uani 1 1 d . . . . .
O3 O 0.58914(18) 0.48770(17) 0.36032(15) 0.0195(5) Uani 1 1 d . . . . .
O4 O 0.1474(3) 0.6511(3) -0.1593(2) 0.0580(11) Uani 1 1 d . . . . .
O5 O 0.53196(18) 0.32628(17) 0.63123(15) 0.0201(6) Uani 1 1 d . . . . .
O6 O 0.9768(3) -0.0447(3) 1.1751(2) 0.0526(9) Uani 1 1 d . . . . .
O7 O 0.58928(19) 0.28415(18) 0.44870(16) 0.0254(6) Uani 1 1 d . . . . .
O8 O 0.43876(17) 0.44544(17) 0.50692(15) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.414666 0.435486 0.464937 0.021 Uiso 1 1 calc R . . . .
O9 O 0.28714(19) 0.33665(18) 0.56675(16) 0.0231(6) Uani 1 1 d . . . . .
O10 O 0.36066(19) 0.22955(18) 0.70880(16) 0.0236(6) Uani 1 1 d . . . . .
O11 O 0.72766(19) 0.25135(18) 0.53760(17) 0.0266(6) Uani 1 1 d . . . . .
N1 N 0.8157(2) 0.5950(2) 0.29022(19) 0.0223(7) Uani 1 1 d . . . . .
N2 N 1.1172(2) 0.3678(2) 0.2643(2) 0.0280(8) Uani 1 1 d . . . . .
N3 N 0.6291(2) 0.6210(2) 0.21978(19) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.4213(2) 0.5532(2) 0.0950(2) 0.0277(8) Uani 1 1 d . . . . .
N5 N 0.6850(2) 0.3943(2) 0.60809(19) 0.0206(7) Uani 1 1 d . . . . .
N6 N 0.7501(2) 0.1953(2) 0.8784(2) 0.0302(8) Uani 1 1 d . . . . .
C1 C 0.8724(3) 0.5074(3) 0.3174(2) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.8302(3) 0.4413(3) 0.3858(2) 0.0196(8) Uani 1 1 d . . . . .
C3 C 0.8867(3) 0.3530(3) 0.4137(2) 0.0240(9) Uani 1 1 d . . . . .
H3 H 0.861547 0.308988 0.461159 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9808(3) 0.3272(3) 0.3731(2) 0.0268(9) Uani 1 1 d . . . . .
H4 H 1.016554 0.265061 0.392596 0.032 Uiso 1 1 calc R . . . .
C5 C 1.0231(3) 0.3886(3) 0.3061(2) 0.0246(9) Uani 1 1 d . . . . .
C6 C 0.9689(3) 0.4820(3) 0.2795(2) 0.0242(9) Uani 1 1 d . . . . .
C7 C 1.0068(3) 0.5516(3) 0.2148(3) 0.0346(10) Uani 1 1 d . . . . .
H7 H 1.071503 0.537557 0.188185 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9507(3) 0.6397(3) 0.1900(3) 0.0374(11) Uani 1 1 d . . . . .
H8A H 0.976248 0.687517 0.147172 0.045 Uiso 1 1 calc R . . . .
C9 C 0.8548(3) 0.6579(3) 0.2290(3) 0.0294(9) Uani 1 1 d . . . . .
H9 H 0.815920 0.718712 0.210418 0.035 Uiso 1 1 calc R . . . .
C10 C 1.1520(3) 0.2890(3) 0.2534(2) 0.0286(9) Uani 1 1 d . . . . .
H10 H 1.112598 0.246005 0.272426 0.034 Uiso 1 1 calc R . . . .
C11 C 1.2505(3) 0.2623(3) 0.2124(3) 0.0278(9) Uani 1 1 d . . . . .
C12 C 1.2816(3) 0.1823(3) 0.1889(3) 0.0320(10) Uani 1 1 d . . . . .
H12 H 1.238609 0.144146 0.200655 0.038 Uiso 1 1 calc R . . . .
C13 C 1.3740(3) 0.1582(3) 0.1486(3) 0.0325(10) Uani 1 1 d . . . . .
H13 H 1.394148 0.104040 0.132449 0.039 Uiso 1 1 calc R . . . .
C14 C 1.4376(3) 0.2130(3) 0.1318(2) 0.0292(9) Uani 1 1 d . . . . .
C15 C 1.4076(3) 0.2926(3) 0.1539(3) 0.0299(9) Uani 1 1 d . . . . .
H15 H 1.450857 0.330549 0.142016 0.036 Uiso 1 1 calc R . . . .
C16 C 1.3149(3) 0.3170(3) 0.1934(3) 0.0344(10) Uani 1 1 d . . . . .
H16 H 1.294685 0.372358 0.207806 0.041 Uiso 1 1 calc R . . . .
C17 C 1.5973(3) 0.2340(3) 0.0788(3) 0.0345(10) Uani 1 1 d . . . . .
H17A H 1.575132 0.298275 0.045242 0.052 Uiso 1 1 calc GR . . . .
H17B H 1.658660 0.205506 0.050625 0.052 Uiso 1 1 calc GR . . . .
H17C H 1.605519 0.233300 0.131322 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.5682(3) 0.5701(3) 0.2235(2) 0.0221(8) Uani 1 1 d . . . . .
C19 C 0.5464(3) 0.5010(3) 0.2998(2) 0.0205(8) Uani 1 1 d . . . . .
C20 C 0.4831(3) 0.4518(3) 0.3046(2) 0.0227(8) Uani 1 1 d . . . . .
H20 H 0.468587 0.404359 0.354035 0.027 Uiso 1 1 calc R . . . .
C21 C 0.4393(3) 0.4696(3) 0.2387(2) 0.0251(9) Uani 1 1 d . . . . .
H21 H 0.393984 0.435710 0.245394 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4603(3) 0.5349(3) 0.1649(2) 0.0254(9) Uani 1 1 d . . . . .
C23 C 0.5282(3) 0.5852(3) 0.1556(2) 0.0247(9) Uani 1 1 d . . . . .
C24 C 0.5574(3) 0.6515(3) 0.0817(2) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.532956 0.662991 0.034351 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6206(3) 0.6990(3) 0.0783(3) 0.0334(10) Uani 1 1 d . . . . .
H25 H 0.642309 0.742286 0.028402 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6531(3) 0.6829(3) 0.1495(2) 0.0297(9) Uani 1 1 d . . . . .
H26 H 0.694796 0.718586 0.147022 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3318(3) 0.5651(3) 0.1026(2) 0.0274(9) Uani 1 1 d . . . . .
H27 H 0.292996 0.562199 0.154720 0.033 Uiso 1 1 calc R . . . .
C28 C 0.2856(3) 0.5830(3) 0.0340(2) 0.0276(9) Uani 1 1 d . . . . .
C29 C 0.3371(3) 0.5640(3) -0.0364(3) 0.0361(11) Uani 1 1 d . . . . .
H29 H 0.403651 0.535262 -0.039594 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2940(3) 0.5858(3) -0.1031(3) 0.0402(11) Uani 1 1 d . . . . .
H30 H 0.330665 0.572430 -0.151368 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1969(3) 0.6272(3) -0.0979(3) 0.0396(11) Uani 1 1 d . . . . .
C32 C 0.1435(3) 0.6474(3) -0.0277(3) 0.0374(11) Uani 1 1 d . . . . .
H32 H 0.077104 0.676461 -0.024559 0.045 Uiso 1 1 calc R . . . .
C33 C 0.1884(3) 0.6245(3) 0.0382(3) 0.0343(10) Uani 1 1 d . . . . .
H33 H 0.151896 0.637533 0.086610 0.041 Uiso 1 1 calc R . . . .
C34 C 0.1980(5) 0.6283(4) -0.2321(4) 0.0660(18) Uani 1 1 d . . . . .
H34A H 0.249758 0.661068 -0.257917 0.099 Uiso 1 1 calc GR . . . .
H34B H 0.153708 0.647116 -0.269891 0.099 Uiso 1 1 calc GR . . . .
H34C H 0.225254 0.561136 -0.218071 0.099 Uiso 1 1 calc GR . . . .
C35 C 0.6627(3) 0.3292(3) 0.6812(2) 0.0213(8) Uani 1 1 d . . . . .
C36 C 0.5836(3) 0.2916(3) 0.6912(2) 0.0208(8) Uani 1 1 d . . . . .
C37 C 0.5629(3) 0.2229(3) 0.7629(2) 0.0275(9) Uani 1 1 d . . . . .
H37 H 0.510677 0.196704 0.770711 0.033 Uiso 1 1 calc R . . . .
C38 C 0.6176(3) 0.1907(3) 0.8248(2) 0.0297(9) Uani 1 1 d . . . . .
H38 H 0.601182 0.143259 0.873536 0.036 Uiso 1 1 calc R . . . .
C39 C 0.6937(3) 0.2254(3) 0.8172(2) 0.0275(9) Uani 1 1 d . . . . .
C40 C 0.7163(3) 0.2982(3) 0.7444(2) 0.0232(8) Uani 1 1 d . . . . .
C41 C 0.7927(3) 0.3402(3) 0.7300(2) 0.0261(9) Uani 1 1 d . . . . .
H41 H 0.830418 0.321649 0.770794 0.031 Uiso 1 1 calc R . . . .
C42 C 0.8120(3) 0.4069(3) 0.6581(2) 0.0278(9) Uani 1 1 d . . . . .
H42 H 0.861756 0.436718 0.648745 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7569(3) 0.4312(3) 0.5973(2) 0.0243(9) Uani 1 1 d . . . . .
H43 H 0.772412 0.476271 0.546321 0.029 Uiso 1 1 calc R . . . .
C44 C 0.7727(3) 0.1080(3) 0.9156(3) 0.0344(10) Uani 1 1 d . . . . .
H44 H 0.753320 0.067380 0.899112 0.041 Uiso 1 1 calc R . . . .
C45 C 0.8271(3) 0.0678(3) 0.9823(3) 0.0341(10) Uani 1 1 d . . . . .
C46 C 0.8511(3) 0.1233(3) 1.0143(3) 0.0374(11) Uani 1 1 d . . . . .
H46 H 0.832114 0.189040 0.992087 0.045 Uiso 1 1 calc R . . . .
C47 C 0.9021(3) 0.0844(4) 1.0779(3) 0.0412(11) Uani 1 1 d . . . . .
H47 H 0.918445 0.122815 1.098993 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9293(3) -0.0128(4) 1.1106(3) 0.0411(12) Uani 1 1 d . . . . .
C49 C 0.9068(3) -0.0691(3) 1.0798(3) 0.0399(11) Uani 1 1 d . . . . .
H49 H 0.925698 -0.134833 1.101917 0.048 Uiso 1 1 calc R . . . .
C50 C 0.8557(3) -0.0279(3) 1.0154(3) 0.0401(11) Uani 1 1 d . . . . .
H50 H 0.840129 -0.066444 0.993809 0.048 Uiso 1 1 calc R . . . .
C51 C 1.0040(4) -0.1428(4) 1.2116(3) 0.0571(15) Uani 1 1 d . . . . .
H51A H 0.946646 -0.167809 1.233132 0.086 Uiso 1 1 calc GR . . . .
H51B H 1.037783 -0.157160 1.256137 0.086 Uiso 1 1 calc GR . . . .
H51C H 1.046386 -0.170910 1.170525 0.086 Uiso 1 1 calc GR . . . .
C52 C 0.4621(3) 0.1849(3) 0.4488(3) 0.0403(11) Uani 1 1 d . . . . .
H52A H 0.446264 0.154501 0.507666 0.060 Uiso 1 1 calc GR . . . .
H52B H 0.429183 0.165574 0.420035 0.060 Uiso 1 1 calc GR . . . .
H52C H 0.441454 0.252512 0.436810 0.060 Uiso 1 1 calc GR . . . .
C53 C 0.5941(4) 0.2023(3) 0.3273(3) 0.0432(12) Uani 1 1 d . . . . .
H53A H 0.560794 0.181136 0.300263 0.065 Uiso 1 1 calc GR . . . .
H53B H 0.663451 0.184199 0.308894 0.065 Uiso 1 1 calc GR . . . .
H53C H 0.573511 0.270073 0.313455 0.065 Uiso 1 1 calc GR . . . .
C54 C 0.6023(4) 0.0516(3) 0.4416(3) 0.0415(12) Uani 1 1 d . . . . .
H54A H 0.589649 0.022819 0.500938 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.671077 0.033936 0.420904 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.566848 0.030431 0.416381 0.062 Uiso 1 1 calc GR . . . .
C55 C 0.5699(3) 0.1574(3) 0.4206(3) 0.0308(10) Uani 1 1 d . . . . .
C56 C 0.6183(3) 0.1964(3) 0.4609(2) 0.0272(9) Uani 1 1 d . . . . .
C57 C 0.6895(3) 0.1386(3) 0.5060(3) 0.0337(10) Uani 1 1 d . . . . .
H57 H 0.704633 0.074129 0.512540 0.040 Uiso 1 1 calc R . . . .
C58 C 0.7403(3) 0.1674(3) 0.5421(3) 0.0282(9) Uani 1 1 d . . . . .
C59 C 0.8166(3) 0.0950(3) 0.5917(3) 0.0370(11) Uani 1 1 d D . . . .
C60 C 0.7711(6) 0.0770(7) 0.6836(4) 0.060(3) Uani 0.643(10) 1 d D U P A 1
H60A H 0.759750 0.133361 0.697835 0.090 Uiso 0.643(10) 1 calc GR . P A 1
H60B H 0.814755 0.026081 0.716884 0.090 Uiso 0.643(10) 1 calc GR . P A 1
H60C H 0.710074 0.060100 0.694001 0.090 Uiso 0.643(10) 1 calc GR . P A 1
C61 C 0.9049(6) 0.1307(6) 0.5767(7) 0.052(3) Uani 0.643(10) 1 d D U P A 1
H61A H 0.939273 0.135807 0.520853 0.079 Uiso 0.643(10) 1 calc GR . P A 1
H61B H 0.946843 0.087355 0.615378 0.079 Uiso 0.643(10) 1 calc GR . P A 1
H61C H 0.885522 0.191883 0.584290 0.079 Uiso 0.643(10) 1 calc GR . P A 1
C62 C 0.8439(7) -0.0020(5) 0.5819(7) 0.063(3) Uani 0.643(10) 1 d D U P A 1
H62A H 0.786717 -0.027100 0.599342 0.094 Uiso 0.643(10) 1 calc GR . P A 1
H62B H 0.891921 -0.043505 0.615675 0.094 Uiso 0.643(10) 1 calc GR . P A 1
H62C H 0.870347 0.002707 0.524605 0.094 Uiso 0.643(10) 1 calc GR . P A 1
C60' C 0.8624(12) 0.1442(9) 0.6240(12) 0.050(4) Uani 0.357(10) 1 d D U P A 2
H60D H 0.887787 0.193190 0.578432 0.075 Uiso 0.357(10) 1 calc GR . P A 2
H60E H 0.914711 0.099291 0.651247 0.075 Uiso 0.357(10) 1 calc GR . P A 2
H60F H 0.814136 0.171851 0.662954 0.075 Uiso 0.357(10) 1 calc GR . P A 2
C61' C 0.8933(11) 0.0492(13) 0.5334(7) 0.078(6) Uani 0.357(10) 1 d D U P A 2
H61D H 0.862771 0.040890 0.495681 0.117 Uiso 0.357(10) 1 calc DGR . P A 2
H61E H 0.927951 -0.011470 0.564732 0.117 Uiso 0.357(10) 1 calc GR . P A 2
H61F H 0.938302 0.088849 0.502338 0.117 Uiso 0.357(10) 1 calc DGR . P A 2
C62' C 0.7707(13) 0.0212(12) 0.6585(11) 0.076(5) Uani 0.357(10) 1 d D U P A 2
H62D H 0.721283 0.049627 0.696357 0.113 Uiso 0.357(10) 1 calc GR . P A 2
H62E H 0.819709 -0.026692 0.688065 0.113 Uiso 0.357(10) 1 calc GR . P A 2
H62F H 0.741526 -0.007037 0.634244 0.113 Uiso 0.357(10) 1 calc GR . P A 2
C63 C 0.2152(4) 0.3235(3) 0.4427(3) 0.0419(12) Uani 1 1 d . . . . .
H63A H 0.163702 0.345873 0.410981 0.063 Uiso 1 1 calc GR . . . .
H63B H 0.264430 0.273726 0.425471 0.063 Uiso 1 1 calc GR . . . .
H63C H 0.243796 0.374754 0.433473 0.063 Uiso 1 1 calc GR . . . .
C64 C 0.0886(3) 0.3595(4) 0.5572(3) 0.0517(14) Uani 1 1 d . . . . .
H64A H 0.109402 0.415560 0.547777 0.078 Uiso 1 1 calc GR . . . .
H64B H 0.061464 0.335120 0.615064 0.078 Uiso 1 1 calc GR . . . .
H64C H 0.039765 0.374866 0.524149 0.078 Uiso 1 1 calc GR . . . .
C65 C 0.1411(5) 0.1990(4) 0.5477(4) 0.0592(17) Uani 1 1 d . . . . .
H65A H 0.092711 0.214711 0.514206 0.089 Uiso 1 1 calc GR . . . .
H65B H 0.113314 0.175047 0.605464 0.089 Uiso 1 1 calc GR . . . .
H65C H 0.195955 0.151538 0.532807 0.089 Uiso 1 1 calc GR . . . .
C66 C 0.1745(3) 0.2861(3) 0.5331(3) 0.0351(10) Uani 1 1 d . . . . .
C67 C 0.2491(3) 0.2691(3) 0.5850(2) 0.0257(9) Uani 1 1 d . . . . .
C68 C 0.2704(3) 0.1854(3) 0.6480(2) 0.0272(9) Uani 1 1 d . . . . .
H68 H 0.241535 0.137461 0.654240 0.033 Uiso 1 1 calc R . . . .
C69 C 0.3304(3) 0.1671(3) 0.7019(2) 0.0242(9) Uani 1 1 d . . . . .
C70 C 0.3676(3) 0.0681(3) 0.7565(3) 0.0291(9) Uani 1 1 d . . . . .
C71 C 0.3651(3) 0.0687(3) 0.8422(3) 0.0353(10) Uani 1 1 d . . . . .
H71A H 0.298703 0.090330 0.867163 0.053 Uiso 1 1 calc GR . . . .
H71B H 0.403394 0.110425 0.838382 0.053 Uiso 1 1 calc GR . . . .
H71C H 0.391574 0.005662 0.875880 0.053 Uiso 1 1 calc GR . . . .
C72 C 0.4720(3) 0.0373(3) 0.7162(3) 0.0359(10) Uani 1 1 d . . . . .
H72A H 0.498891 -0.027102 0.746981 0.054 Uiso 1 1 calc GR . . . .
H72B H 0.509702 0.077697 0.715969 0.054 Uiso 1 1 calc GR . . . .
H72C H 0.473957 0.041474 0.659984 0.054 Uiso 1 1 calc GR . . . .
C73 C 0.3111(4) 0.0001(3) 0.7639(3) 0.0390(11) Uani 1 1 d . . . . .
H73A H 0.243484 0.022493 0.785448 0.058 Uiso 1 1 calc GR . . . .
H73B H 0.336548 -0.061042 0.801110 0.058 Uiso 1 1 calc GR . . . .
H73C H 0.316980 -0.005089 0.710091 0.058 Uiso 1 1 calc GR . . . .
N7 N 0.8618(4) 0.7524(4) 0.0036(4) 0.0739(17) Uani 1 1 d . U . . .
C74 C 0.8664(5) 0.6903(7) -0.0114(5) 0.088(2) Uani 1 1 d . U . . .
C75 C 0.8761(8) 0.6024(7) -0.0314(7) 0.135(4) Uani 1 1 d . U . . .
H75A H 0.921822 0.602330 -0.082369 0.202 Uiso 1 1 d R . . . .
H75B H 0.813542 0.600610 -0.037489 0.202 Uiso 1 1 d R . . . .
H75C H 0.899172 0.547760 0.013101 0.202 Uiso 1 1 d R . . . .
O12 O 1.0315(3) 0.1404(3) 0.2041(3) 0.0808(15) Uani 1 1 d D . . . .
H12A H 1.069668 0.140755 0.230547 0.121 Uiso 1 1 calc GR . . . .
C77 C 0.8953(5) 0.1248(4) 0.3454(3) 0.0681(19) Uani 1 1 d D . . . .
H77A H 0.860596 0.188520 0.343719 0.102 Uiso 1 1 calc GR . . . .
H77B H 0.944987 0.103040 0.378802 0.102 Uiso 1 1 calc DGR . . . .
H77C H 0.850372 0.084214 0.369062 0.102 Uiso 1 1 calc DGR . . . .
C76 C 0.9412(8) 0.1228(7) 0.2598(6) 0.159(4) Uani 1 1 d D U . . .
H76A H 0.942267 0.059560 0.262311 0.191 Uiso 1 1 calc R . . . .
H76B H 0.891303 0.164927 0.227253 0.191 Uiso 1 1 calc R . . . .


_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 3.9544(6) 2_666 ?
Gd1 Gd2 3.5856(4) 2_666 ?
Gd1 Gd2 3.8997(5) . ?
Gd1 O1 2.424(2) . ?
Gd1 O3 2.393(2) . ?
Gd1 O5 2.368(2) . ?
Gd1 O7 2.316(3) . ?
Gd1 O8 2.395(2) . ?
Gd1 O8 2.453(2) 2_666 ?
Gd1 O11 2.386(3) . ?
Gd1 N5 2.577(3) . ?
Gd2 O1 2.404(2) 2_666 ?
Gd2 O3 2.405(2) 2_666 ?
Gd2 O5 2.420(2) . ?
Gd2 O8 2.328(2) . ?
Gd2 O9 2.343(2) . ?
Gd2 O10 2.307(3) . ?
Gd2 N1 2.563(3) 2_666 ?
Gd2 N3 2.556(3) 2_666 ?
O1 C2 1.332(4) . ?
O2 C14 1.370(5) . ?
O2 C17 1.434(5) . ?
O3 C19 1.327(4) . ?
O4 C31 1.365(5) . ?
O4 C34 1.434(7) . ?
O5 C36 1.343(4) . ?
O6 C48 1.374(5) . ?
O6 C51 1.423(6) . ?
O7 C56 1.282(5) . ?
O8 H8 1.0000 . ?
O9 C67 1.271(5) . ?
O10 C69 1.274(5) . ?
O11 C58 1.269(5) . ?
N1 C1 1.373(5) . ?
N1 C9 1.321(5) . ?
N2 C5 1.401(5) . ?
N2 C10 1.270(5) . ?
N3 C18 1.372(5) . ?
N3 C26 1.319(5) . ?
N4 C22 1.421(5) . ?
N4 C27 1.265(5) . ?
N5 C35 1.367(5) . ?
N5 C43 1.318(5) . ?
N6 C39 1.417(5) . ?
N6 C44 1.278(6) . ?
C1 C2 1.429(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 C6 1.425(6) . ?
C6 C7 1.404(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.402(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.461(6) . ?
C11 C12 1.399(6) . ?
C11 C16 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 C15 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.431(5) . ?
C18 C23 1.414(5) . ?
C19 C20 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 C23 1.421(6) . ?
C23 C24 1.411(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.469(5) . ?
C28 C29 1.376(6) . ?
C28 C33 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 C32 1.387(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.427(5) . ?
C35 C40 1.416(5) . ?
C36 C37 1.376(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(6) . ?
C39 C40 1.427(6) . ?
C40 C41 1.417(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.358(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.413(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.463(6) . ?
C45 C46 1.394(7) . ?
C45 C50 1.387(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(7) . ?
C48 C49 1.377(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C55 1.522(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C55 1.544(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.530(6) . ?
C55 C56 1.532(6) . ?
C56 C57 1.392(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(6) . ?
C58 C59 1.545(6) . ?
C59 C60 1.556(7) . ?
C59 C61 1.516(7) . ?
C59 C62 1.539(7) . ?
C59 C60' 1.525(9) . ?
C59 C61' 1.529(8) . ?
C59 C62' 1.513(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C66 1.525(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C66 1.530(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.531(6) . ?
C66 C67 1.541(5) . ?
C67 C68 1.401(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(6) . ?
C69 C70 1.534(6) . ?
C70 C71 1.535(6) . ?
C70 C72 1.537(6) . ?
C70 C73 1.523(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N7 C74 1.100(10) . ?
C74 C75 1.532(12) . ?
C75 H75A 0.9801 . ?
C75 H75B 0.9797 . ?
C75 H75C 0.9796 . ?
O12 H12A 0.8400 . ?
O12 C76 1.478(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76 1.509(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

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 54.321(10) . 2_666 ?
Gd2 Gd1 Gd1 62.062(10) 2_666 2_666 ?
Gd2 Gd1 Gd2 116.383(12) 2_666 . ?
O1 Gd1 Gd1 101.43(6) . 2_666 ?
O1 Gd1 Gd2 41.84(6) . 2_666 ?
O1 Gd1 Gd2 152.38(6) . . ?
O1 Gd1 O8 70.19(8) . 2_666 ?
O1 Gd1 N5 76.07(9) . . ?
O3 Gd1 Gd1 70.53(6) . 2_666 ?
O3 Gd1 Gd2 110.35(6) . . ?
O3 Gd1 Gd2 41.77(6) . 2_666 ?
O3 Gd1 O1 66.28(8) . . ?
O3 Gd1 O8 76.57(8) . . ?
O3 Gd1 O8 71.91(8) . 2_666 ?
O3 Gd1 N5 136.25(9) . . ?
O5 Gd1 Gd1 82.95(6) . 2_666 ?
O5 Gd1 Gd2 35.90(6) . . ?
O5 Gd1 Gd2 138.21(6) . 2_666 ?
O5 Gd1 O1 142.02(8) . . ?
O5 Gd1 O3 146.19(8) . . ?
O5 Gd1 O8 69.69(8) . . ?
O5 Gd1 O8 98.11(8) . 2_666 ?
O5 Gd1 O11 80.44(9) . . ?
O5 Gd1 N5 65.96(9) . . ?
O7 Gd1 Gd1 116.51(7) . 2_666 ?
O7 Gd1 Gd2 121.06(7) . 2_666 ?
O7 Gd1 Gd2 88.75(7) . . ?
O7 Gd1 O1 116.41(9) . . ?
O7 Gd1 O3 80.29(9) . . ?
O7 Gd1 O5 93.86(9) . . ?
O7 Gd1 O8 145.68(9) . 2_666 ?
O7 Gd1 O8 83.73(9) . . ?
O7 Gd1 O11 71.82(9) . . ?
O7 Gd1 N5 138.75(9) . . ?
O8 Gd1 Gd1 35.85(6) . 2_666 ?
O8 Gd1 Gd1 34.88(6) 2_666 2_666 ?
O8 Gd1 Gd2 90.57(6) . 2_666 ?
O8 Gd1 Gd2 40.11(6) 2_666 2_666 ?
O8 Gd1 Gd2 33.79(6) . . ?
O8 Gd1 Gd2 82.61(6) 2_666 . ?
O8 Gd1 O1 132.40(8) . . ?
O8 Gd1 O8 70.73(9) . 2_666 ?
O8 Gd1 N5 75.06(9) 2_666 . ?
O8 Gd1 N5 117.99(9) . . ?
O11 Gd1 Gd1 161.95(7) . 2_666 ?
O11 Gd1 Gd2 112.46(7) . . ?
O11 Gd1 Gd2 129.27(7) . 2_666 ?
O11 Gd1 O1 87.54(9) . . ?
O11 Gd1 O3 127.51(9) . . ?
O11 Gd1 O8 141.86(9) . 2_666 ?
O11 Gd1 O8 139.81(9) . . ?
O11 Gd1 N5 69.60(9) . . ?
N5 Gd1 Gd1 97.14(7) . 2_666 ?
N5 Gd1 Gd2 94.90(7) . 2_666 ?
N5 Gd1 Gd2 92.73(7) . . ?
Gd1 Gd2 Gd1 63.617(12) 2_666 . ?
O1 Gd2 Gd1 42.25(6) 2_666 2_666 ?
O1 Gd2 Gd1 103.32(6) 2_666 . ?
O1 Gd2 O3 66.40(8) 2_666 2_666 ?
O1 Gd2 O5 133.00(8) 2_666 . ?
O1 Gd2 N1 66.12(9) 2_666 2_666 ?
O1 Gd2 N3 106.74(9) 2_666 2_666 ?
O3 Gd2 Gd1 71.55(6) 2_666 . ?
O3 Gd2 Gd1 41.52(6) 2_666 2_666 ?
O3 Gd2 O5 76.62(8) 2_666 . ?
O3 Gd2 N1 105.54(9) 2_666 2_666 ?
O3 Gd2 N3 65.41(9) 2_666 2_666 ?
O5 Gd2 Gd1 35.01(6) . . ?
O5 Gd2 Gd1 90.77(6) . 2_666 ?
O5 Gd2 N1 155.81(9) . 2_666 ?
O5 Gd2 N3 81.43(9) . 2_666 ?
O8 Gd2 Gd1 34.91(6) . . ?
O8 Gd2 Gd1 42.76(6) . 2_666 ?
O8 Gd2 O1 72.66(8) . 2_666 ?
O8 Gd2 O3 73.92(8) . 2_666 ?
O8 Gd2 O5 69.92(8) . . ?
O8 Gd2 O9 80.12(9) . . ?
O8 Gd2 N1 134.18(9) . 2_666 ?
O8 Gd2 N3 134.55(9) . 2_666 ?
O9 Gd2 Gd1 100.39(6) . . ?
O9 Gd2 Gd1 102.82(6) . 2_666 ?
O9 Gd2 O1 82.27(9) . 2_666 ?
O9 Gd2 O3 143.89(9) . 2_666 ?
O9 Gd2 O5 117.34(9) . . ?
O9 Gd2 N1 75.48(10) . 2_666 ?
O9 Gd2 N3 145.30(9) . 2_666 ?
O10 Gd2 Gd1 169.79(7) . 2_666 ?
O10 Gd2 Gd1 107.28(7) . . ?
O10 Gd2 O1 143.67(9) . 2_666 ?
O10 Gd2 O3 142.62(9) . 2_666 ?
O10 Gd2 O5 82.81(9) . . ?
O10 Gd2 O8 127.10(9) . . ?
O10 Gd2 O9 73.46(9) . . ?
O10 Gd2 N1 81.66(10) . 2_666 ?
O10 Gd2 N3 81.02(10) . 2_666 ?
N1 Gd2 Gd1 106.87(7) 2_666 2_666 ?
N1 Gd2 Gd1 168.91(7) 2_666 . ?
N3 Gd2 Gd1 109.51(7) 2_666 . ?
N3 Gd2 Gd1 105.95(7) 2_666 2_666 ?
N3 Gd2 N1 77.92(10) 2_666 2_666 ?
Gd2 O1 Gd1 95.92(9) 2_666 . ?
C2 O1 Gd1 136.4(2) . . ?
C2 O1 Gd2 121.3(2) . 2_666 ?
C14 O2 C17 117.1(3) . . ?
Gd1 O3 Gd2 96.70(8) . 2_666 ?
C19 O3 Gd1 143.4(2) . . ?
C19 O3 Gd2 117.8(2) . 2_666 ?
C31 O4 C34 118.0(4) . . ?
Gd1 O5 Gd2 109.09(9) . . ?
C36 O5 Gd1 117.9(2) . . ?
C36 O5 Gd2 129.2(2) . . ?
C48 O6 C51 116.8(4) . . ?
C56 O7 Gd1 137.4(3) . . ?
Gd1 O8 Gd1 109.27(9) . 2_666 ?
Gd1 O8 H8 112.7 . . ?
Gd1 O8 H8 112.7 2_666 . ?
Gd2 O8 Gd1 111.30(10) . . ?
Gd2 O8 Gd1 97.13(9) . 2_666 ?
Gd2 O8 H8 112.7 . . ?
C67 O9 Gd2 133.6(2) . . ?
C69 O10 Gd2 136.7(2) . . ?
C58 O11 Gd1 135.6(3) . . ?
C1 N1 Gd2 115.2(2) . 2_666 ?
C9 N1 Gd2 126.7(3) . 2_666 ?
C9 N1 C1 118.1(3) . . ?
C10 N2 C5 119.8(4) . . ?
C18 N3 Gd2 112.4(2) . 2_666 ?
C26 N3 Gd2 126.6(3) . 2_666 ?
C26 N3 C18 118.2(3) . . ?
C27 N4 C22 119.0(4) . . ?
C35 N5 Gd1 111.7(2) . . ?
C43 N5 Gd1 127.1(3) . . ?
C43 N5 C35 118.8(3) . . ?
C44 N6 C39 117.3(4) . . ?
N1 C1 C2 117.4(3) . . ?
N1 C1 C6 122.1(3) . . ?
C6 C1 C2 120.5(3) . . ?
O1 C2 C1 119.3(3) . . ?
O1 C2 C3 122.8(3) . . ?
C3 C2 C1 117.9(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
N2 C5 C6 117.2(4) . . ?
C4 C5 N2 125.1(4) . . ?
C4 C5 C6 117.6(4) . . ?
C1 C6 C5 120.2(4) . . ?
C7 C6 C1 117.4(4) . . ?
C7 C6 C5 122.4(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8A 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 H8A 120.6 . . ?
N1 C9 C8 123.5(4) . . ?
N1 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C11 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 120.7(4) . . ?
C16 C11 C10 121.1(4) . . ?
C16 C11 C12 118.1(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
O2 C14 C13 115.5(4) . . ?
O2 C14 C15 124.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 117.0(3) . . ?
N3 C18 C23 121.9(3) . . ?
C23 C18 C19 121.2(4) . . ?
O3 C19 C18 118.3(3) . . ?
O3 C19 C20 124.5(3) . . ?
C20 C19 C18 117.2(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 N4 124.1(4) . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 N4 117.1(3) . . ?
C18 C23 C22 119.2(4) . . ?
C24 C23 C18 117.3(4) . . ?
C24 C23 C22 123.4(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
N3 C26 C25 123.6(4) . . ?
N3 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N4 C27 H27 118.6 . . ?
N4 C27 C28 122.7(4) . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 C33 118.7(4) . . ?
C33 C28 C27 119.6(4) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
O4 C31 C30 123.9(4) . . ?
O4 C31 C32 115.6(4) . . ?
C30 C31 C32 120.5(4) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 120.9(4) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 117.3(3) . . ?
N5 C35 C40 122.1(3) . . ?
C40 C35 C36 120.6(3) . . ?
O5 C36 C35 118.6(3) . . ?
O5 C36 C37 123.3(3) . . ?
C37 C36 C35 118.1(3) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.9 . . ?
N6 C39 C40 117.8(4) . . ?
C38 C39 N6 123.9(4) . . ?
C38 C39 C40 118.3(4) . . ?
C35 C40 C39 119.5(4) . . ?
C35 C40 C41 117.1(4) . . ?
C41 C40 C39 123.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.0(4) . . ?
C43 C42 H42 120.5 . . ?
N5 C43 C42 122.9(4) . . ?
N5 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
N6 C44 H44 118.5 . . ?
N6 C44 C45 123.0(4) . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 121.7(4) . . ?
C50 C45 C44 119.8(4) . . ?
C50 C45 C46 118.5(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
O6 C48 C47 114.7(5) . . ?
O6 C48 C49 124.4(4) . . ?
C49 C48 C47 120.9(4) . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.9(4) . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 121.6(5) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C52 H52A 109.5 . . ?
C55 C52 H52B 109.5 . . ?
C55 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
C55 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C52 C55 C53 109.3(4) . . ?
C52 C55 C54 109.3(4) . . ?
C52 C55 C56 107.9(3) . . ?
C54 C55 C53 109.1(4) . . ?
C54 C55 C56 113.1(4) . . ?
C56 C55 C53 108.0(3) . . ?
O7 C56 C55 115.3(4) . . ?
O7 C56 C57 124.0(4) . . ?
C57 C56 C55 120.7(4) . . ?
C56 C57 H57 117.4 . . ?
C58 C57 C56 125.3(4) . . ?
C58 C57 H57 117.4 . . ?
O11 C58 C57 123.7(4) . . ?
O11 C58 C59 116.6(4) . . ?
C57 C58 C59 119.6(4) . . ?
C58 C59 C60 107.3(4) . . ?
C61 C59 C58 111.9(4) . . ?
C61 C59 C60 107.6(6) . . ?
C61 C59 C62 111.2(6) . . ?
C62 C59 C58 114.9(5) . . ?
C62 C59 C60 103.3(6) . . ?
C60' C59 C58 109.3(6) . . ?
C60' C59 C61' 109.0(11) . . ?
C61' C59 C58 107.3(6) . . ?
C62' C59 C58 109.3(8) . . ?
C62' C59 C60' 113.2(12) . . ?
C62' C59 C61' 108.6(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C60' H60D 109.5 . . ?
C59 C60' H60E 109.5 . . ?
C59 C60' H60F 109.5 . . ?
H60D C60' H60E 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C59 C61' H61D 109.5 . . ?
C59 C61' H61E 109.5 . . ?
C59 C61' H61F 109.5 . . ?
H61D C61' H61E 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C59 C62' H62D 109.5 . . ?
C59 C62' H62E 109.5 . . ?
C59 C62' H62F 109.5 . . ?
H62D C62' H62E 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C63 H63A 109.5 . . ?
C66 C63 H63B 109.5 . . ?
C66 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C64 H64A 109.5 . . ?
C66 C64 H64B 109.5 . . ?
C66 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C63 C66 C64 109.4(4) . . ?
C63 C66 C65 108.6(4) . . ?
C63 C66 C67 110.2(4) . . ?
C64 C66 C65 109.1(4) . . ?
C64 C66 C67 106.2(4) . . ?
C65 C66 C67 113.4(4) . . ?
O9 C67 C66 114.7(3) . . ?
O9 C67 C68 123.9(4) . . ?
C68 C67 C66 121.4(4) . . ?
C67 C68 H68 117.4 . . ?
C69 C68 C67 125.2(4) . . ?
C69 C68 H68 117.4 . . ?
O10 C69 C68 123.4(4) . . ?
O10 C69 C70 114.9(3) . . ?
C68 C69 C70 121.7(4) . . ?
C69 C70 C71 110.1(3) . . ?
C69 C70 C72 105.6(3) . . ?
C71 C70 C72 109.5(4) . . ?
C73 C70 C69 113.3(4) . . ?
C73 C70 C71 108.7(3) . . ?
C73 C70 C72 109.5(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 C75 178.2(9) . . ?
C74 C75 H75A 109.7 . . ?
C74 C75 H75B 109.6 . . ?
C74 C75 H75C 109.0 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O12 H12A 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
O12 C76 C77 135.6(10) . . ?
O12 C76 H76A 103.3 . . ?
O12 C76 H76B 103.3 . . ?
C77 C76 H76A 103.3 . . ?
C77 C76 H76B 103.3 . . ?
H76A C76 H76B 105.2 . . ?

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 O1 C2 C1 152.2(3) . . . . ?
Gd1 O1 C2 C3 -29.0(5) . . . . ?
Gd1 O3 C19 C18 -174.5(3) . . . . ?
Gd1 O3 C19 C20 4.5(6) . . . . ?
Gd1 O5 C36 C35 27.3(4) . . . . ?
Gd1 O5 C36 C37 -154.3(3) . . . . ?
Gd1 O7 C56 C55 171.2(3) . . . . ?
Gd1 O7 C56 C57 -9.9(7) . . . . ?
Gd1 O11 C58 C57 13.4(6) . . . . ?
Gd1 O11 C58 C59 -166.0(3) . . . . ?
Gd1 N5 C35 C36 -17.4(4) . . . . ?
Gd1 N5 C35 C40 161.3(3) . . . . ?
Gd1 N5 C43 C42 -160.8(3) . . . . ?
Gd2 O1 C2 C1 7.8(4) 2_666 . . . ?
Gd2 O1 C2 C3 -173.4(3) 2_666 . . . ?
Gd2 O3 C19 C18 26.7(4) 2_666 . . . ?
Gd2 O3 C19 C20 -154.3(3) 2_666 . . . ?
Gd2 O5 C36 C35 -128.3(3) . . . . ?
Gd2 O5 C36 C37 50.1(5) . . . . ?
Gd2 O9 C67 C66 155.6(3) . . . . ?
Gd2 O9 C67 C68 -23.2(6) . . . . ?
Gd2 O10 C69 C68 -10.1(6) . . . . ?
Gd2 O10 C69 C70 168.2(3) . . . . ?
Gd2 N1 C1 C2 -5.5(4) 2_666 . . . ?
Gd2 N1 C1 C6 173.9(3) 2_666 . . . ?
Gd2 N1 C9 C8 -176.0(3) 2_666 . . . ?
Gd2 N3 C18 C19 -19.8(4) 2_666 . . . ?
Gd2 N3 C18 C23 159.9(3) 2_666 . . . ?
Gd2 N3 C26 C25 -160.4(3) 2_666 . . . ?
O1 C2 C3 C4 177.2(3) . . . . ?
O2 C14 C15 C16 -180.0(4) . . . . ?
O3 C19 C20 C21 179.3(3) . . . . ?
O4 C31 C32 C33 179.5(4) . . . . ?
O5 C36 C37 C38 -178.2(4) . . . . ?
O6 C48 C49 C50 178.1(4) . . . . ?
O7 C56 C57 C58 -1.6(7) . . . . ?
O9 C67 C68 C69 4.4(7) . . . . ?
O10 C69 C70 C71 42.8(5) . . . . ?
O10 C69 C70 C72 -75.4(4) . . . . ?
O10 C69 C70 C73 164.8(4) . . . . ?
O11 C58 C59 C60 77.2(6) . . . . ?
O11 C58 C59 C61 -40.6(7) . . . . ?
O11 C58 C59 C62 -168.6(6) . . . . ?
O11 C58 C59 C60' -1.1(10) . . . . ?
O11 C58 C59 C61' -119.2(10) . . . . ?
O11 C58 C59 C62' 123.3(11) . . . . ?
N1 C1 C2 O1 -1.0(5) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N1 C1 C6 C5 -175.6(3) . . . . ?
N1 C1 C6 C7 3.1(6) . . . . ?
N2 C5 C6 C1 178.2(3) . . . . ?
N2 C5 C6 C7 -0.5(6) . . . . ?
N2 C10 C11 C12 -168.9(4) . . . . ?
N2 C10 C11 C16 8.8(7) . . . . ?
N3 C18 C19 O3 -2.9(5) . . . . ?
N3 C18 C19 C20 178.0(3) . . . . ?
N3 C18 C23 C22 -175.6(4) . . . . ?
N3 C18 C23 C24 3.5(6) . . . . ?
N4 C22 C23 C18 179.3(3) . . . . ?
N4 C22 C23 C24 0.3(6) . . . . ?
N4 C27 C28 C29 17.6(6) . . . . ?
N4 C27 C28 C33 -159.1(4) . . . . ?
N5 C35 C36 O5 -4.5(5) . . . . ?
N5 C35 C36 C37 177.0(3) . . . . ?
N5 C35 C40 C39 -175.6(4) . . . . ?
N5 C35 C40 C41 2.3(6) . . . . ?
N6 C39 C40 C35 178.9(4) . . . . ?
N6 C39 C40 C41 1.1(6) . . . . ?
N6 C44 C45 C46 5.4(7) . . . . ?
N6 C44 C45 C50 -174.8(4) . . . . ?
C1 N1 C9 C8 0.6(6) . . . . ?
C1 C2 C3 C4 -4.0(6) . . . . ?
C1 C6 C7 C8 -0.8(6) . . . . ?
C2 C1 C6 C5 3.8(6) . . . . ?
C2 C1 C6 C7 -177.4(4) . . . . ?
C2 C3 C4 C5 2.8(6) . . . . ?
C3 C4 C5 N2 178.3(4) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C4 C5 C6 C1 -4.9(6) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C5 N2 C10 C11 -178.1(4) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
C6 C1 C2 O1 179.6(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C7 C8 C9 N1 1.7(7) . . . . ?
C9 N1 C1 C2 177.5(4) . . . . ?
C9 N1 C1 C6 -3.1(5) . . . . ?
C10 N2 C5 C4 38.7(6) . . . . ?
C10 N2 C5 C6 -144.7(4) . . . . ?
C10 C11 C12 C13 178.6(4) . . . . ?
C10 C11 C16 C15 -179.2(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C11 C16 C15 -1.4(7) . . . . ?
C12 C13 C14 O2 179.3(4) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 0.8(7) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
C17 O2 C14 C13 -176.1(4) . . . . ?
C17 O2 C14 C15 4.5(6) . . . . ?
C18 N3 C26 C25 -0.6(6) . . . . ?
C18 C19 C20 C21 -1.6(6) . . . . ?
C18 C23 C24 C25 -1.0(6) . . . . ?
C19 C18 C23 C22 4.1(6) . . . . ?
C19 C18 C23 C24 -176.9(4) . . . . ?
C19 C20 C21 C22 2.5(6) . . . . ?
C20 C21 C22 N4 177.3(4) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C18 -3.2(6) . . . . ?
C21 C22 C23 C24 177.8(4) . . . . ?
C22 N4 C27 C28 -179.1(4) . . . . ?
C22 C23 C24 C25 178.0(4) . . . . ?
C23 C18 C19 O3 177.4(3) . . . . ?
C23 C18 C19 C20 -1.7(5) . . . . ?
C23 C24 C25 C26 -2.0(7) . . . . ?
C24 C25 C26 N3 3.0(7) . . . . ?
C26 N3 C18 C19 177.6(4) . . . . ?
C26 N3 C18 C23 -2.7(6) . . . . ?
C27 N4 C22 C21 48.4(6) . . . . ?
C27 N4 C22 C23 -134.2(4) . . . . ?
C27 C28 C29 C30 -176.4(4) . . . . ?
C27 C28 C33 C32 176.3(4) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C28 C33 C32 -0.6(7) . . . . ?
C29 C30 C31 O4 -179.7(5) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 C28 0.8(7) . . . . ?
C33 C28 C29 C30 0.3(7) . . . . ?
C34 O4 C31 C30 2.8(8) . . . . ?
C34 O4 C31 C32 -177.4(5) . . . . ?
C35 N5 C43 C42 -0.2(6) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C40 C41 C42 -0.2(6) . . . . ?
C36 C35 C40 C39 3.0(6) . . . . ?
C36 C35 C40 C41 -179.0(4) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C37 C38 C39 N6 179.5(4) . . . . ?
C37 C38 C39 C40 1.4(6) . . . . ?
C38 C39 C40 C35 -2.8(6) . . . . ?
C38 C39 C40 C41 179.3(4) . . . . ?
C39 N6 C44 C45 -177.4(4) . . . . ?
C39 C40 C41 C42 177.7(4) . . . . ?
C40 C35 C36 O5 176.8(3) . . . . ?
C40 C35 C36 C37 -1.7(6) . . . . ?
C40 C41 C42 C43 -2.0(6) . . . . ?
C41 C42 C43 N5 2.3(6) . . . . ?
C43 N5 C35 C36 179.2(3) . . . . ?
C43 N5 C35 C40 -2.1(6) . . . . ?
C44 N6 C39 C38 41.9(6) . . . . ?
C44 N6 C39 C40 -140.0(4) . . . . ?
C44 C45 C46 C47 179.6(4) . . . . ?
C44 C45 C50 C49 -179.3(4) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C45 C50 C49 0.5(7) . . . . ?
C46 C47 C48 O6 -178.0(4) . . . . ?
C46 C47 C48 C49 0.7(7) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C48 C49 C50 C45 -0.2(7) . . . . ?
C50 C45 C46 C47 -0.2(7) . . . . ?
C51 O6 C48 C47 178.7(4) . . . . ?
C51 O6 C48 C49 0.1(7) . . . . ?
C52 C55 C56 O7 -55.2(5) . . . . ?
C52 C55 C56 C57 125.8(4) . . . . ?
C53 C55 C56 O7 62.9(5) . . . . ?
C53 C55 C56 C57 -116.1(4) . . . . ?
C54 C55 C56 O7 -176.2(4) . . . . ?
C54 C55 C56 C57 4.8(6) . . . . ?
C55 C56 C57 C58 177.3(4) . . . . ?
C56 C57 C58 O11 -0.4(7) . . . . ?
C56 C57 C58 C59 179.0(4) . . . . ?
C57 C58 C59 C60 -102.3(6) . . . . ?
C57 C58 C59 C61 140.0(6) . . . . ?
C57 C58 C59 C62 12.0(7) . . . . ?
C57 C58 C59 C60' 179.4(9) . . . . ?
C57 C58 C59 C61' 61.4(11) . . . . ?
C57 C58 C59 C62' -56.2(12) . . . . ?
C63 C66 C67 O9 49.4(5) . . . . ?
C63 C66 C67 C68 -131.7(4) . . . . ?
C64 C66 C67 O9 -68.9(5) . . . . ?
C64 C66 C67 C68 110.0(5) . . . . ?
C65 C66 C67 O9 171.3(4) . . . . ?
C65 C66 C67 C68 -9.8(6) . . . . ?
C66 C67 C68 C69 -174.3(4) . . . . ?
C67 C68 C69 O10 11.9(7) . . . . ?
C67 C68 C69 C70 -166.3(4) . . . . ?
C68 C69 C70 C71 -138.9(4) . . . . ?
C68 C69 C70 C72 102.9(4) . . . . ?
C68 C69 C70 C73 -16.9(5) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 1544680'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H156 N12 O22 Tb4, 2(C2 H3 N), 2(C2 H6 O)'
_chemical_formula_sum            'C154 H174 N14 O24 Tb4'
_chemical_formula_weight         3240.74
_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'
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'
Tb Tb -0.1723 4.1537 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9673(6)
_cell_length_b                   15.9870(6)
_cell_length_c                   17.9639(8)
_cell_angle_alpha                67.936(4)
_cell_angle_beta                 74.001(6)
_cell_angle_gamma                71.656(5)
_cell_volume                     3720.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11445
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1648
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41002
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9753
	          2theta: -15.0921
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9753
	          2theta: -15.0921
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9753
	          2theta: -15.0921
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.053791
_diffrn_orient_matrix_UB_12      0.013846
_diffrn_orient_matrix_UB_13      -0.045092
_diffrn_orient_matrix_UB_21      -0.031368
_diffrn_orient_matrix_UB_22      -0.006038
_diffrn_orient_matrix_UB_23      0.061695
_diffrn_orient_matrix_UB_31      0.029548
_diffrn_orient_matrix_UB_32      0.053403
_diffrn_orient_matrix_UB_33      -0.001518
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11703
_reflns_number_total             12988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.372
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         12988
_refine_ls_number_restraints     641
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.074
_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)+(0.0414P)²+6.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H12A of O12
2. Restrained distances
 C63-C64 = C63-C65 = C63-C66 = C63-C64' = C63-C65' = C63-C66'
 1.54 with sigma of 0.01
 H11-O11
 0.85 with sigma of 0.02
 H66D-H75C
 2.2 with sigma of 0.02
 H75B-H66F
 2.2 with sigma of 0.02
 C74-O12
 1 with sigma of 0.02
 H66D-H75B
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C66 \\sim C64' \\sim C65' \\sim C66': within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65')=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C66')=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 O11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C57(H57),
  C68(H68)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C64'(H64D,H64E,H64F), C65'(H65D,H65E,H65F), C66'(H66D,
 H66E,H66F), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C77(H77A,H77B,H77C), C75(H75A,H75B,H75C)
5.e Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_atom_sites_solution_hydrogens   geom
_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
Tb1 Tb 0.13920(2) 0.11574(2) 0.36149(2) 0.01524(6) Uani 1 1 d . . . . .
Tb2 Tb 0.10815(2) -0.10736(2) 0.49653(2) 0.01556(6) Uani 1 1 d . . . . .
O1 O -0.03157(16) 0.17340(16) 0.36979(14) 0.0186(5) Uani 1 1 d . . . . .
O2 O -0.4761(2) 0.5439(2) -0.17457(18) 0.0462(8) Uani 1 1 d . . . . .
O3 O 0.08816(17) -0.01105(16) 0.36117(13) 0.0182(5) Uani 1 1 d . . . . .
O4 O -0.3512(3) 0.1507(3) -0.1591(2) 0.0570(10) Uani 1 1 d . . . . .
O5 O 0.23805(16) -0.03313(17) 0.42083(14) 0.0193(5) Uani 1 1 d . . . . .
O6 O 1.02654(19) -0.31756(19) 0.09435(18) 0.0356(7) Uani 1 1 d . . . . .
O7 O 0.13888(17) 0.26900(16) 0.29244(14) 0.0206(5) Uani 1 1 d . . . . .
O8 O 0.21287(17) 0.16145(17) 0.43347(14) 0.0224(5) Uani 1 1 d . . . . .
O9 O 0.22560(19) -0.24681(17) 0.53687(16) 0.0272(6) Uani 1 1 d . . . . .
O10 O 0.08713(19) -0.21422(17) 0.44953(15) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.06117(16) 0.05381(16) 0.49312(13) 0.0161(5) Uani 1 1 d D . . . .
H11 H 0.085152 0.063576 0.535259 0.019 Uiso 1 1 calc DR . . . .
N1 N -0.1848(2) 0.1055(2) 0.39306(17) 0.0193(6) Uani 1 1 d . . . . .
N2 N -0.2494(2) 0.3046(2) 0.12184(18) 0.0261(7) Uani 1 1 d . . . . .
N3 N 0.1282(2) 0.1217(2) 0.22054(16) 0.0196(6) Uani 1 1 d . . . . .
N4 N -0.0787(2) 0.0537(2) 0.09516(17) 0.0232(7) Uani 1 1 d . . . . .
N5 N 0.3139(2) 0.0952(2) 0.29068(17) 0.0207(6) Uani 1 1 d . . . . .
N6 N 0.6167(2) -0.1312(2) 0.26533(19) 0.0276(7) Uani 1 1 d . . . . .
C1 C -0.1620(2) 0.1707(2) 0.3193(2) 0.0190(7) Uani 1 1 d . . . . .
C2 C -0.0830(2) 0.2081(2) 0.3096(2) 0.0184(7) Uani 1 1 d . . . . .
C3 C -0.0625(3) 0.2767(3) 0.2380(2) 0.0242(8) Uani 1 1 d . . . . .
H3 H -0.010539 0.302917 0.230292 0.029 Uiso 1 1 calc R . . . .
C4 C -0.1169(3) 0.3091(3) 0.1758(2) 0.0275(8) Uani 1 1 d . . . . .
H4 H -0.100411 0.356565 0.127060 0.033 Uiso 1 1 calc R . . . .
C5 C -0.1932(3) 0.2742(3) 0.1832(2) 0.0241(8) Uani 1 1 d . . . . .
C6 C -0.2163(2) 0.2014(2) 0.2564(2) 0.0205(7) Uani 1 1 d . . . . .
C7 C -0.2924(3) 0.1602(3) 0.2705(2) 0.0231(8) Uani 1 1 d . . . . .
H7 H -0.330194 0.179229 0.229748 0.028 Uiso 1 1 calc R . . . .
C8 C -0.3118(3) 0.0931(3) 0.3426(2) 0.0249(8) Uani 1 1 d . . . . .
H8 H -0.361378 0.063199 0.351945 0.030 Uiso 1 1 calc R . . . .
C9 C -0.2567(3) 0.0689(2) 0.4031(2) 0.0223(8) Uani 1 1 d . . . . .
H9 H -0.272191 0.023741 0.453950 0.027 Uiso 1 1 calc R . . . .
C10 C -0.2728(3) 0.3920(3) 0.0851(2) 0.0288(9) Uani 1 1 d . . . . .
H10 H -0.254629 0.432890 0.102097 0.035 Uiso 1 1 calc R . . . .
C11 C -0.3266(3) 0.4317(3) 0.0176(2) 0.0303(9) Uani 1 1 d . . . . .
C12 C -0.3553(3) 0.5276(3) -0.0147(2) 0.0345(10) Uani 1 1 d . . . . .
H12 H -0.340251 0.566136 0.007122 0.041 Uiso 1 1 calc R . . . .
C13 C -0.4062(3) 0.5679(3) -0.0791(2) 0.0351(10) Uani 1 1 d . . . . .
H13 H -0.425459 0.633518 -0.101332 0.042 Uiso 1 1 calc R . . . .
C14 C -0.4280(3) 0.5113(3) -0.1100(2) 0.0350(10) Uani 1 1 d . . . . .
C15 C -0.4011(3) 0.4153(3) -0.0774(2) 0.0362(10) Uani 1 1 d . . . . .
H15 H -0.417797 0.376963 -0.098371 0.043 Uiso 1 1 calc R . . . .
C16 C -0.3498(3) 0.3756(3) -0.0142(2) 0.0314(9) Uani 1 1 d . . . . .
H16 H -0.330425 0.309876 0.007553 0.038 Uiso 1 1 calc R . . . .
C17 C -0.5038(3) 0.6420(3) -0.2107(3) 0.0496(13) Uani 1 1 d . . . . .
H17A H -0.446667 0.667165 -0.233395 0.074 Uiso 1 1 calc GR . . . .
H17B H -0.545026 0.669993 -0.169184 0.074 Uiso 1 1 calc GR . . . .
H17C H -0.538834 0.656451 -0.254471 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.0673(2) 0.0705(2) 0.2245(2) 0.0183(7) Uani 1 1 d . . . . .
C19 C 0.0452(2) 0.0017(2) 0.3005(2) 0.0185(7) Uani 1 1 d . . . . .
C20 C -0.0183(2) -0.0478(2) 0.3060(2) 0.0189(7) Uani 1 1 d . . . . .
H20 H -0.033028 -0.094950 0.355519 0.023 Uiso 1 1 calc R . . . .
C21 C -0.0617(3) -0.0296(2) 0.2393(2) 0.0214(7) Uani 1 1 d . . . . .
H21 H -0.106557 -0.063618 0.245603 0.026 Uiso 1 1 calc R . . . .
C22 C -0.0408(3) 0.0360(3) 0.1655(2) 0.0222(8) Uani 1 1 d . . . . .
C23 C 0.0272(3) 0.0861(2) 0.1560(2) 0.0211(7) Uani 1 1 d . . . . .
C24 C 0.0571(3) 0.1518(3) 0.0820(2) 0.0268(8) Uani 1 1 d . . . . .
H24 H 0.033226 0.163041 0.034405 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1200(3) 0.1991(3) 0.0788(2) 0.0302(9) Uani 1 1 d . . . . .
H25 H 0.141461 0.242487 0.028862 0.036 Uiso 1 1 calc R . . . .
C26 C 0.1528(3) 0.1832(3) 0.1501(2) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.194869 0.218426 0.147529 0.031 Uiso 1 1 calc R . . . .
C27 C -0.1686(3) 0.0652(3) 0.1032(2) 0.0245(8) Uani 1 1 d . . . . .
H27 H -0.207202 0.062268 0.155473 0.029 Uiso 1 1 calc R . . . .
C28 C -0.2147(3) 0.0828(3) 0.0346(2) 0.0244(8) Uani 1 1 d . . . . .
C29 C -0.3120(3) 0.1241(3) 0.0385(2) 0.0309(9) Uani 1 1 d . . . . .
H29 H -0.348721 0.136800 0.087053 0.037 Uiso 1 1 calc R . . . .
C30 C -0.3562(3) 0.1469(3) -0.0272(3) 0.0352(10) Uani 1 1 d . . . . .
H30 H -0.422527 0.175869 -0.024058 0.042 Uiso 1 1 calc R . . . .
C31 C -0.3025(3) 0.1271(3) -0.0980(3) 0.0378(10) Uani 1 1 d . . . . .
C32 C -0.2058(3) 0.0858(3) -0.1028(3) 0.0371(10) Uani 1 1 d . . . . .
H32 H -0.169152 0.072497 -0.151120 0.044 Uiso 1 1 calc R . . . .
C33 C -0.1626(3) 0.0638(3) -0.0368(2) 0.0301(9) Uani 1 1 d . . . . .
H33 H -0.096208 0.035314 -0.040268 0.036 Uiso 1 1 calc R . . . .
C34 C -0.3014(4) 0.1269(4) -0.2317(3) 0.0607(16) Uani 1 1 d . . . . .
H34A H -0.270725 0.060393 -0.216919 0.091 Uiso 1 1 calc GR . . . .
H34B H -0.252621 0.162704 -0.260314 0.091 Uiso 1 1 calc GR . . . .
H34C H -0.346946 0.141408 -0.267471 0.091 Uiso 1 1 calc GR . . . .
C35 C 0.3708(2) 0.0080(2) 0.3178(2) 0.0198(7) Uani 1 1 d . . . . .
C36 C 0.3283(2) -0.0588(2) 0.3866(2) 0.0184(7) Uani 1 1 d . . . . .
C37 C 0.3850(3) -0.1462(3) 0.4135(2) 0.0235(8) Uani 1 1 d . . . . .
H37 H 0.359563 -0.190595 0.460421 0.028 Uiso 1 1 calc R . . . .
C38 C 0.4802(3) -0.1727(3) 0.3738(2) 0.0262(8) Uani 1 1 d . . . . .
H38 H 0.516197 -0.234674 0.393476 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5214(3) -0.1103(3) 0.3071(2) 0.0244(8) Uani 1 1 d . . . . .
C40 C 0.4672(3) -0.0170(3) 0.2805(2) 0.0239(8) Uani 1 1 d . . . . .
C41 C 0.5053(3) 0.0530(3) 0.2155(2) 0.0327(9) Uani 1 1 d . . . . .
H41 H 0.569927 0.039348 0.188924 0.039 Uiso 1 1 calc R . . . .
C42 C 0.4488(3) 0.1402(3) 0.1910(3) 0.0347(10) Uani 1 1 d . . . . .
H42 H 0.473988 0.188080 0.147978 0.042 Uiso 1 1 calc R . . . .
C43 C 0.3532(3) 0.1585(3) 0.2297(2) 0.0268(8) Uani 1 1 d . . . . .
H43 H 0.314431 0.219433 0.211359 0.032 Uiso 1 1 calc R . . . .
C44 C 0.6516(3) -0.2102(3) 0.2543(2) 0.0288(9) Uani 1 1 d . . . . .
H44 H 0.612324 -0.253272 0.273308 0.035 Uiso 1 1 calc R . . . .
C45 C 0.7497(3) -0.2366(3) 0.2135(2) 0.0267(8) Uani 1 1 d . . . . .
C46 C 0.7804(3) -0.3166(3) 0.1904(3) 0.0335(9) Uani 1 1 d . . . . .
H46 H 0.737331 -0.354488 0.202200 0.040 Uiso 1 1 calc R . . . .
C47 C 0.8733(3) -0.3414(3) 0.1503(3) 0.0340(9) Uani 1 1 d . . . . .
H47 H 0.893430 -0.395856 0.134588 0.041 Uiso 1 1 calc R . . . .
C48 C 0.9369(3) -0.2864(3) 0.1331(2) 0.0265(8) Uani 1 1 d . . . . .
C49 C 0.9069(3) -0.2060(3) 0.1539(2) 0.0285(8) Uani 1 1 d . . . . .
H49 H 0.949699 -0.167497 0.141115 0.034 Uiso 1 1 calc R . . . .
C50 C 0.8139(3) -0.1818(3) 0.1935(3) 0.0327(9) Uani 1 1 d . . . . .
H50 H 0.793390 -0.126050 0.207308 0.039 Uiso 1 1 calc R . . . .
C51 C 1.0961(3) -0.2660(3) 0.0797(2) 0.0329(9) Uani 1 1 d . . . . .
H51A H 1.103547 -0.264827 0.131720 0.049 Uiso 1 1 calc GR . . . .
H51B H 1.074619 -0.202331 0.044609 0.049 Uiso 1 1 calc GR . . . .
H51C H 1.157549 -0.295717 0.052581 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.1318(3) 0.4306(3) 0.2450(2) 0.0258(8) Uani 1 1 d . . . . .
C53 C 0.1892(3) 0.4986(3) 0.2379(3) 0.0345(9) Uani 1 1 d . . . . .
H53A H 0.256871 0.475160 0.217460 0.052 Uiso 1 1 calc GR . . . .
H53B H 0.182341 0.504356 0.291708 0.052 Uiso 1 1 calc GR . . . .
H53C H 0.164999 0.559524 0.199965 0.052 Uiso 1 1 calc GR . . . .
C54 C 0.0275(3) 0.4611(3) 0.2853(2) 0.0319(9) Uani 1 1 d . . . . .
H54A H 0.025685 0.459925 0.340662 0.048 Uiso 1 1 calc GR . . . .
H54B H -0.009146 0.418640 0.287976 0.048 Uiso 1 1 calc GR . . . .
H54C H -0.000538 0.524328 0.253024 0.048 Uiso 1 1 calc GR . . . .
C55 C 0.1348(3) 0.4305(3) 0.1589(2) 0.0321(9) Uani 1 1 d . . . . .
H55A H 0.095638 0.389871 0.162167 0.048 Uiso 1 1 calc GR . . . .
H55B H 0.200979 0.407836 0.134408 0.048 Uiso 1 1 calc GR . . . .
H55C H 0.109553 0.493874 0.125055 0.048 Uiso 1 1 calc GR . . . .
C56 C 0.1693(2) 0.3314(2) 0.2990(2) 0.0210(7) Uani 1 1 d . . . . .
C57 C 0.2301(3) 0.3128(3) 0.3532(2) 0.0261(8) Uani 1 1 d . . . . .
H57 H 0.258989 0.360648 0.347093 0.031 Uiso 1 1 calc R . . . .
C58 C 0.2511(3) 0.2290(3) 0.4157(2) 0.0245(8) Uani 1 1 d . . . . .
C59 C 0.3255(3) 0.2118(3) 0.4675(3) 0.0337(9) Uani 1 1 d . . . . .
C60 C 0.2851(3) 0.1747(3) 0.5580(3) 0.0385(10) Uani 1 1 d . . . . .
H60A H 0.234801 0.224019 0.574855 0.058 Uiso 1 1 calc GR . . . .
H60B H 0.336265 0.153890 0.589677 0.058 Uiso 1 1 calc GR . . . .
H60C H 0.258067 0.122290 0.567595 0.058 Uiso 1 1 calc GR . . . .
C61 C 0.4105(3) 0.1382(4) 0.4434(3) 0.0509(13) Uani 1 1 d . . . . .
H61A H 0.388700 0.083323 0.450824 0.076 Uiso 1 1 calc GR . . . .
H61B H 0.458299 0.120633 0.477767 0.076 Uiso 1 1 calc GR . . . .
H61C H 0.439006 0.163267 0.385977 0.076 Uiso 1 1 calc GR . . . .
C62 C 0.3600(4) 0.2982(4) 0.4518(3) 0.0580(15) Uani 1 1 d . . . . .
H62A H 0.411952 0.281493 0.481820 0.087 Uiso 1 1 calc GR . . . .
H62B H 0.306848 0.344652 0.470158 0.087 Uiso 1 1 calc GR . . . .
H62C H 0.383240 0.324017 0.393205 0.087 Uiso 1 1 calc GR . . . .
C63 C 0.3153(3) -0.4036(3) 0.5905(3) 0.0363(10) Uani 1 1 d D . . . .
C64 C 0.2704(6) -0.4237(7) 0.6828(4) 0.059(3) Uani 0.621(10) 1 d D U P A 5
H64A H 0.254264 -0.366694 0.697274 0.088 Uiso 0.621(10) 1 calc GR . P A 5
H64B H 0.316412 -0.471664 0.715583 0.088 Uiso 0.621(10) 1 calc GR . P A 5
H64C H 0.212267 -0.445380 0.693750 0.088 Uiso 0.621(10) 1 calc GR . P A 5
C65 C 0.4023(6) -0.3676(6) 0.5790(7) 0.056(3) Uani 0.621(10) 1 d D U P A 5
H65A H 0.443355 -0.411623 0.618119 0.084 Uiso 0.621(10) 1 calc GR . P A 5
H65B H 0.381560 -0.307136 0.588305 0.084 Uiso 0.621(10) 1 calc GR . P A 5
H65C H 0.438144 -0.360640 0.523316 0.084 Uiso 0.621(10) 1 calc GR . P A 5
C66 C 0.3433(8) -0.5009(6) 0.5799(7) 0.066(3) Uani 0.621(10) 1 d D U P A 5
H66A H 0.287004 -0.527342 0.599348 0.099 Uiso 0.621(10) 1 calc GR . P A 5
H66B H 0.393364 -0.541654 0.611603 0.099 Uiso 0.621(10) 1 calc GR . P A 5
H66C H 0.367062 -0.495257 0.522067 0.099 Uiso 0.621(10) 1 calc GR . P A 5
C64' C 0.2700(11) -0.4771(12) 0.6567(10) 0.071(5) Uani 0.379(10) 1 d D U P A 6
H64D H 0.215224 -0.447746 0.690656 0.106 Uiso 0.379(10) 1 calc GR . P A 6
H64E H 0.317017 -0.520610 0.690662 0.106 Uiso 0.379(10) 1 calc GR . P A 6
H64F H 0.248273 -0.510700 0.632061 0.106 Uiso 0.379(10) 1 calc GR . P A 6
C65' C 0.3603(11) -0.3558(8) 0.6247(10) 0.045(4) Uani 0.379(10) 1 d D U P A 6
H65D H 0.413522 -0.400963 0.650528 0.068 Uiso 0.379(10) 1 calc GR . P A 6
H65E H 0.312236 -0.330664 0.665251 0.068 Uiso 0.379(10) 1 calc GR . P A 6
H65F H 0.384239 -0.305181 0.580244 0.068 Uiso 0.379(10) 1 calc GR . P A 6
C66' C 0.3891(11) -0.4531(12) 0.5342(7) 0.074(5) Uani 0.379(10) 1 d D U P A 6
H66D H 0.357863 -0.457027 0.494677 0.112 Uiso 0.379(10) 1 calc DGR . P A 6
H66E H 0.418271 -0.515836 0.566461 0.112 Uiso 0.379(10) 1 calc GR . P A 6
H66F H 0.438669 -0.418357 0.505048 0.112 Uiso 0.379(10) 1 calc DGR . P A 6
C67 C 0.2389(3) -0.3306(3) 0.5415(2) 0.0290(9) Uani 1 1 d . . . . .
C68 C 0.1872(3) -0.3603(3) 0.5059(3) 0.0334(9) Uani 1 1 d . . . . .
H68 H 0.201632 -0.424738 0.512794 0.040 Uiso 1 1 calc R . . . .
C69 C 0.1163(3) -0.3016(3) 0.4611(2) 0.0278(8) Uani 1 1 d . . . . .
C70 C 0.0679(3) -0.3402(3) 0.4205(2) 0.0312(9) Uani 1 1 d . . . . .
C71 C 0.0912(4) -0.2959(3) 0.3272(3) 0.0415(11) Uani 1 1 d . . . . .
H71A H 0.070653 -0.228116 0.313070 0.062 Uiso 1 1 calc GR . . . .
H71B H 0.057403 -0.317327 0.300775 0.062 Uiso 1 1 calc GR . . . .
H71C H 0.160271 -0.314110 0.308292 0.062 Uiso 1 1 calc GR . . . .
C72 C -0.0397(3) -0.3132(3) 0.4488(3) 0.0408(10) Uani 1 1 d . . . . .
H72A H -0.060437 -0.245835 0.438189 0.061 Uiso 1 1 calc GR . . . .
H72B H -0.055485 -0.344958 0.507480 0.061 Uiso 1 1 calc GR . . . .
H72C H -0.072351 -0.331394 0.419067 0.061 Uiso 1 1 calc GR . . . .
C73 C 0.0997(4) -0.4470(3) 0.4419(3) 0.0424(11) Uani 1 1 d . . . . .
H73A H 0.065092 -0.467700 0.415600 0.064 Uiso 1 1 calc GR . . . .
H73B H 0.085475 -0.475650 0.501199 0.064 Uiso 1 1 calc GR . . . .
H73C H 0.168601 -0.465366 0.422421 0.064 Uiso 1 1 calc GR . . . .
N8 N 0.3611(4) 0.2535(4) 0.0059(4) 0.0729(15) Uani 1 1 d . . . . .
C76 C 0.3657(5) 0.1922(6) -0.0096(4) 0.087(2) Uani 1 1 d . . . . .
C77 C 0.3755(7) 0.1046(7) -0.0348(6) 0.125(3) Uani 1 1 d . . . . .
H77A H 0.388819 0.048066 0.011391 0.187 Uiso 1 1 calc GR . . . .
H77B H 0.428085 0.102057 -0.081253 0.187 Uiso 1 1 calc GR . . . .
H77C H 0.315711 0.109464 -0.050219 0.187 Uiso 1 1 calc GR . . . .
O12 O 0.5321(3) -0.3598(3) 0.2051(4) 0.0898(16) Uani 1 1 d D . . . .
H12A H 0.573123 -0.362217 0.230167 0.135 Uiso 1 1 calc GR . . . .
C75 C 0.3944(6) -0.3766(5) 0.3449(3) 0.088(2) Uani 1 1 d . . . . .
H75A H 0.352209 -0.315015 0.342279 0.132 Uiso 1 1 calc GR . . . .
H75B H 0.441001 -0.391259 0.379700 0.132 Uiso 1 1 calc DGR . . . .
H75C H 0.356205 -0.423216 0.367659 0.132 Uiso 1 1 calc DGR . . . .
C74 C 0.4447(8) -0.3770(6) 0.2630(6) 0.158(4) Uani 1 1 d D . . . .
H74A H 0.395025 -0.335932 0.229882 0.189 Uiso 1 1 calc R . . . .
H74B H 0.446852 -0.440393 0.265285 0.189 Uiso 1 1 calc R . . . .


_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
Tb1 Tb2 3.8832(4) 2_556 ?
Tb1 Tb2 3.5698(3) . ?
Tb1 O1 2.411(2) . ?
Tb1 O3 2.383(2) . ?
Tb1 O5 2.395(2) . ?
Tb1 O7 2.292(2) . ?
Tb1 O8 2.329(2) . ?
Tb1 O11 2.320(2) . ?
Tb1 N3 2.547(3) . ?
Tb1 N5 2.550(3) . ?
Tb2 Tb2 3.9221(4) 2_556 ?
Tb2 O1 2.353(2) 2_556 ?
Tb2 O3 2.381(2) . ?
Tb2 O5 2.413(2) . ?
Tb2 O9 2.368(2) . ?
Tb2 O10 2.302(2) . ?
Tb2 O11 2.429(2) . ?
Tb2 O11 2.384(2) 2_556 ?
Tb2 N1 2.563(3) 2_556 ?
O1 C2 1.344(4) . ?
O2 C14 1.379(5) . ?
O2 C17 1.424(6) . ?
O3 C19 1.333(4) . ?
O4 C31 1.356(5) . ?
O4 C34 1.435(6) . ?
O5 C36 1.324(4) . ?
O6 C48 1.363(5) . ?
O6 C51 1.434(5) . ?
O7 C56 1.273(4) . ?
O8 C58 1.275(4) . ?
O9 C67 1.265(5) . ?
O10 C69 1.278(4) . ?
O11 H11 1.0000 . ?
N1 C1 1.376(4) . ?
N1 C9 1.321(5) . ?
N2 C5 1.418(4) . ?
N2 C10 1.280(5) . ?
N3 C18 1.376(4) . ?
N3 C26 1.319(4) . ?
N4 C22 1.422(4) . ?
N4 C27 1.273(5) . ?
N5 C35 1.369(5) . ?
N5 C43 1.325(5) . ?
N6 C39 1.417(5) . ?
N6 C44 1.274(5) . ?
C1 C2 1.429(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.373(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 C6 1.433(5) . ?
C6 C7 1.408(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.469(5) . ?
C11 C12 1.388(6) . ?
C11 C16 1.395(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.426(5) . ?
C18 C23 1.422(5) . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(5) . ?
C22 C23 1.422(5) . ?
C23 C24 1.411(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.470(5) . ?
C28 C29 1.390(5) . ?
C28 C33 1.392(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(6) . ?
C31 C32 1.383(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.441(5) . ?
C35 C40 1.413(5) . ?
C36 C37 1.372(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.416(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(5) . ?
C39 C40 1.424(5) . ?
C40 C41 1.412(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.361(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.456(5) . ?
C45 C46 1.393(6) . ?
C45 C50 1.386(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(6) . ?
C48 C49 1.378(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.536(5) . ?
C52 C54 1.537(5) . ?
C52 C55 1.536(5) . ?
C52 C56 1.534(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.402(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.398(5) . ?
C58 C59 1.538(5) . ?
C59 C60 1.523(6) . ?
C59 C61 1.525(7) . ?
C59 C62 1.527(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.558(7) . ?
C63 C65 1.518(7) . ?
C63 C66 1.550(7) . ?
C63 C64' 1.504(9) . ?
C63 C65' 1.522(8) . ?
C63 C66' 1.518(8) . ?
C63 C67 1.545(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67 C68 1.401(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(6) . ?
C69 C70 1.533(5) . ?
C70 C71 1.541(6) . ?
C70 C72 1.521(6) . ?
C70 C73 1.544(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N8 C76 1.094(10) . ?
C76 C77 1.579(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C74 1.460(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C74 1.457(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?

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
Tb2 Tb1 Tb2 63.341(7) . 2_556 ?
O1 Tb1 Tb2 34.91(5) . 2_556 ?
O1 Tb1 Tb2 90.61(5) . . ?
O1 Tb1 N3 81.45(8) . . ?
O1 Tb1 N5 155.79(8) . . ?
O3 Tb1 Tb2 71.04(6) . 2_556 ?
O3 Tb1 Tb2 41.45(5) . . ?
O3 Tb1 O1 76.42(8) . . ?
O3 Tb1 O5 66.42(8) . . ?
O3 Tb1 N3 65.76(8) . . ?
O3 Tb1 N5 106.05(9) . . ?
O5 Tb1 Tb2 42.24(5) . . ?
O5 Tb1 Tb2 103.12(5) . 2_556 ?
O5 Tb1 O1 132.84(8) . . ?
O5 Tb1 N3 106.97(9) . . ?
O5 Tb1 N5 66.46(8) . . ?
O7 Tb1 Tb2 107.36(6) . 2_556 ?
O7 Tb1 Tb2 169.60(6) . . ?
O7 Tb1 O1 82.78(8) . . ?
O7 Tb1 O3 142.64(8) . . ?
O7 Tb1 O5 143.85(8) . . ?
O7 Tb1 O8 73.67(8) . . ?
O7 Tb1 O11 127.24(8) . . ?
O7 Tb1 N3 80.82(9) . . ?
O7 Tb1 N5 81.47(9) . . ?
O8 Tb1 Tb2 100.76(6) . 2_556 ?
O8 Tb1 Tb2 102.65(6) . . ?
O8 Tb1 O1 117.54(8) . . ?
O8 Tb1 O3 143.65(8) . . ?
O8 Tb1 O5 82.03(8) . . ?
O8 Tb1 N3 145.16(9) . . ?
O8 Tb1 N5 75.15(9) . . ?
O11 Tb1 Tb2 42.44(6) . . ?
O11 Tb1 Tb2 34.90(5) . 2_556 ?
O11 Tb1 O1 69.80(8) . . ?
O11 Tb1 O3 73.46(8) . . ?
O11 Tb1 O5 72.47(8) . . ?
O11 Tb1 O8 80.36(8) . . ?
O11 Tb1 N3 134.46(8) . . ?
O11 Tb1 N5 134.34(8) . . ?
N3 Tb1 Tb2 106.22(6) . . ?
N3 Tb1 Tb2 109.36(6) . 2_556 ?
N3 Tb1 N5 77.97(9) . . ?
N5 Tb1 Tb2 107.25(7) . . ?
N5 Tb1 Tb2 169.06(6) . 2_556 ?
Tb1 Tb2 Tb1 116.658(7) . 2_556 ?
Tb1 Tb2 Tb2 54.430(6) 2_556 2_556 ?
Tb1 Tb2 Tb2 62.229(7) . 2_556 ?
O1 Tb2 Tb1 138.72(6) 2_556 . ?
O1 Tb2 Tb1 35.91(5) 2_556 2_556 ?
O1 Tb2 Tb2 83.23(6) 2_556 2_556 ?
O1 Tb2 O3 146.18(8) 2_556 . ?
O1 Tb2 O5 142.36(8) 2_556 . ?
O1 Tb2 O9 80.34(8) 2_556 . ?
O1 Tb2 O11 69.73(8) 2_556 2_556 ?
O1 Tb2 O11 98.60(8) 2_556 . ?
O1 Tb2 N1 66.56(8) 2_556 2_556 ?
O3 Tb2 Tb1 110.34(6) . 2_556 ?
O3 Tb2 Tb1 41.48(5) . . ?
O3 Tb2 Tb2 70.26(6) . 2_556 ?
O3 Tb2 O5 66.17(8) . . ?
O3 Tb2 O11 76.51(8) . 2_556 ?
O3 Tb2 O11 71.55(7) . . ?
O3 Tb2 N1 135.86(8) . 2_556 ?
O5 Tb2 Tb1 41.87(6) . . ?
O5 Tb2 Tb1 152.77(6) . 2_556 ?
O5 Tb2 Tb2 101.69(6) . 2_556 ?
O5 Tb2 O11 70.31(8) . . ?
O5 Tb2 N1 75.81(8) . 2_556 ?
O9 Tb2 Tb1 112.47(6) . 2_556 ?
O9 Tb2 Tb1 129.05(6) . . ?
O9 Tb2 Tb2 162.12(6) . 2_556 ?
O9 Tb2 O3 127.61(9) . . ?
O9 Tb2 O5 87.28(8) . . ?
O9 Tb2 O11 139.86(8) . 2_556 ?
O9 Tb2 O11 141.84(8) . . ?
O9 Tb2 N1 69.38(9) . 2_556 ?
O10 Tb2 Tb1 88.14(7) . 2_556 ?
O10 Tb2 Tb1 121.28(6) . . ?
O10 Tb2 Tb2 116.13(6) . 2_556 ?
O10 Tb2 O1 93.07(9) . 2_556 ?
O10 Tb2 O3 80.79(8) . . ?
O10 Tb2 O5 116.66(9) . . ?
O10 Tb2 O9 71.95(9) . . ?
O10 Tb2 O11 83.32(8) . 2_556 ?
O10 Tb2 O11 145.61(8) . . ?
O10 Tb2 N1 138.60(9) . 2_556 ?
O11 Tb2 Tb1 40.12(5) . . ?
O11 Tb2 Tb1 82.88(5) . 2_556 ?
O11 Tb2 Tb1 90.72(5) 2_556 . ?
O11 Tb2 Tb1 33.83(5) 2_556 2_556 ?
O11 Tb2 Tb2 35.82(5) 2_556 2_556 ?
O11 Tb2 Tb2 35.05(5) . 2_556 ?
O11 Tb2 O5 132.58(8) 2_556 . ?
O11 Tb2 O11 70.86(9) 2_556 . ?
O11 Tb2 N1 118.48(8) 2_556 2_556 ?
O11 Tb2 N1 75.25(8) . 2_556 ?
N1 Tb2 Tb1 94.80(6) 2_556 . ?
N1 Tb2 Tb1 93.24(6) 2_556 2_556 ?
N1 Tb2 Tb2 97.59(6) 2_556 2_556 ?
Tb2 O1 Tb1 109.19(9) 2_556 . ?
C2 O1 Tb1 128.9(2) . . ?
C2 O1 Tb2 118.0(2) . 2_556 ?
C14 O2 C17 117.2(4) . . ?
Tb2 O3 Tb1 97.06(8) . . ?
C19 O3 Tb1 118.3(2) . . ?
C19 O3 Tb2 142.8(2) . . ?
C31 O4 C34 118.6(4) . . ?
Tb1 O5 Tb2 95.89(8) . . ?
C36 O5 Tb1 121.3(2) . . ?
C36 O5 Tb2 136.8(2) . . ?
C48 O6 C51 117.2(3) . . ?
C56 O7 Tb1 137.0(2) . . ?
C58 O8 Tb1 133.9(2) . . ?
C67 O9 Tb2 136.2(2) . . ?
C69 O10 Tb2 137.4(2) . . ?
Tb1 O11 Tb2 97.44(8) . . ?
Tb1 O11 Tb2 111.27(9) . 2_556 ?
Tb1 O11 H11 112.7 . . ?
Tb2 O11 Tb2 109.14(9) 2_556 . ?
Tb2 O11 H11 112.7 . . ?
Tb2 O11 H11 112.7 2_556 . ?
C1 N1 Tb2 111.6(2) . 2_556 ?
C9 N1 Tb2 127.9(2) . 2_556 ?
C9 N1 C1 118.2(3) . . ?
C10 N2 C5 117.5(3) . . ?
C18 N3 Tb1 112.1(2) . . ?
C26 N3 Tb1 126.8(2) . . ?
C26 N3 C18 118.6(3) . . ?
C27 N4 C22 118.1(3) . . ?
C35 N5 Tb1 115.2(2) . . ?
C43 N5 Tb1 126.8(2) . . ?
C43 N5 C35 117.9(3) . . ?
C44 N6 C39 119.4(3) . . ?
N1 C1 C2 117.1(3) . . ?
N1 C1 C6 121.6(3) . . ?
C6 C1 C2 121.3(3) . . ?
O1 C2 C1 118.7(3) . . ?
O1 C2 C3 123.5(3) . . ?
C3 C2 C1 117.7(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
N2 C5 C6 117.8(3) . . ?
C4 C5 N2 123.8(3) . . ?
C4 C5 C6 118.4(3) . . ?
C1 C6 C5 118.9(3) . . ?
C7 C6 C1 117.7(3) . . ?
C7 C6 C5 123.3(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 123.7(3) . . ?
N1 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C11 122.7(4) . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C16 119.4(4) . . ?
C16 C11 C10 121.7(4) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
O2 C14 C15 115.4(4) . . ?
C13 C14 O2 123.8(4) . . ?
C13 C14 C15 120.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 117.3(3) . . ?
N3 C18 C23 121.4(3) . . ?
C23 C18 C19 121.3(3) . . ?
O3 C19 C18 117.8(3) . . ?
O3 C19 C20 124.5(3) . . ?
C20 C19 C18 117.7(3) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 N4 124.1(3) . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 N4 116.9(3) . . ?
C22 C23 C18 118.9(3) . . ?
C24 C23 C18 117.4(3) . . ?
C24 C23 C22 123.7(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
N3 C26 C25 123.2(3) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N4 C27 H27 118.8 . . ?
N4 C27 C28 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 C33 118.4(3) . . ?
C33 C28 C27 121.7(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
O4 C31 C30 115.8(4) . . ?
O4 C31 C32 123.9(4) . . ?
C32 C31 C30 120.2(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 117.3(3) . . ?
N5 C35 C40 122.3(3) . . ?
C40 C35 C36 120.4(3) . . ?
O5 C36 C35 119.2(3) . . ?
O5 C36 C37 123.5(3) . . ?
C37 C36 C35 117.3(3) . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.4 . . ?
N6 C39 C40 117.2(3) . . ?
C38 C39 N6 124.3(3) . . ?
C38 C39 C40 118.4(3) . . ?
C35 C40 C39 120.2(3) . . ?
C41 C40 C35 117.4(3) . . ?
C41 C40 C39 122.4(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
N5 C43 C42 123.3(4) . . ?
N5 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
N6 C44 H44 119.0 . . ?
N6 C44 C45 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 120.3(4) . . ?
C50 C45 C44 121.6(4) . . ?
C50 C45 C46 118.0(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
O6 C48 C47 115.2(3) . . ?
O6 C48 C49 124.7(4) . . ?
C49 C48 C47 120.0(4) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.9(4) . . ?
C49 C50 H50 119.1 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 110.0(3) . . ?
C53 C52 C55 108.5(3) . . ?
C55 C52 C54 109.6(3) . . ?
C56 C52 C53 113.0(3) . . ?
C56 C52 C54 105.8(3) . . ?
C56 C52 C55 109.9(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O7 C56 C52 115.1(3) . . ?
O7 C56 C57 123.3(3) . . ?
C57 C56 C52 121.6(3) . . ?
C56 C57 H57 117.6 . . ?
C58 C57 C56 124.7(3) . . ?
C58 C57 H57 117.6 . . ?
O8 C58 C57 123.9(3) . . ?
O8 C58 C59 115.1(3) . . ?
C57 C58 C59 121.0(3) . . ?
C60 C59 C58 110.3(3) . . ?
C60 C59 C61 109.4(4) . . ?
C60 C59 C62 109.2(4) . . ?
C61 C59 C58 105.9(3) . . ?
C61 C59 C62 108.7(4) . . ?
C62 C59 C58 113.2(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 105.7(6) . . ?
C65 C63 C66 112.1(6) . . ?
C65 C63 C67 112.5(4) . . ?
C66 C63 C64 102.7(6) . . ?
C64' C63 C65' 112.0(10) . . ?
C64' C63 C66' 105.7(11) . . ?
C64' C63 C67 109.3(7) . . ?
C65' C63 C67 109.6(5) . . ?
C66' C63 C65' 111.8(10) . . ?
C66' C63 C67 108.3(5) . . ?
C67 C63 C64 107.5(4) . . ?
C67 C63 C66 115.3(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64' H64D 109.5 . . ?
C63 C64' H64E 109.5 . . ?
C63 C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C63 C65' H65D 109.5 . . ?
C63 C65' H65E 109.5 . . ?
C63 C65' H65F 109.5 . . ?
H65D C65' H65E 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C63 C66' H66D 109.5 . . ?
C63 C66' H66E 109.5 . . ?
C63 C66' H66F 109.5 . . ?
H66D C66' H66E 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
O9 C67 C63 117.5(3) . . ?
O9 C67 C68 123.5(4) . . ?
C68 C67 C63 118.9(3) . . ?
C67 C68 H68 117.8 . . ?
C69 C68 C67 124.3(4) . . ?
C69 C68 H68 117.8 . . ?
O10 C69 C68 124.6(4) . . ?
O10 C69 C70 115.1(3) . . ?
C68 C69 C70 120.3(3) . . ?
C69 C70 C71 108.9(3) . . ?
C69 C70 C73 113.2(3) . . ?
C71 C70 C73 109.0(3) . . ?
C72 C70 C69 108.2(3) . . ?
C72 C70 C71 109.0(4) . . ?
C72 C70 C73 108.5(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N8 C76 C77 177.8(9) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 O12 H12A 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
O12 C74 H74A 101.4 . . ?
O12 C74 H74B 101.4 . . ?
C75 C74 O12 142.2(11) . . ?
C75 C74 H74A 101.4 . . ?
C75 C74 H74B 101.4 . . ?
H74A C74 H74B 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O7 0.95 2.59 3.370(4) 139.8 .
C20 H20 O10 0.95 2.61 3.266(4) 126.4 .
C37 H37 O9 0.95 2.32 3.164(4) 147.1 .

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
Tb1 O1 C2 C1 128.1(3) . . . . ?
Tb1 O1 C2 C3 -50.4(5) . . . . ?
Tb1 O3 C19 C18 26.3(4) . . . . ?
Tb1 O3 C19 C20 -154.4(3) . . . . ?
Tb1 O5 C36 C35 7.2(4) . . . . ?
Tb1 O5 C36 C37 -173.4(3) . . . . ?
Tb1 O7 C56 C52 -168.0(2) . . . . ?
Tb1 O7 C56 C57 9.8(5) . . . . ?
Tb1 O8 C58 C57 22.7(6) . . . . ?
Tb1 O8 C58 C59 -156.1(3) . . . . ?
Tb1 N3 C18 C19 -19.3(4) . . . . ?
Tb1 N3 C18 C23 160.1(3) . . . . ?
Tb1 N3 C26 C25 -160.7(3) . . . . ?
Tb1 N5 C35 C36 -5.1(4) . . . . ?
Tb1 N5 C35 C40 174.7(3) . . . . ?
Tb1 N5 C43 C42 -176.2(3) . . . . ?
Tb2 O1 C2 C1 -26.8(4) 2_556 . . . ?
Tb2 O1 C2 C3 154.7(3) 2_556 . . . ?
Tb2 O3 C19 C18 -173.9(2) . . . . ?
Tb2 O3 C19 C20 5.3(6) . . . . ?
Tb2 O5 C36 C35 152.6(2) . . . . ?
Tb2 O5 C36 C37 -28.0(5) . . . . ?
Tb2 O9 C67 C63 -166.2(2) . . . . ?
Tb2 O9 C67 C68 12.7(6) . . . . ?
Tb2 O10 C69 C68 -8.6(6) . . . . ?
Tb2 O10 C69 C70 172.2(3) . . . . ?
Tb2 N1 C1 C2 16.6(4) 2_556 . . . ?
Tb2 N1 C1 C6 -161.6(3) 2_556 . . . ?
Tb2 N1 C9 C8 161.1(3) 2_556 . . . ?
O1 C2 C3 C4 178.2(3) . . . . ?
O2 C14 C15 C16 177.9(4) . . . . ?
O3 C19 C20 C21 179.3(3) . . . . ?
O4 C31 C32 C33 -179.7(4) . . . . ?
O5 C36 C37 C38 177.5(3) . . . . ?
O6 C48 C49 C50 -179.8(4) . . . . ?
O7 C56 C57 C58 -11.6(6) . . . . ?
O8 C58 C59 C60 -49.9(5) . . . . ?
O8 C58 C59 C61 68.4(4) . . . . ?
O8 C58 C59 C62 -172.6(4) . . . . ?
O9 C67 C68 C69 0.5(7) . . . . ?
O10 C69 C70 C71 63.2(4) . . . . ?
O10 C69 C70 C72 -55.2(4) . . . . ?
O10 C69 C70 C73 -175.4(3) . . . . ?
N1 C1 C2 O1 4.7(5) . . . . ?
N1 C1 C2 C3 -176.6(3) . . . . ?
N1 C1 C6 C5 175.6(3) . . . . ?
N1 C1 C6 C7 -2.6(5) . . . . ?
N2 C5 C6 C1 -179.1(3) . . . . ?
N2 C5 C6 C7 -1.0(5) . . . . ?
N2 C10 C11 C12 175.2(4) . . . . ?
N2 C10 C11 C16 -4.5(6) . . . . ?
N3 C18 C19 O3 -2.8(5) . . . . ?
N3 C18 C19 C20 177.9(3) . . . . ?
N3 C18 C23 C22 -175.3(3) . . . . ?
N3 C18 C23 C24 4.1(5) . . . . ?
N4 C22 C23 C18 -179.8(3) . . . . ?
N4 C22 C23 C24 0.8(5) . . . . ?
N4 C27 C28 C29 -159.0(4) . . . . ?
N4 C27 C28 C33 17.4(6) . . . . ?
N5 C35 C36 O5 -0.9(5) . . . . ?
N5 C35 C36 C37 179.7(3) . . . . ?
N5 C35 C40 C39 -175.5(3) . . . . ?
N5 C35 C40 C41 2.7(5) . . . . ?
N6 C39 C40 C35 178.0(3) . . . . ?
N6 C39 C40 C41 0.0(5) . . . . ?
N6 C44 C45 C46 -169.2(4) . . . . ?
N6 C44 C45 C50 8.1(6) . . . . ?
C1 N1 C9 C8 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C6 C7 C8 -0.1(5) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C1 C6 C7 179.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 N2 -179.7(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 N2 C10 C11 176.8(3) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C6 C1 C2 O1 -177.1(3) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C7 C8 C9 N1 -2.3(6) . . . . ?
C9 N1 C1 C2 -179.1(3) . . . . ?
C9 N1 C1 C6 2.7(5) . . . . ?
C10 N2 C5 C4 -42.4(5) . . . . ?
C10 N2 C5 C6 139.0(4) . . . . ?
C10 C11 C12 C13 179.7(4) . . . . ?
C10 C11 C16 C15 179.6(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 O2 -178.6(4) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C11 1.1(6) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C17 O2 C14 C13 0.3(6) . . . . ?
C17 O2 C14 C15 -179.1(4) . . . . ?
C18 N3 C26 C25 0.0(6) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C18 C23 C24 C25 -1.7(6) . . . . ?
C19 C18 C23 C22 4.0(5) . . . . ?
C19 C18 C23 C24 -176.5(3) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C20 C21 C22 N4 176.6(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C18 -3.5(5) . . . . ?
C21 C22 C23 C24 177.0(4) . . . . ?
C22 N4 C27 C28 -179.3(3) . . . . ?
C22 C23 C24 C25 177.7(4) . . . . ?
C23 C18 C19 O3 177.8(3) . . . . ?
C23 C18 C19 C20 -1.5(5) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 N3 2.4(6) . . . . ?
C26 N3 C18 C19 177.3(3) . . . . ?
C26 N3 C18 C23 -3.3(5) . . . . ?
C27 N4 C22 C21 49.0(5) . . . . ?
C27 N4 C22 C23 -134.9(4) . . . . ?
C27 C28 C29 C30 175.8(4) . . . . ?
C27 C28 C33 C32 -176.1(4) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C28 C33 C32 0.4(6) . . . . ?
C29 C30 C31 O4 179.3(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C28 -0.1(7) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C34 O4 C31 C30 -176.2(4) . . . . ?
C34 O4 C31 C32 3.8(7) . . . . ?
C35 N5 C43 C42 1.2(6) . . . . ?
C35 C36 C37 C38 -3.0(5) . . . . ?
C35 C40 C41 C42 -0.5(6) . . . . ?
C36 C35 C40 C39 4.4(5) . . . . ?
C36 C35 C40 C41 -177.5(3) . . . . ?
C36 C37 C38 C39 2.0(6) . . . . ?
C37 C38 C39 N6 178.6(3) . . . . ?
C37 C38 C39 C40 2.2(5) . . . . ?
C38 C39 C40 C35 -5.3(5) . . . . ?
C38 C39 C40 C41 176.6(4) . . . . ?
C39 N6 C44 C45 -178.6(3) . . . . ?
C39 C40 C41 C42 177.7(4) . . . . ?
C40 C35 C36 O5 179.3(3) . . . . ?
C40 C35 C36 C37 -0.2(5) . . . . ?
C40 C41 C42 C43 -1.3(6) . . . . ?
C41 C42 C43 N5 0.9(6) . . . . ?
C43 N5 C35 C36 177.1(3) . . . . ?
C43 N5 C35 C40 -3.1(5) . . . . ?
C44 N6 C39 C38 38.9(5) . . . . ?
C44 N6 C39 C40 -144.7(4) . . . . ?
C44 C45 C46 C47 178.9(4) . . . . ?
C44 C45 C50 C49 -179.3(4) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C45 C50 C49 -1.9(6) . . . . ?
C46 C47 C48 O6 179.4(4) . . . . ?
C46 C47 C48 C49 -1.8(6) . . . . ?
C47 C48 C49 C50 1.5(6) . . . . ?
C48 C49 C50 C45 0.4(6) . . . . ?
C50 C45 C46 C47 1.5(6) . . . . ?
C51 O6 C48 C47 -176.5(3) . . . . ?
C51 O6 C48 C49 4.8(5) . . . . ?
C52 C56 C57 C58 166.0(4) . . . . ?
C53 C52 C56 O7 -165.0(3) . . . . ?
C53 C52 C56 C57 17.1(5) . . . . ?
C54 C52 C56 O7 74.6(4) . . . . ?
C54 C52 C56 C57 -103.2(4) . . . . ?
C55 C52 C56 O7 -43.7(4) . . . . ?
C55 C52 C56 C57 138.5(4) . . . . ?
C56 C57 C58 O8 -4.2(6) . . . . ?
C56 C57 C58 C59 174.5(4) . . . . ?
C57 C58 C59 C60 131.3(4) . . . . ?
C57 C58 C59 C61 -110.5(4) . . . . ?
C57 C58 C59 C62 8.5(6) . . . . ?
C63 C67 C68 C69 179.4(4) . . . . ?
C64 C63 C67 O9 78.0(6) . . . . ?
C64 C63 C67 C68 -100.9(6) . . . . ?
C65 C63 C67 O9 -37.9(7) . . . . ?
C65 C63 C67 C68 143.2(6) . . . . ?
C66 C63 C67 O9 -168.2(6) . . . . ?
C66 C63 C67 C68 12.9(7) . . . . ?
C64' C63 C67 O9 123.3(10) . . . . ?
C64' C63 C67 C68 -55.7(11) . . . . ?
C65' C63 C67 O9 0.1(9) . . . . ?
C65' C63 C67 C68 -178.8(8) . . . . ?
C66' C63 C67 O9 -122.0(10) . . . . ?
C66' C63 C67 C68 59.0(10) . . . . ?
C67 C68 C69 O10 -2.7(7) . . . . ?
C67 C68 C69 C70 176.4(4) . . . . ?
C68 C69 C70 C71 -116.0(4) . . . . ?
C68 C69 C70 C72 125.6(4) . . . . ?
C68 C69 C70 C73 5.4(5) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1544675'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H54 Dy2 N6 O11), 2.5(C2 H3 N)'
_chemical_formula_sum            'C127 H115.50 Dy4 N14.50 O22'
_chemical_formula_weight         2846.83
_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'
Dy Dy -0.1892 4.4098 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8898(9)
_cell_length_b                   19.6837(12)
_cell_length_c                   20.3485(9)
_cell_angle_alpha                76.789(3)
_cell_angle_beta                 73.047(3)
_cell_angle_gamma                87.924(4)
_cell_volume                     5923.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17272
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2838
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            65209
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17641
_reflns_number_total             20695
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1619
_refine_ls_number_reflns         20695
_refine_ls_number_restraints     904
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C88-C89 = C88-C89'
 1.52 with sigma of 0.01
 H22-O22
 0.84 with sigma of 0.02
 H11-O11
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(O15') \\sim Ueq, Uanis(C89') \\sim Ueq, Uanis(C90') \\sim Ueq,
Uanis(C91') \\sim Ueq, Uanis(C92') \\sim Ueq, Uanis(C93') \\sim Ueq,
Uanis(C94') \\sim Ueq, Uanis(C95') \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124)
\\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(N15) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H88(0.55) H88A(0.45) O15(0.55) C89(0.55) C90(0.55) H90(0.55)
 C91(0.55) H91(0.55) C92(0.55) C93(0.55) H93(0.55) C94(0.55) H94(0.55)
 C95(0.55) H95A(0.55) H95B(0.55) H95C(0.55) O15'(0.45) C89'(0.45) C90'(0.45)
 H90'(0.45) C91'(0.45) H91'(0.45) C92'(0.45) C93'(0.45) H93'(0.45) C94'(0.45)
 H94'(0.45) C95'(0.45) H95D(0.45) H95E(0.45) H95F(0.45) N15(0.5) C127(0.5)
 C128(0.5) H12J(0.5) H12K(0.5) H12L(0.5)
5.a Riding coordinates:
 C57(H57A,H57B,H57C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11M), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C54(H54),
  C59(H59), C62(H62), C63(H63), C64(H64), C67(H67), C68(H68), C71(H71),
 C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C84(H84),
  C85(H85), C88(H88), C88(H88A), C90(H90), C91(H91), C93(H93), C94(H94),
 C90'(H90'), C91'(H91'), C93'(H93'), C94'(H94'), C96(H96), C97(H97), C98(H98),
 C101(H101), C102(H102), C105(H105), C107(H107), C108(H108), C110(H110),
 C111(H111), C115(H115), C120(H120)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C78(H78A,H78B,H78C), C95(H95A,
 H95B,H95C), C95'(H95D,H95E,H95F), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F),
 C117(H11G,H11H,H11I), C118(H11J,H11K,H11L), C122(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C126(H12G,H12H,H12I), C128(H12J,H12K,H12L)
;
_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
Dy1 Dy 0.46008(2) 0.41932(2) 0.47679(2) 0.02777(5) Uani 1 1 d . . . . .
Dy2 Dy 0.52962(2) 0.56819(2) 0.33862(2) 0.02901(5) Uani 1 1 d . . . . .
Dy3 Dy 0.87515(2) 0.00174(2) 1.01263(2) 0.03272(5) Uani 1 1 d . . . . .
Dy4 Dy 1.00009(2) 0.10495(2) 1.09681(2) 0.03486(5) Uani 1 1 d . . . . .
O1 O 0.48679(14) 0.35709(10) 0.58096(11) 0.0324(5) Uani 1 1 d . . . . .
O2 O 1.0050(3) -0.0767(2) 0.6564(2) 0.0996(13) Uani 1 1 d . . . . .
O3 O 0.39625(14) 0.52029(11) 0.42187(11) 0.0315(5) Uani 1 1 d . . . . .
O4 O -0.2263(2) 0.88064(18) 0.52865(16) 0.0765(10) Uani 1 1 d . . . . .
O5 O 0.51368(15) 0.44572(11) 0.34972(11) 0.0342(5) Uani 1 1 d . . . . .
O6 O 0.5115(2) 0.17650(16) -0.11914(16) 0.0728(9) Uani 1 1 d . . . . .
O7 O 0.43193(16) 0.30896(12) 0.46600(13) 0.0409(6) Uani 1 1 d . . . . .
O8 O 0.31426(14) 0.39001(11) 0.54139(12) 0.0341(5) Uani 1 1 d . . . . .
O9 O 0.67492(15) 0.53937(12) 0.29747(13) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.59753(15) 0.66595(11) 0.25831(12) 0.0394(5) Uani 1 1 d . . . . .
O11 O 0.56656(14) 0.51064(11) 0.43919(11) 0.0291(5) Uani 1 1 d D . . . .
O12 O 0.86326(15) -0.04660(13) 0.91749(13) 0.0419(6) Uani 1 1 d . . . . .
O13 O 0.36856(17) -0.09476(14) 0.58764(14) 0.0492(6) Uani 1 1 d . . . . .
O14 O 0.88050(14) 0.10829(12) 1.04630(11) 0.0360(5) Uani 1 1 d . . . . .
O16 O 1.08079(15) 0.11726(12) 0.97793(12) 0.0385(5) Uani 1 1 d . . . . .
O17 O 0.9082(3) 0.60113(17) 0.5728(2) 0.1014(15) Uani 1 1 d . . . . .
O18 O 0.73157(14) 0.03093(13) 1.02348(13) 0.0413(6) Uani 1 1 d . . . . .
O19 O 0.79395(15) -0.04565(13) 1.12944(12) 0.0450(6) Uani 1 1 d . . . . .
O20 O 0.90334(15) 0.16120(13) 1.17252(13) 0.0439(6) Uani 1 1 d . . . . .
O21 O 0.95413(18) 0.02406(14) 1.20272(13) 0.0537(7) Uani 1 1 d . . . . .
O22 O 0.98386(14) -0.00143(13) 1.06880(12) 0.0336(5) Uani 1 1 d D . . . .
N1 N 0.60551(18) 0.35480(13) 0.45689(14) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.7202(2) 0.13821(15) 0.56527(17) 0.0452(7) Uani 1 1 d . . . . .
N3 N 0.39705(17) 0.63404(13) 0.31946(13) 0.0310(6) Uani 1 1 d . U . . .
N4 N 0.11392(18) 0.69969(14) 0.45526(15) 0.0361(6) Uani 1 1 d . U . . .
N5 N 0.5277(2) 0.53848(15) 0.22525(15) 0.0420(7) Uani 1 1 d . U . . .
N6 N 0.5352(2) 0.34612(17) 0.10876(17) 0.0517(8) Uani 1 1 d . U . . .
N7 N 0.89639(19) -0.14770(16) 0.84591(16) 0.0432(7) Uani 1 1 d . U . . .
N8 N 0.6302(2) -0.09464(17) 0.77261(16) 0.0447(7) Uani 1 1 d . U . . .
N9 N 0.87973(18) 0.10869(16) 0.91401(15) 0.0384(7) Uani 1 1 d . U . . .
N10 N 0.7613(2) 0.33994(18) 0.88371(19) 0.0588(9) Uani 1 1 d . U . . .
N11 N 1.01720(18) 0.22971(15) 1.02800(15) 0.0394(7) Uani 1 1 d . U . . .
N12 N 1.0100(2) 0.35649(17) 0.79585(17) 0.0497(8) Uani 1 1 d . U . . .
C1 C 0.6692(2) 0.35811(17) 0.39725(18) 0.0369(8) Uani 1 1 d . U . . .
H1 H 0.671385 0.396250 0.358467 0.044 Uiso 1 1 calc R . . . .
C2 C 0.7339(2) 0.30713(19) 0.38906(19) 0.0432(8) Uani 1 1 d . U . . .
H2 H 0.779537 0.311750 0.345875 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7304(2) 0.25128(18) 0.44367(19) 0.0410(8) Uani 1 1 d . U . . .
H3 H 0.773148 0.216406 0.438307 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6632(2) 0.24500(17) 0.50829(18) 0.0357(8) Uani 1 1 d . U . . .
C5 C 0.6553(2) 0.18979(17) 0.56875(19) 0.0386(8) Uani 1 1 d . U . . .
C6 C 0.5854(2) 0.18871(17) 0.62767(19) 0.0398(8) Uani 1 1 d . U . . .
H6 H 0.577283 0.149852 0.666713 0.048 Uiso 1 1 calc R . . . .
C7 C 0.5254(2) 0.24291(16) 0.63246(18) 0.0371(8) Uani 1 1 d . U . . .
H7 H 0.477400 0.239631 0.673991 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5354(2) 0.30071(16) 0.57750(17) 0.0317(7) Uani 1 1 d . U . . .
C9 C 0.3251(2) 0.62108(16) 0.37882(17) 0.0307(7) Uani 1 1 d . U . . .
C10 C 0.6031(2) 0.29996(16) 0.51276(17) 0.0323(7) Uani 1 1 d . U . . .
C11 C 0.7447(3) 0.11465(18) 0.6204(2) 0.0455(9) Uani 1 1 d . U . . .
H11M H 0.717505 0.132880 0.660675 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8106(3) 0.0622(2) 0.6270(2) 0.0529(10) Uani 1 1 d . U . . .
C13 C 0.8480(5) 0.0277(3) 0.5771(4) 0.109(2) Uani 1 1 d . U . . .
H13 H 0.829988 0.035553 0.535426 0.131 Uiso 1 1 calc R . . . .
C14 C 0.9153(5) -0.0211(4) 0.5859(4) 0.118(2) Uani 1 1 d . U . . .
H14 H 0.942029 -0.045760 0.550427 0.141 Uiso 1 1 calc R . . . .
C15 C 0.9395(3) -0.0312(2) 0.6447(3) 0.0661(12) Uani 1 1 d . U . . .
C16 C 0.9037(3) 0.0030(3) 0.6950(3) 0.0845(16) Uani 1 1 d . U . . .
H16 H 0.923055 -0.003709 0.735924 0.101 Uiso 1 1 calc R . . . .
C17 C 0.8384(3) 0.0479(3) 0.6861(3) 0.0692(13) Uani 1 1 d . U . . .
H17 H 0.810780 0.070541 0.723036 0.083 Uiso 1 1 calc R . . . .
C18 C 1.0498(7) -0.1114(5) 0.6086(6) 0.190(5) Uani 1 1 d . U . . .
H18A H 1.008417 -0.136818 0.594650 0.286 Uiso 1 1 calc GR . . . .
H18B H 1.087962 -0.144611 0.628982 0.286 Uiso 1 1 calc GR . . . .
H18C H 1.085899 -0.078319 0.567057 0.286 Uiso 1 1 calc GR . . . .
C19 C 0.3953(2) 0.68879(17) 0.26836(17) 0.0357(8) Uani 1 1 d . U . . .
H19 H 0.445194 0.698781 0.227898 0.043 Uiso 1 1 calc R . . . .
C20 C 0.3241(2) 0.73275(17) 0.27052(18) 0.0373(8) Uani 1 1 d . U . . .
H20 H 0.324791 0.770017 0.231314 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2539(2) 0.72170(17) 0.32920(18) 0.0352(7) Uani 1 1 d . U . . .
H21 H 0.205493 0.751770 0.331640 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2529(2) 0.66535(16) 0.38670(17) 0.0316(7) Uani 1 1 d . U . . .
C23 C 0.1833(2) 0.65270(16) 0.45168(17) 0.0329(7) Uani 1 1 d . U . . .
C24 C 0.1875(2) 0.59470(17) 0.50317(18) 0.0350(7) Uani 1 1 d . U . . .
H24 H 0.141482 0.585453 0.546362 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2574(2) 0.54874(17) 0.49414(17) 0.0339(7) Uani 1 1 d . U . . .
H25 H 0.256392 0.508495 0.530556 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3276(2) 0.56074(16) 0.43350(17) 0.0301(7) Uani 1 1 d . U . . .
C27 C 0.0661(2) 0.70942(19) 0.5138(2) 0.0434(8) Uani 1 1 d . U . . .
H27 H 0.079855 0.686660 0.555708 0.052 Uiso 1 1 calc R . . . .
C28 C -0.0098(2) 0.75456(19) 0.51923(19) 0.0430(8) Uani 1 1 d . U . . .
C29 C -0.0682(4) 0.7564(3) 0.5825(3) 0.105(2) Uani 1 1 d . U . . .
H29 H -0.058736 0.728440 0.624227 0.126 Uiso 1 1 calc R . . . .
C30 C -0.1416(4) 0.7979(4) 0.5881(3) 0.117(3) Uani 1 1 d . U . . .
H30 H -0.180818 0.798287 0.633244 0.141 Uiso 1 1 calc R . . . .
C31 C -0.1571(3) 0.8373(2) 0.5299(2) 0.0579(11) Uani 1 1 d . U . . .
C32 C -0.1010(4) 0.8344(3) 0.4675(3) 0.104(2) Uani 1 1 d . U . . .
H32 H -0.111953 0.860883 0.425733 0.124 Uiso 1 1 calc R . . . .
C33 C -0.0275(3) 0.7943(3) 0.4619(2) 0.0863(18) Uani 1 1 d . U . . .
H33 H 0.011674 0.794768 0.416518 0.104 Uiso 1 1 calc R . . . .
C34 C -0.2874(4) 0.8825(4) 0.5944(3) 0.114(2) Uani 1 1 d . U . . .
H34A H -0.313808 0.835667 0.617572 0.171 Uiso 1 1 calc GR . . . .
H34B H -0.333698 0.915013 0.586992 0.171 Uiso 1 1 calc GR . . . .
H34C H -0.257160 0.897954 0.624313 0.171 Uiso 1 1 calc GR . . . .
C35 C 0.5352(3) 0.5817(2) 0.1638(2) 0.0556(11) Uani 1 1 d . U . . .
H35 H 0.537320 0.630361 0.161625 0.067 Uiso 1 1 calc R . . . .
C36 C 0.5402(3) 0.5608(2) 0.1012(2) 0.0629(12) Uani 1 1 d . U . . .
H36 H 0.544961 0.594599 0.058582 0.075 Uiso 1 1 calc R . . . .
C37 C 0.5381(3) 0.4919(2) 0.1024(2) 0.0565(11) Uani 1 1 d . U . . .
H37 H 0.541368 0.476937 0.060573 0.068 Uiso 1 1 calc R . . . .
C38 C 0.5309(3) 0.4420(2) 0.1665(2) 0.0469(9) Uani 1 1 d . U . . .
C39 C 0.5283(3) 0.3692(2) 0.1713(2) 0.0493(9) Uani 1 1 d . U . . .
C40 C 0.5259(3) 0.3250(2) 0.2353(2) 0.0560(11) Uani 1 1 d . U . . .
H40 H 0.526368 0.276102 0.238538 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5226(3) 0.3495(2) 0.2961(2) 0.0484(9) Uani 1 1 d . U . . .
H41 H 0.521390 0.317094 0.338841 0.058 Uiso 1 1 calc R . . . .
C42 C 0.5211(2) 0.41954(17) 0.29365(18) 0.0371(8) Uani 1 1 d . U . . .
C43 C 0.5265(2) 0.46708(19) 0.22695(18) 0.0422(8) Uani 1 1 d . U . . .
C44 C 0.4846(3) 0.2954(2) 0.1125(2) 0.0510(10) Uani 1 1 d . U . . .
H44 H 0.442817 0.275895 0.156363 0.061 Uiso 1 1 calc R . . . .
C45 C 0.4890(3) 0.26646(19) 0.0514(2) 0.0448(9) Uani 1 1 d . U . . .
C46 C 0.5536(3) 0.28832(19) -0.01289(19) 0.0451(9) Uani 1 1 d . U . . .
H46 H 0.594760 0.324502 -0.018315 0.054 Uiso 1 1 calc R . . . .
C47 C 0.5587(3) 0.2581(2) -0.0688(2) 0.0489(9) Uani 1 1 d . U . . .
H47 H 0.602760 0.273703 -0.112540 0.059 Uiso 1 1 calc R . . . .
C48 C 0.4992(3) 0.2050(2) -0.0609(2) 0.0518(10) Uani 1 1 d . U . . .
C49 C 0.4335(3) 0.1826(2) 0.0018(2) 0.0568(11) Uani 1 1 d . U . . .
H49 H 0.392132 0.146701 0.006884 0.068 Uiso 1 1 calc R . . . .
C50 C 0.4297(3) 0.2140(2) 0.0574(2) 0.0572(11) Uani 1 1 d . U . . .
H50 H 0.384899 0.198969 0.100795 0.069 Uiso 1 1 calc R . . . .
C51 C 0.4642(4) 0.1148(2) -0.1112(3) 0.0827(16) Uani 1 1 d . U . . .
H51A H 0.476267 0.078521 -0.073556 0.124 Uiso 1 1 calc GR . . . .
H51B H 0.482213 0.099173 -0.155586 0.124 Uiso 1 1 calc GR . . . .
H51C H 0.401015 0.123599 -0.099064 0.124 Uiso 1 1 calc GR . . . .
C52 C 0.4129(3) 0.1859(2) 0.5031(3) 0.0741(14) Uani 1 1 d . U . . .
H52A H 0.425492 0.182898 0.453710 0.111 Uiso 1 1 calc GR . . . .
H52B H 0.366248 0.151514 0.532780 0.111 Uiso 1 1 calc GR . . . .
H52C H 0.466199 0.176232 0.518087 0.111 Uiso 1 1 calc GR . . . .
C53 C 0.3830(3) 0.25869(18) 0.5101(2) 0.0455(9) Uani 1 1 d . U . . .
C54 C 0.3084(3) 0.26670(18) 0.5622(2) 0.0456(9) Uani 1 1 d . U . . .
H54 H 0.276163 0.225694 0.591603 0.055 Uiso 1 1 calc R . . . .
C55 C 0.2762(2) 0.33167(18) 0.57499(18) 0.0398(8) Uani 1 1 d . U . . .
C56 C 0.1922(3) 0.3334(2) 0.6323(2) 0.0514(10) Uani 1 1 d . U . . .
H56A H 0.205300 0.330054 0.677067 0.077 Uiso 1 1 calc GR . . . .
H56B H 0.153362 0.293902 0.636824 0.077 Uiso 1 1 calc GR . . . .
H56C H 0.162891 0.377199 0.620455 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.8229(3) 0.5266(3) 0.2370(3) 0.0757(14) Uani 1 1 d . U . . .
H57A H 0.849032 0.524828 0.274318 0.113 Uiso 1 1 d R . . . .
H57B H 0.864242 0.547728 0.192598 0.113 Uiso 1 1 d R . . . .
H57C H 0.807382 0.480098 0.236418 0.113 Uiso 1 1 d R . . . .
C58 C 0.7415(2) 0.5690(2) 0.2488(2) 0.0469(9) Uani 1 1 d . U . . .
C59 C 0.7440(2) 0.6365(2) 0.2095(2) 0.0549(10) Uani 1 1 d . U . . .
H59 H 0.797628 0.653250 0.174392 0.066 Uiso 1 1 calc R . . . .
C60 C 0.6742(2) 0.6825(2) 0.2168(2) 0.0462(9) Uani 1 1 d . U . . .
C61 C 0.6870(3) 0.7572(3) 0.1746(3) 0.0789(15) Uani 1 1 d . U . . .
H61A H 0.651403 0.764608 0.141670 0.118 Uiso 1 1 calc GR . . . .
H61B H 0.749263 0.766608 0.148057 0.118 Uiso 1 1 calc GR . . . .
H61C H 0.668669 0.788867 0.206647 0.118 Uiso 1 1 calc GR . . . .
C62 C 0.9116(3) -0.1974(2) 0.8102(2) 0.0511(10) Uani 1 1 d . U . . .
H62 H 0.964914 -0.221632 0.806922 0.061 Uiso 1 1 calc R . . . .
C63 C 0.8530(3) -0.2161(2) 0.7767(2) 0.0563(11) Uani 1 1 d . U . . .
H63 H 0.865223 -0.254085 0.754152 0.068 Uiso 1 1 calc R . . . .
C64 C 0.7783(3) -0.1793(2) 0.7768(2) 0.0515(10) Uani 1 1 d . U . . .
H64 H 0.738586 -0.191436 0.754000 0.062 Uiso 1 1 calc R . . . .
C65 C 0.7606(2) -0.1232(2) 0.81097(19) 0.0446(9) Uani 1 1 d . U . . .
C66 C 0.6875(2) -0.0794(2) 0.8099(2) 0.0439(9) Uani 1 1 d . U . . .
C67 C 0.6738(2) -0.0290(2) 0.8483(2) 0.0465(9) Uani 1 1 d . U . . .
H67 H 0.623517 -0.001159 0.849534 0.056 Uiso 1 1 calc R . . . .
C68 C 0.7309(2) -0.0167(2) 0.8858(2) 0.0455(9) Uani 1 1 d . U . . .
H68 H 0.718784 0.019016 0.911429 0.055 Uiso 1 1 calc R . . . .
C69 C 0.8050(2) -0.05642(19) 0.88568(18) 0.0393(8) Uani 1 1 d . U . . .
C70 C 0.8203(2) -0.1104(2) 0.84684(19) 0.0424(8) Uani 1 1 d . U . . .
C71 C 0.5962(2) -0.0446(2) 0.73847(19) 0.0410(8) Uani 1 1 d . U . . .
H71 H 0.611414 0.001938 0.737468 0.049 Uiso 1 1 calc R . . . .
C72 C 0.5343(2) -0.05593(18) 0.70052(18) 0.0364(8) Uani 1 1 d . U . . .
C73 C 0.5103(2) -0.00125(18) 0.65446(19) 0.0394(8) Uani 1 1 d . U . . .
H73 H 0.532341 0.044564 0.648974 0.047 Uiso 1 1 calc R . . . .
C74 C 0.4545(2) -0.01158(18) 0.61572(18) 0.0395(8) Uani 1 1 d . U . . .
H74 H 0.438315 0.026812 0.584478 0.047 Uiso 1 1 calc R . . . .
C75 C 0.4228(2) -0.07844(18) 0.62331(18) 0.0379(8) Uani 1 1 d . U . . .
C76 C 0.4462(3) -0.1336(2) 0.6700(2) 0.0515(10) Uani 1 1 d . U . . .
H76 H 0.424387 -0.179474 0.675506 0.062 Uiso 1 1 calc R . . . .
C77 C 0.5005(2) -0.1227(2) 0.7083(2) 0.0500(9) Uani 1 1 d . U . . .
H77 H 0.515266 -0.160936 0.740460 0.060 Uiso 1 1 calc R . . . .
C78 C 0.3435(3) -0.0400(2) 0.5391(2) 0.0536(10) Uani 1 1 d . U . . .
H78A H 0.309326 -0.006501 0.564423 0.080 Uiso 1 1 calc GR . . . .
H78B H 0.307442 -0.059322 0.515591 0.080 Uiso 1 1 calc GR . . . .
H78C H 0.396233 -0.016333 0.503841 0.080 Uiso 1 1 calc GR . . . .
C79 C 0.8877(2) 0.1115(2) 0.84646(19) 0.0460(9) Uani 1 1 d . U . . .
H79 H 0.909949 0.072191 0.827849 0.055 Uiso 1 1 calc R . . . .
C80 C 0.8650(3) 0.1694(2) 0.8017(2) 0.0539(10) Uani 1 1 d . U . . .
H80 H 0.873667 0.169745 0.753445 0.065 Uiso 1 1 calc R . . . .
C81 C 0.8304(3) 0.2250(2) 0.8278(2) 0.0512(10) Uani 1 1 d . U . . .
H81 H 0.812734 0.263876 0.798026 0.061 Uiso 1 1 calc R . . . .
C82 C 0.8206(2) 0.2257(2) 0.8988(2) 0.0441(9) Uani 1 1 d . U . . .
C83 C 0.7860(2) 0.2823(2) 0.9291(2) 0.0467(9) Uani 1 1 d . U . . .
C84 C 0.7767(2) 0.2759(2) 0.9994(2) 0.0510(10) Uani 1 1 d . U . . .
H84 H 0.749399 0.312115 1.021256 0.061 Uiso 1 1 calc R . . . .
C85 C 0.8065(2) 0.21707(19) 1.0407(2) 0.0428(8) Uani 1 1 d . U . . .
H85 H 0.799603 0.214918 1.089088 0.051 Uiso 1 1 calc R . . . .
C86 C 0.8453(2) 0.16332(18) 1.01128(18) 0.0371(8) Uani 1 1 d . U . . .
C87 C 0.8480(2) 0.16621(18) 0.94017(18) 0.0372(8) Uani 1 1 d . U . . .
C88 C 0.7580(3) 0.4001(2) 0.8954(3) 0.0717(14) Uani 1 1 d D U . . .
H88 H 0.767484 0.408979 0.936661 0.086 Uiso 0.55 1 calc R . P A 1
H88A H 0.780408 0.401231 0.933601 0.086 Uiso 0.45 1 calc R . P B 2
O15 O 0.7023(5) 0.6333(4) 0.6938(5) 0.085(2) Uani 0.55 1 d . U P C 1
C89 C 0.7379(7) 0.4575(4) 0.8386(5) 0.039(2) Uani 0.55 1 d D U P C 1
C90 C 0.7387(6) 0.5253(4) 0.8501(5) 0.0506(19) Uani 0.55 1 d . U P C 1
H90 H 0.749565 0.530703 0.892155 0.061 Uiso 0.55 1 calc R . P C 1
C91 C 0.7244(9) 0.5842(7) 0.8034(7) 0.063(3) Uani 0.55 1 d . U P C 1
H91 H 0.723285 0.628914 0.813835 0.076 Uiso 0.55 1 calc R . P C 1
C92 C 0.7113(7) 0.5764(5) 0.7389(6) 0.055(2) Uani 0.55 1 d . U P C 1
C93 C 0.7095(6) 0.5075(4) 0.7276(4) 0.055(2) Uani 0.55 1 d . U P C 1
H93 H 0.699040 0.501564 0.685534 0.066 Uiso 0.55 1 calc R . P C 1
C94 C 0.7225(8) 0.4493(5) 0.7758(5) 0.053(3) Uani 0.55 1 d . U P C 1
H94 H 0.721204 0.404163 0.766795 0.064 Uiso 0.55 1 calc R . P C 1
C95 C 0.7018(6) 0.6337(6) 0.6317(6) 0.091(4) Uani 0.55 1 d . U P C 1
H95A H 0.697925 0.681868 0.606251 0.137 Uiso 0.55 1 calc GR . P C 1
H95B H 0.651054 0.605863 0.633450 0.137 Uiso 0.55 1 calc GR . P C 1
H95C H 0.756193 0.613806 0.607354 0.137 Uiso 0.55 1 calc GR . P C 1
O15' O 0.6859(7) 0.6611(5) 0.7453(6) 0.109(3) Uani 0.45 1 d . U P C 2
C89' C 0.7286(10) 0.4704(6) 0.8655(8) 0.064(4) Uani 0.45 1 d D U P C 2
C90' C 0.7144(11) 0.5300(8) 0.8931(10) 0.098(5) Uani 0.45 1 d . U P C 2
H90' H 0.714735 0.527738 0.940145 0.117 Uiso 0.45 1 calc R . P C 2
C91' C 0.6999(11) 0.5916(8) 0.8514(11) 0.103(5) Uani 0.45 1 d . U P C 2
H91' H 0.688206 0.632842 0.868893 0.124 Uiso 0.45 1 calc R . P C 2
C92' C 0.7029(11) 0.5918(10) 0.7822(12) 0.073(5) Uani 0.45 1 d . U P C 2
C93' C 0.7099(9) 0.5379(9) 0.7550(9) 0.074(4) Uani 0.45 1 d . U P C 2
H93' H 0.705098 0.541533 0.708893 0.089 Uiso 0.45 1 calc R . P C 2
C94' C 0.7259(9) 0.4693(8) 0.7994(10) 0.063(4) Uani 0.45 1 d . U P C 2
H94' H 0.733675 0.427693 0.782391 0.076 Uiso 0.45 1 calc R . P C 2
C95' C 0.6972(9) 0.6758(8) 0.6787(8) 0.079(4) Uani 0.45 1 d . U P C 2
H95D H 0.760364 0.679677 0.653893 0.119 Uiso 0.45 1 calc GR . P C 2
H95E H 0.670039 0.720314 0.665203 0.119 Uiso 0.45 1 calc GR . P C 2
H95F H 0.669872 0.638824 0.666032 0.119 Uiso 0.45 1 calc GR . P C 2
C96 C 0.9895(3) 0.2856(2) 1.0519(2) 0.0469(9) Uani 1 1 d . U . . .
H96 H 0.976844 0.282460 1.101130 0.056 Uiso 1 1 calc R . . . .
C97 C 0.9775(3) 0.3494(2) 1.0089(2) 0.0509(10) Uani 1 1 d . U . . .
H97 H 0.960770 0.389242 1.028131 0.061 Uiso 1 1 calc R . . . .
C98 C 0.9904(3) 0.3534(2) 0.9391(2) 0.0499(10) Uani 1 1 d . U . . .
H98 H 0.980227 0.395756 0.909518 0.060 Uiso 1 1 calc R . . . .
C99 C 1.0187(2) 0.29478(19) 0.91057(19) 0.0427(8) Uani 1 1 d . U . . .
C100 C 1.0308(2) 0.2941(2) 0.8385(2) 0.0450(9) Uani 1 1 d . U . . .
C101 C 1.0647(2) 0.2358(2) 0.81485(19) 0.0444(9) Uani 1 1 d . U . . .
H101 H 1.075430 0.235956 0.766383 0.053 Uiso 1 1 calc R . . . .
C102 C 1.0839(2) 0.17625(19) 0.86025(18) 0.0401(8) Uani 1 1 d . U . . .
H102 H 1.109001 0.137587 0.841657 0.048 Uiso 1 1 calc R . . . .
C103 C 1.0671(2) 0.17270(18) 0.93161(18) 0.0375(8) Uani 1 1 d . U . . .
C104 C 1.0348(2) 0.23368(19) 0.95688(19) 0.0390(8) Uani 1 1 d . U . . .
C105 C 0.9847(3) 0.3552(2) 0.7427(2) 0.0518(10) Uani 1 1 d . U . . .
H105 H 0.978791 0.311591 0.731692 0.062 Uiso 1 1 calc R . . . .
C106 C 0.9644(3) 0.4187(2) 0.6977(2) 0.0518(10) Uani 1 1 d . U . . .
C107 C 0.9743(3) 0.4836(2) 0.7092(2) 0.0601(11) Uani 1 1 d . U . . .
H107 H 0.995585 0.487324 0.747313 0.072 Uiso 1 1 calc R . . . .
C108 C 0.9545(3) 0.5431(2) 0.6674(2) 0.0605(11) Uani 1 1 d . U . . .
H108 H 0.960738 0.587322 0.677146 0.073 Uiso 1 1 calc R . . . .
C109 C 0.9257(4) 0.5385(2) 0.6113(3) 0.0760(15) Uani 1 1 d . U . . .
C110 C 0.9148(5) 0.4765(3) 0.5988(4) 0.128(3) Uani 1 1 d . U . . .
H110 H 0.894447 0.473201 0.560122 0.154 Uiso 1 1 calc R . . . .
C111 C 0.9338(5) 0.4160(3) 0.6433(3) 0.106(2) Uani 1 1 d . U . . .
H111 H 0.924675 0.371729 0.634703 0.127 Uiso 1 1 calc R . . . .
C112 C 0.8752(7) 0.6001(4) 0.5149(5) 0.188(5) Uani 1 1 d . U . . .
H11A H 0.914170 0.573220 0.483950 0.282 Uiso 1 1 calc GR . . . .
H11B H 0.872863 0.648015 0.488222 0.282 Uiso 1 1 calc GR . . . .
H11C H 0.815953 0.578374 0.532675 0.282 Uiso 1 1 calc GR . . . .
C113 C 0.5977(3) 0.0873(3) 1.0536(3) 0.0682(13) Uani 1 1 d . U . . .
H11D H 0.623226 0.134371 1.030428 0.102 Uiso 1 1 calc GR . . . .
H11E H 0.549285 0.089388 1.095850 0.102 Uiso 1 1 calc GR . . . .
H11F H 0.575382 0.068562 1.021057 0.102 Uiso 1 1 calc GR . . . .
C114 C 0.6677(2) 0.0404(2) 1.0746(2) 0.0467(9) Uani 1 1 d . U . . .
C115 C 0.6591(2) 0.0105(2) 1.1445(2) 0.0527(10) Uani 1 1 d . U . . .
H115 H 0.608648 0.021050 1.178927 0.063 Uiso 1 1 calc R . . . .
C116 C 0.7199(2) -0.0343(2) 1.1681(2) 0.0482(9) Uani 1 1 d . U . . .
C117 C 0.6965(3) -0.0714(3) 1.2451(2) 0.0646(12) Uani 1 1 d . U . . .
H11G H 0.731006 -0.113531 1.250438 0.097 Uiso 1 1 calc GR . . . .
H11H H 0.633590 -0.084542 1.262274 0.097 Uiso 1 1 calc GR . . . .
H11I H 0.709592 -0.040341 1.272401 0.097 Uiso 1 1 calc GR . . . .
C118 C 0.7864(3) 0.1993(2) 1.2555(2) 0.0663(12) Uani 1 1 d . U . . .
H11J H 0.822334 0.240744 1.249954 0.099 Uiso 1 1 calc GR . . . .
H11K H 0.753287 0.182665 1.305312 0.099 Uiso 1 1 calc GR . . . .
H11L H 0.745174 0.211146 1.227252 0.099 Uiso 1 1 calc GR . . . .
C119 C 0.8452(3) 0.1427(2) 1.2309(2) 0.0495(9) Uani 1 1 d . U . . .
C120 C 0.8342(3) 0.0759(2) 1.2724(2) 0.0608(11) Uani 1 1 d . U . . .
H120 H 0.785419 0.066508 1.313764 0.073 Uiso 1 1 calc R . . . .
C121 C 0.8894(3) 0.0206(2) 1.2582(2) 0.0569(11) Uani 1 1 d . U . . .
C122 C 0.8775(4) -0.0484(3) 1.3109(2) 0.0805(15) Uani 1 1 d . U . . .
H12A H 0.879044 -0.086359 1.286775 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.820714 -0.050141 1.347063 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.925056 -0.053560 1.333228 0.121 Uiso 1 1 calc GR . . . .
N13 N 1.0503(4) 0.6554(3) 0.7671(4) 0.141(3) Uani 1 1 d . U . . .
C123 C 1.0071(4) 0.6149(4) 0.8100(4) 0.0900(18) Uani 1 1 d . U . . .
C124 C 0.9533(5) 0.5627(4) 0.8657(4) 0.135(3) Uani 1 1 d . U . . .
H12D H 0.990607 0.531682 0.889335 0.203 Uiso 1 1 calc GR . . . .
H12E H 0.920290 0.535385 0.846196 0.203 Uiso 1 1 calc GR . . . .
H12F H 0.912028 0.585070 0.899855 0.203 Uiso 1 1 calc GR . . . .
N14 N 0.8334(6) 0.5003(4) 0.0478(4) 0.174(3) Uani 1 1 d . U . . .
C125 C 0.7886(8) 0.4516(6) 0.0923(6) 0.161(4) Uani 1 1 d . U . . .
C126 C 0.7599(6) 0.3894(5) 0.1515(5) 0.152(3) Uani 1 1 d . U . . .
H12G H 0.810206 0.371887 0.168309 0.228 Uiso 1 1 calc GR . . . .
H12H H 0.736685 0.352924 0.135254 0.228 Uiso 1 1 calc GR . . . .
H12I H 0.713836 0.402386 0.190123 0.228 Uiso 1 1 calc GR . . . .
N15 N 0.7831(10) 0.6629(6) 0.9228(9) 0.140(5) Uani 0.5 1 d . U P . .
C127 C 0.7702(8) 0.6765(6) 0.9702(7) 0.069(3) Uani 0.5 1 d . U P . .
C128 C 0.7630(6) 0.6972(9) 1.0145(6) 0.109(4) Uani 0.5 1 d . U P . .
H12J H 0.796862 0.669980 1.044129 0.163 Uiso 0.5 1 calc GR . P . .
H12K H 0.700680 0.694995 1.041570 0.163 Uiso 0.5 1 calc GR . P . .
H12L H 0.784748 0.745881 0.999254 0.163 Uiso 0.5 1 calc GR . P . .
H11 H 0.6148(15) 0.4924(16) 0.4338(18) 0.031(9) Uiso 1 1 d D . . . .
H22 H 0.979(2) -0.0316(14) 1.1035(13) 0.034(10) 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
Dy1 Dy1 3.8667(3) 2_666 ?
Dy1 Dy2 3.5171(3) . ?
Dy1 Dy2 3.8701(3) 2_666 ?
Dy1 O1 2.340(2) . ?
Dy1 O3 2.393(2) . ?
Dy1 O5 2.411(2) . ?
Dy1 O7 2.305(2) . ?
Dy1 O8 2.325(2) . ?
Dy1 O11 2.349(2) . ?
Dy1 O11 2.370(2) 2_666 ?
Dy1 N1 2.568(3) . ?
Dy2 O1 2.394(2) 2_666 ?
Dy2 O3 2.360(2) . ?
Dy2 O5 2.385(2) . ?
Dy2 O9 2.313(2) . ?
Dy2 O10 2.285(2) . ?
Dy2 O11 2.325(2) . ?
Dy2 N3 2.514(3) . ?
Dy2 N5 2.515(3) . ?
Dy3 Dy3 3.8494(4) 2_757 ?
Dy3 Dy4 3.8560(3) . ?
Dy3 Dy4 3.5440(3) 2_757 ?
Dy3 O12 2.399(2) . ?
Dy3 O14 2.362(2) . ?
Dy3 O16 2.401(2) 2_757 ?
Dy3 O18 2.292(2) . ?
Dy3 O19 2.339(2) . ?
Dy3 O22 2.367(2) 2_757 ?
Dy3 O22 2.325(2) . ?
Dy3 N9 2.542(3) . ?
Dy4 O12 2.392(2) 2_757 ?
Dy4 O14 2.402(2) . ?
Dy4 O16 2.345(2) . ?
Dy4 O20 2.289(2) . ?
Dy4 O21 2.305(3) . ?
Dy4 O22 2.334(2) . ?
Dy4 N7 2.538(3) 2_757 ?
Dy4 N11 2.514(3) . ?
O1 C8 1.333(4) . ?
O2 C15 1.387(5) . ?
O2 C18 1.336(8) . ?
O3 C26 1.324(4) . ?
O4 C31 1.370(5) . ?
O4 C34 1.413(6) . ?
O5 C42 1.329(4) . ?
O6 C48 1.385(5) . ?
O6 C51 1.404(5) . ?
O7 C53 1.278(4) . ?
O8 C55 1.265(4) . ?
O9 C58 1.270(4) . ?
O10 C60 1.267(4) . ?
O11 H11 0.823(18) . ?
O12 C69 1.317(4) . ?
O13 C75 1.365(4) . ?
O13 C78 1.417(5) . ?
O14 C86 1.353(4) . ?
O16 C103 1.326(4) . ?
O17 C109 1.367(5) . ?
O17 C112 1.427(7) . ?
O18 C114 1.267(4) . ?
O19 C116 1.255(4) . ?
O20 C119 1.259(4) . ?
O21 C121 1.277(5) . ?
O22 H22 0.799(18) . ?
N1 C1 1.324(4) . ?
N1 C10 1.370(4) . ?
N2 C5 1.419(4) . ?
N2 C11 1.277(5) . ?
N3 C9 1.380(4) . ?
N3 C19 1.322(4) . ?
N4 C23 1.410(4) . ?
N4 C27 1.265(4) . ?
N5 C35 1.318(5) . ?
N5 C43 1.399(5) . ?
N6 C39 1.420(5) . ?
N6 C44 1.279(5) . ?
N7 C62 1.322(5) . ?
N7 C70 1.389(5) . ?
N8 C66 1.422(5) . ?
N8 C71 1.270(5) . ?
N9 C79 1.331(4) . ?
N9 C87 1.377(4) . ?
N10 C83 1.412(5) . ?
N10 C88 1.256(6) . ?
N11 C96 1.313(5) . ?
N11 C104 1.376(4) . ?
N12 C100 1.421(5) . ?
N12 C105 1.265(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.412(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(5) . ?
C4 C5 1.421(5) . ?
C4 C10 1.418(4) . ?
C5 C6 1.373(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 C10 1.440(5) . ?
C9 C22 1.409(4) . ?
C9 C26 1.438(4) . ?
C11 H11M 0.9500 . ?
C11 C12 1.457(5) . ?
C12 C13 1.334(7) . ?
C12 C17 1.366(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.433(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.333(8) . ?
C15 C16 1.331(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(7) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.413(5) . ?
C22 C23 1.432(4) . ?
C23 C24 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.465(5) . ?
C28 C29 1.357(6) . ?
C28 C33 1.345(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.342(7) . ?
C31 C32 1.334(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.406(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.419(5) . ?
C38 C39 1.416(5) . ?
C38 C43 1.408(5) . ?
C39 C40 1.381(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.414(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(5) . ?
C42 C43 1.443(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.465(5) . ?
C45 C46 1.393(5) . ?
C45 C50 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 C49 1.383(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.518(5) . ?
C53 C54 1.372(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.411(5) . ?
C55 C56 1.501(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9601 . ?
C57 H57B 0.9601 . ?
C57 H57C 0.9598 . ?
C57 C58 1.503(5) . ?
C58 C59 1.381(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.401(6) . ?
C60 C61 1.511(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.406(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.367(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.414(5) . ?
C65 C66 1.425(5) . ?
C65 C70 1.413(5) . ?
C66 C67 1.371(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.402(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(5) . ?
C69 C70 1.438(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.467(5) . ?
C72 C73 1.378(5) . ?
C72 C77 1.395(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(5) . ?
C75 C76 1.388(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.371(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C80 1.394(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.355(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.411(5) . ?
C82 C83 1.411(6) . ?
C82 C87 1.413(5) . ?
C83 C84 1.372(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.421(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.372(5) . ?
C86 C87 1.423(5) . ?
C88 H88 0.9500 . ?
C88 H88A 0.9500 . ?
C88 C89 1.519(8) . ?
C88 C89' 1.497(9) . ?
O15 C92 1.309(11) . ?
O15 C95 1.262(14) . ?
C89 C90 1.406(12) . ?
C89 C94 1.415(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(16) . ?
C91 H91 0.9500 . ?
C91 C92 1.429(17) . ?
C92 C93 1.430(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.379(13) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O15' C92' 1.46(2) . ?
O15' C95' 1.278(17) . ?
C89' C90' 1.40(2) . ?
C89' C94' 1.364(19) . ?
C90' H90' 0.9500 . ?
C90' C91' 1.37(2) . ?
C91' H91' 0.9500 . ?
C91' C92' 1.39(3) . ?
C92' C93' 1.29(3) . ?
C93' H93' 0.9500 . ?
C93' C94' 1.50(2) . ?
C94' H94' 0.9500 . ?
C95' H95D 0.9800 . ?
C95' H95E 0.9800 . ?
C95' H95F 0.9800 . ?
C96 H96 0.9500 . ?
C96 C97 1.400(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.358(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.410(5) . ?
C99 C100 1.426(5) . ?
C99 C104 1.414(5) . ?
C100 C101 1.377(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.402(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(5) . ?
C103 C104 1.433(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.456(5) . ?
C106 C107 1.374(6) . ?
C106 C111 1.345(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.367(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.371(6) . ?
C109 C110 1.328(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.404(7) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 C114 1.514(5) . ?
C114 C115 1.379(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.399(6) . ?
C116 C117 1.511(6) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C118 C119 1.507(5) . ?
C119 C120 1.377(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.401(6) . ?
C121 C122 1.505(6) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
N13 C123 1.115(8) . ?
C123 C124 1.428(10) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
N14 C125 1.234(12) . ?
C125 C126 1.485(13) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
N15 C127 1.023(16) . ?
C127 C128 1.045(14) . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?

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
Dy1 Dy1 Dy2 54.077(5) 2_666 2_666 ?
Dy2 Dy1 Dy1 63.011(6) . 2_666 ?
Dy2 Dy1 Dy2 117.088(6) . 2_666 ?
O1 Dy1 Dy1 84.81(5) . 2_666 ?
O1 Dy1 Dy2 35.62(5) . 2_666 ?
O1 Dy1 Dy2 142.66(5) . . ?
O1 Dy1 O3 146.10(7) . . ?
O1 Dy1 O5 144.69(7) . . ?
O1 Dy1 O11 101.73(8) . . ?
O1 Dy1 O11 69.58(7) . 2_666 ?
O1 Dy1 N1 66.12(8) . . ?
O3 Dy1 Dy1 71.93(5) . 2_666 ?
O3 Dy1 Dy2 111.49(5) . 2_666 ?
O3 Dy1 Dy2 41.92(5) . . ?
O3 Dy1 O5 66.72(7) . . ?
O3 Dy1 N1 139.82(8) . . ?
O5 Dy1 Dy1 102.86(5) . 2_666 ?
O5 Dy1 Dy2 42.55(5) . . ?
O5 Dy1 Dy2 153.12(5) . 2_666 ?
O5 Dy1 N1 78.65(8) . . ?
O7 Dy1 Dy1 166.29(6) . 2_666 ?
O7 Dy1 Dy2 115.40(6) . 2_666 ?
O7 Dy1 Dy2 126.59(6) . . ?
O7 Dy1 O1 82.57(8) . . ?
O7 Dy1 O3 121.77(8) . . ?
O7 Dy1 O5 84.60(8) . . ?
O7 Dy1 O8 73.23(8) . . ?
O7 Dy1 O11 141.65(8) . 2_666 ?
O7 Dy1 O11 143.91(8) . . ?
O7 Dy1 N1 72.07(8) . . ?
O8 Dy1 Dy1 110.48(5) . 2_666 ?
O8 Dy1 Dy2 80.43(6) . 2_666 ?
O8 Dy1 Dy2 124.59(5) . . ?
O8 Dy1 O1 82.75(8) . . ?
O8 Dy1 O3 82.77(7) . . ?
O8 Dy1 O5 124.35(8) . . ?
O8 Dy1 O11 77.44(7) . 2_666 ?
O8 Dy1 O11 142.70(7) . . ?
O8 Dy1 N1 135.60(8) . . ?
O11 Dy1 Dy1 35.15(5) . 2_666 ?
O11 Dy1 Dy1 34.78(5) 2_666 2_666 ?
O11 Dy1 Dy2 40.95(5) . . ?
O11 Dy1 Dy2 90.46(5) 2_666 . ?
O11 Dy1 Dy2 34.12(5) 2_666 2_666 ?
O11 Dy1 Dy2 82.50(5) . 2_666 ?
O11 Dy1 O3 77.43(7) 2_666 . ?
O11 Dy1 O3 73.08(7) . . ?
O11 Dy1 O5 71.23(7) . . ?
O11 Dy1 O5 133.01(7) 2_666 . ?
O11 Dy1 O11 69.93(8) . 2_666 ?
O11 Dy1 N1 116.43(8) 2_666 . ?
O11 Dy1 N1 77.07(8) . . ?
N1 Dy1 Dy1 97.87(6) . 2_666 ?
N1 Dy1 Dy2 90.25(6) . 2_666 ?
N1 Dy1 Dy2 98.38(6) . . ?
Dy1 Dy2 Dy1 62.912(6) . 2_666 ?
O1 Dy2 Dy1 34.70(5) 2_666 2_666 ?
O1 Dy2 Dy1 92.34(5) 2_666 . ?
O1 Dy2 N3 79.75(8) 2_666 . ?
O1 Dy2 N5 155.00(8) 2_666 . ?
O3 Dy2 Dy1 72.12(5) . 2_666 ?
O3 Dy2 Dy1 42.64(5) . . ?
O3 Dy2 O1 80.73(7) . 2_666 ?
O3 Dy2 O5 67.66(7) . . ?
O3 Dy2 N3 66.77(8) . . ?
O3 Dy2 N5 105.30(9) . . ?
O5 Dy2 Dy1 103.32(5) . 2_666 ?
O5 Dy2 Dy1 43.13(5) . . ?
O5 Dy2 O1 135.38(7) . 2_666 ?
O5 Dy2 N3 112.92(8) . . ?
O5 Dy2 N5 67.31(8) . . ?
O9 Dy2 Dy1 96.00(6) . 2_666 ?
O9 Dy2 Dy1 97.82(6) . . ?
O9 Dy2 O1 111.25(8) . 2_666 ?
O9 Dy2 O3 140.19(8) . . ?
O9 Dy2 O5 79.09(8) . . ?
O9 Dy2 O11 75.32(8) . . ?
O9 Dy2 N3 150.63(8) . . ?
O9 Dy2 N5 79.98(9) . . ?
O10 Dy2 Dy1 108.48(6) . 2_666 ?
O10 Dy2 Dy1 168.47(6) . . ?
O10 Dy2 O1 82.41(8) . 2_666 ?
O10 Dy2 O3 144.92(8) . . ?
O10 Dy2 O5 140.43(8) . . ?
O10 Dy2 O9 74.79(8) . . ?
O10 Dy2 O11 127.12(8) . . ?
O10 Dy2 N3 80.10(8) . . ?
O10 Dy2 N5 79.17(9) . . ?
O11 Dy2 Dy1 41.44(5) . . ?
O11 Dy2 Dy1 34.86(5) . 2_666 ?
O11 Dy2 O1 69.39(7) . 2_666 ?
O11 Dy2 O3 74.10(7) . . ?
O11 Dy2 O5 72.10(7) . . ?
O11 Dy2 N3 133.24(8) . . ?
O11 Dy2 N5 135.57(8) . . ?
N3 Dy2 Dy1 106.34(6) . 2_666 ?
N3 Dy2 Dy1 109.16(6) . . ?
N3 Dy2 N5 80.56(9) . . ?
N5 Dy2 Dy1 170.27(6) . 2_666 ?
N5 Dy2 Dy1 108.63(6) . . ?
Dy3 Dy3 Dy4 54.767(5) 2_757 . ?
Dy4 Dy3 Dy3 62.711(5) 2_757 2_757 ?
Dy4 Dy3 Dy4 117.478(6) 2_757 . ?
O12 Dy3 Dy3 101.84(5) . 2_757 ?
O12 Dy3 Dy4 42.22(5) . 2_757 ?
O12 Dy3 Dy4 152.32(6) . . ?
O12 Dy3 O16 66.42(8) . 2_757 ?
O12 Dy3 N9 76.48(9) . . ?
O14 Dy3 Dy3 85.80(5) . 2_757 ?
O14 Dy3 Dy4 36.32(5) . . ?
O14 Dy3 Dy4 142.86(5) . 2_757 ?
O14 Dy3 O12 142.86(8) . . ?
O14 Dy3 O16 147.90(8) . 2_757 ?
O14 Dy3 O22 102.14(8) . 2_757 ?
O14 Dy3 N9 66.53(9) . . ?
O16 Dy3 Dy3 71.78(6) 2_757 2_757 ?
O16 Dy3 Dy4 112.36(6) 2_757 . ?
O16 Dy3 Dy4 41.10(5) 2_757 2_757 ?
O16 Dy3 N9 136.91(8) 2_757 . ?
O18 Dy3 Dy3 166.81(6) . 2_757 ?
O18 Dy3 Dy4 115.42(6) . . ?
O18 Dy3 Dy4 126.18(6) . 2_757 ?
O18 Dy3 O12 84.73(8) . . ?
O18 Dy3 O14 82.18(8) . . ?
O18 Dy3 O16 121.41(8) . 2_757 ?
O18 Dy3 O19 72.82(9) . . ?
O18 Dy3 O22 144.27(8) . 2_757 ?
O18 Dy3 O22 141.76(8) . . ?
O18 Dy3 N9 73.95(9) . . ?
O19 Dy3 Dy3 112.14(6) . 2_757 ?
O19 Dy3 Dy4 84.13(6) . . ?
O19 Dy3 Dy4 121.37(6) . 2_757 ?
O19 Dy3 O12 121.43(9) . . ?
O19 Dy3 O14 87.34(8) . . ?
O19 Dy3 O16 80.53(8) . 2_757 ?
O19 Dy3 O22 142.17(8) . 2_757 ?
O19 Dy3 N9 139.97(8) . . ?
O22 Dy3 Dy3 35.23(5) . 2_757 ?
O22 Dy3 Dy3 34.52(6) 2_757 2_757 ?
O22 Dy3 Dy4 90.72(6) . 2_757 ?
O22 Dy3 Dy4 82.77(6) 2_757 . ?
O22 Dy3 Dy4 40.71(6) 2_757 2_757 ?
O22 Dy3 Dy4 34.21(6) . . ?
O22 Dy3 O12 70.42(8) 2_757 . ?
O22 Dy3 O12 132.91(8) . . ?
O22 Dy3 O14 70.40(8) . . ?
O22 Dy3 O16 78.20(8) . 2_757 ?
O22 Dy3 O16 72.09(8) 2_757 2_757 ?
O22 Dy3 O19 79.61(8) . . ?
O22 Dy3 O22 69.75(9) . 2_757 ?
O22 Dy3 N9 115.84(9) . . ?
O22 Dy3 N9 75.50(8) 2_757 . ?
N9 Dy3 Dy3 96.28(6) . 2_757 ?
N9 Dy3 Dy4 96.23(6) . 2_757 ?
N9 Dy3 Dy4 90.54(6) . . ?
Dy3 Dy4 Dy3 62.521(6) 2_757 . ?
O12 Dy4 Dy3 101.81(6) 2_757 . ?
O12 Dy4 Dy3 42.38(6) 2_757 2_757 ?
O12 Dy4 O14 134.71(8) 2_757 . ?
O12 Dy4 N7 65.68(9) 2_757 2_757 ?
O12 Dy4 N11 112.96(9) 2_757 . ?
O14 Dy4 Dy3 92.47(5) . 2_757 ?
O14 Dy4 Dy3 35.62(5) . . ?
O14 Dy4 N7 157.74(9) . 2_757 ?
O14 Dy4 N11 80.35(8) . . ?
O16 Dy4 Dy3 42.31(6) . 2_757 ?
O16 Dy4 Dy3 72.08(6) . . ?
O16 Dy4 O12 67.42(8) . 2_757 ?
O16 Dy4 O14 80.66(8) . . ?
O16 Dy4 N7 105.38(9) . 2_757 ?
O16 Dy4 N11 67.08(9) . . ?
O20 Dy4 Dy3 110.40(6) . . ?
O20 Dy4 Dy3 171.46(6) . 2_757 ?
O20 Dy4 O12 141.41(8) . 2_757 ?
O20 Dy4 O14 82.68(8) . . ?
O20 Dy4 O16 142.50(9) . . ?
O20 Dy4 O21 74.27(9) . . ?
O20 Dy4 O22 130.03(8) . . ?
O20 Dy4 N7 79.83(9) . 2_757 ?
O20 Dy4 N11 77.17(9) . . ?
O21 Dy4 Dy3 90.64(7) . . ?
O21 Dy4 Dy3 100.34(6) . 2_757 ?
O21 Dy4 O12 84.92(9) . 2_757 ?
O21 Dy4 O14 104.58(9) . . ?
O21 Dy4 O16 142.63(9) . . ?
O21 Dy4 O22 73.81(9) . . ?
O21 Dy4 N7 83.81(10) . 2_757 ?
O21 Dy4 N11 150.03(9) . . ?
O22 Dy4 Dy3 41.42(5) . 2_757 ?
O22 Dy4 Dy3 34.06(6) . . ?
O22 Dy4 O12 71.11(8) . 2_757 ?
O22 Dy4 O14 69.56(8) . . ?
O22 Dy4 O16 73.70(8) . . ?
O22 Dy4 N7 132.64(9) . 2_757 ?
O22 Dy4 N11 133.62(9) . . ?
N7 Dy4 Dy3 106.46(6) 2_757 2_757 ?
N7 Dy4 Dy3 166.64(7) 2_757 . ?
N11 Dy4 Dy3 107.80(7) . . ?
N11 Dy4 Dy3 109.05(7) . 2_757 ?
N11 Dy4 N7 82.42(10) . 2_757 ?
Dy1 O1 Dy2 109.68(8) . 2_666 ?
C8 O1 Dy1 117.46(19) . . ?
C8 O1 Dy2 127.94(19) . 2_666 ?
C18 O2 C15 122.2(5) . . ?
Dy2 O3 Dy1 95.44(7) . . ?
C26 O3 Dy1 142.29(19) . . ?
C26 O3 Dy2 118.90(18) . . ?
C31 O4 C34 116.8(4) . . ?
Dy2 O5 Dy1 94.32(7) . . ?
C42 O5 Dy1 143.2(2) . . ?
C42 O5 Dy2 121.22(19) . . ?
C48 O6 C51 118.5(4) . . ?
C53 O7 Dy1 130.5(2) . . ?
C55 O8 Dy1 131.3(2) . . ?
C58 O9 Dy2 134.6(2) . . ?
C60 O10 Dy2 135.9(2) . . ?
Dy1 O11 Dy1 110.07(8) . 2_666 ?
Dy1 O11 H11 107(2) . . ?
Dy1 O11 H11 112(2) 2_666 . ?
Dy2 O11 Dy1 97.61(8) . . ?
Dy2 O11 Dy1 111.02(8) . 2_666 ?
Dy2 O11 H11 118(2) . . ?
Dy4 O12 Dy3 95.40(8) 2_757 . ?
C69 O12 Dy3 140.3(2) . . ?
C69 O12 Dy4 123.2(2) . 2_757 ?
C75 O13 C78 118.1(3) . . ?
Dy3 O14 Dy4 108.06(9) . . ?
C86 O14 Dy3 115.9(2) . . ?
C86 O14 Dy4 130.0(2) . . ?
Dy4 O16 Dy3 96.59(8) . 2_757 ?
C103 O16 Dy3 141.6(2) . 2_757 ?
C103 O16 Dy4 118.0(2) . . ?
C109 O17 C112 117.7(4) . . ?
C114 O18 Dy3 133.7(2) . . ?
C116 O19 Dy3 134.3(2) . . ?
C119 O20 Dy4 135.5(3) . . ?
C121 O21 Dy4 133.4(3) . . ?
Dy3 O22 Dy3 110.25(9) . 2_757 ?
Dy3 O22 Dy4 111.73(9) . . ?
Dy3 O22 H22 117(3) . . ?
Dy3 O22 H22 111(3) 2_757 . ?
Dy4 O22 Dy3 97.86(9) . 2_757 ?
Dy4 O22 H22 108(3) . . ?
C1 N1 Dy1 128.4(2) . . ?
C1 N1 C10 118.4(3) . . ?
C10 N1 Dy1 111.2(2) . . ?
C11 N2 C5 117.5(3) . . ?
C9 N3 Dy2 112.73(19) . . ?
C19 N3 Dy2 127.4(2) . . ?
C19 N3 C9 117.7(3) . . ?
C27 N4 C23 121.2(3) . . ?
C35 N5 Dy2 127.8(3) . . ?
C35 N5 C43 116.8(3) . . ?
C43 N5 Dy2 115.1(2) . . ?
C44 N6 C39 118.3(3) . . ?
C62 N7 Dy4 126.4(2) . 2_757 ?
C62 N7 C70 117.3(3) . . ?
C70 N7 Dy4 116.0(2) . 2_757 ?
C71 N8 C66 119.1(3) . . ?
C79 N9 Dy3 128.4(3) . . ?
C79 N9 C87 117.8(3) . . ?
C87 N9 Dy3 111.6(2) . . ?
C88 N10 C83 121.4(4) . . ?
C96 N11 Dy4 127.5(2) . . ?
C96 N11 C104 118.5(3) . . ?
C104 N11 Dy4 111.3(2) . . ?
C105 N12 C100 121.2(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 124.5(3) . . ?
C3 C4 C10 116.5(3) . . ?
C10 C4 C5 118.9(3) . . ?
N2 C5 C4 118.3(3) . . ?
C6 C5 N2 123.1(3) . . ?
C6 C5 C4 118.7(3) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.5(3) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
O1 C8 C7 123.9(3) . . ?
O1 C8 C10 118.4(3) . . ?
C7 C8 C10 117.7(3) . . ?
N3 C9 C22 122.0(3) . . ?
N3 C9 C26 117.0(3) . . ?
C22 C9 C26 121.0(3) . . ?
N1 C10 C4 122.8(3) . . ?
N1 C10 C8 116.3(3) . . ?
C4 C10 C8 121.0(3) . . ?
N2 C11 H11M 117.2 . . ?
N2 C11 C12 125.6(4) . . ?
C12 C11 H11M 117.2 . . ?
C13 C12 C11 123.5(4) . . ?
C13 C12 C17 117.1(5) . . ?
C17 C12 C11 119.5(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 O2 122.0(5) . . ?
C16 C15 O2 116.0(5) . . ?
C16 C15 C14 122.0(5) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(5) . . ?
C17 C16 H16 120.9 . . ?
C12 C17 H17 118.2 . . ?
C16 C17 C12 123.6(5) . . ?
C16 C17 H17 118.2 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 123.7(3) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C9 C22 C21 117.4(3) . . ?
C9 C22 C23 119.7(3) . . ?
C21 C22 C23 123.0(3) . . ?
N4 C23 C22 116.0(3) . . ?
C24 C23 N4 125.9(3) . . ?
C24 C23 C22 118.0(3) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
O3 C26 C9 117.9(3) . . ?
O3 C26 C25 124.7(3) . . ?
C25 C26 C9 117.4(3) . . ?
N4 C27 H27 118.9 . . ?
N4 C27 C28 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 121.6(4) . . ?
C33 C28 C27 122.1(4) . . ?
C33 C28 C29 116.2(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(5) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 O4 125.6(4) . . ?
C32 C31 O4 116.5(4) . . ?
C32 C31 C30 117.9(4) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(5) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 121.6(4) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35 117.7 . . ?
N5 C35 C36 124.5(4) . . ?
C36 C35 H35 117.7 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 122.4(4) . . ?
C43 C38 C37 117.8(3) . . ?
C43 C38 C39 119.8(3) . . ?
C38 C39 N6 118.0(3) . . ?
C40 C39 N6 123.9(3) . . ?
C40 C39 C38 117.9(3) . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.8(4) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
O5 C42 C41 123.3(3) . . ?
O5 C42 C43 118.6(3) . . ?
C41 C42 C43 118.0(3) . . ?
N5 C43 C38 122.0(3) . . ?
N5 C43 C42 117.0(3) . . ?
C38 C43 C42 121.0(3) . . ?
N6 C44 H44 118.9 . . ?
N6 C44 C45 122.3(4) . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 122.0(3) . . ?
C50 C45 C44 119.9(4) . . ?
C50 C45 C46 118.1(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
O6 C48 C47 115.4(4) . . ?
C49 C48 O6 123.6(4) . . ?
C49 C48 C47 121.0(4) . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.2(4) . . ?
C50 C49 H49 120.9 . . ?
C45 C50 C49 122.1(4) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
O7 C53 C52 115.6(4) . . ?
O7 C53 C54 124.7(3) . . ?
C54 C53 C52 119.7(4) . . ?
C53 C54 H54 117.8 . . ?
C53 C54 C55 124.5(3) . . ?
C55 C54 H54 117.8 . . ?
O8 C55 C54 124.2(3) . . ?
O8 C55 C56 116.5(3) . . ?
C54 C55 C56 119.2(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.3 . . ?
O9 C58 C57 115.6(4) . . ?
O9 C58 C59 124.6(3) . . ?
C59 C58 C57 119.8(4) . . ?
C58 C59 H59 117.2 . . ?
C58 C59 C60 125.7(3) . . ?
C60 C59 H59 117.2 . . ?
O10 C60 C59 124.0(3) . . ?
O10 C60 C61 115.3(3) . . ?
C59 C60 C61 120.8(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 H62 118.3 . . ?
N7 C62 C63 123.4(4) . . ?
C63 C62 H62 118.3 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 C66 123.4(3) . . ?
C70 C65 C64 117.1(3) . . ?
C70 C65 C66 119.5(3) . . ?
N8 C66 C65 116.8(3) . . ?
C67 C66 N8 124.7(3) . . ?
C67 C66 C65 118.4(3) . . ?
C66 C67 H67 118.6 . . ?
C66 C67 C68 122.9(3) . . ?
C68 C67 H67 118.6 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(3) . . ?
C69 C68 H68 119.8 . . ?
O12 C69 C68 124.1(3) . . ?
O12 C69 C70 117.9(3) . . ?
C68 C69 C70 118.0(3) . . ?
N7 C70 C65 122.8(3) . . ?
N7 C70 C69 116.5(3) . . ?
C65 C70 C69 120.7(3) . . ?
N8 C71 H71 118.8 . . ?
N8 C71 C72 122.5(3) . . ?
C72 C71 H71 118.8 . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 C77 118.3(3) . . ?
C77 C72 C71 120.9(3) . . ?
C72 C73 H73 119.2 . . ?
C72 C73 C74 121.6(3) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
O13 C75 C74 124.3(3) . . ?
O13 C75 C76 116.3(3) . . ?
C74 C75 C76 119.4(3) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(3) . . ?
C77 C76 H76 119.6 . . ?
C72 C77 H77 119.7 . . ?
C76 C77 C72 120.7(4) . . ?
C76 C77 H77 119.7 . . ?
O13 C78 H78A 109.5 . . ?
O13 C78 H78B 109.5 . . ?
O13 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C79 H79 118.4 . . ?
N9 C79 C80 123.1(4) . . ?
C80 C79 H79 118.4 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.4(4) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.5(4) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 123.4(3) . . ?
C81 C82 C87 116.8(4) . . ?
C83 C82 C87 119.8(3) . . ?
C82 C83 N10 116.0(4) . . ?
C84 C83 N10 125.9(4) . . ?
C84 C83 C82 118.1(3) . . ?
C83 C84 H84 118.9 . . ?
C83 C84 C85 122.2(4) . . ?
C85 C84 H84 118.9 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.7(4) . . ?
C86 C85 H85 119.7 . . ?
O14 C86 C85 123.5(3) . . ?
O14 C86 C87 118.8(3) . . ?
C85 C86 C87 117.6(3) . . ?
N9 C87 C82 122.3(3) . . ?
N9 C87 C86 116.5(3) . . ?
C82 C87 C86 121.2(3) . . ?
N10 C88 H88 122.4 . . ?
N10 C88 H88A 111.3 . . ?
N10 C88 C89 115.1(6) . . ?
N10 C88 C89' 137.4(8) . . ?
C89 C88 H88 122.4 . . ?
C89' C88 H88A 111.3 . . ?
C95 O15 C92 123.0(11) . . ?
C90 C89 C88 115.0(8) . . ?
C90 C89 C94 118.5(7) . . ?
C94 C89 C88 126.5(7) . . ?
C89 C90 H90 118.4 . . ?
C91 C90 C89 123.3(10) . . ?
C91 C90 H90 118.4 . . ?
C90 C91 H91 120.8 . . ?
C90 C91 C92 118.5(12) . . ?
C92 C91 H91 120.8 . . ?
O15 C92 C91 117.5(11) . . ?
O15 C92 C93 124.3(10) . . ?
C91 C92 C93 118.3(9) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 C92 122.0(8) . . ?
C94 C93 H93 119.0 . . ?
C89 C94 H94 120.3 . . ?
C93 C94 C89 119.5(8) . . ?
C93 C94 H94 120.3 . . ?
O15 C95 H95A 109.5 . . ?
O15 C95 H95B 109.5 . . ?
O15 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C95' O15' C92' 121.3(16) . . ?
C90' C89' C88 129.7(13) . . ?
C94' C89' C88 106.3(11) . . ?
C94' C89' C90' 123.7(12) . . ?
C89' C90' H90' 120.5 . . ?
C91' C90' C89' 119.0(17) . . ?
C91' C90' H90' 120.5 . . ?
C90' C91' H91' 121.2 . . ?
C90' C91' C92' 117.6(17) . . ?
C92' C91' H91' 121.2 . . ?
C91' C92' O15' 110.6(17) . . ?
C93' C92' O15' 123(2) . . ?
C93' C92' C91' 126.3(18) . . ?
C92' C93' H93' 121.4 . . ?
C92' C93' C94' 117.2(17) . . ?
C94' C93' H93' 121.4 . . ?
C89' C94' C93' 115.9(14) . . ?
C89' C94' H94' 122.1 . . ?
C93' C94' H94' 122.1 . . ?
O15' C95' H95D 109.5 . . ?
O15' C95' H95E 109.5 . . ?
O15' C95' H95F 109.5 . . ?
H95D C95' H95E 109.5 . . ?
H95D C95' H95F 109.5 . . ?
H95E C95' H95F 109.5 . . ?
N11 C96 H96 118.2 . . ?
N11 C96 C97 123.6(4) . . ?
C97 C96 H96 118.2 . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.7(4) . . ?
C98 C97 H97 120.6 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(4) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 C100 123.5(3) . . ?
C98 C99 C104 117.3(3) . . ?
C104 C99 C100 119.2(3) . . ?
N12 C100 C99 115.9(3) . . ?
C101 C100 N12 125.3(4) . . ?
C101 C100 C99 118.8(3) . . ?
C100 C101 H101 119.1 . . ?
C100 C101 C102 121.9(4) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.2(3) . . ?
C103 C102 H102 119.4 . . ?
O16 C103 C102 124.4(3) . . ?
O16 C103 C104 117.8(3) . . ?
C102 C103 C104 117.7(3) . . ?
N11 C104 C99 121.4(3) . . ?
N11 C104 C103 117.6(3) . . ?
C99 C104 C103 121.0(3) . . ?
N12 C105 H105 119.0 . . ?
N12 C105 C106 122.0(4) . . ?
C106 C105 H105 119.0 . . ?
C107 C106 C105 122.0(4) . . ?
C111 C106 C105 121.1(4) . . ?
C111 C106 C107 116.9(4) . . ?
C106 C107 H107 119.0 . . ?
C108 C107 C106 122.0(4) . . ?
C108 C107 H107 119.0 . . ?
C107 C108 H108 120.3 . . ?
C107 C108 C109 119.4(5) . . ?
C109 C108 H108 120.3 . . ?
O17 C109 C108 114.6(4) . . ?
C110 C109 O17 125.2(4) . . ?
C110 C109 C108 120.2(4) . . ?
C109 C110 H110 120.3 . . ?
C109 C110 C111 119.4(5) . . ?
C111 C110 H110 120.3 . . ?
C106 C111 C110 122.0(5) . . ?
C106 C111 H111 119.0 . . ?
C110 C111 H111 119.0 . . ?
O17 C112 H11A 109.5 . . ?
O17 C112 H11B 109.5 . . ?
O17 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C114 C113 H11D 109.5 . . ?
C114 C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
O18 C114 C113 114.9(4) . . ?
O18 C114 C115 124.4(3) . . ?
C115 C114 C113 120.7(3) . . ?
C114 C115 H115 117.9 . . ?
C114 C115 C116 124.2(3) . . ?
C116 C115 H115 117.9 . . ?
O19 C116 C115 124.3(4) . . ?
O19 C116 C117 117.0(4) . . ?
C115 C116 C117 118.8(3) . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C119 C118 H11J 109.5 . . ?
C119 C118 H11K 109.5 . . ?
C119 C118 H11L 109.5 . . ?
O20 C119 C118 115.9(4) . . ?
O20 C119 C120 124.2(4) . . ?
C120 C119 C118 119.8(4) . . ?
C119 C120 H120 117.5 . . ?
C119 C120 C121 125.0(4) . . ?
C121 C120 H120 117.5 . . ?
O21 C121 C120 124.7(4) . . ?
O21 C121 C122 114.5(4) . . ?
C120 C121 C122 120.8(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
N13 C123 C124 178.7(9) . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N14 C125 C126 162.6(11) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
N15 C127 C128 171.4(18) . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?

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
Dy1 O1 C8 C7 -148.9(3) . . . . ?
Dy1 O1 C8 C10 31.5(3) . . . . ?
Dy1 O3 C26 C9 176.4(2) . . . . ?
Dy1 O3 C26 C25 -4.5(5) . . . . ?
Dy1 O5 C42 C41 -24.8(6) . . . . ?
Dy1 O5 C42 C43 154.2(3) . . . . ?
Dy1 O7 C53 C52 -149.5(3) . . . . ?
Dy1 O7 C53 C54 29.6(5) . . . . ?
Dy1 O8 C55 C54 -22.1(5) . . . . ?
Dy1 O8 C55 C56 157.3(2) . . . . ?
Dy1 N1 C1 C2 -162.4(3) . . . . ?
Dy1 N1 C10 C4 162.6(2) . . . . ?
Dy1 N1 C10 C8 -17.5(3) . . . . ?
Dy2 O1 C8 C7 58.7(4) 2_666 . . . ?
Dy2 O1 C8 C10 -120.9(3) 2_666 . . . ?
Dy2 O3 C26 C9 23.4(4) . . . . ?
Dy2 O3 C26 C25 -157.4(2) . . . . ?
Dy2 O5 C42 C41 172.3(3) . . . . ?
Dy2 O5 C42 C43 -8.8(4) . . . . ?
Dy2 O9 C58 C57 -174.7(3) . . . . ?
Dy2 O9 C58 C59 7.8(6) . . . . ?
Dy2 O10 C60 C59 1.5(6) . . . . ?
Dy2 O10 C60 C61 -178.1(3) . . . . ?
Dy2 N3 C9 C22 162.3(2) . . . . ?
Dy2 N3 C9 C26 -16.4(3) . . . . ?
Dy2 N3 C19 C20 -163.5(2) . . . . ?
Dy2 N5 C35 C36 175.0(3) . . . . ?
Dy2 N5 C43 C38 -175.9(3) . . . . ?
Dy2 N5 C43 C42 3.6(4) . . . . ?
Dy3 O12 C69 C68 24.1(6) . . . . ?
Dy3 O12 C69 C70 -157.6(3) . . . . ?
Dy3 O14 C86 C85 149.5(3) . . . . ?
Dy3 O14 C86 C87 -30.4(4) . . . . ?
Dy3 O16 C103 C102 -5.0(5) 2_757 . . . ?
Dy3 O16 C103 C104 176.7(2) 2_757 . . . ?
Dy3 O18 C114 C113 155.3(3) . . . . ?
Dy3 O18 C114 C115 -25.8(6) . . . . ?
Dy3 O19 C116 C115 6.9(6) . . . . ?
Dy3 O19 C116 C117 -172.5(3) . . . . ?
Dy3 N9 C79 C80 161.3(3) . . . . ?
Dy3 N9 C87 C82 -161.9(3) . . . . ?
Dy3 N9 C87 C86 19.0(3) . . . . ?
Dy4 O12 C69 C68 -171.2(3) 2_757 . . . ?
Dy4 O12 C69 C70 7.0(4) 2_757 . . . ?
Dy4 O14 C86 C85 -61.5(4) . . . . ?
Dy4 O14 C86 C87 118.6(3) . . . . ?
Dy4 O16 C103 C102 -156.5(3) . . . . ?
Dy4 O16 C103 C104 25.2(4) . . . . ?
Dy4 O20 C119 C118 -169.9(3) . . . . ?
Dy4 O20 C119 C120 11.1(6) . . . . ?
Dy4 O21 C121 C120 -11.4(7) . . . . ?
Dy4 O21 C121 C122 170.9(3) . . . . ?
Dy4 N7 C62 C63 -176.7(3) 2_757 . . . ?
Dy4 N7 C70 C65 173.4(3) 2_757 . . . ?
Dy4 N7 C70 C69 -5.6(4) 2_757 . . . ?
Dy4 N11 C96 C97 -160.1(3) . . . . ?
Dy4 N11 C104 C99 158.9(3) . . . . ?
Dy4 N11 C104 C103 -19.0(4) . . . . ?
O1 C8 C10 N1 -6.9(4) . . . . ?
O1 C8 C10 C4 173.0(3) . . . . ?
O2 C15 C16 C17 -179.5(5) . . . . ?
O4 C31 C32 C33 178.1(6) . . . . ?
O5 C42 C43 N5 3.0(5) . . . . ?
O5 C42 C43 C38 -177.5(3) . . . . ?
O6 C48 C49 C50 178.1(4) . . . . ?
O7 C53 C54 C55 -1.2(6) . . . . ?
O9 C58 C59 C60 -0.1(7) . . . . ?
O12 C69 C70 N7 -0.4(5) . . . . ?
O12 C69 C70 C65 -179.4(3) . . . . ?
O13 C75 C76 C77 179.9(4) . . . . ?
O14 C86 C87 N9 5.8(4) . . . . ?
O14 C86 C87 C82 -173.4(3) . . . . ?
O16 C103 C104 N11 -2.3(5) . . . . ?
O16 C103 C104 C99 179.9(3) . . . . ?
O17 C109 C110 C111 -178.8(6) . . . . ?
O18 C114 C115 C116 -0.1(7) . . . . ?
O20 C119 C120 C121 4.8(7) . . . . ?
N1 C1 C2 C3 1.6(5) . . . . ?
N2 C5 C6 C7 174.9(3) . . . . ?
N2 C11 C12 C13 -6.3(7) . . . . ?
N2 C11 C12 C17 172.0(4) . . . . ?
N3 C9 C22 C21 4.0(5) . . . . ?
N3 C9 C22 C23 -174.9(3) . . . . ?
N3 C9 C26 O3 -3.1(4) . . . . ?
N3 C9 C26 C25 177.7(3) . . . . ?
N3 C19 C20 C21 3.3(5) . . . . ?
N4 C23 C24 C25 177.1(3) . . . . ?
N4 C27 C28 C29 169.8(5) . . . . ?
N4 C27 C28 C33 -7.5(7) . . . . ?
N5 C35 C36 C37 -0.6(8) . . . . ?
N6 C39 C40 C41 177.3(4) . . . . ?
N6 C44 C45 C46 5.7(6) . . . . ?
N6 C44 C45 C50 -176.7(4) . . . . ?
N7 C62 C63 C64 3.9(7) . . . . ?
N8 C66 C67 C68 178.4(4) . . . . ?
N8 C71 C72 C73 -168.9(3) . . . . ?
N8 C71 C72 C77 8.9(5) . . . . ?
N9 C79 C80 C81 -2.2(6) . . . . ?
N10 C83 C84 C85 -177.4(3) . . . . ?
N10 C88 C89 C90 -177.0(7) . . . . ?
N10 C88 C89 C94 0.3(13) . . . . ?
N10 C88 C89' C90' 166.6(13) . . . . ?
N10 C88 C89' C94' -19.7(18) . . . . ?
N11 C96 C97 C98 3.8(6) . . . . ?
N12 C100 C101 C102 179.7(3) . . . . ?
N12 C105 C106 C107 2.2(6) . . . . ?
N12 C105 C106 C111 -176.9(5) . . . . ?
C1 N1 C10 C4 -3.1(5) . . . . ?
C1 N1 C10 C8 176.8(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
C2 C3 C4 C10 -1.4(5) . . . . ?
C3 C4 C5 N2 1.9(5) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
C3 C4 C10 N1 3.6(5) . . . . ?
C3 C4 C10 C8 -176.4(3) . . . . ?
C4 C5 C6 C7 -5.1(5) . . . . ?
C5 N2 C11 C12 -179.5(3) . . . . ?
C5 C4 C10 N1 -179.4(3) . . . . ?
C5 C4 C10 C8 0.7(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 O1 -172.8(3) . . . . ?
C6 C7 C8 C10 6.8(5) . . . . ?
C7 C8 C10 N1 173.4(3) . . . . ?
C7 C8 C10 C4 -6.6(5) . . . . ?
C9 N3 C19 C20 -1.7(5) . . . . ?
C9 C22 C23 N4 179.6(3) . . . . ?
C9 C22 C23 C24 -3.5(5) . . . . ?
C10 N1 C1 C2 0.5(5) . . . . ?
C10 C4 C5 N2 -174.9(3) . . . . ?
C10 C4 C5 C6 5.1(5) . . . . ?
C11 N2 C5 C4 141.9(4) . . . . ?
C11 N2 C5 C6 -38.2(5) . . . . ?
C11 C12 C13 C14 177.3(6) . . . . ?
C11 C12 C17 C16 -175.8(5) . . . . ?
C12 C13 C14 C15 0.0(12) . . . . ?
C13 C12 C17 C16 2.6(8) . . . . ?
C13 C14 C15 O2 -179.0(6) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C12 -3.1(8) . . . . ?
C17 C12 C13 C14 -1.0(10) . . . . ?
C18 O2 C15 C14 2.2(10) . . . . ?
C18 O2 C15 C16 -176.3(8) . . . . ?
C19 N3 C9 C22 -2.1(4) . . . . ?
C19 N3 C9 C26 179.2(3) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C9 -2.3(5) . . . . ?
C20 C21 C22 C23 176.6(3) . . . . ?
C21 C22 C23 N4 0.7(5) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
C22 C9 C26 O3 178.1(3) . . . . ?
C22 C9 C26 C25 -1.1(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 N4 C27 C28 -176.1(3) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
C24 C25 C26 O3 178.9(3) . . . . ?
C24 C25 C26 C9 -1.9(5) . . . . ?
C26 C9 C22 C21 -177.2(3) . . . . ?
C26 C9 C22 C23 3.8(5) . . . . ?
C27 N4 C23 C22 -155.7(3) . . . . ?
C27 N4 C23 C24 27.7(5) . . . . ?
C27 C28 C29 C30 -178.5(6) . . . . ?
C27 C28 C33 C32 177.4(6) . . . . ?
C28 C29 C30 C31 0.7(12) . . . . ?
C29 C28 C33 C32 -0.1(9) . . . . ?
C29 C30 C31 O4 -179.3(6) . . . . ?
C29 C30 C31 C32 0.8(11) . . . . ?
C30 C31 C32 C33 -1.9(11) . . . . ?
C31 C32 C33 C28 1.6(11) . . . . ?
C33 C28 C29 C30 -1.0(10) . . . . ?
C34 O4 C31 C30 -1.6(9) . . . . ?
C34 O4 C31 C32 178.3(6) . . . . ?
C35 N5 C43 C38 -1.4(5) . . . . ?
C35 N5 C43 C42 178.1(4) . . . . ?
C35 C36 C37 C38 0.0(7) . . . . ?
C36 C37 C38 C39 180.0(4) . . . . ?
C36 C37 C38 C43 -0.2(6) . . . . ?
C37 C38 C39 N6 1.4(6) . . . . ?
C37 C38 C39 C40 176.7(4) . . . . ?
C37 C38 C43 N5 0.9(6) . . . . ?
C37 C38 C43 C42 -178.6(4) . . . . ?
C38 C39 C40 C41 2.3(7) . . . . ?
C39 N6 C44 C45 -177.9(4) . . . . ?
C39 C38 C43 N5 -179.3(4) . . . . ?
C39 C38 C43 C42 1.2(6) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 O5 176.6(4) . . . . ?
C40 C41 C42 C43 -2.4(6) . . . . ?
C41 C42 C43 N5 -178.0(3) . . . . ?
C41 C42 C43 C38 1.5(5) . . . . ?
C43 N5 C35 C36 1.2(6) . . . . ?
C43 C38 C39 N6 -178.4(4) . . . . ?
C43 C38 C39 C40 -3.1(6) . . . . ?
C44 N6 C39 C38 -137.6(4) . . . . ?
C44 N6 C39 C40 47.4(6) . . . . ?
C44 C45 C46 C47 177.2(4) . . . . ?
C44 C45 C50 C49 -177.1(4) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C46 C45 C50 C49 0.7(6) . . . . ?
C46 C47 C48 O6 -178.0(3) . . . . ?
C46 C47 C48 C49 1.4(6) . . . . ?
C47 C48 C49 C50 -1.2(6) . . . . ?
C48 C49 C50 C45 0.2(7) . . . . ?
C50 C45 C46 C47 -0.5(6) . . . . ?
C51 O6 C48 C47 169.0(4) . . . . ?
C51 O6 C48 C49 -10.4(6) . . . . ?
C52 C53 C54 C55 177.9(4) . . . . ?
C53 C54 C55 O8 -2.5(6) . . . . ?
C53 C54 C55 C56 178.1(4) . . . . ?
C57 C58 C59 C60 -177.5(4) . . . . ?
C58 C59 C60 O10 -4.5(7) . . . . ?
C58 C59 C60 C61 175.1(4) . . . . ?
C62 N7 C70 C65 -0.7(5) . . . . ?
C62 N7 C70 C69 -179.7(3) . . . . ?
C62 C63 C64 C65 -0.4(7) . . . . ?
C63 C64 C65 C66 175.9(4) . . . . ?
C63 C64 C65 C70 -3.2(6) . . . . ?
C64 C65 C66 N8 0.5(6) . . . . ?
C64 C65 C66 C67 176.3(4) . . . . ?
C64 C65 C70 N7 3.9(6) . . . . ?
C64 C65 C70 C69 -177.1(3) . . . . ?
C65 C66 C67 C68 3.0(6) . . . . ?
C66 N8 C71 C72 -178.0(3) . . . . ?
C66 C65 C70 N7 -175.3(3) . . . . ?
C66 C65 C70 C69 3.7(6) . . . . ?
C66 C67 C68 C69 -0.3(6) . . . . ?
C67 C68 C69 O12 177.6(4) . . . . ?
C67 C68 C69 C70 -0.7(6) . . . . ?
C68 C69 C70 N7 178.0(3) . . . . ?
C68 C69 C70 C65 -1.0(5) . . . . ?
C70 N7 C62 C63 -3.3(6) . . . . ?
C70 C65 C66 N8 179.6(3) . . . . ?
C70 C65 C66 C67 -4.6(6) . . . . ?
C71 N8 C66 C65 -143.5(4) . . . . ?
C71 N8 C66 C67 41.0(5) . . . . ?
C71 C72 C73 C74 177.3(3) . . . . ?
C71 C72 C77 C76 -176.6(4) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C73 C72 C77 C76 1.2(6) . . . . ?
C73 C74 C75 O13 -179.3(3) . . . . ?
C73 C74 C75 C76 0.9(5) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C75 C76 C77 C72 -0.8(6) . . . . ?
C77 C72 C73 C74 -0.6(5) . . . . ?
C78 O13 C75 C74 0.6(5) . . . . ?
C78 O13 C75 C76 -179.6(3) . . . . ?
C79 N9 C87 C82 2.8(5) . . . . ?
C79 N9 C87 C86 -176.3(3) . . . . ?
C79 C80 C81 C82 2.4(6) . . . . ?
C80 C81 C82 C83 179.3(4) . . . . ?
C80 C81 C82 C87 -0.2(5) . . . . ?
C81 C82 C83 N10 -0.3(5) . . . . ?
C81 C82 C83 C84 177.8(3) . . . . ?
C81 C82 C87 N9 -2.5(5) . . . . ?
C81 C82 C87 C86 176.5(3) . . . . ?
C82 C83 C84 C85 4.7(6) . . . . ?
C83 N10 C88 C89 175.1(5) . . . . ?
C83 N10 C88 C89' -173.1(10) . . . . ?
C83 C82 C87 N9 178.0(3) . . . . ?
C83 C82 C87 C86 -3.0(5) . . . . ?
C83 C84 C85 C86 -0.8(6) . . . . ?
C84 C85 C86 O14 175.2(3) . . . . ?
C84 C85 C86 C87 -4.8(5) . . . . ?
C85 C86 C87 N9 -174.2(3) . . . . ?
C85 C86 C87 C82 6.7(5) . . . . ?
C87 N9 C79 C80 -0.4(5) . . . . ?
C87 C82 C83 N10 179.2(3) . . . . ?
C87 C82 C83 C84 -2.7(5) . . . . ?
C88 N10 C83 C82 -155.9(4) . . . . ?
C88 N10 C83 C84 26.2(6) . . . . ?
C88 C89 C90 C91 178.1(9) . . . . ?
C88 C89 C94 C93 -176.7(9) . . . . ?
C88 C89' C90' C91' 170.4(14) . . . . ?
C88 C89' C94' C93' -171.9(10) . . . . ?
O15 C92 C93 C94 177.5(10) . . . . ?
C89 C90 C91 C92 -2.3(17) . . . . ?
C90 C89 C94 C93 0.5(16) . . . . ?
C90 C91 C92 O15 -176.6(10) . . . . ?
C90 C91 C92 C93 2.9(16) . . . . ?
C91 C92 C93 C94 -1.9(15) . . . . ?
C92 C93 C94 C89 0.2(16) . . . . ?
C94 C89 C90 C91 0.6(16) . . . . ?
C95 O15 C92 C91 170.5(10) . . . . ?
C95 O15 C92 C93 -8.9(16) . . . . ?
O15' C92' C93' C94' -179.0(13) . . . . ?
C89' C90' C91' C92' -2(2) . . . . ?
C90' C89' C94' C93' 2(2) . . . . ?
C90' C91' C92' O15' 179.9(14) . . . . ?
C90' C91' C92' C93' 7(3) . . . . ?
C91' C92' C93' C94' -7(3) . . . . ?
C92' C93' C94' C89' 2(2) . . . . ?
C94' C89' C90' C91' -2(3) . . . . ?
C95' O15' C92' C91' 170.3(14) . . . . ?
C95' O15' C92' C93' -16(2) . . . . ?
C96 N11 C104 C99 -3.7(5) . . . . ?
C96 N11 C104 C103 178.4(3) . . . . ?
C96 C97 C98 C99 -2.6(6) . . . . ?
C97 C98 C99 C100 177.8(4) . . . . ?
C97 C98 C99 C104 -1.5(5) . . . . ?
C98 C99 C100 N12 -1.7(5) . . . . ?
C98 C99 C100 C101 175.4(3) . . . . ?
C98 C99 C104 N11 4.7(5) . . . . ?
C98 C99 C104 C103 -177.5(3) . . . . ?
C99 C100 C101 C102 2.9(5) . . . . ?
C100 N12 C105 C106 -179.0(3) . . . . ?
C100 C99 C104 N11 -174.5(3) . . . . ?
C100 C99 C104 C103 3.2(5) . . . . ?
C100 C101 C102 C103 1.9(5) . . . . ?
C101 C102 C103 O16 177.6(3) . . . . ?
C101 C102 C103 C104 -4.1(5) . . . . ?
C102 C103 C104 N11 179.3(3) . . . . ?
C102 C103 C104 C99 1.5(5) . . . . ?
C104 N11 C96 C97 -0.6(5) . . . . ?
C104 C99 C100 N12 177.6(3) . . . . ?
C104 C99 C100 C101 -5.4(5) . . . . ?
C105 N12 C100 C99 -152.0(4) . . . . ?
C105 N12 C100 C101 31.1(6) . . . . ?
C105 C106 C107 C108 -179.4(4) . . . . ?
C105 C106 C111 C110 -179.2(6) . . . . ?
C106 C107 C108 C109 -1.4(7) . . . . ?
C107 C106 C111 C110 1.7(10) . . . . ?
C107 C108 C109 O17 -179.7(5) . . . . ?
C107 C108 C109 C110 1.8(9) . . . . ?
C108 C109 C110 C111 -0.4(11) . . . . ?
C109 C110 C111 C106 -1.3(12) . . . . ?
C111 C106 C107 C108 -0.3(7) . . . . ?
C112 O17 C109 C108 -178.0(7) . . . . ?
C112 O17 C109 C110 0.4(11) . . . . ?
C113 C114 C115 C116 178.8(4) . . . . ?
C114 C115 C116 O19 9.2(7) . . . . ?
C114 C115 C116 C117 -171.5(4) . . . . ?
C118 C119 C120 C121 -174.1(4) . . . . ?
C119 C120 C121 O21 -4.4(8) . . . . ?
C119 C120 C121 C122 173.2(5) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 1544682'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C142 H116 Dy4 N12 O22, 4(C2 H3 N)'
_chemical_formula_sum            'C150 H128 Dy4 N16 O22'
_chemical_formula_weight         3156.68
_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'
Dy Dy -0.1892 4.4098 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.423(3)
_cell_length_b                   13.940(2)
_cell_length_c                   30.573(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.736(4)
_cell_angle_gamma                90
_cell_volume                     7213(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.8525
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60491
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_temperature      386.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7998
_reflns_number_total             12620
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         12620
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.050
_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)+(0.1158P)²+39.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.02
 C25-C22
 1.45 with sigma of 0.02
 C74-C75
 1.57 with sigma of 0.02
 H18A-H24
 2.2 with sigma of 0.02
 H34_$1-H74C_$2
 2.2 with sigma of 0.02
 H72B-H74A
 2.2 with sigma of 0.02
 H74B-H72B
 2.2 with sigma of 0.02
3. Rigid bond restraints
 Dy2, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O3, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C58, C59, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C58 \\sim C55 \\sim C59 \\sim C57 \\sim C56 \\sim C54 \\sim C53 \\sim C52:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3 \\sim C19 \\sim C18 \\sim C20: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C67(H67), C17(H17), C68(H68), C8(H8), C69(H69), C51(H51), C42(H42),
 C11(H11A), C71(H71), C10(H10), C49(H49), C70(H70), C4(H4), C3(H3), C7(H7),
 C6(H6), C28(H28), C50(H50), C44(H44), C38(H38), C45(H45), C41(H41), C27(H27),
 C15(H15), C40(H40), C37(H37), C25(H25), C59(H59), C16(H16), C21(H21), C23(H23),
  C24(H24), C20(H20), C53(H53), C52(H52), C57(H57), C56(H56), C54(H54),
 C32(H32), C33(H33), C34(H34)
5.b Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C7,C6), C21(C22,C23,C24,C19,C20), C53(C52,C57,C56,C55,C54)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C35(H35A,H35B,H35C), C1(H1A,H1B,H1C), C18(H18A,H18B,
 H18C), C62(H62A,H62B,H62C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Dy1 Dy -0.01511(3) 0.86678(3) 0.48151(2) 0.0626(2) Uani 1 1 d . . . . .
Dy2 Dy 0.07219(4) 1.06174(4) 0.41719(3) 0.0866(3) Uani 1 1 d . U . . .
O4 O 0.0436(6) 0.8782(5) 0.5616(3) 0.073(2) Uani 1 1 d . . . . .
O9 O 0.1070(5) 0.7952(6) 0.4828(3) 0.073(2) Uani 1 1 d . . . . .
O6 O -0.0115(5) 0.9213(5) 0.4074(3) 0.068(2) Uani 1 1 d . U . . .
C64 C 0.0823(8) 0.6345(7) 0.4583(4) 0.063(3) Uani 1 1 d . . . . .
H64 H 0.106196 0.575523 0.456225 0.076 Uiso 1 1 calc R . . . .
O10 O -0.0388(4) 0.7144(4) 0.4504(3) 0.0579(18) Uani 1 1 d . . . . .
C63 C 0.1320(7) 0.7175(9) 0.4729(4) 0.070(3) Uani 1 1 d . . . . .
O7 O 0.1284(9) 0.9905(9) 0.3606(4) 0.133(4) Uani 1 1 d . U . . .
C67 C -0.0142(8) 0.4616(7) 0.4409(4) 0.073(3) Uani 1 1 d . . . . .
H67 H 0.036510 0.454933 0.459042 0.088 Uiso 1 1 calc R . . . .
C65 C 0.0018(7) 0.6397(7) 0.4477(3) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.1487(7) 1.2610(8) 0.4664(4) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.1780(15) 1.2063(16) 0.3574(8) 0.170(11) Uani 1 1 d . . . . .
H17 H 0.168238 1.155422 0.337122 0.205 Uiso 1 1 calc R . . . .
N1 N 0.3003(7) 1.4898(7) 0.4466(4) 0.083(3) Uani 1 1 d . . . . .
C68 C -0.0588(10) 0.3788(8) 0.4253(5) 0.084(4) Uani 1 1 d . . . . .
H68 H -0.037628 0.318081 0.432869 0.101 Uiso 1 1 calc R . . . .
C66 C -0.0435(7) 0.5498(7) 0.4302(4) 0.054(3) Uani 1 1 d . . . . .
N5 N -0.2895(8) 0.8815(8) 0.2721(5) 0.092(4) Uani 1 1 d . . . . .
C8 C 0.3555(8) 1.5179(9) 0.4783(5) 0.074(3) Uani 1 1 d . U . . .
H8 H 0.363140 1.486352 0.505772 0.089 Uiso 1 1 calc R . . . .
C69 C -0.1339(10) 0.3889(9) 0.3986(5) 0.092(4) Uani 1 1 d . . . . .
H69 H -0.164799 0.335462 0.388256 0.110 Uiso 1 1 calc R . . . .
O1 O 0.5674(10) 1.8115(12) 0.4674(6) 0.171(5) Uani 1 1 d . U . . .
O11 O 0.0722(4) 0.9983(5) 0.4878(3) 0.0606(18) Uani 1 1 d D U . . .
N2 N 0.1491(9) 1.1985(9) 0.3937(5) 0.116(5) Uani 1 1 d . . . . .
N6 N -0.1503(6) 0.8873(6) 0.4288(4) 0.064(3) Uani 1 1 d . . . . .
C47 C -0.1486(8) 0.8914(7) 0.3856(5) 0.066(3) Uani 1 1 d . . . . .
C13 C 0.1726(9) 1.2700(10) 0.4257(5) 0.092(5) Uani 1 1 d . . . . .
C51 C -0.2199(9) 0.8781(8) 0.4403(5) 0.076(4) Uani 1 1 d . . . . .
H51 H -0.219857 0.873550 0.470675 0.091 Uiso 1 1 calc R . . . .
O8 O 0.2017(6) 1.0123(8) 0.4518(4) 0.106(3) Uani 1 1 d . U . . .
O2 O 0.1040(5) 1.1889(5) 0.4718(3) 0.069(2) Uani 1 1 d . . . . .
C42 C -0.3026(10) 0.9304(11) 0.2362(6) 0.090(4) Uani 1 1 d . . . . .
H42 H -0.263902 0.972955 0.232009 0.108 Uiso 1 1 calc R . . . .
C29 C 0.1116(8) 0.8712(8) 0.5929(5) 0.070(3) Uani 1 1 d . U . . .
C9 C 0.2479(7) 1.4155(8) 0.4545(5) 0.069(3) Uani 1 1 d . . . . .
C11 C 0.1739(7) 1.3314(8) 0.4988(5) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.157044 1.328373 0.525401 0.084 Uiso 1 1 calc R . . . .
C71 C -0.1175(9) 0.5594(8) 0.4038(5) 0.083(4) Uani 1 1 d . . . . .
H71 H -0.138450 0.620362 0.396611 0.099 Uiso 1 1 calc R . . . .
C10 C 0.2232(7) 1.4061(8) 0.4930(5) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.239615 1.450449 0.516018 0.083 Uiso 1 1 calc R . . . .
C49 C -0.2904(9) 0.8761(9) 0.3649(6) 0.087(4) Uani 1 1 d . . . . .
H49 H -0.337878 0.870681 0.343395 0.104 Uiso 1 1 calc R . . . .
C70 C -0.1621(9) 0.4799(8) 0.3875(5) 0.091(4) Uani 1 1 d . . . . .
H70 H -0.212088 0.487935 0.368680 0.109 Uiso 1 1 calc R . . . .
N4 N 0.0362(11) 0.8740(9) 0.6472(5) 0.113(5) Uani 1 1 d . . . . .
C39 C -0.3744(10) 0.9232(10) 0.2016(6) 0.088(4) Uani 1 1 d . . . . .
C5 C 0.4064(5) 1.5940(6) 0.4749(4) 0.084(4) Uani 1 1 d . . . . .
C4 C 0.3979(5) 1.6516(8) 0.4369(3) 0.091(4) Uani 1 1 d G U . . .
H4 H 0.355656 1.641958 0.412241 0.109 Uiso 1 1 calc R . . . .
C3 C 0.4525(7) 1.7238(8) 0.4358(4) 0.127(6) Uani 1 1 d G U . . .
H3 H 0.446812 1.762319 0.410426 0.153 Uiso 1 1 calc R . . . .
C2 C 0.5156(6) 1.7382(8) 0.4727(5) 0.107(5) Uani 1 1 d G U . . .
C7 C 0.5242(6) 1.6806(9) 0.5106(4) 0.146(7) Uani 1 1 d G U . . .
H7 H 0.566403 1.690270 0.535299 0.175 Uiso 1 1 calc R . . . .
C6 C 0.4695(7) 1.6085(8) 0.5117(3) 0.118(6) Uani 1 1 d G U . . .
H6 H 0.475247 1.569908 0.537114 0.142 Uiso 1 1 calc R . . . .
C28 C 0.1838(8) 0.8670(8) 0.5821(5) 0.072(3) Uani 1 1 d . U . . .
H28 H 0.186230 0.867345 0.552028 0.087 Uiso 1 1 calc R . . . .
C46 C -0.0739(8) 0.9065(8) 0.3745(5) 0.068(3) Uani 1 1 d . . . . .
C48 C -0.2197(9) 0.8850(8) 0.3511(6) 0.080(4) Uani 1 1 d . . . . .
C50 C -0.2908(9) 0.8751(10) 0.4090(6) 0.085(4) Uani 1 1 d . . . . .
H50 H -0.338209 0.872474 0.417935 0.102 Uiso 1 1 calc R . . . .
C30 C 0.1075(10) 0.8679(9) 0.6372(5) 0.083(4) Uani 1 1 d . U . . .
C14 C 0.2228(9) 1.3507(10) 0.4197(5) 0.094(5) Uani 1 1 d . . . . .
C43 C -0.2158(10) 0.8910(9) 0.3053(5) 0.082(4) Uani 1 1 d . . . . .
C44 C -0.1428(10) 0.8995(10) 0.2958(5) 0.088(4) Uani 1 1 d . . . . .
H44 H -0.139110 0.900798 0.265985 0.106 Uiso 1 1 calc R . . . .
C38 C -0.3904(11) 0.9851(12) 0.1657(6) 0.102(5) Uani 1 1 d . . . . .
H38 H -0.354089 1.032102 0.162745 0.122 Uiso 1 1 calc R . . . .
N3 N 0.3159(11) 0.8467(10) 0.6976(5) 0.128(5) Uani 1 1 d . . . . .
C45 C -0.0734(9) 0.9064(9) 0.3305(5) 0.081(4) Uani 1 1 d . . . . .
H45 H -0.025091 0.911058 0.322693 0.098 Uiso 1 1 calc R . . . .
C41 C -0.5012(12) 0.8548(12) 0.1744(7) 0.112(5) Uani 1 1 d . . . . .
H41 H -0.539200 0.810393 0.177739 0.134 Uiso 1 1 calc R . . . .
O5 O -0.5848(8) 0.9176(9) 0.1060(5) 0.132(4) Uani 1 1 d . . . . .
C27 C 0.2521(10) 0.8624(10) 0.6151(5) 0.092(4) Uani 1 1 d . U . . .
H27 H 0.300903 0.862342 0.607704 0.110 Uiso 1 1 calc R . . . .
C31 C 0.1755(11) 0.8594(11) 0.6712(6) 0.101(5) Uani 1 1 d . U . . .
C15 C 0.2470(12) 1.3517(13) 0.3783(6) 0.127(7) Uani 1 1 d . . . . .
H15 H 0.280562 1.399915 0.373153 0.152 Uiso 1 1 calc R . . . .
C26 C 0.2477(11) 0.8579(11) 0.6597(6) 0.099(5) Uani 1 1 d . U . . .
C40 C -0.4328(11) 0.8576(12) 0.2051(6) 0.104(5) Uani 1 1 d . . . . .
H40 H -0.424034 0.815158 0.229293 0.124 Uiso 1 1 calc R . . . .
C37 C -0.4592(12) 0.9767(12) 0.1348(7) 0.109(5) Uani 1 1 d . . . . .
H37 H -0.467492 1.016000 0.109511 0.131 Uiso 1 1 calc R . . . .
C36 C -0.5175(10) 0.9145(12) 0.1382(7) 0.105(5) Uani 1 1 d . . . . .
C58 C 0.2007(16) 0.9569(18) 0.3616(9) 0.143(5) Uani 1 1 d . U . . .
C25 C 0.3770(10) 0.8859(14) 0.6958(6) 0.109(5) Uani 1 1 d D U . . .
H25 H 0.378693 0.920559 0.670009 0.130 Uiso 1 1 calc R . . . .
C59 C 0.2543(15) 0.9416(18) 0.3989(9) 0.150(6) Uani 1 1 d . U . . .
H59 H 0.297123 0.906985 0.394121 0.180 Uiso 1 1 calc R . . . .
C60 C 0.2620(13) 0.9631(16) 0.4410(8) 0.132(6) Uani 1 1 d . U . . .
C61 C 0.3279(12) 0.9420(18) 0.4839(9) 0.162(8) Uani 1 1 d . U . . .
H61A H 0.322209 0.984360 0.507623 0.243 Uiso 1 1 calc GR . . . .
H61B H 0.378659 0.951706 0.477432 0.243 Uiso 1 1 calc GR . . . .
H61C H 0.323606 0.876693 0.493019 0.243 Uiso 1 1 calc GR . . . .
C16 C 0.2220(15) 1.2837(16) 0.3464(7) 0.176(12) Uani 1 1 d . . . . .
H16 H 0.233518 1.287961 0.318241 0.211 Uiso 1 1 calc R . . . .
C35 C -0.6463(12) 0.8506(12) 0.1073(9) 0.154(9) Uani 1 1 d . . . . .
H35A H -0.693391 0.868751 0.085496 0.231 Uiso 1 1 calc GR . . . .
H35B H -0.656431 0.850491 0.136772 0.231 Uiso 1 1 calc GR . . . .
H35C H -0.630269 0.787616 0.100341 0.231 Uiso 1 1 calc GR . . . .
C1 C 0.6414(13) 1.818(2) 0.5098(11) 0.203(13) Uani 1 1 d . . . . .
H1A H 0.668101 1.878142 0.509026 0.304 Uiso 1 1 calc GR . . . .
H1B H 0.677101 1.766260 0.508756 0.304 Uiso 1 1 calc GR . . . .
H1C H 0.623373 1.814134 0.537098 0.304 Uiso 1 1 calc GR . . . .
O3 O 0.6537(12) 0.8970(18) 0.8422(8) 0.215(6) Uani 1 1 d . U . . .
C18 C 0.6464(18) 0.865(2) 0.8864(10) 0.211(9) Uani 1 1 d . U . . .
H18A H 0.630425 0.798895 0.884778 0.317 Uiso 1 1 calc DGR . . . .
H18B H 0.607478 0.903294 0.895888 0.317 Uiso 1 1 calc GR . . . .
H18C H 0.696369 0.871681 0.907676 0.317 Uiso 1 1 calc GR . . . .
C21 C 0.5154(13) 0.9335(13) 0.7292(6) 0.214(13) Uani 1 1 d . U . . .
H21 H 0.514642 0.967841 0.703069 0.257 Uiso 1 1 calc R . . . .
C22 C 0.4495(10) 0.8809(14) 0.7330(5) 0.151(8) Uani 1 1 d DG U . . .
C23 C 0.4507(10) 0.8296(12) 0.7722(7) 0.181(10) Uani 1 1 d G U . . .
H23 H 0.406557 0.794406 0.774710 0.217 Uiso 1 1 calc R . . . .
C24 C 0.5177(13) 0.8308(14) 0.8075(5) 0.183(10) Uani 1 1 d G U . . .
H24 H 0.518464 0.796430 0.833668 0.219 Uiso 1 1 calc DR . . . .
C19 C 0.5836(10) 0.8833(16) 0.8037(6) 0.208(7) Uani 1 1 d G U . . .
C20 C 0.5825(10) 0.9347(15) 0.7646(8) 0.212(8) Uani 1 1 d G U . . .
H20 H 0.626551 0.969865 0.762029 0.255 Uiso 1 1 calc R . . . .
C53 C 0.1635(11) 0.9023(14) 0.2380(6) 0.184(6) Uani 1 1 d . U . . .
H53 H 0.120943 0.903983 0.212992 0.220 Uiso 1 1 calc R . . . .
C52 C 0.2376(13) 0.8742(13) 0.2331(5) 0.191(6) Uani 1 1 d G U . . .
H52 H 0.244598 0.857094 0.204917 0.230 Uiso 1 1 calc R . . . .
C57 C 0.3013(10) 0.8716(13) 0.2704(7) 0.192(6) Uani 1 1 d G U . . .
H57 H 0.350835 0.852778 0.267207 0.230 Uiso 1 1 calc R . . . .
C56 C 0.2908(10) 0.8971(14) 0.3126(6) 0.183(5) Uani 1 1 d G U . . .
H56 H 0.333418 0.895352 0.337574 0.219 Uiso 1 1 calc R . . . .
C55 C 0.2167(12) 0.9252(12) 0.3174(5) 0.161(5) Uani 1 1 d G U . . .
C54 C 0.1531(9) 0.9278(12) 0.2801(7) 0.167(5) Uani 1 1 d G U . . .
H54 H 0.103525 0.946557 0.283360 0.201 Uiso 1 1 calc R . . . .
C62 C 0.2186(9) 0.7042(11) 0.4799(8) 0.130(7) Uani 1 1 d . . . . .
H62A H 0.237805 0.744269 0.459280 0.195 Uiso 1 1 calc GR . . . .
H62B H 0.229620 0.638235 0.474648 0.195 Uiso 1 1 calc GR . . . .
H62C H 0.244266 0.721316 0.510225 0.195 Uiso 1 1 calc GR . . . .
C32 C 0.1643(12) 0.8499(11) 0.7177(6) 0.108(5) Uani 1 1 d . U . . .
H32 H 0.207473 0.839950 0.741863 0.129 Uiso 1 1 calc R . . . .
C33 C 0.0923(14) 0.8558(15) 0.7244(8) 0.135(7) Uani 1 1 d . U . . .
H33 H 0.085120 0.848759 0.753383 0.162 Uiso 1 1 calc R . . . .
C34 C 0.0274(14) 0.8723(15) 0.6892(7) 0.132(6) Uani 1 1 d . U . . .
H34 H -0.022111 0.882210 0.694899 0.158 Uiso 1 1 calc DR . . . .
C72 C 1.0850(18) 0.761(2) 0.8514(8) 0.185(11) Uani 1 1 d . . . . .
H72A H 1.074410 0.712147 0.828515 0.278 Uiso 1 1 calc GR . . . .
H72B H 1.041530 0.804845 0.846685 0.278 Uiso 1 1 calc DGR . . . .
H72C H 1.091667 0.731139 0.880480 0.278 Uiso 1 1 calc GR . . . .
C73 C 1.165(2) 0.818(2) 0.8492(10) 0.193(13) Uani 1 1 d . . . . .
N7 N 1.2124(17) 0.865(2) 0.8407(10) 0.220(11) Uani 1 1 d . U . . .
H11 H 0.094(4) 1.019(5) 0.4662(17) 0.017(19) Uiso 1 1 d D . . . .
N8 N 0.761(3) 0.857(3) 0.7728(14) 0.301(17) Uani 1 1 d . U . . .
C75 C 0.836(3) 0.861(4) 0.7780(18) 0.30(2) Uani 1 1 d D U . . .
C74 C 0.927(3) 0.869(3) 0.7820(10) 0.29(2) Uani 1 1 d D U . . .
H74A H 0.949470 0.805347 0.783478 0.429 Uiso 1 1 calc DGR . . . .
H74B H 0.951298 0.903442 0.808781 0.429 Uiso 1 1 calc DGR . . . .
H74C H 0.936325 0.901551 0.756160 0.429 Uiso 1 1 calc DGR . . . .


_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
Dy1 Dy1 3.8816(11) 3_576 ?
Dy1 Dy2 3.8712(9) . ?
Dy1 Dy2 3.6107(10) 3_576 ?
Dy1 O4 2.425(9) . ?
Dy1 O9 2.342(8) . ?
Dy1 O6 2.403(8) . ?
Dy1 O10 2.323(6) . ?
Dy1 O11 2.361(6) . ?
Dy1 O11 2.419(7) 3_576 ?
Dy1 N6 2.534(10) . ?
Dy1 O2 2.467(7) 3_576 ?
Dy2 O4 2.410(9) 3_576 ?
Dy2 O6 2.417(7) . ?
Dy2 O7 2.396(13) . ?
Dy2 O11 2.333(8) . ?
Dy2 N2 2.529(11) . ?
Dy2 O8 2.356(11) . ?
Dy2 O2 2.408(7) . ?
Dy2 N4 2.546(16) 3_576 ?
O4 C29 1.337(15) . ?
O9 C63 1.232(13) . ?
O6 C46 1.311(15) . ?
C64 C63 1.451(16) . ?
C64 C65 1.364(16) . ?
O10 C65 1.274(12) . ?
C63 C62 1.483(19) . ?
O7 C58 1.34(3) . ?
C67 C68 1.410(16) . ?
C67 C66 1.341(15) . ?
C65 C66 1.509(14) . ?
C12 C13 1.407(18) . ?
C12 O2 1.307(13) . ?
C12 C11 1.389(17) . ?
C17 N2 1.33(2) . ?
C17 C16 1.41(2) . ?
N1 C8 1.256(16) . ?
N1 C9 1.439(14) . ?
C68 C69 1.37(2) . ?
C66 C71 1.357(17) . ?
N5 C42 1.266(18) . ?
N5 C43 1.440(19) . ?
C8 C5 1.402(14) . ?
C69 C70 1.373(19) . ?
O1 C2 1.396(15) . ?
O1 C1 1.60(3) . ?
N2 C13 1.388(18) . ?
N6 C47 1.330(15) . ?
N6 C51 1.347(16) . ?
C47 C46 1.436(17) . ?
C47 C48 1.426(19) . ?
C13 C14 1.464(17) . ?
C51 C50 1.374(19) . ?
O8 C60 1.36(2) . ?
C42 C39 1.44(2) . ?
C29 C28 1.376(18) . ?
C29 C30 1.376(19) . ?
C9 C10 1.350(17) . ?
C9 C14 1.386(18) . ?
C11 C10 1.388(16) . ?
C71 C70 1.377(16) . ?
C49 C48 1.401(19) . ?
C49 C50 1.35(2) . ?
N4 C30 1.35(2) . ?
N4 C34 1.33(2) . ?
C39 C38 1.37(2) . ?
C39 C40 1.39(2) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C28 C27 1.366(19) . ?
C46 C45 1.346(18) . ?
C48 C43 1.42(2) . ?
C30 C31 1.38(2) . ?
C14 C15 1.42(2) . ?
C43 C44 1.375(19) . ?
C44 C45 1.41(2) . ?
C38 C37 1.34(2) . ?
N3 C26 1.46(2) . ?
N3 C25 1.21(2) . ?
C41 C40 1.33(2) . ?
C41 C36 1.36(2) . ?
O5 C36 1.340(19) . ?
O5 C35 1.43(2) . ?
C27 C26 1.39(2) . ?
C31 C26 1.38(2) . ?
C31 C32 1.49(2) . ?
C15 C16 1.36(2) . ?
C37 C36 1.36(2) . ?
C58 C59 1.31(3) . ?
C58 C55 1.51(2) . ?
C25 C22 1.489(15) . ?
C59 C60 1.30(3) . ?
C60 C61 1.55(3) . ?
O3 C18 1.46(3) . ?
O3 C19 1.49(2) . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C19 1.3900 . ?
C19 C20 1.3900 . ?
C53 C52 1.3900 . ?
C53 C54 1.3900 . ?
C52 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 1.3900 . ?
C32 C33 1.32(3) . ?
C33 C34 1.38(3) . ?
C72 C73 1.61(4) . ?
C73 N7 1.14(3) . ?
N8 C75 1.28(5) . ?
C75 C74 1.57(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
Dy2 Dy1 Dy1 62.094(17) 3_576 3_576 ?
Dy2 Dy1 Dy1 55.516(19) . 3_576 ?
Dy2 Dy1 Dy2 117.609(18) 3_576 . ?
O4 Dy1 Dy1 69.35(17) . 3_576 ?
O4 Dy1 Dy2 110.16(18) . . ?
O4 Dy1 Dy2 41.5(2) . 3_576 ?
O4 Dy1 N6 137.8(3) . . ?
O4 Dy1 O2 66.9(3) . 3_576 ?
O9 Dy1 Dy1 110.05(18) . 3_576 ?
O9 Dy1 Dy2 122.5(2) . 3_576 ?
O9 Dy1 Dy2 81.0(2) . . ?
O9 Dy1 O4 81.2(3) . . ?
O9 Dy1 O6 85.6(3) . . ?
O9 Dy1 O11 76.4(3) . . ?
O9 Dy1 O11 141.3(3) . 3_576 ?
O9 Dy1 N6 139.7(3) . . ?
O9 Dy1 O2 123.3(3) . 3_576 ?
O6 Dy1 Dy1 86.55(17) . 3_576 ?
O6 Dy1 Dy2 36.70(18) . . ?
O6 Dy1 Dy2 142.65(19) . 3_576 ?
O6 Dy1 O4 146.3(3) . . ?
O6 Dy1 O11 103.0(3) . 3_576 ?
O6 Dy1 N6 66.0(3) . . ?
O6 Dy1 O2 143.6(3) . 3_576 ?
O10 Dy1 Dy1 172.96(19) . 3_576 ?
O10 Dy1 Dy2 123.00(18) . 3_576 ?
O10 Dy1 Dy2 119.15(19) . . ?
O10 Dy1 O4 117.7(3) . . ?
O10 Dy1 O9 71.9(2) . . ?
O10 Dy1 O6 86.9(3) . . ?
O10 Dy1 O11 145.1(2) . 3_576 ?
O10 Dy1 O11 142.3(2) . . ?
O10 Dy1 N6 78.2(3) . . ?
O10 Dy1 O2 82.8(2) . 3_576 ?
O11 Dy1 Dy1 35.20(16) 3_576 3_576 ?
O11 Dy1 Dy1 36.20(17) . 3_576 ?
O11 Dy1 Dy2 34.21(19) . . ?
O11 Dy1 Dy2 39.68(18) 3_576 3_576 ?
O11 Dy1 Dy2 91.09(17) . 3_576 ?
O11 Dy1 Dy2 84.17(16) 3_576 . ?
O11 Dy1 O4 70.8(3) 3_576 . ?
O11 Dy1 O4 76.0(3) . . ?
O11 Dy1 O6 70.8(3) . . ?
O11 Dy1 O11 71.4(3) . 3_576 ?
O11 Dy1 N6 116.6(3) . . ?
O11 Dy1 N6 75.7(3) 3_576 . ?
O11 Dy1 O2 132.7(2) . 3_576 ?
O11 Dy1 O2 69.4(2) 3_576 3_576 ?
N6 Dy1 Dy1 96.81(19) . 3_576 ?
N6 Dy1 Dy2 96.4(2) . 3_576 ?
N6 Dy1 Dy2 90.9(2) . . ?
O2 Dy1 Dy1 101.11(16) 3_576 3_576 ?
O2 Dy1 Dy2 41.58(16) 3_576 3_576 ?
O2 Dy1 Dy2 152.99(17) 3_576 . ?
O2 Dy1 N6 77.7(3) 3_576 . ?
Dy1 Dy2 Dy1 62.389(18) 3_576 . ?
O4 Dy2 Dy1 69.66(18) 3_576 . ?
O4 Dy2 Dy1 41.9(2) 3_576 3_576 ?
O4 Dy2 O6 78.2(3) 3_576 . ?
O4 Dy2 N2 110.3(4) 3_576 . ?
O4 Dy2 N4 64.6(4) 3_576 3_576 ?
O6 Dy2 Dy1 36.4(2) . . ?
O6 Dy2 Dy1 92.76(18) . 3_576 ?
O6 Dy2 N2 157.0(4) . . ?
O6 Dy2 N4 82.8(3) . 3_576 ?
O7 Dy2 Dy1 110.7(3) . . ?
O7 Dy2 Dy1 167.6(4) . 3_576 ?
O7 Dy2 O4 148.1(4) . 3_576 ?
O7 Dy2 O6 85.0(3) . . ?
O7 Dy2 N2 76.9(4) . . ?
O7 Dy2 O2 137.7(3) . . ?
O7 Dy2 N4 86.7(5) . 3_576 ?
O11 Dy2 Dy1 34.67(17) . . ?
O11 Dy2 Dy1 41.44(17) . 3_576 ?
O11 Dy2 O4 72.5(3) . 3_576 ?
O11 Dy2 O6 71.0(3) . . ?
O11 Dy2 O7 126.9(4) . . ?
O11 Dy2 N2 131.6(4) . . ?
O11 Dy2 O8 71.5(3) . . ?
O11 Dy2 O2 71.8(2) . . ?
O11 Dy2 N4 133.3(4) . 3_576 ?
N2 Dy2 Dy1 166.3(3) . . ?
N2 Dy2 Dy1 107.9(3) . 3_576 ?
N2 Dy2 N4 82.0(5) . 3_576 ?
O8 Dy2 Dy1 90.9(3) . . ?
O8 Dy2 Dy1 97.1(3) . 3_576 ?
O8 Dy2 O4 138.9(3) . 3_576 ?
O8 Dy2 O6 107.7(3) . . ?
O8 Dy2 O7 72.0(4) . . ?
O8 Dy2 N2 80.4(5) . . ?
O8 Dy2 O2 82.3(3) . . ?
O8 Dy2 N4 155.0(5) . 3_576 ?
O2 Dy2 Dy1 102.58(17) . . ?
O2 Dy2 Dy1 42.84(17) . 3_576 ?
O2 Dy2 O4 68.1(3) . 3_576 ?
O2 Dy2 O6 135.6(3) . . ?
O2 Dy2 N2 65.9(3) . . ?
O2 Dy2 N4 106.5(4) . 3_576 ?
N4 Dy2 Dy1 105.2(4) 3_576 3_576 ?
N4 Dy2 Dy1 109.3(3) 3_576 . ?
Dy2 O4 Dy1 96.6(3) 3_576 . ?
C29 O4 Dy1 143.7(8) . . ?
C29 O4 Dy2 119.3(8) . 3_576 ?
C63 O9 Dy1 138.0(8) . . ?
Dy1 O6 Dy2 106.9(3) . . ?
C46 O6 Dy1 118.2(7) . . ?
C46 O6 Dy2 126.0(7) . . ?
C65 C64 C63 122.4(10) . . ?
C65 O10 Dy1 136.7(6) . . ?
O9 C63 C64 123.8(11) . . ?
O9 C63 C62 118.8(11) . . ?
C64 C63 C62 117.2(11) . . ?
C58 O7 Dy2 132.3(14) . . ?
C66 C67 C68 121.4(13) . . ?
C64 C65 C66 117.5(10) . . ?
O10 C65 C64 125.7(9) . . ?
O10 C65 C66 116.8(10) . . ?
O2 C12 C13 119.4(11) . . ?
O2 C12 C11 123.4(11) . . ?
C11 C12 C13 117.2(11) . . ?
N2 C17 C16 126.7(18) . . ?
C8 N1 C9 119.6(12) . . ?
C69 C68 C67 119.1(12) . . ?
C67 C66 C65 122.6(11) . . ?
C67 C66 C71 119.2(11) . . ?
C71 C66 C65 118.2(10) . . ?
C42 N5 C43 120.6(13) . . ?
N1 C8 C5 124.1(13) . . ?
C70 C69 C68 118.4(12) . . ?
C2 O1 C1 111.6(16) . . ?
Dy1 O11 Dy1 108.6(3) . 3_576 ?
Dy2 O11 Dy1 98.9(3) . 3_576 ?
Dy2 O11 Dy1 111.1(3) . . ?
C17 N2 Dy2 129.0(11) . . ?
C17 N2 C13 115.0(13) . . ?
C13 N2 Dy2 115.4(9) . . ?
C47 N6 Dy1 113.6(8) . . ?
C47 N6 C51 119.9(11) . . ?
C51 N6 Dy1 125.5(9) . . ?
N6 C47 C46 118.4(12) . . ?
N6 C47 C48 120.8(12) . . ?
C48 C47 C46 120.8(13) . . ?
C12 C13 C14 119.4(12) . . ?
N2 C13 C12 117.3(11) . . ?
N2 C13 C14 123.3(12) . . ?
N6 C51 C50 122.5(13) . . ?
C60 O8 Dy2 138.6(12) . . ?
Dy2 O2 Dy1 95.6(2) . 3_576 ?
C12 O2 Dy1 142.2(7) . 3_576 ?
C12 O2 Dy2 121.6(7) . . ?
N5 C42 C39 123.2(15) . . ?
O4 C29 C28 122.6(12) . . ?
O4 C29 C30 117.5(13) . . ?
C28 C29 C30 120.0(14) . . ?
C10 C9 N1 124.3(11) . . ?
C10 C9 C14 119.8(11) . . ?
C14 C9 N1 115.9(11) . . ?
C10 C11 C12 122.7(12) . . ?
C66 C71 C70 120.7(11) . . ?
C9 C10 C11 121.3(11) . . ?
C50 C49 C48 121.1(15) . . ?
C69 C70 C71 121.1(13) . . ?
C30 N4 Dy2 113.6(10) . 3_576 ?
C34 N4 Dy2 121.2(15) . 3_576 ?
C34 N4 C30 122.8(17) . . ?
C38 C39 C42 121.4(15) . . ?
C38 C39 C40 117.5(16) . . ?
C40 C39 C42 120.9(15) . . ?
C4 C5 C8 123.7(10) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 C8 116.2(10) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C2 O1 114.9(12) . . ?
C7 C2 O1 125.1(12) . . ?
C7 C2 C3 120.0 . . ?
C2 C7 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C27 C28 C29 120.7(14) . . ?
O6 C46 C47 118.3(12) . . ?
O6 C46 C45 124.5(12) . . ?
C45 C46 C47 117.2(13) . . ?
C49 C48 C47 117.0(14) . . ?
C49 C48 C43 123.7(15) . . ?
C43 C48 C47 119.3(13) . . ?
C49 C50 C51 118.6(14) . . ?
C29 C30 C31 120.5(16) . . ?
N4 C30 C29 119.2(14) . . ?
N4 C30 C31 120.4(16) . . ?
C9 C14 C13 119.6(13) . . ?
C9 C14 C15 124.8(12) . . ?
C15 C14 C13 115.5(13) . . ?
C48 C43 N5 116.5(14) . . ?
C44 C43 N5 125.0(14) . . ?
C44 C43 C48 118.3(15) . . ?
C43 C44 C45 121.3(14) . . ?
C37 C38 C39 119.0(16) . . ?
C25 N3 C26 118.3(17) . . ?
C46 C45 C44 122.9(14) . . ?
C40 C41 C36 122.4(17) . . ?
C36 O5 C35 119.4(15) . . ?
C28 C27 C26 119.1(16) . . ?
C30 C31 C26 118.6(17) . . ?
C30 C31 C32 116.2(17) . . ?
C26 C31 C32 125.1(17) . . ?
C16 C15 C14 121.5(14) . . ?
C27 C26 N3 124.2(17) . . ?
C31 C26 N3 114.7(17) . . ?
C31 C26 C27 121.0(16) . . ?
C41 C40 C39 120.8(16) . . ?
C38 C37 C36 124.1(17) . . ?
C41 C36 C37 116.0(17) . . ?
O5 C36 C41 126.5(17) . . ?
O5 C36 C37 117.6(17) . . ?
O7 C58 C55 117(2) . . ?
C59 C58 O7 123(2) . . ?
C59 C58 C55 119(2) . . ?
N3 C25 C22 123(2) . . ?
C60 C59 C58 135(3) . . ?
O8 C60 C61 110.4(18) . . ?
C59 C60 O8 117(2) . . ?
C59 C60 C61 132(2) . . ?
C15 C16 C17 117.5(16) . . ?
C18 O3 C19 117(2) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C25 118.6(17) . . ?
C21 C22 C23 120.0 . . ?
C23 C22 C25 121.3(17) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C24 C19 O3 122.6(19) . . ?
C20 C19 O3 117.1(19) . . ?
C20 C19 C24 120.0 . . ?
C19 C20 C21 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C52 C57 120.0 . . ?
C52 C57 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C55 C58 123.5(17) . . ?
C54 C55 C58 116.5(17) . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C53 120.0 . . ?
C33 C32 C31 119.1(18) . . ?
C32 C33 C34 122(2) . . ?
N4 C34 C33 120(2) . . ?
N7 C73 C72 167(4) . . ?
N8 C75 C74 177(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.948 -0.086 0.182 76 12 ' '
2 0.463 0.071 0.386 141 17 ' '
3 0.537 -0.072 0.614 141 17 ' '
4 0.052 0.086 0.818 76 12 ' '
5 0.463 0.428 0.886 141 17 ' '
6 0.052 0.414 0.318 76 12 ' '
7 0.537 0.572 0.114 141 17 ' '
8 0.948 0.586 0.682 76 12 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1544681'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H156 Dy4 N12 O22, 4(C2 H3 N)'
_chemical_formula_sum            'C154 H168 Dy4 N16 O22'
_chemical_formula_weight         3245.03
_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'
Dy Dy -0.1892 4.4098 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0463(5)
_cell_length_b                   15.9891(6)
_cell_length_c                   17.9493(6)
_cell_angle_alpha                68.0810(10)
_cell_angle_beta                 73.9990(10)
_cell_angle_gamma                71.2970(10)
_cell_volume                     3734.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      3.094
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.7554.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45210
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11031
_reflns_number_total             13083
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.412
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13083
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.029
_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)+(0.0510P)²+17.1520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71B-C72B
 2.5 with sigma of 0.02
 C72A-C73A
 2.2 with sigma of 0.02
 H11-O11
 0.85 with sigma of 0.02
 C71B-C70 \\sim C70-C71A
 with sigma of 0.02
 C72A-C70 \\sim C70-C72B
 with sigma of 0.02
 C73B-C70 \\sim C70-C73A
 with sigma of 0.02
3. Rigid bond restraints
 C17, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72A) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C73B) \\sim Ueq,
Uanis(C71B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71B) = Uanis(C71A)
Uanis(C73B) = Uanis(C73A)
Uanis(C72B) = Uanis(C72A)
5. Others
 Sof(C71B)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(1)
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=FVAR(1)
 Sof(C72B)=Sof(H72A)=Sof(H72B)=Sof(H72C)=1-FVAR(2)
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=FVAR(2)
 Sof(C73B)=Sof(H73A)=Sof(H73B)=Sof(H73C)=1-FVAR(3)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C44(H44), C24(H24), C27(H27), C57(H57), C45(H45), C41(H41),
 C28(H28), C49(H49), C68(H68), C15(H15), C11(H11A), C16(H16), C10(H10),
 C33(H33), C42(H42), C37(H37), C4(H4), C23(H23), C25(H25), C32(H32), C34(H34),
 C6(H6), C3(H3), C8(H8), C38(H38), C40(H40), C17(H17), C21(H21), C50(H50),
 C20(H20), C1A(H1AA)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C52(H52A,H52B,
 H52C), C64(H64A,H64B,H64C), C1(H1A,H1B,H1C), C65(H65A,H65B,H65C), C35(H35A,
 H35B,H35C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C),
 C60(H60A,H60B,H60C), C72B(H72A,H72B,H72C), C73B(H73A,H73B,H73C), C71B(H71A,
 H71B,H71C), C76(H76A,H76B,H76C), C74(H74A,H74B,H74C), C73A(H73D,H73E,H73F),
 C72A(H72D,H72E,H72F), C71A(H71D,H71E,H71F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.63871(2) 0.61322(2) 0.36198(2) 0.01867(7) Uani 1 1 d . . . . .
Dy2 Dy 0.60703(2) 0.39255(2) 0.49695(2) 0.01857(7) Uani 1 1 d . . . . .
O4 O 0.5309(2) 0.3274(2) 0.62996(18) 0.0211(6) Uani 1 1 d . . . . .
O6 O 0.5874(2) 0.4875(2) 0.36193(18) 0.0232(7) Uani 1 1 d . . . . .
O2 O 0.7369(2) 0.4649(2) 0.42005(18) 0.0221(7) Uani 1 1 d . . . . .
O9 O 0.5865(3) 0.2857(2) 0.4502(2) 0.0339(8) Uani 1 1 d . . . . .
O10 O 0.7246(2) 0.2537(2) 0.5363(2) 0.0335(8) Uani 1 1 d . . . . .
O8 O 0.7117(2) 0.6579(2) 0.4344(2) 0.0292(7) Uani 1 1 d . . . . .
O11 O 0.4390(2) 0.4475(2) 0.50684(18) 0.0201(6) Uani 1 1 d D . . . .
O7 O 0.6370(2) 0.7662(2) 0.2941(2) 0.0269(7) Uani 1 1 d . . . . .
N6 N 0.6280(3) 0.6194(3) 0.2216(2) 0.0271(9) Uani 1 1 d . . . . .
N5 N 0.4206(3) 0.5525(3) 0.0966(2) 0.0317(10) Uani 1 1 d . . . . .
N4 N 0.6838(3) 0.3932(3) 0.6071(2) 0.0248(8) Uani 1 1 d . . . . .
N2 N 0.8128(3) 0.5924(3) 0.2910(2) 0.0276(9) Uani 1 1 d . . . . .
O5 O 0.1438(4) 0.6516(4) -0.1559(3) 0.0735(16) Uani 1 1 d . . . . .
N1 N 1.1158(3) 0.3663(3) 0.2664(3) 0.0342(10) Uani 1 1 d . . . . .
N3 N 0.7481(3) 0.1945(3) 0.8780(2) 0.0334(10) Uani 1 1 d . . . . .
C29 C 0.5823(3) 0.2925(3) 0.6895(3) 0.0245(10) Uani 1 1 d . . . . .
O1 O 1.5244(3) 0.1819(3) 0.0935(3) 0.0488(10) Uani 1 1 d . . . . .
C46 C 0.5452(3) 0.4998(3) 0.3016(3) 0.0229(10) Uani 1 1 d . . . . .
O3 O 0.9737(3) -0.0444(4) 1.1753(3) 0.0658(14) Uani 1 1 d . . . . .
C47 C 0.5675(3) 0.5684(3) 0.2252(3) 0.0236(10) Uani 1 1 d . . . . .
C31 C 0.7148(3) 0.2970(3) 0.7439(3) 0.0259(10) Uani 1 1 d . . . . .
C51 C 0.6525(4) 0.6803(4) 0.1516(3) 0.0351(12) Uani 1 1 d . . . . .
H51 H 0.693678 0.714233 0.149227 0.042 Uiso 1 1 calc R . . . .
C48 C 0.5272(3) 0.5844(3) 0.1567(3) 0.0271(10) Uani 1 1 d . . . . .
C67 C 0.6166(4) 0.1986(4) 0.4612(3) 0.0356(12) Uani 1 1 d . . . . .
C30 C 0.6620(3) 0.3286(3) 0.6804(3) 0.0237(10) Uani 1 1 d . . . . .
C44 C 0.4382(4) 0.4704(4) 0.2395(3) 0.0289(11) Uani 1 1 d . . . . .
H44 H 0.393747 0.438054 0.245658 0.035 Uiso 1 1 calc R . . . .
C24 C 0.9071(4) -0.0681(4) 1.0789(4) 0.0472(15) Uani 1 1 d . . . . .
H24 H 0.927178 -0.132350 1.100417 0.057 Uiso 1 1 calc R . . . .
C18 C 1.0019(5) -0.1401(6) 1.2102(4) 0.074(2) Uani 1 1 d . . . . .
H18A H 1.038810 -0.167815 1.168623 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.946535 -0.164590 1.235662 0.111 Uiso 1 1 calc GR . . . .
H18C H 1.039842 -0.154122 1.250403 0.111 Uiso 1 1 calc GR . . . .
C14 C 0.9667(3) 0.4791(3) 0.2821(3) 0.0279(10) Uani 1 1 d . . . . .
C27 C 0.6163(4) 0.1907(4) 0.8233(3) 0.0322(11) Uani 1 1 d . . . . .
H27 H 0.600675 0.144139 0.870766 0.039 Uiso 1 1 calc R . . . .
C57 C 0.7285(4) 0.8086(4) 0.3547(3) 0.0356(12) Uani 1 1 d . . . . .
H57 H 0.757270 0.854853 0.348496 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4820(4) 0.4514(3) 0.3064(3) 0.0280(10) Uani 1 1 d . . . . .
H45 H 0.467710 0.405108 0.354649 0.034 Uiso 1 1 calc R . . . .
C41 C 0.1432(4) 0.6458(5) -0.0233(4) 0.0468(15) Uani 1 1 d . . . . .
H41 H 0.078115 0.673238 -0.019273 0.056 Uiso 1 1 calc R . . . .
C36 C 0.1943(5) 0.6277(4) -0.0942(4) 0.0481(16) Uani 1 1 d . . . . .
C54 C 0.6368(5) 0.9259(4) 0.1599(4) 0.0460(14) Uani 1 1 d . . . . .
H54A H 0.612651 0.987807 0.126208 0.069 Uiso 1 1 calc GR . . . .
H54B H 0.598686 0.886275 0.162939 0.069 Uiso 1 1 calc GR . . . .
H54C H 0.701640 0.902752 0.136616 0.069 Uiso 1 1 calc GR . . . .
C53 C 0.6892(5) 0.9936(4) 0.2395(4) 0.0485(15) Uani 1 1 d . . . . .
H53A H 0.755119 0.971381 0.218233 0.073 Uiso 1 1 calc GR . . . .
H53B H 0.683590 0.997288 0.292857 0.073 Uiso 1 1 calc GR . . . .
H53C H 0.664565 1.054196 0.203942 0.073 Uiso 1 1 calc GR . . . .
C58 C 0.7493(4) 0.7246(4) 0.4179(3) 0.0314(11) Uani 1 1 d . . . . .
C28 C 0.5620(3) 0.2227(4) 0.7619(3) 0.0304(11) Uani 1 1 d . . . . .
H28 H 0.511515 0.197107 0.769506 0.036 Uiso 1 1 calc R . . . .
C66 C 0.5678(5) 0.1596(4) 0.4207(4) 0.0436(14) Uani 1 1 d . . . . .
C49 C 0.5570(4) 0.6496(4) 0.0829(3) 0.0355(12) Uani 1 1 d . . . . .
H49 H 0.534132 0.660355 0.036210 0.043 Uiso 1 1 calc R . . . .
C56 C 0.6678(3) 0.8282(3) 0.3002(3) 0.0267(10) Uani 1 1 d . . . . .
C68 C 0.6864(4) 0.1411(4) 0.5056(4) 0.0486(15) Uani 1 1 d . . . . .
H68 H 0.700769 0.077925 0.512387 0.058 Uiso 1 1 calc R . . . .
C15 C 1.0042(4) 0.5492(4) 0.2175(4) 0.0415(14) Uani 1 1 d . . . . .
H15 H 1.067504 0.535449 0.192007 0.050 Uiso 1 1 calc R . . . .
C11 C 0.8839(3) 0.3507(3) 0.4132(3) 0.0267(10) Uani 1 1 d . . . . .
H11A H 0.858940 0.306841 0.458206 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9481(4) 0.6372(4) 0.1921(4) 0.0490(16) Uani 1 1 d . U . . .
H16 H 0.972587 0.684046 0.150301 0.059 Uiso 1 1 calc R . . . .
C43 C 0.4595(3) 0.5348(4) 0.1661(3) 0.0287(11) Uani 1 1 d . . . . .
C10 C 0.9794(3) 0.3244(4) 0.3738(3) 0.0309(11) Uani 1 1 d . . . . .
H10 H 1.014768 0.263630 0.392749 0.037 Uiso 1 1 calc R . . . .
C33 C 0.8111(4) 0.4042(4) 0.6565(3) 0.0345(12) Uani 1 1 d . . . . .
H33 H 0.860453 0.432010 0.647098 0.041 Uiso 1 1 calc R . . . .
C42 C 0.3315(4) 0.5654(4) 0.1041(3) 0.0328(11) Uani 1 1 d . . . . .
H42 H 0.293853 0.563731 0.155113 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2915(5) 0.5876(5) -0.1008(4) 0.0504(16) Uani 1 1 d . . . . .
H37 H 0.326530 0.576012 -0.149010 0.061 Uiso 1 1 calc R . . . .
C55 C 0.6328(4) 0.9270(4) 0.2450(3) 0.0342(12) Uani 1 1 d . . . . .
C4 C 1.2801(4) 0.1832(4) 0.1876(4) 0.0446(14) Uani 1 1 d . . . . .
H4 H 1.238400 0.146538 0.197504 0.054 Uiso 1 1 calc R . . . .
C26 C 0.6921(3) 0.2253(3) 0.8164(3) 0.0296(11) Uani 1 1 d . . . . .
C22 C 0.8261(3) 0.0676(4) 0.9817(3) 0.0365(13) Uani 1 1 d . . . . .
C23 C 0.8557(4) -0.0277(4) 1.0130(3) 0.0436(14) Uani 1 1 d . . . . .
H23 H 0.842028 -0.065543 0.991110 0.052 Uiso 1 1 calc R . . . .
C25 C 0.7725(4) 0.1072(4) 0.9142(3) 0.0383(13) Uani 1 1 d . . . . .
H25 H 0.755605 0.067011 0.897201 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7910(4) 0.3376(4) 0.7291(3) 0.0324(11) Uani 1 1 d . . . . .
H32 H 0.828002 0.318967 0.768998 0.039 Uiso 1 1 calc R . . . .
C69 C 0.7378(4) 0.1707(4) 0.5415(3) 0.0382(13) Uani 1 1 d . . . . .
C12 C 0.8268(3) 0.4395(3) 0.3869(3) 0.0268(10) Uani 1 1 d . . . . .
C70 C 0.8151(4) 0.0965(4) 0.5906(4) 0.0466(14) Uani 1 1 d D . . . .
C13 C 0.8697(3) 0.5048(3) 0.3179(3) 0.0247(10) Uani 1 1 d . . . . .
C34 C 0.7550(3) 0.4297(4) 0.5963(3) 0.0301(11) Uani 1 1 d . . . . .
H34 H 0.769207 0.474356 0.546764 0.036 Uiso 1 1 calc R . . . .
C6 C 1.3126(4) 0.3149(4) 0.1968(4) 0.0438(14) Uani 1 1 d . . . . .
H6 H 1.292452 0.368273 0.212388 0.053 Uiso 1 1 calc R . . . .
C9 C 1.0204(3) 0.3867(4) 0.3084(3) 0.0315(11) Uani 1 1 d . . . . .
C3 C 1.3718(4) 0.1593(4) 0.1477(4) 0.0432(14) Uani 1 1 d . . . . .
H3 H 1.391492 0.106937 0.130620 0.052 Uiso 1 1 calc R . . . .
C8 C 1.1501(4) 0.2876(4) 0.2540(3) 0.0367(12) Uani 1 1 d . . . . .
H8 H 1.111695 0.246063 0.271074 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3362(4) 0.5649(4) -0.0360(4) 0.0416(13) Uani 1 1 d . . . . .
H38 H 0.401257 0.537261 -0.040413 0.050 Uiso 1 1 calc R . . . .
C52 C 0.5286(4) 0.9594(4) 0.2851(4) 0.0470(15) Uani 1 1 d . . . . .
H52A H 0.501527 1.021235 0.252950 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.526904 0.958989 0.339042 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.492436 0.918073 0.288122 0.071 Uiso 1 1 calc GR . . . .
C5 C 1.2483(4) 0.2618(4) 0.2137(3) 0.0362(12) Uani 1 1 d . . . . .
C40 C 0.1872(4) 0.6237(4) 0.0420(4) 0.0403(13) Uani 1 1 d . . . . .
H40 H 0.151754 0.635824 0.089809 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8518(4) 0.6549(4) 0.2311(3) 0.0436(14) Uani 1 1 d . U . . .
H17 H 0.813680 0.714568 0.213275 0.052 Uiso 1 1 calc R . . . .
C64 C 0.4609(5) 0.1875(5) 0.4492(5) 0.0604(18) Uani 1 1 d . . . . .
H64A H 0.445863 0.158681 0.507004 0.091 Uiso 1 1 calc GR . . . .
H64B H 0.428798 0.167650 0.421745 0.091 Uiso 1 1 calc GR . . . .
H64C H 0.440335 0.253851 0.436713 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.2850(4) 0.5830(4) 0.0363(3) 0.0321(11) Uani 1 1 d . . . . .
C1 C 1.5935(4) 0.2325(5) 0.0808(4) 0.0543(17) Uani 1 1 d . . . . .
H1A H 1.652076 0.207207 0.049684 0.081 Uiso 1 1 calc GR . . . .
H1B H 1.604727 0.227501 0.132640 0.081 Uiso 1 1 calc GR . . . .
H1C H 1.569946 0.296754 0.051689 0.081 Uiso 1 1 calc GR . . . .
C65 C 0.5996(5) 0.0540(5) 0.4427(5) 0.0595(18) Uani 1 1 d . . . . .
H65A H 0.667243 0.035577 0.425392 0.089 Uiso 1 1 calc GR . . . .
H65B H 0.567653 0.033346 0.415792 0.089 Uiso 1 1 calc GR . . . .
H65C H 0.583807 0.026689 0.500664 0.089 Uiso 1 1 calc GR . . . .
C21 C 0.8469(4) 0.1235(5) 1.0154(3) 0.0440(14) Uani 1 1 d . . . . .
H21 H 0.826354 0.187855 0.995112 0.053 Uiso 1 1 calc R . . . .
C50 C 0.6196(4) 0.6968(4) 0.0802(3) 0.0418(14) Uani 1 1 d . . . . .
H50 H 0.640297 0.739442 0.031575 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1942(7) 0.6302(7) -0.2287(5) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.150797 0.647612 -0.265354 0.130 Uiso 1 1 calc GR . . . .
H35B H 0.222930 0.564678 -0.215740 0.130 Uiso 1 1 calc GR . . . .
H35C H 0.242971 0.663877 -0.254068 0.130 Uiso 1 1 calc GR . . . .
C20 C 0.8977(4) 0.0840(5) 1.0786(4) 0.0478(15) Uani 1 1 d . . . . .
H20 H 0.912423 0.121592 1.100034 0.057 Uiso 1 1 calc R . . . .
C61 C 0.7824(5) 0.6705(5) 0.5597(4) 0.0592(18) Uani 1 1 d . . . . .
H61A H 0.735771 0.719756 0.577276 0.089 Uiso 1 1 calc GR . . . .
H61B H 0.832838 0.646106 0.590779 0.089 Uiso 1 1 calc GR . . . .
H61C H 0.752870 0.621930 0.567820 0.089 Uiso 1 1 calc GR . . . .
C59 C 0.8230(4) 0.7080(4) 0.4696(4) 0.0451(14) Uani 1 1 d . . . . .
C2 C 1.4351(4) 0.2126(4) 0.1327(3) 0.0361(12) Uani 1 1 d . . . . .
C19 C 0.9265(4) -0.0115(5) 1.1099(4) 0.0464(15) Uani 1 1 d . . . . .
C1A C 1.4063(4) 0.2911(4) 0.1572(4) 0.0436(14) Uani 1 1 d . . . . .
H1AA H 1.448503 0.327146 0.147611 0.052 Uiso 1 1 calc R . . . .
C63 C 0.5927(6) 0.2027(5) 0.3278(4) 0.0590(18) Uani 1 1 d . . . . .
H63A H 0.572287 0.269224 0.313576 0.089 Uiso 1 1 calc GR . . . .
H63B H 0.561031 0.181283 0.301348 0.089 Uiso 1 1 calc GR . . . .
H63C H 0.660420 0.184594 0.310444 0.089 Uiso 1 1 calc GR . . . .
C62 C 0.9077(5) 0.6337(7) 0.4460(5) 0.077(2) Uani 1 1 d . . . . .
H62A H 0.887673 0.577949 0.458306 0.116 Uiso 1 1 calc GR . . . .
H62B H 0.956789 0.620775 0.476171 0.116 Uiso 1 1 calc GR . . . .
H62C H 0.931907 0.655506 0.388619 0.116 Uiso 1 1 calc GR . . . .
C60 C 0.8550(8) 0.7961(6) 0.4544(6) 0.101(4) Uani 1 1 d . . . . .
H60A H 0.884906 0.817197 0.398362 0.152 Uiso 1 1 calc GR . . . .
H60B H 0.899519 0.782270 0.489197 0.152 Uiso 1 1 calc GR . . . .
H60C H 0.800491 0.843821 0.466006 0.152 Uiso 1 1 calc GR . . . .
C72B C 0.7657(12) 0.0726(14) 0.6797(8) 0.084(5) Uani 0.59(2) 1 d D U P A 2
H72A H 0.740983 0.128165 0.695267 0.125 Uiso 0.59(2) 1 calc GR . P A 2
H72B H 0.810804 0.029028 0.713505 0.125 Uiso 0.59(2) 1 calc GR . P A 2
H72C H 0.714384 0.045630 0.686401 0.125 Uiso 0.59(2) 1 calc GR . P A 2
C73B C 0.8906(11) 0.1386(9) 0.5920(13) 0.105(6) Uani 0.75(2) 1 d D U P A 2
H73A H 0.930150 0.152459 0.539069 0.157 Uiso 0.75(2) 1 calc GR . P A 2
H73B H 0.928958 0.095396 0.631677 0.157 Uiso 0.75(2) 1 calc GR . P A 2
H73C H 0.860793 0.194783 0.606106 0.157 Uiso 0.75(2) 1 calc GR . P A 2
C71B C 0.8553(13) 0.0060(11) 0.5676(11) 0.102(6) Uani 0.645(17) 1 d D U P A 2
H71A H 0.806862 -0.027918 0.585303 0.153 Uiso 0.645(17) 1 calc GR . P A 2
H71B H 0.909051 -0.031391 0.593747 0.153 Uiso 0.645(17) 1 calc GR . P A 2
H71C H 0.874888 0.020813 0.509521 0.153 Uiso 0.645(17) 1 calc GR . P A 2
N7 N 0.8601(7) 0.7476(8) 0.0071(7) 0.120(3) Uani 1 1 d . . . . .
C77 C 0.8672(7) 0.6872(9) -0.0114(7) 0.092(3) Uani 1 1 d . . . . .
C76 C 0.8751(12) 0.6085(10) -0.0363(10) 0.163(7) Uani 1 1 d . . . . .
H76A H 0.925250 0.607031 -0.082745 0.244 Uiso 1 1 calc GR . . . .
H76B H 0.815951 0.614114 -0.050415 0.244 Uiso 1 1 calc GR . . . .
H76C H 0.889432 0.552182 0.007815 0.244 Uiso 1 1 calc GR . . . .
C75 C 0.9600(17) 0.1223(14) 0.2694(13) 0.177(7) Uani 1 1 d . U . . .
N8 N 1.0381(14) 0.1361(13) 0.2248(14) 0.241(8) Uani 1 1 d . U . . .
C74 C 0.8719(15) 0.0950(16) 0.3002(14) 0.236(10) Uani 1 1 d . U . . .
H74A H 0.832632 0.123647 0.258955 0.355 Uiso 1 1 calc GR . . . .
H74B H 0.839516 0.114369 0.347394 0.355 Uiso 1 1 calc GR . . . .
H74C H 0.884270 0.028619 0.315030 0.355 Uiso 1 1 calc GR . . . .
C73A C 0.841(3) 0.139(2) 0.640(2) 0.105(6) Uani 0.25(2) 1 d D . P A 1
H73D H 0.868375 0.190122 0.604535 0.157 Uiso 0.25(2) 1 calc GR . P A 1
H73E H 0.886397 0.093529 0.672633 0.157 Uiso 0.25(2) 1 calc GR . P A 1
H73F H 0.784796 0.161711 0.675355 0.157 Uiso 0.25(2) 1 calc GR . P A 1
C72A C 0.7690(18) 0.0285(17) 0.6605(15) 0.084(5) Uani 0.41(2) 1 d D U P A 1
H72D H 0.707764 0.060527 0.683091 0.125 Uiso 0.41(2) 1 calc GR . P A 1
H72E H 0.808413 -0.001611 0.701652 0.125 Uiso 0.41(2) 1 calc GR . P A 1
H72F H 0.761074 -0.017246 0.641860 0.125 Uiso 0.41(2) 1 calc GR . P A 1
C71A C 0.8954(18) 0.064(2) 0.5259(15) 0.102(6) Uani 0.355(17) 1 d D . P A 1
H71D H 0.871608 0.036209 0.498745 0.153 Uiso 0.355(17) 1 calc GR . P A 1
H71E H 0.946772 0.018902 0.551772 0.153 Uiso 0.355(17) 1 calc GR . P A 1
H71F H 0.918142 0.116173 0.486802 0.153 Uiso 0.355(17) 1 calc GR . P A 1
H11 H 0.417(4) 0.445(4) 0.470(2) 0.029(14) 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
Dy1 Dy2 3.5504(3) . ?
Dy1 Dy2 3.8696(3) 2_666 ?
Dy1 O4 2.404(3) 2_666 ?
Dy1 O6 2.373(3) . ?
Dy1 O2 2.376(3) . ?
Dy1 O8 2.321(3) . ?
Dy1 O11 2.315(3) 2_666 ?
Dy1 O7 2.285(3) . ?
Dy1 N6 2.533(4) . ?
Dy1 N2 2.552(4) . ?
Dy2 Dy2 3.8963(4) 2_666 ?
Dy2 O4 2.345(3) . ?
Dy2 O6 2.372(3) . ?
Dy2 O2 2.415(3) . ?
Dy2 O9 2.295(3) . ?
Dy2 O10 2.357(3) . ?
Dy2 O11 2.406(3) 2_666 ?
Dy2 O11 2.374(3) . ?
Dy2 N4 2.555(4) . ?
O4 C29 1.337(5) . ?
O6 C46 1.325(5) . ?
O2 C12 1.317(6) . ?
O9 C67 1.275(6) . ?
O10 C69 1.249(6) . ?
O8 C58 1.267(6) . ?
O11 H11 0.842(19) . ?
O7 C56 1.271(6) . ?
N6 C47 1.379(6) . ?
N6 C51 1.313(7) . ?
N5 C43 1.419(6) . ?
N5 C42 1.265(7) . ?
N4 C30 1.366(6) . ?
N4 C34 1.316(6) . ?
N2 C13 1.371(6) . ?
N2 C17 1.314(7) . ?
O5 C36 1.381(7) . ?
O5 C35 1.421(9) . ?
N1 C9 1.422(6) . ?
N1 C8 1.275(7) . ?
N3 C26 1.420(6) . ?
N3 C25 1.278(7) . ?
C29 C30 1.437(6) . ?
C29 C28 1.394(7) . ?
O1 C1 1.435(8) . ?
O1 C2 1.362(6) . ?
C46 C47 1.433(7) . ?
C46 C45 1.374(7) . ?
O3 C18 1.389(9) . ?
O3 C19 1.385(7) . ?
C47 C48 1.420(6) . ?
C31 C30 1.413(6) . ?
C31 C26 1.420(7) . ?
C31 C32 1.410(7) . ?
C51 H51 0.9300 . ?
C51 C50 1.403(7) . ?
C48 C49 1.408(7) . ?
C48 C43 1.421(7) . ?
C67 C66 1.543(8) . ?
C67 C68 1.369(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.416(7) . ?
C44 C43 1.366(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.424(8) . ?
C24 C19 1.360(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 C15 1.412(8) . ?
C14 C13 1.417(7) . ?
C14 C9 1.408(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(7) . ?
C27 C26 1.378(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.406(7) . ?
C57 C56 1.402(7) . ?
C45 H45 0.9300 . ?
C41 H41 0.9300 . ?
C41 C36 1.373(9) . ?
C41 C40 1.381(8) . ?
C36 C37 1.388(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.520(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C55 1.524(7) . ?
C58 C59 1.536(7) . ?
C28 H28 0.9300 . ?
C66 C64 1.519(9) . ?
C66 C65 1.523(8) . ?
C66 C63 1.536(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(8) . ?
C56 C55 1.530(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.406(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(8) . ?
C11 H11A 0.9300 . ?
C11 C10 1.419(7) . ?
C11 C12 1.385(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.368(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(7) . ?
C33 C34 1.414(7) . ?
C42 H42 0.9300 . ?
C42 C39 1.463(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(8) . ?
C55 C52 1.542(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(8) . ?
C4 C5 1.400(8) . ?
C22 C23 1.378(8) . ?
C22 C25 1.469(7) . ?
C22 C21 1.396(9) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C69 C70 1.561(8) . ?
C12 C13 1.438(7) . ?
C70 C72B 1.525(13) . ?
C70 C73B 1.504(12) . ?
C70 C71B 1.542(12) . ?
C70 C73A 1.49(2) . ?
C70 C72A 1.491(16) . ?
C70 C71A 1.534(18) . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.385(8) . ?
C6 C1A 1.394(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(8) . ?
C8 H8 0.9300 . ?
C8 C5 1.457(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.397(8) . ?
C17 H17 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.379(8) . ?
C50 H50 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.379(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C59 1.521(9) . ?
C59 C62 1.524(10) . ?
C59 C60 1.539(9) . ?
C2 C1A 1.384(8) . ?
C1A H1AA 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C72B H72A 0.9600 . ?
C72B H72B 0.9600 . ?
C72B H72C 0.9600 . ?
C73B H73A 0.9600 . ?
C73B H73B 0.9600 . ?
C73B H73C 0.9600 . ?
C71B H71A 0.9600 . ?
C71B H71B 0.9600 . ?
C71B H71C 0.9600 . ?
N7 C77 1.100(14) . ?
C77 C76 1.445(17) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C75 N8 1.26(2) . ?
C75 C74 1.43(2) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?

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
Dy2 Dy1 Dy2 63.178(6) . 2_666 ?
O4 Dy1 Dy2 34.92(7) 2_666 2_666 ?
O4 Dy1 Dy2 90.65(7) 2_666 . ?
O4 Dy1 N6 81.61(11) 2_666 . ?
O4 Dy1 N2 155.52(11) 2_666 . ?
O6 Dy1 Dy2 70.89(8) . 2_666 ?
O6 Dy1 Dy2 41.55(7) . . ?
O6 Dy1 O4 76.49(11) . 2_666 ?
O6 Dy1 O2 66.44(10) . . ?
O6 Dy1 N6 66.09(11) . . ?
O6 Dy1 N2 106.62(12) . . ?
O2 Dy1 Dy2 103.49(7) . 2_666 ?
O2 Dy1 Dy2 42.61(7) . . ?
O2 Dy1 O4 133.23(10) . 2_666 ?
O2 Dy1 N6 106.72(12) . . ?
O2 Dy1 N2 66.55(11) . . ?
O8 Dy1 Dy2 100.54(8) . 2_666 ?
O8 Dy1 Dy2 102.25(8) . . ?
O8 Dy1 O4 117.28(11) . 2_666 ?
O8 Dy1 O6 143.37(11) . . ?
O8 Dy1 O2 82.08(11) . . ?
O8 Dy1 N6 145.22(12) . . ?
O8 Dy1 N2 75.16(12) . . ?
O11 Dy1 Dy2 34.89(7) 2_666 2_666 ?
O11 Dy1 Dy2 42.20(7) 2_666 . ?
O11 Dy1 O4 69.81(10) 2_666 2_666 ?
O11 Dy1 O6 73.30(10) 2_666 . ?
O11 Dy1 O2 72.89(10) 2_666 . ?
O11 Dy1 O8 80.10(11) 2_666 . ?
O11 Dy1 N6 134.65(12) 2_666 . ?
O11 Dy1 N2 134.64(11) 2_666 . ?
O7 Dy1 Dy2 106.67(8) . 2_666 ?
O7 Dy1 Dy2 168.71(8) . . ?
O7 Dy1 O4 82.04(11) . 2_666 ?
O7 Dy1 O6 142.64(11) . . ?
O7 Dy1 O2 144.19(11) . . ?
O7 Dy1 O8 73.88(11) . . ?
O7 Dy1 O11 126.62(11) . 2_666 ?
O7 Dy1 N6 80.90(12) . . ?
O7 Dy1 N2 81.67(12) . . ?
N6 Dy1 Dy2 109.50(9) . 2_666 ?
N6 Dy1 Dy2 106.65(9) . . ?
N6 Dy1 N2 77.86(13) . . ?
N2 Dy1 Dy2 107.86(9) . . ?
N2 Dy1 Dy2 169.41(9) . 2_666 ?
Dy1 Dy2 Dy1 116.823(6) . 2_666 ?
Dy1 Dy2 Dy2 54.410(6) 2_666 2_666 ?
Dy1 Dy2 Dy2 62.413(7) . 2_666 ?
O4 Dy2 Dy1 35.93(7) . 2_666 ?
O4 Dy2 Dy1 139.13(8) . . ?
O4 Dy2 Dy2 83.39(7) . 2_666 ?
O4 Dy2 O6 146.20(10) . . ?
O4 Dy2 O2 143.08(10) . . ?
O4 Dy2 O10 80.78(12) . . ?
O4 Dy2 O11 69.81(10) . . ?
O4 Dy2 O11 98.86(10) . 2_666 ?
O4 Dy2 N4 66.65(11) . . ?
O6 Dy2 Dy1 41.57(7) . . ?
O6 Dy2 Dy1 110.36(8) . 2_666 ?
O6 Dy2 Dy2 70.35(8) . 2_666 ?
O6 Dy2 O2 65.84(10) . . ?
O6 Dy2 O11 71.71(10) . 2_666 ?
O6 Dy2 O11 76.48(10) . . ?
O6 Dy2 N4 136.26(11) . . ?
O2 Dy2 Dy1 41.77(7) . . ?
O2 Dy2 Dy1 153.23(7) . 2_666 ?
O2 Dy2 Dy2 101.95(7) . 2_666 ?
O2 Dy2 N4 76.43(11) . . ?
O9 Dy2 Dy1 121.17(9) . . ?
O9 Dy2 Dy1 88.28(9) . 2_666 ?
O9 Dy2 Dy2 116.22(9) . 2_666 ?
O9 Dy2 O4 92.90(12) . . ?
O9 Dy2 O6 80.64(11) . . ?
O9 Dy2 O2 115.95(12) . . ?
O9 Dy2 O10 71.92(12) . . ?
O9 Dy2 O11 145.74(11) . 2_666 ?
O9 Dy2 O11 83.55(12) . . ?
O9 Dy2 N4 138.12(12) . . ?
O10 Dy2 Dy1 128.33(9) . . ?
O10 Dy2 Dy1 113.07(9) . 2_666 ?
O10 Dy2 Dy2 162.61(9) . 2_666 ?
O10 Dy2 O6 127.01(12) . . ?
O10 Dy2 O2 86.65(11) . . ?
O10 Dy2 O11 140.50(11) . . ?
O10 Dy2 O11 141.62(11) . 2_666 ?
O10 Dy2 N4 69.03(12) . . ?
O11 Dy2 Dy1 90.75(7) . . ?
O11 Dy2 Dy1 40.26(7) 2_666 . ?
O11 Dy2 Dy1 33.89(7) . 2_666 ?
O11 Dy2 Dy1 82.92(7) 2_666 2_666 ?
O11 Dy2 Dy2 35.67(7) . 2_666 ?
O11 Dy2 Dy2 35.14(7) 2_666 2_666 ?
O11 Dy2 O2 132.49(10) . . ?
O11 Dy2 O2 70.64(10) 2_666 . ?
O11 Dy2 O11 70.80(12) . 2_666 ?
O11 Dy2 N4 75.64(11) 2_666 . ?
O11 Dy2 N4 118.72(11) . . ?
N4 Dy2 Dy1 95.15(9) . . ?
N4 Dy2 Dy1 93.35(9) . 2_666 ?
N4 Dy2 Dy2 98.03(9) . 2_666 ?
Dy2 O4 Dy1 109.15(11) . 2_666 ?
C29 O4 Dy1 129.2(3) . 2_666 ?
C29 O4 Dy2 117.6(3) . . ?
Dy2 O6 Dy1 96.88(10) . . ?
C46 O6 Dy1 118.5(3) . . ?
C46 O6 Dy2 142.8(3) . . ?
Dy1 O2 Dy2 95.62(10) . . ?
C12 O2 Dy1 121.5(3) . . ?
C12 O2 Dy2 137.9(3) . . ?
C67 O9 Dy2 137.4(3) . . ?
C69 O10 Dy2 136.3(4) . . ?
C58 O8 Dy1 134.3(3) . . ?
Dy1 O11 Dy2 111.22(12) 2_666 . ?
Dy1 O11 Dy2 97.54(11) 2_666 2_666 ?
Dy1 O11 H11 115(4) 2_666 . ?
Dy2 O11 Dy2 109.20(12) . 2_666 ?
Dy2 O11 H11 116(4) . . ?
Dy2 O11 H11 107(4) 2_666 . ?
C56 O7 Dy1 137.1(3) . . ?
C47 N6 Dy1 112.1(3) . . ?
C51 N6 Dy1 127.0(3) . . ?
C51 N6 C47 118.5(4) . . ?
C42 N5 C43 119.1(4) . . ?
C30 N4 Dy2 112.1(3) . . ?
C34 N4 Dy2 127.2(3) . . ?
C34 N4 C30 118.5(4) . . ?
C13 N2 Dy1 115.0(3) . . ?
C17 N2 Dy1 127.3(4) . . ?
C17 N2 C13 117.7(5) . . ?
C36 O5 C35 117.7(5) . . ?
C8 N1 C9 118.6(5) . . ?
C25 N3 C26 117.9(5) . . ?
O4 C29 C30 119.4(4) . . ?
O4 C29 C28 123.4(4) . . ?
C28 C29 C30 117.3(4) . . ?
C2 O1 C1 117.0(5) . . ?
O6 C46 C47 117.7(4) . . ?
O6 C46 C45 125.0(4) . . ?
C45 C46 C47 117.3(4) . . ?
C19 O3 C18 117.5(6) . . ?
N6 C47 C46 117.1(4) . . ?
N6 C47 C48 121.5(4) . . ?
C48 C47 C46 121.4(4) . . ?
C30 C31 C26 119.9(4) . . ?
C32 C31 C30 116.5(4) . . ?
C32 C31 C26 123.6(4) . . ?
N6 C51 H51 118.3 . . ?
N6 C51 C50 123.4(5) . . ?
C50 C51 H51 118.3 . . ?
C47 C48 C43 118.8(4) . . ?
C49 C48 C47 117.5(4) . . ?
C49 C48 C43 123.7(4) . . ?
O9 C67 C66 115.0(5) . . ?
O9 C67 C68 124.3(5) . . ?
C68 C67 C66 120.7(5) . . ?
N4 C30 C29 116.2(4) . . ?
N4 C30 C31 122.9(4) . . ?
C31 C30 C29 120.9(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(4) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.1(6) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 C13 116.8(5) . . ?
C9 C14 C15 122.6(5) . . ?
C9 C14 C13 120.6(5) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.7(5) . . ?
C58 C57 H57 117.4 . . ?
C56 C57 H57 117.4 . . ?
C56 C57 C58 125.2(5) . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C36 C41 H41 119.6 . . ?
C36 C41 C40 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
O5 C36 C37 123.7(6) . . ?
C41 C36 O5 116.6(6) . . ?
C41 C36 C37 119.8(5) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
C55 C53 H53C 109.5 . . ?
O8 C58 C57 123.3(5) . . ?
O8 C58 C59 116.0(5) . . ?
C57 C58 C59 120.7(5) . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C64 C66 C67 108.1(5) . . ?
C64 C66 C65 108.8(5) . . ?
C64 C66 C63 110.1(6) . . ?
C65 C66 C67 112.7(5) . . ?
C65 C66 C63 109.1(5) . . ?
C63 C66 C67 108.0(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
O7 C56 C57 122.8(4) . . ?
O7 C56 C55 115.4(4) . . ?
C57 C56 C55 121.8(4) . . ?
C67 C68 H68 117.6 . . ?
C67 C68 C69 124.8(5) . . ?
C69 C68 H68 117.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C12 C11 C10 122.2(5) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(5) . . ?
C17 C16 H16 120.9 . . ?
N5 C43 C48 117.5(4) . . ?
C44 C43 N5 123.3(4) . . ?
C44 C43 C48 119.1(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(5) . . ?
C34 C33 H33 120.7 . . ?
N5 C42 H42 118.5 . . ?
N5 C42 C39 123.0(5) . . ?
C39 C42 H42 118.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C54 C55 C53 109.4(5) . . ?
C54 C55 C56 110.1(4) . . ?
C54 C55 C52 110.3(5) . . ?
C53 C55 C56 113.0(5) . . ?
C53 C55 C52 109.1(5) . . ?
C56 C55 C52 104.9(4) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
N3 C26 C31 118.0(4) . . ?
C27 C26 N3 123.9(5) . . ?
C27 C26 C31 118.1(4) . . ?
C23 C22 C25 118.6(6) . . ?
C23 C22 C21 119.3(5) . . ?
C21 C22 C25 122.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
N3 C25 C22 122.7(5) . . ?
N3 C25 H25 118.7 . . ?
C22 C25 H25 118.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
O10 C69 C68 123.1(5) . . ?
O10 C69 C70 118.1(5) . . ?
C68 C69 C70 118.7(5) . . ?
O2 C12 C11 123.6(4) . . ?
O2 C12 C13 119.9(4) . . ?
C11 C12 C13 116.5(4) . . ?
C72B C70 C69 105.5(7) . . ?
C72B C70 C71B 108.4(10) . . ?
C73B C70 C69 111.4(6) . . ?
C73B C70 C72B 101.7(13) . . ?
C73B C70 C71B 113.8(11) . . ?
C71B C70 C69 114.8(7) . . ?
C73A C70 C69 108.6(16) . . ?
C73A C70 C71A 116(2) . . ?
C72A C70 C69 109.3(11) . . ?
C72A C70 C73A 96.7(14) . . ?
C72A C70 C71A 120.7(19) . . ?
C71A C70 C69 104.8(11) . . ?
N2 C13 C14 122.8(4) . . ?
N2 C13 C12 116.6(4) . . ?
C14 C13 C12 120.7(4) . . ?
N4 C34 C33 123.0(5) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C1A 122.4(5) . . ?
C1A C6 H6 118.8 . . ?
C14 C9 N1 116.7(5) . . ?
C10 C9 N1 124.8(5) . . ?
C10 C9 C14 118.5(5) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
N1 C8 H8 119.5 . . ?
N1 C8 C5 121.0(5) . . ?
C5 C8 H8 119.5 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C55 C52 H52A 109.5 . . ?
C55 C52 H52B 109.5 . . ?
C55 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C4 C5 C8 120.4(5) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C8 122.2(5) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
N2 C17 C16 124.2(6) . . ?
N2 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C66 C64 H64A 109.5 . . ?
C66 C64 H64B 109.5 . . ?
C66 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C38 C39 C42 122.0(5) . . ?
C38 C39 C40 118.7(5) . . ?
C40 C39 C42 119.2(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.2(5) . . ?
C49 C50 H50 120.4 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.9(6) . . ?
C19 C20 H20 120.1 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C58 C59 C60 112.9(5) . . ?
C61 C59 C58 109.8(5) . . ?
C61 C59 C62 108.8(6) . . ?
C61 C59 C60 109.4(6) . . ?
C62 C59 C58 105.6(5) . . ?
C62 C59 C60 110.1(7) . . ?
O1 C2 C3 115.4(5) . . ?
O1 C2 C1A 124.3(5) . . ?
C3 C2 C1A 120.3(5) . . ?
C24 C19 O3 123.2(6) . . ?
C24 C19 C20 121.3(5) . . ?
C20 C19 O3 115.5(6) . . ?
C6 C1A H1AA 120.8 . . ?
C2 C1A C6 118.5(5) . . ?
C2 C1A H1AA 120.8 . . ?
C66 C63 H63A 109.5 . . ?
C66 C63 H63B 109.5 . . ?
C66 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C72B H72A 109.5 . . ?
C70 C72B H72B 109.5 . . ?
C70 C72B H72C 109.5 . . ?
H72A C72B H72B 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C70 C73B H73A 109.5 . . ?
C70 C73B H73B 109.5 . . ?
C70 C73B H73C 109.5 . . ?
H73A C73B H73B 109.5 . . ?
H73A C73B H73C 109.5 . . ?
H73B C73B H73C 109.5 . . ?
C70 C71B H71A 109.5 . . ?
C70 C71B H71B 109.5 . . ?
C70 C71B H71C 109.5 . . ?
H71A C71B H71B 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
N7 C77 C76 179.1(14) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C75 C74 162(3) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C73A H73D 109.5 . . ?
C70 C73A H73E 109.5 . . ?
C70 C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C70 C72A H72D 109.5 . . ?
C70 C72A H72E 109.5 . . ?
C70 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C70 C71A H71D 109.5 . . ?
C70 C71A H71E 109.5 . . ?
C70 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?

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
Dy1 O4 C29 C30 -128.0(4) 2_666 . . . ?
Dy1 O4 C29 C28 50.9(6) 2_666 . . . ?
Dy1 O6 C46 C47 25.9(5) . . . . ?
Dy1 O6 C46 C45 -154.6(4) . . . . ?
Dy1 O2 C12 C11 -172.9(3) . . . . ?
Dy1 O2 C12 C13 5.2(6) . . . . ?
Dy1 O8 C58 C57 21.6(8) . . . . ?
Dy1 O8 C58 C59 -156.4(4) . . . . ?
Dy1 O7 C56 C57 8.3(8) . . . . ?
Dy1 O7 C56 C55 -170.6(3) . . . . ?
Dy1 N6 C47 C46 -18.8(5) . . . . ?
Dy1 N6 C47 C48 159.8(4) . . . . ?
Dy1 N6 C51 C50 -160.5(4) . . . . ?
Dy1 N2 C13 C14 176.0(3) . . . . ?
Dy1 N2 C13 C12 -5.8(5) . . . . ?
Dy1 N2 C17 C16 -176.9(5) . . . . ?
Dy2 O4 C29 C30 26.6(5) . . . . ?
Dy2 O4 C29 C28 -154.4(4) . . . . ?
Dy2 O6 C46 C47 -173.8(3) . . . . ?
Dy2 O6 C46 C45 5.7(8) . . . . ?
Dy2 O2 C12 C11 -24.8(7) . . . . ?
Dy2 O2 C12 C13 153.3(3) . . . . ?
Dy2 O9 C67 C66 172.4(4) . . . . ?
Dy2 O9 C67 C68 -7.3(9) . . . . ?
Dy2 O10 C69 C68 14.1(9) . . . . ?
Dy2 O10 C69 C70 -165.7(4) . . . . ?
Dy2 N4 C30 C29 -16.9(5) . . . . ?
Dy2 N4 C30 C31 162.0(4) . . . . ?
Dy2 N4 C34 C33 -160.7(4) . . . . ?
O4 C29 C30 N4 -4.5(6) . . . . ?
O4 C29 C30 C31 176.5(4) . . . . ?
O4 C29 C28 C27 -178.0(5) . . . . ?
O6 C46 C47 N6 -2.9(6) . . . . ?
O6 C46 C47 C48 178.5(4) . . . . ?
O6 C46 C45 C44 178.5(4) . . . . ?
O2 C12 C13 N2 0.9(6) . . . . ?
O2 C12 C13 C14 179.1(4) . . . . ?
O9 C67 C66 C64 -54.1(7) . . . . ?
O9 C67 C66 C65 -174.4(5) . . . . ?
O9 C67 C66 C63 65.0(7) . . . . ?
O9 C67 C68 C69 -3.4(10) . . . . ?
O10 C69 C70 C72B 83.7(11) . . . . ?
O10 C69 C70 C73B -25.9(12) . . . . ?
O10 C69 C70 C71B -157.1(10) . . . . ?
O10 C69 C70 C73A 15(2) . . . . ?
O10 C69 C70 C72A 118.9(15) . . . . ?
O10 C69 C70 C71A -110.4(16) . . . . ?
O8 C58 C59 C61 -49.6(7) . . . . ?
O8 C58 C59 C62 67.6(7) . . . . ?
O8 C58 C59 C60 -172.0(7) . . . . ?
O7 C56 C55 C54 -43.6(6) . . . . ?
O7 C56 C55 C53 -166.2(5) . . . . ?
O7 C56 C55 C52 75.1(5) . . . . ?
N6 C47 C48 C49 4.7(7) . . . . ?
N6 C47 C48 C43 -175.1(4) . . . . ?
N6 C51 C50 C49 1.8(9) . . . . ?
N5 C42 C39 C38 15.8(8) . . . . ?
N5 C42 C39 C40 -160.9(5) . . . . ?
O5 C36 C37 C38 -179.3(6) . . . . ?
N1 C8 C5 C4 -168.7(6) . . . . ?
N1 C8 C5 C6 8.9(9) . . . . ?
O1 C2 C1A C6 180.0(6) . . . . ?
C46 C47 C48 C49 -176.7(5) . . . . ?
C46 C47 C48 C43 3.5(7) . . . . ?
C47 N6 C51 C50 0.5(8) . . . . ?
C47 C46 C45 C44 -2.0(7) . . . . ?
C47 C48 C49 C50 -2.4(8) . . . . ?
C47 C48 C43 N5 180.0(4) . . . . ?
C47 C48 C43 C44 -2.8(7) . . . . ?
C51 N6 C47 C46 177.6(4) . . . . ?
C51 N6 C47 C48 -3.8(7) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C67 C68 C69 O10 0.0(10) . . . . ?
C67 C68 C69 C70 179.8(6) . . . . ?
C30 N4 C34 C33 1.0(7) . . . . ?
C30 C29 C28 C27 1.0(7) . . . . ?
C30 C31 C26 N3 178.9(4) . . . . ?
C30 C31 C26 C27 -2.1(7) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C18 O3 C19 C24 -0.1(9) . . . . ?
C18 O3 C19 C20 178.4(6) . . . . ?
C14 C15 C16 C17 -1.3(10) . . . . ?
C57 C58 C59 C61 132.3(6) . . . . ?
C57 C58 C59 C62 -110.5(6) . . . . ?
C57 C58 C59 C60 9.9(9) . . . . ?
C57 C56 C55 C54 137.5(5) . . . . ?
C57 C56 C55 C53 14.9(7) . . . . ?
C57 C56 C55 C52 -103.9(6) . . . . ?
C45 C46 C47 N6 177.5(4) . . . . ?
C45 C46 C47 C48 -1.1(7) . . . . ?
C45 C44 C43 N5 176.8(5) . . . . ?
C45 C44 C43 C48 -0.2(8) . . . . ?
C41 C36 C37 C38 0.9(10) . . . . ?
C41 C40 C39 C42 176.2(5) . . . . ?
C41 C40 C39 C38 -0.5(8) . . . . ?
C36 C41 C40 C39 0.5(9) . . . . ?
C36 C37 C38 C39 -0.9(10) . . . . ?
C58 C57 C56 O7 -11.7(8) . . . . ?
C58 C57 C56 C55 167.1(5) . . . . ?
C28 C29 C30 N4 176.5(4) . . . . ?
C28 C29 C30 C31 -2.5(7) . . . . ?
C28 C27 C26 N3 179.5(5) . . . . ?
C28 C27 C26 C31 0.6(8) . . . . ?
C66 C67 C68 C69 177.0(6) . . . . ?
C49 C48 C43 N5 0.1(7) . . . . ?
C49 C48 C43 C44 177.4(5) . . . . ?
C56 C57 C58 O8 -2.8(9) . . . . ?
C56 C57 C58 C59 175.2(5) . . . . ?
C68 C67 C66 C64 125.5(6) . . . . ?
C68 C67 C66 C65 5.3(8) . . . . ?
C68 C67 C66 C63 -115.4(6) . . . . ?
C68 C69 C70 C72B -96.1(11) . . . . ?
C68 C69 C70 C73B 154.3(11) . . . . ?
C68 C69 C70 C71B 23.1(12) . . . . ?
C68 C69 C70 C73A -165(2) . . . . ?
C68 C69 C70 C72A -60.9(16) . . . . ?
C68 C69 C70 C71A 69.7(16) . . . . ?
C15 C14 C13 N2 1.5(7) . . . . ?
C15 C14 C13 C12 -176.6(5) . . . . ?
C15 C14 C9 N1 0.0(7) . . . . ?
C15 C14 C9 C10 177.2(5) . . . . ?
C15 C16 C17 N2 0.8(10) . . . . ?
C11 C10 C9 N1 179.0(5) . . . . ?
C11 C10 C9 C14 2.0(8) . . . . ?
C11 C12 C13 N2 179.1(4) . . . . ?
C11 C12 C13 C14 -2.7(7) . . . . ?
C43 N5 C42 C39 -179.3(5) . . . . ?
C43 C48 C49 C50 177.4(5) . . . . ?
C43 C44 C45 C46 2.7(8) . . . . ?
C10 C11 C12 O2 177.1(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C42 N5 C43 C48 -133.9(5) . . . . ?
C42 N5 C43 C44 49.0(7) . . . . ?
C37 C38 C39 C42 -175.9(6) . . . . ?
C37 C38 C39 C40 0.7(9) . . . . ?
C4 C3 C2 O1 179.2(5) . . . . ?
C4 C3 C2 C1A -0.5(9) . . . . ?
C26 N3 C25 C22 -176.8(5) . . . . ?
C26 C31 C30 N4 -175.8(4) . . . . ?
C26 C31 C30 C29 3.2(7) . . . . ?
C26 C31 C32 C33 177.6(5) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C22 C21 C20 C19 -1.3(9) . . . . ?
C23 C24 C19 O3 178.1(5) . . . . ?
C23 C24 C19 C20 -0.2(9) . . . . ?
C23 C22 C25 N3 -175.1(5) . . . . ?
C23 C22 C21 C20 0.9(8) . . . . ?
C25 N3 C26 C31 -138.2(5) . . . . ?
C25 N3 C26 C27 42.8(7) . . . . ?
C25 C22 C23 C24 -179.5(5) . . . . ?
C25 C22 C21 C20 -179.8(5) . . . . ?
C32 C31 C30 N4 1.7(7) . . . . ?
C32 C31 C30 C29 -179.4(4) . . . . ?
C32 C31 C26 N3 1.6(8) . . . . ?
C32 C31 C26 C27 -179.4(5) . . . . ?
C32 C33 C34 N4 0.8(8) . . . . ?
C12 C11 C10 C9 1.4(8) . . . . ?
C13 N2 C17 C16 0.9(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C13 C14 C9 N1 177.1(4) . . . . ?
C13 C14 C9 C10 -5.7(7) . . . . ?
C34 N4 C30 C29 178.7(4) . . . . ?
C34 N4 C30 C31 -2.3(7) . . . . ?
C34 C33 C32 C31 -1.4(8) . . . . ?
C9 N1 C8 C5 -178.1(5) . . . . ?
C9 C14 C15 C16 177.5(6) . . . . ?
C9 C14 C13 N2 -175.8(4) . . . . ?
C9 C14 C13 C12 6.1(7) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C3 C4 C5 C8 178.4(6) . . . . ?
C3 C2 C1A C6 -0.3(9) . . . . ?
C8 N1 C9 C14 -143.5(5) . . . . ?
C8 N1 C9 C10 39.4(8) . . . . ?
C5 C4 C3 C2 0.3(9) . . . . ?
C5 C6 C1A C2 1.4(10) . . . . ?
C40 C41 C36 O5 179.5(6) . . . . ?
C40 C41 C36 C37 -0.7(10) . . . . ?
C17 N2 C13 C14 -2.0(7) . . . . ?
C17 N2 C13 C12 176.1(5) . . . . ?
C1 O1 C2 C3 -176.7(5) . . . . ?
C1 O1 C2 C1A 3.0(8) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C21 C22 C25 N3 5.6(8) . . . . ?
C21 C20 C19 O3 -177.5(5) . . . . ?
C21 C20 C19 C24 1.0(9) . . . . ?
C35 O5 C36 C41 -177.5(7) . . . . ?
C35 O5 C36 C37 2.6(11) . . . . ?
C19 C24 C23 C22 -0.2(9) . . . . ?
C1A C6 C5 C4 -1.5(9) . . . . ?
C1A C6 C5 C8 -179.2(6) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1544676'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H54 Ho2 N6 O11), 2.5(C2 H3 N)'
_chemical_formula_sum            'C127 H115.50 Ho4 N14.50 O22'
_chemical_formula_weight         2856.55
_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'
Ho Ho -0.2175 4.6783 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0223(6)
_cell_length_b                   19.7955(7)
_cell_length_c                   20.3368(7)
_cell_angle_alpha                76.8060(10)
_cell_angle_beta                 72.9870(10)
_cell_angle_gamma                87.5900(10)
_cell_volume                     6003.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      3.067
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7550.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2846
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91179
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20077
_reflns_number_total             29490
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.512
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1547
_refine_ls_number_reflns         29490
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+52.1315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.02
 O22-H22
 0.85 with sigma of 0.02
 N13-C124
 1.1 with sigma of 0.02
 C124-C123
 1.4 with sigma of 0.02
 N15-C128
 1 with sigma of 0.02
 C127-N15
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C124 \\sim C123 \\sim N13: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C127 \\sim C128 \\sim N15: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O12 \\sim C62: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O14) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N13) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(N15) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C128(0.5) C127(0.5) H12J(0.5) H12K(0.5) H12L(0.5) N15(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C89(H89), C17(H17), C10(H10), C71(H71), C28(H28), C59(H59), C15(H15),
 C88(H88), C76(H76), C112(H112), C16(H16), C50(H50), C33(H33), C72(H72),
 C111(H111), C11(H11A), C98(H98), C95(H95), C41(H41), C32(H32), C106(H106),
 C93(H93), C120(H120), C34(H34), C27(H27), C110(H110), C49(H49), C45(H45),
 C115(H115), C44(H44), C8(H8), C86(H86), C77(H77), C25(H25), C42(H42),
 C105(H105), C99(H99), C102(H102), C103(H103), C94(H94), C40(H40), C38(H38),
 C101(H101), C67(H67), C78(H78), C54(H54), C68(H68), C69(H69), C37(H37), C4(H4),
  C51(H51), C3(H3), C21(H21), C20(H20), C24(H24), C82(H82), C65(H65), C6(H6),
 C23(H23), C85(H85), C64(H64), C84(H84), C81(H81), C7(H7)
5.b Idealised Me refined as rotating group:
 C117(H11B,H11C,H11D), C56(H56A,H56B,H56C), C118(H11E,H11F,H11G), C96(H96A,
 H96B,H96C), C52(H52A,H52B,H52C), C122(H12A,H12B,H12C), C113(H11H,H11I,H11J),
 C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C18(H18A,H18B,H18C), C35(H35A,H35B,
 H35C), C62(H62A,H62B,H62C), C79(H79A,H79B,H79C), C1(H1A,H1B,H1C), C123(H12G,
 H12H,H12I), C125(H12D,H12E,H12F), C127(H12J,H12K,H12L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ho1 Ho 0.96094(2) 0.42007(2) 1.47725(2) 0.02815(7) Uani 1 1 d . . . . .
Ho2 Ho 1.02828(2) 0.56700(2) 1.33929(2) 0.02913(7) Uani 1 1 d . . . . .
Ho3 Ho 0.62318(2) 0.99769(2) 0.98737(2) 0.03032(7) Uani 1 1 d . . . . .
Ho4 Ho 0.49979(2) 0.89598(2) 0.90382(2) 0.03169(7) Uani 1 1 d . . . . .
O11 O 1.0657(3) 0.5108(2) 1.4391(2) 0.0279(9) Uani 1 1 d D . . . .
O15 O 0.6175(3) 0.8919(2) 0.9544(2) 0.0334(10) Uani 1 1 d . . . . .
O8 O 0.9345(3) 0.3111(2) 1.4660(2) 0.0407(11) Uani 1 1 d . . . . .
O2 O 0.9876(3) 0.3587(2) 1.5811(2) 0.0314(9) Uani 1 1 d . . . . .
O13 O 0.4201(3) 0.8846(2) 1.0228(2) 0.0371(10) Uani 1 1 d . . . . .
O22 O 0.5163(3) 1.0008(2) 0.9307(2) 0.0300(9) Uani 1 1 d D . . . .
O20 O 0.5954(3) 0.8398(2) 0.8283(2) 0.0420(11) Uani 1 1 d . . . . .
O9 O 1.0948(3) 0.6638(2) 1.2592(2) 0.0411(11) Uani 1 1 d . . . . .
O19 O 0.7031(3) 1.0436(3) 0.8712(2) 0.0460(12) Uani 1 1 d . . . . .
O18 O 0.7652(3) 0.9678(2) 0.9770(3) 0.0431(11) Uani 1 1 d . . . . .
O4 O 0.8971(3) 0.5201(2) 1.4230(2) 0.0333(10) Uani 1 1 d . . . . .
O10 O 1.1721(3) 0.5377(2) 1.2977(3) 0.0452(12) Uani 1 1 d . . . . .
O17 O 0.3643(3) 0.9543(2) 0.9183(2) 0.0402(11) Uani 1 1 d . . . . .
O21 O 0.5420(3) 0.9757(3) 0.7975(2) 0.0497(12) Uani 1 1 d . . . . .
N2 N 1.1058(3) 0.3570(3) 1.4564(3) 0.0325(11) Uani 1 1 d . . . . .
O7 O 0.8166(3) 0.3907(2) 1.5413(2) 0.0375(10) Uani 1 1 d . . . . .
O6 O 1.0135(3) 0.4460(2) 1.3507(2) 0.0357(10) Uani 1 1 d . . . . .
N4 N 0.8969(3) 0.6325(3) 1.3211(3) 0.0331(11) Uani 1 1 d . . . . .
C29 C 0.8281(4) 0.5598(3) 1.4345(3) 0.0285(12) Uani 1 1 d . . . . .
C89 C 0.6910(5) 0.7840(4) 0.9596(4) 0.0467(17) Uani 1 1 d . . . . .
H89 H 0.697184 0.785679 0.912297 0.056 Uiso 1 1 calc R . . . .
N3 N 0.6142(4) 0.6975(3) 1.4559(3) 0.0393(13) Uani 1 1 d . . . . .
N10 N 0.6189(3) 0.8919(3) 1.0864(3) 0.0351(12) Uani 1 1 d . . . . .
O16 O -0.1293(4) 0.9072(3) 0.5915(3) 0.0661(16) Uani 1 1 d . . . . .
N1 N 1.2199(4) 0.1394(3) 1.5628(3) 0.0489(15) Uani 1 1 d . . . . .
O12 O 0.5928(6) 0.4023(3) 1.4260(4) 0.106(3) Uani 1 1 d . U . . .
C90 C 0.6529(4) 0.8375(3) 0.9882(3) 0.0333(14) Uani 1 1 d . . . . .
O3 O 0.2727(5) 0.8742(4) 1.5296(4) 0.100(3) Uani 1 1 d . . . . .
N7 N 0.4870(4) 0.6457(3) 1.2045(3) 0.0477(15) Uani 1 1 d . . . . .
O5 O 1.0112(5) 0.1774(4) 0.8827(4) 0.092(2) Uani 1 1 d . . . . .
C17 C 1.1680(4) 0.3592(3) 1.3975(3) 0.0378(15) Uani 1 1 d . . . . .
H17 H 1.169631 0.396089 1.359344 0.045 Uiso 1 1 calc R . . . .
C117 C 0.7983(6) 1.0690(5) 0.7558(4) 0.072(3) Uani 1 1 d . . . . .
H11B H 0.784878 1.038374 0.729692 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.859305 1.081797 0.737922 0.107 Uiso 1 1 calc GR . . . .
H11D H 0.764294 1.109920 0.750924 0.107 Uiso 1 1 calc GR . . . .
N8 N 0.4830(4) 0.7726(3) 0.9726(3) 0.0373(12) Uani 1 1 d . . . . .
C10 C 1.0863(5) 0.1910(3) 1.6264(4) 0.0428(16) Uani 1 1 d . . . . .
H10 H 1.078741 0.153190 1.664636 0.051 Uiso 1 1 calc R . . . .
C71 C 0.4342(4) 0.7660(4) 1.1853(4) 0.0420(16) Uani 1 1 d . . . . .
H71 H 0.423575 0.765794 1.232869 0.050 Uiso 1 1 calc R . . . .
C116 C 0.7773(5) 1.0329(4) 0.8323(4) 0.0485(18) Uani 1 1 d . . . . .
C28 C 0.7590(4) 0.5480(3) 1.4948(3) 0.0346(14) Uani 1 1 d . . . . .
H28 H 0.758287 0.508767 1.530328 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7539(4) 0.6636(3) 1.3877(3) 0.0303(13) Uani 1 1 d . . . . .
C73 C 0.4327(4) 0.8294(3) 1.0697(3) 0.0350(14) Uani 1 1 d . . . . .
N9 N 0.7366(4) 0.6613(3) 1.1164(4) 0.0575(18) Uani 1 1 d . . . . .
C14 C 1.1629(4) 0.2472(3) 1.5070(3) 0.0380(15) Uani 1 1 d . . . . .
C59 C 1.2411(5) 0.6358(4) 1.2130(4) 0.059(2) Uani 1 1 d . . . . .
H59 H 1.293468 0.652722 1.179572 0.071 Uiso 1 1 calc R . . . .
C55 C 0.7790(4) 0.3327(4) 1.5740(4) 0.0411(16) Uani 1 1 d . . . . .
C74 C 0.4645(4) 0.7685(3) 1.0441(3) 0.0408(16) Uani 1 1 d . . . . .
C15 C 1.2292(5) 0.2532(4) 1.4426(4) 0.0439(17) Uani 1 1 d . . . . .
H15 H 1.270545 0.218943 1.436999 0.053 Uiso 1 1 calc R . . . .
C13 C 1.1028(4) 0.3016(3) 1.5120(3) 0.0326(14) Uani 1 1 d . . . . .
C88 C 0.7214(5) 0.7255(4) 1.0006(4) 0.0511(19) Uani 1 1 d . . . . .
H88 H 0.748569 0.690574 0.978866 0.061 Uiso 1 1 calc R . . . .
N11 N 0.1323(4) 0.9054(3) 0.7751(3) 0.0487(15) Uani 1 1 d . . . . .
N12 N 0.3975(4) 0.8534(3) 0.8473(3) 0.0419(13) Uani 1 1 d . . . . .
C76 C 0.5077(5) 0.6491(4) 1.0612(4) 0.0474(17) Uani 1 1 d . . . . .
H76 H 0.516818 0.607631 1.090269 0.057 Uiso 1 1 calc R . . . .
C112 C 0.4096(6) 0.8032(4) 0.8121(4) 0.057(2) Uani 1 1 d . . . . .
H112 H 0.460504 0.778303 0.809757 0.068 Uiso 1 1 calc R . . . .
C30 C 0.8251(4) 0.6196(3) 1.3802(3) 0.0303(13) Uani 1 1 d . . . . .
C9 C 1.1549(5) 0.1915(3) 1.5673(4) 0.0397(16) Uani 1 1 d . . . . .
C60 C 1.1716(5) 0.6802(4) 1.2203(4) 0.0494(18) Uani 1 1 d . . . . .
C70 C 0.4670(4) 0.7078(4) 1.1625(3) 0.0410(16) Uani 1 1 d . . . . .
C92 C 0.6774(4) 0.7760(4) 1.1015(4) 0.0410(16) Uani 1 1 d . . . . .
C16 C 1.2325(5) 0.3089(4) 1.3886(4) 0.0474(18) Uani 1 1 d . . . . .
H16 H 1.276894 0.313778 1.346339 0.057 Uiso 1 1 calc R . . . .
C50 C 1.0342(7) 0.5584(5) 1.1038(4) 0.077(3) Uani 1 1 d . . . . .
H50 H 1.037143 0.591427 1.062472 0.092 Uiso 1 1 calc R . . . .
C75 C 0.4792(4) 0.7075(3) 1.0906(4) 0.0390(15) Uani 1 1 d . . . . .
N6 N 1.0244(4) 0.5372(3) 1.2269(3) 0.0430(14) Uani 1 1 d . . . . .
C12 C 1.0355(4) 0.3012(3) 1.5777(3) 0.0332(14) Uani 1 1 d . . . . .
C53 C 0.8867(5) 0.2615(4) 1.5083(4) 0.0493(18) Uani 1 1 d . . . . .
C33 C 0.8237(4) 0.7307(3) 1.2714(3) 0.0395(15) Uani 1 1 d . . . . .
H33 H 0.823779 0.766552 1.232790 0.047 Uiso 1 1 calc R . . . .
C72 C 0.4161(4) 0.8255(3) 1.1407(3) 0.0382(15) Uani 1 1 d . . . . .
H72 H 0.392321 0.863239 1.159225 0.046 Uiso 1 1 calc R . . . .
C111 C 0.3533(6) 0.7844(4) 0.7786(4) 0.058(2) Uani 1 1 d . . . . .
H111 H 0.365881 0.747561 0.756247 0.070 Uiso 1 1 calc R . . . .
C11 C 1.0268(5) 0.2449(3) 1.6318(3) 0.0394(15) Uani 1 1 d . . . . .
H11A H 0.980981 0.241936 1.672926 0.047 Uiso 1 1 calc R . . . .
C114 C 0.8295(5) 0.9603(4) 0.9266(5) 0.054(2) Uani 1 1 d . . . . .
C91 C 0.6504(4) 0.8349(3) 1.0599(3) 0.0369(15) Uani 1 1 d . . . . .
C98 C -0.0412(5) 0.9887(4) 0.6178(4) 0.0502(18) Uani 1 1 d . . . . .
H98 H -0.056490 1.026174 0.586923 0.060 Uiso 1 1 calc R . . . .
C48 C 1.0293(5) 0.4413(4) 1.1679(4) 0.0504(19) Uani 1 1 d . . . . .
C56 C 0.6943(5) 0.3343(5) 1.6310(4) 0.060(2) Uani 1 1 d . . . . .
H56A H 0.705342 0.325819 1.676054 0.091 Uiso 1 1 calc GR . . . .
H56B H 0.654622 0.299146 1.631266 0.091 Uiso 1 1 calc GR . . . .
H56C H 0.668918 0.379041 1.621914 0.091 Uiso 1 1 calc GR . . . .
C95 C 0.6113(5) 0.8895(4) 1.1532(4) 0.0439(16) Uani 1 1 d . . . . .
H95 H 0.589550 0.927865 1.171261 0.053 Uiso 1 1 calc R . . . .
C41 C 1.0593(6) 0.2579(4) 0.9330(4) 0.057(2) Uani 1 1 d . . . . .
H41 H 1.102056 0.272828 0.890189 0.069 Uiso 1 1 calc R . . . .
C109 C 0.2630(4) 0.8770(4) 0.8131(4) 0.0431(16) Uani 1 1 d . . . . .
C119 C 0.6519(5) 0.8589(4) 0.7692(4) 0.0493(18) Uani 1 1 d . . . . .
C32 C 0.7543(4) 0.7196(3) 1.3302(3) 0.0359(14) Uani 1 1 d . . . . .
H32 H 0.706964 0.748789 1.332691 0.043 Uiso 1 1 calc R . . . .
C106 C 0.2332(5) 0.9842(4) 0.8866(4) 0.0486(18) Uani 1 1 d . . . . .
H106 H 0.221498 1.018900 0.911825 0.058 Uiso 1 1 calc R . . . .
C26 C 0.6845(4) 0.6510(3) 1.4525(3) 0.0347(14) Uani 1 1 d . . . . .
N5 N 1.0360(5) 0.3452(3) 1.1096(3) 0.0559(17) Uani 1 1 d . . . . .
C93 C 0.6685(5) 0.7761(4) 1.1721(4) 0.0474(18) Uani 1 1 d . . . . .
H93 H 0.685907 0.738161 1.201087 0.057 Uiso 1 1 calc R . . . .
C120 C 0.6607(5) 0.9250(4) 0.7278(4) 0.058(2) Uani 1 1 d . . . . .
H120 H 0.707791 0.934495 0.687069 0.070 Uiso 1 1 calc R . . . .
C2 C 1.4336(7) -0.0312(5) 1.6430(6) 0.075(3) Uani 1 1 d . . . . .
C34 C 0.8956(4) 0.6874(3) 1.2697(4) 0.0388(15) Uani 1 1 d . . . . .
H34 H 0.944752 0.697632 1.230712 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6889(4) 0.5939(3) 1.5043(3) 0.0374(15) Uani 1 1 d . . . . .
H27 H 0.644468 0.585210 1.546746 0.045 Uiso 1 1 calc R . . . .
C87 C 0.7123(5) 0.7190(4) 1.0704(4) 0.0467(17) Uani 1 1 d . . . . .
C43 C 1.0293(6) 0.3686(4) 1.1727(4) 0.054(2) Uani 1 1 d . . . . .
C121 C 0.6048(6) 0.9790(4) 0.7418(4) 0.059(2) Uani 1 1 d . . . . .
C110 C 0.2797(5) 0.8206(4) 0.7791(4) 0.0531(19) Uani 1 1 d . . . . .
H110 H 0.240504 0.808627 0.757431 0.064 Uiso 1 1 calc R . . . .
C58 C 1.2388(5) 0.5679(4) 1.2518(4) 0.0498(19) Uani 1 1 d . . . . .
C100 C 0.0374(4) 0.9439(4) 0.7024(4) 0.0398(15) Uani 1 1 d . . . . .
C49 C 1.0334(6) 0.4904(4) 1.1049(4) 0.060(2) Uani 1 1 d . . . . .
H49 H 1.035482 0.475772 1.064093 0.072 Uiso 1 1 calc R . . . .
C45 C 1.0253(5) 0.3497(4) 1.2967(4) 0.0509(19) Uani 1 1 d . . . . .
H45 H 1.025910 0.318238 1.338149 0.061 Uiso 1 1 calc R . . . .
C115 C 0.8387(5) 0.9899(5) 0.8558(4) 0.062(2) Uani 1 1 d . . . . .
H115 H 0.888643 0.980506 0.822316 0.074 Uiso 1 1 calc R . . . .
C44 C 1.0284(6) 0.3254(4) 1.2363(4) 0.062(2) Uani 1 1 d . . . . .
H44 H 1.029835 0.277734 1.239492 0.075 Uiso 1 1 calc R . . . .
C8 C 1.2439(5) 0.1156(4) 1.6174(4) 0.0508(19) Uani 1 1 d . . . . .
H8 H 1.217797 0.133530 1.656832 0.061 Uiso 1 1 calc R . . . .
O1 O 1.4995(6) -0.0771(5) 1.6554(5) 0.121(3) Uani 1 1 d . . . . .
C118 C 0.7117(6) 0.8024(5) 0.7441(5) 0.081(3) Uani 1 1 d . . . . .
H11E H 0.747506 0.787468 0.774872 0.121 Uiso 1 1 calc GR . . . .
H11F H 0.748190 0.820435 0.696915 0.121 Uiso 1 1 calc GR . . . .
H11G H 0.677112 0.763797 0.744496 0.121 Uiso 1 1 calc GR . . . .
C107 C 0.3069(4) 0.9441(4) 0.8861(3) 0.0397(15) Uani 1 1 d . . . . .
C46 C 1.0213(4) 0.4191(3) 1.2952(3) 0.0350(14) Uani 1 1 d . . . . .
C86 C 0.7398(6) 0.6018(4) 1.1048(6) 0.073(3) Uani 1 1 d . . . . .
H86 H 0.727647 0.595531 1.064609 0.087 Uiso 1 1 calc R . . . .
C19 C 0.3430(6) 0.8316(5) 1.5302(5) 0.071(3) Uani 1 1 d . . . . .
C108 C 0.3214(4) 0.8899(4) 0.8485(4) 0.0421(16) Uani 1 1 d . . . . .
C77 C 0.5218(5) 0.6527(4) 0.9918(4) 0.0531(19) Uani 1 1 d . . . . .
H77 H 0.538379 0.613892 0.973018 0.064 Uiso 1 1 calc R . . . .
C25 C 0.5667(4) 0.7063(3) 1.5143(4) 0.0427(16) Uani 1 1 d . . . . .
H25 H 0.580262 0.684107 1.555243 0.051 Uiso 1 1 calc R . . . .
C42 C 0.9865(6) 0.2950(4) 1.1143(4) 0.0530(19) Uani 1 1 d . . . . .
H42 H 0.946237 0.276093 1.157418 0.064 Uiso 1 1 calc R . . . .
C105 C 0.1766(5) 0.9722(4) 0.8490(4) 0.0527(19) Uani 1 1 d . . . . .
H105 H 0.128675 1.000380 0.848827 0.063 Uiso 1 1 calc R . . . .
C99 C 0.0149(5) 0.9987(4) 0.6559(4) 0.0482(18) Uani 1 1 d . . . . .
H99 H 0.037525 1.042902 0.649917 0.058 Uiso 1 1 calc R . . . .
C47 C 1.0250(4) 0.4655(4) 1.2284(4) 0.0409(16) Uani 1 1 d . . . . .
C102 C -0.0525(5) 0.8684(4) 0.6736(5) 0.062(2) Uani 1 1 d . . . . .
H102 H -0.075177 0.824100 0.679756 0.074 Uiso 1 1 calc R . . . .
C104 C 0.1895(5) 0.9205(4) 0.8123(4) 0.0458(17) Uani 1 1 d . . . . .
C97 C -0.0738(4) 0.9233(4) 0.6260(4) 0.0442(17) Uani 1 1 d . . . . .
C103 C 0.0989(5) 0.9553(4) 0.7399(4) 0.0448(17) Uani 1 1 d . . . . .
H103 H 0.114345 1.000606 0.737995 0.054 Uiso 1 1 calc R . . . .
C94 C 0.6342(5) 0.8321(4) 1.1982(4) 0.053(2) Uani 1 1 d . . . . .
H94 H 0.626092 0.832143 1.245336 0.064 Uiso 1 1 calc R . . . .
C40 C 1.0546(5) 0.2878(4) 0.9886(4) 0.0491(18) Uani 1 1 d . . . . .
H40 H 1.094342 0.323053 0.982887 0.059 Uiso 1 1 calc R . . . .
C38 C 0.9328(6) 0.2141(4) 1.0595(5) 0.064(2) Uani 1 1 d . . . . .
H38 H 0.889845 0.199145 1.102145 0.077 Uiso 1 1 calc R . . . .
C5 C 1.3083(6) 0.0628(4) 1.6241(5) 0.061(2) Uani 1 1 d . . . . .
C101 C 0.0017(5) 0.8789(4) 0.7116(5) 0.056(2) Uani 1 1 d . . . . .
H101 H 0.014712 0.841771 0.744046 0.068 Uiso 1 1 calc R . . . .
C39 C 0.9914(5) 0.2662(4) 1.0533(4) 0.0471(17) Uani 1 1 d . . . . .
C67 C 0.5239(6) 0.5191(4) 1.2912(4) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.503298 0.515585 1.253829 0.071 Uiso 1 1 calc R . . . .
C78 C 0.5109(5) 0.7169(4) 0.9486(4) 0.0469(18) Uani 1 1 d . . . . .
H78 H 0.524051 0.720087 0.900295 0.056 Uiso 1 1 calc R . . . .
C66 C 0.5340(5) 0.5842(4) 1.3028(4) 0.0505(19) Uani 1 1 d . . . . .
C54 C 0.8119(5) 0.2696(4) 1.5607(4) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.781203 0.229521 1.589303 0.068 Uiso 1 1 calc R . . . .
C68 C 0.5436(6) 0.4597(4) 1.3333(5) 0.064(2) Uani 1 1 d . . . . .
H68 H 0.535708 0.416594 1.324730 0.077 Uiso 1 1 calc R . . . .
C69 C 0.5137(5) 0.6471(4) 1.2577(4) 0.0523(19) Uani 1 1 d . . . . .
H69 H 0.520291 0.689730 1.267897 0.063 Uiso 1 1 calc R . . . .
C83 C 0.7624(6) 0.5413(5) 1.1533(6) 0.073(3) Uani 1 1 d . U . . .
C37 C 0.9366(6) 0.1833(4) 1.0036(5) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.896633 0.148225 1.008945 0.079 Uiso 1 1 calc R . . . .
C36 C 0.9997(6) 0.2052(5) 0.9408(4) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.4898(5) 0.7507(4) 1.5199(4) 0.0463(17) Uani 1 1 d . . . . .
C4 C 1.3354(7) 0.0481(6) 1.6845(6) 0.087(3) Uani 1 1 d . . . . .
H4 H 1.309215 0.070878 1.720327 0.104 Uiso 1 1 calc R . . . .
C96 C -0.1532(6) 0.9610(5) 0.5421(4) 0.076(3) Uani 1 1 d . . . . .
H96A H -0.101856 0.980913 0.505499 0.114 Uiso 1 1 calc GR . . . .
H96B H -0.182462 0.996154 0.565407 0.114 Uiso 1 1 calc GR . . . .
H96C H -0.191691 0.942518 0.521755 0.114 Uiso 1 1 calc GR . . . .
C51 C 1.0307(6) 0.5784(5) 1.1653(4) 0.068(3) Uani 1 1 d . . . . .
H51 H 1.032987 0.625883 1.162621 0.082 Uiso 1 1 calc R . . . .
C3 C 1.3986(7) 0.0020(7) 1.6938(6) 0.104(4) Uani 1 1 d . . . . .
H3 H 1.416535 -0.005907 1.734399 0.124 Uiso 1 1 calc R . . . .
C52 C 0.9165(7) 0.1885(4) 1.5009(6) 0.080(3) Uani 1 1 d . . . . .
H52A H 0.930824 0.186215 1.452197 0.121 Uiso 1 1 calc GR . . . .
H52B H 0.870297 0.155414 1.528505 0.121 Uiso 1 1 calc GR . . . .
H52C H 0.966985 0.178041 1.517293 0.121 Uiso 1 1 calc GR . . . .
C63 C 0.5747(7) 0.4644(5) 1.3880(5) 0.073(3) Uani 1 1 d . U . . .
C21 C 0.4322(7) 0.7523(6) 1.5828(5) 0.086(3) Uani 1 1 d . U . . .
H21 H 0.442726 0.725450 1.623417 0.104 Uiso 1 1 calc R . . . .
C122 C 0.6166(7) 1.0479(5) 0.6883(5) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.567444 1.054890 0.669720 0.131 Uiso 1 1 calc GR . . . .
H12B H 0.669030 1.047422 0.650455 0.131 Uiso 1 1 calc GR . . . .
H12C H 0.620734 1.084805 0.710682 0.131 Uiso 1 1 calc GR . . . .
C113 C 0.9009(6) 0.9141(6) 0.9462(6) 0.092(3) Uani 1 1 d . . . . .
H11H H 0.919001 0.929917 0.981307 0.137 Uiso 1 1 calc GR . . . .
H11I H 0.949928 0.916289 0.904981 0.137 Uiso 1 1 calc GR . . . .
H11J H 0.878987 0.867132 0.964627 0.137 Uiso 1 1 calc GR . . . .
C57 C 1.3205(6) 0.5262(5) 1.2413(6) 0.087(3) Uani 1 1 d . . . . .
H57A H 1.335010 0.512697 1.284948 0.130 Uiso 1 1 calc GR . . . .
H57B H 1.367670 0.553794 1.206073 0.130 Uiso 1 1 calc GR . . . .
H57C H 1.310997 0.485430 1.226029 0.130 Uiso 1 1 calc GR . . . .
C61 C 1.1849(6) 0.7561(5) 1.1808(6) 0.098(4) Uani 1 1 d . . . . .
H61A H 1.148168 0.766146 1.150239 0.146 Uiso 1 1 calc GR . . . .
H61B H 1.244911 0.764629 1.153226 0.146 Uiso 1 1 calc GR . . . .
H61C H 1.170127 0.785281 1.214108 0.146 Uiso 1 1 calc GR . . . .
C20 C 0.3579(7) 0.7919(6) 1.5900(5) 0.091(3) Uani 1 1 d . U . . .
H20 H 0.319243 0.791536 1.634267 0.110 Uiso 1 1 calc R . . . .
C24 C 0.3973(7) 0.8271(6) 1.4671(5) 0.096(3) Uani 1 1 d . U . . .
H24 H 0.384436 0.850735 1.426278 0.115 Uiso 1 1 calc R . . . .
C82 C 0.7738(7) 0.5444(6) 1.2158(6) 0.093(3) Uani 1 1 d . U . . .
H82 H 0.771143 0.587354 1.227356 0.112 Uiso 1 1 calc R . . . .
C65 C 0.5652(8) 0.5873(5) 1.3572(6) 0.094(3) Uani 1 1 d . U . . .
H65 H 0.573459 0.630445 1.365603 0.112 Uiso 1 1 calc R . . . .
C6 C 1.3433(9) 0.0290(6) 1.5733(7) 0.120(5) Uani 1 1 d . . . . .
H6 H 1.325297 0.037496 1.532739 0.144 Uiso 1 1 calc R . . . .
C18 C 0.2140(8) 0.8783(7) 1.5947(6) 0.122(5) Uani 1 1 d . U . . .
H18A H 0.169331 0.910467 1.587157 0.182 Uiso 1 1 calc GR . . . .
H18B H 0.244530 0.893989 1.622899 0.182 Uiso 1 1 calc GR . . . .
H18C H 0.187747 0.833334 1.618825 0.182 Uiso 1 1 calc GR . . . .
C35 C 0.9642(9) 0.1156(5) 0.8906(7) 0.115(5) Uani 1 1 d . . . . .
H35A H 0.980505 0.101061 0.846743 0.172 Uiso 1 1 calc GR . . . .
H35B H 0.902708 0.123934 0.903976 0.172 Uiso 1 1 calc GR . . . .
H35C H 0.977449 0.079847 0.926560 0.172 Uiso 1 1 calc GR . . . .
C23 C 0.4711(6) 0.7885(5) 1.4612(5) 0.083(3) Uani 1 1 d . U . . .
H23 H 0.508728 0.788005 1.416716 0.100 Uiso 1 1 calc R . . . .
C85 C 0.7863(8) 0.4157(6) 1.1872(8) 0.107(4) Uani 1 1 d . U . . .
H85 H 0.793468 0.371721 1.177537 0.129 Uiso 1 1 calc R . . . .
O14 O 0.8059(7) 0.3561(6) 1.2848(7) 0.169(4) Uani 1 1 d . U . . .
C64 C 0.5853(9) 0.5272(6) 1.4011(6) 0.109(4) Uani 1 1 d . U . . .
H64 H 0.605627 0.530405 1.438764 0.131 Uiso 1 1 calc R . . . .
C84 C 0.7691(8) 0.4774(7) 1.1346(8) 0.115(4) Uani 1 1 d . U . . .
H84 H 0.763259 0.473101 1.091556 0.138 Uiso 1 1 calc R . . . .
C80 C 0.7908(8) 0.4264(8) 1.2470(8) 0.111(4) Uani 1 1 d . U . . .
C81 C 0.7894(8) 0.4864(7) 1.2636(7) 0.113(4) Uani 1 1 d . U . . .
H81 H 0.798394 0.490282 1.305742 0.136 Uiso 1 1 calc R . . . .
C7 C 1.4101(9) -0.0212(7) 1.5821(8) 0.132(6) Uani 1 1 d . . . . .
H7 H 1.435928 -0.045566 1.547651 0.158 Uiso 1 1 calc R . . . .
C62 C 0.6248(10) 0.4038(8) 1.4844(8) 0.143(5) Uani 1 1 d . U . . .
H62A H 0.679723 0.428867 1.467656 0.214 Uiso 1 1 calc GR . . . .
H62B H 0.632516 0.357149 1.508126 0.214 Uiso 1 1 calc GR . . . .
H62C H 0.583535 0.426270 1.516756 0.214 Uiso 1 1 calc GR . . . .
C79 C 0.8032(11) 0.3569(10) 1.3523(10) 0.193(8) Uani 1 1 d . U . . .
H79A H 0.849512 0.386567 1.351457 0.290 Uiso 1 1 calc GR . . . .
H79B H 0.810082 0.310671 1.377388 0.290 Uiso 1 1 calc GR . . . .
H79C H 0.748039 0.374013 1.375408 0.290 Uiso 1 1 calc GR . . . .
C1 C 1.5420(12) -0.1129(9) 1.6069(10) 0.189(8) Uani 1 1 d . U . . .
H1A H 1.587002 -0.083726 1.570973 0.284 Uiso 1 1 calc GR . . . .
H1B H 1.501454 -0.127480 1.585881 0.284 Uiso 1 1 calc GR . . . .
H1C H 1.567598 -0.152876 1.629343 0.284 Uiso 1 1 calc GR . . . .
H11 H 1.1187(18) 0.502(4) 1.430(4) 0.07(3) Uiso 1 1 d D . . . .
H22 H 0.528(4) 1.030(3) 0.892(2) 0.04(2) Uiso 1 1 d D . . . .
C126 C 0.4941(10) 0.3800(10) 1.1980(11) 0.120(6) Uani 1 1 d . . . . .
N13 N 0.3336(9) 0.4990(6) 1.0529(7) 0.146(5) Uani 1 1 d D U . . .
N14 N 0.4539(10) 0.3410(8) 1.2419(11) 0.184(8) Uani 1 1 d . . . . .
C123 C 0.2676(9) 0.3865(7) 1.1518(7) 0.136(5) Uani 1 1 d D U . . .
H12G H 0.220808 0.390613 1.192685 0.204 Uiso 1 1 calc GR . . . .
H12H H 0.320692 0.377112 1.164607 0.204 Uiso 1 1 calc GR . . . .
H12I H 0.254161 0.349192 1.133228 0.204 Uiso 1 1 calc GR . . . .
C125 C 0.5446(13) 0.4328(10) 1.1411(10) 0.176(8) Uani 1 1 d . . . . .
H12D H 0.586415 0.411468 1.108056 0.265 Uiso 1 1 calc GR . . . .
H12E H 0.574708 0.461582 1.159509 0.265 Uiso 1 1 calc GR . . . .
H12F H 0.506646 0.460695 1.117823 0.265 Uiso 1 1 calc GR . . . .
C124 C 0.2789(13) 0.4547(10) 1.0953(10) 0.186(6) Uani 1 1 d D U . . .
C128 C 0.265(2) 0.6782(16) 0.9826(14) 0.109(7) Uani 0.5 1 d D U P . .
C127 C 0.2635(15) 0.7221(14) 1.0129(13) 0.108(7) Uani 0.5 1 d D U P . .
H12J H 0.285689 0.764824 0.979623 0.161 Uiso 0.5 1 calc GR . P . .
H12K H 0.298974 0.709708 1.044357 0.161 Uiso 0.5 1 calc GR . P . .
H12L H 0.204463 0.727888 1.039510 0.161 Uiso 0.5 1 calc GR . P . .
N15 N 0.2741(18) 0.6606(12) 0.9377(14) 0.146(8) Uani 0.5 1 d D U P . .


_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
Ho1 Ho1 3.8451(6) 2_768 ?
Ho1 Ho2 3.5017(4) . ?
Ho1 Ho2 3.8514(4) 2_768 ?
Ho1 O11 2.346(4) . ?
Ho1 O11 2.353(4) 2_768 ?
Ho1 O8 2.291(4) . ?
Ho1 O2 2.331(4) . ?
Ho1 O4 2.382(4) . ?
Ho1 N2 2.559(5) . ?
Ho1 O7 2.321(4) . ?
Ho1 O6 2.400(4) . ?
Ho2 O11 2.311(4) . ?
Ho2 O2 2.381(4) 2_768 ?
Ho2 O9 2.278(4) . ?
Ho2 O4 2.351(4) . ?
Ho2 O10 2.310(4) . ?
Ho2 O6 2.368(4) . ?
Ho2 N4 2.501(5) . ?
Ho2 N6 2.506(6) . ?
Ho3 Ho3 3.8286(6) 2_677 ?
Ho3 Ho4 3.8357(4) . ?
Ho3 Ho4 3.5262(4) 2_677 ?
Ho3 O15 2.352(4) . ?
Ho3 O13 2.382(4) 2_677 ?
Ho3 O22 2.368(4) 2_677 ?
Ho3 O22 2.319(4) . ?
Ho3 O19 2.323(4) . ?
Ho3 O18 2.288(4) . ?
Ho3 O17 2.387(4) 2_677 ?
Ho3 N10 2.540(5) . ?
Ho4 O15 2.389(4) . ?
Ho4 O13 2.347(4) . ?
Ho4 O22 2.307(4) . ?
Ho4 O20 2.281(4) . ?
Ho4 O17 2.387(4) . ?
Ho4 O21 2.302(5) . ?
Ho4 N8 2.504(5) . ?
Ho4 N12 2.526(6) . ?
O11 H11 0.83(2) . ?
O15 C90 1.340(7) . ?
O8 C53 1.258(8) . ?
O2 C12 1.348(7) . ?
O13 C73 1.329(7) . ?
O22 H22 0.84(2) . ?
O20 C119 1.261(8) . ?
O9 C60 1.263(8) . ?
O19 C116 1.260(8) . ?
O18 C114 1.254(9) . ?
O4 C29 1.324(7) . ?
O10 C58 1.259(8) . ?
O17 C107 1.320(8) . ?
O21 C121 1.266(9) . ?
N2 C17 1.308(8) . ?
N2 C13 1.375(7) . ?
O7 C55 1.264(8) . ?
O6 C46 1.328(7) . ?
N4 C30 1.381(8) . ?
N4 C34 1.329(8) . ?
C29 C28 1.371(8) . ?
C29 C30 1.433(8) . ?
C89 H89 0.9300 . ?
C89 C90 1.361(9) . ?
C89 C88 1.421(9) . ?
N3 C26 1.419(8) . ?
N3 C25 1.255(8) . ?
N10 C91 1.374(8) . ?
N10 C95 1.318(8) . ?
O16 C97 1.369(8) . ?
O16 C96 1.412(10) . ?
N1 C9 1.434(8) . ?
N1 C8 1.264(9) . ?
O12 C63 1.362(10) . ?
O12 C62 1.432(15) . ?
C90 C91 1.435(9) . ?
O3 C19 1.380(9) . ?
O3 C18 1.400(12) . ?
N7 C70 1.410(8) . ?
N7 C69 1.282(9) . ?
O5 C36 1.378(9) . ?
O5 C35 1.416(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.407(9) . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C117 H11D 0.9600 . ?
C117 C116 1.499(10) . ?
N8 C74 1.381(8) . ?
N8 C78 1.316(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(10) . ?
C10 C11 1.401(9) . ?
C71 H71 0.9300 . ?
C71 C70 1.368(10) . ?
C71 C72 1.390(9) . ?
C116 C115 1.393(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.411(8) . ?
C31 C30 1.400(8) . ?
C31 C32 1.415(8) . ?
C31 C26 1.431(8) . ?
C73 C74 1.435(9) . ?
C73 C72 1.375(9) . ?
N9 C87 1.420(9) . ?
N9 C86 1.248(10) . ?
C14 C15 1.409(9) . ?
C14 C13 1.415(8) . ?
C14 C9 1.428(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(10) . ?
C59 C58 1.391(11) . ?
C55 C56 1.510(10) . ?
C55 C54 1.388(10) . ?
C74 C75 1.412(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(10) . ?
C13 C12 1.450(9) . ?
C88 H88 0.9300 . ?
C88 C87 1.361(10) . ?
N11 C104 1.425(9) . ?
N11 C103 1.276(9) . ?
N12 C112 1.329(9) . ?
N12 C108 1.388(8) . ?
C76 H76 0.9300 . ?
C76 C75 1.419(10) . ?
C76 C77 1.347(10) . ?
C112 H112 0.9300 . ?
C112 C111 1.385(11) . ?
C60 C61 1.524(11) . ?
C70 C75 1.419(9) . ?
C92 C91 1.410(8) . ?
C92 C93 1.401(10) . ?
C92 C87 1.432(10) . ?
C16 H16 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.343(11) . ?
C50 C51 1.380(11) . ?
N6 C47 1.413(9) . ?
N6 C51 1.309(9) . ?
C12 C11 1.356(8) . ?
C53 C54 1.382(11) . ?
C53 C52 1.529(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.356(9) . ?
C33 C34 1.404(9) . ?
C72 H72 0.9300 . ?
C111 H111 0.9300 . ?
C111 C110 1.353(10) . ?
C11 H11A 0.9300 . ?
C114 C115 1.392(11) . ?
C114 C113 1.522(11) . ?
C98 H98 0.9300 . ?
C98 C99 1.394(10) . ?
C98 C97 1.373(10) . ?
C48 C43 1.421(10) . ?
C48 C49 1.406(10) . ?
C48 C47 1.402(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C95 H95 0.9300 . ?
C95 C94 1.395(10) . ?
C41 H41 0.9300 . ?
C41 C40 1.373(10) . ?
C41 C36 1.394(12) . ?
C109 C110 1.420(10) . ?
C109 C108 1.400(9) . ?
C109 C104 1.432(9) . ?
C119 C120 1.374(11) . ?
C119 C118 1.520(11) . ?
C32 H32 0.9300 . ?
C106 H106 0.9300 . ?
C106 C107 1.394(9) . ?
C106 C105 1.403(10) . ?
C26 C27 1.374(9) . ?
N5 C43 1.435(10) . ?
N5 C42 1.268(10) . ?
C93 H93 0.9300 . ?
C93 C94 1.364(11) . ?
C120 H120 0.9300 . ?
C120 C121 1.392(11) . ?
C2 O1 1.404(11) . ?
C2 C3 1.326(15) . ?
C2 C7 1.366(16) . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C43 C44 1.374(10) . ?
C121 C122 1.517(11) . ?
C110 H110 0.9300 . ?
C58 C57 1.506(10) . ?
C100 C99 1.377(10) . ?
C100 C103 1.464(9) . ?
C100 C101 1.380(10) . ?
C49 H49 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.406(10) . ?
C45 C46 1.365(9) . ?
C115 H115 0.9300 . ?
C44 H44 0.9300 . ?
C8 H8 0.9300 . ?
C8 C5 1.450(10) . ?
O1 C1 1.351(15) . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C118 H11G 0.9600 . ?
C107 C108 1.428(9) . ?
C46 C47 1.442(9) . ?
C86 H86 0.9300 . ?
C86 C83 1.473(12) . ?
C19 C20 1.367(12) . ?
C19 C24 1.344(12) . ?
C77 H77 0.9300 . ?
C77 C78 1.406(10) . ?
C25 H25 0.9300 . ?
C25 C22 1.475(9) . ?
C42 H42 0.9300 . ?
C42 C39 1.460(10) . ?
C105 H105 0.9300 . ?
C105 C104 1.373(10) . ?
C99 H99 0.9300 . ?
C102 H102 0.9300 . ?
C102 C97 1.384(10) . ?
C102 C101 1.372(11) . ?
C103 H103 0.9300 . ?
C94 H94 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.392(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(11) . ?
C38 C37 1.392(12) . ?
C5 C4 1.386(12) . ?
C5 C6 1.332(14) . ?
C101 H101 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.386(11) . ?
C67 C68 1.372(10) . ?
C78 H78 0.9300 . ?
C66 C69 1.454(10) . ?
C66 C65 1.354(11) . ?
C54 H54 0.9300 . ?
C68 H68 0.9300 . ?
C68 C63 1.369(11) . ?
C69 H69 0.9300 . ?
C83 C82 1.351(14) . ?
C83 C84 1.393(15) . ?
C37 H37 0.9300 . ?
C37 C36 1.368(12) . ?
C22 C21 1.347(11) . ?
C22 C23 1.363(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.359(13) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C51 H51 0.9300 . ?
C3 H3 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C63 C64 1.358(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(12) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C113 H11J 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.371(12) . ?
C82 H82 0.9300 . ?
C82 C81 1.390(14) . ?
C65 H65 0.9300 . ?
C65 C64 1.404(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.450(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23 0.9300 . ?
C85 H85 0.9300 . ?
C85 C84 1.505(16) . ?
C85 C80 1.303(17) . ?
O14 C80 1.476(16) . ?
O14 C79 1.36(2) . ?
C64 H64 0.9300 . ?
C84 H84 0.9300 . ?
C80 C81 1.305(18) . ?
C81 H81 0.9300 . ?
C7 H7 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C126 N14 1.09(2) . ?
C126 C125 1.43(2) . ?
N13 C124 1.248(14) . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C123 C124 1.538(15) . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C128 C127 1.17(3) . ?
C128 N15 1.019(17) . ?
C127 H12J 0.9600 . ?
C127 H12K 0.9600 . ?
C127 H12L 0.9600 . ?

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
Ho1 Ho1 Ho2 54.128(8) 2_768 2_768 ?
Ho2 Ho1 Ho1 63.028(9) . 2_768 ?
Ho2 Ho1 Ho2 117.156(9) . 2_768 ?
O11 Ho1 Ho1 35.02(10) 2_768 2_768 ?
O11 Ho1 Ho1 35.15(10) . 2_768 ?
O11 Ho1 Ho2 33.99(10) 2_768 2_768 ?
O11 Ho1 Ho2 40.87(10) . . ?
O11 Ho1 Ho2 82.60(10) . 2_768 ?
O11 Ho1 Ho2 90.73(10) 2_768 . ?
O11 Ho1 O11 70.17(16) . 2_768 ?
O11 Ho1 O4 77.35(14) 2_768 . ?
O11 Ho1 O4 72.89(14) . . ?
O11 Ho1 N2 76.68(15) . . ?
O11 Ho1 N2 116.37(15) 2_768 . ?
O11 Ho1 O6 71.01(14) . . ?
O11 Ho1 O6 133.10(14) 2_768 . ?
O8 Ho1 Ho1 166.38(12) . 2_768 ?
O8 Ho1 Ho2 115.71(12) . 2_768 ?
O8 Ho1 Ho2 126.16(12) . . ?
O8 Ho1 O11 143.53(15) . . ?
O8 Ho1 O11 141.85(15) . 2_768 ?
O8 Ho1 O2 82.75(15) . . ?
O8 Ho1 O4 121.89(16) . . ?
O8 Ho1 N2 72.20(16) . . ?
O8 Ho1 O7 73.17(16) . . ?
O8 Ho1 O6 84.33(15) . . ?
O2 Ho1 Ho1 84.92(10) . 2_768 ?
O2 Ho1 Ho2 35.61(10) . 2_768 ?
O2 Ho1 Ho2 142.85(10) . . ?
O2 Ho1 O11 69.41(13) . 2_768 ?
O2 Ho1 O11 101.99(14) . . ?
O2 Ho1 O4 145.85(14) . . ?
O2 Ho1 N2 66.58(15) . . ?
O2 Ho1 O6 144.82(14) . . ?
O4 Ho1 Ho1 71.73(11) . 2_768 ?
O4 Ho1 Ho2 111.30(10) . 2_768 ?
O4 Ho1 Ho2 41.95(10) . . ?
O4 Ho1 N2 139.43(15) . . ?
O4 Ho1 O6 66.85(14) . . ?
N2 Ho1 Ho1 97.54(12) . 2_768 ?
N2 Ho1 Ho2 90.36(11) . 2_768 ?
N2 Ho1 Ho2 97.89(11) . . ?
O7 Ho1 Ho1 111.03(11) . 2_768 ?
O7 Ho1 Ho2 124.51(10) . . ?
O7 Ho1 Ho2 80.98(11) . 2_768 ?
O7 Ho1 O11 143.09(14) . . ?
O7 Ho1 O11 77.84(15) . 2_768 ?
O7 Ho1 O2 82.91(15) . . ?
O7 Ho1 O4 82.71(14) . . ?
O7 Ho1 N2 135.99(15) . . ?
O7 Ho1 O6 123.95(16) . . ?
O6 Ho1 Ho1 102.69(10) . 2_768 ?
O6 Ho1 Ho2 42.38(10) . . ?
O6 Ho1 Ho2 152.99(11) . 2_768 ?
O6 Ho1 N2 78.33(15) . . ?
Ho1 Ho2 Ho1 62.845(9) . 2_768 ?
O11 Ho2 Ho1 41.62(10) . . ?
O11 Ho2 Ho1 34.69(10) . 2_768 ?
O11 Ho2 O2 69.24(13) . 2_768 ?
O11 Ho2 O4 74.09(14) . . ?
O11 Ho2 O6 72.17(14) . . ?
O11 Ho2 N4 133.03(15) . . ?
O11 Ho2 N6 135.97(16) . . ?
O2 Ho2 Ho1 34.74(9) 2_768 2_768 ?
O2 Ho2 Ho1 92.40(9) 2_768 . ?
O2 Ho2 N4 79.48(15) 2_768 . ?
O2 Ho2 N6 154.77(15) 2_768 . ?
O9 Ho2 Ho1 108.32(12) . 2_768 ?
O9 Ho2 Ho1 168.29(12) . . ?
O9 Ho2 O11 126.74(16) . . ?
O9 Ho2 O2 82.12(15) . 2_768 ?
O9 Ho2 O4 144.86(14) . . ?
O9 Ho2 O10 74.98(16) . . ?
O9 Ho2 O6 140.62(15) . . ?
O9 Ho2 N4 80.13(16) . . ?
O9 Ho2 N6 79.61(18) . . ?
O4 Ho2 Ho1 42.64(9) . . ?
O4 Ho2 Ho1 71.84(11) . 2_768 ?
O4 Ho2 O2 80.62(14) . 2_768 ?
O4 Ho2 O6 67.86(14) . . ?
O4 Ho2 N4 66.77(15) . . ?
O4 Ho2 N6 105.02(17) . . ?
O10 Ho2 Ho1 97.65(12) . . ?
O10 Ho2 Ho1 96.15(12) . 2_768 ?
O10 Ho2 O11 75.28(16) . . ?
O10 Ho2 O2 111.39(16) . 2_768 ?
O10 Ho2 O4 140.03(15) . . ?
O10 Ho2 O6 78.75(16) . . ?
O10 Ho2 N4 150.83(17) . . ?
O10 Ho2 N6 80.40(18) . . ?
O6 Ho2 Ho1 103.17(10) . 2_768 ?
O6 Ho2 Ho1 43.09(10) . . ?
O6 Ho2 O2 135.38(14) . 2_768 ?
O6 Ho2 N4 113.27(16) . . ?
O6 Ho2 N6 67.39(16) . . ?
N4 Ho2 Ho1 109.16(12) . . ?
N4 Ho2 Ho1 106.02(12) . 2_768 ?
N4 Ho2 N6 80.37(17) . . ?
N6 Ho2 Ho1 108.50(13) . . ?
N6 Ho2 Ho1 170.37(12) . 2_768 ?
Ho3 Ho3 Ho4 54.783(8) 2_677 . ?
Ho4 Ho3 Ho3 62.711(9) 2_677 2_677 ?
Ho4 Ho3 Ho4 117.494(9) 2_677 . ?
O15 Ho3 Ho3 85.72(10) . 2_677 ?
O15 Ho3 Ho4 142.69(10) . 2_677 ?
O15 Ho3 Ho4 36.33(10) . . ?
O15 Ho3 O13 147.72(14) . 2_677 ?
O15 Ho3 O22 102.30(15) . 2_677 ?
O15 Ho3 O17 142.73(15) . 2_677 ?
O15 Ho3 N10 66.59(16) . . ?
O13 Ho3 Ho3 71.75(11) 2_677 2_677 ?
O13 Ho3 Ho4 112.15(11) 2_677 . ?
O13 Ho3 Ho4 41.41(10) 2_677 2_677 ?
O13 Ho3 O17 66.77(15) 2_677 2_677 ?
O13 Ho3 N10 137.05(16) 2_677 . ?
O22 Ho3 Ho3 34.81(10) 2_677 2_677 ?
O22 Ho3 Ho3 35.65(10) . 2_677 ?
O22 Ho3 Ho4 83.14(10) 2_677 . ?
O22 Ho3 Ho4 91.18(10) . 2_677 ?
O22 Ho3 Ho4 40.39(10) 2_677 2_677 ?
O22 Ho3 Ho4 33.89(10) . . ?
O22 Ho3 O15 70.09(14) . . ?
O22 Ho3 O13 72.09(14) 2_677 2_677 ?
O22 Ho3 O13 78.29(15) . 2_677 ?
O22 Ho3 O22 70.45(16) . 2_677 ?
O22 Ho3 O19 79.28(16) . . ?
O22 Ho3 O17 133.55(14) . 2_677 ?
O22 Ho3 O17 70.30(15) 2_677 2_677 ?
O22 Ho3 N10 116.04(16) . . ?
O22 Ho3 N10 75.48(15) 2_677 . ?
O19 Ho3 Ho3 112.15(12) . 2_677 ?
O19 Ho3 Ho4 121.56(12) . 2_677 ?
O19 Ho3 Ho4 83.98(13) . . ?
O19 Ho3 O15 87.37(16) . . ?
O19 Ho3 O13 80.42(15) . 2_677 ?
O19 Ho3 O22 142.35(15) . 2_677 ?
O19 Ho3 O17 121.40(17) . 2_677 ?
O19 Ho3 N10 139.92(16) . . ?
O18 Ho3 Ho3 166.68(12) . 2_677 ?
O18 Ho3 Ho4 126.11(12) . 2_677 ?
O18 Ho3 Ho4 115.44(12) . . ?
O18 Ho3 O15 82.21(15) . . ?
O18 Ho3 O13 121.56(16) . 2_677 ?
O18 Ho3 O22 143.87(15) . 2_677 ?
O18 Ho3 O22 141.44(15) . . ?
O18 Ho3 O19 73.00(16) . . ?
O18 Ho3 O17 84.43(16) . 2_677 ?
O18 Ho3 N10 73.67(17) . . ?
O17 Ho3 Ho3 102.06(10) 2_677 2_677 ?
O17 Ho3 Ho4 152.55(11) 2_677 . ?
O17 Ho3 Ho4 42.39(10) 2_677 2_677 ?
O17 Ho3 N10 76.29(17) 2_677 . ?
N10 Ho3 Ho3 96.37(12) . 2_677 ?
N10 Ho3 Ho4 96.06(12) . 2_677 ?
N10 Ho3 Ho4 90.78(12) . . ?
Ho3 Ho4 Ho3 62.506(9) 2_677 . ?
O15 Ho4 Ho3 92.40(10) . 2_677 ?
O15 Ho4 Ho3 35.68(10) . . ?
O15 Ho4 N8 80.12(16) . . ?
O15 Ho4 N12 157.44(16) . . ?
O13 Ho4 Ho3 71.88(11) . . ?
O13 Ho4 Ho3 42.17(10) . 2_677 ?
O13 Ho4 O15 80.35(15) . . ?
O13 Ho4 O17 67.32(15) . . ?
O13 Ho4 N8 67.20(16) . . ?
O13 Ho4 N12 105.44(17) . . ?
O22 Ho4 Ho3 41.69(10) . 2_677 ?
O22 Ho4 Ho3 34.09(10) . . ?
O22 Ho4 O15 69.64(14) . . ?
O22 Ho4 O13 73.82(15) . . ?
O22 Ho4 O17 71.31(15) . . ?
O22 Ho4 N8 133.83(16) . . ?
O22 Ho4 N12 132.87(16) . . ?
O20 Ho4 Ho3 110.37(12) . . ?
O20 Ho4 Ho3 171.38(12) . 2_677 ?
O20 Ho4 O15 82.76(16) . . ?
O20 Ho4 O13 142.68(15) . . ?
O20 Ho4 O22 129.69(16) . . ?
O20 Ho4 O17 141.43(16) . . ?
O20 Ho4 O21 74.58(17) . . ?
O20 Ho4 N8 77.27(17) . . ?
O20 Ho4 N12 79.78(17) . . ?
O17 Ho4 Ho3 101.85(11) . . ?
O17 Ho4 Ho3 42.38(10) . 2_677 ?
O17 Ho4 O15 134.67(14) . . ?
O17 Ho4 N8 112.84(17) . . ?
O17 Ho4 N12 65.80(16) . . ?
O21 Ho4 Ho3 91.76(13) . . ?
O21 Ho4 Ho3 100.11(12) . 2_677 ?
O21 Ho4 O15 106.20(17) . . ?
O21 Ho4 O13 142.29(16) . . ?
O21 Ho4 O22 74.07(16) . . ?
O21 Ho4 O17 84.01(17) . . ?
O21 Ho4 N8 149.98(17) . . ?
O21 Ho4 N12 82.80(19) . . ?
N8 Ho4 Ho3 107.75(12) . . ?
N8 Ho4 Ho3 109.03(12) . 2_677 ?
N8 Ho4 N12 82.18(18) . . ?
N12 Ho4 Ho3 106.58(12) . 2_677 ?
N12 Ho4 Ho3 166.87(13) . . ?
Ho1 O11 Ho1 109.83(16) . 2_768 ?
Ho1 O11 H11 120(6) . . ?
Ho1 O11 H11 107(6) 2_768 . ?
Ho2 O11 Ho1 97.51(16) . . ?
Ho2 O11 Ho1 111.31(15) . 2_768 ?
Ho2 O11 H11 112(6) . . ?
Ho3 O15 Ho4 107.98(15) . . ?
C90 O15 Ho3 116.5(4) . . ?
C90 O15 Ho4 130.1(4) . . ?
C53 O8 Ho1 131.3(5) . . ?
Ho1 O2 Ho2 109.65(15) . 2_768 ?
C12 O2 Ho1 117.3(4) . . ?
C12 O2 Ho2 128.5(4) . 2_768 ?
Ho4 O13 Ho3 96.42(15) . 2_677 ?
C73 O13 Ho3 141.7(4) . 2_677 ?
C73 O13 Ho4 118.4(4) . . ?
Ho3 O22 Ho3 109.55(16) . 2_677 ?
Ho3 O22 H22 113(5) . . ?
Ho3 O22 H22 118(5) 2_677 . ?
Ho4 O22 Ho3 112.02(16) . . ?
Ho4 O22 Ho3 97.92(16) . 2_677 ?
Ho4 O22 H22 106(5) . . ?
C119 O20 Ho4 134.7(5) . . ?
C60 O9 Ho2 135.1(5) . . ?
C116 O19 Ho3 134.9(5) . . ?
C114 O18 Ho3 134.5(5) . . ?
Ho2 O4 Ho1 95.41(14) . . ?
C29 O4 Ho1 142.3(4) . . ?
C29 O4 Ho2 119.4(3) . . ?
C58 O10 Ho2 134.8(5) . . ?
Ho3 O17 Ho4 95.23(15) 2_677 . ?
C107 O17 Ho3 141.2(4) . 2_677 ?
C107 O17 Ho4 122.5(4) . . ?
C121 O21 Ho4 133.4(5) . . ?
C17 N2 Ho1 129.3(4) . . ?
C17 N2 C13 117.8(5) . . ?
C13 N2 Ho1 110.5(4) . . ?
C55 O7 Ho1 131.5(4) . . ?
Ho2 O6 Ho1 94.54(15) . . ?
C46 O6 Ho1 142.6(4) . . ?
C46 O6 Ho2 121.7(4) . . ?
C30 N4 Ho2 113.3(4) . . ?
C34 N4 Ho2 126.7(4) . . ?
C34 N4 C30 117.9(5) . . ?
O4 C29 C28 124.8(5) . . ?
O4 C29 C30 117.9(5) . . ?
C28 C29 C30 117.3(5) . . ?
C90 C89 H89 119.4 . . ?
C90 C89 C88 121.2(7) . . ?
C88 C89 H89 119.4 . . ?
C25 N3 C26 120.7(6) . . ?
C91 N10 Ho3 111.0(4) . . ?
C95 N10 Ho3 128.5(5) . . ?
C95 N10 C91 118.3(6) . . ?
C97 O16 C96 118.3(7) . . ?
C8 N1 C9 117.0(6) . . ?
C63 O12 C62 117.3(9) . . ?
O15 C90 C89 124.6(6) . . ?
O15 C90 C91 117.9(5) . . ?
C89 C90 C91 117.4(6) . . ?
C19 O3 C18 117.7(7) . . ?
C69 N7 C70 120.4(7) . . ?
C36 O5 C35 118.5(9) . . ?
N2 C17 H17 118.2 . . ?
N2 C17 C16 123.5(6) . . ?
C16 C17 H17 118.2 . . ?
H11B C117 H11C 109.5 . . ?
H11B C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
C116 C117 H11D 109.5 . . ?
C74 N8 Ho4 111.6(4) . . ?
C78 N8 Ho4 127.4(4) . . ?
C78 N8 C74 118.4(6) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.9(6) . . ?
C11 C10 H10 118.6 . . ?
C70 C71 H71 118.5 . . ?
C70 C71 C72 123.0(6) . . ?
C72 C71 H71 118.5 . . ?
O19 C116 C117 116.4(7) . . ?
O19 C116 C115 124.3(7) . . ?
C115 C116 C117 119.3(7) . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.6(6) . . ?
C27 C28 H28 119.2 . . ?
C30 C31 C32 117.8(6) . . ?
C30 C31 C26 119.5(5) . . ?
C32 C31 C26 122.7(5) . . ?
O13 C73 C74 117.2(6) . . ?
O13 C73 C72 125.2(6) . . ?
C72 C73 C74 117.6(6) . . ?
C86 N9 C87 121.3(8) . . ?
C15 C14 C13 116.9(6) . . ?
C15 C14 C9 124.2(6) . . ?
C13 C14 C9 118.9(6) . . ?
C60 C59 H59 117.4 . . ?
C60 C59 C58 125.2(7) . . ?
C58 C59 H59 117.4 . . ?
O7 C55 C56 116.4(7) . . ?
O7 C55 C54 123.7(7) . . ?
C54 C55 C56 119.9(7) . . ?
N8 C74 C73 117.8(6) . . ?
N8 C74 C75 121.4(6) . . ?
C75 C74 C73 120.7(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
N2 C13 C14 122.6(6) . . ?
N2 C13 C12 117.1(5) . . ?
C14 C13 C12 120.3(6) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 C89 122.3(7) . . ?
C87 C88 H88 118.8 . . ?
C103 N11 C104 119.4(7) . . ?
C112 N12 Ho4 128.4(5) . . ?
C112 N12 C108 115.1(6) . . ?
C108 N12 Ho4 116.4(4) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C77 C76 C75 121.2(7) . . ?
N12 C112 H112 117.0 . . ?
N12 C112 C111 126.0(7) . . ?
C111 C112 H112 117.0 . . ?
N4 C30 C29 116.6(5) . . ?
N4 C30 C31 121.9(5) . . ?
C31 C30 C29 121.5(5) . . ?
C10 C9 N1 123.6(6) . . ?
C10 C9 C14 118.5(6) . . ?
C14 C9 N1 118.0(6) . . ?
O9 C60 C59 125.2(7) . . ?
O9 C60 C61 114.5(7) . . ?
C59 C60 C61 120.2(7) . . ?
N7 C70 C75 115.7(6) . . ?
C71 C70 N7 126.2(6) . . ?
C71 C70 C75 118.0(6) . . ?
C91 C92 C87 119.1(6) . . ?
C93 C92 C91 117.9(7) . . ?
C93 C92 C87 123.0(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.7(8) . . ?
C51 C50 H50 120.6 . . ?
C74 C75 C76 116.8(6) . . ?
C74 C75 C70 119.4(6) . . ?
C76 C75 C70 123.8(6) . . ?
C47 N6 Ho2 115.1(4) . . ?
C51 N6 Ho2 129.1(6) . . ?
C51 N6 C47 115.4(7) . . ?
O2 C12 C13 116.9(5) . . ?
O2 C12 C11 124.6(6) . . ?
C11 C12 C13 118.4(6) . . ?
O8 C53 C54 124.1(7) . . ?
O8 C53 C52 116.3(7) . . ?
C54 C53 C52 119.6(7) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C112 C111 H111 120.6 . . ?
C110 C111 C112 118.8(7) . . ?
C110 C111 H111 120.6 . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11A 119.6 . . ?
O18 C114 C115 124.9(7) . . ?
O18 C114 C113 116.0(8) . . ?
C115 C114 C113 119.1(7) . . ?
N10 C91 C90 117.0(5) . . ?
N10 C91 C92 121.6(6) . . ?
C92 C91 C90 121.4(6) . . ?
C99 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
C97 C98 C99 119.6(7) . . ?
C49 C48 C43 122.9(7) . . ?
C47 C48 C43 118.7(7) . . ?
C47 C48 C49 118.4(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C95 H95 118.4 . . ?
N10 C95 C94 123.3(7) . . ?
C94 C95 H95 118.4 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C36 119.8(8) . . ?
C36 C41 H41 120.1 . . ?
C110 C109 C104 122.7(6) . . ?
C108 C109 C110 118.0(6) . . ?
C108 C109 C104 119.4(6) . . ?
O20 C119 C120 124.5(7) . . ?
O20 C119 C118 115.4(7) . . ?
C120 C119 C118 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C107 C106 H106 120.0 . . ?
C107 C106 C105 120.1(7) . . ?
C105 C106 H106 120.0 . . ?
N3 C26 C31 116.3(5) . . ?
C27 C26 N3 125.5(6) . . ?
C27 C26 C31 118.2(5) . . ?
C42 N5 C43 117.7(7) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.6(6) . . ?
C94 C93 H93 120.2 . . ?
C119 C120 H120 117.4 . . ?
C119 C120 C121 125.2(7) . . ?
C121 C120 H120 117.4 . . ?
C3 C2 O1 114.6(10) . . ?
C3 C2 C7 123.5(10) . . ?
C7 C2 O1 121.8(11) . . ?
N4 C34 C33 123.3(6) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
N9 C87 C92 115.5(7) . . ?
C88 C87 N9 126.4(7) . . ?
C88 C87 C92 118.1(6) . . ?
C48 C43 N5 117.7(7) . . ?
C44 C43 C48 118.0(7) . . ?
C44 C43 N5 124.2(7) . . ?
O21 C121 C120 124.7(7) . . ?
O21 C121 C122 115.3(8) . . ?
C120 C121 C122 120.0(8) . . ?
C111 C110 C109 119.1(7) . . ?
C111 C110 H110 120.5 . . ?
C109 C110 H110 120.5 . . ?
O10 C58 C59 124.4(7) . . ?
O10 C58 C57 115.7(7) . . ?
C59 C58 C57 119.8(7) . . ?
C99 C100 C103 119.8(7) . . ?
C99 C100 C101 118.6(7) . . ?
C101 C100 C103 121.5(7) . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C44 120.8(7) . . ?
C116 C115 H115 118.2 . . ?
C114 C115 C116 123.6(7) . . ?
C114 C115 H115 118.2 . . ?
C43 C44 C45 123.1(7) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
N1 C8 H8 117.1 . . ?
N1 C8 C5 125.8(8) . . ?
C5 C8 H8 117.1 . . ?
C1 O1 C2 120.5(12) . . ?
C119 C118 H11E 109.5 . . ?
C119 C118 H11F 109.5 . . ?
C119 C118 H11G 109.5 . . ?
H11E C118 H11F 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
O17 C107 C106 123.1(6) . . ?
O17 C107 C108 118.5(6) . . ?
C106 C107 C108 118.4(6) . . ?
O6 C46 C45 124.5(6) . . ?
O6 C46 C47 118.5(6) . . ?
C45 C46 C47 116.9(6) . . ?
N9 C86 H86 119.1 . . ?
N9 C86 C83 121.8(10) . . ?
C83 C86 H86 119.1 . . ?
C20 C19 O3 124.4(8) . . ?
C24 C19 O3 116.7(8) . . ?
C24 C19 C20 118.9(8) . . ?
N12 C108 C109 122.8(6) . . ?
N12 C108 C107 116.1(6) . . ?
C109 C108 C107 121.0(6) . . ?
C76 C77 H77 120.9 . . ?
C76 C77 C78 118.1(7) . . ?
C78 C77 H77 120.9 . . ?
N3 C25 H25 119.0 . . ?
N3 C25 C22 122.0(6) . . ?
C22 C25 H25 119.0 . . ?
N5 C42 H42 119.3 . . ?
N5 C42 C39 121.3(7) . . ?
C39 C42 H42 119.3 . . ?
C106 C105 H105 118.8 . . ?
C104 C105 C106 122.4(7) . . ?
C104 C105 H105 118.8 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 120.9(7) . . ?
C100 C99 H99 119.5 . . ?
N6 C47 C46 116.4(6) . . ?
C48 C47 N6 121.3(6) . . ?
C48 C47 C46 122.3(6) . . ?
C97 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C101 C102 C97 120.3(7) . . ?
N11 C104 C109 117.1(6) . . ?
C105 C104 N11 124.2(6) . . ?
C105 C104 C109 118.6(6) . . ?
O16 C97 C98 124.8(7) . . ?
O16 C97 C102 115.6(7) . . ?
C98 C97 C102 119.6(7) . . ?
N11 C103 C100 122.6(7) . . ?
N11 C103 H103 118.7 . . ?
C100 C103 H103 118.7 . . ?
C95 C94 H94 120.4 . . ?
C93 C94 C95 119.2(7) . . ?
C93 C94 H94 120.4 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(8) . . ?
C39 C40 H40 119.4 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.8(8) . . ?
C37 C38 H38 119.1 . . ?
C4 C5 C8 119.0(9) . . ?
C6 C5 C8 121.9(9) . . ?
C6 C5 C4 119.1(9) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.9(7) . . ?
C102 C101 H101 119.6 . . ?
C40 C39 C42 122.7(7) . . ?
C38 C39 C42 119.5(7) . . ?
C38 C39 C40 117.7(7) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C68 C67 C66 121.9(8) . . ?
N8 C78 C77 123.8(7) . . ?
N8 C78 H78 118.1 . . ?
C77 C78 H78 118.1 . . ?
C67 C66 C69 121.7(7) . . ?
C65 C66 C67 117.4(8) . . ?
C65 C66 C69 120.9(8) . . ?
C55 C54 H54 117.4 . . ?
C53 C54 C55 125.3(7) . . ?
C53 C54 H54 117.4 . . ?
C67 C68 H68 120.2 . . ?
C63 C68 C67 119.5(8) . . ?
C63 C68 H68 120.2 . . ?
N7 C69 C66 122.1(8) . . ?
N7 C69 H69 119.0 . . ?
C66 C69 H69 119.0 . . ?
C82 C83 C86 123.2(10) . . ?
C82 C83 C84 118.6(10) . . ?
C84 C83 C86 118.1(11) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37 120.4 . . ?
O5 C36 C41 115.5(8) . . ?
C37 C36 O5 124.3(9) . . ?
C37 C36 C41 120.2(8) . . ?
C21 C22 C25 121.5(7) . . ?
C21 C22 C23 117.2(7) . . ?
C23 C22 C25 121.2(7) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 123.1(12) . . ?
C3 C4 H4 118.5 . . ?
O16 C96 H96A 109.5 . . ?
O16 C96 H96B 109.5 . . ?
O16 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C51 H51 116.8 . . ?
N6 C51 C50 126.4(9) . . ?
N6 C51 H51 116.8 . . ?
C2 C3 C4 117.6(11) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O12 C63 C68 114.6(8) . . ?
C64 C63 O12 125.0(9) . . ?
C64 C63 C68 120.3(8) . . ?
C22 C21 H21 118.4 . . ?
C22 C21 C20 123.1(9) . . ?
C20 C21 H21 118.4 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C114 C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C19 C20 C21 118.2(8) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C19 C24 H24 119.1 . . ?
C19 C24 C23 121.8(9) . . ?
C23 C24 H24 119.1 . . ?
C83 C82 H82 118.4 . . ?
C83 C82 C81 123.3(13) . . ?
C81 C82 H82 118.4 . . ?
C66 C65 H65 119.1 . . ?
C66 C65 C64 121.7(10) . . ?
C64 C65 H65 119.1 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(11) . . ?
C7 C6 H6 120.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C84 C85 H85 121.4 . . ?
C80 C85 H85 121.4 . . ?
C80 C85 C84 117.1(13) . . ?
C79 O14 C80 109.7(15) . . ?
C63 C64 C65 119.1(10) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C83 C84 C85 116.9(12) . . ?
C83 C84 H84 121.5 . . ?
C85 C84 H84 121.5 . . ?
C85 C80 O14 102.3(14) . . ?
C85 C80 C81 126.4(14) . . ?
C81 C80 O14 131.1(15) . . ?
C82 C81 H81 121.3 . . ?
C80 C81 C82 117.3(15) . . ?
C80 C81 H81 121.3 . . ?
C2 C7 C6 117.6(12) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O14 C79 H79A 109.5 . . ?
O14 C79 H79B 109.5 . . ?
O14 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N14 C126 C125 178.1(19) . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C124 C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
C124 C123 H12I 109.5 . . ?
C126 C125 H12D 109.5 . . ?
C126 C125 H12E 109.5 . . ?
C126 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
N13 C124 C123 144.1(19) . . ?
N15 C128 C127 153(4) . . ?
C128 C127 H12J 109.5 . . ?
C128 C127 H12K 109.5 . . ?
C128 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?

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
Ho1 O8 C53 C54 28.3(11) . . . . ?
Ho1 O8 C53 C52 -150.1(6) . . . . ?
Ho1 O2 C12 C13 32.7(7) . . . . ?
Ho1 O2 C12 C11 -149.6(6) . . . . ?
Ho1 O4 C29 C28 -2.9(11) . . . . ?
Ho1 O4 C29 C30 177.0(4) . . . . ?
Ho1 N2 C17 C16 -161.7(5) . . . . ?
Ho1 N2 C13 C14 162.7(5) . . . . ?
Ho1 N2 C13 C12 -18.3(7) . . . . ?
Ho1 O7 C55 C56 158.1(5) . . . . ?
Ho1 O7 C55 C54 -21.2(10) . . . . ?
Ho1 O6 C46 C45 -25.3(11) . . . . ?
Ho1 O6 C46 C47 153.9(5) . . . . ?
Ho2 O2 C12 C13 -120.6(5) 2_768 . . . ?
Ho2 O2 C12 C11 57.1(8) 2_768 . . . ?
Ho2 O9 C60 C59 5.2(13) . . . . ?
Ho2 O9 C60 C61 -173.6(6) . . . . ?
Ho2 O4 C29 C28 -157.9(5) . . . . ?
Ho2 O4 C29 C30 22.1(7) . . . . ?
Ho2 O10 C58 C59 3.2(13) . . . . ?
Ho2 O10 C58 C57 -178.3(6) . . . . ?
Ho2 O6 C46 C45 170.8(6) . . . . ?
Ho2 O6 C46 C47 -10.0(8) . . . . ?
Ho2 N4 C30 C29 -15.8(7) . . . . ?
Ho2 N4 C30 C31 162.6(5) . . . . ?
Ho2 N4 C34 C33 -165.2(5) . . . . ?
Ho2 N6 C47 C48 -175.4(6) . . . . ?
Ho2 N6 C47 C46 4.4(7) . . . . ?
Ho2 N6 C51 C50 175.1(8) . . . . ?
Ho3 O15 C90 C89 -149.3(6) . . . . ?
Ho3 O15 C90 C91 31.0(7) . . . . ?
Ho3 O13 C73 C74 -177.4(5) 2_677 . . . ?
Ho3 O13 C73 C72 4.1(11) 2_677 . . . ?
Ho3 O19 C116 C117 172.2(6) . . . . ?
Ho3 O19 C116 C115 -7.1(12) . . . . ?
Ho3 O18 C114 C115 21.7(13) . . . . ?
Ho3 O18 C114 C113 -157.3(6) . . . . ?
Ho3 O17 C107 C106 24.0(11) 2_677 . . . ?
Ho3 O17 C107 C108 -156.5(5) 2_677 . . . ?
Ho3 N10 C91 C90 -19.1(7) . . . . ?
Ho3 N10 C91 C92 162.1(5) . . . . ?
Ho3 N10 C95 C94 -161.1(5) . . . . ?
Ho4 O15 C90 C89 60.2(8) . . . . ?
Ho4 O15 C90 C91 -119.5(5) . . . . ?
Ho4 O13 C73 C74 -24.6(7) . . . . ?
Ho4 O13 C73 C72 156.8(5) . . . . ?
Ho4 O20 C119 C120 -10.9(12) . . . . ?
Ho4 O20 C119 C118 170.1(6) . . . . ?
Ho4 O17 C107 C106 -171.3(5) . . . . ?
Ho4 O17 C107 C108 8.2(8) . . . . ?
Ho4 O21 C121 C120 10.6(13) . . . . ?
Ho4 O21 C121 C122 -169.8(6) . . . . ?
Ho4 N8 C74 C73 18.1(7) . . . . ?
Ho4 N8 C74 C75 -159.7(5) . . . . ?
Ho4 N8 C78 C77 160.9(6) . . . . ?
Ho4 N12 C112 C111 -176.1(6) . . . . ?
Ho4 N12 C108 C109 173.2(5) . . . . ?
Ho4 N12 C108 C107 -4.3(8) . . . . ?
O15 C90 C91 N10 -5.9(9) . . . . ?
O15 C90 C91 C92 173.0(6) . . . . ?
O8 C53 C54 C55 0.1(13) . . . . ?
O2 C12 C11 C10 -172.2(6) . . . . ?
O13 C73 C74 N8 2.6(9) . . . . ?
O13 C73 C74 C75 -179.6(6) . . . . ?
O13 C73 C72 C71 -177.8(6) . . . . ?
O20 C119 C120 C121 -5.6(14) . . . . ?
O19 C116 C115 C114 -8.0(14) . . . . ?
O18 C114 C115 C116 1.1(14) . . . . ?
O4 C29 C28 C27 178.0(6) . . . . ?
O4 C29 C30 N4 -2.6(8) . . . . ?
O4 C29 C30 C31 178.9(6) . . . . ?
O17 C107 C108 N12 -2.0(9) . . . . ?
O17 C107 C108 C109 -179.6(6) . . . . ?
N2 C17 C16 C15 2.8(11) . . . . ?
N2 C13 C12 O2 -7.0(8) . . . . ?
N2 C13 C12 C11 175.2(6) . . . . ?
O7 C55 C54 C53 -3.5(13) . . . . ?
O6 C46 C47 N6 3.1(9) . . . . ?
O6 C46 C47 C48 -177.0(6) . . . . ?
C29 C28 C27 C26 2.8(10) . . . . ?
C89 C90 C91 N10 174.4(6) . . . . ?
C89 C90 C91 C92 -6.8(10) . . . . ?
C89 C88 C87 N9 176.7(7) . . . . ?
C89 C88 C87 C92 -5.5(11) . . . . ?
N3 C26 C27 C28 176.1(6) . . . . ?
N3 C25 C22 C21 170.5(9) . . . . ?
N3 C25 C22 C23 -5.1(13) . . . . ?
N10 C95 C94 C93 1.9(12) . . . . ?
N1 C8 C5 C4 172.1(9) . . . . ?
N1 C8 C5 C6 -6.5(15) . . . . ?
O12 C63 C64 C65 179.2(11) . . . . ?
C90 C89 C88 C87 1.8(12) . . . . ?
O3 C19 C20 C21 -179.0(11) . . . . ?
O3 C19 C24 C23 177.4(11) . . . . ?
N7 C70 C75 C74 -177.1(6) . . . . ?
N7 C70 C75 C76 1.4(10) . . . . ?
C17 N2 C13 C14 -1.2(9) . . . . ?
C17 N2 C13 C12 177.8(6) . . . . ?
C117 C116 C115 C114 172.7(8) . . . . ?
N8 C74 C75 C76 -4.4(10) . . . . ?
N8 C74 C75 C70 174.2(6) . . . . ?
C71 C70 C75 C74 5.4(10) . . . . ?
C71 C70 C75 C76 -176.1(7) . . . . ?
C28 C29 C30 N4 177.3(6) . . . . ?
C28 C29 C30 C31 -1.2(9) . . . . ?
C31 C26 C27 C28 -0.4(10) . . . . ?
C73 C74 C75 C76 177.8(6) . . . . ?
C73 C74 C75 C70 -3.6(10) . . . . ?
N9 C86 C83 C82 5.8(16) . . . . ?
N9 C86 C83 C84 -176.6(10) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C14 C13 C12 O2 172.0(6) . . . . ?
C14 C13 C12 C11 -5.8(9) . . . . ?
C74 N8 C78 C77 1.0(11) . . . . ?
C74 C73 C72 C71 3.6(10) . . . . ?
C15 C14 C13 N2 2.1(10) . . . . ?
C15 C14 C13 C12 -176.8(6) . . . . ?
C15 C14 C9 N1 2.0(10) . . . . ?
C15 C14 C9 C10 -178.5(7) . . . . ?
C13 N2 C17 C16 -1.3(10) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C13 C14 C9 N1 -175.9(6) . . . . ?
C13 C14 C9 C10 3.6(10) . . . . ?
C13 C12 C11 C10 5.4(10) . . . . ?
C88 C89 C90 O15 -175.4(6) . . . . ?
C88 C89 C90 C91 4.3(10) . . . . ?
N12 C112 C111 C110 1.9(14) . . . . ?
C76 C77 C78 N8 -3.9(12) . . . . ?
C112 N12 C108 C109 -2.5(10) . . . . ?
C112 N12 C108 C107 179.9(7) . . . . ?
C112 C111 C110 C109 0.7(13) . . . . ?
C30 N4 C34 C33 -2.9(10) . . . . ?
C30 C29 C28 C27 -2.0(9) . . . . ?
C30 C31 C32 C33 -2.5(9) . . . . ?
C30 C31 C26 N3 -179.5(6) . . . . ?
C30 C31 C26 C27 -2.7(9) . . . . ?
C9 N1 C8 C5 179.8(7) . . . . ?
C9 C10 C11 C12 -0.5(11) . . . . ?
C9 C14 C15 C16 -178.6(7) . . . . ?
C9 C14 C13 N2 -179.8(6) . . . . ?
C9 C14 C13 C12 1.3(9) . . . . ?
C60 C59 C58 O10 1.5(14) . . . . ?
C60 C59 C58 C57 -176.9(9) . . . . ?
C70 N7 C69 C66 179.3(7) . . . . ?
C70 C71 C72 C73 -1.8(11) . . . . ?
C92 C93 C94 C95 -2.2(11) . . . . ?
C75 C76 C77 C78 2.5(12) . . . . ?
C72 C71 C70 N7 180.0(7) . . . . ?
C72 C71 C70 C75 -2.8(10) . . . . ?
C72 C73 C74 N8 -178.8(6) . . . . ?
C72 C73 C74 C75 -0.9(10) . . . . ?
C11 C10 C9 N1 175.2(7) . . . . ?
C11 C10 C9 C14 -4.1(11) . . . . ?
C91 N10 C95 C94 0.5(10) . . . . ?
C91 C92 C93 C94 0.2(10) . . . . ?
C91 C92 C87 N9 -179.0(6) . . . . ?
C91 C92 C87 C88 2.9(10) . . . . ?
C48 C43 C44 C45 1.6(14) . . . . ?
C56 C55 C54 C53 177.3(8) . . . . ?
C95 N10 C91 C90 176.3(6) . . . . ?
C95 N10 C91 C92 -2.6(9) . . . . ?
C41 C40 C39 C42 177.7(7) . . . . ?
C41 C40 C39 C38 -0.6(11) . . . . ?
C119 C120 C121 O21 5.5(15) . . . . ?
C119 C120 C121 C122 -174.0(9) . . . . ?
C32 C31 C30 N4 4.6(9) . . . . ?
C32 C31 C30 C29 -177.0(6) . . . . ?
C32 C31 C26 N3 1.0(9) . . . . ?
C32 C31 C26 C27 177.9(6) . . . . ?
C32 C33 C34 N4 4.9(10) . . . . ?
C106 C107 C108 N12 177.4(6) . . . . ?
C106 C107 C108 C109 -0.2(11) . . . . ?
C106 C105 C104 N11 178.2(7) . . . . ?
C106 C105 C104 C109 0.5(12) . . . . ?
C26 N3 C25 C22 -176.1(6) . . . . ?
C26 C31 C30 N4 -174.9(6) . . . . ?
C26 C31 C30 C29 3.5(9) . . . . ?
C26 C31 C32 C33 177.0(6) . . . . ?
N5 C43 C44 C45 177.3(8) . . . . ?
N5 C42 C39 C40 5.5(12) . . . . ?
N5 C42 C39 C38 -176.3(8) . . . . ?
C93 C92 C91 N10 2.2(10) . . . . ?
C93 C92 C91 C90 -176.6(6) . . . . ?
C93 C92 C87 N9 0.7(10) . . . . ?
C93 C92 C87 C88 -177.3(7) . . . . ?
C34 N4 C30 C29 179.6(6) . . . . ?
C34 N4 C30 C31 -2.0(9) . . . . ?
C34 C33 C32 C31 -2.0(10) . . . . ?
C87 N9 C86 C83 -178.1(8) . . . . ?
C87 C92 C91 N10 -178.0(6) . . . . ?
C87 C92 C91 C90 3.2(10) . . . . ?
C87 C92 C93 C94 -179.5(7) . . . . ?
C43 C48 C49 C50 -179.1(9) . . . . ?
C43 C48 C47 N6 -179.7(7) . . . . ?
C43 C48 C47 C46 0.4(11) . . . . ?
C43 N5 C42 C39 -177.6(7) . . . . ?
C110 C109 C108 N12 4.9(11) . . . . ?
C110 C109 C108 C107 -177.6(7) . . . . ?
C110 C109 C104 N11 -0.4(11) . . . . ?
C110 C109 C104 C105 177.5(8) . . . . ?
C58 C59 C60 O9 -5.7(15) . . . . ?
C58 C59 C60 C61 173.0(9) . . . . ?
C49 C50 C51 N6 -1.7(16) . . . . ?
C49 C48 C43 N5 1.6(13) . . . . ?
C49 C48 C43 C44 177.6(9) . . . . ?
C49 C48 C47 N6 0.3(11) . . . . ?
C49 C48 C47 C46 -179.5(7) . . . . ?
C45 C46 C47 N6 -177.6(6) . . . . ?
C45 C46 C47 C48 2.3(10) . . . . ?
C44 C45 C46 O6 176.2(7) . . . . ?
C44 C45 C46 C47 -3.1(11) . . . . ?
C8 N1 C9 C10 -37.5(10) . . . . ?
C8 N1 C9 C14 141.9(7) . . . . ?
C8 C5 C4 C3 -176.6(10) . . . . ?
C8 C5 C6 C7 177.5(11) . . . . ?
O1 C2 C3 C4 178.9(10) . . . . ?
O1 C2 C7 C6 -178.0(12) . . . . ?
C118 C119 C120 C121 173.4(9) . . . . ?
C107 C106 C105 C104 1.8(12) . . . . ?
C46 C45 C44 C43 1.3(14) . . . . ?
C86 N9 C87 C88 -26.2(12) . . . . ?
C86 N9 C87 C92 155.9(8) . . . . ?
C86 C83 C82 C81 175.6(10) . . . . ?
C86 C83 C84 C85 -176.0(10) . . . . ?
C19 C24 C23 C22 3(2) . . . . ?
C108 N12 C112 C111 -1.0(12) . . . . ?
C108 C109 C110 C111 -3.9(12) . . . . ?
C108 C109 C104 N11 179.6(7) . . . . ?
C108 C109 C104 C105 -2.5(11) . . . . ?
C77 C76 C75 C74 1.5(11) . . . . ?
C77 C76 C75 C70 -177.1(7) . . . . ?
C25 N3 C26 C31 -156.1(6) . . . . ?
C25 N3 C26 C27 27.3(10) . . . . ?
C25 C22 C21 C20 -178.1(10) . . . . ?
C25 C22 C23 C24 177.0(10) . . . . ?
C42 N5 C43 C48 -136.5(8) . . . . ?
C42 N5 C43 C44 47.8(12) . . . . ?
C105 C106 C107 O17 177.6(7) . . . . ?
C105 C106 C107 C108 -1.9(11) . . . . ?
C99 C98 C97 O16 -180.0(7) . . . . ?
C99 C98 C97 C102 1.8(11) . . . . ?
C99 C100 C103 N11 -169.2(7) . . . . ?
C99 C100 C101 C102 2.3(12) . . . . ?
C47 N6 C51 C50 2.8(13) . . . . ?
C47 C48 C43 N5 -178.4(7) . . . . ?
C47 C48 C43 C44 -2.3(12) . . . . ?
C47 C48 C49 C50 0.8(13) . . . . ?
C104 N11 C103 C100 -177.8(6) . . . . ?
C104 C109 C110 C111 176.1(8) . . . . ?
C104 C109 C108 N12 -175.1(7) . . . . ?
C104 C109 C108 C107 2.4(11) . . . . ?
C97 C98 C99 C100 -0.7(11) . . . . ?
C97 C102 C101 C100 -1.2(13) . . . . ?
C103 N11 C104 C109 -142.1(7) . . . . ?
C103 N11 C104 C105 40.1(11) . . . . ?
C103 C100 C99 C98 177.8(7) . . . . ?
C103 C100 C101 C102 -176.8(8) . . . . ?
C40 C41 C36 O5 -178.3(7) . . . . ?
C40 C41 C36 C37 0.1(13) . . . . ?
C38 C37 C36 O5 178.1(8) . . . . ?
C38 C37 C36 C41 -0.2(13) . . . . ?
C5 C4 C3 C2 -1.7(18) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C101 C100 C99 C98 -1.3(11) . . . . ?
C101 C100 C103 N11 9.9(11) . . . . ?
C101 C102 C97 O16 -179.2(8) . . . . ?
C101 C102 C97 C98 -0.9(13) . . . . ?
C39 C38 C37 C36 -0.1(14) . . . . ?
C67 C66 C69 N7 -1.2(12) . . . . ?
C67 C66 C65 C64 -1.1(17) . . . . ?
C67 C68 C63 O12 -179.4(9) . . . . ?
C67 C68 C63 C64 0.8(17) . . . . ?
C78 N8 C74 C73 -178.9(6) . . . . ?
C78 N8 C74 C75 3.3(10) . . . . ?
C66 C67 C68 C63 -0.6(14) . . . . ?
C66 C65 C64 C63 1(2) . . . . ?
C68 C67 C66 C69 179.6(8) . . . . ?
C68 C67 C66 C65 0.8(14) . . . . ?
C68 C63 C64 C65 -1.0(19) . . . . ?
C69 N7 C70 C71 -32.0(11) . . . . ?
C69 N7 C70 C75 150.7(7) . . . . ?
C69 C66 C65 C64 -179.9(11) . . . . ?
C83 C82 C81 C80 -1.6(19) . . . . ?
C37 C38 C39 C42 -177.8(8) . . . . ?
C37 C38 C39 C40 0.5(13) . . . . ?
C36 C41 C40 C39 0.3(12) . . . . ?
C22 C21 C20 C19 -0.4(19) . . . . ?
C4 C5 C6 C7 -1.1(19) . . . . ?
C96 O16 C97 C98 2.0(11) . . . . ?
C96 O16 C97 C102 -179.8(8) . . . . ?
C51 C50 C49 C48 -0.2(15) . . . . ?
C51 N6 C47 C48 -2.0(10) . . . . ?
C51 N6 C47 C46 177.8(7) . . . . ?
C3 C2 O1 C1 -178.4(14) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C52 C53 C54 C55 178.5(8) . . . . ?
C21 C22 C23 C24 1.2(17) . . . . ?
C113 C114 C115 C116 -179.9(9) . . . . ?
C20 C19 C24 C23 -6(2) . . . . ?
C24 C19 C20 C21 4.5(19) . . . . ?
C82 C83 C84 C85 1.7(17) . . . . ?
C65 C66 C69 N7 177.5(9) . . . . ?
C6 C5 C4 C3 2.0(17) . . . . ?
C18 O3 C19 C20 1.7(18) . . . . ?
C18 O3 C19 C24 178.3(12) . . . . ?
C35 O5 C36 C41 168.5(8) . . . . ?
C35 O5 C36 C37 -9.9(13) . . . . ?
C23 C22 C21 C20 -2.4(17) . . . . ?
C85 C80 C81 C82 6(2) . . . . ?
O14 C80 C81 C82 179.5(12) . . . . ?
C84 C83 C82 C81 -2.0(18) . . . . ?
C84 C85 C80 O14 178.8(11) . . . . ?
C84 C85 C80 C81 -6(2) . . . . ?
C80 C85 C84 C83 2.1(19) . . . . ?
C7 C2 O1 C1 0.1(19) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C62 O12 C63 C68 -179.3(11) . . . . ?
C62 O12 C63 C64 0.5(18) . . . . ?
C79 O14 C80 C85 -173.7(13) . . . . ?
C79 O14 C80 C81 12(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_6
_database_code_depnum_ccdc_archive 'CCDC 1544678'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H156 Eu4 N12 O22, 2(C2 H3 N), 2(C2 H6 O)'
_chemical_formula_sum            'C154 H174 Eu4 N14 O24'
_chemical_formula_weight         3212.90
_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'
Eu Eu -0.1578 3.6682 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9764(8)
_cell_length_b                   16.0330(8)
_cell_length_c                   17.9785(10)
_cell_angle_alpha                67.916(4)
_cell_angle_beta                 74.079(5)
_cell_angle_gamma                71.793(4)
_cell_volume                     3739.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11075
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1640
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47942
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9407
	          2theta: -15.0888
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9407
	          2theta: -15.0888
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9407
	          2theta: -15.0888
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.037788
_diffrn_orient_matrix_UB_12      0.023243
_diffrn_orient_matrix_UB_13      -0.055988
_diffrn_orient_matrix_UB_21      -0.022054
_diffrn_orient_matrix_UB_22      -0.062497
_diffrn_orient_matrix_UB_23      -0.020075
_diffrn_orient_matrix_UB_31      -0.047116
_diffrn_orient_matrix_UB_32      0.038702
_diffrn_orient_matrix_UB_33      -0.001865
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15235
_reflns_number_total             16871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.086
_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     932
_refine_ls_number_reflns         16871
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.068
_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)+(0.0287P)²+6.0652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H12A of O12
2. Restrained distances
 C63-C64 = C63-C65 = C63-C66 = C63-C64' = C63-C65' = C63-C66'
 1.54 with sigma of 0.01
 H77A-H66D
 2.2 with sigma of 0.02
 H77B-H66E
 2.2 with sigma of 0.02
 H77A-H66E
 2.2 with sigma of 0.02
3. Rigid bond restraints
 O9, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C66 \\sim C64' \\sim C65' \\sim C66': within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C76 \\sim C77: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64')
\\sim Ueq, Uanis(C65') \\sim Ueq, Uanis(C66') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65')=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C66')=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 O11(H11)
6.b Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C57(H57),
  C68(H68)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C64'(H64D,H64E,H64F), C65'(H65D,H65E,H65F), C66'(H66D,
 H66E,H66F), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C75(H75A,H75B,H75C), C77(H77A,H77B,H77C)
6.e Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_atom_sites_solution_hydrogens   geom
_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
Eu1 Eu 0.86031(2) 0.88280(2) 0.63926(2) 0.01456(4) Uani 1 1 d . . . . .
Eu2 Eu 0.89031(2) 1.10809(2) 0.50389(2) 0.01435(4) Uani 1 1 d . . . . .
O1 O 1.03233(12) 0.82625(12) 0.63156(11) 0.0185(4) Uani 1 1 d . . . . .
O2 O 1.47716(17) 0.45641(18) 1.17494(14) 0.0440(6) Uani 1 1 d . . . . .
O3 O 0.91030(13) 1.01130(12) 0.64060(10) 0.0181(4) Uani 1 1 d . . . . .
O4 O 1.35111(19) 0.8490(2) 1.16014(17) 0.0535(7) Uani 1 1 d . . . . .
O5 O 0.75974(12) 1.03188(12) 0.57957(11) 0.0184(4) Uani 1 1 d . . . . .
O6 O -0.02660(14) 1.31676(15) 0.90560(13) 0.0331(5) Uani 1 1 d . . . . .
O7 O 0.86072(13) 0.72854(12) 0.70881(11) 0.0206(4) Uani 1 1 d . . . . .
O8 O 0.78682(13) 0.83480(13) 0.56740(11) 0.0215(4) Uani 1 1 d . U . . .
O9 O 0.77217(13) 1.24867(13) 0.46295(12) 0.0232(4) Uani 1 1 d . U . . .
O10 O 0.90968(14) 1.21587(13) 0.55237(12) 0.0236(4) Uani 1 1 d . . . . .
O11 O 0.93905(12) 0.94525(11) 0.50608(10) 0.0156(3) Uani 1 1 d . . . . .
H11 H 0.915128 0.935518 0.463925 0.019 Uiso 1 1 calc R . . . .
N1 N 1.18532(15) 0.89460(15) 0.60853(13) 0.0178(4) Uani 1 1 d . . . . .
N2 N 1.24979(16) 0.69588(17) 0.87919(14) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.87079(15) 0.87805(15) 0.78105(13) 0.0199(4) Uani 1 1 d . . . . .
N4 N 1.07897(16) 0.94573(16) 0.90556(14) 0.0229(5) Uani 1 1 d . . . . .
N5 N 0.68380(15) 0.90398(15) 0.71031(13) 0.0195(4) Uani 1 1 d . . . . .
N6 N 0.38243(16) 1.13060(17) 0.73511(14) 0.0261(5) Uani 1 1 d . . . . .
C1 C 1.16297(18) 0.82942(17) 0.68174(15) 0.0179(5) Uani 1 1 d . . . . .
C2 C 1.08381(17) 0.79218(17) 0.69133(15) 0.0179(5) Uani 1 1 d . . . . .
C3 C 1.06344(19) 0.72314(19) 0.76296(16) 0.0233(6) Uani 1 1 d . . . . .
H3 H 1.011765 0.696661 0.770445 0.028 Uiso 1 1 calc R . . . .
C4 C 1.11769(19) 0.69105(19) 0.82530(17) 0.0257(6) Uani 1 1 d . . . . .
H4 H 1.101187 0.643766 0.874052 0.031 Uiso 1 1 calc R . . . .
C5 C 1.19384(19) 0.72613(19) 0.81769(16) 0.0229(5) Uani 1 1 d . . . . .
C6 C 1.21657(18) 0.79855(18) 0.74500(16) 0.0198(5) Uani 1 1 d . . . . .
C7 C 1.29269(18) 0.84031(19) 0.73080(16) 0.0224(5) Uani 1 1 d . . . . .
H7 H 1.330481 0.821621 0.771522 0.027 Uiso 1 1 calc R . . . .
C8 C 1.31186(19) 0.9074(2) 0.65870(17) 0.0244(6) Uani 1 1 d . . . . .
H8 H 1.361364 0.937317 0.649422 0.029 Uiso 1 1 calc R . . . .
C9 C 1.25679(19) 0.93152(19) 0.59806(17) 0.0222(5) Uani 1 1 d . . . . .
H9 H 1.272082 0.976618 0.547214 0.027 Uiso 1 1 calc R . . . .
C10 C 1.27290(19) 0.6088(2) 0.91581(17) 0.0272(6) Uani 1 1 d . . . . .
H10 H 1.254340 0.568210 0.898873 0.033 Uiso 1 1 calc R . . . .
C11 C 1.32693(19) 0.5691(2) 0.98293(17) 0.0283(6) Uani 1 1 d . . . . .
C12 C 1.3558(2) 0.4735(2) 1.01566(19) 0.0324(7) Uani 1 1 d . . . . .
H12 H 1.340314 0.435058 0.994016 0.039 Uiso 1 1 calc R . . . .
C13 C 1.4068(2) 0.4329(2) 1.07956(19) 0.0345(7) Uani 1 1 d . . . . .
H13 H 1.426144 0.367361 1.101276 0.041 Uiso 1 1 calc R . . . .
C14 C 1.4292(2) 0.4887(2) 1.11107(18) 0.0338(7) Uani 1 1 d . . . . .
C15 C 1.4023(2) 0.5851(2) 1.07812(19) 0.0342(7) Uani 1 1 d . . . . .
H15 H 1.419352 0.623354 1.098872 0.041 Uiso 1 1 calc R . . . .
C16 C 1.3508(2) 0.6244(2) 1.01504(18) 0.0301(6) Uani 1 1 d . . . . .
H16 H 1.331530 0.689864 0.993349 0.036 Uiso 1 1 calc R . . . .
C17 C 1.5045(3) 0.3588(3) 1.2111(2) 0.0482(10) Uani 1 1 d . . . . .
H17A H 1.447320 0.333680 1.232838 0.072 Uiso 1 1 calc GR . . . .
H17B H 1.538416 0.344377 1.255521 0.072 Uiso 1 1 calc GR . . . .
H17C H 1.546436 0.331001 1.169893 0.072 Uiso 1 1 calc GR . . . .
C18 C 0.93184(18) 0.92871(17) 0.77726(15) 0.0178(5) Uani 1 1 d . . . . .
C19 C 0.95328(18) 0.99801(17) 0.70088(15) 0.0173(5) Uani 1 1 d . . . . .
C20 C 1.01702(18) 1.04729(18) 0.69560(16) 0.0194(5) Uani 1 1 d . . . . .
H20 H 1.031445 1.094643 0.646184 0.023 Uiso 1 1 calc R . . . .
C21 C 1.06115(19) 1.02893(18) 0.76185(16) 0.0211(5) Uani 1 1 d . . . . .
H21 H 1.106512 1.062563 0.755211 0.025 Uiso 1 1 calc R . . . .
C22 C 1.04026(19) 0.96360(19) 0.83588(16) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.97242(18) 0.91347(19) 0.84505(16) 0.0205(5) Uani 1 1 d . . . . .
C24 C 0.9429(2) 0.8478(2) 0.91926(17) 0.0267(6) Uani 1 1 d . . . . .
H24 H 0.966860 0.836840 0.966682 0.032 Uiso 1 1 calc R . . . .
C25 C 0.8796(2) 0.8002(2) 0.92271(17) 0.0301(6) Uani 1 1 d . . . . .
H25 H 0.858407 0.756691 0.972548 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8465(2) 0.8165(2) 0.85152(17) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.804356 0.781409 0.854157 0.031 Uiso 1 1 calc R . . . .
C27 C 1.1683(2) 0.93474(19) 0.89777(17) 0.0230(5) Uani 1 1 d . . . . .
H27 H 1.206947 0.937965 0.845591 0.028 Uiso 1 1 calc R . . . .
C28 C 1.21410(19) 0.91720(19) 0.96642(17) 0.0233(5) Uani 1 1 d . . . . .
C29 C 1.3114(2) 0.8761(2) 0.96273(19) 0.0290(6) Uani 1 1 d . . . . .
H29 H 1.348046 0.863491 0.914259 0.035 Uiso 1 1 calc R . . . .
C30 C 1.3558(2) 0.8534(2) 1.0280(2) 0.0344(7) Uani 1 1 d . . . . .
H30 H 1.422026 0.824590 1.024851 0.041 Uiso 1 1 calc R . . . .
C31 C 1.3022(2) 0.8734(2) 1.0988(2) 0.0361(7) Uani 1 1 d . . . . .
C32 C 1.2053(2) 0.9143(2) 1.1037(2) 0.0359(7) Uani 1 1 d . . . . .
H32 H 1.168780 0.927358 1.152079 0.043 Uiso 1 1 calc R . . . .
C33 C 1.1621(2) 0.9360(2) 1.03766(19) 0.0292(6) Uani 1 1 d . . . . .
H33 H 1.095727 0.964205 1.041101 0.035 Uiso 1 1 calc R . . . .
C34 C 1.3012(3) 0.8728(3) 1.2325(3) 0.0601(12) Uani 1 1 d . . . . .
H34A H 1.271907 0.939361 1.217660 0.090 Uiso 1 1 calc GR . . . .
H34B H 1.346251 0.857062 1.268940 0.090 Uiso 1 1 calc GR . . . .
H34C H 1.251371 0.838182 1.260261 0.090 Uiso 1 1 calc GR . . . .
C35 C 0.62738(18) 0.99132(18) 0.68271(16) 0.0195(5) Uani 1 1 d . . . . .
C36 C 0.66983(17) 1.05756(18) 0.61385(15) 0.0176(5) Uani 1 1 d . . . . .
C37 C 0.61322(18) 1.1454(2) 0.58636(16) 0.0233(6) Uani 1 1 d . . . . .
H37 H 0.638443 1.189466 0.539107 0.028 Uiso 1 1 calc R . . . .
C38 C 0.51895(19) 1.1715(2) 0.62660(17) 0.0254(6) Uani 1 1 d . . . . .
H38 H 0.483348 1.233428 0.607132 0.031 Uiso 1 1 calc R . . . .
C39 C 0.47725(18) 1.1098(2) 0.69317(17) 0.0235(5) Uani 1 1 d . . . . .
C40 C 0.53116(18) 1.01639(19) 0.72029(16) 0.0218(5) Uani 1 1 d . . . . .
C41 C 0.4931(2) 0.9468(2) 0.78534(19) 0.0319(7) Uani 1 1 d . . . . .
H41 H 0.428647 0.960726 0.811914 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5489(2) 0.8597(2) 0.8101(2) 0.0340(7) Uani 1 1 d . . . . .
H42 H 0.523447 0.811961 0.852957 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6450(2) 0.8414(2) 0.77095(18) 0.0262(6) Uani 1 1 d . . . . .
H43 H 0.683731 0.780743 0.789392 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3484(2) 1.2094(2) 0.74592(18) 0.0274(6) Uani 1 1 d . . . . .
H44 H 0.387902 1.252124 0.726980 0.033 Uiso 1 1 calc R . . . .
C45 C 0.24975(19) 1.2358(2) 0.78687(17) 0.0257(6) Uani 1 1 d . . . . .
C46 C 0.2190(2) 1.3157(2) 0.8096(2) 0.0318(7) Uani 1 1 d . . . . .
H46 H 0.262224 1.353475 0.797521 0.038 Uiso 1 1 calc R . . . .
C47 C 0.1269(2) 1.3408(2) 0.8494(2) 0.0323(7) Uani 1 1 d . . . . .
H47 H 0.107164 1.395246 0.864869 0.039 Uiso 1 1 calc R . . . .
C48 C 0.06299(19) 1.28581(19) 0.86681(17) 0.0252(6) Uani 1 1 d . . . . .
C49 C 0.0925(2) 1.2053(2) 0.84599(19) 0.0289(6) Uani 1 1 d . . . . .
H49 H 0.049524 1.167174 0.858552 0.035 Uiso 1 1 calc R . . . .
C50 C 0.1858(2) 1.1810(2) 0.8065(2) 0.0306(6) Uani 1 1 d . . . . .
H50 H 0.206228 1.125426 0.792695 0.037 Uiso 1 1 calc R . . . .
C51 C -0.0963(2) 1.2654(2) 0.92029(19) 0.0327(7) Uani 1 1 d . . . . .
H51A H -0.104661 1.265150 0.868190 0.049 Uiso 1 1 calc GR . . . .
H51B H -0.157308 1.294327 0.948163 0.049 Uiso 1 1 calc GR . . . .
H51C H -0.074461 1.201570 0.954543 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.8677(2) 0.56753(18) 0.75656(17) 0.0242(6) Uani 1 1 d . . . . .
C53 C 0.8111(2) 0.4992(2) 0.7641(2) 0.0332(7) Uani 1 1 d . . . . .
H53A H 0.743665 0.521542 0.785446 0.050 Uiso 1 1 calc GR . . . .
H53B H 0.836355 0.438388 0.801390 0.050 Uiso 1 1 calc GR . . . .
H53C H 0.817073 0.493933 0.710289 0.050 Uiso 1 1 calc GR . . . .
C54 C 0.9720(2) 0.5369(2) 0.7159(2) 0.0316(6) Uani 1 1 d . . . . .
H54A H 0.973487 0.538863 0.660454 0.047 Uiso 1 1 calc GR . . . .
H54B H 0.999661 0.473587 0.747811 0.047 Uiso 1 1 calc GR . . . .
H54C H 1.009053 0.578728 0.713698 0.047 Uiso 1 1 calc GR . . . .
C55 C 0.8654(2) 0.5680(2) 0.84242(18) 0.0317(7) Uani 1 1 d . . . . .
H55A H 0.904063 0.609304 0.838546 0.048 Uiso 1 1 calc GR . . . .
H55B H 0.891413 0.505129 0.876147 0.048 Uiso 1 1 calc GR . . . .
H55C H 0.799364 0.589942 0.867284 0.048 Uiso 1 1 calc GR . . . .
C56 C 0.83019(18) 0.66599(18) 0.70249(16) 0.0203(5) Uani 1 1 d . . . . .
C57 C 0.7698(2) 0.68388(19) 0.64840(17) 0.0245(6) Uani 1 1 d . . . . .
H57 H 0.740904 0.636072 0.654710 0.029 Uiso 1 1 calc R . . . .
C58 C 0.74894(19) 0.76756(19) 0.58547(17) 0.0230(5) Uani 1 1 d . U . . .
C59 C 0.6742(2) 0.7841(2) 0.53365(19) 0.0306(6) Uani 1 1 d . . . . .
C60 C 0.7149(2) 0.8220(2) 0.44347(19) 0.0359(7) Uani 1 1 d . . . . .
H60A H 0.766068 0.773624 0.426565 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.740518 0.874983 0.434398 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.664189 0.841925 0.411407 0.054 Uiso 1 1 calc GR . . . .
C61 C 0.5884(2) 0.8569(3) 0.5586(2) 0.0482(9) Uani 1 1 d . . . . .
H61A H 0.609225 0.912674 0.549566 0.072 Uiso 1 1 calc GR . . . .
H61B H 0.561798 0.831979 0.616496 0.072 Uiso 1 1 calc GR . . . .
H61C H 0.539484 0.872519 0.525765 0.072 Uiso 1 1 calc GR . . . .
C62 C 0.6410(3) 0.6974(3) 0.5486(3) 0.0543(11) Uani 1 1 d . . . . .
H62A H 0.592579 0.712727 0.515392 0.081 Uiso 1 1 calc GR . . . .
H62B H 0.613621 0.673543 0.606470 0.081 Uiso 1 1 calc GR . . . .
H62C H 0.695641 0.650083 0.533714 0.081 Uiso 1 1 calc GR . . . .
C63 C 0.6834(2) 1.40477(19) 0.40918(19) 0.0314(7) Uani 1 1 d D . . . .
C64 C 0.7294(5) 1.4232(5) 0.3172(3) 0.053(2) Uani 0.627(8) 1 d D U P A 5
H64A H 0.744770 1.365947 0.303615 0.079 Uiso 0.627(8) 1 calc GR . P A 5
H64B H 0.787921 1.444020 0.306544 0.079 Uiso 0.627(8) 1 calc GR . P A 5
H64C H 0.684267 1.471100 0.283719 0.079 Uiso 0.627(8) 1 calc GR . P A 5
C65 C 0.5956(4) 1.3699(4) 0.4246(5) 0.0486(19) Uani 0.627(8) 1 d D U P A 5
H65A H 0.551650 1.415220 0.388701 0.073 Uiso 0.627(8) 1 calc GR . P A 5
H65B H 0.564128 1.360873 0.481644 0.073 Uiso 0.627(8) 1 calc GR . P A 5
H65C H 0.613901 1.310835 0.413572 0.073 Uiso 0.627(8) 1 calc GR . P A 5
C66 C 0.6550(6) 1.5011(4) 0.4200(5) 0.057(2) Uani 0.627(8) 1 d D U P A 5
H66A H 0.711699 1.526336 0.403823 0.086 Uiso 0.627(8) 1 calc GR . P A 5
H66B H 0.627608 1.495581 0.477344 0.086 Uiso 0.627(8) 1 calc GR . P A 5
H66C H 0.607651 1.542516 0.385825 0.086 Uiso 0.627(8) 1 calc GR . P A 5
C64' C 0.7311(9) 1.4747(10) 0.3416(9) 0.077(4) Uani 0.373(8) 1 d D U P A 6
H64D H 0.782042 1.443598 0.306705 0.116 Uiso 0.373(8) 1 calc GR . P A 6
H64E H 0.758372 1.505601 0.364776 0.116 Uiso 0.373(8) 1 calc GR . P A 6
H64F H 0.683964 1.520810 0.309119 0.116 Uiso 0.373(8) 1 calc GR . P A 6
C65' C 0.6355(9) 1.3563(7) 0.3780(9) 0.050(3) Uani 0.373(8) 1 d D U P A 6
H65D H 0.586308 1.402299 0.347696 0.074 Uiso 0.373(8) 1 calc GR . P A 6
H65E H 0.605919 1.311043 0.424274 0.074 Uiso 0.373(8) 1 calc GR . P A 6
H65F H 0.683397 1.324551 0.341864 0.074 Uiso 0.373(8) 1 calc GR . P A 6
C66' C 0.6084(9) 1.4529(11) 0.4665(6) 0.078(5) Uani 0.373(8) 1 d D U P A 6
H66D H 0.637958 1.487544 0.483825 0.118 Uiso 0.373(8) 1 calc DGR . P A 6
H66E H 0.582841 1.406383 0.514425 0.118 Uiso 0.373(8) 1 calc DGR . P A 6
H66F H 0.556489 1.495626 0.437888 0.118 Uiso 0.373(8) 1 calc GR . P A 6
C67 C 0.75938(19) 1.33218(19) 0.45862(18) 0.0252(6) Uani 1 1 d . U . . .
C68 C 0.8105(2) 1.3613(2) 0.49493(19) 0.0294(6) Uani 1 1 d . . . . .
H68 H 0.796098 1.425518 0.488183 0.035 Uiso 1 1 calc R . . . .
C69 C 0.8812(2) 1.30276(19) 0.54030(17) 0.0236(5) Uani 1 1 d . . . . .
C70 C 0.9306(2) 1.3416(2) 0.57965(18) 0.0271(6) Uani 1 1 d . . . . .
C71 C 0.9087(3) 1.2970(2) 0.67281(19) 0.0393(8) Uani 1 1 d . . . . .
H71A H 0.927925 1.229463 0.686616 0.059 Uiso 1 1 calc GR . . . .
H71B H 0.840027 1.315993 0.692454 0.059 Uiso 1 1 calc GR . . . .
H71C H 0.944117 1.317297 0.698687 0.059 Uiso 1 1 calc GR . . . .
C72 C 1.0382(2) 1.3150(2) 0.5500(2) 0.0377(7) Uani 1 1 d . . . . .
H72A H 1.059139 1.247678 0.561730 0.057 Uiso 1 1 calc GR . . . .
H72B H 1.071510 1.334493 0.578216 0.057 Uiso 1 1 calc GR . . . .
H72C H 1.052882 1.345622 0.491102 0.057 Uiso 1 1 calc GR . . . .
C73 C 0.8984(3) 1.4477(2) 0.5586(2) 0.0357(7) Uani 1 1 d . . . . .
H73A H 0.934113 1.468729 0.583631 0.054 Uiso 1 1 calc GR . . . .
H73B H 0.829947 1.465425 0.579454 0.054 Uiso 1 1 calc GR . . . .
H73C H 0.910775 1.476542 0.499230 0.054 Uiso 1 1 calc GR . . . .
N7 N 0.6382(3) 0.7461(3) 0.9945(3) 0.0720(12) Uani 1 1 d . . . . .
C74 C 0.6338(4) 0.8068(5) 1.0103(3) 0.0853(19) Uani 1 1 d . . . . .
C75 C 0.6228(6) 0.8929(6) 1.0357(5) 0.130(3) Uani 1 1 d . . . . .
H75A H 0.607946 0.949485 0.990019 0.195 Uiso 1 1 calc GR . . . .
H75B H 0.682637 0.889376 1.050310 0.195 Uiso 1 1 calc GR . . . .
H75C H 0.570983 0.894082 1.082720 0.195 Uiso 1 1 calc GR . . . .
O12 O 0.4678(2) 1.3583(2) 0.7927(3) 0.0959(14) Uani 1 1 d . . . . .
H12A H 0.433270 1.356633 0.763766 0.144 Uiso 1 1 calc GR . . . .
C77 C 0.6062(4) 1.3755(4) 0.6537(3) 0.0855(18) Uani 1 1 d . U . . .
H77A H 0.610087 1.436051 0.612946 0.128 Uiso 1 1 calc DGR . . . .
H77B H 0.557799 1.352687 0.644615 0.128 Uiso 1 1 calc DGR . . . .
H77C H 0.668380 1.331695 0.648692 0.128 Uiso 1 1 calc GR . . . .
C76 C 0.5823(8) 1.3835(5) 0.7280(5) 0.171(3) Uani 1 1 d . U . . .
H76A H 0.581326 1.447714 0.722039 0.205 Uiso 1 1 calc R . . . .
H76B H 0.634145 1.342136 0.758397 0.205 Uiso 1 1 calc R . . . .


_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
Eu1 Eu2 3.6022(3) . ?
Eu1 Eu2 3.9215(3) 2_776 ?
Eu1 O1 2.4326(17) . ?
Eu1 O3 2.4119(17) . ?
Eu1 O5 2.4169(17) . ?
Eu1 O7 2.3129(17) . ?
Eu1 O8 2.3515(18) . ?
Eu1 O11 2.3478(17) . ?
Eu1 N3 2.568(2) . ?
Eu1 N5 2.578(2) . ?
Eu1 C19 3.251(2) . ?
Eu2 Eu2 3.9778(3) 2_776 ?
Eu2 O1 2.3806(18) 2_776 ?
Eu2 O3 2.4050(17) . ?
Eu2 O5 2.4395(17) . ?
Eu2 O9 2.3932(18) . ?
Eu2 O10 2.3269(18) . ?
Eu2 O11 2.4068(17) 2_776 ?
Eu2 O11 2.4694(17) . ?
Eu2 N1 2.593(2) 2_776 ?
Eu2 C2 3.232(2) 2_776 ?
O1 C2 1.341(3) . ?
O2 C14 1.370(4) . ?
O2 C17 1.421(4) . ?
O3 C19 1.326(3) . ?
O4 C31 1.360(4) . ?
O4 C34 1.434(5) . ?
O5 C36 1.323(3) . ?
O6 C48 1.365(3) . ?
O6 C51 1.435(4) . ?
O7 C56 1.276(3) . ?
O8 C58 1.268(3) . ?
O9 C67 1.267(3) . ?
O10 C69 1.274(3) . ?
O11 H11 1.0000 . ?
N1 C1 1.371(3) . ?
N1 C9 1.316(3) . ?
N2 C5 1.418(3) . ?
N2 C10 1.278(4) . ?
N3 C18 1.374(3) . ?
N3 C26 1.320(3) . ?
N4 C22 1.419(3) . ?
N4 C27 1.268(4) . ?
N5 C35 1.374(3) . ?
N5 C43 1.314(3) . ?
N6 C39 1.415(3) . ?
N6 C44 1.273(4) . ?
C1 C2 1.430(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 C6 1.426(4) . ?
C6 C7 1.415(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.467(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 C15 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.434(3) . ?
C18 C23 1.416(3) . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 C23 1.423(4) . ?
C23 C24 1.412(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.469(4) . ?
C28 C29 1.394(4) . ?
C28 C33 1.391(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C31 C32 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.437(4) . ?
C35 C40 1.415(4) . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(4) . ?
C39 C40 1.430(4) . ?
C40 C41 1.410(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.410(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.467(4) . ?
C45 C46 1.393(4) . ?
C45 C50 1.387(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(4) . ?
C48 C49 1.385(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(4) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.530(4) . ?
C52 C54 1.543(4) . ?
C52 C55 1.538(4) . ?
C52 C56 1.531(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.399(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(4) . ?
C58 C59 1.547(4) . ?
C59 C60 1.523(4) . ?
C59 C61 1.535(5) . ?
C59 C62 1.525(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.559(6) . ?
C63 C65 1.504(6) . ?
C63 C66 1.540(5) . ?
C63 C64' 1.498(8) . ?
C63 C65' 1.527(8) . ?
C63 C66' 1.529(7) . ?
C63 C67 1.545(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67 C68 1.400(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(4) . ?
C69 C70 1.530(4) . ?
C70 C71 1.539(4) . ?
C70 C72 1.527(4) . ?
C70 C73 1.541(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N7 C74 1.092(8) . ?
C74 C75 1.559(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C76 1.855(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76 1.330(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

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
Eu2 Eu1 Eu2 63.670(6) . 2_776 ?
O1 Eu1 Eu2 90.62(4) . . ?
O1 Eu1 Eu2 35.00(4) . 2_776 ?
O1 Eu1 N3 81.30(6) . . ?
O1 Eu1 N5 155.85(6) . . ?
O1 Eu1 C19 66.86(6) . . ?
O3 Eu1 Eu2 71.65(4) . 2_776 ?
O3 Eu1 Eu2 41.52(4) . . ?
O3 Eu1 O1 76.42(6) . . ?
O3 Eu1 O5 66.54(6) . . ?
O3 Eu1 N3 65.14(6) . . ?
O3 Eu1 N5 105.23(6) . . ?
O3 Eu1 C19 21.12(6) . . ?
O5 Eu1 Eu2 103.43(4) . 2_776 ?
O5 Eu1 Eu2 42.36(4) . . ?
O5 Eu1 O1 132.97(6) . . ?
O5 Eu1 N3 106.65(7) . . ?
O5 Eu1 N5 65.85(6) . . ?
O5 Eu1 C19 85.02(6) . . ?
O7 Eu1 Eu2 107.34(5) . 2_776 ?
O7 Eu1 Eu2 169.92(5) . . ?
O7 Eu1 O1 83.07(6) . . ?
O7 Eu1 O3 142.61(6) . . ?
O7 Eu1 O5 143.46(6) . . ?
O7 Eu1 O8 73.00(6) . . ?
O7 Eu1 O11 127.09(6) . . ?
O7 Eu1 N3 81.21(7) . . ?
O7 Eu1 N5 81.79(7) . . ?
O7 Eu1 C19 121.50(6) . . ?
O8 Eu1 Eu2 100.74(5) . 2_776 ?
O8 Eu1 Eu2 103.35(4) . . ?
O8 Eu1 O1 117.68(6) . . ?
O8 Eu1 O3 144.37(6) . . ?
O8 Eu1 O5 82.40(6) . . ?
O8 Eu1 N3 144.97(7) . . ?
O8 Eu1 N5 75.35(7) . . ?
O8 Eu1 C19 165.48(6) . . ?
O11 Eu1 Eu2 42.90(4) . . ?
O11 Eu1 Eu2 34.92(4) . 2_776 ?
O11 Eu1 O1 69.92(6) . . ?
O11 Eu1 O3 74.09(6) . . ?
O11 Eu1 O5 72.75(6) . . ?
O11 Eu1 O8 80.53(6) . . ?
O11 Eu1 N3 134.47(6) . . ?
O11 Eu1 N5 134.11(6) . . ?
O11 Eu1 C19 88.85(6) . . ?
N3 Eu1 Eu2 109.45(5) . 2_776 ?
N3 Eu1 Eu2 105.69(5) . . ?
N3 Eu1 N5 77.88(7) . . ?
N3 Eu1 C19 46.76(7) . . ?
N5 Eu1 Eu2 106.64(5) . . ?
N5 Eu1 Eu2 168.81(5) . 2_776 ?
N5 Eu1 C19 105.95(7) . . ?
C19 Eu1 Eu2 75.17(4) . 2_776 ?
C19 Eu1 Eu2 62.25(4) . . ?
Eu1 Eu2 Eu1 116.331(6) . 2_776 ?
Eu1 Eu2 Eu2 54.256(5) 2_776 2_776 ?
Eu1 Eu2 Eu2 62.075(6) . 2_776 ?
O1 Eu2 Eu1 35.88(4) 2_776 2_776 ?
O1 Eu2 Eu1 137.88(4) 2_776 . ?
O1 Eu2 Eu2 82.70(4) 2_776 2_776 ?
O1 Eu2 O3 146.26(6) 2_776 . ?
O1 Eu2 O5 141.65(6) 2_776 . ?
O1 Eu2 O9 80.48(6) 2_776 . ?
O1 Eu2 O11 69.83(6) 2_776 2_776 ?
O1 Eu2 O11 97.56(6) 2_776 . ?
O1 Eu2 N1 65.80(6) 2_776 2_776 ?
O1 Eu2 C2 21.52(6) 2_776 2_776 ?
O3 Eu2 Eu1 110.41(4) . 2_776 ?
O3 Eu2 Eu1 41.67(4) . . ?
O3 Eu2 Eu2 70.56(4) . 2_776 ?
O3 Eu2 O5 66.29(6) . . ?
O3 Eu2 O11 76.46(6) . 2_776 ?
O3 Eu2 O11 72.07(6) . . ?
O3 Eu2 N1 135.99(6) . 2_776 ?
O3 Eu2 C2 165.68(6) . 2_776 ?
O5 Eu2 Eu1 41.88(4) . . ?
O5 Eu2 Eu1 152.26(4) . 2_776 ?
O5 Eu2 Eu2 101.44(4) . 2_776 ?
O5 Eu2 O11 70.30(6) . . ?
O5 Eu2 N1 75.87(6) . 2_776 ?
O5 Eu2 C2 121.79(6) . 2_776 ?
O9 Eu2 Eu1 129.52(5) . . ?
O9 Eu2 Eu1 112.30(5) . 2_776 ?
O9 Eu2 Eu2 161.87(5) . 2_776 ?
O9 Eu2 O3 127.56(6) . . ?
O9 Eu2 O5 87.76(6) . . ?
O9 Eu2 O11 139.64(6) . 2_776 ?
O9 Eu2 O11 142.02(6) . . ?
O9 Eu2 N1 69.93(7) . 2_776 ?
O9 Eu2 C2 66.38(6) . 2_776 ?
O10 Eu2 Eu1 121.16(5) . . ?
O10 Eu2 Eu1 88.83(5) . 2_776 ?
O10 Eu2 Eu2 116.65(5) . 2_776 ?
O10 Eu2 O1 94.15(7) . 2_776 ?
O10 Eu2 O3 80.49(6) . . ?
O10 Eu2 O5 116.52(6) . . ?
O10 Eu2 O9 71.49(6) . . ?
O10 Eu2 O11 83.75(6) . 2_776 ?
O10 Eu2 O11 145.94(6) . . ?
O10 Eu2 N1 138.80(7) . 2_776 ?
O10 Eu2 C2 103.63(7) . 2_776 ?
O11 Eu2 Eu1 90.47(4) 2_776 . ?
O11 Eu2 Eu1 40.33(4) . . ?
O11 Eu2 Eu1 33.95(4) 2_776 2_776 ?
O11 Eu2 Eu1 82.39(4) . 2_776 ?
O11 Eu2 Eu2 34.82(4) . 2_776 ?
O11 Eu2 Eu2 35.86(4) 2_776 2_776 ?
O11 Eu2 O5 132.34(6) 2_776 . ?
O11 Eu2 O11 70.68(6) 2_776 . ?
O11 Eu2 N1 74.73(6) . 2_776 ?
O11 Eu2 N1 118.06(6) 2_776 2_776 ?
O11 Eu2 C2 98.73(6) . 2_776 ?
O11 Eu2 C2 90.25(6) 2_776 2_776 ?
N1 Eu2 Eu1 94.74(5) 2_776 . ?
N1 Eu2 Eu1 92.69(5) 2_776 2_776 ?
N1 Eu2 Eu2 96.95(5) 2_776 2_776 ?
N1 Eu2 C2 46.84(6) 2_776 2_776 ?
C2 Eu2 Eu1 56.54(4) 2_776 2_776 ?
C2 Eu2 Eu1 135.00(5) 2_776 . ?
C2 Eu2 Eu2 95.55(4) 2_776 2_776 ?
Eu2 O1 Eu1 109.12(6) 2_776 . ?
C2 O1 Eu1 129.33(15) . . ?
C2 O1 Eu2 117.85(15) . 2_776 ?
C14 O2 C17 117.1(3) . . ?
Eu2 O3 Eu1 96.81(6) . . ?
C19 O3 Eu1 117.93(15) . . ?
C19 O3 Eu2 143.07(15) . . ?
C31 O4 C34 118.1(3) . . ?
Eu1 O5 Eu2 95.76(6) . . ?
C36 O5 Eu1 121.70(15) . . ?
C36 O5 Eu2 136.08(16) . . ?
C48 O6 C51 117.2(2) . . ?
C56 O7 Eu1 137.15(17) . . ?
C58 O8 Eu1 134.08(17) . . ?
C67 O9 Eu2 135.95(17) . . ?
C69 O10 Eu2 137.56(18) . . ?
Eu1 O11 Eu2 96.77(6) . . ?
Eu1 O11 Eu2 111.13(7) . 2_776 ?
Eu1 O11 H11 112.8 . . ?
Eu2 O11 Eu2 109.32(6) 2_776 . ?
Eu2 O11 H11 112.8 . . ?
Eu2 O11 H11 112.8 2_776 . ?
C1 N1 Eu2 111.67(16) . 2_776 ?
C9 N1 Eu2 127.19(17) . 2_776 ?
C9 N1 C1 118.7(2) . . ?
C10 N2 C5 117.4(3) . . ?
C18 N3 Eu1 112.36(15) . . ?
C26 N3 Eu1 126.70(18) . . ?
C26 N3 C18 118.2(2) . . ?
C27 N4 C22 118.9(2) . . ?
C35 N5 Eu1 115.08(16) . . ?
C43 N5 Eu1 126.54(18) . . ?
C43 N5 C35 118.3(2) . . ?
C44 N6 C39 119.2(2) . . ?
N1 C1 C2 117.0(2) . . ?
N1 C1 C6 121.9(2) . . ?
C6 C1 C2 121.0(2) . . ?
O1 C2 Eu2 40.63(11) . 2_776 ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 123.1(2) . . ?
C1 C2 Eu2 82.14(14) . 2_776 ?
C3 C2 Eu2 154.72(19) . 2_776 ?
C3 C2 C1 117.7(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
N2 C5 C6 117.9(2) . . ?
C4 C5 N2 123.6(2) . . ?
C4 C5 C6 118.5(2) . . ?
C1 C6 C5 119.3(2) . . ?
C7 C6 C1 117.2(2) . . ?
C7 C6 C5 123.4(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C11 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 C16 118.6(3) . . ?
C16 C11 C10 122.0(3) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
O2 C14 C13 124.4(3) . . ?
O2 C14 C15 115.3(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 116.9(2) . . ?
N3 C18 C23 122.0(2) . . ?
C23 C18 C19 121.1(2) . . ?
O3 C19 Eu1 40.95(11) . . ?
O3 C19 C18 118.3(2) . . ?
O3 C19 C20 124.4(2) . . ?
C18 C19 Eu1 81.00(14) . . ?
C20 C19 Eu1 155.71(18) . . ?
C20 C19 C18 117.3(2) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
N4 C22 C23 117.3(2) . . ?
C21 C22 N4 124.0(2) . . ?
C21 C22 C23 118.6(2) . . ?
C18 C23 C22 119.5(2) . . ?
C24 C23 C18 117.3(2) . . ?
C24 C23 C22 123.2(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
N3 C26 C25 123.5(3) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N4 C27 H27 118.8 . . ?
N4 C27 C28 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 119.8(3) . . ?
C33 C28 C27 121.8(2) . . ?
C33 C28 C29 118.3(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
O4 C31 C30 115.6(3) . . ?
O4 C31 C32 124.1(3) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 117.5(2) . . ?
N5 C35 C40 121.9(2) . . ?
C40 C35 C36 120.6(2) . . ?
O5 C36 C35 119.2(2) . . ?
O5 C36 C37 123.3(2) . . ?
C37 C36 C35 117.5(2) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
N6 C39 C40 116.9(2) . . ?
C38 C39 N6 124.8(3) . . ?
C38 C39 C40 118.3(2) . . ?
C35 C40 C39 119.9(2) . . ?
C41 C40 C35 117.4(2) . . ?
C41 C40 C39 122.6(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(3) . . ?
C43 C42 H42 120.5 . . ?
N5 C43 C42 123.4(3) . . ?
N5 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
N6 C44 H44 119.2 . . ?
N6 C44 C45 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 120.4(3) . . ?
C50 C45 C44 121.3(3) . . ?
C50 C45 C46 118.3(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
O6 C48 C47 115.3(3) . . ?
O6 C48 C49 124.5(3) . . ?
C49 C48 C47 120.1(3) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(3) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 121.5(3) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 109.4(2) . . ?
C53 C52 C55 108.8(2) . . ?
C53 C52 C56 113.3(2) . . ?
C55 C52 C54 109.6(2) . . ?
C56 C52 C54 105.8(2) . . ?
C56 C52 C55 109.9(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O7 C56 C52 115.1(2) . . ?
O7 C56 C57 123.4(2) . . ?
C57 C56 C52 121.5(2) . . ?
C56 C57 H57 117.7 . . ?
C56 C57 C58 124.5(2) . . ?
C58 C57 H57 117.7 . . ?
O8 C58 C57 124.2(2) . . ?
O8 C58 C59 115.1(2) . . ?
C57 C58 C59 120.7(2) . . ?
C60 C59 C58 109.7(2) . . ?
C60 C59 C61 109.6(3) . . ?
C60 C59 C62 109.4(3) . . ?
C61 C59 C58 105.6(2) . . ?
C62 C59 C58 113.5(3) . . ?
C62 C59 C61 109.0(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 108.5(5) . . ?
C65 C63 C66 110.0(5) . . ?
C65 C63 C67 111.7(3) . . ?
C66 C63 C64 103.9(5) . . ?
C66 C63 C67 115.3(3) . . ?
C64' C63 C65' 112.6(9) . . ?
C64' C63 C66' 109.1(10) . . ?
C64' C63 C67 108.5(5) . . ?
C65' C63 C66' 109.1(8) . . ?
C65' C63 C67 109.6(4) . . ?
C66' C63 C67 107.8(4) . . ?
C67 C63 C64 106.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64' H64D 109.5 . . ?
C63 C64' H64E 109.5 . . ?
C63 C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C63 C65' H65D 109.5 . . ?
C63 C65' H65E 109.5 . . ?
C63 C65' H65F 109.5 . . ?
H65D C65' H65E 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C63 C66' H66D 109.5 . . ?
C63 C66' H66E 109.5 . . ?
C63 C66' H66F 109.5 . . ?
H66D C66' H66E 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
O9 C67 C63 117.0(2) . . ?
O9 C67 C68 123.7(3) . . ?
C68 C67 C63 119.2(2) . . ?
C67 C68 H68 117.7 . . ?
C69 C68 C67 124.6(3) . . ?
C69 C68 H68 117.7 . . ?
O10 C69 C68 124.5(3) . . ?
O10 C69 C70 115.2(2) . . ?
C68 C69 C70 120.3(2) . . ?
C69 C70 C71 108.5(2) . . ?
C69 C70 C73 113.2(2) . . ?
C71 C70 C73 109.0(2) . . ?
C72 C70 C69 108.2(2) . . ?
C72 C70 C71 109.1(3) . . ?
C72 C70 C73 108.8(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 C75 177.2(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O12 H12A 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
O12 C76 H76A 107.5 . . ?
O12 C76 H76B 107.5 . . ?
C77 C76 O12 119.2(8) . . ?
C77 C76 H76A 107.5 . . ?
C77 C76 H76B 107.5 . . ?
H76A C76 H76B 107.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O7 0.95 2.61 3.401(3) 140.5 .
C9 H9 O5 0.95 2.51 3.088(3) 119.1 2_776
C20 H20 O10 0.95 2.64 3.293(3) 126.6 .
C37 H37 O9 0.95 2.34 3.183(3) 147.1 .

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
Eu1 O1 C2 Eu2 -155.7(2) . . . 2_776 ?
Eu1 O1 C2 C1 -128.7(2) . . . . ?
Eu1 O1 C2 C3 50.4(3) . . . . ?
Eu1 O3 C19 C18 -27.1(3) . . . . ?
Eu1 O3 C19 C20 153.7(2) . . . . ?
Eu1 O5 C36 C35 -7.6(3) . . . . ?
Eu1 O5 C36 C37 173.10(19) . . . . ?
Eu1 O7 C56 C52 168.18(17) . . . . ?
Eu1 O7 C56 C57 -9.5(4) . . . . ?
Eu1 O8 C58 C57 -23.1(4) . . . . ?
Eu1 O8 C58 C59 155.62(19) . . . . ?
Eu1 N3 C18 C19 20.2(3) . . . . ?
Eu1 N3 C18 C23 -159.5(2) . . . . ?
Eu1 N3 C26 C25 159.9(2) . . . . ?
Eu1 N5 C35 C36 5.4(3) . . . . ?
Eu1 N5 C35 C40 -174.23(19) . . . . ?
Eu1 N5 C43 C42 176.1(2) . . . . ?
Eu1 C19 C20 C21 -134.3(4) . . . . ?
Eu2 O1 C2 C1 27.1(3) 2_776 . . . ?
Eu2 O1 C2 C3 -153.9(2) 2_776 . . . ?
Eu2 O3 C19 Eu1 -158.2(3) . . . . ?
Eu2 O3 C19 C18 174.69(18) . . . . ?
Eu2 O3 C19 C20 -4.6(4) . . . . ?
Eu2 O5 C36 C35 -151.81(18) . . . . ?
Eu2 O5 C36 C37 28.9(4) . . . . ?
Eu2 O9 C67 C63 166.11(18) . . . . ?
Eu2 O9 C67 C68 -13.1(4) . . . . ?
Eu2 O10 C69 C68 10.0(5) . . . . ?
Eu2 O10 C69 C70 -169.89(18) . . . . ?
Eu2 N1 C1 C2 -17.7(3) 2_776 . . . ?
Eu2 N1 C1 C6 161.1(2) 2_776 . . . ?
Eu2 N1 C9 C8 -160.6(2) 2_776 . . . ?
Eu2 C2 C3 C4 139.6(3) 2_776 . . . ?
O1 C2 C3 C4 -178.2(3) . . . . ?
O2 C14 C15 C16 -177.9(3) . . . . ?
O3 C19 C20 C21 -179.3(2) . . . . ?
O4 C31 C32 C33 -179.7(3) . . . . ?
O5 C36 C37 C38 -177.2(2) . . . . ?
O6 C48 C49 C50 -180.0(3) . . . . ?
O7 C56 C57 C58 11.6(4) . . . . ?
O8 C58 C59 C60 49.0(3) . . . . ?
O8 C58 C59 C61 -69.1(3) . . . . ?
O8 C58 C59 C62 171.6(3) . . . . ?
O9 C67 C68 C69 -0.2(5) . . . . ?
O10 C69 C70 C71 -62.7(3) . . . . ?
O10 C69 C70 C72 55.6(3) . . . . ?
O10 C69 C70 C73 176.2(3) . . . . ?
N1 C1 C2 Eu2 13.2(2) . . . 2_776 ?
N1 C1 C2 O1 -4.2(4) . . . . ?
N1 C1 C2 C3 176.7(2) . . . . ?
N1 C1 C6 C5 -175.8(2) . . . . ?
N1 C1 C6 C7 2.2(4) . . . . ?
N2 C5 C6 C1 179.0(2) . . . . ?
N2 C5 C6 C7 1.1(4) . . . . ?
N2 C10 C11 C12 -175.1(3) . . . . ?
N2 C10 C11 C16 4.6(4) . . . . ?
N3 C18 C19 Eu1 -14.8(2) . . . . ?
N3 C18 C19 O3 2.8(3) . . . . ?
N3 C18 C19 C20 -177.9(2) . . . . ?
N3 C18 C23 C22 175.7(2) . . . . ?
N3 C18 C23 C24 -4.1(4) . . . . ?
N4 C22 C23 C18 -179.9(2) . . . . ?
N4 C22 C23 C24 -0.1(4) . . . . ?
N4 C27 C28 C29 158.8(3) . . . . ?
N4 C27 C28 C33 -17.7(4) . . . . ?
N5 C35 C36 O5 0.9(3) . . . . ?
N5 C35 C36 C37 -179.7(2) . . . . ?
N5 C35 C40 C39 175.6(2) . . . . ?
N5 C35 C40 C41 -3.0(4) . . . . ?
N6 C39 C40 C35 -178.1(2) . . . . ?
N6 C39 C40 C41 0.3(4) . . . . ?
N6 C44 C45 C46 169.6(3) . . . . ?
N6 C44 C45 C50 -8.1(4) . . . . ?
C1 N1 C9 C8 -0.1(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C7 C8 0.1(4) . . . . ?
C2 C1 C6 C5 3.0(4) . . . . ?
C2 C1 C6 C7 -178.9(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 N2 179.7(3) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C5 N2 C10 C11 -177.2(3) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C6 C1 C2 Eu2 -165.6(2) . . . 2_776 ?
C6 C1 C2 O1 177.0(2) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C7 C8 C9 -2.3(4) . . . . ?
C7 C8 C9 N1 2.3(4) . . . . ?
C9 N1 C1 C2 178.9(2) . . . . ?
C9 N1 C1 C6 -2.3(4) . . . . ?
C10 N2 C5 C4 42.5(4) . . . . ?
C10 N2 C5 C6 -139.2(3) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C11 C16 C15 -179.6(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C13 C14 O2 178.5(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?
C17 O2 C14 C13 -0.7(4) . . . . ?
C17 O2 C14 C15 179.0(3) . . . . ?
C18 N3 C26 C25 0.1(4) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C18 C23 C24 C25 1.9(4) . . . . ?
C19 C18 C23 C22 -4.0(4) . . . . ?
C19 C18 C23 C24 176.2(2) . . . . ?
C19 C20 C21 C22 -2.5(4) . . . . ?
C20 C21 C22 N4 -176.7(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C18 3.0(4) . . . . ?
C21 C22 C23 C24 -177.2(3) . . . . ?
C22 N4 C27 C28 179.2(2) . . . . ?
C22 C23 C24 C25 -177.9(3) . . . . ?
C23 C18 C19 Eu1 164.9(2) . . . . ?
C23 C18 C19 O3 -177.6(2) . . . . ?
C23 C18 C19 C20 1.8(4) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 N3 -2.2(5) . . . . ?
C26 N3 C18 C19 -177.1(2) . . . . ?
C26 N3 C18 C23 3.2(4) . . . . ?
C27 N4 C22 C21 -48.2(4) . . . . ?
C27 N4 C22 C23 134.8(3) . . . . ?
C27 C28 C29 C30 -176.0(3) . . . . ?
C27 C28 C33 C32 176.3(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C29 C28 C33 C32 -0.3(5) . . . . ?
C29 C30 C31 O4 -179.9(3) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C34 O4 C31 C30 176.3(3) . . . . ?
C34 O4 C31 C32 -4.5(5) . . . . ?
C35 N5 C43 C42 -1.1(4) . . . . ?
C35 C36 C37 C38 3.5(4) . . . . ?
C35 C40 C41 C42 0.5(5) . . . . ?
C36 C35 C40 C39 -4.1(4) . . . . ?
C36 C35 C40 C41 177.4(3) . . . . ?
C36 C37 C38 C39 -2.7(4) . . . . ?
C37 C38 C39 N6 -178.3(3) . . . . ?
C37 C38 C39 C40 -1.5(4) . . . . ?
C38 C39 C40 C35 4.8(4) . . . . ?
C38 C39 C40 C41 -176.7(3) . . . . ?
C39 N6 C44 C45 178.2(3) . . . . ?
C39 C40 C41 C42 -178.0(3) . . . . ?
C40 C35 C36 O5 -179.5(2) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
C40 C41 C42 C43 1.5(5) . . . . ?
C41 C42 C43 N5 -1.3(5) . . . . ?
C43 N5 C35 C36 -177.1(2) . . . . ?
C43 N5 C35 C40 3.3(4) . . . . ?
C44 N6 C39 C38 -38.7(4) . . . . ?
C44 N6 C39 C40 144.4(3) . . . . ?
C44 C45 C46 C47 -178.9(3) . . . . ?
C44 C45 C50 C49 179.4(3) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C46 C45 C50 C49 1.6(5) . . . . ?
C46 C47 C48 O6 -179.4(3) . . . . ?
C46 C47 C48 C49 1.5(5) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C45 -0.6(5) . . . . ?
C50 C45 C46 C47 -1.1(5) . . . . ?
C51 O6 C48 C47 176.3(3) . . . . ?
C51 O6 C48 C49 -4.7(4) . . . . ?
C52 C56 C57 C58 -165.9(3) . . . . ?
C53 C52 C56 O7 165.2(2) . . . . ?
C53 C52 C56 C57 -17.1(4) . . . . ?
C54 C52 C56 O7 -74.9(3) . . . . ?
C54 C52 C56 C57 102.8(3) . . . . ?
C55 C52 C56 O7 43.3(3) . . . . ?
C55 C52 C56 C57 -139.0(3) . . . . ?
C56 C57 C58 O8 4.3(5) . . . . ?
C56 C57 C58 C59 -174.4(3) . . . . ?
C57 C58 C59 C60 -132.2(3) . . . . ?
C57 C58 C59 C61 109.7(3) . . . . ?
C57 C58 C59 C62 -9.6(4) . . . . ?
C63 C67 C68 C69 -179.4(3) . . . . ?
C64 C63 C67 O9 -77.4(5) . . . . ?
C64 C63 C67 C68 101.9(5) . . . . ?
C65 C63 C67 O9 41.2(5) . . . . ?
C65 C63 C67 C68 -139.6(5) . . . . ?
C66 C63 C67 O9 167.7(5) . . . . ?
C66 C63 C67 C68 -13.0(5) . . . . ?
C64' C63 C67 O9 -120.9(9) . . . . ?
C64' C63 C67 C68 58.4(9) . . . . ?
C65' C63 C67 O9 2.4(7) . . . . ?
C65' C63 C67 C68 -178.3(7) . . . . ?
C66' C63 C67 O9 121.1(8) . . . . ?
C66' C63 C67 C68 -59.6(8) . . . . ?
C67 C68 C69 O10 2.0(5) . . . . ?
C67 C68 C69 C70 -178.1(3) . . . . ?
C68 C69 C70 C71 117.4(3) . . . . ?
C68 C69 C70 C72 -124.3(3) . . . . ?
C68 C69 C70 C73 -3.7(4) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1544677'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H54 N6 O11 Yb2), 2.5(C2 H3 N)'
_chemical_formula_sum            'C127 H115.50 N14.50 O22 Yb4'
_chemical_formula_weight         2888.99
_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'
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'
Yb Yb -0.3850 5.5486 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9945(6)
_cell_length_b                   19.7881(6)
_cell_length_c                   20.2867(7)
_cell_angle_alpha                76.9190(10)
_cell_angle_beta                 72.8040(10)
_cell_angle_gamma                87.3730(10)
_cell_volume                     5973.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.447
_cell_measurement_theta_min      2.897
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2870
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14201
_reflns_number_total             20970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1547
_refine_ls_number_reflns         20970
_refine_ls_number_restraints     1044
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.032
_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)+(0.0446P)²+36.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13-C124
 1.1 with sigma of 0.02
 C124-C123
 1.5 with sigma of 0.02
 C128-N14
 1.1 with sigma of 0.02
 C128-C127
 1.5 with sigma of 0.02
 O22-H22
 0.85 with sigma of 0.02
 H11-O11
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N13 \\sim C124 \\sim C123: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C127 \\sim C128 \\sim N14: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: C128(0.5) C127(0.5) H12J(0.5) H12K(0.5) H12L(0.5) N14(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C78(H78), C89(H89), C71(H71), C72(H72), C105(H105), C106(H106), C50(H50),
 C88(H88), C95(H95), C33(H33), C11(H11A), C45(H45), C32(H32), C27(H27),
 C110(H110), C77(H77), C34(H34), C51(H51), C49(H49), C93(H93), C111(H111),
 C8(H8), C10(H10), C25(H25), C44(H44), C3(H3), C102(H102), C28(H28), C67(H67),
 C4(H4), C69(H69), C59(H59), C120(H120), C64(H64), C15(H15), C7(H7), C16(H16),
 C94(H94), C42(H42), C112(H112), C101(H101), C76(H76), C115(H115), C65(H65),
 C68(H68), C6(H6), C103(H103), C86(H86), C17(H17), C54(H54), C38(H38), C40(H40),
  C41(H41), C21(H21), C84(H84), C99(H99), C37(H37), C23(H23), C20(H20),
 C85(H85), C98(H98), C82(H82), C81(H81), C24(H24)
5.b Idealised Me refined as rotating group:
 C113(H11B,H11C,H11D), C61(H61A,H61B,H61C), C118(H11E,H11F,H11G), C62(H62A,
 H62B,H62C), C57(H57A,H57B,H57C), C117(H11H,H11I,H11J), C52(H52A,H52B,H52C),
 C122(H12A,H12B,H12C), C56(H56A,H56B,H56C), C1(H1A,H1B,H1C), C35(H35A,H35B,
 H35C), C96(H96A,H96B,H96C), C18(H18A,H18B,H18C), C79(H79A,H79B,H79C),
 C125(H12D,H12E,H12F), C123(H12G,H12H,H12I), C127(H12J,H12K,H12L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Yb1 Yb 0.96247(2) 0.42128(2) 0.47738(2) 0.02980(10) Uani 1 1 d . . . . .
Yb2 Yb 1.02778(2) 0.56571(2) 0.34095(2) 0.03056(10) Uani 1 1 d . . . . .
Yb3 Yb 0.37889(2) 1.00338(2) 0.01197(2) 0.03178(10) Uani 1 1 d . . . . .
Yb4 Yb 0.49910(2) 0.89673(2) -0.09486(2) 0.03273(10) Uani 1 1 d . . . . .
O15 O 0.6164(4) 0.8925(3) -0.0456(3) 0.0364(14) Uani 1 1 d . . . . .
O2 O 1.0130(4) 0.4461(3) 0.3522(3) 0.0350(13) Uani 1 1 d . . . . .
O9 O 0.9364(4) 0.3144(3) 0.4644(3) 0.0429(15) Uani 1 1 d . . . . .
O8 O 1.1695(4) 0.5365(3) 0.3006(3) 0.0436(15) Uani 1 1 d . . . . .
O20 O 0.5934(4) 0.8405(3) -0.1692(3) 0.0423(15) Uani 1 1 d . . . . .
O17 O 0.4213(4) 0.8862(3) 0.0223(3) 0.0335(13) Uani 1 1 d . . . . .
O22 O 0.5161(4) 1.0001(3) -0.0682(3) 0.0327(13) Uani 1 1 d D . . . .
O6 O 0.8983(3) 0.5198(3) 0.4238(3) 0.0314(13) Uani 1 1 d . . . . .
O18 O 0.3003(4) 0.9584(3) 0.1270(3) 0.0433(15) Uani 1 1 d . . . . .
O7 O 1.0930(4) 0.6616(3) 0.2624(3) 0.0398(14) Uani 1 1 d . . . . .
O21 O 0.5395(4) 0.9757(3) -0.1999(3) 0.0473(16) Uani 1 1 d . . . . .
O4 O 1.0119(4) 0.6393(3) 0.4195(3) 0.0324(13) Uani 1 1 d . . . . .
O10 O 0.8202(4) 0.3933(3) 0.5408(3) 0.0375(14) Uani 1 1 d . . . . .
O13 O 0.3655(4) 0.9547(3) -0.0802(3) 0.0410(15) Uani 1 1 d . . . . .
C78 C 0.4121(7) 0.8040(5) -0.1860(5) 0.049(2) Uani 1 1 d . . . . .
H78 H 0.463088 0.779096 -0.187488 0.059 Uiso 1 1 calc R . . . .
N6 N 0.8995(4) 0.6320(3) 0.3208(3) 0.0319(16) Uani 1 1 d . . . . .
O12 O -0.1306(5) 0.9077(4) -0.4065(4) 0.0624(19) Uani 1 1 d . . . . .
N4 N 0.8939(4) 0.6423(3) 0.5445(3) 0.0327(16) Uani 1 1 d . . . . .
O11 O 1.0650(4) 0.5107(3) 0.4399(3) 0.0297(12) Uani 1 1 d D . . . .
O1 O 1.0086(6) 0.1779(4) -0.1168(4) 0.079(2) Uani 1 1 d . . . . .
C90 C 0.6521(5) 0.8380(4) -0.0116(4) 0.0332(19) Uani 1 1 d . . . . .
C89 C 0.6917(6) 0.7841(5) -0.0408(5) 0.046(2) Uani 1 1 d . . . . .
H89 H 0.698347 0.785548 -0.088228 0.055 Uiso 1 1 calc R . . . .
C46 C 0.8298(5) 0.5595(4) 0.4347(4) 0.0309(19) Uani 1 1 d . . . . .
N5 N 0.6139(5) 0.6969(4) 0.4557(4) 0.0382(17) Uani 1 1 d . . . . .
N7 N 0.1326(5) 0.9066(4) -0.2238(4) 0.0460(19) Uani 1 1 d . . . . .
C87 C 0.7123(6) 0.7204(5) 0.0701(5) 0.047(2) Uani 1 1 d . . . . .
C113 C 0.2037(8) 0.9328(6) 0.2428(5) 0.073(3) Uani 1 1 d . . . . .
H11B H 0.232961 0.889335 0.247550 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.141545 0.924652 0.261566 0.109 Uiso 1 1 calc GR . . . .
H11D H 0.222287 0.961534 0.268399 0.109 Uiso 1 1 calc GR . . . .
O19 O 0.2384(4) 1.0329(3) 0.0217(3) 0.0464(16) Uani 1 1 d . . . . .
N8 N 0.3978(5) 0.8544(4) -0.1519(4) 0.0395(18) Uani 1 1 d . . . . .
C48 C 0.7540(5) 0.6635(4) 0.3875(4) 0.0301(18) Uani 1 1 d . . . . .
C71 C 0.1763(6) 0.9734(5) -0.1496(5) 0.048(2) Uani 1 1 d . . . . .
H71 H 0.128169 1.001695 -0.149229 0.057 Uiso 1 1 calc R . . . .
C72 C 0.2340(6) 0.9843(5) -0.1124(5) 0.049(2) Uani 1 1 d . . . . .
H72 H 0.222268 1.019109 -0.087044 0.059 Uiso 1 1 calc R . . . .
C105 C 0.4321(6) 0.7673(5) 0.1868(5) 0.041(2) Uani 1 1 d . . . . .
H105 H 0.420755 0.766907 0.234615 0.050 Uiso 1 1 calc R . . . .
N12 N 0.4836(5) 0.7751(4) -0.0278(4) 0.0375(17) Uani 1 1 d . . . . .
N10 N 0.6175(4) 0.8926(4) 0.0863(4) 0.0358(17) Uani 1 1 d . . . . .
N9 N 0.7366(5) 0.6626(4) 0.1163(4) 0.053(2) Uani 1 1 d . . . . .
C106 C 0.4150(6) 0.8270(5) 0.1409(5) 0.042(2) Uani 1 1 d . . . . .
H106 H 0.391292 0.865205 0.158930 0.051 Uiso 1 1 calc R . . . .
C50 C 0.8256(5) 0.7289(4) 0.2708(4) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.825211 0.763305 0.231157 0.043 Uiso 1 1 calc R . . . .
C109 C 0.4783(6) 0.7088(4) 0.0904(5) 0.038(2) Uani 1 1 d . . . . .
O16 O 0.5934(6) 0.4026(4) 0.4246(5) 0.091(3) Uani 1 1 d . . . . .
C108 C 0.4636(6) 0.7695(4) 0.0436(4) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.8363(6) 0.7516(4) 0.4946(4) 0.035(2) Uani 1 1 d . . . . .
C104 C 0.4656(6) 0.7091(5) 0.1623(5) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.7803(5) 0.8598(4) 0.4383(4) 0.048(2) Uani 1 1 d . . . . .
C60 C 0.7806(6) 0.3351(5) 0.5726(5) 0.041(2) Uani 1 1 d . . . . .
C88 C 0.7222(6) 0.7273(5) 0.0000(5) 0.049(2) Uani 1 1 d . . . . .
H88 H 0.750489 0.692547 -0.021860 0.059 Uiso 1 1 calc R . . . .
O5 O 0.2712(6) 0.8741(5) 0.5286(4) 0.091(3) Uani 1 1 d . . . . .
N11 N 0.4854(5) 0.6462(4) 0.2045(4) 0.0446(19) Uani 1 1 d . . . . .
C47 C 0.8268(5) 0.6191(4) 0.3805(4) 0.0282(18) Uani 1 1 d . . . . .
C92 C 0.6769(6) 0.7765(5) 0.1013(5) 0.038(2) Uani 1 1 d . . . . .
C95 C 0.6088(6) 0.8902(5) 0.1533(5) 0.042(2) Uani 1 1 d . . . . .
H95 H 0.586142 0.928509 0.171476 0.051 Uiso 1 1 calc R . . . .
N1 N 1.0373(6) 0.3458(4) 0.1106(4) 0.051(2) Uani 1 1 d . . . . .
C33 C 0.7668(6) 0.6898(5) 0.6128(5) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.722376 0.685244 0.655284 0.054 Uiso 1 1 calc R . . . .
C14 C 1.0308(6) 0.4414(5) 0.1691(5) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.8447(6) 0.8071(4) 0.4341(5) 0.038(2) Uani 1 1 d . . . . .
C74 C 0.3230(6) 0.8912(5) -0.1505(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 1.0269(5) 0.5373(4) 0.2283(4) 0.0424(18) Uani 1 1 d . . . . .
C53 C 1.1704(6) 0.6794(5) 0.2237(5) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.8971(6) 0.6972(4) 0.4886(4) 0.034(2) Uani 1 1 d . . . . .
C11 C 1.0253(7) 0.3501(5) 0.2974(5) 0.049(2) Uani 1 1 d . . . . .
H11A H 1.023883 0.318434 0.339276 0.059 Uiso 1 1 calc R . . . .
C61 C 0.6960(7) 0.3367(6) 0.6291(5) 0.058(3) Uani 1 1 d . . . . .
H61A H 0.707328 0.333123 0.673600 0.087 Uiso 1 1 calc GR . . . .
H61B H 0.658976 0.298443 0.632410 0.087 Uiso 1 1 calc GR . . . .
H61C H 0.667331 0.379501 0.617346 0.087 Uiso 1 1 calc GR . . . .
C45 C 0.7588(5) 0.5482(4) 0.4957(4) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.758102 0.509362 0.531696 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7705(6) 0.7463(4) 0.5582(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.729209 0.780860 0.563829 0.050 Uiso 1 1 calc R . . . .
C27 C 0.9142(6) 0.8086(4) 0.3744(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.922237 0.846779 0.336540 0.051 Uiso 1 1 calc R . . . .
C91 C 0.6497(5) 0.8354(4) 0.0598(4) 0.0327(19) Uani 1 1 d . . . . .
C119 C 0.6512(6) 0.8595(5) -0.2285(5) 0.050(2) Uani 1 1 d . . . . .
C110 C 0.5064(6) 0.6508(5) 0.0609(5) 0.049(2) Uani 1 1 d . . . . .
H110 H 0.514822 0.608973 0.089767 0.059 Uiso 1 1 calc R . . . .
C77 C 0.3552(7) 0.7852(5) -0.2203(5) 0.052(3) Uani 1 1 d . . . . .
H77 H 0.367949 0.748469 -0.243013 0.062 Uiso 1 1 calc R . . . .
C34 C 0.8311(6) 0.6389(4) 0.6037(4) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.828828 0.601341 0.641283 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6852(5) 0.6509(4) 0.4521(4) 0.0335(19) Uani 1 1 d . . . . .
C51 C 0.8974(6) 0.6870(4) 0.2704(5) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.947452 0.698298 0.232042 0.044 Uiso 1 1 calc R . . . .
C49 C 0.7552(6) 0.7191(4) 0.3305(4) 0.038(2) Uani 1 1 d . . . . .
H49 H 0.708472 0.749177 0.333038 0.045 Uiso 1 1 calc R . . . .
C93 C 0.6675(6) 0.7770(5) 0.1726(5) 0.050(3) Uani 1 1 d . . . . .
H93 H 0.685565 0.739358 0.201490 0.060 Uiso 1 1 calc R . . . .
C58 C 0.8895(7) 0.2636(5) 0.5062(5) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.9634(6) 0.6966(4) 0.4242(4) 0.034(2) Uani 1 1 d . . . . .
C55 C 1.2378(6) 0.5660(5) 0.2549(5) 0.047(2) Uani 1 1 d . . . . .
C111 C 0.5212(7) 0.6555(5) -0.0095(5) 0.050(2) Uani 1 1 d . . . . .
H111 H 0.537925 0.616895 -0.028889 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9874(7) 0.2959(5) 0.1149(5) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.946947 0.277226 0.158145 0.061 Uiso 1 1 calc R . . . .
C75 C 0.2633(6) 0.8776(5) -0.1859(5) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.9916(6) 0.2670(5) 0.0538(5) 0.045(2) Uani 1 1 d . . . . .
C10 C 1.0303(7) 0.3257(5) 0.2369(5) 0.056(3) Uani 1 1 d . . . . .
H10 H 1.033723 0.278076 0.240071 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7561(6) 0.8836(5) 0.3834(5) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.782143 0.865038 0.344087 0.058 Uiso 1 1 calc R . . . .
C118 C 0.7093(8) 0.8032(6) -0.2545(6) 0.071(3) Uani 1 1 d . . . . .
H11E H 0.745983 0.787594 -0.224408 0.107 Uiso 1 1 calc GR . . . .
H11F H 0.745226 0.821014 -0.302052 0.107 Uiso 1 1 calc GR . . . .
H11G H 0.673844 0.764962 -0.253685 0.107 Uiso 1 1 calc GR . . . .
C44 C 0.6884(6) 0.5933(4) 0.5047(4) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.642965 0.584401 0.546790 0.045 Uiso 1 1 calc R . . . .
C3 C 1.0584(7) 0.2596(5) -0.0676(5) 0.056(3) Uani 1 1 d . . . . .
H3 H 1.100308 0.275090 -0.110938 0.068 Uiso 1 1 calc R . . . .
C102 C 0.5445(7) 0.4603(5) 0.3316(6) 0.059(3) Uani 1 1 d . . . . .
H102 H 0.538278 0.417284 0.322158 0.071 Uiso 1 1 calc R . . . .
C28 C 0.9735(6) 0.7540(4) 0.3692(5) 0.041(2) Uani 1 1 d . . . . .
H28 H 1.020013 0.756595 0.328231 0.049 Uiso 1 1 calc R . . . .
C67 C 0.0015(7) 0.8790(5) -0.2864(5) 0.053(3) Uani 1 1 d . . . . .
H67 H 0.014257 0.841857 -0.253820 0.064 Uiso 1 1 calc R . . . .
C73 C 0.3075(6) 0.9452(5) -0.1122(4) 0.038(2) Uani 1 1 d . . . . .
C107 C 0.4325(5) 0.8304(4) 0.0692(4) 0.034(2) Uani 1 1 d . . . . .
C4 C 1.0540(7) 0.2886(5) -0.0113(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 1.093961 0.323636 -0.016891 0.060 Uiso 1 1 calc R . . . .
C69 C 0.0990(6) 0.9562(5) -0.2586(5) 0.046(2) Uani 1 1 d . . . . .
H69 H 0.113893 1.001434 -0.259928 0.056 Uiso 1 1 calc R . . . .
C59 C 0.8140(7) 0.2719(5) 0.5578(5) 0.053(3) Uani 1 1 d . . . . .
H59 H 0.782346 0.231874 0.585356 0.063 Uiso 1 1 calc R . . . .
C114 C 0.2259(7) 0.9687(5) 0.1661(5) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.0381(6) 0.9452(5) -0.2967(5) 0.039(2) Uani 1 1 d . . . . .
C120 C 0.6580(7) 0.9260(6) -0.2706(6) 0.062(3) Uani 1 1 d . . . . .
H120 H 0.703665 0.935402 -0.312543 0.074 Uiso 1 1 calc R . . . .
C64 C -0.0414(7) 0.9892(5) -0.3820(5) 0.054(3) Uani 1 1 d . . . . .
H64 H -0.055810 1.026218 -0.413729 0.065 Uiso 1 1 calc R . . . .
C15 C 1.0351(7) 0.4907(5) 0.1057(5) 0.058(3) Uani 1 1 d . . . . .
H15 H 1.036885 0.476267 0.064707 0.069 Uiso 1 1 calc R . . . .
C12 C 1.0226(5) 0.4200(4) 0.2965(5) 0.036(2) Uani 1 1 d . . . . .
C70 C 0.1897(6) 0.9212(5) -0.1868(5) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.9352(8) 0.1841(6) 0.0048(6) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.894412 0.149853 0.009894 0.078 Uiso 1 1 calc R . . . .
C9 C 1.0303(7) 0.3683(5) 0.1728(5) 0.052(3) Uani 1 1 d . . . . .
C16 C 1.0365(8) 0.5588(6) 0.1053(6) 0.065(3) Uani 1 1 d . . . . .
H16 H 1.040105 0.591982 0.063851 0.079 Uiso 1 1 calc R . . . .
C94 C 0.6319(6) 0.8326(5) 0.1987(5) 0.050(2) Uani 1 1 d . . . . .
H94 H 0.622906 0.832581 0.246145 0.060 Uiso 1 1 calc R . . . .
C42 C 0.5657(6) 0.7063(5) 0.5141(5) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.578958 0.684529 0.555420 0.051 Uiso 1 1 calc R . . . .
C112 C 0.5108(6) 0.7189(5) -0.0516(5) 0.045(2) Uani 1 1 d . . . . .
H112 H 0.523849 0.722014 -0.100032 0.054 Uiso 1 1 calc R . . . .
C101 C 0.5242(7) 0.5200(5) 0.2900(5) 0.058(3) Uani 1 1 d . . . . .
H101 H 0.504014 0.516900 0.252198 0.069 Uiso 1 1 calc R . . . .
C76 C 0.2807(7) 0.8220(6) -0.2197(5) 0.056(3) Uani 1 1 d . . . . .
H76 H 0.241773 0.810207 -0.241560 0.068 Uiso 1 1 calc R . . . .
C115 C 0.1629(7) 1.0109(6) 0.1430(6) 0.061(3) Uani 1 1 d . . . . .
H115 H 0.111662 1.019107 0.176368 0.073 Uiso 1 1 calc R . . . .
C121 C 0.6017(7) 0.9797(5) -0.2551(5) 0.053(3) Uani 1 1 d . . . . .
C13 C 1.0268(6) 0.4670(5) 0.2300(5) 0.043(2) Uani 1 1 d . . . . .
C65 C 0.0152(6) 0.9985(5) -0.3434(5) 0.049(2) Uani 1 1 d . . . . .
H65 H 0.038045 1.042684 -0.349901 0.058 Uiso 1 1 calc R . . . .
C2 C 0.9989(8) 0.2064(6) -0.0585(6) 0.060(3) Uani 1 1 d . . . . .
C68 C -0.0529(7) 0.8694(6) -0.3247(6) 0.061(3) Uani 1 1 d . . . . .
H68 H -0.075187 0.825091 -0.318731 0.073 Uiso 1 1 calc R . . . .
C39 C 0.4882(6) 0.7514(5) 0.5190(5) 0.047(2) Uani 1 1 d . . . . .
C63 C -0.0751(6) 0.9230(5) -0.3712(5) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.6921(7) 0.9367(5) 0.3759(6) 0.058(3) Uani 1 1 d . . . . .
C83 C 0.7641(8) 0.5421(6) 0.1528(7) 0.071(3) Uani 1 1 d . . . . .
C116 C 0.1740(7) 1.0410(5) 0.0721(6) 0.056(3) Uani 1 1 d . . . . .
C100 C 0.5329(6) 0.5842(5) 0.3030(5) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.9333(7) 0.2142(6) 0.0611(6) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.891848 0.198439 0.104667 0.076 Uiso 1 1 calc R . . . .
C103 C 0.5127(6) 0.6470(5) 0.2575(5) 0.049(2) Uani 1 1 d . . . . .
H103 H 0.520043 0.689572 0.267404 0.059 Uiso 1 1 calc R . . . .
C97 C 0.5742(8) 0.4654(6) 0.3871(6) 0.070(3) Uani 1 1 d . . . . .
C86 C 0.7424(7) 0.6033(6) 0.1033(6) 0.064(3) Uani 1 1 d . . . . .
H86 H 0.732995 0.597430 0.061865 0.077 Uiso 1 1 calc R . . . .
C17 C 1.0324(7) 0.5789(6) 0.1676(5) 0.061(3) Uani 1 1 d . . . . .
H17 H 1.033677 0.626292 0.165516 0.073 Uiso 1 1 calc R . . . .
C62 C -0.1538(8) 0.9612(7) -0.4571(6) 0.073(3) Uani 1 1 d . . . . .
H62A H -0.101648 0.982073 -0.492333 0.109 Uiso 1 1 calc GR . . . .
H62B H -0.185770 0.995813 -0.433933 0.109 Uiso 1 1 calc GR . . . .
H62C H -0.189530 0.942107 -0.479220 0.109 Uiso 1 1 calc GR . . . .
C54 C 1.2400(7) 0.6336(5) 0.2162(5) 0.056(3) Uani 1 1 d . . . . .
H54 H 1.292421 0.649983 0.182233 0.068 Uiso 1 1 calc R . . . .
C36 C 0.3402(7) 0.8309(6) 0.5297(6) 0.068(3) Uani 1 1 d . . . . .
C57 C 0.9208(9) 0.1924(5) 0.4959(7) 0.080(4) Uani 1 1 d . . . . .
H57A H 0.924544 0.188977 0.448616 0.121 Uiso 1 1 calc GR . . . .
H57B H 0.880244 0.157696 0.529250 0.121 Uiso 1 1 calc GR . . . .
H57C H 0.977484 0.185293 0.503143 0.121 Uiso 1 1 calc GR . . . .
O3 O 0.5015(7) 1.0771(6) 0.3433(6) 0.119(4) Uani 1 1 d . . . . .
C38 C 0.4703(8) 0.7889(6) 0.4601(6) 0.076(4) Uani 1 1 d . . . . .
H38 H 0.508134 0.788472 0.415447 0.091 Uiso 1 1 calc R . . . .
C117 C 0.1017(8) 1.0864(7) 0.0520(7) 0.087(4) Uani 1 1 d . . . . .
H11H H 0.126826 1.129355 0.020847 0.130 Uiso 1 1 calc GR . . . .
H11I H 0.060468 1.095672 0.093969 0.130 Uiso 1 1 calc GR . . . .
H11J H 0.072313 1.062678 0.028517 0.130 Uiso 1 1 calc GR . . . .
C52 C 1.1827(8) 0.7530(6) 0.1850(7) 0.083(4) Uani 1 1 d . . . . .
H52A H 1.144340 0.763132 0.155709 0.124 Uiso 1 1 calc GR . . . .
H52B H 1.242354 0.761217 0.155923 0.124 Uiso 1 1 calc GR . . . .
H52C H 1.169561 0.782409 0.218314 0.124 Uiso 1 1 calc GR . . . .
C40 C 0.4308(8) 0.7518(7) 0.5828(6) 0.079(4) Uani 1 1 d . . . . .
H40 H 0.440909 0.724311 0.623326 0.095 Uiso 1 1 calc R . . . .
C41 C 0.3558(9) 0.7931(7) 0.5892(7) 0.087(4) Uani 1 1 d . . . . .
H41 H 0.317726 0.794279 0.633547 0.104 Uiso 1 1 calc R . . . .
C21 C 0.6647(8) 0.9507(6) 0.3157(7) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.690180 0.926743 0.280455 0.090 Uiso 1 1 calc R . . . .
C122 C 0.6127(9) 1.0485(7) -0.3087(6) 0.086(4) Uani 1 1 d . . . . .
H12A H 0.564265 1.054534 -0.328159 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.666257 1.048811 -0.345972 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.614507 1.085638 -0.285770 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.5686(8) 1.0321(6) 0.3563(7) 0.070(3) Uani 1 1 d . . . . .
C56 C 1.3195(7) 0.5249(6) 0.2445(7) 0.081(4) Uani 1 1 d . . . . .
H56A H 1.336804 0.515420 0.287151 0.122 Uiso 1 1 calc GR . . . .
H56B H 1.365305 0.551001 0.206314 0.122 Uiso 1 1 calc GR . . . .
H56C H 1.309003 0.482000 0.233518 0.122 Uiso 1 1 calc GR . . . .
C84 C 0.7752(8) 0.5452(7) 0.2155(7) 0.083(4) Uani 1 1 d . . . . .
H84 H 0.772990 0.588246 0.226940 0.100 Uiso 1 1 calc R . . . .
C99 C 0.5634(9) 0.5879(7) 0.3570(7) 0.089(4) Uani 1 1 d . . . . .
H99 H 0.570256 0.630907 0.366152 0.107 Uiso 1 1 calc R . . . .
C37 C 0.3963(9) 0.8274(7) 0.4668(7) 0.095(4) Uani 1 1 d . . . . .
H37 H 0.384422 0.852208 0.425943 0.114 Uiso 1 1 calc R . . . .
C23 C 0.6573(10) 0.9715(8) 0.4270(8) 0.102(5) Uani 1 1 d . . . . .
H23 H 0.675841 0.963999 0.467325 0.123 Uiso 1 1 calc R . . . .
C20 C 0.6026(9) 0.9975(8) 0.3056(8) 0.094(4) Uani 1 1 d . . . . .
H20 H 0.584449 1.005084 0.265019 0.113 Uiso 1 1 calc R . . . .
C1 C 0.9590(11) 0.1162(7) -0.1080(8) 0.103(5) Uani 1 1 d . . . . .
H1A H 0.975838 0.100409 -0.151371 0.154 Uiso 1 1 calc GR . . . .
H1B H 0.897759 0.126224 -0.095902 0.154 Uiso 1 1 calc GR . . . .
H1C H 0.970285 0.080822 -0.070845 0.154 Uiso 1 1 calc GR . . . .
C85 C 0.7896(10) 0.4874(9) 0.2635(9) 0.109(5) Uani 1 1 d . . . . .
H85 H 0.796542 0.490793 0.306549 0.131 Uiso 1 1 calc R . . . .
O14 O 0.8083(9) 0.3561(7) 0.2834(9) 0.162(5) Uani 1 1 d . . . . .
C80 C 0.7932(9) 0.4271(9) 0.2449(9) 0.098(5) Uani 1 1 d . . . . .
C35 C 0.2100(9) 0.8770(9) 0.5943(8) 0.114(5) Uani 1 1 d . . . . .
H35A H 0.163640 0.907416 0.586404 0.171 Uiso 1 1 calc GR . . . .
H35B H 0.238596 0.894298 0.622790 0.171 Uiso 1 1 calc GR . . . .
H35C H 0.186107 0.831380 0.618220 0.171 Uiso 1 1 calc GR . . . .
C98 C 0.5854(10) 0.5271(8) 0.4001(8) 0.103(5) Uani 1 1 d . . . . .
H98 H 0.607359 0.530084 0.437024 0.124 Uiso 1 1 calc R . . . .
C82 C 0.7716(10) 0.4783(8) 0.1321(9) 0.108(5) Uani 1 1 d . . . . .
H82 H 0.766238 0.474596 0.088619 0.129 Uiso 1 1 calc R . . . .
C81 C 0.7888(11) 0.4170(9) 0.1844(10) 0.115(5) Uani 1 1 d . . . . .
H81 H 0.796174 0.373114 0.174322 0.138 Uiso 1 1 calc R . . . .
C24 C 0.5890(11) 1.0217(9) 0.4170(9) 0.115(5) Uani 1 1 d . . . . .
H24 H 0.560886 1.045464 0.451877 0.138 Uiso 1 1 calc R . . . .
C96 C 0.6282(13) 0.4046(8) 0.4819(9) 0.144(7) Uani 1 1 d . . . . .
H96A H 0.685571 0.425912 0.463230 0.216 Uiso 1 1 calc GR . . . .
H96B H 0.631720 0.358170 0.508124 0.216 Uiso 1 1 calc GR . . . .
H96C H 0.590506 0.431012 0.512648 0.216 Uiso 1 1 calc GR . . . .
C18 C 0.4578(15) 1.1132(10) 0.3930(11) 0.174(9) Uani 1 1 d . . . . .
H18A H 0.415495 1.142195 0.375916 0.261 Uiso 1 1 calc GR . . . .
H18B H 0.498839 1.141454 0.401693 0.261 Uiso 1 1 calc GR . . . .
H18C H 0.428591 1.081112 0.436150 0.261 Uiso 1 1 calc GR . . . .
C79 C 0.8046(14) 0.3568(12) 0.3501(13) 0.181(9) Uani 1 1 d . . . . .
H79A H 0.848911 0.388094 0.349776 0.271 Uiso 1 1 calc GR . . . .
H79B H 0.814101 0.310957 0.374596 0.271 Uiso 1 1 calc GR . . . .
H79C H 0.747985 0.371907 0.373765 0.271 Uiso 1 1 calc GR . . . .
C126 C 0.4920(14) 0.3798(11) 0.1961(11) 0.115(6) Uani 1 1 d . . . . .
N15 N 0.4569(12) 0.3399(10) 0.2413(11) 0.162(7) Uani 1 1 d . . . . .
C125 C 0.5459(15) 0.4320(11) 0.1407(11) 0.167(8) Uani 1 1 d . . . . .
H12D H 0.589473 0.410159 0.108821 0.250 Uiso 1 1 calc GR . . . .
H12E H 0.574155 0.460354 0.160800 0.250 Uiso 1 1 calc GR . . . .
H12F H 0.510253 0.460431 0.115222 0.250 Uiso 1 1 calc GR . . . .
C123 C 0.7304(11) 0.6122(8) -0.1506(9) 0.127(6) Uani 1 1 d D U . . .
H12G H 0.781228 0.609116 -0.189386 0.190 Uiso 1 1 calc GR . . . .
H12H H 0.738688 0.649722 -0.130121 0.190 Uiso 1 1 calc GR . . . .
H12I H 0.679991 0.620607 -0.167521 0.190 Uiso 1 1 calc GR . . . .
N13 N 0.6613(11) 0.5000(8) -0.0547(8) 0.148(6) Uani 1 1 d D U . . .
C124 C 0.7163(15) 0.5420(11) -0.0928(12) 0.175(7) Uani 1 1 d D U . . .
C128 C 0.254(2) 0.6670(16) -0.0084(17) 0.108(8) Uani 0.5 1 d D U P . .
C127 C 0.2661(17) 0.7302(15) 0.0103(15) 0.097(8) Uani 0.5 1 d D U P . .
H12J H 0.308513 0.759290 -0.028276 0.145 Uiso 0.5 1 calc GR . P . .
H12K H 0.286398 0.720370 0.051461 0.145 Uiso 0.5 1 calc GR . P . .
H12L H 0.211408 0.753620 0.020336 0.145 Uiso 0.5 1 calc GR . P . .
N14 N 0.276(2) 0.6680(15) -0.0631(16) 0.139(9) Uani 0.5 1 d D U P . .
H22 H 0.527(6) 1.034(3) -0.103(3) 0.04(3) Uiso 1 1 d D . . . .
H11 H 1.118(2) 0.500(4) 0.426(4) 0.04(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
Yb1 Yb1 3.7787(7) 2_766 ?
Yb1 Yb2 3.8007(5) 2_766 ?
Yb1 Yb2 3.4502(5) . ?
Yb1 O2 2.367(5) . ?
Yb1 O9 2.262(6) . ?
Yb1 O6 2.356(5) . ?
Yb1 O4 2.305(5) 2_766 ?
Yb1 O10 2.281(6) . ?
Yb1 N4 2.538(7) 2_766 ?
Yb1 O11 2.306(5) . ?
Yb1 O11 2.314(5) 2_766 ?
Yb1 C29 3.142(8) 2_766 ?
Yb2 O2 2.342(5) . ?
Yb2 O8 2.268(6) . ?
Yb2 O6 2.315(5) . ?
Yb2 O7 2.250(5) . ?
Yb2 O4 2.346(5) . ?
Yb2 N6 2.470(7) . ?
Yb2 O11 2.286(5) . ?
Yb2 C46 3.166(8) . ?
Yb2 N2 2.477(7) . ?
Yb2 H11 2.66(7) . ?
Yb3 Yb3 3.7591(7) 2_675 ?
Yb3 Yb4 3.7869(5) 2_675 ?
Yb3 Yb4 3.4759(5) . ?
Yb3 O15 2.324(6) 2_675 ?
Yb3 O17 2.367(5) . ?
Yb3 O22 2.321(5) . ?
Yb3 O22 2.283(5) 2_675 ?
Yb3 O18 2.290(6) . ?
Yb3 O13 2.354(6) . ?
Yb3 C90 3.154(8) 2_675 ?
Yb3 O19 2.258(6) . ?
Yb3 N10 2.511(7) 2_675 ?
Yb4 O15 2.363(5) . ?
Yb4 O20 2.246(6) . ?
Yb4 O17 2.300(5) . ?
Yb4 O22 2.279(6) . ?
Yb4 O21 2.274(6) . ?
Yb4 O13 2.351(6) . ?
Yb4 N8 2.517(7) . ?
Yb4 N12 2.466(7) . ?
Yb4 C107 3.161(8) . ?
Yb4 H22 2.74(7) . ?
O15 C90 1.343(9) . ?
O2 C12 1.312(10) . ?
O9 C58 1.264(11) . ?
O8 C55 1.267(10) . ?
O20 C119 1.269(11) . ?
O17 C107 1.327(9) . ?
O22 H22 0.84(2) . ?
O6 C46 1.313(9) . ?
O18 C114 1.257(11) . ?
O7 C53 1.270(10) . ?
O21 C121 1.249(11) . ?
O4 C29 1.349(9) . ?
O10 C60 1.277(10) . ?
O13 C73 1.320(10) . ?
C78 H78 0.9300 . ?
C78 N8 1.313(11) . ?
C78 C77 1.405(13) . ?
N6 C47 1.392(10) . ?
N6 C51 1.322(10) . ?
O12 C63 1.375(11) . ?
O12 C62 1.418(12) . ?
N4 C30 1.372(10) . ?
N4 C34 1.308(10) . ?
O11 H11 0.85(2) . ?
O1 C2 1.389(12) . ?
O1 C1 1.434(14) . ?
C90 C89 1.375(12) . ?
C90 C91 1.426(11) . ?
C89 H89 0.9300 . ?
C89 C88 1.398(12) . ?
C46 C47 1.428(11) . ?
C46 C45 1.393(11) . ?
N5 C43 1.421(10) . ?
N5 C42 1.256(11) . ?
N7 C69 1.270(11) . ?
N7 C70 1.416(11) . ?
C87 N9 1.423(11) . ?
C87 C88 1.360(13) . ?
C87 C92 1.415(13) . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 C114 1.500(14) . ?
O19 C116 1.251(11) . ?
N8 C74 1.370(11) . ?
C48 C47 1.420(11) . ?
C48 C43 1.420(11) . ?
C48 C49 1.401(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.405(12) . ?
C71 C70 1.387(13) . ?
C72 H72 0.9300 . ?
C72 C73 1.378(12) . ?
C105 H105 0.9300 . ?
C105 C106 1.401(12) . ?
C105 C104 1.380(13) . ?
N12 C108 1.368(10) . ?
N12 C112 1.316(11) . ?
N10 C95 1.314(10) . ?
N10 C91 1.376(11) . ?
N9 C86 1.254(13) . ?
C106 H106 0.9300 . ?
C106 C107 1.383(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(11) . ?
C50 C49 1.371(12) . ?
C109 C108 1.411(11) . ?
C109 C104 1.414(12) . ?
C109 C110 1.408(13) . ?
O16 C97 1.376(12) . ?
O16 C96 1.438(15) . ?
C108 C107 1.431(12) . ?
C31 C26 1.426(12) . ?
C31 C30 1.419(11) . ?
C31 C32 1.390(12) . ?
C104 N11 1.423(11) . ?
N3 C26 1.432(11) . ?
N3 C25 1.270(11) . ?
C60 C61 1.497(13) . ?
C60 C59 1.398(13) . ?
C88 H88 0.9300 . ?
O5 C36 1.368(12) . ?
O5 C35 1.412(14) . ?
N11 C103 1.278(11) . ?
C92 C91 1.407(11) . ?
C92 C93 1.411(12) . ?
C95 H95 0.9300 . ?
C95 C94 1.404(12) . ?
N1 C8 1.269(12) . ?
N1 C9 1.404(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.374(12) . ?
C33 C34 1.408(12) . ?
C14 C15 1.413(13) . ?
C14 C9 1.433(13) . ?
C14 C13 1.421(12) . ?
C26 C27 1.376(12) . ?
C74 C75 1.420(12) . ?
C74 C73 1.430(12) . ?
N2 C13 1.385(11) . ?
N2 C17 1.299(12) . ?
C53 C54 1.398(14) . ?
C53 C52 1.481(13) . ?
C30 C29 1.421(11) . ?
C11 H11A 0.9300 . ?
C11 C10 1.397(13) . ?
C11 C12 1.377(12) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.398(11) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.406(12) . ?
C119 C118 1.506(13) . ?
C119 C120 1.388(14) . ?
C110 H110 0.9300 . ?
C110 C111 1.358(13) . ?
C77 H77 0.9300 . ?
C77 C76 1.365(14) . ?
C34 H34 0.9300 . ?
C43 C44 1.385(11) . ?
C51 H51 0.9300 . ?
C49 H49 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.359(14) . ?
C58 C59 1.377(14) . ?
C58 C57 1.513(14) . ?
C29 C28 1.378(11) . ?
C55 C54 1.387(13) . ?
C55 C56 1.494(13) . ?
C111 H111 0.9300 . ?
C111 C112 1.382(12) . ?
C8 H8 0.9300 . ?
C8 C5 1.460(13) . ?
C75 C70 1.429(13) . ?
C75 C76 1.398(13) . ?
C5 C4 1.388(13) . ?
C5 C6 1.387(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(13) . ?
C25 H25 0.9300 . ?
C25 C22 1.448(13) . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C118 H11G 0.9600 . ?
C44 H44 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(13) . ?
C3 C2 1.396(14) . ?
C102 H102 0.9300 . ?
C102 C101 1.373(13) . ?
C102 C97 1.370(14) . ?
C28 H28 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.407(13) . ?
C67 C68 1.370(13) . ?
C4 H4 0.9300 . ?
C69 H69 0.9300 . ?
C69 C66 1.460(12) . ?
C59 H59 0.9300 . ?
C114 C115 1.399(14) . ?
C66 C65 1.364(12) . ?
C120 H120 0.9300 . ?
C120 C121 1.391(14) . ?
C64 H64 0.9300 . ?
C64 C65 1.402(13) . ?
C64 C63 1.385(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.347(14) . ?
C12 C13 1.440(12) . ?
C7 H7 0.9300 . ?
C7 C2 1.375(15) . ?
C7 C6 1.396(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(14) . ?
C94 H94 0.9300 . ?
C42 H42 0.9300 . ?
C42 C39 1.486(12) . ?
C112 H112 0.9300 . ?
C101 H101 0.9300 . ?
C101 C100 1.376(14) . ?
C76 H76 0.9300 . ?
C115 H115 0.9300 . ?
C115 C116 1.388(14) . ?
C121 C122 1.517(14) . ?
C65 H65 0.9300 . ?
C68 H68 0.9300 . ?
C68 C63 1.361(13) . ?
C39 C38 1.357(14) . ?
C39 C40 1.349(14) . ?
C22 C21 1.382(15) . ?
C22 C23 1.343(17) . ?
C83 C86 1.487(15) . ?
C83 C84 1.348(17) . ?
C83 C82 1.408(18) . ?
C116 C117 1.526(15) . ?
C100 C103 1.456(13) . ?
C100 C99 1.340(14) . ?
C6 H6 0.9300 . ?
C103 H103 0.9300 . ?
C97 C98 1.337(17) . ?
C86 H86 0.9300 . ?
C17 H17 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C54 H54 0.9300 . ?
C36 C41 1.354(15) . ?
C36 C37 1.340(16) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O3 C19 1.410(14) . ?
O3 C18 1.371(18) . ?
C38 H38 0.9300 . ?
C38 C37 1.366(15) . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C117 H11J 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.411(15) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.356(17) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C19 C20 1.334(18) . ?
C19 C24 1.335(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C84 H84 0.9300 . ?
C84 C85 1.383(18) . ?
C99 H99 0.9300 . ?
C99 C98 1.415(17) . ?
C37 H37 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.472(19) . ?
C20 H20 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C85 H85 0.9300 . ?
C85 C80 1.33(2) . ?
O14 C80 1.493(18) . ?
O14 C79 1.34(2) . ?
C80 C81 1.31(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C98 H98 0.9300 . ?
C82 H82 0.9300 . ?
C82 C81 1.50(2) . ?
C81 H81 0.9300 . ?
C24 H24 0.9300 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C126 N15 1.09(2) . ?
C126 C125 1.44(2) . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C123 C124 1.580(16) . ?
N13 C124 1.198(16) . ?
C128 C127 1.423(18) . ?
C128 N14 1.055(18) . ?
C127 H12J 0.9600 . ?
C127 H12K 0.9600 . ?
C127 H12L 0.9600 . ?

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
Yb1 Yb1 Yb2 54.153(10) 2_766 2_766 ?
Yb2 Yb1 Yb1 63.250(11) . 2_766 ?
Yb2 Yb1 Yb2 117.403(11) . 2_766 ?
O2 Yb1 Yb1 103.30(13) . 2_766 ?
O2 Yb1 Yb2 42.61(13) . . ?
O2 Yb1 Yb2 153.75(14) . 2_766 ?
O2 Yb1 N4 78.3(2) . 2_766 ?
O2 Yb1 C29 124.1(2) . 2_766 ?
O9 Yb1 Yb1 167.37(16) . 2_766 ?
O9 Yb1 Yb2 125.16(15) . . ?
O9 Yb1 Yb2 116.58(15) . 2_766 ?
O9 Yb1 O2 83.1(2) . . ?
O9 Yb1 O6 120.8(2) . . ?
O9 Yb1 O4 83.6(2) . 2_766 ?
O9 Yb1 O10 73.7(2) . . ?
O9 Yb1 N4 71.8(2) . 2_766 ?
O9 Yb1 O11 143.5(2) . . ?
O9 Yb1 O11 142.4(2) . 2_766 ?
O9 Yb1 C29 67.8(2) . 2_766 ?
O6 Yb1 Yb1 71.83(13) . 2_766 ?
O6 Yb1 Yb2 41.94(12) . . ?
O6 Yb1 Yb2 111.42(13) . 2_766 ?
O6 Yb1 O2 66.68(18) . . ?
O6 Yb1 N4 139.57(19) . 2_766 ?
O6 Yb1 C29 168.4(2) . 2_766 ?
O4 Yb1 Yb1 85.07(13) 2_766 2_766 ?
O4 Yb1 Yb2 143.36(13) 2_766 . ?
O4 Yb1 Yb2 35.54(13) 2_766 2_766 ?
O4 Yb1 O2 145.45(19) 2_766 . ?
O4 Yb1 O6 145.77(18) 2_766 . ?
O4 Yb1 N4 67.2(2) 2_766 2_766 ?
O4 Yb1 O11 69.36(18) 2_766 2_766 ?
O4 Yb1 O11 102.30(19) 2_766 . ?
O4 Yb1 C29 22.66(19) 2_766 2_766 ?
O10 Yb1 Yb1 110.36(15) . 2_766 ?
O10 Yb1 Yb2 124.06(14) . . ?
O10 Yb1 Yb2 80.64(14) . 2_766 ?
O10 Yb1 O2 123.4(2) . . ?
O10 Yb1 O6 82.26(18) . . ?
O10 Yb1 O4 82.61(19) . 2_766 ?
O10 Yb1 N4 136.0(2) . 2_766 ?
O10 Yb1 O11 142.4(2) . . ?
O10 Yb1 O11 77.2(2) . 2_766 ?
O10 Yb1 C29 93.6(2) . 2_766 ?
N4 Yb1 Yb1 98.53(15) 2_766 2_766 ?
N4 Yb1 Yb2 91.07(15) 2_766 2_766 ?
N4 Yb1 Yb2 98.16(15) 2_766 . ?
N4 Yb1 C29 48.1(2) 2_766 2_766 ?
O11 Yb1 Yb1 35.05(13) 2_766 2_766 ?
O11 Yb1 Yb1 35.19(13) . 2_766 ?
O11 Yb1 Yb2 34.05(13) 2_766 2_766 ?
O11 Yb1 Yb2 41.07(13) . . ?
O11 Yb1 Yb2 82.64(13) . 2_766 ?
O11 Yb1 Yb2 90.93(13) 2_766 . ?
O11 Yb1 O2 71.69(19) . . ?
O11 Yb1 O2 133.53(18) 2_766 . ?
O11 Yb1 O6 72.99(19) . . ?
O11 Yb1 O6 77.42(18) 2_766 . ?
O11 Yb1 N4 117.3(2) 2_766 2_766 ?
O11 Yb1 N4 77.4(2) . 2_766 ?
O11 Yb1 O11 70.2(2) . 2_766 ?
O11 Yb1 C29 91.1(2) 2_766 2_766 ?
O11 Yb1 C29 105.0(2) . 2_766 ?
C29 Yb1 Yb1 99.76(15) 2_766 2_766 ?
C29 Yb1 Yb2 57.04(15) 2_766 2_766 ?
C29 Yb1 Yb2 141.72(16) 2_766 . ?
Yb1 Yb2 Yb1 62.596(11) . 2_766 ?
Yb1 Yb2 H11 46.6(15) 2_766 . ?
Yb1 Yb2 H11 52.3(15) . . ?
O2 Yb2 Yb1 43.18(13) . . ?
O2 Yb2 Yb1 103.21(13) . 2_766 ?
O2 Yb2 O4 135.53(18) . . ?
O2 Yb2 N6 113.7(2) . . ?
O2 Yb2 C46 86.6(2) . . ?
O2 Yb2 N2 68.0(2) . . ?
O2 Yb2 H11 71.4(19) . . ?
O8 Yb2 Yb1 97.16(15) . . ?
O8 Yb2 Yb1 95.92(15) . 2_766 ?
O8 Yb2 O2 78.8(2) . . ?
O8 Yb2 O6 139.75(19) . . ?
O8 Yb2 O4 111.1(2) . . ?
O8 Yb2 N6 150.0(2) . . ?
O8 Yb2 O11 74.9(2) . . ?
O8 Yb2 C46 160.8(2) . . ?
O8 Yb2 N2 79.9(2) . . ?
O8 Yb2 H11 57.3(11) . . ?
O6 Yb2 Yb1 71.68(13) . 2_766 ?
O6 Yb2 Yb1 42.84(13) . . ?
O6 Yb2 O2 67.74(19) . . ?
O6 Yb2 O4 80.73(19) . . ?
O6 Yb2 N6 68.0(2) . . ?
O6 Yb2 C46 21.30(19) . . ?
O6 Yb2 N2 106.2(2) . . ?
O6 Yb2 H11 90.2(13) . . ?
O7 Yb2 Yb1 167.86(15) . . ?
O7 Yb2 Yb1 108.02(15) . 2_766 ?
O7 Yb2 O2 141.1(2) . . ?
O7 Yb2 O8 75.5(2) . . ?
O7 Yb2 O6 144.6(2) . . ?
O7 Yb2 O4 81.52(19) . . ?
O7 Yb2 N6 78.8(2) . . ?
O7 Yb2 O11 126.4(2) . . ?
O7 Yb2 C46 123.3(2) . . ?
O7 Yb2 N2 79.1(2) . . ?
O7 Yb2 H11 115.8(16) . . ?
O4 Yb2 Yb1 92.44(12) . . ?
O4 Yb2 Yb1 34.83(13) . 2_766 ?
O4 Yb2 N6 79.7(2) . . ?
O4 Yb2 C46 71.2(2) . . ?
O4 Yb2 N2 154.4(2) . . ?
O4 Yb2 H11 78.5(17) . . ?
N6 Yb2 Yb1 110.59(15) . . ?
N6 Yb2 Yb1 106.63(15) . 2_766 ?
N6 Yb2 C46 48.5(2) . . ?
N6 Yb2 N2 80.2(2) . . ?
N6 Yb2 H11 151.3(12) . . ?
O11 Yb2 Yb1 34.52(13) . 2_766 ?
O11 Yb2 Yb1 41.51(14) . . ?
O11 Yb2 O2 72.51(19) . . ?
O11 Yb2 O6 74.11(19) . . ?
O11 Yb2 O4 69.12(18) . . ?
O11 Yb2 N6 134.0(2) . . ?
O11 Yb2 C46 88.8(2) . . ?
O11 Yb2 N2 136.4(2) . . ?
O11 Yb2 H11 17.7(11) . . ?
C46 Yb2 Yb1 75.11(14) . 2_766 ?
C46 Yb2 Yb1 63.61(14) . . ?
C46 Yb2 H11 106.2(11) . . ?
N2 Yb2 Yb1 170.77(17) . 2_766 ?
N2 Yb2 Yb1 109.51(17) . . ?
N2 Yb2 C46 106.3(2) . . ?
N2 Yb2 H11 125.3(16) . . ?
Yb3 Yb3 Yb4 54.853(11) 2_675 2_675 ?
Yb4 Yb3 Yb3 62.979(12) . 2_675 ?
Yb4 Yb3 Yb4 117.833(12) . 2_675 ?
O15 Yb3 Yb3 86.25(14) 2_675 2_675 ?
O15 Yb3 Yb4 143.68(14) 2_675 . ?
O15 Yb3 Yb4 36.44(13) 2_675 2_675 ?
O15 Yb3 O17 147.68(19) 2_675 . ?
O15 Yb3 O13 143.67(19) 2_675 . ?
O15 Yb3 C90 22.49(19) 2_675 2_675 ?
O15 Yb3 N10 67.3(2) 2_675 2_675 ?
O17 Yb3 Yb3 71.57(13) . 2_675 ?
O17 Yb3 Yb4 41.13(12) . . ?
O17 Yb3 Yb4 112.18(13) . 2_675 ?
O17 Yb3 C90 169.8(2) . 2_675 ?
O17 Yb3 N10 137.0(2) . 2_675 ?
O22 Yb3 Yb3 34.94(13) . 2_675 ?
O22 Yb3 Yb3 35.61(13) 2_675 2_675 ?
O22 Yb3 Yb4 40.46(14) . . ?
O22 Yb3 Yb4 91.46(14) 2_675 . ?
O22 Yb3 Yb4 33.85(14) 2_675 2_675 ?
O22 Yb3 Yb4 83.38(14) . 2_675 ?
O22 Yb3 O15 70.1(2) 2_675 2_675 ?
O22 Yb3 O15 103.2(2) . 2_675 ?
O22 Yb3 O17 78.4(2) 2_675 . ?
O22 Yb3 O17 71.73(19) . . ?
O22 Yb3 O22 70.6(2) 2_675 . ?
O22 Yb3 O18 78.8(2) 2_675 . ?
O22 Yb3 O13 70.7(2) . . ?
O22 Yb3 O13 133.8(2) 2_675 . ?
O22 Yb3 C90 104.9(2) . 2_675 ?
O22 Yb3 C90 91.4(2) 2_675 2_675 ?
O22 Yb3 N10 116.6(2) 2_675 2_675 ?
O22 Yb3 N10 76.2(2) . 2_675 ?
O18 Yb3 Yb3 111.47(15) . 2_675 ?
O18 Yb3 Yb4 120.97(15) . . ?
O18 Yb3 Yb4 83.74(16) . 2_675 ?
O18 Yb3 O15 86.9(2) . 2_675 ?
O18 Yb3 O17 80.12(19) . . ?
O18 Yb3 O22 141.6(2) . . ?
O18 Yb3 O13 120.7(2) . . ?
O18 Yb3 C90 98.2(2) . 2_675 ?
O18 Yb3 N10 140.1(2) . 2_675 ?
O13 Yb3 Yb3 102.48(14) . 2_675 ?
O13 Yb3 Yb4 153.26(15) . 2_675 ?
O13 Yb3 Yb4 42.33(14) . . ?
O13 Yb3 O17 66.33(19) . . ?
O13 Yb3 C90 122.3(2) . 2_675 ?
O13 Yb3 N10 76.6(2) . 2_675 ?
C90 Yb3 Yb3 100.00(15) 2_675 2_675 ?
C90 Yb3 Yb4 57.60(15) 2_675 2_675 ?
C90 Yb3 Yb4 140.49(15) 2_675 . ?
O19 Yb3 Yb3 167.38(16) . 2_675 ?
O19 Yb3 Yb4 115.95(16) . 2_675 ?
O19 Yb3 Yb4 125.35(16) . . ?
O19 Yb3 O15 82.4(2) . 2_675 ?
O19 Yb3 O17 121.0(2) . . ?
O19 Yb3 O22 143.9(2) . . ?
O19 Yb3 O22 141.8(2) . 2_675 ?
O19 Yb3 O18 73.5(2) . . ?
O19 Yb3 O13 83.7(2) . . ?
O19 Yb3 C90 67.5(2) . 2_675 ?
O19 Yb3 N10 73.4(2) . 2_675 ?
N10 Yb3 Yb3 97.17(16) 2_675 2_675 ?
N10 Yb3 Yb4 91.27(15) 2_675 2_675 ?
N10 Yb3 Yb4 96.36(16) 2_675 . ?
N10 Yb3 C90 48.1(2) 2_675 2_675 ?
Yb3 Yb4 Yb3 62.168(12) . 2_675 ?
Yb3 Yb4 H22 44.9(15) 2_675 . ?
Yb3 Yb4 H22 51.4(16) . . ?
O15 Yb4 Yb3 35.75(13) . 2_675 ?
O15 Yb4 Yb3 92.52(14) . . ?
O15 Yb4 N8 157.1(2) . . ?
O15 Yb4 N12 80.1(2) . . ?
O15 Yb4 C107 70.5(2) . . ?
O15 Yb4 H22 78.0(17) . . ?
O20 Yb4 Yb3 171.06(15) . . ?
O20 Yb4 Yb3 110.44(15) . 2_675 ?
O20 Yb4 O15 82.4(2) . . ?
O20 Yb4 O17 142.4(2) . . ?
O20 Yb4 O22 129.7(2) . . ?
O20 Yb4 O21 75.4(2) . . ?
O20 Yb4 O13 141.6(2) . . ?
O20 Yb4 N8 79.4(2) . . ?
O20 Yb4 N12 76.5(2) . . ?
O20 Yb4 C107 120.8(2) . . ?
O20 Yb4 H22 120.0(16) . . ?
O17 Yb4 Yb3 71.51(14) . 2_675 ?
O17 Yb4 Yb3 42.61(13) . . ?
O17 Yb4 O15 80.43(19) . . ?
O17 Yb4 O13 67.46(19) . . ?
O17 Yb4 N8 106.1(2) . . ?
O17 Yb4 N12 67.7(2) . . ?
O17 Yb4 C107 21.6(2) . . ?
O17 Yb4 H22 88.6(14) . . ?
O22 Yb4 Yb3 33.93(14) . 2_675 ?
O22 Yb4 Yb3 41.38(14) . . ?
O22 Yb4 O15 69.50(19) . . ?
O22 Yb4 O17 73.73(19) . . ?
O22 Yb4 O13 71.5(2) . . ?
O22 Yb4 N8 133.3(2) . . ?
O22 Yb4 N12 134.1(2) . . ?
O22 Yb4 C107 88.5(2) . . ?
O22 Yb4 H22 16.3(12) . . ?
O21 Yb4 Yb3 99.18(16) . . ?
O21 Yb4 Yb3 91.99(16) . 2_675 ?
O21 Yb4 O15 106.3(2) . . ?
O21 Yb4 O17 141.8(2) . . ?
O21 Yb4 O22 73.9(2) . . ?
O21 Yb4 O13 83.4(2) . . ?
O21 Yb4 N8 82.4(2) . . ?
O21 Yb4 N12 149.9(2) . . ?
O21 Yb4 C107 161.8(2) . . ?
O21 Yb4 H22 57.6(12) . . ?
O13 Yb4 Yb3 42.41(14) . . ?
O13 Yb4 Yb3 101.77(14) . 2_675 ?
O13 Yb4 O15 134.83(19) . . ?
O13 Yb4 N8 66.2(2) . . ?
O13 Yb4 N12 113.3(2) . . ?
O13 Yb4 C107 86.8(2) . . ?
O13 Yb4 H22 70.5(18) . . ?
N8 Yb4 Yb3 167.15(16) . 2_675 ?
N8 Yb4 Yb3 107.20(16) . . ?
N8 Yb4 C107 107.6(2) . . ?
N8 Yb4 H22 123.3(16) . . ?
N12 Yb4 Yb3 107.73(16) . 2_675 ?
N12 Yb4 Yb3 110.00(17) . . ?
N12 Yb4 N8 82.2(2) . . ?
N12 Yb4 C107 48.2(2) . . ?
N12 Yb4 H22 150.1(13) . . ?
C107 Yb4 Yb3 63.64(16) . . ?
C107 Yb4 Yb3 75.04(15) . 2_675 ?
C107 Yb4 H22 104.6(13) . . ?
Yb3 O15 Yb4 107.8(2) 2_675 . ?
C90 O15 Yb3 116.1(5) . 2_675 ?
C90 O15 Yb4 130.2(5) . . ?
Yb2 O2 Yb1 94.21(19) . . ?
C12 O2 Yb1 143.9(5) . . ?
C12 O2 Yb2 121.1(5) . . ?
C58 O9 Yb1 132.0(6) . . ?
C55 O8 Yb2 135.6(6) . . ?
C119 O20 Yb4 134.4(6) . . ?
Yb4 O17 Yb3 96.26(19) . . ?
C107 O17 Yb3 142.0(5) . . ?
C107 O17 Yb4 118.8(5) . . ?
Yb3 O22 Yb3 109.4(2) 2_675 . ?
Yb3 O22 H22 114(6) . . ?
Yb3 O22 H22 109(6) 2_675 . ?
Yb4 O22 Yb3 98.2(2) . . ?
Yb4 O22 Yb3 112.2(2) . 2_675 ?
Yb4 O22 H22 114(6) . . ?
Yb2 O6 Yb1 95.22(19) . . ?
C46 O6 Yb1 143.0(5) . . ?
C46 O6 Yb2 118.9(5) . . ?
C114 O18 Yb3 134.9(6) . . ?
C53 O7 Yb2 135.8(6) . . ?
C121 O21 Yb4 133.4(6) . . ?
Yb1 O4 Yb2 109.6(2) 2_766 . ?
C29 O4 Yb1 116.2(5) . 2_766 ?
C29 O4 Yb2 129.2(5) . . ?
C60 O10 Yb1 132.1(6) . . ?
Yb4 O13 Yb3 95.3(2) . . ?
C73 O13 Yb3 140.9(5) . . ?
C73 O13 Yb4 123.0(5) . . ?
N8 C78 H78 117.9 . . ?
N8 C78 C77 124.2(9) . . ?
C77 C78 H78 117.9 . . ?
C47 N6 Yb2 112.2(5) . . ?
C51 N6 Yb2 128.5(6) . . ?
C51 N6 C47 117.1(7) . . ?
C63 O12 C62 119.2(8) . . ?
C30 N4 Yb1 110.1(5) . 2_766 ?
C34 N4 Yb1 129.1(6) . 2_766 ?
C34 N4 C30 119.0(7) . . ?
Yb1 O11 Yb1 109.8(2) . 2_766 ?
Yb1 O11 H11 114(6) 2_766 . ?
Yb1 O11 H11 116(6) . . ?
Yb2 O11 Yb1 111.4(2) . 2_766 ?
Yb2 O11 Yb1 97.4(2) . . ?
Yb2 O11 H11 107(6) . . ?
C2 O1 C1 118.7(10) . . ?
O15 C90 Yb3 41.4(3) . 2_675 ?
O15 C90 C89 124.6(8) . . ?
O15 C90 C91 118.3(7) . . ?
C89 C90 Yb3 153.2(6) . 2_675 ?
C89 C90 C91 117.1(8) . . ?
C91 C90 Yb3 81.6(5) . 2_675 ?
C90 C89 H89 119.7 . . ?
C90 C89 C88 120.7(9) . . ?
C88 C89 H89 119.7 . . ?
O6 C46 Yb2 39.8(3) . . ?
O6 C46 C47 118.4(7) . . ?
O6 C46 C45 124.9(7) . . ?
C47 C46 Yb2 80.9(5) . . ?
C45 C46 Yb2 158.0(6) . . ?
C45 C46 C47 116.7(7) . . ?
C42 N5 C43 121.1(8) . . ?
C69 N7 C70 119.7(8) . . ?
C88 C87 N9 126.8(9) . . ?
C88 C87 C92 118.0(8) . . ?
C92 C87 N9 115.3(8) . . ?
H11B C113 H11C 109.5 . . ?
H11B C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C114 C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
C114 C113 H11D 109.5 . . ?
C116 O19 Yb3 134.2(6) . . ?
C78 N8 Yb4 126.8(6) . . ?
C78 N8 C74 117.5(8) . . ?
C74 N8 Yb4 115.6(6) . . ?
C47 C48 C43 118.9(7) . . ?
C49 C48 C47 117.8(7) . . ?
C49 C48 C43 123.3(8) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.2(9) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.2(9) . . ?
C73 C72 H72 118.9 . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C104 C105 C106 121.1(8) . . ?
C108 N12 Yb4 112.5(5) . . ?
C112 N12 Yb4 128.3(6) . . ?
C112 N12 C108 117.2(7) . . ?
C95 N10 Yb3 128.8(6) . 2_675 ?
C95 N10 C91 118.3(7) . . ?
C91 N10 Yb3 110.9(5) . 2_675 ?
C86 N9 C87 121.0(9) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.4(9) . . ?
C107 C106 H106 119.3 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(8) . . ?
C108 C109 C104 119.8(8) . . ?
C110 C109 C108 116.2(8) . . ?
C110 C109 C104 124.0(8) . . ?
C97 O16 C96 116.6(10) . . ?
N12 C108 C109 122.7(8) . . ?
N12 C108 C107 116.9(7) . . ?
C109 C108 C107 120.2(8) . . ?
C30 C31 C26 118.0(8) . . ?
C32 C31 C26 124.1(8) . . ?
C32 C31 C30 117.9(8) . . ?
C105 C104 C109 119.2(8) . . ?
C105 C104 N11 125.4(8) . . ?
C109 C104 N11 115.4(8) . . ?
C25 N3 C26 117.1(8) . . ?
O10 C60 C61 116.9(9) . . ?
O10 C60 C59 122.9(9) . . ?
C59 C60 C61 120.2(9) . . ?
C89 C88 H88 118.4 . . ?
C87 C88 C89 123.1(9) . . ?
C87 C88 H88 118.4 . . ?
C36 O5 C35 117.3(10) . . ?
C103 N11 C104 120.5(8) . . ?
N6 C47 C46 116.6(7) . . ?
N6 C47 C48 121.6(7) . . ?
C48 C47 C46 121.8(7) . . ?
C91 C92 C87 119.2(8) . . ?
C91 C92 C93 117.6(8) . . ?
C93 C92 C87 123.3(8) . . ?
N10 C95 H95 118.4 . . ?
N10 C95 C94 123.2(9) . . ?
C94 C95 H95 118.4 . . ?
C8 N1 C9 117.5(9) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(9) . . ?
C34 C33 H33 120.4 . . ?
C15 C14 C9 121.9(9) . . ?
C15 C14 C13 117.5(9) . . ?
C13 C14 C9 120.5(8) . . ?
C31 C26 N3 118.2(8) . . ?
C27 C26 C31 119.4(8) . . ?
C27 C26 N3 122.4(8) . . ?
N8 C74 C75 122.2(8) . . ?
N8 C74 C73 116.9(8) . . ?
C75 C74 C73 120.9(8) . . ?
C13 N2 Yb2 114.5(5) . . ?
C17 N2 Yb2 129.0(7) . . ?
C17 N2 C13 116.3(8) . . ?
O7 C53 C54 123.5(8) . . ?
O7 C53 C52 115.3(9) . . ?
C54 C53 C52 121.1(9) . . ?
N4 C30 C31 121.6(8) . . ?
N4 C30 C29 116.9(7) . . ?
C31 C30 C29 121.5(7) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C12 C11 C10 121.7(9) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C45 H45 118.9 . . ?
C46 C45 C44 122.2(8) . . ?
C44 C45 H45 118.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(8) . . ?
C28 C27 H27 119.2 . . ?
N10 C91 C90 116.6(7) . . ?
N10 C91 C92 121.9(8) . . ?
C92 C91 C90 121.5(8) . . ?
O20 C119 C118 115.7(9) . . ?
O20 C119 C120 123.7(9) . . ?
C120 C119 C118 120.4(9) . . ?
C109 C110 H110 119.7 . . ?
C111 C110 C109 120.6(9) . . ?
C111 C110 H110 119.7 . . ?
C78 C77 H77 120.7 . . ?
C76 C77 C78 118.6(9) . . ?
C76 C77 H77 120.7 . . ?
N4 C34 C33 122.7(8) . . ?
N4 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C48 C43 N5 116.3(7) . . ?
C44 C43 N5 124.5(8) . . ?
C44 C43 C48 119.1(7) . . ?
N6 C51 C50 124.3(8) . . ?
N6 C51 H51 117.8 . . ?
C50 C51 H51 117.8 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(8) . . ?
C50 C49 H49 120.2 . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.7(9) . . ?
C94 C93 H93 120.2 . . ?
O9 C58 C59 122.6(9) . . ?
O9 C58 C57 115.9(9) . . ?
C59 C58 C57 121.4(10) . . ?
O4 C29 Yb1 41.2(3) . 2_766 ?
O4 C29 C30 118.4(7) . . ?
O4 C29 C28 123.3(8) . . ?
C30 C29 Yb1 82.5(5) . 2_766 ?
C28 C29 Yb1 152.3(6) . 2_766 ?
C28 C29 C30 118.2(8) . . ?
O8 C55 C54 123.4(9) . . ?
O8 C55 C56 117.0(9) . . ?
C54 C55 C56 119.6(9) . . ?
C110 C111 H111 120.7 . . ?
C110 C111 C112 118.5(9) . . ?
C112 C111 H111 120.7 . . ?
N1 C8 H8 119.1 . . ?
N1 C8 C5 121.9(9) . . ?
C5 C8 H8 119.1 . . ?
C74 C75 C70 119.5(8) . . ?
C76 C75 C74 117.6(9) . . ?
C76 C75 C70 122.9(9) . . ?
C4 C5 C8 122.7(9) . . ?
C6 C5 C8 119.3(9) . . ?
C6 C5 C4 118.0(9) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 C11 123.6(10) . . ?
C9 C10 H10 118.2 . . ?
N3 C25 H25 116.8 . . ?
N3 C25 C22 126.4(10) . . ?
C22 C25 H25 116.8 . . ?
C119 C118 H11E 109.5 . . ?
C119 C118 H11F 109.5 . . ?
C119 C118 H11G 109.5 . . ?
H11E C118 H11F 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C45 C44 H44 119.4 . . ?
C43 C44 C45 121.2(8) . . ?
C43 C44 H44 119.4 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.7(10) . . ?
C2 C3 H3 120.6 . . ?
C101 C102 H102 120.6 . . ?
C97 C102 H102 120.6 . . ?
C97 C102 C101 118.8(10) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(9) . . ?
C29 C28 H28 119.7 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C68 C67 C66 119.8(9) . . ?
O13 C73 C72 124.8(8) . . ?
O13 C73 C74 117.6(8) . . ?
C72 C73 C74 117.6(8) . . ?
O17 C107 Yb4 39.6(3) . . ?
O17 C107 C106 124.6(8) . . ?
O17 C107 C108 117.3(7) . . ?
C106 C107 Yb4 157.2(6) . . ?
C106 C107 C108 118.1(8) . . ?
C108 C107 Yb4 80.4(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 121.9(10) . . ?
C3 C4 H4 119.0 . . ?
N7 C69 H69 118.5 . . ?
N7 C69 C66 122.9(9) . . ?
C66 C69 H69 118.5 . . ?
C60 C59 H59 117.1 . . ?
C58 C59 C60 125.8(9) . . ?
C58 C59 H59 117.1 . . ?
O18 C114 C113 117.2(9) . . ?
O18 C114 C115 124.7(9) . . ?
C115 C114 C113 118.1(9) . . ?
C67 C66 C69 120.7(9) . . ?
C65 C66 C67 117.9(8) . . ?
C65 C66 C69 121.4(9) . . ?
C119 C120 H120 117.5 . . ?
C119 C120 C121 125.1(10) . . ?
C121 C120 H120 117.5 . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C63 C64 C65 117.8(9) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(10) . . ?
C16 C15 H15 120.4 . . ?
O2 C12 C11 124.7(8) . . ?
O2 C12 C13 118.3(7) . . ?
C11 C12 C13 117.0(8) . . ?
N7 C70 C75 117.7(8) . . ?
C71 C70 N7 123.7(9) . . ?
C71 C70 C75 118.5(8) . . ?
C2 C7 H7 120.8 . . ?
C2 C7 C6 118.3(10) . . ?
C6 C7 H7 120.8 . . ?
N1 C9 C14 118.3(8) . . ?
C10 C9 N1 125.2(9) . . ?
C10 C9 C14 116.3(9) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(10) . . ?
C17 C16 H16 120.4 . . ?
C95 C94 H94 120.4 . . ?
C93 C94 C95 119.2(9) . . ?
C93 C94 H94 120.4 . . ?
N5 C42 H42 119.2 . . ?
N5 C42 C39 121.7(8) . . ?
C39 C42 H42 119.2 . . ?
N12 C112 C111 124.5(9) . . ?
N12 C112 H112 117.8 . . ?
C111 C112 H112 117.8 . . ?
C102 C101 H101 119.2 . . ?
C102 C101 C100 121.5(10) . . ?
C100 C101 H101 119.2 . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C114 C115 H115 118.8 . . ?
C116 C115 C114 122.4(9) . . ?
C116 C115 H115 118.8 . . ?
O21 C121 C120 124.8(9) . . ?
O21 C121 C122 115.6(10) . . ?
C120 C121 C122 119.5(10) . . ?
C14 C13 C12 120.8(8) . . ?
N2 C13 C14 122.0(8) . . ?
N2 C13 C12 117.2(8) . . ?
C66 C65 C64 122.6(9) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
O1 C2 C3 115.8(10) . . ?
C7 C2 O1 122.8(10) . . ?
C7 C2 C3 121.3(10) . . ?
C67 C68 H68 119.2 . . ?
C63 C68 C67 121.6(10) . . ?
C63 C68 H68 119.2 . . ?
C38 C39 C42 121.4(9) . . ?
C40 C39 C42 119.7(9) . . ?
C40 C39 C38 118.7(10) . . ?
O12 C63 C64 122.9(9) . . ?
C68 C63 O12 116.9(9) . . ?
C68 C63 C64 120.2(9) . . ?
C21 C22 C25 119.3(11) . . ?
C23 C22 C25 121.3(11) . . ?
C23 C22 C21 119.4(12) . . ?
C84 C83 C86 123.4(12) . . ?
C84 C83 C82 119.9(12) . . ?
C82 C83 C86 116.7(13) . . ?
O19 C116 C115 125.4(10) . . ?
O19 C116 C117 116.0(10) . . ?
C115 C116 C117 118.6(10) . . ?
C101 C100 C103 120.7(9) . . ?
C99 C100 C101 118.5(10) . . ?
C99 C100 C103 120.7(10) . . ?
C5 C6 C7 121.7(10) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N11 C103 C100 123.0(9) . . ?
N11 C103 H103 118.5 . . ?
C100 C103 H103 118.5 . . ?
C102 C97 O16 113.9(10) . . ?
C98 C97 O16 125.0(11) . . ?
C98 C97 C102 121.1(11) . . ?
N9 C86 C83 121.4(11) . . ?
N9 C86 H86 119.3 . . ?
C83 C86 H86 119.3 . . ?
N2 C17 C16 125.7(10) . . ?
N2 C17 H17 117.1 . . ?
C16 C17 H17 117.1 . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C53 C54 H54 117.1 . . ?
C55 C54 C53 125.8(9) . . ?
C55 C54 H54 117.1 . . ?
C41 C36 O5 124.7(11) . . ?
C37 C36 O5 116.5(11) . . ?
C37 C36 C41 118.8(11) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C18 O3 C19 119.4(14) . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C37 119.5(11) . . ?
C37 C38 H38 120.2 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11I 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(11) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 118.8(11) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C22 C21 H21 118.4 . . ?
C20 C21 C22 123.3(14) . . ?
C20 C21 H21 118.4 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C20 C19 O3 113.4(12) . . ?
C20 C19 C24 124.6(13) . . ?
C24 C19 O3 121.7(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C83 C84 H84 118.3 . . ?
C83 C84 C85 123.3(15) . . ?
C85 C84 H84 118.3 . . ?
C100 C99 H99 119.5 . . ?
C100 C99 C98 120.9(12) . . ?
C98 C99 H99 119.5 . . ?
C36 C37 C38 122.9(12) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 117.9(14) . . ?
C24 C23 H23 121.0 . . ?
C21 C20 H20 121.5 . . ?
C19 C20 C21 117.1(13) . . ?
C19 C20 H20 121.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C84 C85 H85 121.7 . . ?
C80 C85 C84 116.5(17) . . ?
C80 C85 H85 121.7 . . ?
C79 O14 C80 110.0(18) . . ?
C85 C80 O14 130.1(17) . . ?
C81 C80 C85 126.8(17) . . ?
C81 C80 O14 103.1(17) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C97 C98 C99 119.1(12) . . ?
C97 C98 H98 120.5 . . ?
C99 C98 H98 120.5 . . ?
C83 C82 H82 122.2 . . ?
C83 C82 C81 115.7(15) . . ?
C81 C82 H82 122.2 . . ?
C80 C81 C82 117.7(16) . . ?
C80 C81 H81 121.2 . . ?
C82 C81 H81 121.2 . . ?
C19 C24 C23 117.7(15) . . ?
C19 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
O16 C96 H96A 109.5 . . ?
O16 C96 H96B 109.5 . . ?
O16 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C79 H79A 109.5 . . ?
O14 C79 H79B 109.5 . . ?
O14 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N15 C126 C125 173(3) . . ?
C126 C125 H12D 109.5 . . ?
C126 C125 H12E 109.5 . . ?
C126 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C124 C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
C124 C123 H12I 109.5 . . ?
N13 C124 C123 143(2) . . ?
N14 C128 C127 115(4) . . ?
C128 C127 H12J 109.5 . . ?
C128 C127 H12K 109.5 . . ?
C128 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?

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
Yb1 O2 C12 C11 -21.5(15) . . . . ?
Yb1 O2 C12 C13 155.7(7) . . . . ?
Yb1 O9 C58 C59 30.7(14) . . . . ?
Yb1 O9 C58 C57 -149.8(8) . . . . ?
Yb1 O6 C46 Yb2 154.8(10) . . . . ?
Yb1 O6 C46 C47 176.6(5) . . . . ?
Yb1 O6 C46 C45 -3.4(14) . . . . ?
Yb1 O4 C29 C30 -32.3(9) 2_766 . . . ?
Yb1 O4 C29 C28 149.1(7) 2_766 . . . ?
Yb1 O10 C60 C61 159.3(6) . . . . ?
Yb1 O10 C60 C59 -19.2(13) . . . . ?
Yb1 N4 C30 C31 -163.1(6) 2_766 . . . ?
Yb1 N4 C30 C29 17.7(9) 2_766 . . . ?
Yb1 N4 C34 C33 162.2(6) 2_766 . . . ?
Yb1 C29 C28 C27 -140.9(10) 2_766 . . . ?
Yb2 O2 C12 C11 171.9(7) . . . . ?
Yb2 O2 C12 C13 -10.9(10) . . . . ?
Yb2 O8 C55 C54 2.7(16) . . . . ?
Yb2 O8 C55 C56 -178.7(7) . . . . ?
Yb2 O6 C46 C47 21.7(9) . . . . ?
Yb2 O6 C46 C45 -158.3(6) . . . . ?
Yb2 O7 C53 C54 7.3(15) . . . . ?
Yb2 O7 C53 C52 -173.8(8) . . . . ?
Yb2 O4 C29 Yb1 152.2(8) . . . 2_766 ?
Yb2 O4 C29 C30 119.9(7) . . . . ?
Yb2 O4 C29 C28 -58.7(11) . . . . ?
Yb2 N6 C47 C46 -15.5(8) . . . . ?
Yb2 N6 C47 C48 163.6(6) . . . . ?
Yb2 N6 C51 C50 -166.8(6) . . . . ?
Yb2 C46 C47 N6 11.3(6) . . . . ?
Yb2 C46 C47 C48 -167.8(7) . . . . ?
Yb2 C46 C45 C44 139.5(13) . . . . ?
Yb2 N2 C13 C14 -176.8(7) . . . . ?
Yb2 N2 C13 C12 3.2(10) . . . . ?
Yb2 N2 C17 C16 176.1(8) . . . . ?
Yb3 O15 C90 C89 -149.1(7) 2_675 . . . ?
Yb3 O15 C90 C91 30.4(9) 2_675 . . . ?
Yb3 O17 C107 Yb4 -154.8(10) . . . . ?
Yb3 O17 C107 C106 2.5(14) . . . . ?
Yb3 O17 C107 C108 -178.4(6) . . . . ?
Yb3 O18 C114 C113 -172.8(7) . . . . ?
Yb3 O18 C114 C115 7.2(16) . . . . ?
Yb3 O13 C73 C72 22.5(14) . . . . ?
Yb3 O13 C73 C74 -158.7(6) . . . . ?
Yb3 C90 C89 C88 135.0(11) 2_675 . . . ?
Yb3 C90 C91 N10 14.3(6) 2_675 . . . ?
Yb3 C90 C91 C92 -167.3(8) 2_675 . . . ?
Yb3 O19 C116 C115 -24.1(16) . . . . ?
Yb3 O19 C116 C117 157.8(8) . . . . ?
Yb3 N10 C95 C94 -161.5(7) 2_675 . . . ?
Yb3 N10 C91 C90 -19.1(8) 2_675 . . . ?
Yb3 N10 C91 C92 162.5(6) 2_675 . . . ?
Yb4 O15 C90 Yb3 -149.4(8) . . . 2_675 ?
Yb4 O15 C90 C89 61.6(11) . . . . ?
Yb4 O15 C90 C91 -118.9(7) . . . . ?
Yb4 O20 C119 C118 171.1(7) . . . . ?
Yb4 O20 C119 C120 -13.8(15) . . . . ?
Yb4 O17 C107 C106 157.3(7) . . . . ?
Yb4 O17 C107 C108 -23.6(9) . . . . ?
Yb4 O21 C121 C120 12.1(17) . . . . ?
Yb4 O21 C121 C122 -169.7(7) . . . . ?
Yb4 O13 C73 C72 -171.2(7) . . . . ?
Yb4 O13 C73 C74 7.7(10) . . . . ?
Yb4 N8 C74 C75 174.2(7) . . . . ?
Yb4 N8 C74 C73 -5.0(10) . . . . ?
Yb4 N12 C108 C109 -159.3(7) . . . . ?
Yb4 N12 C108 C107 16.1(10) . . . . ?
Yb4 N12 C112 C111 161.6(7) . . . . ?
O15 C90 C89 C88 -175.9(8) . . . . ?
O15 C90 C91 N10 -5.6(11) . . . . ?
O15 C90 C91 C92 172.9(7) . . . . ?
O2 C12 C13 C14 -175.5(8) . . . . ?
O2 C12 C13 N2 4.6(12) . . . . ?
O9 C58 C59 C60 -2.0(17) . . . . ?
O8 C55 C54 C53 3.1(18) . . . . ?
O20 C119 C120 C121 -2.0(18) . . . . ?
O6 C46 C47 N6 -2.6(11) . . . . ?
O6 C46 C47 C48 178.3(7) . . . . ?
O6 C46 C45 C44 178.8(8) . . . . ?
O18 C114 C115 C116 6.1(17) . . . . ?
O7 C53 C54 C55 -7.9(17) . . . . ?
O4 C29 C28 C27 172.4(8) . . . . ?
O10 C60 C59 C58 -3.4(16) . . . . ?
C78 N8 C74 C75 -1.8(13) . . . . ?
C78 N8 C74 C73 179.0(8) . . . . ?
C78 C77 C76 C75 0.8(15) . . . . ?
N4 C30 C29 Yb1 -13.4(7) . . . 2_766 ?
N4 C30 C29 O4 7.3(12) . . . . ?
N4 C30 C29 C28 -174.0(8) . . . . ?
C90 C89 C88 C87 2.2(15) . . . . ?
C89 C90 C91 N10 174.0(8) . . . . ?
C89 C90 C91 C92 -7.6(12) . . . . ?
C46 C45 C44 C43 1.6(13) . . . . ?
N5 C43 C44 C45 176.4(8) . . . . ?
N5 C42 C39 C38 -5.6(16) . . . . ?
N5 C42 C39 C40 169.9(11) . . . . ?
N7 C69 C66 C67 11.3(14) . . . . ?
N7 C69 C66 C65 -168.3(9) . . . . ?
C87 N9 C86 C83 -177.4(9) . . . . ?
C87 C92 C91 C90 3.9(12) . . . . ?
C87 C92 C91 N10 -177.8(8) . . . . ?
C87 C92 C93 C94 -179.2(9) . . . . ?
C113 C114 C115 C116 -173.9(10) . . . . ?
N8 C78 C77 C76 1.2(16) . . . . ?
N8 C74 C75 C70 -175.4(8) . . . . ?
N8 C74 C75 C76 3.5(14) . . . . ?
N8 C74 C73 O13 -1.2(12) . . . . ?
N8 C74 C73 C72 177.8(8) . . . . ?
C48 C43 C44 C45 1.1(13) . . . . ?
C71 C72 C73 O13 177.7(9) . . . . ?
C71 C72 C73 C74 -1.2(14) . . . . ?
C72 C71 C70 N7 178.3(9) . . . . ?
C72 C71 C70 C75 0.8(14) . . . . ?
C105 C106 C107 Yb4 -137.7(13) . . . . ?
C105 C106 C107 O17 -177.0(8) . . . . ?
C105 C106 C107 C108 3.9(13) . . . . ?
C105 C104 N11 C103 -33.3(14) . . . . ?
N12 C108 C107 Yb4 -11.7(7) . . . . ?
N12 C108 C107 O17 3.3(12) . . . . ?
N12 C108 C107 C106 -177.5(8) . . . . ?
N10 C95 C94 C93 2.0(15) . . . . ?
N9 C87 C88 C89 176.0(9) . . . . ?
N9 C87 C92 C91 -179.0(8) . . . . ?
N9 C87 C92 C93 1.4(13) . . . . ?
C106 C105 C104 C109 -3.4(13) . . . . ?
C106 C105 C104 N11 179.9(8) . . . . ?
C109 C108 C107 Yb4 163.8(8) . . . . ?
C109 C108 C107 O17 178.8(8) . . . . ?
C109 C108 C107 C106 -2.0(13) . . . . ?
C109 C104 N11 C103 149.9(9) . . . . ?
C109 C110 C111 C112 2.0(15) . . . . ?
O16 C97 C98 C99 179.6(13) . . . . ?
C108 N12 C112 C111 -0.7(14) . . . . ?
C108 C109 C104 C105 5.2(13) . . . . ?
C108 C109 C104 N11 -177.8(8) . . . . ?
C108 C109 C110 C111 2.6(14) . . . . ?
C31 C26 C27 C28 5.3(14) . . . . ?
C31 C30 C29 Yb1 167.4(8) . . . 2_766 ?
C31 C30 C29 O4 -171.9(7) . . . . ?
C31 C30 C29 C28 6.8(13) . . . . ?
C104 C105 C106 C107 -1.3(14) . . . . ?
C104 C109 C108 N12 172.8(8) . . . . ?
C104 C109 C108 C107 -2.5(13) . . . . ?
C104 C109 C110 C111 -176.8(9) . . . . ?
C104 N11 C103 C100 179.2(9) . . . . ?
N3 C26 C27 C28 -175.4(8) . . . . ?
N3 C25 C22 C21 -171.7(11) . . . . ?
N3 C25 C22 C23 6.6(18) . . . . ?
C88 C87 N9 C86 -24.5(15) . . . . ?
C88 C87 C92 C91 2.9(13) . . . . ?
C88 C87 C92 C93 -176.8(9) . . . . ?
O5 C36 C41 C40 -178.4(13) . . . . ?
O5 C36 C37 C38 176.8(14) . . . . ?
C47 N6 C51 C50 -5.2(12) . . . . ?
C47 C46 C45 C44 -1.2(12) . . . . ?
C47 C48 C43 N5 -179.6(7) . . . . ?
C47 C48 C43 C44 -4.0(12) . . . . ?
C47 C48 C49 C50 -0.4(12) . . . . ?
C92 C87 N9 C86 157.5(10) . . . . ?
C92 C87 C88 C89 -6.1(14) . . . . ?
C92 C93 C94 C95 -2.9(14) . . . . ?
C95 N10 C91 C90 175.4(7) . . . . ?
C95 N10 C91 C92 -3.0(12) . . . . ?
N1 C8 C5 C4 4.6(15) . . . . ?
N1 C8 C5 C6 -177.7(10) . . . . ?
C14 C15 C16 C17 -0.9(17) . . . . ?
C26 C31 C30 N4 179.4(8) . . . . ?
C26 C31 C30 C29 -1.4(12) . . . . ?
C26 C31 C32 C33 178.3(8) . . . . ?
C26 N3 C25 C22 180.0(9) . . . . ?
C26 C27 C28 C29 0.3(14) . . . . ?
C74 C75 C70 N7 178.9(8) . . . . ?
C74 C75 C70 C71 -3.4(14) . . . . ?
C74 C75 C76 C77 -2.9(15) . . . . ?
C30 N4 C34 C33 -0.7(13) . . . . ?
C30 C31 C26 N3 176.1(8) . . . . ?
C30 C31 C26 C27 -4.6(12) . . . . ?
C30 C31 C32 C33 0.6(13) . . . . ?
C30 C29 C28 C27 -6.3(13) . . . . ?
C11 C10 C9 N1 178.3(10) . . . . ?
C11 C10 C9 C14 4.1(16) . . . . ?
C11 C12 C13 C14 1.9(13) . . . . ?
C11 C12 C13 N2 -178.0(8) . . . . ?
C61 C60 C59 C58 178.1(10) . . . . ?
C45 C46 C47 N6 177.4(7) . . . . ?
C45 C46 C47 C48 -1.7(11) . . . . ?
C32 C31 C26 N3 -1.6(13) . . . . ?
C32 C31 C26 C27 177.7(9) . . . . ?
C32 C31 C30 N4 -2.7(12) . . . . ?
C32 C31 C30 C29 176.4(8) . . . . ?
C32 C33 C34 N4 -1.4(14) . . . . ?
C91 C90 C89 C88 4.6(13) . . . . ?
C91 N10 C95 C94 1.0(13) . . . . ?
C91 C92 C93 C94 1.1(13) . . . . ?
C119 C120 C121 O21 2.7(19) . . . . ?
C119 C120 C121 C122 -175.5(11) . . . . ?
C110 C109 C108 N12 -6.6(13) . . . . ?
C110 C109 C108 C107 178.1(8) . . . . ?
C110 C109 C104 C105 -175.5(9) . . . . ?
C110 C109 C104 N11 1.5(13) . . . . ?
C110 C111 C112 N12 -3.1(16) . . . . ?
C77 C78 N8 Yb4 -176.1(7) . . . . ?
C77 C78 N8 C74 -0.6(14) . . . . ?
C34 N4 C30 C31 2.8(12) . . . . ?
C34 N4 C30 C29 -176.4(8) . . . . ?
C34 C33 C32 C31 1.4(14) . . . . ?
C43 N5 C42 C39 -176.8(8) . . . . ?
C43 C48 C47 N6 -174.7(7) . . . . ?
C43 C48 C47 C46 4.3(11) . . . . ?
C43 C48 C49 C50 177.8(8) . . . . ?
C51 N6 C47 C46 -180.0(7) . . . . ?
C51 N6 C47 C48 -0.9(11) . . . . ?
C51 C50 C49 C48 -5.2(13) . . . . ?
C49 C48 C47 N6 3.5(11) . . . . ?
C49 C48 C47 C46 -177.4(7) . . . . ?
C49 C48 C43 N5 2.3(12) . . . . ?
C49 C48 C43 C44 177.9(8) . . . . ?
C49 C50 C51 N6 8.4(13) . . . . ?
C93 C92 C91 C90 -176.4(8) . . . . ?
C93 C92 C91 N10 1.9(12) . . . . ?
C8 N1 C9 C14 -136.7(10) . . . . ?
C8 N1 C9 C10 49.2(15) . . . . ?
C8 C5 C4 C3 178.3(9) . . . . ?
C8 C5 C6 C7 -179.1(10) . . . . ?
C75 C74 C73 O13 179.6(8) . . . . ?
C75 C74 C73 C72 -1.4(13) . . . . ?
C10 C11 C12 O2 176.0(9) . . . . ?
C10 C11 C12 C13 -1.2(14) . . . . ?
C25 N3 C26 C31 -141.6(9) . . . . ?
C25 N3 C26 C27 39.1(13) . . . . ?
C25 C22 C21 C20 177.3(12) . . . . ?
C25 C22 C23 C24 -176.5(12) . . . . ?
C118 C119 C120 C121 172.8(11) . . . . ?
C102 C101 C100 C103 178.7(10) . . . . ?
C102 C101 C100 C99 1.1(17) . . . . ?
C102 C97 C98 C99 2(2) . . . . ?
C67 C66 C65 C64 -1.3(15) . . . . ?
C67 C68 C63 O12 -179.6(10) . . . . ?
C67 C68 C63 C64 1.2(17) . . . . ?
C73 C74 C75 C70 3.8(13) . . . . ?
C73 C74 C75 C76 -177.3(9) . . . . ?
C4 C5 C6 C7 -1.4(16) . . . . ?
C4 C3 C2 O1 -178.1(9) . . . . ?
C4 C3 C2 C7 1.6(16) . . . . ?
C69 N7 C70 C71 40.1(14) . . . . ?
C69 N7 C70 C75 -142.4(9) . . . . ?
C69 C66 C65 C64 178.4(9) . . . . ?
C114 C115 C116 O19 2.0(18) . . . . ?
C114 C115 C116 C117 -179.9(11) . . . . ?
C66 C67 C68 C63 -2.1(17) . . . . ?
C15 C14 C9 N1 2.3(15) . . . . ?
C15 C14 C9 C10 176.9(10) . . . . ?
C15 C14 C13 N2 0.1(14) . . . . ?
C15 C14 C13 C12 -179.8(9) . . . . ?
C15 C16 C17 N2 -0.2(19) . . . . ?
C12 C11 C10 C9 -1.9(17) . . . . ?
C70 N7 C69 C66 -178.6(8) . . . . ?
C70 C71 C72 C73 1.5(15) . . . . ?
C70 C75 C76 C77 176.0(9) . . . . ?
C9 N1 C8 C5 -177.8(9) . . . . ?
C9 C14 C15 C16 -179.2(11) . . . . ?
C9 C14 C13 N2 -179.8(9) . . . . ?
C9 C14 C13 C12 0.3(14) . . . . ?
C42 N5 C43 C48 -155.9(8) . . . . ?
C42 N5 C43 C44 28.8(13) . . . . ?
C42 C39 C38 C37 177.2(12) . . . . ?
C42 C39 C40 C41 -179.0(12) . . . . ?
C112 N12 C108 C109 5.8(13) . . . . ?
C112 N12 C108 C107 -178.8(8) . . . . ?
C101 C102 C97 O16 -179.4(11) . . . . ?
C101 C102 C97 C98 -2(2) . . . . ?
C101 C100 C103 N11 0.8(15) . . . . ?
C101 C100 C99 C98 -1(2) . . . . ?
C76 C75 C70 N7 0.0(14) . . . . ?
C76 C75 C70 C71 177.7(9) . . . . ?
C13 C14 C15 C16 0.9(16) . . . . ?
C13 C14 C9 N1 -177.9(9) . . . . ?
C13 C14 C9 C10 -3.2(15) . . . . ?
C13 N2 C17 C16 1.2(16) . . . . ?
C65 C64 C63 O12 -179.5(9) . . . . ?
C65 C64 C63 C68 -0.3(15) . . . . ?
C2 C3 C4 C5 -0.7(15) . . . . ?
C2 C7 C6 C5 2.2(17) . . . . ?
C68 C67 C66 C69 -177.5(10) . . . . ?
C68 C67 C66 C65 2.1(15) . . . . ?
C39 C38 C37 C36 1(2) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C63 C64 C65 C66 0.4(15) . . . . ?
C22 C21 C20 C19 1(2) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
C83 C84 C85 C80 1(2) . . . . ?
C83 C82 C81 C80 2(2) . . . . ?
C100 C99 C98 C97 -1(2) . . . . ?
C6 C5 C4 C3 0.6(15) . . . . ?
C6 C7 C2 O1 177.3(10) . . . . ?
C6 C7 C2 C3 -2.4(17) . . . . ?
C103 C100 C99 C98 -178.3(12) . . . . ?
C97 C102 C101 C100 0.0(17) . . . . ?
C86 C83 C84 C85 175.6(13) . . . . ?
C86 C83 C82 C81 -176.9(12) . . . . ?
C17 N2 C13 C14 -1.1(14) . . . . ?
C17 N2 C13 C12 178.8(9) . . . . ?
C62 O12 C63 C64 1.1(14) . . . . ?
C62 O12 C63 C68 -178.1(10) . . . . ?
C57 C58 C59 C60 178.5(10) . . . . ?
O3 C19 C20 C21 -177.0(12) . . . . ?
O3 C19 C24 C23 177.3(13) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C52 C53 C54 C55 173.3(11) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
C41 C36 C37 C38 -2(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C56 C55 C54 C53 -175.5(11) . . . . ?
C84 C83 C86 N9 2.9(19) . . . . ?
C84 C83 C82 C81 2(2) . . . . ?
C84 C85 C80 O14 179.4(14) . . . . ?
C84 C85 C80 C81 4(3) . . . . ?
C99 C100 C103 N11 178.4(11) . . . . ?
C37 C36 C41 C40 0(2) . . . . ?
C23 C22 C21 C20 -1(2) . . . . ?
C20 C19 C24 C23 4(2) . . . . ?
C1 O1 C2 C3 170.3(11) . . . . ?
C1 O1 C2 C7 -9.4(16) . . . . ?
C85 C80 C81 C82 -5(3) . . . . ?
O14 C80 C81 C82 178.6(13) . . . . ?
C35 O5 C36 C41 -3(2) . . . . ?
C35 O5 C36 C37 178.3(14) . . . . ?
C82 C83 C86 N9 -178.1(12) . . . . ?
C82 C83 C84 C85 -3(2) . . . . ?
C24 C19 C20 C21 -3(2) . . . . ?
C96 O16 C97 C102 177.6(13) . . . . ?
C96 O16 C97 C98 0(2) . . . . ?
C18 O3 C19 C20 176.6(16) . . . . ?
C18 O3 C19 C24 2(2) . . . . ?
C79 O14 C80 C85 10(3) . . . . ?
C79 O14 C80 C81 -173.1(16) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1544674'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H54 N6 O11 Tb2), C2 H3 N'
_chemical_formula_sum            'C124 H111 N13 O22 Tb4'
_chemical_formula_weight         2770.93
_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'
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'
Tb Tb -0.1723 4.1537 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0380(6)
_cell_length_b                   19.7829(8)
_cell_length_c                   20.3633(8)
_cell_angle_alpha                76.7080(10)
_cell_angle_beta                 73.0480(10)
_cell_angle_gamma                87.7160(10)
_cell_volume                     6012.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            255204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17905
_reflns_number_total             21167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         21167
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+23.6665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\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
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C67(H67), C65(H65), C64(H64), C68(H68), C95(H95), C105(H105),
 C72(H72), C106(H106), C71(H71), C102(H102), C78(H78), C81(H81), C120(H120),
 C115(H115), C110(H110), C94(H94), C111(H111), C93(H93), C82(H82), C86(H86),
 C89(H89), C84(H84), C85(H85), C99(H99), C76(H76), C77(H77), C69(H69), C88(H88),
  C98(H98), C112(H112), C103(H103), C17(H17), C59(H59), C20(H20), C4(H4),
 C40(H40), C38(H38), C41(H41), C6(H6), C45(H45), C16(H16), C37(H37), C51(H51),
 C7(H7), C50(H50), C49(H49), C33(H33), C28(H28), C10(H10), C44(H44), C15(H15),
 C23(H23), C11(H11J), C27(H27), C8(H8), C24(H24), C42(H42), C25(H25), C54(H54),
 C32(H32), C21(H21), C34(H34), C3(H3)
3.b Idealised Me refined as rotating group:
 C117(H11A,H11B,H11C), C113(H11D,H11E,H11F), C122(H12A,H12B,H12C), C118(H11G,
 H11H,H11I), C96(H96A,H96B,H96C), C62(H62A,H62B,H62C), C79(H79A,H79B,H79C),
 C1(H1A,H1B,H1C), C56(H56A,H56B,H56C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C),
  C52(H52A,H52B,H52C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C123(H12D,H12E,
 H12F)
;
_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
Tb3 Tb 0.87535(2) 0.50143(2) 0.51314(2) 0.03163(6) Uani 1 1 d . . . . .
Tb4 Tb 0.99937(2) 0.60477(2) 0.59742(2) 0.03330(6) Uani 1 1 d . . . . .
O21 O 0.7320(2) 0.53086(19) 0.52440(19) 0.0467(9) Uani 1 1 d . . . . .
O14 O 0.3715(3) 0.4065(2) 0.0897(2) 0.0659(12) Uani 1 1 d . . . . .
O20 O 0.7944(2) 0.4548(2) 0.63017(18) 0.0489(9) Uani 1 1 d . . . . .
O13 O 0.8805(2) 0.60830(16) 0.54645(16) 0.0348(7) Uani 1 1 d . . . . .
O15 O 0.8639(2) 0.45296(18) 0.41718(18) 0.0419(8) Uani 1 1 d . . . . .
O16 O 1.0922(4) -0.0982(3) 0.9279(3) 0.1024(19) Uani 1 1 d . U . . .
O19 O 0.9036(2) 0.66116(18) 0.67371(17) 0.0432(8) Uani 1 1 d . . . . .
O22 O 1.0158(2) 0.5011(2) 0.43059(19) 0.0343(8) Uani 1 1 d . . . . .
O12 O 0.6961(6) 1.1446(5) 0.2147(6) 0.193(4) Uani 1 1 d . U . . .
O17 O 0.9203(2) 0.38313(17) 0.52251(16) 0.0379(8) Uani 1 1 d . . . . .
O18 O 0.9554(3) 0.5244(2) 0.70451(19) 0.0557(10) Uani 1 1 d . . . . .
N12 N 0.9837(3) 0.2706(2) 0.4727(2) 0.0388(9) Uani 1 1 d . . . . .
N8 N 0.8796(2) 0.6088(2) 0.4141(2) 0.0371(9) Uani 1 1 d . . . . .
N11 N 0.9892(3) 0.1448(2) 0.7046(2) 0.0509(11) Uani 1 1 d . . . . .
N10 N 0.8966(3) 0.3520(2) 0.3460(2) 0.0435(10) Uani 1 1 d . . . . .
N7 N 0.7632(3) 0.8396(3) 0.3840(3) 0.0585(13) Uani 1 1 d . . . . .
C117 C 0.7879(5) 0.6981(4) 0.7576(4) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.822582 0.736525 0.757536 0.132 Uiso 1 1 calc GR . . . .
H11B H 0.751502 0.679539 0.804609 0.132 Uiso 1 1 calc GR . . . .
H11C H 0.751949 0.713621 0.726973 0.132 Uiso 1 1 calc GR . . . .
C113 C 0.8803(6) 0.4521(4) 0.8129(4) 0.095(3) Uani 1 1 d . . . . .
H11D H 0.874010 0.415840 0.790289 0.142 Uiso 1 1 calc GR . . . .
H11E H 0.829116 0.452661 0.851552 0.142 Uiso 1 1 calc GR . . . .
H11F H 0.930388 0.443892 0.830111 0.142 Uiso 1 1 calc GR . . . .
C122 C 0.5983(5) 0.5864(5) 0.5556(4) 0.096(3) Uani 1 1 d . . . . .
H12A H 0.624083 0.630656 0.527881 0.144 Uiso 1 1 calc GR . . . .
H12B H 0.555335 0.592741 0.597608 0.144 Uiso 1 1 calc GR . . . .
H12C H 0.570984 0.565500 0.528638 0.144 Uiso 1 1 calc GR . . . .
C97 C 1.0739(5) -0.0364(4) 0.8892(4) 0.081(2) Uani 1 1 d . . . . .
C101 C 1.0657(6) 0.0866(4) 0.8573(4) 0.100(3) Uani 1 1 d . U . . .
H101 H 1.074190 0.129721 0.865617 0.121 Uiso 1 1 calc R . . . .
C67 C 0.7261(5) 0.9569(5) 0.2846(5) 0.097(3) Uani 1 1 d . U . . .
H67 H 0.728024 0.913890 0.273171 0.117 Uiso 1 1 calc R . . . .
C65 C 0.7313(6) 1.0234(5) 0.3650(6) 0.120(3) Uani 1 1 d . U . . .
H65 H 0.737768 1.027521 0.407899 0.143 Uiso 1 1 calc R . . . .
C64 C 0.7143(7) 1.0855(5) 0.3132(7) 0.121(3) Uani 1 1 d . U . . .
H64 H 0.707090 1.129169 0.323442 0.146 Uiso 1 1 calc R . . . .
C63 C 0.7098(7) 1.0754(6) 0.2515(7) 0.119(3) Uani 1 1 d . U . . .
C68 C 0.7119(6) 1.0151(6) 0.2363(6) 0.124(4) Uani 1 1 d . U . . .
H68 H 0.703972 1.010867 0.193939 0.148 Uiso 1 1 calc R . . . .
C95 C 0.9095(4) 0.3020(3) 0.3120(3) 0.0583(17) Uani 1 1 d . . . . .
H95 H 0.960073 0.276959 0.310342 0.070 Uiso 1 1 calc R . . . .
C105 C 0.9359(3) 0.2652(3) 0.6853(3) 0.0452(13) Uani 1 1 d . . . . .
H105 H 0.926027 0.265264 0.732648 0.054 Uiso 1 1 calc R . . . .
C118 C 0.6988(4) 0.4291(4) 0.7457(3) 0.074(2) Uani 1 1 d . . . . .
H11G H 0.732247 0.387956 0.750989 0.111 Uiso 1 1 calc GR . . . .
H11H H 0.637736 0.416606 0.763032 0.111 Uiso 1 1 calc GR . . . .
H11I H 0.712103 0.459619 0.771944 0.111 Uiso 1 1 calc GR . . . .
C73 C 0.8457(3) 0.6628(2) 0.5119(3) 0.0374(11) Uani 1 1 d . . . . .
C72 C 0.8079(3) 0.7166(3) 0.5404(3) 0.0478(13) Uani 1 1 d . . . . .
H72 H 0.801600 0.714759 0.587660 0.057 Uiso 1 1 calc R . . . .
C106 C 0.9171(3) 0.3242(3) 0.6401(3) 0.0414(12) Uani 1 1 d . . . . .
H106 H 0.893135 0.362023 0.658277 0.050 Uiso 1 1 calc R . . . .
C96 C 1.1252(9) -0.0967(5) 0.9857(6) 0.169(5) Uani 1 1 d . U . . .
H96A H 1.182589 -0.075412 0.967990 0.254 Uiso 1 1 calc GR . . . .
H96B H 1.127943 -0.143317 1.011964 0.254 Uiso 1 1 calc GR . . . .
H96C H 1.087340 -0.070422 1.015868 0.254 Uiso 1 1 calc GR . . . .
C62 C 0.6965(9) 1.1464(8) 0.1509(9) 0.213(8) Uani 1 1 d . U . . .
H62A H 0.687865 1.193105 0.127834 0.320 Uiso 1 1 calc GR . . . .
H62B H 0.650404 1.116503 0.151492 0.320 Uiso 1 1 calc GR . . . .
H62C H 0.751510 1.130882 0.125741 0.320 Uiso 1 1 calc GR . . . .
C71 C 0.7782(4) 0.7750(3) 0.4998(3) 0.0524(14) Uani 1 1 d . . . . .
H71 H 0.751467 0.810045 0.521349 0.063 Uiso 1 1 calc R . . . .
N9 N 0.6318(3) 0.4047(2) 0.2739(2) 0.0492(11) Uani 1 1 d . . . . .
C102 C 1.0858(7) 0.0265(5) 0.9011(5) 0.118(3) Uani 1 1 d . U . . .
H102 H 1.107257 0.029810 0.938034 0.142 Uiso 1 1 calc R . . . .
C78 C 0.8871(4) 0.6117(3) 0.3470(3) 0.0486(13) Uani 1 1 d . . . . .
H78 H 0.908869 0.573372 0.328912 0.058 Uiso 1 1 calc R . . . .
C119 C 0.7210(4) 0.4654(3) 0.6690(3) 0.0507(14) Uani 1 1 d . . . . .
C109 C 0.9809(3) 0.2064(3) 0.5904(3) 0.0413(12) Uani 1 1 d . . . . .
C104 C 0.9687(3) 0.2068(3) 0.6621(3) 0.0443(12) Uani 1 1 d . . . . .
C121 C 0.6685(4) 0.5394(3) 0.5754(4) 0.0575(15) Uani 1 1 d . . . . .
C90 C 0.8068(3) 0.4435(3) 0.3853(3) 0.0392(11) Uani 1 1 d . . . . .
C81 C 0.4583(4) 0.4884(3) 0.1168(3) 0.0505(13) Uani 1 1 d . . . . .
H81 H 0.443010 0.526021 0.086017 0.061 Uiso 1 1 calc R . . . .
C107 C 0.9333(3) 0.3278(3) 0.5689(3) 0.0362(11) Uani 1 1 d . . . . .
C120 C 0.6601(4) 0.5097(4) 0.6460(3) 0.0653(18) Uani 1 1 d . . . . .
H120 H 0.611235 0.519835 0.679781 0.078 Uiso 1 1 calc R . . . .
C108 C 0.9652(3) 0.2671(3) 0.5432(3) 0.0398(11) Uani 1 1 d . . . . .
C115 C 0.8373(4) 0.5764(4) 0.7734(3) 0.0691(18) Uani 1 1 d . . . . .
H115 H 0.790152 0.567251 0.813938 0.083 Uiso 1 1 calc R . . . .
C110 C 1.0086(4) 0.1480(3) 0.5618(3) 0.0506(14) Uani 1 1 d . . . . .
H110 H 1.017390 0.106357 0.591014 0.061 Uiso 1 1 calc R . . . .
C94 C 0.8528(4) 0.2837(3) 0.2780(3) 0.0585(16) Uani 1 1 d . . . . .
H94 H 0.865204 0.246989 0.255524 0.070 Uiso 1 1 calc R . . . .
C111 C 1.0223(4) 0.1521(3) 0.4926(3) 0.0567(15) Uani 1 1 d . . . . .
H111 H 1.039261 0.113309 0.473972 0.068 Uiso 1 1 calc R . . . .
C92 C 0.7622(3) 0.3764(3) 0.3120(3) 0.0465(13) Uani 1 1 d . . . . .
C74 C 0.8486(3) 0.6656(3) 0.4401(3) 0.0378(11) Uani 1 1 d . . . . .
C75 C 0.8213(3) 0.7247(3) 0.3989(3) 0.0434(12) Uani 1 1 d . . . . .
C93 C 0.7791(4) 0.3203(3) 0.2782(3) 0.0553(15) Uani 1 1 d . . . . .
H93 H 0.740236 0.308480 0.256210 0.066 Uiso 1 1 calc R . . . .
C80 C 0.4261(3) 0.4227(3) 0.1247(3) 0.0444(12) Uani 1 1 d . . . . .
C82 C 0.5140(4) 0.4981(3) 0.1554(3) 0.0480(13) Uani 1 1 d . . . . .
H82 H 0.535979 0.542490 0.149810 0.058 Uiso 1 1 calc R . . . .
C86 C 0.5985(3) 0.4549(3) 0.2390(3) 0.0450(12) Uani 1 1 d . . . . .
H86 H 0.613735 0.500212 0.237499 0.054 Uiso 1 1 calc R . . . .
C89 C 0.7330(3) 0.4828(3) 0.3856(3) 0.0499(14) Uani 1 1 d . . . . .
H89 H 0.721064 0.517337 0.410944 0.060 Uiso 1 1 calc R . . . .
C83 C 0.5374(3) 0.4436(3) 0.2016(3) 0.0414(12) Uani 1 1 d . . . . .
C84 C 0.5031(4) 0.3775(3) 0.2098(3) 0.0588(16) Uani 1 1 d . . . . .
H84 H 0.517167 0.340008 0.241260 0.071 Uiso 1 1 calc R . . . .
C116 C 0.8467(4) 0.6426(3) 0.7319(3) 0.0506(14) Uani 1 1 d . . . . .
C85 C 0.4486(4) 0.3675(3) 0.1716(4) 0.0631(17) Uani 1 1 d . . . . .
H85 H 0.426514 0.323114 0.177238 0.076 Uiso 1 1 calc R . . . .
C114 C 0.8923(5) 0.5218(3) 0.7600(3) 0.0640(17) Uani 1 1 d . . . . .
C99 C 1.0235(4) 0.0186(3) 0.7927(3) 0.0641(17) Uani 1 1 d . . . . .
H99 H 1.001858 0.015065 0.755884 0.077 Uiso 1 1 calc R . . . .
C70 C 0.7874(3) 0.7815(3) 0.4296(3) 0.0489(13) Uani 1 1 d . . . . .
C76 C 0.8305(4) 0.7245(3) 0.3283(3) 0.0527(14) Uani 1 1 d . . . . .
H76 H 0.813376 0.762611 0.299362 0.063 Uiso 1 1 calc R . . . .
C77 C 0.8644(4) 0.6689(3) 0.3020(3) 0.0573(15) Uani 1 1 d . . . . .
H77 H 0.872208 0.668988 0.254892 0.069 Uiso 1 1 calc R . . . .
C87 C 0.6895(3) 0.4200(3) 0.3109(3) 0.0464(13) Uani 1 1 d . . . . .
C69 C 0.7590(4) 0.8988(3) 0.3960(4) 0.077(2) Uani 1 1 d . . . . .
H69 H 0.769915 0.904855 0.436731 0.093 Uiso 1 1 calc R . . . .
C91 C 0.8209(3) 0.3898(3) 0.3471(3) 0.0430(12) Uani 1 1 d . . . . .
C66 C 0.7372(5) 0.9597(4) 0.3470(5) 0.081(2) Uani 1 1 d . U . . .
C88 C 0.6765(4) 0.4711(3) 0.3482(3) 0.0520(14) Uani 1 1 d . . . . .
H88 H 0.628303 0.498899 0.348573 0.062 Uiso 1 1 calc R . . . .
C98 C 1.0435(5) -0.0410(3) 0.8342(4) 0.0670(18) Uani 1 1 d . . . . .
H98 H 1.036369 -0.084025 0.825099 0.080 Uiso 1 1 calc R . . . .
C100 C 1.0343(4) 0.0835(3) 0.8033(3) 0.0530(14) Uani 1 1 d . . . . .
C112 C 1.0108(4) 0.2151(3) 0.4491(3) 0.0505(14) Uani 1 1 d . . . . .
H112 H 1.022987 0.217830 0.400982 0.061 Uiso 1 1 calc R . . . .
C103 C 1.0142(4) 0.1462(3) 0.7580(3) 0.0540(15) Uani 1 1 d . . . . .
H103 H 1.019879 0.188791 0.768482 0.065 Uiso 1 1 calc R . . . .
C79 C 0.3465(4) 0.4606(4) 0.0413(3) 0.073(2) Uani 1 1 d . . . . .
H79A H 0.397105 0.479868 0.003550 0.110 Uiso 1 1 calc GR . . . .
H79B H 0.319473 0.496108 0.064844 0.110 Uiso 1 1 calc GR . . . .
H79C H 0.305959 0.442485 0.022629 0.110 Uiso 1 1 calc GR . . . .
Tb1 Tb 0.54025(2) 1.08071(2) 0.02285(2) 0.02881(6) Uani 1 1 d . . . . .
Tb2 Tb 0.47098(2) 0.93166(2) 0.16225(2) 0.03021(6) Uani 1 1 d . . . . .
O3 O 0.4871(4) 1.3235(3) 0.6176(3) 0.0927(17) Uani 1 1 d . . . . .
O11 O 0.4344(2) 0.98898(17) 0.06142(18) 0.0314(8) Uani 1 1 d . . . . .
O6 O 0.6036(2) 0.97929(16) 0.07762(16) 0.0346(7) Uani 1 1 d . . . . .
O8 O 0.5677(2) 1.19139(17) 0.03292(19) 0.0436(8) Uani 1 1 d . . . . .
O5 O 1.2251(3) 0.6244(3) -0.0296(3) 0.101(2) Uani 1 1 d . . . . .
O2 O 0.5129(2) 1.14318(15) -0.08178(16) 0.0334(7) Uani 1 1 d . . . . .
O9 O 0.3264(2) 0.96062(19) 0.20443(19) 0.0472(9) Uani 1 1 d . . . . .
O7 O 0.6849(2) 1.11080(17) -0.04224(17) 0.0386(8) Uani 1 1 d . . . . .
O10 O 0.4034(2) 0.83463(17) 0.24383(18) 0.0440(8) Uani 1 1 d . . . . .
O4 O 0.4869(2) 1.05402(16) 0.15067(16) 0.0356(7) Uani 1 1 d . . . . .
O1 O -0.0011(4) 1.5767(3) -0.1548(4) 0.125(2) Uani 1 1 d . . . . .
N1 N 0.2801(3) 1.3612(2) -0.0644(3) 0.0515(12) Uani 1 1 d . . . . .
N5 N 0.8852(3) 0.8018(2) 0.0444(2) 0.0419(10) Uani 1 1 d . . . . .
N4 N 0.4756(3) 0.9623(2) 0.2750(2) 0.0455(10) Uani 1 1 d . . . . .
N2 N 0.3949(2) 1.14465(19) 0.0428(2) 0.0337(9) Uani 1 1 d . . . . .
N6 N 0.6038(2) 0.86625(19) 0.18031(19) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.4652(4) 1.1549(3) 0.3905(2) 0.0578(13) Uani 1 1 d . . . . .
C17 C 0.3321(3) 1.1420(3) 0.1021(3) 0.0417(12) Uani 1 1 d . . . . .
H17 H 0.330283 1.105160 0.140352 0.050 Uiso 1 1 calc R . . . .
C1 C -0.0449(11) 1.6118(8) -0.1056(9) 0.235(10) Uani 1 1 d . . . . .
H1A H -0.088476 1.639340 -0.122142 0.352 Uiso 1 1 calc GR . . . .
H1B H -0.004690 1.641608 -0.097780 0.352 Uiso 1 1 calc GR . . . .
H1C H -0.072313 1.579304 -0.062284 0.352 Uiso 1 1 calc GR . . . .
C59 C 0.2574(4) 0.8621(4) 0.2896(3) 0.0646(17) Uani 1 1 d . . . . .
H59 H 0.204838 0.845288 0.322794 0.078 Uiso 1 1 calc R . . . .
C20 C 0.5638(5) 1.3173(3) 0.4970(4) 0.0692(18) Uani 1 1 d . . . . .
H20 H 0.603710 1.352273 0.492142 0.083 Uiso 1 1 calc R . . . .
C56 C 0.5857(5) 1.3136(3) -0.0039(5) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.537435 1.324466 -0.023133 0.132 Uiso 1 1 calc GR . . . .
H56B H 0.632686 1.346717 -0.029414 0.132 Uiso 1 1 calc GR . . . .
H56C H 0.567727 1.315507 0.044870 0.132 Uiso 1 1 calc GR . . . .
C4 C 0.1628(5) 1.4524(4) -0.1838(4) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.189160 1.430157 -0.219933 0.103 Uiso 1 1 calc R . . . .
C40 C 1.0657(5) 0.7468(5) -0.0828(4) 0.094(3) Uani 1 1 d . U . . .
H40 H 1.054918 0.773263 -0.123436 0.113 Uiso 1 1 calc R . . . .
C38 C 1.0279(5) 0.7108(4) 0.0386(4) 0.088(2) Uani 1 1 d . U . . .
H38 H 0.990949 0.711701 0.083110 0.106 Uiso 1 1 calc R . . . .
C2 C 0.0656(5) 1.5309(4) -0.1433(5) 0.077(2) Uani 1 1 d . . . . .
C18 C 0.5341(7) 1.3851(4) 0.6099(5) 0.117(4) Uani 1 1 d . . . . .
H18A H 0.520275 1.421193 0.574564 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.595471 1.376938 0.595960 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.518411 1.398991 0.654017 0.175 Uiso 1 1 calc GR . . . .
C41 C 1.1404(6) 0.7065(5) -0.0894(4) 0.103(3) Uani 1 1 d . U . . .
H41 H 1.178910 0.706733 -0.133546 0.124 Uiso 1 1 calc R . . . .
C6 C 0.1554(6) 1.4708(5) -0.0748(5) 0.113(3) Uani 1 1 d . U . . .
H6 H 0.173721 1.462554 -0.034436 0.135 Uiso 1 1 calc R . . . .
C35 C 1.2844(6) 0.6211(6) -0.0948(5) 0.141(5) Uani 1 1 d . . . . .
H35A H 1.307438 0.666831 -0.119866 0.212 Uiso 1 1 calc GR . . . .
H35B H 1.254993 0.602581 -0.122032 0.212 Uiso 1 1 calc GR . . . .
H35C H 1.331143 0.591460 -0.087137 0.212 Uiso 1 1 calc GR . . . .
C46 C 0.6722(3) 0.9391(2) 0.0659(2) 0.0321(10) Uani 1 1 d . . . . .
C45 C 0.7409(3) 0.9507(2) 0.0055(3) 0.0363(11) Uani 1 1 d . . . . .
H45 H 0.741150 0.989649 -0.030307 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2680(4) 1.1924(3) 0.1101(3) 0.0513(14) Uani 1 1 d . . . . .
H16 H 0.223571 1.187974 0.152265 0.062 Uiso 1 1 calc R . . . .
C60 C 0.3269(3) 0.8174(3) 0.2828(3) 0.0502(14) Uani 1 1 d . . . . .
C37 C 1.1008(5) 0.6713(5) 0.0325(4) 0.105(3) Uani 1 1 d . U . . .
H37 H 1.112644 0.646628 0.073409 0.125 Uiso 1 1 calc R . . . .
C9 C 0.3445(4) 1.3095(2) -0.0686(3) 0.0415(12) Uani 1 1 d . . . . .
C51 C 0.6057(3) 0.8116(3) 0.2312(3) 0.0403(11) Uani 1 1 d . . . . .
H51 H 0.557112 0.801699 0.270662 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7468(3) 0.8353(2) 0.1130(2) 0.0327(10) Uani 1 1 d . . . . .
C7 C 0.0876(7) 1.5208(6) -0.0831(6) 0.129(4) Uani 1 1 d . U . . .
H7 H 0.060984 1.544507 -0.048318 0.155 Uiso 1 1 calc R . . . .
C55 C 0.6160(4) 1.2410(3) -0.0105(3) 0.0526(14) Uani 1 1 d . . . . .
C50 C 0.6767(3) 0.7679(3) 0.2291(3) 0.0420(12) Uani 1 1 d . . . . .
H50 H 0.676423 0.731585 0.267467 0.050 Uiso 1 1 calc R . . . .
C52 C 0.8064(4) 1.1676(3) -0.1328(3) 0.0630(17) Uani 1 1 d . . . . .
H52A H 0.833976 1.124130 -0.121872 0.095 Uiso 1 1 calc GR . . . .
H52B H 0.844530 1.205058 -0.135703 0.095 Uiso 1 1 calc GR . . . .
H52C H 0.794401 1.172529 -0.177112 0.095 Uiso 1 1 calc GR . . . .
C47 C 0.6749(3) 0.8790(2) 0.1205(2) 0.0336(10) Uani 1 1 d . . . . .
C49 C 0.7458(3) 0.7792(3) 0.1704(3) 0.0391(11) Uani 1 1 d . . . . .
H49 H 0.792840 0.749916 0.167824 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3972(3) 1.2000(2) -0.0128(3) 0.0345(10) Uani 1 1 d . . . . .
C33 C 0.4668(6) 0.9413(3) 0.3977(3) 0.078(2) Uani 1 1 d . . . . .
H33 H 0.464155 0.908139 0.438903 0.094 Uiso 1 1 calc R . . . .
C14 C 0.3369(3) 1.2538(3) -0.0083(3) 0.0391(11) Uani 1 1 d . . . . .
C28 C 0.4766(4) 1.1503(3) 0.2038(3) 0.0524(14) Uani 1 1 d . . . . .
H28 H 0.476425 1.181742 0.162134 0.063 Uiso 1 1 calc R . . . .
C53 C 0.7225(3) 1.1691(3) -0.0758(3) 0.0425(12) Uani 1 1 d . . . . .
C10 C 0.4133(4) 1.3105(3) -0.1276(3) 0.0460(13) Uani 1 1 d . . . . .
H10 H 0.420694 1.348377 -0.165810 0.055 Uiso 1 1 calc R . . . .
C44 C 0.8106(3) 0.9054(3) -0.0036(3) 0.0394(11) Uani 1 1 d . . . . .
H44 H 0.855097 0.914503 -0.045893 0.047 Uiso 1 1 calc R . . . .
C15 C 0.2715(4) 1.2474(3) 0.0559(3) 0.0453(13) Uani 1 1 d . . . . .
H15 H 0.229997 1.281462 0.061185 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4452(4) 1.2125(3) 0.5114(3) 0.0508(14) Uani 1 1 d . . . . .
H23 H 0.405445 1.177247 0.516752 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4717(4) 1.0589(3) 0.3330(3) 0.0520(14) Uani 1 1 d . . . . .
C11 C 0.4733(3) 1.2564(2) -0.1327(3) 0.0406(12) Uani 1 1 d . . . . .
H11J H 0.519322 1.259504 -0.173721 0.049 Uiso 1 1 calc R . . . .
C61 C 0.3142(5) 0.7433(4) 0.3237(5) 0.101(3) Uani 1 1 d . . . . .
H61A H 0.326204 0.713000 0.291532 0.151 Uiso 1 1 calc GR . . . .
H61B H 0.255135 0.735421 0.353286 0.151 Uiso 1 1 calc GR . . . .
H61C H 0.353267 0.733904 0.352370 0.151 Uiso 1 1 calc GR . . . .
C12 C 0.4647(3) 1.1996(2) -0.0782(2) 0.0345(10) Uani 1 1 d . . . . .
C43 C 0.8154(3) 0.8478(2) 0.0482(3) 0.0362(11) Uani 1 1 d . . . . .
C29 C 0.4795(3) 1.0804(3) 0.2062(3) 0.0376(11) Uani 1 1 d . . . . .
C27 C 0.4740(5) 1.1747(3) 0.2644(3) 0.0638(17) Uani 1 1 d . . . . .
H27 H 0.473235 1.222429 0.260902 0.077 Uiso 1 1 calc R . . . .
C8 C 0.2552(4) 1.3849(3) -0.1186(3) 0.0530(14) Uani 1 1 d . . . . .
H8 H 0.280922 1.366732 -0.157879 0.064 Uiso 1 1 calc R . . . .
C24 C 0.4402(4) 1.2428(3) 0.5671(3) 0.0592(16) Uani 1 1 d . . . . .
H24 H 0.397140 1.227960 0.609649 0.071 Uiso 1 1 calc R . . . .
C22 C 0.5097(4) 1.2346(3) 0.4470(3) 0.0502(13) Uani 1 1 d . . . . .
C58 C 0.2604(4) 0.9300(3) 0.2505(3) 0.0526(14) Uani 1 1 d . . . . .
C5 C 0.1911(4) 1.4371(3) -0.1257(4) 0.0638(17) Uani 1 1 d . . . . .
C42 C 0.9333(4) 0.7929(3) -0.0141(3) 0.0472(13) Uani 1 1 d . . . . .
H42 H 0.920031 0.815266 -0.055107 0.057 Uiso 1 1 calc R . . . .
C25 C 0.5150(4) 1.2052(3) 0.3863(3) 0.0555(15) Uani 1 1 d . . . . .
H25 H 0.555921 1.223833 0.343450 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4724(4) 1.1316(3) 0.3281(3) 0.0543(14) Uani 1 1 d . . . . .
C36 C 1.1555(4) 0.6670(4) -0.0298(3) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.4758(4) 1.0340(3) 0.2729(3) 0.0449(12) Uani 1 1 d . . . . .
C19 C 0.4992(5) 1.2952(3) 0.5595(3) 0.0611(16) Uani 1 1 d . . . . .
C54 C 0.6901(4) 1.2328(3) -0.0626(3) 0.0572(15) Uani 1 1 d . . . . .
H54 H 0.721077 1.272812 -0.091324 0.069 Uiso 1 1 calc R . . . .
C32 C 0.4674(5) 1.0092(3) 0.3966(3) 0.0669(18) Uani 1 1 d . . . . .
H32 H 0.464935 1.023782 0.437414 0.080 Uiso 1 1 calc R . . . .
C39 C 1.0091(4) 0.7486(3) -0.0195(3) 0.0487(13) Uani 1 1 d . . . . .
C21 C 0.5681(4) 1.2866(3) 0.4414(3) 0.0639(17) Uani 1 1 d . . . . .
H21 H 0.611670 1.301371 0.399057 0.077 Uiso 1 1 calc R . . . .
C34 C 0.4704(5) 0.9215(4) 0.3359(3) 0.074(2) Uani 1 1 d . . . . .
H34 H 0.468863 0.873961 0.338439 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1783(4) 0.9720(4) 0.2617(5) 0.094(3) Uani 1 1 d . . . . .
H57A H 0.193890 1.020366 0.252106 0.141 Uiso 1 1 calc GR . . . .
H57B H 0.142669 0.957125 0.309574 0.141 Uiso 1 1 calc GR . . . .
H57C H 0.146468 0.965053 0.230356 0.141 Uiso 1 1 calc GR . . . .
C3 C 0.0998(6) 1.4972(5) -0.1936(5) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.081100 1.504062 -0.233725 0.127 Uiso 1 1 calc R . . . .
C124 C -0.0076(8) 0.8804(7) 0.6985(9) 0.123(4) Uani 1 1 d . . . . .
N13 N -0.0466(8) 0.8411(6) 0.7423(8) 0.178(5) Uani 1 1 d . U . . .
C123 C 0.0435(10) 0.9317(8) 0.6426(8) 0.174(6) Uani 1 1 d . . . . .
H12D H 0.083798 0.909712 0.609420 0.261 Uiso 1 1 calc GR . . . .
H12E H 0.075142 0.959346 0.660854 0.261 Uiso 1 1 calc GR . . . .
H12F H 0.006255 0.960823 0.619536 0.261 Uiso 1 1 calc GR . . . .
H22 H 1.025(3) 0.524(3) 0.400(3) 0.029(17) Uiso 1 1 d . . . . .
H11 H 0.395(3) 0.997(3) 0.068(3) 0.020(15) 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
Tb3 Tb3 3.8759(5) 2_766 ?
Tb3 Tb4 3.5666(3) 2_766 ?
Tb3 Tb4 3.8742(3) . ?
Tb3 O21 2.308(3) . ?
Tb3 O20 2.344(3) . ?
Tb3 O13 2.375(3) . ?
Tb3 O15 2.420(3) . ?
Tb3 O22 2.387(3) . ?
Tb3 O22 2.344(3) 2_766 ?
Tb3 O17 2.403(3) . ?
Tb3 N8 2.557(4) . ?
Tb4 O13 2.414(3) . ?
Tb4 O15 2.403(3) 2_766 ?
Tb4 O19 2.299(3) . ?
Tb4 O22 2.333(4) 2_766 ?
Tb4 O17 2.367(3) 2_766 ?
Tb4 O18 2.319(4) . ?
Tb4 N12 2.529(4) 2_766 ?
Tb4 N10 2.555(4) 2_766 ?
O21 C121 1.263(7) . ?
O14 C80 1.367(6) . ?
O14 C79 1.410(7) . ?
O20 C119 1.252(6) . ?
O13 C73 1.341(5) . ?
O15 C90 1.308(6) . ?
O16 C97 1.365(8) . ?
O16 C96 1.431(10) . ?
O19 C116 1.252(6) . ?
O22 H22 0.65(5) . ?
O12 C63 1.444(12) . ?
O12 C62 1.290(18) . ?
O17 C107 1.325(6) . ?
O18 C114 1.271(7) . ?
N12 C108 1.365(6) . ?
N12 C112 1.307(6) . ?
N8 C78 1.324(6) . ?
N8 C74 1.367(6) . ?
N11 C104 1.417(6) . ?
N11 C103 1.270(7) . ?
N10 C95 1.311(7) . ?
N10 C91 1.398(6) . ?
N7 C70 1.420(7) . ?
N7 C69 1.246(8) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C117 C116 1.505(8) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C113 C114 1.521(9) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C122 C121 1.519(8) . ?
C97 C102 1.351(11) . ?
C97 C98 1.368(9) . ?
C101 H101 0.9300 . ?
C101 C102 1.401(10) . ?
C101 C100 1.350(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(11) . ?
C67 C66 1.347(12) . ?
C65 H65 0.9300 . ?
C65 C64 1.497(13) . ?
C65 C66 1.385(12) . ?
C64 H64 0.9300 . ?
C64 C63 1.340(15) . ?
C63 C68 1.295(15) . ?
C68 H68 0.9300 . ?
C95 H95 0.9300 . ?
C95 C94 1.395(8) . ?
C105 H105 0.9300 . ?
C105 C106 1.394(7) . ?
C105 C104 1.376(8) . ?
C118 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C118 H11I 0.9600 . ?
C118 C119 1.503(8) . ?
C73 C72 1.366(7) . ?
C73 C74 1.437(7) . ?
C72 H72 0.9300 . ?
C72 C71 1.411(7) . ?
C106 H106 0.9300 . ?
C106 C107 1.383(7) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C70 1.369(8) . ?
N9 C86 1.277(7) . ?
N9 C87 1.431(7) . ?
C102 H102 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.392(8) . ?
C119 C120 1.396(8) . ?
C109 C104 1.418(7) . ?
C109 C108 1.419(7) . ?
C109 C110 1.411(7) . ?
C121 C120 1.391(9) . ?
C90 C89 1.389(7) . ?
C90 C91 1.430(7) . ?
C81 H81 0.9300 . ?
C81 C80 1.375(8) . ?
C81 C82 1.396(8) . ?
C107 C108 1.435(7) . ?
C120 H120 0.9300 . ?
C115 H115 0.9300 . ?
C115 C116 1.372(8) . ?
C115 C114 1.392(9) . ?
C110 H110 0.9300 . ?
C110 C111 1.345(8) . ?
C94 H94 0.9300 . ?
C94 C93 1.360(8) . ?
C111 H111 0.9300 . ?
C111 C112 1.394(8) . ?
C92 C93 1.414(8) . ?
C92 C87 1.424(7) . ?
C92 C91 1.402(7) . ?
C74 C75 1.409(7) . ?
C75 C70 1.422(8) . ?
C75 C76 1.403(8) . ?
C93 H93 0.9300 . ?
C80 C85 1.386(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.376(7) . ?
C86 H86 0.9300 . ?
C86 C83 1.457(7) . ?
C89 H89 0.9300 . ?
C89 C88 1.399(7) . ?
C83 C84 1.393(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.374(8) . ?
C85 H85 0.9300 . ?
C99 H99 0.9300 . ?
C99 C98 1.370(8) . ?
C99 C100 1.375(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.359(8) . ?
C77 H77 0.9300 . ?
C87 C88 1.372(8) . ?
C69 H69 0.9300 . ?
C69 C66 1.479(9) . ?
C88 H88 0.9300 . ?
C98 H98 0.9300 . ?
C100 C103 1.451(8) . ?
C112 H112 0.9300 . ?
C103 H103 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
Tb1 Tb1 3.8894(4) 2_675 ?
Tb1 Tb2 3.5440(3) . ?
Tb1 Tb2 3.8888(3) 2_675 ?
Tb1 O11 2.368(4) . ?
Tb1 O11 2.376(3) 2_675 ?
Tb1 O6 2.402(3) . ?
Tb1 O8 2.317(3) . ?
Tb1 O2 2.356(3) . ?
Tb1 O7 2.334(3) . ?
Tb1 O4 2.427(3) . ?
Tb1 N2 2.579(4) . ?
Tb2 O11 2.329(3) . ?
Tb2 O6 2.379(3) . ?
Tb2 O2 2.405(3) 2_675 ?
Tb2 O9 2.324(3) . ?
Tb2 O10 2.295(3) . ?
Tb2 O4 2.394(3) . ?
Tb2 N4 2.527(4) . ?
Tb2 N6 2.524(4) . ?
O3 C18 1.412(9) . ?
O3 C19 1.383(7) . ?
O11 H11 0.62(5) . ?
O6 C46 1.329(5) . ?
O8 C55 1.267(7) . ?
O5 C35 1.404(9) . ?
O5 C36 1.372(7) . ?
O2 C12 1.337(5) . ?
O9 C58 1.257(6) . ?
O7 C53 1.269(6) . ?
O10 C60 1.261(6) . ?
O4 C29 1.324(6) . ?
O1 C1 1.360(12) . ?
O1 C2 1.410(8) . ?
N1 C9 1.423(6) . ?
N1 C8 1.266(7) . ?
N5 C43 1.411(6) . ?
N5 C42 1.263(6) . ?
N4 C30 1.410(7) . ?
N4 C34 1.297(7) . ?
N2 C17 1.320(6) . ?
N2 C13 1.375(6) . ?
N6 C51 1.321(6) . ?
N6 C47 1.385(6) . ?
N3 C25 1.274(8) . ?
N3 C26 1.421(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.406(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C59 H59 0.9300 . ?
C59 C60 1.390(8) . ?
C59 C58 1.389(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(9) . ?
C20 C21 1.388(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.521(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(9) . ?
C4 C3 1.346(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(9) . ?
C40 C39 1.350(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.372(9) . ?
C38 C39 1.354(8) . ?
C2 C7 1.342(12) . ?
C2 C3 1.323(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C36 1.364(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.460(12) . ?
C6 C5 1.337(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C46 C45 1.371(6) . ?
C46 C47 1.436(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.401(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.350(8) . ?
C60 C61 1.500(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.336(9) . ?
C9 C14 1.427(7) . ?
C9 C10 1.371(8) . ?
C51 H51 0.9300 . ?
C51 C50 1.399(7) . ?
C48 C47 1.407(6) . ?
C48 C49 1.411(7) . ?
C48 C43 1.426(7) . ?
C7 H7 0.9300 . ?
C55 C54 1.375(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.354(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C53 1.505(8) . ?
C49 H49 0.9300 . ?
C13 C14 1.409(6) . ?
C13 C12 1.453(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.340(9) . ?
C33 C34 1.386(9) . ?
C14 C15 1.399(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(7) . ?
C28 C27 1.414(8) . ?
C53 C54 1.398(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.380(7) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.379(8) . ?
C23 C22 1.402(8) . ?
C31 C26 1.418(8) . ?
C31 C30 1.405(7) . ?
C31 C32 1.420(8) . ?
C11 H11J 0.9300 . ?
C11 C12 1.365(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C29 C30 1.440(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.373(8) . ?
C8 H8 0.9300 . ?
C8 C5 1.442(8) . ?
C24 H24 0.9300 . ?
C24 C19 1.384(9) . ?
C22 C25 1.461(8) . ?
C22 C21 1.382(8) . ?
C58 C57 1.516(8) . ?
C42 H42 0.9300 . ?
C42 C39 1.463(7) . ?
C25 H25 0.9300 . ?
C54 H54 0.9300 . ?
C32 H32 0.9300 . ?
C21 H21 0.9300 . ?
C34 H34 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C3 H3 0.9300 . ?
C124 N13 1.089(16) . ?
C124 C123 1.408(17) . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?

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
Tb4 Tb3 Tb3 54.799(7) . 2_766 ?
Tb4 Tb3 Tb3 62.575(7) 2_766 2_766 ?
Tb4 Tb3 Tb4 117.373(7) 2_766 . ?
O21 Tb3 Tb3 166.55(9) . 2_766 ?
O21 Tb3 Tb4 115.23(9) . . ?
O21 Tb3 Tb4 126.44(9) . 2_766 ?
O21 Tb3 O20 72.39(12) . . ?
O21 Tb3 O13 82.04(12) . . ?
O21 Tb3 O15 85.03(12) . . ?
O21 Tb3 O22 141.53(12) . 2_766 ?
O21 Tb3 O22 144.14(13) . . ?
O21 Tb3 O17 121.81(12) . . ?
O21 Tb3 N8 74.04(13) . . ?
O20 Tb3 Tb3 112.64(9) . 2_766 ?
O20 Tb3 Tb4 84.12(10) . . ?
O20 Tb3 Tb4 121.98(9) . 2_766 ?
O20 Tb3 O13 87.29(12) . . ?
O20 Tb3 O15 121.65(13) . . ?
O20 Tb3 O22 142.75(12) . . ?
O20 Tb3 O22 79.98(13) . 2_766 ?
O20 Tb3 O17 81.05(11) . . ?
O20 Tb3 N8 139.53(12) . . ?
O13 Tb3 Tb3 85.69(7) . 2_766 ?
O13 Tb3 Tb4 36.36(7) . . ?
O13 Tb3 Tb4 142.49(8) . 2_766 ?
O13 Tb3 O15 142.63(11) . . ?
O13 Tb3 O22 102.14(12) . . ?
O13 Tb3 O17 147.83(11) . . ?
O13 Tb3 N8 66.15(12) . . ?
O15 Tb3 Tb3 101.63(8) . 2_766 ?
O15 Tb3 Tb4 152.17(8) . . ?
O15 Tb3 Tb4 42.13(7) . 2_766 ?
O15 Tb3 N8 76.61(12) . . ?
O22 Tb3 Tb3 34.63(8) . 2_766 ?
O22 Tb3 Tb3 35.34(9) 2_766 2_766 ?
O22 Tb3 Tb4 83.01(9) . . ?
O22 Tb3 Tb4 33.98(9) 2_766 . ?
O22 Tb3 Tb4 90.82(8) 2_766 2_766 ?
O22 Tb3 Tb4 40.35(9) . 2_766 ?
O22 Tb3 O13 70.23(11) 2_766 . ?
O22 Tb3 O15 132.92(11) 2_766 . ?
O22 Tb3 O15 70.03(12) . . ?
O22 Tb3 O22 69.97(14) 2_766 . ?
O22 Tb3 O17 78.22(12) 2_766 . ?
O22 Tb3 O17 71.87(12) . . ?
O22 Tb3 N8 75.35(13) . . ?
O22 Tb3 N8 115.39(13) 2_766 . ?
O17 Tb3 Tb3 71.64(8) . 2_766 ?
O17 Tb3 Tb4 41.22(7) . 2_766 ?
O17 Tb3 Tb4 112.16(8) . . ?
O17 Tb3 O15 66.52(11) . . ?
O17 Tb3 N8 136.97(12) . . ?
N8 Tb3 Tb3 95.95(9) . 2_766 ?
N8 Tb3 Tb4 90.32(9) . . ?
N8 Tb3 Tb4 96.12(9) . 2_766 ?
Tb3 Tb4 Tb3 62.626(7) 2_766 . ?
O13 Tb4 Tb3 92.44(7) . 2_766 ?
O13 Tb4 Tb3 35.68(7) . . ?
O13 Tb4 N12 80.11(12) . 2_766 ?
O13 Tb4 N10 157.74(12) . 2_766 ?
O15 Tb4 Tb3 42.49(8) 2_766 2_766 ?
O15 Tb4 Tb3 102.01(8) 2_766 . ?
O15 Tb4 O13 134.81(11) 2_766 . ?
O15 Tb4 N12 112.45(13) 2_766 2_766 ?
O15 Tb4 N10 65.27(12) 2_766 2_766 ?
O19 Tb4 Tb3 171.93(9) . 2_766 ?
O19 Tb4 Tb3 110.75(9) . . ?
O19 Tb4 O13 83.10(11) . . ?
O19 Tb4 O15 141.01(12) . 2_766 ?
O19 Tb4 O22 130.45(12) . 2_766 ?
O19 Tb4 O17 142.66(12) . 2_766 ?
O19 Tb4 O18 74.11(13) . . ?
O19 Tb4 N12 77.56(13) . 2_766 ?
O19 Tb4 N10 79.79(13) . 2_766 ?
O22 Tb4 Tb3 41.48(9) 2_766 2_766 ?
O22 Tb4 Tb3 34.17(9) 2_766 . ?
O22 Tb4 O13 69.75(11) 2_766 . ?
O22 Tb4 O15 71.21(12) 2_766 2_766 ?
O22 Tb4 O17 73.46(12) 2_766 2_766 ?
O22 Tb4 N12 133.23(13) 2_766 2_766 ?
O22 Tb4 N10 132.50(13) 2_766 2_766 ?
O17 Tb4 Tb3 41.99(8) 2_766 2_766 ?
O17 Tb4 Tb3 71.95(8) 2_766 . ?
O17 Tb4 O13 80.41(11) 2_766 . ?
O17 Tb4 O15 67.34(11) 2_766 2_766 ?
O17 Tb4 N12 66.75(12) 2_766 2_766 ?
O17 Tb4 N10 105.07(13) 2_766 2_766 ?
O18 Tb4 Tb3 91.39(10) . . ?
O18 Tb4 Tb3 100.78(9) . 2_766 ?
O18 Tb4 O13 105.50(13) . . ?
O18 Tb4 O15 84.81(13) . 2_766 ?
O18 Tb4 O22 74.44(13) . 2_766 ?
O18 Tb4 O17 142.76(12) . 2_766 ?
O18 Tb4 N12 150.10(13) . 2_766 ?
O18 Tb4 N10 83.41(14) . 2_766 ?
N12 Tb4 Tb3 107.57(9) 2_766 . ?
N12 Tb4 Tb3 108.38(9) 2_766 2_766 ?
N12 Tb4 N10 82.37(13) 2_766 2_766 ?
N10 Tb4 Tb3 166.57(9) 2_766 . ?
N10 Tb4 Tb3 106.10(9) 2_766 2_766 ?
C121 O21 Tb3 133.9(4) . . ?
C80 O14 C79 118.2(5) . . ?
C119 O20 Tb3 135.2(4) . . ?
Tb3 O13 Tb4 107.96(11) . . ?
C73 O13 Tb3 116.3(3) . . ?
C73 O13 Tb4 129.9(3) . . ?
Tb4 O15 Tb3 95.37(11) 2_766 . ?
C90 O15 Tb3 140.3(3) . . ?
C90 O15 Tb4 123.4(3) . 2_766 ?
C97 O16 C96 118.0(6) . . ?
C116 O19 Tb4 135.2(3) . . ?
Tb3 O22 Tb3 110.03(14) 2_766 . ?
Tb3 O22 H22 119(5) . . ?
Tb3 O22 H22 113(5) 2_766 . ?
Tb4 O22 Tb3 111.86(14) 2_766 2_766 ?
Tb4 O22 Tb3 98.17(14) 2_766 . ?
Tb4 O22 H22 104(5) 2_766 . ?
C62 O12 C63 111.7(13) . . ?
Tb4 O17 Tb3 96.79(11) 2_766 . ?
C107 O17 Tb3 141.6(3) . . ?
C107 O17 Tb4 118.2(3) . 2_766 ?
C114 O18 Tb4 133.1(4) . . ?
C108 N12 Tb4 111.4(3) . 2_766 ?
C112 N12 Tb4 127.3(4) . 2_766 ?
C112 N12 C108 118.9(4) . . ?
C78 N8 Tb3 128.4(4) . . ?
C78 N8 C74 117.8(4) . . ?
C74 N8 Tb3 111.6(3) . . ?
C103 N11 C104 121.0(5) . . ?
C95 N10 Tb4 127.2(4) . 2_766 ?
C95 N10 C91 116.9(5) . . ?
C91 N10 Tb4 115.7(3) . 2_766 ?
C69 N7 C70 121.7(6) . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C114 C113 H11D 109.5 . . ?
C114 C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
O16 C97 C98 115.4(6) . . ?
C102 C97 O16 124.6(6) . . ?
C102 C97 C98 120.0(6) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C100 C101 C102 121.7(8) . . ?
C68 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C66 C67 C68 123.4(10) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C66 C65 C64 117.7(10) . . ?
C65 C64 H64 121.4 . . ?
C63 C64 C65 117.2(10) . . ?
C63 C64 H64 121.4 . . ?
C64 C63 O12 102.5(12) . . ?
C68 C63 O12 133.0(13) . . ?
C68 C63 C64 124.4(11) . . ?
C67 C68 H68 120.6 . . ?
C63 C68 C67 118.7(12) . . ?
C63 C68 H68 120.6 . . ?
N10 C95 H95 117.6 . . ?
N10 C95 C94 124.7(5) . . ?
C94 C95 H95 117.6 . . ?
C106 C105 H105 119.0 . . ?
C104 C105 H105 119.0 . . ?
C104 C105 C106 122.0(5) . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C119 C118 H11G 109.5 . . ?
C119 C118 H11H 109.5 . . ?
C119 C118 H11I 109.5 . . ?
O13 C73 C72 124.2(5) . . ?
O13 C73 C74 118.5(4) . . ?
C72 C73 C74 117.3(5) . . ?
C73 C72 H72 119.2 . . ?
C73 C72 C71 121.5(5) . . ?
C71 C72 H72 119.2 . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.4(5) . . ?
C107 C106 H106 119.3 . . ?
O16 C96 H96A 109.5 . . ?
O16 C96 H96B 109.5 . . ?
O16 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C72 C71 H71 119.0 . . ?
C70 C71 C72 122.0(5) . . ?
C70 C71 H71 119.0 . . ?
C86 N9 C87 119.0(5) . . ?
C97 C102 C101 119.6(7) . . ?
C97 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
N8 C78 H78 118.1 . . ?
N8 C78 C77 123.8(6) . . ?
C77 C78 H78 118.1 . . ?
O20 C119 C118 117.3(5) . . ?
O20 C119 C120 124.3(5) . . ?
C120 C119 C118 118.4(5) . . ?
C104 C109 C108 120.0(5) . . ?
C110 C109 C104 123.4(5) . . ?
C110 C109 C108 116.6(5) . . ?
N11 C104 C109 116.0(5) . . ?
C105 C104 N11 125.4(5) . . ?
C105 C104 C109 118.5(5) . . ?
O21 C121 C122 115.4(6) . . ?
O21 C121 C120 124.8(5) . . ?
C120 C121 C122 119.8(6) . . ?
O15 C90 C89 124.2(5) . . ?
O15 C90 C91 118.5(4) . . ?
C89 C90 C91 117.3(5) . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.1(5) . . ?
C82 C81 H81 120.4 . . ?
O17 C107 C106 124.6(4) . . ?
O17 C107 C108 117.4(4) . . ?
C106 C107 C108 118.0(4) . . ?
C119 C120 H120 118.2 . . ?
C121 C120 C119 123.7(5) . . ?
C121 C120 H120 118.2 . . ?
N12 C108 C109 121.5(5) . . ?
N12 C108 C107 118.5(4) . . ?
C109 C108 C107 119.9(5) . . ?
C116 C115 H115 117.2 . . ?
C116 C115 C114 125.7(6) . . ?
C114 C115 H115 117.2 . . ?
C109 C110 H110 119.9 . . ?
C111 C110 C109 120.3(5) . . ?
C111 C110 H110 119.9 . . ?
C95 C94 H94 120.4 . . ?
C93 C94 C95 119.1(5) . . ?
C93 C94 H94 120.4 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.4(5) . . ?
C112 C111 H111 120.3 . . ?
C93 C92 C87 123.0(5) . . ?
C91 C92 C93 117.9(5) . . ?
C91 C92 C87 119.1(5) . . ?
N8 C74 C73 116.8(4) . . ?
N8 C74 C75 122.1(5) . . ?
C75 C74 C73 121.1(5) . . ?
C74 C75 C70 119.4(5) . . ?
C76 C75 C74 117.3(5) . . ?
C76 C75 C70 123.3(5) . . ?
C94 C93 C92 119.4(5) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
O14 C80 C81 124.7(5) . . ?
O14 C80 C85 115.7(5) . . ?
C81 C80 C85 119.6(5) . . ?
C81 C82 H82 119.1 . . ?
C83 C82 C81 121.8(5) . . ?
C83 C82 H82 119.1 . . ?
N9 C86 H86 118.9 . . ?
N9 C86 C83 122.3(5) . . ?
C83 C86 H86 118.9 . . ?
C90 C89 H89 119.6 . . ?
C90 C89 C88 120.9(5) . . ?
C88 C89 H89 119.6 . . ?
C82 C83 C86 120.5(5) . . ?
C82 C83 C84 118.2(5) . . ?
C84 C83 C86 121.3(5) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
O19 C116 C117 116.5(5) . . ?
O19 C116 C115 124.2(5) . . ?
C115 C116 C117 119.3(6) . . ?
C80 C85 H85 119.6 . . ?
C84 C85 C80 120.9(5) . . ?
C84 C85 H85 119.6 . . ?
O18 C114 C113 114.0(6) . . ?
O18 C114 C115 124.7(6) . . ?
C115 C114 C113 121.2(6) . . ?
C98 C99 H99 118.7 . . ?
C98 C99 C100 122.5(6) . . ?
C100 C99 H99 118.7 . . ?
N7 C70 C75 115.8(5) . . ?
C71 C70 N7 125.8(5) . . ?
C71 C70 C75 118.3(5) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.3(5) . . ?
C77 C76 H76 119.9 . . ?
C78 C77 H77 120.7 . . ?
C76 C77 C78 118.7(5) . . ?
C76 C77 H77 120.7 . . ?
C92 C87 N9 117.1(5) . . ?
C88 C87 N9 124.2(5) . . ?
C88 C87 C92 118.5(5) . . ?
N7 C69 H69 119.2 . . ?
N7 C69 C66 121.6(8) . . ?
C66 C69 H69 119.2 . . ?
N10 C91 C90 116.4(4) . . ?
N10 C91 C92 122.0(5) . . ?
C92 C91 C90 121.7(5) . . ?
C67 C66 C65 118.3(8) . . ?
C67 C66 C69 123.5(8) . . ?
C65 C66 C69 118.1(8) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 C89 122.4(5) . . ?
C87 C88 H88 118.8 . . ?
C97 C98 C99 119.2(6) . . ?
C97 C98 H98 120.4 . . ?
C99 C98 H98 120.4 . . ?
C101 C100 C99 117.1(6) . . ?
C101 C100 C103 121.1(6) . . ?
C99 C100 C103 121.8(5) . . ?
N12 C112 C111 123.0(5) . . ?
N12 C112 H112 118.5 . . ?
C111 C112 H112 118.5 . . ?
N11 C103 C100 122.3(6) . . ?
N11 C103 H103 118.9 . . ?
C100 C103 H103 118.9 . . ?
O14 C79 H79A 109.5 . . ?
O14 C79 H79B 109.5 . . ?
O14 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Tb2 Tb1 Tb1 54.211(6) 2_675 2_675 ?
Tb2 Tb1 Tb1 62.888(7) . 2_675 ?
Tb2 Tb1 Tb2 117.098(7) . 2_675 ?
O11 Tb1 Tb1 35.01(8) . 2_675 ?
O11 Tb1 Tb1 34.86(9) 2_675 2_675 ?
O11 Tb1 Tb2 82.68(8) . 2_675 ?
O11 Tb1 Tb2 90.60(8) 2_675 . ?
O11 Tb1 Tb2 33.88(8) 2_675 2_675 ?
O11 Tb1 Tb2 40.61(8) . . ?
O11 Tb1 O11 69.87(14) . 2_675 ?
O11 Tb1 O6 77.45(11) 2_675 . ?
O11 Tb1 O6 72.54(11) . . ?
O11 Tb1 O4 70.83(11) . . ?
O11 Tb1 O4 132.92(11) 2_675 . ?
O11 Tb1 N2 115.66(12) 2_675 . ?
O11 Tb1 N2 76.84(12) . . ?
O6 Tb1 Tb1 71.61(8) . 2_675 ?
O6 Tb1 Tb2 111.28(8) . 2_675 ?
O6 Tb1 Tb2 41.90(7) . . ?
O6 Tb1 O4 66.80(10) . . ?
O6 Tb1 N2 139.60(11) . . ?
O8 Tb1 Tb1 165.85(9) . 2_675 ?
O8 Tb1 Tb2 126.86(9) . . ?
O8 Tb1 Tb2 115.03(9) . 2_675 ?
O8 Tb1 O11 141.44(12) . 2_675 ?
O8 Tb1 O11 143.90(12) . . ?
O8 Tb1 O6 122.53(12) . . ?
O8 Tb1 O2 82.15(12) . . ?
O8 Tb1 O7 72.83(12) . . ?
O8 Tb1 O4 85.06(11) . . ?
O8 Tb1 N2 72.26(12) . . ?
O2 Tb1 Tb1 84.90(8) . 2_675 ?
O2 Tb1 Tb2 35.64(7) . 2_675 ?
O2 Tb1 Tb2 142.57(8) . . ?
O2 Tb1 O11 101.97(11) . . ?
O2 Tb1 O11 69.37(11) . 2_675 ?
O2 Tb1 O6 145.97(10) . . ?
O2 Tb1 O4 144.57(10) . . ?
O2 Tb1 N2 65.94(11) . . ?
O7 Tb1 Tb1 111.13(8) . 2_675 ?
O7 Tb1 Tb2 125.11(8) . . ?
O7 Tb1 Tb2 80.58(8) . 2_675 ?
O7 Tb1 O11 143.13(12) . . ?
O7 Tb1 O11 78.05(12) . 2_675 ?
O7 Tb1 O6 83.36(11) . . ?
O7 Tb1 O2 82.61(11) . . ?
O7 Tb1 O4 124.52(11) . . ?
O7 Tb1 N2 135.41(12) . . ?
O4 Tb1 Tb1 102.48(7) . 2_675 ?
O4 Tb1 Tb2 42.32(7) . . ?
O4 Tb1 Tb2 152.87(8) . 2_675 ?
O4 Tb1 N2 78.71(11) . . ?
N2 Tb1 Tb1 97.23(9) . 2_675 ?
N2 Tb1 Tb2 89.90(8) . 2_675 ?
N2 Tb1 Tb2 98.06(8) . . ?
Tb1 Tb2 Tb1 62.901(7) . 2_675 ?
O11 Tb2 Tb1 34.66(8) . 2_675 ?
O11 Tb2 Tb1 41.43(9) . . ?
O11 Tb2 O6 73.65(12) . . ?
O11 Tb2 O2 69.32(11) . 2_675 ?
O11 Tb2 O4 72.06(11) . . ?
O11 Tb2 N4 135.60(12) . . ?
O11 Tb2 N6 132.60(12) . . ?
O6 Tb2 Tb1 71.81(8) . 2_675 ?
O6 Tb2 Tb1 42.42(7) . . ?
O6 Tb2 O2 80.46(11) . 2_675 ?
O6 Tb2 O4 67.70(11) . . ?
O6 Tb2 N4 104.76(13) . . ?
O6 Tb2 N6 66.44(11) . . ?
O2 Tb2 Tb1 34.81(7) 2_675 2_675 ?
O2 Tb2 Tb1 92.37(7) 2_675 . ?
O2 Tb2 N4 155.07(12) 2_675 . ?
O2 Tb2 N6 79.60(11) 2_675 . ?
O9 Tb2 Tb1 96.25(9) . 2_675 ?
O9 Tb2 Tb1 98.14(9) . . ?
O9 Tb2 O11 75.84(13) . . ?
O9 Tb2 O6 140.31(11) . . ?
O9 Tb2 O2 111.49(12) . 2_675 ?
O9 Tb2 O4 79.18(12) . . ?
O9 Tb2 N4 80.37(14) . . ?
O9 Tb2 N6 150.81(12) . . ?
O10 Tb2 Tb1 168.73(9) . . ?
O10 Tb2 Tb1 108.94(9) . 2_675 ?
O10 Tb2 O11 127.45(13) . . ?
O10 Tb2 O6 145.24(11) . . ?
O10 Tb2 O2 82.87(12) . 2_675 ?
O10 Tb2 O9 74.35(12) . . ?
O10 Tb2 O4 140.04(11) . . ?
O10 Tb2 N4 79.39(13) . . ?
O10 Tb2 N6 80.70(12) . . ?
O4 Tb2 Tb1 43.05(7) . . ?
O4 Tb2 Tb1 103.17(7) . 2_675 ?
O4 Tb2 O2 135.31(10) . 2_675 ?
O4 Tb2 N4 66.96(12) . . ?
O4 Tb2 N6 112.65(12) . . ?
N4 Tb2 Tb1 108.02(10) . . ?
N4 Tb2 Tb1 169.95(9) . 2_675 ?
N6 Tb2 Tb1 108.58(8) . . ?
N6 Tb2 Tb1 106.12(8) . 2_675 ?
N6 Tb2 N4 80.36(13) . . ?
C19 O3 C18 118.7(7) . . ?
Tb1 O11 Tb1 110.13(14) . 2_675 ?
Tb1 O11 H11 117(5) . . ?
Tb1 O11 H11 108(5) 2_675 . ?
Tb2 O11 Tb1 111.46(14) . 2_675 ?
Tb2 O11 Tb1 97.96(13) . . ?
Tb2 O11 H11 112(5) . . ?
Tb2 O6 Tb1 95.68(11) . . ?
C46 O6 Tb1 142.2(3) . . ?
C46 O6 Tb2 119.1(3) . . ?
C55 O8 Tb1 131.0(3) . . ?
C36 O5 C35 117.9(6) . . ?
Tb1 O2 Tb2 109.55(11) . 2_675 ?
C12 O2 Tb1 117.5(3) . . ?
C12 O2 Tb2 128.1(3) . 2_675 ?
C58 O9 Tb2 134.6(4) . . ?
C53 O7 Tb1 131.7(3) . . ?
C60 O10 Tb2 136.1(3) . . ?
Tb2 O4 Tb1 94.63(10) . . ?
C29 O4 Tb1 142.7(3) . . ?
C29 O4 Tb2 121.4(3) . . ?
C1 O1 C2 121.4(9) . . ?
C8 N1 C9 117.5(5) . . ?
C42 N5 C43 121.4(4) . . ?
C30 N4 Tb2 115.1(3) . . ?
C34 N4 Tb2 129.1(4) . . ?
C34 N4 C30 115.6(5) . . ?
C17 N2 Tb1 128.7(3) . . ?
C17 N2 C13 117.7(4) . . ?
C13 N2 Tb1 111.3(3) . . ?
C51 N6 Tb2 126.8(3) . . ?
C51 N6 C47 117.9(4) . . ?
C47 N6 Tb2 113.0(3) . . ?
C25 N3 C26 118.0(5) . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C16 122.9(5) . . ?
C16 C17 H17 118.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C60 C59 H59 117.5 . . ?
C58 C59 H59 117.5 . . ?
C58 C59 C60 125.0(5) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C5 C4 H4 117.3 . . ?
C3 C4 H4 117.3 . . ?
C3 C4 C5 125.3(9) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.2(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.6(6) . . ?
C7 C2 O1 120.6(9) . . ?
C3 C2 O1 115.3(8) . . ?
C3 C2 C7 123.9(8) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C41 H41 120.6 . . ?
C36 C41 C40 118.8(6) . . ?
C36 C41 H41 120.6 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(8) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C46 C45 124.7(4) . . ?
O6 C46 C47 117.8(4) . . ?
C45 C46 C47 117.5(4) . . ?
C46 C45 H45 119.2 . . ?
C46 C45 C44 121.6(4) . . ?
C44 C45 H45 119.2 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
O10 C60 C59 124.4(5) . . ?
O10 C60 C61 115.2(5) . . ?
C59 C60 C61 120.3(5) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 C38 122.5(7) . . ?
C36 C37 H37 118.7 . . ?
N1 C9 C14 118.2(5) . . ?
C10 C9 N1 123.3(5) . . ?
C10 C9 C14 118.5(4) . . ?
N6 C51 H51 118.2 . . ?
N6 C51 C50 123.6(5) . . ?
C50 C51 H51 118.2 . . ?
C47 C48 C49 117.3(4) . . ?
C47 C48 C43 119.6(4) . . ?
C49 C48 C43 123.1(4) . . ?
C2 C7 C6 116.9(9) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
O8 C55 C56 115.6(6) . . ?
O8 C55 C54 124.5(5) . . ?
C54 C55 C56 119.8(6) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 C51 118.9(5) . . ?
C49 C50 H50 120.6 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N6 C47 C46 117.1(4) . . ?
N6 C47 C48 121.8(4) . . ?
C48 C47 C46 121.0(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
N2 C13 C14 122.9(4) . . ?
N2 C13 C12 116.2(4) . . ?
C14 C13 C12 120.9(4) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(6) . . ?
C34 C33 H33 120.7 . . ?
C13 C14 C9 119.0(5) . . ?
C15 C14 C9 124.4(4) . . ?
C15 C14 C13 116.5(5) . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
O7 C53 C52 116.6(5) . . ?
O7 C53 C54 123.8(5) . . ?
C54 C53 C52 119.5(5) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C26 C31 C32 122.8(5) . . ?
C30 C31 C26 119.5(5) . . ?
C30 C31 C32 117.7(5) . . ?
C10 C11 H11J 119.6 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11J 119.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C12 C13 118.1(4) . . ?
O2 C12 C11 124.2(4) . . ?
C11 C12 C13 117.7(4) . . ?
N5 C43 C48 116.5(4) . . ?
C44 C43 N5 125.5(4) . . ?
C44 C43 C48 118.0(4) . . ?
O4 C29 C28 123.6(5) . . ?
O4 C29 C30 119.0(4) . . ?
C28 C29 C30 117.4(5) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 C28 123.3(6) . . ?
C26 C27 H27 118.3 . . ?
N1 C8 H8 116.7 . . ?
N1 C8 C5 126.5(6) . . ?
C5 C8 H8 116.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0(6) . . ?
C19 C24 H24 120.0 . . ?
C23 C22 C25 121.8(5) . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 C25 120.0(6) . . ?
O9 C58 C59 125.3(5) . . ?
O9 C58 C57 115.4(6) . . ?
C59 C58 C57 119.3(6) . . ?
C4 C5 C8 120.8(7) . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 C8 121.8(7) . . ?
N5 C42 H42 118.9 . . ?
N5 C42 C39 122.3(5) . . ?
C39 C42 H42 118.9 . . ?
N3 C25 C22 121.8(6) . . ?
N3 C25 H25 119.1 . . ?
C22 C25 H25 119.1 . . ?
C31 C26 N3 117.9(5) . . ?
C27 C26 N3 124.2(5) . . ?
C27 C26 C31 117.7(5) . . ?
C41 C36 O5 124.2(6) . . ?
C37 C36 O5 117.5(6) . . ?
C37 C36 C41 118.3(6) . . ?
N4 C30 C29 116.6(4) . . ?
C31 C30 N4 121.6(5) . . ?
C31 C30 C29 121.7(5) . . ?
O3 C19 C24 115.6(6) . . ?
C20 C19 O3 123.7(6) . . ?
C20 C19 C24 120.7(6) . . ?
C55 C54 C53 125.1(5) . . ?
C55 C54 H54 117.4 . . ?
C53 C54 H54 117.4 . . ?
C33 C32 C31 119.8(6) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C40 C39 C38 117.4(6) . . ?
C40 C39 C42 121.1(5) . . ?
C38 C39 C42 121.4(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
N4 C34 C33 126.7(7) . . ?
N4 C34 H34 116.6 . . ?
C33 C34 H34 116.6 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C4 C3 H3 121.6 . . ?
C2 C3 C4 116.8(9) . . ?
C2 C3 H3 121.6 . . ?
N13 C124 C123 179.0(17) . . ?
C124 C123 H12D 109.5 . . ?
C124 C123 H12E 109.5 . . ?
C124 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?

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
Tb3 O21 C121 C122 155.5(5) . . . . ?
Tb3 O21 C121 C120 -24.1(10) . . . . ?
Tb3 O20 C119 C118 -172.2(4) . . . . ?
Tb3 O20 C119 C120 6.2(10) . . . . ?
Tb3 O13 C73 C72 149.9(4) . . . . ?
Tb3 O13 C73 C74 -30.6(5) . . . . ?
Tb3 O15 C90 C89 23.4(8) . . . . ?
Tb3 O15 C90 C91 -157.2(4) . . . . ?
Tb3 O17 C107 C106 3.1(8) . . . . ?
Tb3 O17 C107 C108 -178.0(3) . . . . ?
Tb3 N8 C78 C77 161.0(4) . . . . ?
Tb3 N8 C74 C73 18.8(5) . . . . ?
Tb3 N8 C74 C75 -161.8(4) . . . . ?
Tb4 O13 C73 C72 -60.7(6) . . . . ?
Tb4 O13 C73 C74 118.9(4) . . . . ?
Tb4 O15 C90 C89 -171.2(4) 2_766 . . . ?
Tb4 O15 C90 C91 8.3(6) 2_766 . . . ?
Tb4 O19 C116 C117 -169.9(5) . . . . ?
Tb4 O19 C116 C115 12.2(10) . . . . ?
Tb4 O17 C107 C106 156.3(4) 2_766 . . . ?
Tb4 O17 C107 C108 -24.7(5) 2_766 . . . ?
Tb4 O18 C114 C113 169.7(5) . . . . ?
Tb4 O18 C114 C115 -10.2(11) . . . . ?
Tb4 N12 C108 C109 -158.9(4) 2_766 . . . ?
Tb4 N12 C108 C107 18.1(5) 2_766 . . . ?
Tb4 N12 C112 C111 160.3(4) 2_766 . . . ?
Tb4 N10 C95 C94 -175.5(5) 2_766 . . . ?
Tb4 N10 C91 C90 -5.8(6) 2_766 . . . ?
Tb4 N10 C91 C92 173.7(4) 2_766 . . . ?
O21 C121 C120 C119 -1.1(11) . . . . ?
O14 C80 C85 C84 -180.0(6) . . . . ?
O20 C119 C120 C121 9.7(11) . . . . ?
O13 C73 C72 C71 175.3(5) . . . . ?
O13 C73 C74 N8 6.0(6) . . . . ?
O13 C73 C74 C75 -173.4(4) . . . . ?
O15 C90 C89 C88 177.8(5) . . . . ?
O15 C90 C91 N10 -1.0(7) . . . . ?
O15 C90 C91 C92 179.5(5) . . . . ?
O16 C97 C102 C101 179.3(9) . . . . ?
O16 C97 C98 C99 180.0(7) . . . . ?
O12 C63 C68 C67 -179.4(10) . . . . ?
O17 C107 C108 N12 2.7(7) . . . . ?
O17 C107 C108 C109 179.7(4) . . . . ?
N8 C78 C77 C76 -1.6(9) . . . . ?
N8 C74 C75 C70 178.2(5) . . . . ?
N8 C74 C75 C76 -2.6(7) . . . . ?
N10 C95 C94 C93 1.3(10) . . . . ?
N7 C69 C66 C67 -4.5(12) . . . . ?
N7 C69 C66 C65 178.1(8) . . . . ?
C122 C121 C120 C119 179.4(7) . . . . ?
C101 C100 C103 N11 176.0(7) . . . . ?
C65 C64 C63 O12 -178.1(8) . . . . ?
C65 C64 C63 C68 6.1(18) . . . . ?
C64 C65 C66 C67 -0.9(13) . . . . ?
C64 C65 C66 C69 176.6(8) . . . . ?
C64 C63 C68 C67 -5.0(18) . . . . ?
C68 C67 C66 C65 2.2(14) . . . . ?
C68 C67 C66 C69 -175.1(8) . . . . ?
C95 N10 C91 C90 179.0(5) . . . . ?
C95 N10 C91 C92 -1.5(8) . . . . ?
C95 C94 C93 C92 0.7(10) . . . . ?
C105 C106 C107 O17 -177.2(5) . . . . ?
C105 C106 C107 C108 3.8(7) . . . . ?
C118 C119 C120 C121 -171.9(7) . . . . ?
C73 C72 C71 C70 -1.6(9) . . . . ?
C73 C74 C75 C70 -2.3(7) . . . . ?
C73 C74 C75 C76 176.8(5) . . . . ?
C72 C73 C74 N8 -174.4(4) . . . . ?
C72 C73 C74 C75 6.1(7) . . . . ?
C72 C71 C70 N7 -176.9(5) . . . . ?
C72 C71 C70 C75 5.5(8) . . . . ?
C106 C105 C104 N11 -179.8(5) . . . . ?
C106 C105 C104 C109 -2.0(8) . . . . ?
C106 C107 C108 N12 -178.3(4) . . . . ?
C106 C107 C108 C109 -1.3(7) . . . . ?
C96 O16 C97 C102 0.8(15) . . . . ?
C96 O16 C97 C98 179.3(9) . . . . ?
C62 O12 C63 C64 175.2(11) . . . . ?
C62 O12 C63 C68 -9.6(19) . . . . ?
N9 C86 C83 C82 -169.3(5) . . . . ?
N9 C86 C83 C84 8.9(8) . . . . ?
N9 C87 C88 C89 177.8(5) . . . . ?
C102 C97 C98 C99 -1.5(13) . . . . ?
C102 C101 C100 C99 -0.5(13) . . . . ?
C102 C101 C100 C103 -179.6(8) . . . . ?
C78 N8 C74 C73 -176.5(4) . . . . ?
C78 N8 C74 C75 2.9(7) . . . . ?
C109 C110 C111 C112 1.5(9) . . . . ?
C104 N11 C103 C100 178.9(5) . . . . ?
C104 C105 C106 C107 -2.2(8) . . . . ?
C104 C109 C108 N12 174.1(5) . . . . ?
C104 C109 C108 C107 -2.8(7) . . . . ?
C104 C109 C110 C111 -177.2(5) . . . . ?
C90 C89 C88 C87 1.4(9) . . . . ?
C81 C80 C85 C84 -0.5(10) . . . . ?
C81 C82 C83 C86 177.6(5) . . . . ?
C81 C82 C83 C84 -0.7(8) . . . . ?
C108 N12 C112 C111 -0.3(8) . . . . ?
C108 C109 C104 N11 -177.5(4) . . . . ?
C108 C109 C104 C105 4.5(7) . . . . ?
C108 C109 C110 C111 2.6(8) . . . . ?
C110 C109 C104 N11 2.3(8) . . . . ?
C110 C109 C104 C105 -175.7(5) . . . . ?
C110 C109 C108 N12 -5.8(7) . . . . ?
C110 C109 C108 C107 177.4(5) . . . . ?
C110 C111 C112 N12 -2.8(9) . . . . ?
C92 C87 C88 C89 1.6(9) . . . . ?
C74 N8 C78 C77 -0.8(8) . . . . ?
C74 C73 C72 C71 -4.2(8) . . . . ?
C74 C75 C70 N7 178.7(4) . . . . ?
C74 C75 C70 C71 -3.4(8) . . . . ?
C74 C75 C76 C77 0.1(8) . . . . ?
C75 C76 C77 C78 1.9(9) . . . . ?
C93 C92 C87 N9 0.6(8) . . . . ?
C93 C92 C87 C88 177.0(6) . . . . ?
C93 C92 C91 N10 3.4(8) . . . . ?
C93 C92 C91 C90 -177.2(5) . . . . ?
C80 C81 C82 C83 -0.3(8) . . . . ?
C82 C81 C80 O14 -179.7(5) . . . . ?
C82 C81 C80 C85 0.9(8) . . . . ?
C82 C83 C84 C85 1.1(9) . . . . ?
C86 N9 C87 C92 -142.8(5) . . . . ?
C86 N9 C87 C88 41.0(8) . . . . ?
C86 C83 C84 C85 -177.1(6) . . . . ?
C89 C90 C91 N10 178.5(5) . . . . ?
C89 C90 C91 C92 -1.0(8) . . . . ?
C83 C84 C85 C80 -0.5(10) . . . . ?
C116 C115 C114 O18 -5.5(12) . . . . ?
C116 C115 C114 C113 174.6(7) . . . . ?
C114 C115 C116 O19 4.8(12) . . . . ?
C114 C115 C116 C117 -173.1(7) . . . . ?
C99 C100 C103 N11 -3.0(9) . . . . ?
C70 N7 C69 C66 177.5(6) . . . . ?
C70 C75 C76 C77 179.2(5) . . . . ?
C76 C75 C70 N7 -0.4(8) . . . . ?
C76 C75 C70 C71 177.5(5) . . . . ?
C87 N9 C86 C83 -178.3(5) . . . . ?
C87 C92 C93 C94 175.9(6) . . . . ?
C87 C92 C91 N10 -175.5(5) . . . . ?
C87 C92 C91 C90 3.9(8) . . . . ?
C69 N7 C70 C71 25.2(9) . . . . ?
C69 N7 C70 C75 -157.1(6) . . . . ?
C91 N10 C95 C94 -0.9(9) . . . . ?
C91 C90 C89 C88 -1.7(8) . . . . ?
C91 C92 C93 C94 -2.9(9) . . . . ?
C91 C92 C87 N9 179.4(5) . . . . ?
C91 C92 C87 C88 -4.2(8) . . . . ?
C66 C67 C68 C63 0.6(15) . . . . ?
C66 C65 C64 C63 -2.9(15) . . . . ?
C98 C97 C102 C101 0.8(16) . . . . ?
C98 C99 C100 C101 -0.2(11) . . . . ?
C98 C99 C100 C103 178.9(6) . . . . ?
C100 C101 C102 C97 0.2(16) . . . . ?
C100 C99 C98 C97 1.1(11) . . . . ?
C112 N12 C108 C109 4.7(7) . . . . ?
C112 N12 C108 C107 -178.4(5) . . . . ?
C103 N11 C104 C105 -30.3(8) . . . . ?
C103 N11 C104 C109 151.9(5) . . . . ?
C79 O14 C80 C81 0.6(8) . . . . ?
C79 O14 C80 C85 -179.9(6) . . . . ?
Tb1 O6 C46 C45 2.9(8) . . . . ?
Tb1 O6 C46 C47 -177.2(3) . . . . ?
Tb1 O8 C55 C56 149.5(5) . . . . ?
Tb1 O8 C55 C54 -28.6(9) . . . . ?
Tb1 O2 C12 C13 -31.9(5) . . . . ?
Tb1 O2 C12 C11 149.6(4) . . . . ?
Tb1 O7 C53 C52 -158.0(4) . . . . ?
Tb1 O7 C53 C54 21.9(8) . . . . ?
Tb1 O4 C29 C28 25.4(8) . . . . ?
Tb1 O4 C29 C30 -153.4(4) . . . . ?
Tb1 N2 C17 C16 162.1(4) . . . . ?
Tb1 N2 C13 C14 -163.1(4) . . . . ?
Tb1 N2 C13 C12 18.4(5) . . . . ?
Tb2 O6 C46 C45 157.5(4) . . . . ?
Tb2 O6 C46 C47 -22.6(5) . . . . ?
Tb2 O2 C12 C13 120.6(4) 2_675 . . . ?
Tb2 O2 C12 C11 -57.8(6) 2_675 . . . ?
Tb2 O9 C58 C59 -3.3(10) . . . . ?
Tb2 O9 C58 C57 177.8(5) . . . . ?
Tb2 O10 C60 C59 -5.6(10) . . . . ?
Tb2 O10 C60 C61 174.7(5) . . . . ?
Tb2 O4 C29 C28 -171.1(4) . . . . ?
Tb2 O4 C29 C30 10.1(6) . . . . ?
Tb2 N4 C30 C31 175.2(4) . . . . ?
Tb2 N4 C30 C29 -4.1(6) . . . . ?
Tb2 N4 C34 C33 -174.9(6) . . . . ?
Tb2 N6 C51 C50 163.9(4) . . . . ?
Tb2 N6 C47 C46 16.8(5) . . . . ?
Tb2 N6 C47 C48 -163.1(3) . . . . ?
O6 C46 C45 C44 -179.1(5) . . . . ?
O6 C46 C47 N6 2.4(6) . . . . ?
O6 C46 C47 C48 -177.8(4) . . . . ?
O8 C55 C54 C53 0.7(10) . . . . ?
O7 C53 C54 C55 2.6(10) . . . . ?
O4 C29 C30 N4 -3.4(7) . . . . ?
O4 C29 C30 C31 177.3(5) . . . . ?
O1 C2 C7 C6 178.1(9) . . . . ?
O1 C2 C3 C4 -179.2(7) . . . . ?
N1 C9 C14 C13 176.4(4) . . . . ?
N1 C9 C14 C15 -1.7(8) . . . . ?
N1 C9 C10 C11 -175.6(5) . . . . ?
N1 C8 C5 C4 -172.4(7) . . . . ?
N1 C8 C5 C6 5.7(12) . . . . ?
N5 C42 C39 C40 -171.4(7) . . . . ?
N5 C42 C39 C38 4.8(10) . . . . ?
N2 C17 C16 C15 -2.2(9) . . . . ?
N2 C13 C14 C9 179.8(4) . . . . ?
N2 C13 C14 C15 -1.9(7) . . . . ?
N2 C13 C12 O2 6.6(6) . . . . ?
N2 C13 C12 C11 -174.9(4) . . . . ?
N6 C51 C50 C49 -3.8(8) . . . . ?
C17 N2 C13 C14 1.2(7) . . . . ?
C17 N2 C13 C12 -177.3(4) . . . . ?
C17 C16 C15 C14 1.4(8) . . . . ?
C1 O1 C2 C7 0.0(16) . . . . ?
C1 O1 C2 C3 176.5(12) . . . . ?
C56 C55 C54 C53 -177.3(6) . . . . ?
C40 C41 C36 O5 178.6(9) . . . . ?
C40 C41 C36 C37 -3.6(15) . . . . ?
C38 C37 C36 O5 -178.3(9) . . . . ?
C38 C37 C36 C41 3.8(16) . . . . ?
C18 O3 C19 C20 10.1(10) . . . . ?
C18 O3 C19 C24 -168.6(7) . . . . ?
C41 C40 C39 C38 1.6(14) . . . . ?
C41 C40 C39 C42 177.9(8) . . . . ?
C35 O5 C36 C41 -0.3(14) . . . . ?
C35 O5 C36 C37 -178.2(10) . . . . ?
C46 C45 C44 C43 -1.8(8) . . . . ?
C45 C46 C47 N6 -177.7(4) . . . . ?
C45 C46 C47 C48 2.1(7) . . . . ?
C45 C44 C43 N5 -176.7(5) . . . . ?
C45 C44 C43 C48 -0.6(7) . . . . ?
C60 C59 C58 O9 -1.0(11) . . . . ?
C60 C59 C58 C57 177.8(7) . . . . ?
C37 C38 C39 C40 -1.5(13) . . . . ?
C37 C38 C39 C42 -177.8(8) . . . . ?
C9 N1 C8 C5 179.9(6) . . . . ?
C9 C14 C15 C16 178.7(5) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C51 N6 C47 C46 -179.4(4) . . . . ?
C51 N6 C47 C48 0.8(7) . . . . ?
C51 C50 C49 C48 1.5(8) . . . . ?
C7 C2 C3 C4 -2.8(15) . . . . ?
C7 C6 C5 C4 1.2(14) . . . . ?
C7 C6 C5 C8 -177.0(9) . . . . ?
C52 C53 C54 C55 -177.6(6) . . . . ?
C47 N6 C51 C50 2.6(7) . . . . ?
C47 C46 C45 C44 1.0(7) . . . . ?
C47 C48 C49 C50 1.6(7) . . . . ?
C47 C48 C43 N5 -179.8(4) . . . . ?
C47 C48 C43 C44 3.7(7) . . . . ?
C49 C48 C47 N6 -2.8(7) . . . . ?
C49 C48 C47 C46 177.3(4) . . . . ?
C49 C48 C43 N5 -1.8(7) . . . . ?
C49 C48 C43 C44 -178.3(5) . . . . ?
C13 N2 C17 C16 0.9(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C9 C10 C11 4.5(8) . . . . ?
C14 C13 C12 O2 -171.9(4) . . . . ?
C14 C13 C12 C11 6.6(7) . . . . ?
C28 C29 C30 N4 177.7(5) . . . . ?
C28 C29 C30 C31 -1.6(8) . . . . ?
C28 C27 C26 N3 -176.6(6) . . . . ?
C28 C27 C26 C31 -1.3(10) . . . . ?
C10 C9 C14 C13 -3.7(7) . . . . ?
C10 C9 C14 C15 178.1(5) . . . . ?
C10 C11 C12 O2 172.5(5) . . . . ?
C10 C11 C12 C13 -5.9(7) . . . . ?
C23 C24 C19 O3 178.2(6) . . . . ?
C23 C24 C19 C20 -0.5(10) . . . . ?
C23 C22 C25 N3 -5.0(9) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C12 C13 C14 C9 -1.8(7) . . . . ?
C12 C13 C14 C15 176.5(4) . . . . ?
C43 N5 C42 C39 176.4(5) . . . . ?
C43 C48 C47 N6 175.3(4) . . . . ?
C43 C48 C47 C46 -4.5(7) . . . . ?
C43 C48 C49 C50 -176.5(5) . . . . ?
C29 C28 C27 C26 -1.3(10) . . . . ?
C27 C28 C29 O4 -176.2(5) . . . . ?
C27 C28 C29 C30 2.6(8) . . . . ?
C8 N1 C9 C14 -141.6(5) . . . . ?
C8 N1 C9 C10 38.6(8) . . . . ?
C24 C23 C22 C25 -178.0(6) . . . . ?
C24 C23 C22 C21 0.7(9) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C58 C59 C60 O10 5.4(11) . . . . ?
C58 C59 C60 C61 -175.0(7) . . . . ?
C5 C4 C3 C2 3.1(14) . . . . ?
C5 C6 C7 C2 -1.1(16) . . . . ?
C42 N5 C43 C48 156.6(5) . . . . ?
C42 N5 C43 C44 -27.2(8) . . . . ?
C25 N3 C26 C31 136.6(6) . . . . ?
C25 N3 C26 C27 -48.1(9) . . . . ?
C25 C22 C21 C20 178.0(6) . . . . ?
C26 N3 C25 C22 177.3(5) . . . . ?
C26 C31 C30 N4 179.9(5) . . . . ?
C26 C31 C30 C29 -0.9(9) . . . . ?
C26 C31 C32 C33 179.9(7) . . . . ?
C30 N4 C34 C33 -1.3(11) . . . . ?
C30 C31 C26 N3 178.0(5) . . . . ?
C30 C31 C26 C27 2.3(9) . . . . ?
C30 C31 C32 C33 -0.4(10) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
C32 C33 C34 N4 1.1(13) . . . . ?
C32 C31 C26 N3 -2.3(10) . . . . ?
C32 C31 C26 C27 -178.0(6) . . . . ?
C32 C31 C30 N4 0.1(9) . . . . ?
C32 C31 C30 C29 179.4(6) . . . . ?
C39 C40 C41 C36 1.0(15) . . . . ?
C39 C38 C37 C36 -1.2(16) . . . . ?
C21 C20 C19 O3 -178.0(6) . . . . ?
C21 C20 C19 C24 0.6(10) . . . . ?
C21 C22 C25 N3 176.3(6) . . . . ?
C34 N4 C30 C31 0.7(8) . . . . ?
C34 N4 C30 C29 -178.6(5) . . . . ?
C34 C33 C32 C31 -0.1(12) . . . . ?
C3 C4 C5 C6 -2.3(13) . . . . ?
C3 C4 C5 C8 175.9(8) . . . . ?
C3 C2 C7 C6 1.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.232 0.945 0.444 208 29 ' '
2 0.359 0.312 0.344 21 1 ' '
3 0.643 0.694 0.655 21 1 ' '
4 0.768 0.057 0.555 207 29 ' '
_platon_squeeze_details          
;
;

