# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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-Gd
_database_code_depnum_ccdc_archive 'CCDC 2043195'
loop_
_audit_author_name
_audit_author_address
Hujunjie
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 Gd4 N4 O30 S24, 4(C3 H7 N O)'
_chemical_formula_sum            'C72 H72 Gd4 N8 O34 S24'
_chemical_formula_weight         2991.81
_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'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6826(7)
_cell_length_b                   23.109(5)
_cell_length_c                   26.232(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.869(12)
_cell_angle_gamma                90
_cell_volume                     10450(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.5530
_cell_measurement_theta_min      29.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.066
_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            ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.388
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13561
_reflns_number_total             18373
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.679
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         18373
_refine_ls_number_restraints     4140
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²+114.2579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2037
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C03O \\sim C03H \\sim C033: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N7 \\sim C3 \\sim C03P \\sim C12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C01K \\sim C01M \\sim C01O \\sim C01P \\sim
C01R \\sim C01S \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim
C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim
C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim
C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02K \\sim
C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim
C02U \\sim C02V \\sim C02Y \\sim C02Z \\sim C030 \\sim C031 \\sim C032 \\sim
C033 \\sim C034 \\sim C037 \\sim C03D \\sim C03E \\sim C03F \\sim C03H \\sim
C03I \\sim C03J \\sim C03K \\sim C03M \\sim C03N \\sim C03O \\sim C03P: within
10A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 10A
N3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N4 \\sim C10 \\sim C031 \\sim C03M: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O01G(H01A,H01B), O01I(H01C,H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C12(H12), C02E(H02E), C02I(H02I), C02J(H02J), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02U(H02U), C02V(H02V), C030(H030), C031(H031),
 C032(H032), C033(H033), C034(H034), C037(H037), C03D(H03X), C03F(H03Q),
 C03I(H03I)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C03E(H03Y,H,
 HA), C03H(H03A,H03B,H03C), C03J(H03R,H03S,H03T), C03K(H03U,H03V,H03W),
 C03M(H03D,H03E,H03F), C03N(H03K,H03L,H03M), C03O(H03G,H03H,H03J), C03P(H03N,
 H03O,H03P)
;
_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
Gd01 Gd 0.39189(2) 0.91035(2) 1.25234(2) 0.02304(13) Uani 1 1 d . . . . .
O1 O 0.2995(13) 1.0796(7) 1.3228(7) 0.185(8) Uani 1 1 d . . . . .
C1 C 0.3712(8) 1.1170(6) 1.4582(5) 0.073(3) Uani 1 1 d . U . . .
H1A H 0.337842 1.112636 1.482236 0.110 Uiso 1 1 calc R U . . .
H1B H 0.391165 1.155766 1.460242 0.110 Uiso 1 1 calc R U . . .
H1C H 0.413506 1.090122 1.467028 0.110 Uiso 1 1 calc R U . . .
N1 N 0.2457(6) 0.7426(4) 1.2522(4) 0.059(2) Uani 1 1 d . U . . .
Gd02 Gd 0.38295(2) 0.16191(2) -0.24940(2) 0.02381(13) Uani 1 1 d . . . . .
O2 O 0.4167(6) 0.7740(3) 0.7568(4) 0.083(3) Uani 1 1 d . . . . .
C2 C 0.3543(8) 1.0876(5) 1.3708(5) 0.0558(14) Uani 1 1 d . U . . .
H2 H 0.406733 1.079254 1.374489 0.067 Uiso 1 1 calc R U . . .
N2 N 0.4523(8) 0.6182(5) 0.2443(6) 0.111(5) Uani 1 1 d . . . . .
Gd03 Gd 0.39351(2) 0.42615(2) 0.25458(2) 0.02408(14) Uani 1 1 d . . . . .
O3 O 0.5390(4) 0.7890(3) 0.2986(2) 0.0322(14) Uani 1 1 d . . . . .
C3 C 0.1258(8) 1.0953(6) 1.1187(5) 0.076(2) Uani 1 1 d . U . . .
H3A H 0.148239 1.072586 1.148966 0.113 Uiso 1 1 calc R U . . .
H3B H 0.080877 1.075826 1.098805 0.113 Uiso 1 1 calc R U . . .
H3C H 0.111074 1.132476 1.129553 0.113 Uiso 1 1 calc R U . . .
N3 N 0.4503(8) 0.8671(5) 0.7447(5) 0.084(3) Uani 1 1 d . U . . .
Gd04 Gd 0.40357(2) 0.67190(2) 0.75570(2) 0.02411(14) Uani 1 1 d . . . . .
O4 O 0.4810(4) 0.4397(4) 0.2018(3) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.5260(8) 0.8656(6) 0.7793(5) 0.076(2) Uani 1 1 d . U . . .
H4A H 0.547201 0.827354 0.779623 0.113 Uiso 1 1 calc R U . . .
H4B H 0.521679 0.875927 0.813992 0.113 Uiso 1 1 calc R U . . .
H4C H 0.559501 0.892631 0.767352 0.113 Uiso 1 1 calc R U . . .
N4 N 0.2397(6) -0.0077(5) -0.2551(4) 0.062(2) Uani 1 1 d . U . . .
S005 S 0.26746(14) 0.70223(12) 0.94275(9) 0.0387(6) Uani 1 1 d . . . . .
O5 O 0.3823(4) 0.5887(3) 0.7050(3) 0.0447(17) Uani 1 1 d . . . . .
C5 C 0.4285(8) 0.9204(6) 0.7214(5) 0.076(2) Uani 1 1 d . U . . .
H5A H 0.468116 0.933978 0.704553 0.114 Uiso 1 1 calc R U . . .
H5B H 0.421912 0.947671 0.747657 0.114 Uiso 1 1 calc R U . . .
H5C H 0.380586 0.916308 0.695948 0.114 Uiso 1 1 calc R U . . .
N5 N 0.3168(7) 0.3557(5) -0.0920(5) 0.075(3) Uani 1 1 d . . . . .
S006 S 0.25406(13) 0.96385(13) 1.43842(9) 0.0407(6) Uani 1 1 d . . . . .
C6 C 0.4013(7) 0.8208(5) 0.7408(4) 0.0524(14) Uani 1 1 d . U . . .
H6 H 0.350071 0.827233 0.723512 0.063 Uiso 1 1 calc R U . . .
N6 N 0.1652(7) 0.3518(5) -0.4103(5) 0.071(3) Uani 1 1 d . . . . .
S007 S 0.25417(14) 0.44744(13) 0.44183(9) 0.0415(6) Uani 1 1 d . . . . .
C7 C 0.5232(8) 0.6180(7) 0.2822(5) 0.077(2) Uani 1 1 d . U . . .
H7A H 0.546180 0.580224 0.283710 0.116 Uiso 1 1 calc R U . . .
H7B H 0.513547 0.627685 0.315736 0.116 Uiso 1 1 calc R U . . .
H7C H 0.557870 0.645931 0.272744 0.116 Uiso 1 1 calc R U . . .
N7 N 0.1783(7) 1.1022(5) 1.0889(5) 0.074(3) Uani 1 1 d . U . . .
S008 S 0.42671(15) 0.98616(12) 1.58565(9) 0.0428(6) Uani 1 1 d . . . . .
C8 C 0.4304(9) 0.6713(6) 0.2194(6) 0.076(2) Uani 1 1 d . U . . .
H8A H 0.453021 0.674846 0.189529 0.113 Uiso 1 1 calc R U . . .
H8B H 0.448355 0.702313 0.243387 0.113 Uiso 1 1 calc R U . . .
H8C H 0.374941 0.672938 0.208400 0.113 Uiso 1 1 calc R U . . .
S009 S 0.24115(13) 0.21032(13) -0.06285(9) 0.0430(6) Uani 1 1 d . . . . .
C9 C 0.1182(9) 0.3437(7) -0.3767(6) 0.080(3) Uani 1 1 d . U . . .
H9A H 0.106081 0.380410 -0.363391 0.121 Uiso 1 1 calc R U . . .
H9B H 0.144040 0.319725 -0.348141 0.121 Uiso 1 1 calc R U . . .
H9C H 0.071213 0.325098 -0.394552 0.121 Uiso 1 1 calc R U . . .
N9 N 0.3286(8) 1.1059(6) 1.4067(6) 0.090(4) Uani 1 1 d . . . . .
S00A S 0.43891(15) 0.73581(13) 1.08826(9) 0.0473(7) Uani 1 1 d . . . . .
S00B S 0.54817(16) 0.95584(13) 1.07489(9) 0.0464(7) Uani 1 1 d . . . . .
S00C S 0.46282(16) 0.78913(14) 0.42811(10) 0.0481(7) Uani 1 1 d . . . . .
S00D S 0.40363(15) 0.24434(14) 0.08711(9) 0.0499(7) Uani 1 1 d . . . . .
S00E S 0.40808(15) 0.18826(15) -0.02364(9) 0.0504(7) Uani 1 1 d . . . . .
S00F S 0.42463(15) 0.44453(15) 0.47873(10) 0.0535(8) Uani 1 1 d . . . . .
S00G S 0.41660(16) 0.92701(15) 1.47632(9) 0.0527(8) Uani 1 1 d . . . . .
S00H S 0.42579(17) 1.04466(14) 1.04452(10) 0.0513(7) Uani 1 1 d . . . . .
S00I S 0.41456(15) 0.48997(15) 0.59030(10) 0.0525(8) Uani 1 1 d . . . . .
S00J S 0.43906(17) 0.78363(15) 0.54950(11) 0.0569(8) Uani 1 1 d . . . . .
S00K S 0.26594(16) 1.02968(16) 1.55300(11) 0.0590(9) Uani 1 1 d . . . . .
S00L S 0.57037(17) 0.70177(15) 0.57656(10) 0.0537(8) Uani 1 1 d . . . . .
S00M S 0.55743(18) 0.45743(15) 0.07402(10) 0.0562(8) Uani 1 1 d . . . . .
S00N S 0.43687(17) 0.68888(18) 0.97764(10) 0.0666(10) Uani 1 1 d . . . . .
S00O S 0.59118(19) 0.70514(16) 0.45747(11) 0.0616(9) Uani 1 1 d . . . . .
S00P S 0.27287(16) 0.76689(18) 1.05933(11) 0.0649(10) Uani 1 1 d . . . . .
S00Q S 0.42276(19) 0.53580(17) 0.04675(11) 0.0643(9) Uani 1 1 d . . . . .
S00R S 0.23610(17) 0.2702(2) 0.05020(12) 0.0770(12) Uani 1 1 d . . . . .
S00S S 0.24462(16) 0.50447(18) 0.55666(11) 0.0677(10) Uani 1 1 d . . . . .
O00T O 0.4418(4) 0.8376(3) 0.3218(2) 0.0331(15) Uani 1 1 d . . . . .
O00U O 0.4688(4) 0.9605(3) 1.2029(2) 0.0344(15) Uani 1 1 d . . . . .
O00W O 0.4427(4) 0.8413(3) 1.2040(2) 0.0403(16) Uani 1 1 d . . . . .
O00X O 0.4882(4) 0.5531(3) 0.6821(2) 0.0400(16) Uani 1 1 d . . . . .
O00Y O 0.5228(4) 1.0374(3) 1.6774(2) 0.0375(15) Uani 1 1 d . . . . .
O00Z O 0.4361(4) 1.0933(3) 1.7018(2) 0.0390(16) Uani 1 1 d . . . . .
O010 O 0.5308(4) 0.7874(3) 1.1796(2) 0.0380(15) Uani 1 1 d . . . . .
C10 C 0.2320(9) -0.0520(6) -0.2174(6) 0.082(3) Uani 1 1 d . U . . .
H10A H 0.182111 -0.048717 -0.208861 0.124 Uiso 1 1 calc R U . . .
H10B H 0.271959 -0.047136 -0.186240 0.124 Uiso 1 1 calc R U . . .
H10C H 0.236818 -0.089522 -0.232062 0.124 Uiso 1 1 calc R U . . .
O011 O 0.5670(4) 0.9111(3) 1.1810(2) 0.0368(15) Uani 1 1 d . . . . .
C11 C 0.4980(6) 0.8019(5) 0.3298(4) 0.0399(14) Uani 1 1 d . U . . .
O012 O 0.4795(4) 0.3059(3) 0.1811(2) 0.0413(16) Uani 1 1 d . . . . .
C12 C 0.2507(7) 1.0947(5) 1.1019(5) 0.0577(15) Uani 1 1 d . U . . .
H12 H 0.282576 1.101469 1.078746 0.069 Uiso 1 1 calc R U . . .
O013 O 0.2089(3) 0.6808(3) 0.8313(2) 0.0381(16) Uani 1 1 d . . . . .
O014 O 0.1953(4) 0.9551(3) 1.3243(2) 0.0444(18) Uani 1 1 d . . . . .
O015 O 0.5946(4) 0.6475(3) 0.6792(2) 0.0441(17) Uani 1 1 d . . . . .
O016 O 0.3084(4) 0.4490(4) 0.3055(2) 0.0479(19) Uani 1 1 d . . . . .
O017 O 0.3737(4) 0.3435(3) 0.2029(3) 0.0435(17) Uani 1 1 d . . . . .
O018 O 0.2942(4) 0.1711(3) -0.1958(2) 0.047(2) Uani 1 1 d . . . . .
O01A O 0.4915(4) 0.6834(4) 0.7030(2) 0.051(2) Uani 1 1 d . . . . .
O01B O 0.3177(4) 0.6954(4) 0.8051(2) 0.0479(19) Uani 1 1 d . . . . .
O01C O 0.1997(4) 0.4272(3) 0.3297(2) 0.0390(16) Uani 1 1 d . . . . .
O01D O 0.3011(4) 0.9211(3) 1.3045(2) 0.0460(19) Uani 1 1 d . . . . .
O01E O 0.5825(4) 0.4019(3) 0.1768(3) 0.0480(18) Uani 1 1 d . . . . .
O01F O 0.1853(3) 0.1997(3) -0.1773(3) 0.0451(18) Uani 1 1 d . . . . .
O01G O 0.3441(4) 0.2661(3) -0.2523(3) 0.0498(18) Uani 1 1 d . . . . .
H01A H 0.321927 0.275630 -0.283965 0.075 Uiso 1 1 d R U . . .
H01B H 0.384878 0.287910 -0.245050 0.075 Uiso 1 1 d R U . . .
O01I O 0.3512(5) 1.0146(3) 1.2474(3) 0.0525(19) Uani 1 1 d . . . . .
H01C H 0.318372 1.021328 1.217976 0.079 Uiso 1 1 d R U . . .
H01D H 0.390355 1.036943 1.245884 0.079 Uiso 1 1 d R U . . .
O01J O 0.2922(5) 0.0772(3) -0.2681(3) 0.057(2) Uani 1 1 d . . . . .
C01K C 0.4637(6) 0.8057(5) 1.1743(4) 0.0417(13) Uani 1 1 d . U . . .
O01L O 0.2998(5) 0.8251(3) 1.2356(3) 0.060(2) Uani 1 1 d . . . . .
C01M C 0.4559(6) 1.0577(4) 1.6721(3) 0.0357(15) Uani 1 1 d . U . . .
C01O C 0.2566(6) 0.1884(5) -0.1643(4) 0.0429(15) Uani 1 1 d . U . . .
C01P C 0.2792(6) 0.6896(5) 0.8398(4) 0.0393(13) Uani 1 1 d . U . . .
O01Q O 0.4074(6) 0.5286(3) 0.2580(4) 0.083(3) Uani 1 1 d . . . . .
C01R C 0.5107(6) 0.9462(5) 1.1727(4) 0.0426(13) Uani 1 1 d . U . . .
C01S C 0.2648(6) 0.9398(5) 1.3363(4) 0.0418(13) Uani 1 1 d . U . . .
C01U C 0.5361(6) 0.6791(5) 0.6724(4) 0.0423(13) Uani 1 1 d . U . . .
C01V C 0.2694(6) 0.4396(5) 0.3393(4) 0.0415(12) Uani 1 1 d . U . . .
C01W C 0.4164(6) 0.5607(5) 0.6751(4) 0.0416(13) Uani 1 1 d . U . . .
C01X C 0.2955(6) 0.1923(5) -0.1085(4) 0.0437(14) Uani 1 1 d . U . . .
C01Y C 0.3104(6) 0.4440(5) 0.3944(4) 0.0413(12) Uani 1 1 d . U . . .
C01Z C 0.4077(6) 0.3157(5) 0.1732(4) 0.0441(13) Uani 1 1 d . U . . .
C020 C 0.3211(6) 0.6940(5) 0.8950(4) 0.0411(13) Uani 1 1 d . U . . .
C021 C 0.5236(6) 0.4344(5) 0.1707(4) 0.0443(13) Uani 1 1 d . U . . .
C022 C 0.3967(6) 1.0390(4) 1.6248(4) 0.0381(16) Uani 1 1 d . U . . .
C023 C 0.5164(6) 0.7727(5) 0.3814(4) 0.0418(13) Uani 1 1 d . U . . .
C024 C 0.4941(6) 0.9757(5) 1.1208(4) 0.0422(13) Uani 1 1 d . U . . .
C025 C 0.3218(6) 0.2157(5) -0.0104(4) 0.0456(14) Uani 1 1 d . U . . .
C026 C 0.4047(6) 0.7852(5) 1.1283(4) 0.0427(13) Uani 1 1 d . U . . .
C027 C 0.5145(6) 0.7125(5) 0.6231(4) 0.0415(13) Uani 1 1 d . U . . .
C028 C 0.3052(6) 0.9421(5) 1.3916(4) 0.0416(13) Uani 1 1 d . U . . .
C029 C 0.5200(6) 0.7452(5) 0.4786(4) 0.0433(13) Uani 1 1 d . U . . .
C02A C 0.5010(6) 0.4673(5) 0.1206(4) 0.0453(13) Uani 1 1 d . U . . .
C02B C 0.3411(6) 0.9890(5) 1.5363(4) 0.0409(15) Uani 1 1 d . U . . .
C02C C 0.3504(6) 0.7101(5) 0.9938(4) 0.0430(13) Uani 1 1 d . U . . .
C02E C 0.4389(6) 1.0151(5) 1.1057(4) 0.0454(13) Uani 1 1 d . U . . .
H02E H 0.407730 1.026582 1.128165 0.054 Uiso 1 1 calc R U . . .
C02F C 0.3677(6) 0.5353(5) 0.6279(4) 0.0424(13) Uani 1 1 d . U . . .
C02G C 0.3364(6) 0.9637(5) 1.4900(4) 0.0413(15) Uani 1 1 d . U . . .
C02H C 0.3593(6) 0.2914(5) 0.1248(4) 0.0451(14) Uani 1 1 d . U . . .
C02I C 0.3713(6) 0.1829(5) -0.0902(4) 0.0467(14) Uani 1 1 d . U . . .
H02I H 0.403385 0.173701 -0.112751 0.056 Uiso 1 1 calc R U . . .
C02J C 0.4556(6) 0.7489(5) 0.6095(4) 0.0434(13) Uani 1 1 d . U . . .
H02J H 0.422970 0.755837 0.632144 0.052 Uiso 1 1 calc R U . . .
C02K C 0.5111(6) 0.7438(5) 0.5268(4) 0.0437(13) Uani 1 1 d . U . . .
C02M C 0.3311(6) 0.4808(5) 0.5404(4) 0.0437(13) Uani 1 1 d . U . . .
C02N C 0.3351(6) 0.4590(5) 0.4937(4) 0.0428(13) Uani 1 1 d . U . . .
C02O C 0.5751(6) 0.7358(5) 0.3963(4) 0.0438(13) Uani 1 1 d . U . . .
H02O H 0.607153 0.726746 0.373719 0.053 Uiso 1 1 calc R U . . .
C02P C 0.3246(6) 1.0570(5) 1.6101(4) 0.0433(16) Uani 1 1 d . U . . .
H02P H 0.305169 1.084135 1.630057 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.3790(6) 0.9250(5) 1.4095(4) 0.0437(13) Uani 1 1 d . U . . .
H02Q H 0.409054 0.912579 1.386721 0.052 Uiso 1 1 calc R U . . .
C02R C 0.4942(6) 1.0004(5) 1.0244(4) 0.0449(14) Uani 1 1 d . U . . .
C02S C 0.3516(6) 0.7330(5) 1.0401(4) 0.0451(14) Uani 1 1 d . U . . .
C02U C 0.3884(6) 0.4427(5) 0.4128(4) 0.0438(12) Uani 1 1 d . U . . .
H02U H 0.421591 0.440929 0.389851 0.053 Uiso 1 1 calc R U . . .
C02V C 0.3296(6) 0.7986(5) 1.1149(4) 0.0466(13) Uani 1 1 d . U . . .
H02V H 0.307972 0.824383 1.134930 0.056 Uiso 1 1 calc R U . . .
C02Y C 0.4963(6) 0.4992(5) 0.0245(4) 0.0468(14) Uani 1 1 d . U . . .
C02Z C 0.3203(6) 0.2392(5) 0.0354(4) 0.0458(14) Uani 1 1 d . U . . .
C030 C 0.2920(6) 0.5411(5) 0.6115(4) 0.0452(13) Uani 1 1 d . U . . .
H030 H 0.264475 0.564777 0.629592 0.054 Uiso 1 1 calc R U . . .
C031 C 0.2789(7) 0.0382(6) -0.2412(5) 0.0573(17) Uani 1 1 d . U . . .
H031 H 0.299985 0.041946 -0.205603 0.069 Uiso 1 1 calc R U . . .
C032 C 0.2846(6) 0.3022(5) 0.1078(4) 0.0486(14) Uani 1 1 d . U . . .
H032 H 0.258645 0.326573 0.126354 0.058 Uiso 1 1 calc R U . . .
C033 C 0.2848(7) 0.7879(5) 1.2635(4) 0.0519(14) Uani 1 1 d . U . . .
H033 H 0.305467 0.793357 1.299020 0.062 Uiso 1 1 calc R U . . .
C034 C 0.3977(6) 0.6889(5) 0.9115(4) 0.0468(13) Uani 1 1 d . U . . .
H034 H 0.429390 0.685338 0.887676 0.056 Uiso 1 1 calc R U . . .
C037 C 0.4414(6) 0.5022(5) 0.1075(4) 0.0481(13) Uani 1 1 d . U . . .
H037 H 0.409356 0.509016 0.130579 0.058 Uiso 1 1 calc R U . . .
O038 O 0.2705(9) 0.3289(5) -0.3476(5) 0.126(5) Uani 1 1 d . . . . .
O039 O 0.2798(10) 1.0761(5) 1.1516(5) 0.138(6) Uani 1 1 d . . . . .
O03B O 0.2920(9) 0.3269(5) -0.1750(5) 0.124(5) Uani 1 1 d . . . . .
C03D C 0.2417(8) 0.3442(6) -0.3949(5) 0.061(2) Uani 1 1 d . U . . .
H03X H 0.273664 0.349997 -0.418230 0.073 Uiso 1 1 calc R U . . .
C03E C 0.1324(8) 0.3649(6) -0.4643(5) 0.072(3) Uani 1 1 d . U . . .
H03Y H 0.171982 0.362188 -0.483984 0.108 Uiso 1 1 calc R U . . .
H H 0.111528 0.403386 -0.467060 0.108 Uiso 1 1 calc R U . . .
HA H 0.091736 0.337780 -0.477913 0.108 Uiso 1 1 calc R U . . .
C03F C 0.3446(8) 0.3372(5) -0.1288(5) 0.0571(15) Uani 1 1 d . U . . .
H03Q H 0.397490 0.330815 -0.125086 0.068 Uiso 1 1 calc R U . . .
C03H C 0.2048(8) 0.7345(6) 1.1988(5) 0.068(2) Uani 1 1 d . U . . .
H03A H 0.197621 0.771302 1.181397 0.101 Uiso 1 1 calc R U . . .
H03B H 0.155131 0.717326 1.198058 0.101 Uiso 1 1 calc R U . . .
H03C H 0.234349 0.709557 1.181412 0.101 Uiso 1 1 calc R U . . .
C03I C 0.3988(7) 0.5735(5) 0.2414(4) 0.0541(14) Uani 1 1 d . U . . .
H03I H 0.348687 0.582075 0.223196 0.065 Uiso 1 1 calc R U . . .
C03J C 0.2371(8) 0.3628(6) -0.0963(5) 0.071(2) Uani 1 1 d . U . . .
H03R H 0.221458 0.400125 -0.111093 0.106 Uiso 1 1 calc R U . . .
H03S H 0.225735 0.360091 -0.062286 0.106 Uiso 1 1 calc R U . . .
H03T H 0.209392 0.333192 -0.118542 0.106 Uiso 1 1 calc R U . . .
C03K C 0.3661(8) 0.3690(6) -0.0414(5) 0.072(2) Uani 1 1 d . U . . .
H03U H 0.407352 0.341248 -0.033297 0.108 Uiso 1 1 calc R U . . .
H03V H 0.335962 0.367587 -0.015168 0.108 Uiso 1 1 calc R U . . .
H03W H 0.387473 0.407094 -0.042282 0.108 Uiso 1 1 calc R U . . .
C03M C 0.2020(8) -0.0150(6) -0.3088(5) 0.077(3) Uani 1 1 d . U . . .
H03D H 0.193974 0.022186 -0.325472 0.116 Uiso 1 1 calc R U . . .
H03E H 0.152788 -0.033609 -0.311089 0.116 Uiso 1 1 calc R U . . .
H03F H 0.233717 -0.038403 -0.325870 0.116 Uiso 1 1 calc R U . . .
C03N C 0.2467(8) 1.1116(6) 1.4003(5) 0.073(2) Uani 1 1 d . U . . .
H03K H 0.221523 1.077432 1.383945 0.110 Uiso 1 1 calc R U . . .
H03L H 0.228928 1.144676 1.378835 0.110 Uiso 1 1 calc R U . . .
H03M H 0.234527 1.116583 1.433949 0.110 Uiso 1 1 calc R U . . .
C03O C 0.2365(8) 0.7004(6) 1.2888(5) 0.072(2) Uani 1 1 d . U . . .
H03G H 0.185134 0.702806 1.294966 0.107 Uiso 1 1 calc R U . . .
H03H H 0.273844 0.706818 1.320957 0.107 Uiso 1 1 calc R U . . .
H03J H 0.244414 0.662762 1.275415 0.107 Uiso 1 1 calc R U . . .
C03P C 0.1416(8) 1.1160(6) 1.0351(5) 0.074(2) Uani 1 1 d . U . . .
H03N H 0.179683 1.115352 1.014129 0.111 Uiso 1 1 calc R U . . .
H03O H 0.118723 1.153831 1.033571 0.111 Uiso 1 1 calc R U . . .
H03P H 0.101940 1.087966 1.021934 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 O00T 2.492(6) 1_556 ?
Gd01 O00U 2.379(6) . ?
Gd01 O00W 2.338(6) . ?
Gd01 O00Y 2.429(6) 3_678 ?
Gd01 O01C 2.420(6) 2_556 ?
Gd01 O01D 2.344(7) . ?
Gd01 O01I 2.510(7) . ?
Gd01 O01L 2.531(7) . ?
Gd01 C01M 3.056(10) 3_678 ?
O1 C2 1.42(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N9 1.417(18) . ?
N1 C033 1.253(14) . ?
N1 C03H 1.438(14) . ?
N1 C03O 1.401(15) . ?
Gd02 O3 2.378(6) 3_665 ?
Gd02 O00Z 2.361(6) 1_543 ?
Gd02 O010 2.410(6) 3_666 ?
Gd02 O011 2.478(6) 3_666 ?
Gd02 O013 2.427(6) 2_545 ?
Gd02 O018 2.338(7) . ?
Gd02 O01G 2.499(7) . ?
Gd02 O01J 2.510(7) . ?
O2 Gd04 2.370(8) . ?
O2 C6 1.171(14) . ?
C2 H2 0.9300 . ?
C2 N9 1.209(17) . ?
N2 C7 1.416(18) . ?
N2 C8 1.401(16) . ?
N2 C03I 1.391(16) . ?
Gd03 O4 2.316(6) . ?
Gd03 O00X 2.411(6) 3_666 ?
Gd03 O014 2.397(6) 2_546 ?
Gd03 O015 2.408(6) 3_666 ?
Gd03 O016 2.287(6) . ?
Gd03 O017 2.323(6) . ?
Gd03 O01Q 2.379(8) . ?
O3 C11 1.243(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N7 1.350(17) . ?
N3 C4 1.441(17) . ?
N3 C5 1.390(16) . ?
N3 C6 1.365(16) . ?
Gd04 O5 2.321(6) . ?
Gd04 O012 2.400(6) 3_666 ?
Gd04 O01A 2.315(6) . ?
Gd04 O01B 2.270(6) . ?
Gd04 O01E 2.431(7) 3_666 ?
Gd04 O01F 2.382(6) 2 ?
O4 C021 1.232(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N4 C10 1.452(16) . ?
N4 C031 1.274(15) . ?
N4 C03M 1.428(15) . ?
S005 C020 1.742(10) . ?
S005 C02C 1.762(10) . ?
O5 C01W 1.267(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N5 C03F 1.252(16) . ?
N5 C03J 1.398(17) . ?
N5 C03K 1.450(16) . ?
S006 C028 1.753(10) . ?
S006 C02G 1.753(10) . ?
C6 H6 0.9300 . ?
N6 C9 1.353(17) . ?
N6 C03D 1.333(16) . ?
N6 C03E 1.439(17) . ?
S007 C01Y 1.758(10) . ?
S007 C02N 1.761(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N7 C12 1.261(16) . ?
N7 C03P 1.452(17) . ?
S008 C022 1.753(10) . ?
S008 C02B 1.761(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
S009 C01X 1.744(10) . ?
S009 C025 1.752(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N9 C03N 1.426(18) . ?
S00A C026 1.747(10) . ?
S00A C02S 1.765(11) . ?
S00B C024 1.757(10) . ?
S00B C02R 1.779(11) . ?
S00C C023 1.748(10) . ?
S00C C029 1.792(11) . ?
S00D C02H 1.767(11) . ?
S00D C02Z 1.769(10) . ?
S00E C025 1.757(11) . ?
S00E C02I 1.727(10) . ?
S00F C02N 1.747(10) . ?
S00F C02U 1.706(10) . ?
S00G C02G 1.756(10) . ?
S00G C02Q 1.730(10) . ?
S00H C02E 1.711(10) . ?
S00H C02R 1.753(11) . ?
S00I C02F 1.767(10) . ?
S00I C02M 1.754(10) . ?
S00J C02J 1.732(10) . ?
S00J C02K 1.778(11) . ?
S00K C02B 1.761(10) . ?
S00K C02P 1.740(10) . ?
S00L C027 1.752(10) . ?
S00L C02K 1.771(11) . ?
S00M C02A 1.758(10) . ?
S00M C02Y 1.780(11) . ?
S00N C02C 1.746(11) . ?
S00N C034 1.720(10) . ?
S00O C029 1.750(11) . ?
S00O C02O 1.719(10) . ?
S00P C02S 1.765(11) . ?
S00P C02V 1.737(10) . ?
S00Q C02Y 1.756(11) . ?
S00Q C037 1.737(11) . ?
S00R C02Z 1.772(11) . ?
S00R C032 1.729(11) . ?
S00S C02M 1.763(11) . ?
S00S C030 1.719(10) . ?
O00T C11 1.273(12) . ?
O00U C01R 1.244(11) . ?
O00W C01K 1.244(11) . ?
O00X C01W 1.253(12) . ?
O00Y C01M 1.252(11) . ?
O00Z C01M 1.235(11) . ?
O010 C01K 1.238(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O011 C01R 1.264(12) . ?
C11 C023 1.483(13) . ?
O012 C01Z 1.261(12) . ?
C12 H12 0.9300 . ?
C12 O039 1.359(16) . ?
O013 C01P 1.230(11) . ?
O014 C01S 1.250(12) . ?
O015 C01U 1.247(12) . ?
O016 C01V 1.256(12) . ?
O017 C01Z 1.261(12) . ?
O018 C01O 1.237(12) . ?
O01A C01U 1.247(12) . ?
O01B C01P 1.262(11) . ?
O01C C01V 1.235(12) . ?
O01D C01S 1.238(12) . ?
O01E C021 1.265(13) . ?
O01F C01O 1.257(12) . ?
O01G H01A 0.8659 . ?
O01G H01B 0.8655 . ?
O01I H01C 0.8708 . ?
O01I H01D 0.8708 . ?
O01J C031 1.200(13) . ?
C01K C026 1.487(14) . ?
O01L C033 1.198(13) . ?
C01M C022 1.499(13) . ?
C01O C01X 1.477(14) . ?
C01P C020 1.474(13) . ?
O01Q C03I 1.122(14) . ?
C01R C024 1.493(14) . ?
C01S C028 1.468(14) . ?
C01U C027 1.481(14) . ?
C01V C01Y 1.469(13) . ?
C01W C02F 1.465(13) . ?
C01X C02I 1.337(14) . ?
C01Y C02U 1.357(14) . ?
C01Z C02H 1.473(14) . ?
C020 C034 1.334(14) . ?
C021 C02A 1.494(14) . ?
C022 C02P 1.313(14) . ?
C023 C02O 1.333(14) . ?
C024 C02E 1.330(15) . ?
C025 C02Z 1.324(14) . ?
C026 C02V 1.333(14) . ?
C027 C02J 1.325(14) . ?
C028 C02Q 1.345(14) . ?
C029 C02K 1.308(14) . ?
C02A C037 1.310(15) . ?
C02B C02G 1.333(13) . ?
C02C C02S 1.321(14) . ?
C02E H02E 0.9300 . ?
C02F C030 1.317(14) . ?
C02H C032 1.321(14) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02M C02N 1.341(13) . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02R C02R 1.341(19) 3_677 ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02Y C02Y 1.32(2) 3_665 ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C037 H037 0.9300 . ?
O038 C03D 1.283(16) . ?
O03B C03F 1.374(17) . ?
C03D H03X 0.9300 . ?
C03E H03Y 0.9600 . ?
C03E H 0.9600 . ?
C03E HA 0.9600 . ?
C03F H03Q 0.9300 . ?
C03H H03A 0.9600 . ?
C03H H03B 0.9600 . ?
C03H H03C 0.9600 . ?
C03I H03I 0.9300 . ?
C03J H03R 0.9600 . ?
C03J H03S 0.9600 . ?
C03J H03T 0.9600 . ?
C03K H03U 0.9600 . ?
C03K H03V 0.9600 . ?
C03K H03W 0.9600 . ?
C03M H03D 0.9600 . ?
C03M H03E 0.9600 . ?
C03M H03F 0.9600 . ?
C03N H03K 0.9600 . ?
C03N H03L 0.9600 . ?
C03N H03M 0.9600 . ?
C03O H03G 0.9600 . ?
C03O H03H 0.9600 . ?
C03O H03J 0.9600 . ?
C03P H03N 0.9600 . ?
C03P H03O 0.9600 . ?
C03P H03P 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
O00T Gd01 O01I 137.4(2) 1_556 . ?
O00T Gd01 O01L 73.2(2) 1_556 . ?
O00T Gd01 C01M 64.6(2) 1_556 3_678 ?
O00U Gd01 O00T 125.1(2) . 1_556 ?
O00U Gd01 O00Y 80.7(2) . 3_678 ?
O00U Gd01 O01C 77.7(2) . 2_556 ?
O00U Gd01 O01I 72.3(2) . . ?
O00U Gd01 O01L 135.1(2) . . ?
O00U Gd01 C01M 73.0(2) . 3_678 ?
O00W Gd01 O00T 79.6(2) . 1_556 ?
O00W Gd01 O00U 72.6(2) . . ?
O00W Gd01 O00Y 120.1(2) . 3_678 ?
O00W Gd01 O01C 83.7(2) . 2_556 ?
O00W Gd01 O01D 141.7(3) . . ?
O00W Gd01 O01I 140.1(2) . . ?
O00W Gd01 O01L 71.6(3) . . ?
O00W Gd01 C01M 97.3(3) . 3_678 ?
O00Y Gd01 O00T 73.8(2) 3_678 1_556 ?
O00Y Gd01 O01I 71.6(2) 3_678 . ?
O00Y Gd01 O01L 141.8(2) 3_678 . ?
O00Y Gd01 C01M 22.9(2) 3_678 3_678 ?
O01C Gd01 O00T 144.8(2) 2_556 1_556 ?
O01C Gd01 O00Y 140.8(2) 2_556 3_678 ?
O01C Gd01 O01I 70.9(2) 2_556 . ?
O01C Gd01 O01L 72.1(3) 2_556 . ?
O01C Gd01 C01M 148.9(2) 2_556 3_678 ?
O01D Gd01 O00T 79.7(2) . 1_556 ?
O01D Gd01 O00U 144.7(2) . . ?
O01D Gd01 O00Y 83.9(2) . 3_678 ?
O01D Gd01 O01C 95.3(2) . 2_556 ?
O01D Gd01 O01I 72.7(3) . . ?
O01D Gd01 O01L 71.7(3) . . ?
O01D Gd01 C01M 102.4(2) . 3_678 ?
O01I Gd01 O01L 124.9(3) . . ?
O01I Gd01 C01M 90.1(3) . 3_678 ?
O01L Gd01 C01M 137.7(3) . 3_678 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N9 C1 H1A 109.5 . . ?
N9 C1 H1B 109.5 . . ?
N9 C1 H1C 109.5 . . ?
C033 N1 C03H 118.1(11) . . ?
C033 N1 C03O 124.1(11) . . ?
C03O N1 C03H 117.8(10) . . ?
O3 Gd02 O010 80.5(2) 3_665 3_666 ?
O3 Gd02 O011 124.1(2) 3_665 3_666 ?
O3 Gd02 O013 77.8(2) 3_665 2_545 ?
O3 Gd02 O01G 73.3(2) 3_665 . ?
O3 Gd02 O01J 133.5(2) 3_665 . ?
O00Z Gd02 O3 71.1(2) 1_543 3_665 ?
O00Z Gd02 O010 118.5(2) 1_543 3_666 ?
O00Z Gd02 O011 79.3(2) 1_543 3_666 ?
O00Z Gd02 O013 84.8(2) 1_543 2_545 ?
O00Z Gd02 O01G 140.4(2) 1_543 . ?
O00Z Gd02 O01J 71.6(2) 1_543 . ?
O010 Gd02 O011 73.5(2) 3_666 3_666 ?
O010 Gd02 O013 140.4(2) 3_666 2_545 ?
O010 Gd02 O01G 71.2(2) 3_666 . ?
O010 Gd02 O01J 142.8(2) 3_666 . ?
O011 Gd02 O01G 136.8(2) 3_666 . ?
O011 Gd02 O01J 73.8(2) 3_666 . ?
O013 Gd02 O011 145.5(2) 2_545 3_666 ?
O013 Gd02 O01G 71.1(2) 2_545 . ?
O013 Gd02 O01J 72.2(3) 2_545 . ?
O018 Gd02 O3 146.3(2) . 3_665 ?
O018 Gd02 O00Z 142.1(3) . 1_543 ?
O018 Gd02 O010 84.0(2) . 3_666 ?
O018 Gd02 O011 78.8(2) . 3_666 ?
O018 Gd02 O013 96.3(2) . 2_545 ?
O018 Gd02 O01G 73.4(3) . . ?
O018 Gd02 O01J 72.7(3) . . ?
O01G Gd02 O01J 125.9(3) . . ?
C6 O2 Gd04 154.4(9) . . ?
O1 C2 H2 122.1 . . ?
N9 C2 O1 115.7(15) . . ?
N9 C2 H2 122.1 . . ?
C8 N2 C7 116.0(11) . . ?
C03I N2 C7 121.3(12) . . ?
C03I N2 C8 120.7(13) . . ?
O4 Gd03 O00X 78.0(2) . 3_666 ?
O4 Gd03 O014 80.9(2) . 2_546 ?
O4 Gd03 O015 124.4(3) . 3_666 ?
O4 Gd03 O017 78.2(3) . . ?
O4 Gd03 O01Q 79.1(3) . . ?
O014 Gd03 O00X 147.1(2) 2_546 3_666 ?
O014 Gd03 O015 139.1(2) 2_546 3_666 ?
O015 Gd03 O00X 73.8(2) 3_666 3_666 ?
O016 Gd03 O4 158.9(3) . . ?
O016 Gd03 O00X 97.8(2) . 3_666 ?
O016 Gd03 O014 92.9(2) . 2_546 ?
O016 Gd03 O015 72.8(3) . 3_666 ?
O016 Gd03 O017 119.9(3) . . ?
O016 Gd03 O01Q 79.9(3) . . ?
O017 Gd03 O00X 124.1(2) . 3_666 ?
O017 Gd03 O014 75.0(3) . 2_546 ?
O017 Gd03 O015 79.5(2) . 3_666 ?
O017 Gd03 O01Q 147.2(3) . . ?
O01Q Gd03 O00X 73.1(3) . 3_666 ?
O01Q Gd03 O014 78.3(3) . 2_546 ?
O01Q Gd03 O015 133.2(3) . 3_666 ?
C11 O3 Gd02 137.5(6) . 3_665 ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N7 C3 H3A 109.5 . . ?
N7 C3 H3B 109.5 . . ?
N7 C3 H3C 109.5 . . ?
C5 N3 C4 115.1(12) . . ?
C6 N3 C4 120.9(12) . . ?
C6 N3 C5 123.5(12) . . ?
O2 Gd04 O012 73.3(3) . 3_666 ?
O2 Gd04 O01E 134.1(3) . 3_666 ?
O2 Gd04 O01F 77.6(3) . 2 ?
O5 Gd04 O2 146.6(3) . . ?
O5 Gd04 O012 125.3(2) . 3_666 ?
O5 Gd04 O01E 79.2(3) . 3_666 ?
O5 Gd04 O01F 74.8(3) . 2 ?
O012 Gd04 O01E 73.4(2) 3_666 3_666 ?
O01A Gd04 O2 79.4(4) . . ?
O01A Gd04 O5 78.3(3) . . ?
O01A Gd04 O012 78.4(2) . 3_666 ?
O01A Gd04 O01E 122.9(3) . 3_666 ?
O01A Gd04 O01F 81.7(2) . 2 ?
O01B Gd04 O2 80.2(3) . . ?
O01B Gd04 O5 118.8(3) . . ?
O01B Gd04 O012 97.9(2) . 3_666 ?
O01B Gd04 O01A 159.5(3) . . ?
O01B Gd04 O01E 74.0(3) . 3_666 ?
O01B Gd04 O01F 91.8(2) . 2 ?
O01F Gd04 O012 147.2(3) 2 3_666 ?
O01F Gd04 O01E 139.3(3) 2 3_666 ?
C021 O4 Gd03 165.9(8) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C031 N4 C10 121.4(12) . . ?
C031 N4 C03M 119.0(11) . . ?
C03M N4 C10 119.6(11) . . ?
C020 S005 C02C 93.7(5) . . ?
C01W O5 Gd04 137.6(7) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C03F N5 C03J 122.7(13) . . ?
C03F N5 C03K 121.2(13) . . ?
C03J N5 C03K 116.0(12) . . ?
C028 S006 C02G 94.1(5) . . ?
O2 C6 N3 127.2(12) . . ?
O2 C6 H6 116.4 . . ?
N3 C6 H6 116.4 . . ?
C9 N6 C03E 120.0(12) . . ?
C03D N6 C9 120.9(13) . . ?
C03D N6 C03E 119.0(12) . . ?
C01Y S007 C02N 93.7(5) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 N7 C03P 111.9(12) . . ?
C12 N7 C3 127.9(14) . . ?
C12 N7 C03P 120.1(12) . . ?
C022 S008 C02B 94.7(5) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01X S009 C025 94.5(5) . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 N9 C03N 113.9(13) . . ?
C2 N9 C1 126.4(14) . . ?
C2 N9 C03N 119.4(14) . . ?
C026 S00A C02S 95.1(5) . . ?
C024 S00B C02R 94.3(5) . . ?
C023 S00C C029 95.2(5) . . ?
C02H S00D C02Z 94.2(5) . . ?
C02I S00E C025 94.5(5) . . ?
C02U S00F C02N 94.5(5) . . ?
C02Q S00G C02G 94.3(5) . . ?
C02E S00H C02R 95.3(5) . . ?
C02M S00I C02F 93.8(5) . . ?
C02J S00J C02K 94.3(5) . . ?
C02P S00K C02B 94.0(5) . . ?
C027 S00L C02K 95.9(5) . . ?
C02A S00M C02Y 95.2(5) . . ?
C034 S00N C02C 93.9(5) . . ?
C02O S00O C029 95.6(5) . . ?
C02V S00P C02S 94.7(5) . . ?
C037 S00Q C02Y 95.0(5) . . ?
C032 S00R C02Z 95.0(5) . . ?
C030 S00S C02M 93.9(5) . . ?
C11 O00T Gd01 134.0(6) . 1_554 ?
C01R O00U Gd01 135.4(7) . . ?
C01K O00W Gd01 173.7(7) . . ?
C01W O00X Gd03 140.2(6) . 3_666 ?
C01M O00Y Gd01 107.9(6) . 3_678 ?
C01M O00Z Gd02 172.7(7) . 1_567 ?
C01K O010 Gd02 110.3(6) . 3_666 ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01R O011 Gd02 134.6(6) . 3_666 ?
O3 C11 O00T 126.5(9) . . ?
O3 C11 C023 116.8(9) . . ?
O00T C11 C023 116.7(8) . . ?
C01Z O012 Gd04 139.2(6) . 3_666 ?
N7 C12 H12 121.7 . . ?
N7 C12 O039 116.6(14) . . ?
O039 C12 H12 121.7 . . ?
C01P O013 Gd02 129.8(6) . 2 ?
C01S O014 Gd03 123.8(6) . 2_556 ?
C01U O015 Gd03 116.9(6) . 3_666 ?
C01V O016 Gd03 155.2(8) . . ?
C01Z O017 Gd03 138.6(7) . . ?
C01O O018 Gd02 164.5(8) . . ?
C01U O01A Gd04 168.4(8) . . ?
C01P O01B Gd04 157.6(8) . . ?
C01V O01C Gd01 131.2(6) . 2_546 ?
C01S O01D Gd01 162.9(8) . . ?
C021 O01E Gd04 117.1(6) . 3_666 ?
C01O O01F Gd04 127.4(7) . 2_545 ?
Gd02 O01G H01A 109.7 . . ?
Gd02 O01G H01B 110.2 . . ?
H01A O01G H01B 103.8 . . ?
Gd01 O01I H01C 110.1 . . ?
Gd01 O01I H01D 110.5 . . ?
H01C O01I H01D 103.5 . . ?
C031 O01J Gd02 132.1(8) . . ?
O00W C01K C026 117.9(9) . . ?
O010 C01K O00W 124.6(9) . . ?
O010 C01K C026 117.5(9) . . ?
C033 O01L Gd01 132.4(8) . . ?
O00Y C01M Gd01 49.1(4) . 3_678 ?
O00Y C01M C022 116.8(8) . . ?
O00Z C01M Gd01 76.3(5) . 3_678 ?
O00Z C01M O00Y 125.1(9) . . ?
O00Z C01M C022 118.0(9) . . ?
C022 C01M Gd01 163.5(6) . 3_678 ?
O018 C01O O01F 122.8(10) . . ?
O018 C01O C01X 118.7(9) . . ?
O01F C01O C01X 118.3(9) . . ?
O013 C01P O01B 125.0(9) . . ?
O013 C01P C020 117.1(8) . . ?
O01B C01P C020 117.9(9) . . ?
C03I O01Q Gd03 154.4(10) . . ?
O00U C01R O011 128.2(9) . . ?
O00U C01R C024 115.8(9) . . ?
O011 C01R C024 116.0(9) . . ?
O014 C01S C028 118.3(9) . . ?
O01D C01S O014 123.8(9) . . ?
O01D C01S C028 117.8(9) . . ?
O015 C01U C027 118.3(9) . . ?
O01A C01U O015 125.4(10) . . ?
O01A C01U C027 116.2(10) . . ?
O016 C01V C01Y 117.0(9) . . ?
O01C C01V O016 125.1(9) . . ?
O01C C01V C01Y 117.9(9) . . ?
O5 C01W C02F 117.1(9) . . ?
O00X C01W O5 125.9(9) . . ?
O00X C01W C02F 117.0(9) . . ?
C01O C01X S009 119.2(8) . . ?
C02I C01X S009 117.1(8) . . ?
C02I C01X C01O 123.7(9) . . ?
C01V C01Y S007 117.8(7) . . ?
C02U C01Y S007 116.1(8) . . ?
C02U C01Y C01V 126.0(9) . . ?
O012 C01Z C02H 116.3(9) . . ?
O017 C01Z O012 126.2(9) . . ?
O017 C01Z C02H 117.5(9) . . ?
C01P C020 S005 118.6(7) . . ?
C034 C020 S005 116.9(8) . . ?
C034 C020 C01P 124.4(9) . . ?
O4 C021 O01E 125.7(10) . . ?
O4 C021 C02A 116.6(10) . . ?
O01E C021 C02A 117.7(9) . . ?
C01M C022 S008 116.0(7) . . ?
C02P C022 S008 116.7(8) . . ?
C02P C022 C01M 127.2(9) . . ?
C11 C023 S00C 119.9(8) . . ?
C02O C023 S00C 116.3(8) . . ?
C02O C023 C11 123.8(9) . . ?
C01R C024 S00B 118.6(8) . . ?
C02E C024 S00B 116.8(8) . . ?
C02E C024 C01R 124.5(9) . . ?
S009 C025 S00E 114.2(6) . . ?
C02Z C025 S009 124.4(9) . . ?
C02Z C025 S00E 121.4(8) . . ?
C01K C026 S00A 115.0(8) . . ?
C02V C026 S00A 116.9(8) . . ?
C02V C026 C01K 128.0(10) . . ?
C01U C027 S00L 117.4(8) . . ?
C02J C027 S00L 115.6(8) . . ?
C02J C027 C01U 127.0(9) . . ?
C01S C028 S006 119.3(8) . . ?
C02Q C028 S006 116.8(8) . . ?
C02Q C028 C01S 123.8(9) . . ?
S00O C029 S00C 113.1(5) . . ?
C02K C029 S00C 124.0(9) . . ?
C02K C029 S00O 122.9(9) . . ?
C021 C02A S00M 117.6(8) . . ?
C037 C02A S00M 116.4(8) . . ?
C037 C02A C021 125.9(10) . . ?
S00K C02B S008 114.2(5) . . ?
C02G C02B S008 121.4(8) . . ?
C02G C02B S00K 124.4(8) . . ?
S00N C02C S005 114.3(5) . . ?
C02S C02C S005 125.5(9) . . ?
C02S C02C S00N 120.1(8) . . ?
S00H C02E H02E 120.4 . . ?
C024 C02E S00H 119.3(8) . . ?
C024 C02E H02E 120.4 . . ?
C01W C02F S00I 116.7(8) . . ?
C030 C02F S00I 116.5(8) . . ?
C030 C02F C01W 126.8(10) . . ?
S006 C02G S00G 114.4(5) . . ?
C02B C02G S006 125.0(8) . . ?
C02B C02G S00G 120.6(8) . . ?
C01Z C02H S00D 118.2(8) . . ?
C032 C02H S00D 117.5(8) . . ?
C032 C02H C01Z 124.4(10) . . ?
S00E C02I H02I 120.9 . . ?
C01X C02I S00E 118.1(8) . . ?
C01X C02I H02I 120.9 . . ?
S00J C02J H02J 119.9 . . ?
C027 C02J S00J 120.3(8) . . ?
C027 C02J H02J 119.9 . . ?
S00L C02K S00J 112.8(5) . . ?
C029 C02K S00J 124.0(9) . . ?
C029 C02K S00L 123.1(9) . . ?
S00I C02M S00S 114.4(6) . . ?
C02N C02M S00I 121.4(8) . . ?
C02N C02M S00S 124.2(8) . . ?
S00F C02N S007 114.7(5) . . ?
C02M C02N S007 124.3(8) . . ?
C02M C02N S00F 120.8(8) . . ?
S00O C02O H02O 120.2 . . ?
C023 C02O S00O 119.5(8) . . ?
C023 C02O H02O 120.2 . . ?
S00K C02P H02P 120.3 . . ?
C022 C02P S00K 119.4(8) . . ?
C022 C02P H02P 120.3 . . ?
S00G C02Q H02Q 121.0 . . ?
C028 C02Q S00G 118.1(8) . . ?
C028 C02Q H02Q 121.0 . . ?
S00H C02R S00B 113.9(5) . . ?
C02R C02R S00B 122.1(12) 3_677 . ?
C02R C02R S00H 124.0(12) 3_677 . ?
S00P C02S S00A 113.6(6) . . ?
C02C C02S S00A 120.3(9) . . ?
C02C C02S S00P 126.0(9) . . ?
S00F C02U H02U 120.6 . . ?
C01Y C02U S00F 118.8(8) . . ?
C01Y C02U H02U 120.6 . . ?
S00P C02V H02V 120.8 . . ?
C026 C02V S00P 118.5(8) . . ?
C026 C02V H02V 120.8 . . ?
S00Q C02Y S00M 113.1(6) . . ?
C02Y C02Y S00M 123.3(12) 3_665 . ?
C02Y C02Y S00Q 123.5(12) 3_665 . ?
S00D C02Z S00R 113.7(6) . . ?
C025 C02Z S00D 122.8(9) . . ?
C025 C02Z S00R 123.5(9) . . ?
S00S C030 H030 120.2 . . ?
C02F C030 S00S 119.6(9) . . ?
C02F C030 H030 120.2 . . ?
N4 C031 H031 115.7 . . ?
O01J C031 N4 128.5(12) . . ?
O01J C031 H031 115.7 . . ?
S00R C032 H032 120.7 . . ?
C02H C032 S00R 118.6(9) . . ?
C02H C032 H032 120.7 . . ?
N1 C033 H033 115.1 . . ?
O01L C033 N1 129.9(12) . . ?
O01L C033 H033 115.1 . . ?
S00N C034 H034 120.7 . . ?
C020 C034 S00N 118.6(8) . . ?
C020 C034 H034 120.7 . . ?
S00Q C037 H037 120.2 . . ?
C02A C037 S00Q 119.6(9) . . ?
C02A C037 H037 120.2 . . ?
N6 C03D H03X 120.5 . . ?
O038 C03D N6 119.0(14) . . ?
O038 C03D H03X 120.5 . . ?
N6 C03E H03Y 109.5 . . ?
N6 C03E H 109.5 . . ?
N6 C03E HA 109.5 . . ?
H03Y C03E H 109.5 . . ?
H03Y C03E HA 109.5 . . ?
H C03E HA 109.5 . . ?
N5 C03F O03B 115.7(13) . . ?
N5 C03F H03Q 122.2 . . ?
O03B C03F H03Q 122.2 . . ?
N1 C03H H03A 109.5 . . ?
N1 C03H H03B 109.5 . . ?
N1 C03H H03C 109.5 . . ?
H03A C03H H03B 109.5 . . ?
H03A C03H H03C 109.5 . . ?
H03B C03H H03C 109.5 . . ?
N2 C03I H03I 115.3 . . ?
O01Q C03I N2 129.4(13) . . ?
O01Q C03I H03I 115.3 . . ?
N5 C03J H03R 109.5 . . ?
N5 C03J H03S 109.5 . . ?
N5 C03J H03T 109.5 . . ?
H03R C03J H03S 109.5 . . ?
H03R C03J H03T 109.5 . . ?
H03S C03J H03T 109.5 . . ?
N5 C03K H03U 109.5 . . ?
N5 C03K H03V 109.5 . . ?
N5 C03K H03W 109.5 . . ?
H03U C03K H03V 109.5 . . ?
H03U C03K H03W 109.5 . . ?
H03V C03K H03W 109.5 . . ?
N4 C03M H03D 109.5 . . ?
N4 C03M H03E 109.5 . . ?
N4 C03M H03F 109.5 . . ?
H03D C03M H03E 109.5 . . ?
H03D C03M H03F 109.5 . . ?
H03E C03M H03F 109.5 . . ?
N9 C03N H03K 109.5 . . ?
N9 C03N H03L 109.5 . . ?
N9 C03N H03M 109.5 . . ?
H03K C03N H03L 109.5 . . ?
H03K C03N H03M 109.5 . . ?
H03L C03N H03M 109.5 . . ?
N1 C03O H03G 109.5 . . ?
N1 C03O H03H 109.5 . . ?
N1 C03O H03J 109.5 . . ?
H03G C03O H03H 109.5 . . ?
H03G C03O H03J 109.5 . . ?
H03H C03O H03J 109.5 . . ?
N7 C03P H03N 109.5 . . ?
N7 C03P H03O 109.5 . . ?
N7 C03P H03P 109.5 . . ?
H03N C03P H03O 109.5 . . ?
H03N C03P H03P 109.5 . . ?
H03O C03P H03P 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
Gd01 O00T C11 O3 -10.3(16) 1_554 . . . ?
Gd01 O00T C11 C023 169.7(6) 1_554 . . . ?
Gd01 O00U C01R O011 -54.1(16) . . . . ?
Gd01 O00U C01R C024 128.0(8) . . . . ?
Gd01 O00Y C01M O00Z -7.7(12) 3_678 . . . ?
Gd01 O00Y C01M C022 169.5(7) 3_678 . . . ?
Gd01 O01C C01V O016 3.4(17) 2_546 . . . ?
Gd01 O01C C01V C01Y -176.8(7) 2_546 . . . ?
Gd01 O01D C01S O014 118(2) . . . . ?
Gd01 O01D C01S C028 -65(3) . . . . ?
Gd01 O01L C033 N1 -170.5(10) . . . . ?
Gd01 C01M C022 S008 34(3) 3_678 . . . ?
Gd01 C01M C022 C02P -147(2) 3_678 . . . ?
O1 C2 N9 C1 179.5(14) . . . . ?
O1 C2 N9 C03N 7(2) . . . . ?
Gd02 O3 C11 O00T 55.1(15) 3_665 . . . ?
Gd02 O3 C11 C023 -124.9(9) 3_665 . . . ?
Gd02 O010 C01K O00W -6.2(13) 3_666 . . . ?
Gd02 O010 C01K C026 171.6(7) 3_666 . . . ?
Gd02 O011 C01R O00U 12.3(17) 3_666 . . . ?
Gd02 O011 C01R C024 -169.8(6) 3_666 . . . ?
Gd02 O013 C01P O01B 6.3(17) 2 . . . ?
Gd02 O013 C01P C020 -174.0(7) 2 . . . ?
Gd02 O018 C01O O01F 117(2) . . . . ?
Gd02 O018 C01O C01X -68(3) . . . . ?
Gd02 O01J C031 N4 -169.4(10) . . . . ?
Gd03 O4 C021 O01E -66(3) . . . . ?
Gd03 O4 C021 C02A 111(3) . . . . ?
Gd03 O00X C01W O5 3.5(18) 3_666 . . . ?
Gd03 O00X C01W C02F -177.2(7) 3_666 . . . ?
Gd03 O014 C01S O01D 19.4(15) 2_556 . . . ?
Gd03 O014 C01S C028 -158.3(7) 2_556 . . . ?
Gd03 O015 C01U O01A 14.6(14) 3_666 . . . ?
Gd03 O015 C01U C027 -162.2(7) 3_666 . . . ?
Gd03 O016 C01V O01C -100.3(17) . . . . ?
Gd03 O016 C01V C01Y 79.9(19) . . . . ?
Gd03 O017 C01Z O012 40.3(18) . . . . ?
Gd03 O017 C01Z C02H -140.5(8) . . . . ?
Gd03 O01Q C03I N2 -134(2) . . . . ?
O3 C11 C023 S00C 178.9(7) . . . . ?
O3 C11 C023 C02O 2.4(16) . . . . ?
C3 N7 C12 O039 2(2) . . . . ?
Gd04 O2 C6 N3 -148.6(17) . . . . ?
Gd04 O5 C01W O00X 37.9(17) . . . . ?
Gd04 O5 C01W C02F -141.4(8) . . . . ?
Gd04 O012 C01Z O017 -2.1(19) 3_666 . . . ?
Gd04 O012 C01Z C02H 178.7(7) 3_666 . . . ?
Gd04 O01A C01U O015 -64(4) . . . . ?
Gd04 O01A C01U C027 113(3) . . . . ?
Gd04 O01B C01P O013 -109.3(17) . . . . ?
Gd04 O01B C01P C020 71(2) . . . . ?
Gd04 O01E C021 O4 14.8(15) 3_666 . . . ?
Gd04 O01E C021 C02A -162.1(7) 3_666 . . . ?
Gd04 O01F C01O O018 15.7(16) 2_545 . . . ?
Gd04 O01F C01O C01X -160.0(7) 2_545 . . . ?
O4 C021 C02A S00M -176.4(8) . . . . ?
O4 C021 C02A C037 1.9(17) . . . . ?
C4 N3 C6 O2 -13(2) . . . . ?
S005 C020 C034 S00N 1.6(13) . . . . ?
S005 C02C C02S S00A 177.9(6) . . . . ?
S005 C02C C02S S00P -6.4(16) . . . . ?
O5 C01W C02F S00I -173.4(8) . . . . ?
O5 C01W C02F C030 3.9(17) . . . . ?
C5 N3 C6 O2 175.5(14) . . . . ?
S006 C028 C02Q S00G -0.7(13) . . . . ?
S007 C01Y C02U S00F 0.0(13) . . . . ?
C7 N2 C03I O01Q -18(3) . . . . ?
S008 C022 C02P S00K -2.0(12) . . . . ?
S008 C02B C02G S006 179.9(6) . . . . ?
S008 C02B C02G S00G -0.8(14) . . . . ?
C8 N2 C03I O01Q 178.1(16) . . . . ?
S009 C01X C02I S00E 1.0(13) . . . . ?
S009 C025 C02Z S00D -179.3(6) . . . . ?
S009 C025 C02Z S00R -1.2(16) . . . . ?
C9 N6 C03D O038 0(2) . . . . ?
S00A C026 C02V S00P -0.6(13) . . . . ?
S00B C024 C02E S00H -1.4(13) . . . . ?
S00C C023 C02O S00O 2.9(13) . . . . ?
S00C C029 C02K S00J 1.8(16) . . . . ?
S00C C029 C02K S00L -177.9(6) . . . . ?
S00D C02H C032 S00R -0.3(13) . . . . ?
S00E C025 C02Z S00D -0.7(15) . . . . ?
S00E C025 C02Z S00R 177.4(6) . . . . ?
S00I C02F C030 S00S 0.8(13) . . . . ?
S00I C02M C02N S007 179.2(6) . . . . ?
S00I C02M C02N S00F -5.5(14) . . . . ?
S00K C02B C02G S006 -2.5(15) . . . . ?
S00K C02B C02G S00G 176.9(6) . . . . ?
S00L C027 C02J S00J -1.3(13) . . . . ?
S00M C02A C037 S00Q -0.3(13) . . . . ?
S00N C02C C02S S00A -6.2(14) . . . . ?
S00N C02C C02S S00P 169.5(7) . . . . ?
S00O C029 C02K S00J -179.6(6) . . . . ?
S00O C029 C02K S00L 0.6(15) . . . . ?
S00S C02M C02N S007 -2.9(15) . . . . ?
S00S C02M C02N S00F 172.5(6) . . . . ?
O00T C11 C023 S00C -1.1(13) . . . . ?
O00T C11 C023 C02O -177.6(10) . . . . ?
O00U C01R C024 S00B -177.5(7) . . . . ?
O00U C01R C024 C02E 0.2(16) . . . . ?
O00W C01K C026 S00A 179.5(8) . . . . ?
O00W C01K C026 C02V -2.4(17) . . . . ?
O00X C01W C02F S00I 7.2(13) . . . . ?
O00X C01W C02F C030 -175.5(11) . . . . ?
O00Y C01M C022 S008 5.2(12) . . . . ?
O00Y C01M C022 C02P -176.3(10) . . . . ?
O00Z C01M C022 S008 -177.3(7) . . . . ?
O00Z C01M C022 C02P 1.2(16) . . . . ?
O010 C01K C026 S00A 1.5(13) . . . . ?
O010 C01K C026 C02V 179.6(11) . . . . ?
C10 N4 C031 O01J 177.4(13) . . . . ?
O011 C01R C024 S00B 4.3(13) . . . . ?
O011 C01R C024 C02E -177.9(10) . . . . ?
C11 C023 C02O S00O 179.5(8) . . . . ?
O012 C01Z C02H S00D 7.5(14) . . . . ?
O012 C01Z C02H C032 -172.8(11) . . . . ?
O013 C01P C020 S005 -13.7(14) . . . . ?
O013 C01P C020 C034 162.3(11) . . . . ?
O014 C01S C028 S006 1.9(14) . . . . ?
O014 C01S C028 C02Q 177.9(11) . . . . ?
O015 C01U C027 S00L 3.3(13) . . . . ?
O015 C01U C027 C02J -178.6(11) . . . . ?
O016 C01V C01Y S007 165.9(8) . . . . ?
O016 C01V C01Y C02U -17.7(17) . . . . ?
O017 C01Z C02H S00D -171.8(8) . . . . ?
O017 C01Z C02H C032 7.9(17) . . . . ?
O018 C01O C01X S009 -174.3(9) . . . . ?
O018 C01O C01X C02I 6.1(18) . . . . ?
O01A C01U C027 S00L -173.8(8) . . . . ?
O01A C01U C027 C02J 4.2(17) . . . . ?
O01B C01P C020 S005 166.0(8) . . . . ?
O01B C01P C020 C034 -18.0(17) . . . . ?
O01C C01V C01Y S007 -13.9(14) . . . . ?
O01C C01V C01Y C02U 162.4(11) . . . . ?
O01D C01S C028 S006 -175.9(8) . . . . ?
O01D C01S C028 C02Q 0.0(17) . . . . ?
O01E C021 C02A S00M 0.8(14) . . . . ?
O01E C021 C02A C037 179.1(11) . . . . ?
O01F C01O C01X S009 1.6(15) . . . . ?
O01F C01O C01X C02I -178.1(11) . . . . ?
C01K C026 C02V S00P -178.6(9) . . . . ?
C01M C022 C02P S00K 179.4(8) . . . . ?
C01O C01X C02I S00E -179.3(9) . . . . ?
C01P C020 C034 S00N -174.5(9) . . . . ?
C01R C024 C02E S00H -179.2(8) . . . . ?
C01S C028 C02Q S00G -176.7(8) . . . . ?
C01U C027 C02J S00J -179.5(8) . . . . ?
C01V C01Y C02U S00F -176.4(9) . . . . ?
C01W C02F C030 S00S -176.5(9) . . . . ?
C01X S009 C025 S00E -11.8(7) . . . . ?
C01X S009 C025 C02Z 166.9(11) . . . . ?
C01Y S007 C02N S00F -14.4(7) . . . . ?
C01Y S007 C02N C02M 161.2(10) . . . . ?
C01Z C02H C032 S00R -180.0(9) . . . . ?
C020 S005 C02C S00N -15.0(7) . . . . ?
C020 S005 C02C C02S 161.1(11) . . . . ?
C021 C02A C037 S00Q -178.6(9) . . . . ?
C022 S008 C02B S00K -10.0(7) . . . . ?
C022 S008 C02B C02G 167.9(9) . . . . ?
C023 S00C C029 S00O -4.8(7) . . . . ?
C023 S00C C029 C02K 173.8(10) . . . . ?
C024 S00B C02R S00H 5.9(7) . . . . ?
C024 S00B C02R C02R -174.2(13) . . . 3_677 ?
C025 S009 C01X C01O -173.1(9) . . . . ?
C025 S009 C01X C02I 6.6(10) . . . . ?
C025 S00E C02I C01X -8.1(11) . . . . ?
C026 S00A C02S S00P -10.7(7) . . . . ?
C026 S00A C02S C02C 165.5(10) . . . . ?
C027 S00L C02K S00J 9.6(7) . . . . ?
C027 S00L C02K C029 -170.6(10) . . . . ?
C028 S006 C02G S00G -15.2(7) . . . . ?
C028 S006 C02G C02B 164.2(10) . . . . ?
C029 S00C C023 C11 -175.4(8) . . . . ?
C029 S00C C023 C02O 1.3(10) . . . . ?
C029 S00O C02O C023 -5.5(10) . . . . ?
C02A S00M C02Y S00Q 7.9(7) . . . . ?
C02A S00M C02Y C02Y -169.7(14) . . . 3_665 ?
C02B S008 C022 C01M -174.0(8) . . . . ?
C02B S008 C022 C02P 7.3(9) . . . . ?
C02B S00K C02P C022 -4.4(10) . . . . ?
C02C S005 C020 C01P -175.5(9) . . . . ?
C02C S005 C020 C034 8.2(10) . . . . ?
C02C S00N C034 C020 -10.5(11) . . . . ?
C02E S00H C02R S00B -6.5(7) . . . . ?
C02E S00H C02R C02R 173.6(14) . . . 3_677 ?
C02F S00I C02M S00S -12.7(7) . . . . ?
C02F S00I C02M C02N 165.4(10) . . . . ?
C02G S006 C028 C01S -174.1(9) . . . . ?
C02G S006 C028 C02Q 9.7(10) . . . . ?
C02G S00G C02Q C028 -8.6(10) . . . . ?
C02H S00D C02Z S00R -9.7(7) . . . . ?
C02H S00D C02Z C025 168.6(10) . . . . ?
C02I S00E C025 S009 12.2(7) . . . . ?
C02I S00E C025 C02Z -166.5(10) . . . . ?
C02J S00J C02K S00L -9.9(7) . . . . ?
C02J S00J C02K C029 170.3(11) . . . . ?
C02K S00J C02J C027 7.0(10) . . . . ?
C02K S00L C027 C01U 173.1(8) . . . . ?
C02K S00L C027 C02J -5.2(9) . . . . ?
C02M S00I C02F C01W -175.1(8) . . . . ?
C02M S00I C02F C030 7.3(10) . . . . ?
C02M S00S C030 C02F -8.4(10) . . . . ?
C02N S007 C01Y C01V -174.6(9) . . . . ?
C02N S007 C01Y C02U 8.7(10) . . . . ?
C02N S00F C02U C01Y -8.8(10) . . . . ?
C02O S00O C029 S00C 6.0(7) . . . . ?
C02O S00O C029 C02K -172.7(10) . . . . ?
C02P S00K C02B S008 9.2(7) . . . . ?
C02P S00K C02B C02G -168.7(10) . . . . ?
C02Q S00G C02G S006 14.9(7) . . . . ?
C02Q S00G C02G C02B -164.5(10) . . . . ?
C02R S00B C024 C01R 175.1(8) . . . . ?
C02R S00B C024 C02E -2.8(10) . . . . ?
C02R S00H C02E C024 4.9(10) . . . . ?
C02S S00A C026 C01K -174.8(8) . . . . ?
C02S S00A C026 C02V 6.9(10) . . . . ?
C02S S00P C02V C026 -6.1(10) . . . . ?
C02U S00F C02N S007 14.5(7) . . . . ?
C02U S00F C02N C02M -161.3(10) . . . . ?
C02V S00P C02S S00A 10.5(7) . . . . ?
C02V S00P C02S C02C -165.5(11) . . . . ?
C02Y S00M C02A C021 173.7(9) . . . . ?
C02Y S00M C02A C037 -4.7(10) . . . . ?
C02Y S00Q C037 C02A 5.2(11) . . . . ?
C02Z S00D C02H C01Z -174.1(9) . . . . ?
C02Z S00D C02H C032 6.2(10) . . . . ?
C02Z S00R C032 C02H -5.8(11) . . . . ?
C030 S00S C02M S00I 13.0(7) . . . . ?
C030 S00S C02M C02N -165.0(10) . . . . ?
C032 S00R C02Z S00D 9.7(7) . . . . ?
C032 S00R C02Z C025 -168.6(11) . . . . ?
C034 S00N C02C S005 15.7(7) . . . . ?
C034 S00N C02C C02S -160.7(10) . . . . ?
C037 S00Q C02Y S00M -8.0(7) . . . . ?
C037 S00Q C02Y C02Y 169.6(14) . . . 3_665 ?
C03E N6 C03D O038 -175.6(12) . . . . ?
C03H N1 C033 O01L -7(2) . . . . ?
C03J N5 C03F O03B 3(2) . . . . ?
C03K N5 C03F O03B -179.2(12) . . . . ?
C03M N4 C031 O01J -3(2) . . . . ?
C03O N1 C033 O01L 175.8(13) . . . . ?
C03P N7 C12 O039 -173.5(12) . . . . ?

_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_1-Dy
_database_code_depnum_ccdc_archive 'CCDC 2043197'
loop_
_audit_author_name
_audit_author_address
Hujunjie
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 Dy4 N4 O30 S24, 4(C3 H7 N O)'
_chemical_formula_sum            'C72 H74 Dy4 N8 O34 S24'
_chemical_formula_weight         3014.83
_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'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6503(5)
_cell_length_b                   23.0251(6)
_cell_length_c                   26.1975(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.218(3)
_cell_angle_gamma                90
_cell_volume                     10364.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9710
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.365
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_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                17037
_reflns_number_total             24102
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.165
_refine_diff_density_min         -3.070
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         24102
_refine_ls_number_restraints     5814
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      0.994
_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)+(0.0567P)²+76.6154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1489
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C8 \\sim C7 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C15 \\sim C14 \\sim C16 \\sim C18
\\sim C17 \\sim C19 \\sim C01K \\sim C01O \\sim C01P \\sim C01Q \\sim C01S
\\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z
\\sim C020 \\sim C20 \\sim C021 \\sim C21 \\sim C022 \\sim C023 \\sim C024
\\sim C025 \\sim C026 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C
\\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02K
\\sim C02L \\sim C02M \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02T
\\sim C02U \\sim C02V \\sim C02X \\sim C02Z \\sim C031 \\sim C032 \\sim C033
\\sim C034 \\sim C035 \\sim C036 \\sim C037 \\sim C03A \\sim C03G: within 10A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 10A
Uanis(C1) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C5) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
3.a Rotating group:
 O01H(H01A,H01B), O01J(H01C,H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C19(H19), C21(H21), C02B(H02B), C02H(H02H), C02M(H02M),
 C02O(H02O), C02P(H02P), C02R(H02R), C02U(H02U), C02V(H02V), C031(H031),
 C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C03A(H03A),
 C03G(H03G)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_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
Dy01 Dy 0.39211(2) 0.09037(2) 0.75192(2) 0.02027(8) Uani 1 1 d . . . . .
C1 C 0.2496(6) 0.4071(4) -0.1021(4) 0.0515(13) Uani 1 1 d . U . . .
H1 H 0.217994 0.400881 -0.078639 0.062 Uiso 1 1 calc R U . . .
S1 S 0.26966(11) 0.29951(10) 0.44173(7) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.7605(5) -0.0081(3) 0.7541(3) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.5223(3) 0.4402(3) 0.29812(19) 0.0428(15) Uani 1 1 d . . . . .
Dy02 Dy 0.61890(2) 0.16163(2) 0.74920(2) 0.02028(8) Uani 1 1 d . . . . .
N2 N 0.3208(6) 0.3988(4) -0.0881(5) 0.077(3) Uani 1 1 d . . . . .
C2 C 0.5727(7) 0.6705(5) 0.2796(5) 0.079(2) Uani 1 1 d . U . . .
H2A H 0.533769 0.683633 0.297180 0.118 Uiso 1 1 calc R U . . .
H2B H 0.579384 0.698976 0.254167 0.118 Uiso 1 1 calc R U . . .
H2C H 0.621080 0.665070 0.304692 0.118 Uiso 1 1 calc R U . . .
O2 O 0.5216(3) 0.3069(2) 0.31772(19) 0.0341(12) Uani 1 1 d . . . . .
Dy03 Dy 0.40582(2) 0.32764(2) 0.25549(2) 0.01990(8) Uani 1 1 d . . . . .
C3 C 0.2032(6) 0.2653(5) 0.7000(4) 0.0631(19) Uani 1 1 d . U . . .
H3A H 0.153973 0.283136 0.699827 0.095 Uiso 1 1 calc R U . . .
H3B H 0.194708 0.228093 0.683154 0.095 Uiso 1 1 calc R U . . .
H3C H 0.232120 0.289617 0.681514 0.095 Uiso 1 1 calc R U . . .
N3 N 0.2463(5) 0.2580(3) 0.7531(3) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.4199(4) 0.2270(3) 0.2573(3) 0.067(2) Uani 1 1 d . . . . .
Dy04 Dy 0.60629(2) 0.42733(2) 0.24481(2) 0.01967(8) Uani 1 1 d . . . . .
N4 N 0.8374(5) 0.3506(4) 0.9118(4) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.4804(7) 0.6185(5) 0.2146(5) 0.0745(19) Uani 1 1 d . U . . .
H4A H 0.444528 0.645539 0.224065 0.112 Uiso 1 1 calc R U . . .
H4B H 0.457425 0.580479 0.210573 0.112 Uiso 1 1 calc R U . . .
H4C H 0.492120 0.630344 0.182121 0.112 Uiso 1 1 calc R U . . .
O4 O 0.4906(3) 0.3170(3) 0.2026(2) 0.0396(14) Uani 1 1 d . . . . .
S005 S 0.25390(11) 0.03674(10) 0.93748(7) 0.0370(5) Uani 1 1 d . . . . .
N5 N 0.6846(6) 0.3568(4) 0.5913(4) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.4897(3) 0.4464(2) 0.1825(2) 0.0351(12) Uani 1 1 d . . . . .
C5 C 0.5251(6) 0.1365(5) 0.2801(4) 0.0668(18) Uani 1 1 d . U . . .
H5A H 0.521957 0.125213 0.314830 0.100 Uiso 1 1 calc R U . . .
H5B H 0.544998 0.175371 0.280842 0.100 Uiso 1 1 calc R U . . .
H5C H 0.559350 0.110484 0.267564 0.100 Uiso 1 1 calc R U . . .
S006 S 0.76131(11) 0.21042(11) 0.56333(7) 0.0389(5) Uani 1 1 d . . . . .
C6 C 0.4242(7) 0.0789(5) 0.2246(5) 0.070(2) Uani 1 1 d . U . . .
H6A H 0.458128 0.065859 0.203088 0.106 Uiso 1 1 calc R U . . .
H6B H 0.371969 0.081736 0.203694 0.106 Uiso 1 1 calc R U . . .
H6C H 0.425581 0.051784 0.252591 0.106 Uiso 1 1 calc R U . . .
O6 O 0.2184(7) 0.4250(4) -0.1508(4) 0.113(4) Uani 1 1 d . . . . .
N6 N 0.4489(6) 0.1341(4) 0.2457(4) 0.074(3) Uani 1 1 d . U . . .
S008 S 0.25394(11) 0.55416(10) -0.05858(7) 0.0356(5) Uani 1 1 d . . . . .
O8 O 0.3008(10) -0.0797(6) 0.8216(6) 0.185(6) Uani 1 1 d . U . . .
N8 N 0.3280(7) -0.1066(5) 0.9077(5) 0.091(3) Uani 1 1 d . . . . .
C8 C 0.7667(7) -0.0532(5) 0.7171(4) 0.070(2) Uani 1 1 d . U . . .
H8A H 0.818077 -0.052913 0.710710 0.105 Uiso 1 1 calc R U . . .
H8B H 0.729185 -0.046427 0.684804 0.105 Uiso 1 1 calc R U . . .
H8C H 0.756824 -0.090167 0.731185 0.105 Uiso 1 1 calc R U . . .
N7 N 0.5489(6) 0.6172(4) 0.2539(4) 0.082(3) Uani 1 1 d . U . . .
O7 O 0.7084(7) 0.3267(4) 0.6756(4) 0.108(3) Uani 1 1 d . . . . .
C7 C 0.2388(7) 0.3010(5) 0.7911(4) 0.069(2) Uani 1 1 d . U . . .
H7A H 0.251126 0.338532 0.779114 0.104 Uiso 1 1 calc R U . . .
H7B H 0.273996 0.292268 0.823899 0.104 Uiso 1 1 calc R U . . .
H7C H 0.186398 0.301196 0.795631 0.104 Uiso 1 1 calc R U . . .
S009 S 0.42656(11) 0.01346(10) 1.08626(7) 0.0376(5) Uani 1 1 d . . . . .
C9 C 0.8007(6) -0.0137(5) 0.8078(4) 0.066(2) Uani 1 1 d . U . . .
H9A H 0.774395 -0.041701 0.824762 0.099 Uiso 1 1 calc R U . . .
H9B H 0.801567 0.023140 0.825011 0.099 Uiso 1 1 calc R U . . .
H9C H 0.853036 -0.026446 0.809661 0.099 Uiso 1 1 calc R U . . .
S00A S 0.54795(13) 0.04488(10) 0.57509(8) 0.0414(5) Uani 1 1 d . . . . .
S00B S 0.46511(13) 0.21041(11) -0.07263(8) 0.0431(5) Uani 1 1 d . . . . .
S00C S 0.59352(12) 0.18924(12) 0.52273(7) 0.0442(6) Uani 1 1 d . . . . .
S00D S 0.44080(12) 0.26454(10) 0.58843(8) 0.0421(5) Uani 1 1 d . . . . .
S00E S 0.42467(12) 0.55488(12) -0.02093(8) 0.0462(6) Uani 1 1 d . . . . .
S00F S 0.41758(12) 0.07202(11) 0.97636(8) 0.0456(6) Uani 1 1 d . . . . .
S00G S 0.41421(12) 0.51044(11) 0.09111(8) 0.0459(6) Uani 1 1 d . . . . .
S00H S 0.42683(13) -0.04546(11) 0.54482(8) 0.0460(6) Uani 1 1 d . . . . .
S00I S 0.59902(12) 0.24509(11) 0.41170(8) 0.0458(6) Uani 1 1 d . . . . .
S00J S 0.57195(13) 0.29895(11) 0.07643(8) 0.0466(6) Uani 1 1 d . . . . .
S00K S 0.44182(14) 0.21549(12) 0.04934(9) 0.0507(6) Uani 1 1 d . . . . .
S00L S 0.26426(12) -0.02841(12) 1.05296(9) 0.0513(6) Uani 1 1 d . . . . .
S00M S 0.44328(14) 0.45685(12) 0.42565(8) 0.0488(6) Uani 1 1 d . . . . .
S00N S 0.59210(15) 0.29617(12) -0.04339(9) 0.0548(7) Uani 1 1 d . . . . .
S00O S 0.44011(13) 0.30989(13) 0.47688(8) 0.0563(7) Uani 1 1 d . . . . .
S00P S 0.27324(12) 0.23594(13) 0.55915(9) 0.0553(7) Uani 1 1 d . . . . .
S00Q S 0.57636(15) 0.53753(13) 0.45309(9) 0.0567(7) Uani 1 1 d . . . . .
S00R S 0.24379(13) 0.49703(14) 0.05720(9) 0.0573(7) Uani 1 1 d . . . . .
S00S S 0.76692(13) 0.27046(15) 0.44938(10) 0.0652(9) Uani 1 1 d . . . . .
O00T O 0.4401(3) 0.1584(2) 0.70406(19) 0.0328(12) Uani 1 1 d . . . . .
O00U O 0.5420(3) 0.2106(2) -0.20222(18) 0.0287(11) Uani 1 1 d . . . . .
O00V O 0.4679(3) 0.0411(2) 0.70323(19) 0.0322(12) Uani 1 1 d . . . . .
O00W O 0.5209(3) -0.0397(2) 1.17933(18) 0.0301(11) Uani 1 1 d . . . . .
O00X O 0.3093(3) 0.5508(3) -0.19514(19) 0.0361(13) Uani 1 1 d . . . . .
O00Y O 0.5312(3) 0.2113(2) 0.68054(19) 0.0315(12) Uani 1 1 d . . . . .
O00Z O 0.3832(3) 0.4111(2) 0.2057(2) 0.0360(13) Uani 1 1 d . . . . .
O010 O 0.4440(3) 0.1616(2) -0.17938(19) 0.0292(11) Uani 1 1 d . . . . .
C10 C 0.8875(7) 0.3453(5) 0.8781(5) 0.075(2) Uani 1 1 d . U . . .
H10A H 0.908599 0.382758 0.873038 0.112 Uiso 1 1 calc R U . . .
H10B H 0.859330 0.330417 0.844945 0.112 Uiso 1 1 calc R U . . .
H10C H 0.929055 0.319225 0.893006 0.112 Uiso 1 1 calc R U . . .
O011 O 0.5669(3) 0.0904(2) 0.68179(19) 0.0305(11) Uani 1 1 d . . . . .
C11 C 0.4172(5) 0.4386(4) 0.1762(3) 0.0365(10) Uani 1 1 d . U . . .
O012 O 0.6270(3) 0.3448(2) 0.2956(2) 0.0379(13) Uani 1 1 d . . . . .
C12 C 0.8691(7) 0.3643(5) 0.9664(5) 0.070(3) Uani 1 1 d . U . . .
H12A H 0.909326 0.337002 0.980942 0.105 Uiso 1 1 calc R U . . .
H12B H 0.828546 0.362261 0.985254 0.105 Uiso 1 1 calc R U . . .
H12C H 0.890471 0.402840 0.969118 0.105 Uiso 1 1 calc R U . . .
O013 O 0.3206(3) 0.3051(3) 0.30370(19) 0.0380(13) Uani 1 1 d . . . . .
C13 C 0.3696(7) -0.1185(5) 0.9603(5) 0.076(2) Uani 1 1 d . U . . .
H13A H 0.337802 -0.108371 0.984227 0.114 Uiso 1 1 calc R U . . .
H13B H 0.416666 -0.096117 0.968281 0.114 Uiso 1 1 calc R U . . .
H13C H 0.382135 -0.159131 0.963760 0.114 Uiso 1 1 calc R U . . .
O015 O 0.5935(3) 0.3539(2) 0.1797(2) 0.0339(12) Uani 1 1 d . . . . .
C15 C 0.7613(6) 0.3419(4) 0.8946(4) 0.0517(14) Uani 1 1 d . U . . .
H15 H 0.729429 0.346299 0.918108 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3779(7) 0.4033(5) -0.1140(5) 0.071(2) Uani 1 1 d . U . . .
H14A H 0.403161 0.366373 -0.114008 0.107 Uiso 1 1 calc R U . . .
H14B H 0.415143 0.431669 -0.097140 0.107 Uiso 1 1 calc R U . . .
H14C H 0.356254 0.415092 -0.149534 0.107 Uiso 1 1 calc R U . . .
O016 O 0.4311(3) -0.0941(2) 1.20264(19) 0.0329(12) Uani 1 1 d . . . . .
C16 C 0.3582(7) 0.3833(5) -0.0322(4) 0.069(2) Uani 1 1 d . U . . .
H16A H 0.320201 0.385874 -0.011277 0.104 Uiso 1 1 calc R U . . .
H16B H 0.400031 0.409834 -0.018876 0.104 Uiso 1 1 calc R U . . .
H16C H 0.378175 0.344452 -0.030800 0.104 Uiso 1 1 calc R U . . .
O018 O 0.4212(3) 0.4011(2) 0.3216(2) 0.0384(13) Uani 1 1 d . . . . .
C18 C 0.6364(6) 0.3710(5) 0.5416(4) 0.0643(17) Uani 1 1 d . U . . .
H18A H 0.629369 0.412365 0.539062 0.096 Uiso 1 1 calc R U . . .
H18B H 0.586772 0.352461 0.537818 0.096 Uiso 1 1 calc R U . . .
H18C H 0.660666 0.357894 0.514429 0.096 Uiso 1 1 calc R U . . .
C17 C 0.7662(6) 0.3644(5) 0.5955(4) 0.0622(18) Uani 1 1 d . U . . .
H17A H 0.778020 0.356848 0.562105 0.093 Uiso 1 1 calc R U . . .
H17B H 0.794720 0.337882 0.621096 0.093 Uiso 1 1 calc R U . . .
H17C H 0.780706 0.403538 0.606036 0.093 Uiso 1 1 calc R U . . .
O019 O 0.7037(3) 0.1713(3) 0.6953(2) 0.0411(14) Uani 1 1 d . . . . .
C19 C 0.6596(6) 0.3381(4) 0.6303(4) 0.0486(11) Uani 1 1 d . U . . .
H19 H 0.606473 0.332329 0.626886 0.058 Uiso 1 1 calc R U . . .
O01B O 0.2103(3) 0.3206(2) 0.3290(2) 0.0324(12) Uani 1 1 d . . . . .
O01C O 0.1997(3) 0.5740(2) -0.17135(19) 0.0328(12) Uani 1 1 d . . . . .
O01D O 0.1973(3) 0.0446(2) 0.8215(2) 0.0354(13) Uani 1 1 d . . . . .
O01E O 0.3052(3) 0.0790(3) 0.8041(2) 0.0420(15) Uani 1 1 d . . . . .
O01F O 0.8154(3) 0.1997(3) 0.67902(19) 0.0351(13) Uani 1 1 d . . . . .
O01H O 0.6553(3) 0.2655(2) 0.7524(2) 0.0428(14) Uani 1 1 d . . . . .
H01A H 0.674923 0.273515 0.726451 0.064 Uiso 1 1 d R U . . .
H01B H 0.692053 0.271689 0.779211 0.064 Uiso 1 1 d R U . . .
O01I O 0.7087(3) 0.0780(3) 0.7664(3) 0.0465(15) Uani 1 1 d . . . . .
O01J O 0.3543(4) -0.0137(3) 0.7474(2) 0.0489(15) Uani 1 1 d . . . . .
H01C H 0.314494 -0.018833 0.761119 0.073 Uiso 1 1 d R U . . .
H01D H 0.337407 -0.024097 0.715056 0.073 Uiso 1 1 d R U . . .
C01K C 0.4631(5) 0.1935(4) 0.6748(3) 0.0353(10) Uani 1 1 d . U . . .
O01L O 0.3007(4) 0.1737(2) 0.7363(3) 0.0497(16) Uani 1 1 d . . . . .
O01M O 0.5928(4) 0.5284(3) 0.2407(3) 0.068(2) Uani 1 1 d . . . . .
C01O C 0.7439(5) 0.1889(4) 0.6652(3) 0.0350(10) Uani 1 1 d . U . . .
C01P C 0.5004(4) 0.1972(3) -0.1714(3) 0.0296(12) Uani 1 1 d . U . . .
C01Q C 0.2666(4) 0.0595(4) 0.8346(3) 0.0329(11) Uani 1 1 d . U . . .
C01S C 0.2818(5) 0.3110(4) 0.3382(3) 0.0347(9) Uani 1 1 d . U . . .
C01T C 0.4530(4) -0.0590(3) 1.1728(3) 0.0302(13) Uani 1 1 d . U . . .
C01U C 0.5355(5) 0.3217(4) 0.1721(3) 0.0363(10) Uani 1 1 d . U . . .
C01V C 0.5107(5) 0.0553(4) 0.6733(3) 0.0362(10) Uani 1 1 d . U . . .
C01W C 0.2697(4) 0.5610(4) -0.1618(3) 0.0321(12) Uani 1 1 d . U . . .
C01X C 0.5932(5) 0.3169(4) 0.3253(3) 0.0365(10) Uani 1 1 d . U . . .
C01Y C 0.4793(5) 0.4344(4) 0.3287(3) 0.0371(10) Uani 1 1 d . U . . .
C01Z C 0.3239(5) 0.3064(4) 0.3937(3) 0.0357(9) Uani 1 1 d . U . . .
C020 C 0.3951(4) -0.0388(3) 1.1252(3) 0.0319(13) Uani 1 1 d . U . . .
C20 C 0.2421(7) -0.1117(5) 0.8981(5) 0.076(2) Uani 1 1 d . U . . .
H20A H 0.226242 -0.149305 0.883801 0.114 Uiso 1 1 calc R U . . .
H20B H 0.218287 -0.082242 0.873656 0.114 Uiso 1 1 calc R U . . .
H20C H 0.226252 -0.106705 0.930483 0.114 Uiso 1 1 calc R U . . .
C021 C 0.7057(5) 0.1930(4) 0.6087(3) 0.0356(10) Uani 1 1 d . U . . .
C21 C 0.3559(6) -0.0895(5) 0.8724(4) 0.0550(13) Uani 1 1 d . U . . .
H21 H 0.409013 -0.082874 0.876936 0.066 Uiso 1 1 calc R U . . .
C022 C 0.4995(5) 0.4681(4) 0.3785(3) 0.0373(10) Uani 1 1 d . U . . .
C023 C 0.3105(4) 0.5559(4) -0.1057(3) 0.0332(11) Uani 1 1 d . U . . .
C024 C 0.5154(5) 0.2878(4) 0.1228(3) 0.0355(10) Uani 1 1 d . U . . .
C025 C 0.4942(5) 0.0252(4) 0.6215(3) 0.0356(10) Uani 1 1 d . U . . .
C026 C 0.4051(5) 0.2157(4) 0.6281(3) 0.0370(9) Uani 1 1 d . U . . .
C028 C 0.5185(4) 0.2277(4) -0.1196(3) 0.0336(11) Uani 1 1 d . U . . .
C029 C 0.5214(5) 0.2551(4) -0.0222(3) 0.0367(11) Uani 1 1 d . U . . .
C02A C 0.3677(5) 0.4653(4) 0.1282(3) 0.0367(10) Uani 1 1 d . U . . .
C02B C 0.3879(5) 0.5558(4) -0.0877(3) 0.0374(12) Uani 1 1 d . U . . .
H02B H 0.420967 0.556233 -0.110672 0.045 Uiso 1 1 calc R U . . .
C02C C 0.3063(4) 0.0573(4) 0.8909(3) 0.0339(11) Uani 1 1 d . U . . .
C02E C 0.6425(5) 0.2921(4) 0.3740(3) 0.0372(10) Uani 1 1 d . U . . .
C02F C 0.3407(5) 0.0110(4) 1.0365(3) 0.0351(13) Uani 1 1 d . U . . .
C02G C 0.3368(5) 0.0361(4) 0.9903(3) 0.0354(13) Uani 1 1 d . U . . .
C02H C 0.4391(5) -0.0151(4) 0.6063(3) 0.0390(11) Uani 1 1 d . U . . .
H02H H 0.407764 -0.026512 0.628645 0.047 Uiso 1 1 calc R U . . .
C02I C 0.6800(5) 0.2163(4) 0.5097(3) 0.0381(10) Uani 1 1 d . U . . .
C02J C 0.3304(5) 0.5204(4) 0.0406(3) 0.0384(11) Uani 1 1 d . U . . .
C02K C 0.5126(5) 0.2557(4) 0.0266(3) 0.0376(11) Uani 1 1 d . U . . .
C02L C 0.3524(5) 0.2903(4) 0.4932(3) 0.0372(10) Uani 1 1 d . U . . .
C02M C 0.7194(5) 0.0381(4) 0.7387(4) 0.0446(11) Uani 1 1 d . U . . .
H02M H 0.696083 0.040779 0.703154 0.054 Uiso 1 1 calc R U . . .
C02O C 0.6299(5) 0.1840(4) 0.5894(3) 0.0384(10) Uani 1 1 d . U . . .
H02O H 0.597230 0.175041 0.611574 0.046 Uiso 1 1 calc R U . . .
C02P C 0.4573(5) 0.2502(4) 0.1097(3) 0.0381(10) Uani 1 1 d . U . . .
H02P H 0.425181 0.242570 0.132548 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.3342(5) 0.5413(4) -0.0062(3) 0.0372(11) Uani 1 1 d . U . . .
C02R C 0.3802(5) 0.0735(4) 0.9092(3) 0.0373(11) Uani 1 1 d . U . . .
H02R H 0.410755 0.085233 0.886510 0.045 Uiso 1 1 calc R U . . .
C02T C 0.4942(5) -0.0002(4) 0.5247(3) 0.0387(10) Uani 1 1 d . U . . .
C02U C 0.3221(5) -0.0568(4) 1.1101(3) 0.0374(14) Uani 1 1 d . U . . .
H02U H 0.302326 -0.084197 1.129700 0.045 Uiso 1 1 calc R U . . .
C02V C 0.5763(5) 0.2654(4) -0.1047(3) 0.0367(12) Uani 1 1 d . U . . .
H02V H 0.607962 0.275039 -0.127355 0.044 Uiso 1 1 calc R U . . .
C02X C 0.3536(5) 0.2678(4) 0.5400(3) 0.0377(10) Uani 1 1 d . U . . .
C02Z C 0.6822(5) 0.2402(4) 0.4637(3) 0.0392(10) Uani 1 1 d . U . . .
O030 O 0.7306(6) 0.3280(4) 0.8482(4) 0.102(3) Uani 1 1 d . . . . .
C031 C 0.3297(5) 0.2032(4) 0.6149(3) 0.0394(10) Uani 1 1 d . U . . .
H031 H 0.307729 0.177671 0.634879 0.047 Uiso 1 1 calc R U . . .
C032 C 0.5043(5) 0.4993(4) 0.4750(3) 0.0383(10) Uani 1 1 d . U . . .
C033 C 0.4002(5) 0.3105(4) 0.4102(3) 0.0408(10) Uani 1 1 d . U . . .
H033 H 0.431853 0.313670 0.386418 0.049 Uiso 1 1 calc R U . . .
C034 C 0.5590(5) 0.5037(4) 0.3923(3) 0.0407(10) Uani 1 1 d . U . . .
H034 H 0.591581 0.510668 0.369634 0.049 Uiso 1 1 calc R U . . .
C035 C 0.7182(5) 0.3030(4) 0.3916(3) 0.0405(10) Uani 1 1 d . U . . .
H035 H 0.744186 0.327642 0.373187 0.049 Uiso 1 1 calc R U . . .
C036 C 0.2914(5) 0.4590(4) 0.1122(3) 0.0403(10) Uani 1 1 d . U . . .
H036 H 0.264096 0.434728 0.129945 0.048 Uiso 1 1 calc R U . . .
C037 C 0.2891(5) 0.2119(4) 0.7652(4) 0.0447(11) Uani 1 1 d . U . . .
H037 H 0.313745 0.207816 0.800409 0.054 Uiso 1 1 calc R U . . .
C03A C 0.4030(5) 0.1798(4) 0.2413(3) 0.0445(11) Uani 1 1 d . U . . .
H03A H 0.351541 0.174261 0.223595 0.053 Uiso 1 1 calc R U . . .
C03G C 0.6000(6) 0.5734(4) 0.2587(4) 0.0497(11) Uani 1 1 d . U . . .
H03G H 0.648751 0.581090 0.279970 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O00T 2.286(5) . ?
Dy01 O00V 2.342(5) . ?
Dy01 O00W 2.388(5) 3_657 ?
Dy01 O010 2.453(5) 1_556 ?
Dy01 O01C 2.379(5) 2_545 ?
Dy01 O01E 2.292(5) . ?
Dy01 O01J 2.483(6) . ?
Dy01 O01L 2.480(6) . ?
C1 H1 0.9300 . ?
C1 N2 1.241(12) . ?
C1 O6 1.334(12) . ?
S1 C01Z 1.753(8) . ?
S1 C02L 1.759(8) . ?
N1 C8 1.440(13) . ?
N1 C9 1.430(12) . ?
N1 C02M 1.297(11) . ?
O1 Dy04 2.276(5) . ?
O1 C01Y 1.231(9) . ?
Dy02 O00U 2.350(5) 1_556 ?
Dy02 O00Y 2.380(5) . ?
Dy02 O011 2.431(5) . ?
Dy02 O016 2.302(5) 3_657 ?
Dy02 O019 2.291(5) . ?
Dy02 O01B 2.366(5) 4_666 ?
Dy02 O01H 2.474(5) . ?
Dy02 O01I 2.468(6) . ?
N2 C14 1.342(14) . ?
N2 C16 1.505(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N7 1.417(14) . ?
O2 Dy03 2.354(5) . ?
O2 C01X 1.254(9) . ?
Dy03 O3 2.330(6) . ?
Dy03 O4 2.273(5) . ?
Dy03 O00Z 2.306(5) . ?
Dy03 O013 2.236(5) . ?
Dy03 O018 2.391(5) . ?
Dy03 O01F 2.345(5) 4_565 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N3 1.435(12) . ?
N3 C7 1.431(13) . ?
N3 C037 1.298(11) . ?
O3 C03A 1.177(11) . ?
Dy04 O5 2.356(5) . ?
Dy04 O00X 2.248(5) 3_665 ?
Dy04 O012 2.301(5) . ?
Dy04 O015 2.375(5) . ?
Dy04 O01D 2.358(5) 4_665 ?
Dy04 O01M 2.339(6) . ?
N4 C10 1.390(14) . ?
N4 C12 1.446(14) . ?
N4 C15 1.330(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N7 1.398(14) . ?
O4 C01U 1.251(9) . ?
S005 C02C 1.756(8) . ?
S005 C02G 1.768(8) . ?
N5 C18 1.421(13) . ?
N5 C17 1.431(13) . ?
N5 C19 1.278(13) . ?
O5 C11 1.266(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N6 1.439(13) . ?
S006 C021 1.753(8) . ?
S006 C02I 1.769(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N6 1.414(13) . ?
N6 C03A 1.318(12) . ?
S008 C023 1.757(8) . ?
S008 C02Q 1.758(8) . ?
O8 C21 1.474(17) . ?
N8 C13 1.432(15) . ?
N8 C20 1.483(15) . ?
N8 C21 1.211(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N7 C03G 1.339(12) . ?
O7 C19 1.322(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
S009 C020 1.748(8) . ?
S009 C02F 1.758(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
S00A C025 1.764(8) . ?
S00A C02T 1.774(9) . ?
S00B C028 1.757(8) . ?
S00B C029 1.787(8) . ?
S00C C02I 1.752(8) . ?
S00C C02O 1.722(8) . ?
S00D C026 1.742(8) . ?
S00D C02X 1.759(8) . ?
S00E C02B 1.720(8) . ?
S00E C02Q 1.754(8) . ?
S00F C02G 1.757(8) . ?
S00F C02R 1.732(8) . ?
S00G C02A 1.751(8) . ?
S00G C02J 1.760(8) . ?
S00H C02H 1.724(8) . ?
S00H C02T 1.751(9) . ?
S00I C02E 1.755(8) . ?
S00I C02Z 1.763(8) . ?
S00J C024 1.759(8) . ?
S00J C02K 1.780(8) . ?
S00K C02K 1.764(8) . ?
S00K C02P 1.737(8) . ?
S00L C02F 1.760(8) . ?
S00L C02U 1.736(8) . ?
S00M C022 1.771(8) . ?
S00M C032 1.775(8) . ?
S00N C029 1.754(8) . ?
S00N C02V 1.720(8) . ?
S00O C02L 1.757(8) . ?
S00O C033 1.727(8) . ?
S00P C02X 1.768(8) . ?
S00P C031 1.740(8) . ?
S00Q C032 1.748(8) . ?
S00Q C034 1.736(8) . ?
S00R C02J 1.766(8) . ?
S00R C036 1.730(8) . ?
S00S C02Z 1.767(9) . ?
S00S C035 1.732(8) . ?
O00T C01K 1.245(9) . ?
O00U C01P 1.248(8) . ?
O00V C01V 1.251(9) . ?
O00W C01T 1.253(9) . ?
O00X C01W 1.259(9) . ?
O00Y C01K 1.247(9) . ?
O00Z C11 1.253(9) . ?
O010 C01P 1.268(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O011 C01V 1.258(9) . ?
C11 C02A 1.489(11) . ?
O012 C01X 1.261(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O013 C01S 1.260(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O015 C01U 1.243(9) . ?
C15 H15 0.9300 . ?
C15 O030 1.254(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O016 C01T 1.245(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O018 C01Y 1.259(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O019 C01O 1.243(9) . ?
C19 H19 0.9300 . ?
O01B C01S 1.249(9) . ?
O01C C01W 1.240(9) . ?
O01D C01Q 1.243(9) . ?
O01E C01Q 1.244(9) . ?
O01F C01O 1.255(9) . ?
O01H H01A 0.8519 . ?
O01H H01B 0.8515 . ?
O01I C02M 1.214(10) . ?
O01J H01C 0.8666 . ?
O01J H01D 0.8663 . ?
C01K C026 1.495(11) . ?
O01L C037 1.208(10) . ?
O01M C03G 1.133(11) . ?
C01O C021 1.483(10) . ?
C01P C028 1.497(10) . ?
C01Q C02C 1.483(10) . ?
C01S C01Z 1.478(10) . ?
C01T C020 1.494(10) . ?
C01U C024 1.481(11) . ?
C01V C025 1.491(11) . ?
C01W C023 1.486(10) . ?
C01X C02E 1.484(11) . ?
C01Y C022 1.491(11) . ?
C01Z C033 1.320(11) . ?
C020 C02U 1.325(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C021 C02O 1.334(11) . ?
C21 H21 0.9300 . ?
C022 C034 1.316(11) . ?
C023 C02B 1.340(10) . ?
C024 C02P 1.326(11) . ?
C025 C02H 1.337(11) . ?
C026 C031 1.328(11) . ?
C028 C02V 1.328(11) . ?
C029 C02K 1.322(11) . ?
C02A C036 1.323(11) . ?
C02B H02B 0.9300 . ?
C02C C02R 1.335(11) . ?
C02E C035 1.334(11) . ?
C02F C02G 1.330(10) . ?
C02H H02H 0.9300 . ?
C02I C02Z 1.334(11) . ?
C02J C02Q 1.333(11) . ?
C02L C02X 1.326(11) . ?
C02M H02M 0.9300 . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9300 . ?
C02R H02R 0.9300 . ?
C02T C02T 1.354(15) 3_656 ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C031 H031 0.9300 . ?
C032 C032 1.351(15) 3_666 ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C03A H03A 0.9300 . ?
C03G H03G 0.9300 . ?

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
O00T Dy01 O00V 72.76(19) . . ?
O00T Dy01 O00W 119.57(18) . 3_657 ?
O00T Dy01 O010 79.70(18) . 1_556 ?
O00T Dy01 O01C 83.37(18) . 2_545 ?
O00T Dy01 O01E 142.0(2) . . ?
O00T Dy01 O01J 139.8(2) . . ?
O00T Dy01 O01L 71.8(2) . . ?
O00V Dy01 O00W 79.92(18) . 3_657 ?
O00V Dy01 O010 124.04(17) . 1_556 ?
O00V Dy01 O01C 78.36(18) . 2_545 ?
O00V Dy01 O01J 71.8(2) . . ?
O00V Dy01 O01L 135.7(2) . . ?
O00W Dy01 O010 72.89(17) 3_657 1_556 ?
O00W Dy01 O01J 71.54(19) 3_657 . ?
O00W Dy01 O01L 141.7(2) 3_657 . ?
O010 Dy01 O01J 137.01(18) 1_556 . ?
O010 Dy01 O01L 73.90(19) 1_556 . ?
O01C Dy01 O00W 141.46(18) 2_545 3_657 ?
O01C Dy01 O010 145.21(18) 2_545 1_556 ?
O01C Dy01 O01J 71.59(19) 2_545 . ?
O01C Dy01 O01L 72.0(2) 2_545 . ?
O01E Dy01 O00V 144.4(2) . . ?
O01E Dy01 O00W 84.07(19) . 3_657 ?
O01E Dy01 O010 80.06(19) . 1_556 ?
O01E Dy01 O01C 95.64(18) . 2_545 ?
O01E Dy01 O01J 73.0(2) . . ?
O01E Dy01 O01L 71.8(2) . . ?
O01L Dy01 O01J 125.6(2) . . ?
N2 C1 H1 120.1 . . ?
N2 C1 O6 119.9(12) . . ?
O6 C1 H1 120.1 . . ?
C01Z S1 C02L 93.9(4) . . ?
C9 N1 C8 119.9(8) . . ?
C02M N1 C8 120.3(9) . . ?
C02M N1 C9 119.7(9) . . ?
C01Y O1 Dy04 165.9(6) . . ?
O00U Dy02 O00Y 79.78(17) 1_556 . ?
O00U Dy02 O011 123.23(17) 1_556 . ?
O00U Dy02 O01B 78.47(17) 1_556 4_666 ?
O00U Dy02 O01H 72.23(19) 1_556 . ?
O00U Dy02 O01I 134.52(19) 1_556 . ?
O00Y Dy02 O011 72.72(18) . . ?
O00Y Dy02 O01H 71.33(18) . . ?
O00Y Dy02 O01I 142.4(2) . . ?
O011 Dy02 O01H 136.85(18) . . ?
O011 Dy02 O01I 74.15(19) . . ?
O016 Dy02 O00U 71.72(18) 3_657 1_556 ?
O016 Dy02 O00Y 118.34(18) 3_657 . ?
O016 Dy02 O011 79.26(18) 3_657 . ?
O016 Dy02 O01B 84.37(18) 3_657 4_666 ?
O016 Dy02 O01H 139.80(19) 3_657 . ?
O016 Dy02 O01I 71.5(2) 3_657 . ?
O019 Dy02 O00U 145.8(2) . 1_556 ?
O019 Dy02 O00Y 83.76(18) . . ?
O019 Dy02 O011 79.03(19) . . ?
O019 Dy02 O016 142.1(2) . 3_657 ?
O019 Dy02 O01B 96.76(18) . 4_666 ?
O019 Dy02 O01H 74.1(2) . . ?
O019 Dy02 O01I 72.9(2) . . ?
O01B Dy02 O00Y 141.15(18) 4_666 . ?
O01B Dy02 O011 145.74(18) 4_666 . ?
O01B Dy02 O01H 71.53(19) 4_666 . ?
O01B Dy02 O01I 72.17(19) 4_666 . ?
O01I Dy02 O01H 126.7(2) . . ?
C1 N2 C14 131.8(12) . . ?
C1 N2 C16 120.8(10) . . ?
C14 N2 C16 107.3(10) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C2 H2A 109.5 . . ?
N7 C2 H2B 109.5 . . ?
N7 C2 H2C 109.5 . . ?
C01X O2 Dy03 139.1(5) . . ?
O2 Dy03 O018 72.87(19) . . ?
O3 Dy03 O2 73.3(2) . . ?
O3 Dy03 O018 134.0(2) . . ?
O3 Dy03 O01F 78.4(2) . 4_565 ?
O4 Dy03 O2 79.17(19) . . ?
O4 Dy03 O3 79.9(3) . . ?
O4 Dy03 O00Z 78.3(2) . . ?
O4 Dy03 O018 122.4(2) . . ?
O4 Dy03 O01F 82.21(19) . 4_565 ?
O00Z Dy03 O2 124.90(19) . . ?
O00Z Dy03 O3 147.6(2) . . ?
O00Z Dy03 O018 78.3(2) . . ?
O00Z Dy03 O01F 75.2(2) . 4_565 ?
O013 Dy03 O2 98.72(18) . . ?
O013 Dy03 O3 80.8(3) . . ?
O013 Dy03 O4 160.3(2) . . ?
O013 Dy03 O00Z 117.5(2) . . ?
O013 Dy03 O018 74.6(2) . . ?
O013 Dy03 O01F 90.32(18) . 4_565 ?
O01F Dy03 O2 148.30(19) 4_565 . ?
O01F Dy03 O018 138.72(19) 4_565 . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
C7 N3 C3 118.6(8) . . ?
C037 N3 C3 118.8(8) . . ?
C037 N3 C7 122.5(9) . . ?
C03A O3 Dy03 153.2(7) . . ?
O1 Dy04 O5 79.19(18) . . ?
O1 Dy04 O012 78.1(2) . . ?
O1 Dy04 O015 124.4(2) . . ?
O1 Dy04 O01D 81.56(18) . 4_665 ?
O1 Dy04 O01M 79.9(3) . . ?
O5 Dy04 O015 73.20(19) . . ?
O5 Dy04 O01D 148.81(19) . 4_665 ?
O00X Dy04 O1 159.5(2) 3_665 . ?
O00X Dy04 O5 98.44(18) 3_665 . ?
O00X Dy04 O012 118.7(2) 3_665 . ?
O00X Dy04 O015 73.18(19) 3_665 . ?
O00X Dy04 O01D 91.12(18) 3_665 4_665 ?
O00X Dy04 O01M 79.9(2) 3_665 . ?
O012 Dy04 O5 123.55(19) . . ?
O012 Dy04 O015 78.67(19) . . ?
O012 Dy04 O01D 75.3(2) . 4_665 ?
O012 Dy04 O01M 148.2(2) . . ?
O01D Dy04 O015 137.88(18) 4_665 . ?
O01M Dy04 O5 73.7(2) . . ?
O01M Dy04 O015 133.1(2) . . ?
O01M Dy04 O01D 79.0(2) . 4_665 ?
C10 N4 C12 119.3(10) . . ?
C15 N4 C10 120.7(10) . . ?
C15 N4 C12 120.0(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
C01U O4 Dy03 168.8(6) . . ?
C02C S005 C02G 94.2(4) . . ?
C18 N5 C17 115.0(10) . . ?
C19 N5 C18 124.6(11) . . ?
C19 N5 C17 120.4(10) . . ?
C11 O5 Dy04 139.6(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C5 H5A 109.5 . . ?
N6 C5 H5B 109.5 . . ?
N6 C5 H5C 109.5 . . ?
C021 S006 C02I 94.4(4) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
C6 N6 C5 116.1(9) . . ?
C03A N6 C5 119.5(9) . . ?
C03A N6 C6 123.7(10) . . ?
C023 S008 C02Q 93.8(4) . . ?
C13 N8 C20 115.3(11) . . ?
C21 N8 C13 126.2(13) . . ?
C21 N8 C20 118.3(12) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 N7 C2 116.4(9) . . ?
C03G N7 C2 119.2(10) . . ?
C03G N7 C4 122.3(10) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C020 S009 C02F 94.4(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C025 S00A C02T 94.7(4) . . ?
C028 S00B C029 95.2(4) . . ?
C02O S00C C02I 94.8(4) . . ?
C026 S00D C02X 94.7(4) . . ?
C02B S00E C02Q 94.3(4) . . ?
C02R S00F C02G 94.6(4) . . ?
C02A S00G C02J 94.3(4) . . ?
C02H S00H C02T 95.2(4) . . ?
C02E S00I C02Z 94.6(4) . . ?
C024 S00J C02K 95.4(4) . . ?
C02P S00K C02K 95.2(4) . . ?
C02U S00L C02F 94.1(4) . . ?
C022 S00M C032 94.8(4) . . ?
C02V S00N C029 95.6(4) . . ?
C033 S00O C02L 94.0(4) . . ?
C031 S00P C02X 94.3(4) . . ?
C034 S00Q C032 95.0(4) . . ?
C036 S00R C02J 94.4(4) . . ?
C035 S00S C02Z 94.7(4) . . ?
C01K O00T Dy01 175.4(5) . . ?
C01P O00U Dy02 136.8(5) . 1_554 ?
C01V O00V Dy01 135.9(5) . . ?
C01T O00W Dy01 111.1(4) . 3_657 ?
C01W O00X Dy04 155.0(6) . 3_665 ?
C01K O00Y Dy02 112.1(5) . . ?
C11 O00Z Dy03 136.5(5) . . ?
C01P O010 Dy01 134.4(4) . 1_554 ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01V O011 Dy02 135.5(5) . . ?
O5 C11 C02A 115.7(7) . . ?
O00Z C11 O5 127.1(7) . . ?
O00Z C11 C02A 117.2(7) . . ?
C01X O012 Dy04 138.0(5) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01S O013 Dy03 157.9(6) . . ?
N8 C13 H13A 109.5 . . ?
N8 C13 H13B 109.5 . . ?
N8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01U O015 Dy04 118.6(5) . . ?
N4 C15 H15 118.5 . . ?
O030 C15 N4 123.1(11) . . ?
O030 C15 H15 118.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C01T O016 Dy02 174.4(5) . 3_657 ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01Y O018 Dy03 119.4(5) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C01O O019 Dy02 166.1(6) . . ?
N5 C19 O7 120.7(10) . . ?
N5 C19 H19 119.7 . . ?
O7 C19 H19 119.7 . . ?
C01S O01B Dy02 131.0(5) . 4_565 ?
C01W O01C Dy01 131.5(5) . 2 ?
C01Q O01D Dy04 126.5(5) . 4_566 ?
C01Q O01E Dy01 164.3(6) . . ?
C01O O01F Dy03 129.5(5) . 4_666 ?
Dy02 O01H H01A 109.3 . . ?
Dy02 O01H H01B 109.4 . . ?
H01A O01H H01B 104.4 . . ?
C02M O01I Dy02 131.5(6) . . ?
Dy01 O01J H01C 110.3 . . ?
Dy01 O01J H01D 109.9 . . ?
H01C O01J H01D 103.7 . . ?
O00T C01K O00Y 125.5(7) . . ?
O00T C01K C026 117.9(7) . . ?
O00Y C01K C026 116.6(7) . . ?
C037 O01L Dy01 131.1(6) . . ?
C03G O01M Dy04 152.8(8) . . ?
O019 C01O O01F 124.3(7) . . ?
O019 C01O C021 117.3(7) . . ?
O01F C01O C021 118.2(7) . . ?
O00U C01P O010 127.5(7) . . ?
O00U C01P C028 115.8(7) . . ?
O010 C01P C028 116.6(6) . . ?
O01D C01Q O01E 124.9(7) . . ?
O01D C01Q C02C 118.4(7) . . ?
O01E C01Q C02C 116.6(7) . . ?
O013 C01S C01Z 117.7(7) . . ?
O01B C01S O013 124.8(7) . . ?
O01B C01S C01Z 117.5(7) . . ?
O00W C01T C020 116.9(6) . . ?
O016 C01T O00W 124.7(7) . . ?
O016 C01T C020 118.3(7) . . ?
O4 C01U C024 116.8(7) . . ?
O015 C01U O4 124.6(8) . . ?
O015 C01U C024 118.5(7) . . ?
O00V C01V O011 128.3(7) . . ?
O00V C01V C025 115.4(7) . . ?
O011 C01V C025 116.2(7) . . ?
O00X C01W C023 116.8(7) . . ?
O01C C01W O00X 126.2(7) . . ?
O01C C01W C023 117.0(7) . . ?
O2 C01X O012 126.8(7) . . ?
O2 C01X C02E 115.9(7) . . ?
O012 C01X C02E 117.3(7) . . ?
O1 C01Y O018 125.0(8) . . ?
O1 C01Y C022 116.9(8) . . ?
O018 C01Y C022 118.1(7) . . ?
C01S C01Z S1 118.5(6) . . ?
C033 C01Z S1 117.1(6) . . ?
C033 C01Z C01S 124.2(7) . . ?
C01T C020 S009 117.0(6) . . ?
C02U C020 S009 117.3(6) . . ?
C02U C020 C01T 125.7(7) . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C01O C021 S006 119.6(6) . . ?
C02O C021 S006 116.6(6) . . ?
C02O C021 C01O 123.8(7) . . ?
O8 C21 H21 122.0 . . ?
N8 C21 O8 116.1(12) . . ?
N8 C21 H21 122.0 . . ?
C01Y C022 S00M 118.3(6) . . ?
C034 C022 S00M 116.1(6) . . ?
C034 C022 C01Y 125.5(8) . . ?
C01W C023 S008 118.2(6) . . ?
C02B C023 S008 116.7(6) . . ?
C02B C023 C01W 125.0(7) . . ?
C01U C024 S00J 117.8(6) . . ?
C02P C024 S00J 116.3(6) . . ?
C02P C024 C01U 125.9(7) . . ?
C01V C025 S00A 118.9(6) . . ?
C02H C025 S00A 116.3(6) . . ?
C02H C025 C01V 124.8(7) . . ?
C01K C026 S00D 115.8(6) . . ?
C031 C026 S00D 117.5(6) . . ?
C031 C026 C01K 126.6(8) . . ?
C01P C028 S00B 119.5(6) . . ?
C02V C028 S00B 116.2(6) . . ?
C02V C028 C01P 124.2(7) . . ?
S00N C029 S00B 113.1(4) . . ?
C02K C029 S00B 123.5(7) . . ?
C02K C029 S00N 123.4(7) . . ?
C11 C02A S00G 117.0(6) . . ?
C036 C02A S00G 117.4(6) . . ?
C036 C02A C11 125.5(8) . . ?
S00E C02B H02B 120.8 . . ?
C023 C02B S00E 118.4(6) . . ?
C023 C02B H02B 120.8 . . ?
C01Q C02C S005 119.8(6) . . ?
C02R C02C S005 116.9(6) . . ?
C02R C02C C01Q 123.2(7) . . ?
C01X C02E S00I 118.4(6) . . ?
C035 C02E S00I 117.0(6) . . ?
C035 C02E C01X 124.6(8) . . ?
S009 C02F S00L 114.5(4) . . ?
C02G C02F S009 121.2(6) . . ?
C02G C02F S00L 124.3(6) . . ?
S00F C02G S005 113.5(4) . . ?
C02F C02G S005 125.3(6) . . ?
C02F C02G S00F 121.2(6) . . ?
S00H C02H H02H 120.4 . . ?
C025 C02H S00H 119.1(6) . . ?
C025 C02H H02H 120.4 . . ?
S00C C02I S006 113.8(4) . . ?
C02Z C02I S006 124.3(7) . . ?
C02Z C02I S00C 121.9(6) . . ?
S00G C02J S00R 113.7(4) . . ?
C02Q C02J S00G 121.8(7) . . ?
C02Q C02J S00R 124.5(6) . . ?
S00K C02K S00J 112.9(4) . . ?
C029 C02K S00J 122.3(7) . . ?
C029 C02K S00K 124.8(7) . . ?
S00O C02L S1 113.9(4) . . ?
C02X C02L S1 126.2(7) . . ?
C02X C02L S00O 119.8(6) . . ?
N1 C02M H02M 117.0 . . ?
O01I C02M N1 126.0(9) . . ?
O01I C02M H02M 117.0 . . ?
S00C C02O H02O 120.6 . . ?
C021 C02O S00C 118.9(6) . . ?
C021 C02O H02O 120.6 . . ?
S00K C02P H02P 120.4 . . ?
C024 C02P S00K 119.2(6) . . ?
C024 C02P H02P 120.4 . . ?
S00E C02Q S008 114.2(4) . . ?
C02J C02Q S008 125.2(7) . . ?
C02J C02Q S00E 120.5(6) . . ?
S00F C02R H02R 120.9 . . ?
C02C C02R S00F 118.2(6) . . ?
C02C C02R H02R 120.9 . . ?
S00H C02T S00A 114.1(4) . . ?
C02T C02T S00A 122.4(9) 3_656 . ?
C02T C02T S00H 123.5(9) 3_656 . ?
S00L C02U H02U 120.7 . . ?
C020 C02U S00L 118.7(6) . . ?
C020 C02U H02U 120.7 . . ?
S00N C02V H02V 120.2 . . ?
C028 C02V S00N 119.5(6) . . ?
C028 C02V H02V 120.2 . . ?
S00D C02X S00P 113.8(4) . . ?
C02L C02X S00D 120.7(7) . . ?
C02L C02X S00P 125.4(7) . . ?
S00I C02Z S00S 114.0(4) . . ?
C02I C02Z S00I 122.3(7) . . ?
C02I C02Z S00S 123.8(7) . . ?
S00P C031 H031 120.9 . . ?
C026 C031 S00P 118.2(7) . . ?
C026 C031 H031 120.9 . . ?
S00Q C032 S00M 113.8(4) . . ?
C032 C032 S00M 122.3(9) 3_666 . ?
C032 C032 S00Q 123.9(9) 3_666 . ?
S00O C033 H033 120.7 . . ?
C01Z C033 S00O 118.7(7) . . ?
C01Z C033 H033 120.7 . . ?
S00Q C034 H034 120.2 . . ?
C022 C034 S00Q 119.6(7) . . ?
C022 C034 H034 120.2 . . ?
S00S C035 H035 120.7 . . ?
C02E C035 S00S 118.6(7) . . ?
C02E C035 H035 120.7 . . ?
S00R C036 H036 120.8 . . ?
C02A C036 S00R 118.3(7) . . ?
C02A C036 H036 120.8 . . ?
N3 C037 H037 116.0 . . ?
O01L C037 N3 127.9(9) . . ?
O01L C037 H037 116.0 . . ?
O3 C03A N6 127.3(9) . . ?
O3 C03A H03A 116.4 . . ?
N6 C03A H03A 116.4 . . ?
N7 C03G H03G 115.1 . . ?
O01M C03G N7 129.8(10) . . ?
O01M C03G H03G 115.1 . . ?

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
Dy01 O00V C01V O011 53.1(12) . . . . ?
Dy01 O00V C01V C025 -129.0(7) . . . . ?
Dy01 O00W C01T O016 9.3(9) 3_657 . . . ?
Dy01 O00W C01T C020 -169.5(5) 3_657 . . . ?
Dy01 O010 C01P O00U 9.6(12) 1_554 . . . ?
Dy01 O010 C01P C028 -171.7(5) 1_554 . . . ?
Dy01 O01C C01W O00X -3.0(13) 2 . . . ?
Dy01 O01C C01W C023 178.1(5) 2 . . . ?
Dy01 O01E C01Q O01D -107.9(19) . . . . ?
Dy01 O01E C01Q C02C 75(2) . . . . ?
Dy01 O01L C037 N3 171.8(7) . . . . ?
S1 C01Z C033 S00O -0.9(10) . . . . ?
S1 C02L C02X S00D -177.1(5) . . . . ?
S1 C02L C02X S00P 6.0(12) . . . . ?
O1 C01Y C022 S00M -175.5(6) . . . . ?
O1 C01Y C022 C034 0.3(13) . . . . ?
Dy02 O00U C01P O010 -54.6(11) 1_554 . . . ?
Dy02 O00U C01P C028 126.8(6) 1_554 . . . ?
Dy02 O00Y C01K O00T 7.1(10) . . . . ?
Dy02 O00Y C01K C026 -171.8(5) . . . . ?
Dy02 O011 C01V O00V -10.5(14) . . . . ?
Dy02 O011 C01V C025 171.5(5) . . . . ?
Dy02 O019 C01O O01F 105(2) . . . . ?
Dy02 O019 C01O C021 -80(2) . . . . ?
Dy02 O01B C01S O013 -4.8(13) 4_565 . . . ?
Dy02 O01B C01S C01Z 175.0(5) 4_565 . . . ?
Dy02 O01I C02M N1 -169.5(7) . . . . ?
C2 N7 C03G O01M -178.3(12) . . . . ?
O2 C01X C02E S00I 7.2(11) . . . . ?
O2 C01X C02E C035 -172.6(8) . . . . ?
Dy03 O2 C01X O012 -1.6(15) . . . . ?
Dy03 O2 C01X C02E 179.6(5) . . . . ?
Dy03 O3 C03A N6 152.1(12) . . . . ?
Dy03 O4 C01U O015 58(3) . . . . ?
Dy03 O4 C01U C024 -120(3) . . . . ?
Dy03 O00Z C11 O5 -38.0(14) . . . . ?
Dy03 O00Z C11 C02A 142.0(6) . . . . ?
Dy03 O013 C01S O01B 109.2(14) . . . . ?
Dy03 O013 C01S C01Z -70.6(17) . . . . ?
Dy03 O018 C01Y O1 14.7(11) . . . . ?
Dy03 O018 C01Y C022 -163.4(5) . . . . ?
Dy03 O01F C01O O019 16.3(13) 4_666 . . . ?
Dy03 O01F C01O C021 -159.0(5) 4_666 . . . ?
C3 N3 C037 O01L 3.4(16) . . . . ?
Dy04 O1 C01Y O018 -58(3) . . . . ?
Dy04 O1 C01Y C022 120(2) . . . . ?
Dy04 O5 C11 O00Z -4.8(15) . . . . ?
Dy04 O5 C11 C02A 175.2(5) . . . . ?
Dy04 O00X C01W O01C 99.3(13) 3_665 . . . ?
Dy04 O00X C01W C023 -81.8(14) 3_665 . . . ?
Dy04 O012 C01X O2 40.9(14) . . . . ?
Dy04 O012 C01X C02E -140.4(6) . . . . ?
Dy04 O015 C01U O4 -14.5(11) . . . . ?
Dy04 O015 C01U C024 162.9(5) . . . . ?
Dy04 O01D C01Q O01E -19.9(12) 4_566 . . . ?
Dy04 O01D C01Q C02C 156.7(5) 4_566 . . . ?
Dy04 O01M C03G N7 -133.8(14) . . . . ?
C4 N7 C03G O01M -15(2) . . . . ?
O4 C01U C024 S00J 173.9(6) . . . . ?
O4 C01U C024 C02P -4.7(13) . . . . ?
S005 C02C C02R S00F 0.6(10) . . . . ?
O5 C11 C02A S00G -7.0(10) . . . . ?
O5 C11 C02A C036 174.8(8) . . . . ?
C5 N6 C03A O3 10.7(18) . . . . ?
S006 C021 C02O S00C 0.7(10) . . . . ?
S006 C02I C02Z S00I -179.7(5) . . . . ?
S006 C02I C02Z S00S -0.6(12) . . . . ?
C6 N6 C03A O3 -179.0(11) . . . . ?
O6 C1 N2 C14 -1.6(19) . . . . ?
O6 C1 N2 C16 175.0(9) . . . . ?
S008 C023 C02B S00E -0.8(10) . . . . ?
C8 N1 C02M O01I 178.2(9) . . . . ?
C7 N3 C037 O01L -178.3(10) . . . . ?
S009 C020 C02U S00L 0.9(10) . . . . ?
S009 C02F C02G S005 -179.8(5) . . . . ?
S009 C02F C02G S00F 0.8(11) . . . . ?
C9 N1 C02M O01I -2.8(15) . . . . ?
S00A C025 C02H S00H 1.8(10) . . . . ?
S00B C028 C02V S00N -2.6(10) . . . . ?
S00B C029 C02K S00J 177.8(5) . . . . ?
S00B C029 C02K S00K -3.0(12) . . . . ?
S00C C02I C02Z S00I -1.5(12) . . . . ?
S00C C02I C02Z S00S 177.6(5) . . . . ?
S00D C026 C031 S00P 0.5(10) . . . . ?
S00G C02A C036 S00R -1.7(10) . . . . ?
S00G C02J C02Q S008 -178.6(5) . . . . ?
S00G C02J C02Q S00E 4.6(11) . . . . ?
S00I C02E C035 S00S 0.1(10) . . . . ?
S00J C024 C02P S00K 0.2(10) . . . . ?
S00L C02F C02G S005 2.2(12) . . . . ?
S00L C02F C02G S00F -177.2(5) . . . . ?
S00M C022 C034 S00Q -1.6(10) . . . . ?
S00N C029 C02K S00J 0.3(12) . . . . ?
S00N C029 C02K S00K 179.5(5) . . . . ?
S00O C02L C02X S00D 6.9(11) . . . . ?
S00O C02L C02X S00P -170.0(5) . . . . ?
S00R C02J C02Q S008 4.6(12) . . . . ?
S00R C02J C02Q S00E -172.2(5) . . . . ?
O00T C01K C026 S00D -179.8(6) . . . . ?
O00T C01K C026 C031 2.0(13) . . . . ?
O00U C01P C028 S00B -178.2(6) . . . . ?
O00U C01P C028 C02V -2.4(12) . . . . ?
O00V C01V C025 S00A 176.7(6) . . . . ?
O00V C01V C025 C02H -0.9(12) . . . . ?
O00W C01T C020 S009 -4.5(9) . . . . ?
O00W C01T C020 C02U 175.8(8) . . . . ?
O00X C01W C023 S008 -166.5(6) . . . . ?
O00X C01W C023 C02B 17.4(13) . . . . ?
O00Y C01K C026 S00D -0.8(10) . . . . ?
O00Y C01K C026 C031 -178.9(8) . . . . ?
O00Z C11 C02A S00G 173.0(6) . . . . ?
O00Z C11 C02A C036 -5.2(13) . . . . ?
O010 C01P C028 S00B 3.0(10) . . . . ?
O010 C01P C028 C02V 178.8(8) . . . . ?
C10 N4 C15 O030 0.9(16) . . . . ?
O011 C01V C025 S00A -5.1(10) . . . . ?
O011 C01V C025 C02H 177.3(8) . . . . ?
C11 C02A C036 S00R 176.5(7) . . . . ?
O012 C01X C02E S00I -171.7(6) . . . . ?
O012 C01X C02E C035 8.5(13) . . . . ?
C12 N4 C15 O030 -177.7(10) . . . . ?
O013 C01S C01Z S1 -167.2(6) . . . . ?
O013 C01S C01Z C033 17.0(13) . . . . ?
C13 N8 C21 O8 -179.3(12) . . . . ?
O015 C01U C024 S00J -3.8(11) . . . . ?
O015 C01U C024 C02P 177.7(8) . . . . ?
O016 C01T C020 S009 176.6(6) . . . . ?
O016 C01T C020 C02U -3.1(12) . . . . ?
O018 C01Y C022 S00M 2.8(11) . . . . ?
O018 C01Y C022 C034 178.6(8) . . . . ?
C18 N5 C19 O7 -179.0(10) . . . . ?
C17 N5 C19 O7 1.7(16) . . . . ?
O019 C01O C021 S006 -173.6(6) . . . . ?
O019 C01O C021 C02O 6.2(13) . . . . ?
O01B C01S C01Z S1 13.0(11) . . . . ?
O01B C01S C01Z C033 -162.8(9) . . . . ?
O01C C01W C023 S008 12.5(10) . . . . ?
O01C C01W C023 C02B -163.5(8) . . . . ?
O01D C01Q C02C S005 -2.6(11) . . . . ?
O01D C01Q C02C C02R -178.7(8) . . . . ?
O01E C01Q C02C S005 174.3(6) . . . . ?
O01E C01Q C02C C02R -1.8(13) . . . . ?
O01F C01O C021 S006 2.0(11) . . . . ?
O01F C01O C021 C02O -178.2(8) . . . . ?
C01K C026 C031 S00P 178.6(7) . . . . ?
C01O C021 C02O S00C -179.1(7) . . . . ?
C01P C028 C02V S00N -178.6(6) . . . . ?
C01Q C02C C02R S00F 176.9(6) . . . . ?
C01S C01Z C033 S00O 175.0(7) . . . . ?
C01T C020 C02U S00L -179.4(6) . . . . ?
C01U C024 C02P S00K 178.8(7) . . . . ?
C01V C025 C02H S00H 179.5(6) . . . . ?
C01W C023 C02B S00E 175.3(7) . . . . ?
C01X C02E C035 S00S 179.8(7) . . . . ?
C01Y C022 C034 S00Q -177.5(7) . . . . ?
C01Z S1 C02L S00O 14.9(5) . . . . ?
C01Z S1 C02L C02X -161.2(8) . . . . ?
C020 S009 C02F S00L 10.3(5) . . . . ?
C020 S009 C02F C02G -167.9(8) . . . . ?
C20 N8 C21 O8 -4.6(17) . . . . ?
C021 S006 C02I S00C -12.1(6) . . . . ?
C021 S006 C02I C02Z 166.3(8) . . . . ?
C022 S00M C032 S00Q 8.2(6) . . . . ?
C022 S00M C032 C032 -170.9(11) . . . 3_666 ?
C023 S008 C02Q S00E 15.3(5) . . . . ?
C023 S008 C02Q C02J -161.6(8) . . . . ?
C024 S00J C02K S00K -9.8(5) . . . . ?
C024 S00J C02K C029 169.5(8) . . . . ?
C025 S00A C02T S00H -6.5(5) . . . . ?
C025 S00A C02T C02T 174.4(10) . . . 3_656 ?
C026 S00D C02X S00P 11.9(5) . . . . ?
C026 S00D C02X C02L -165.3(8) . . . . ?
C028 S00B C029 S00N 4.6(5) . . . . ?
C028 S00B C029 C02K -173.1(8) . . . . ?
C029 S00B C028 C01P 174.8(6) . . . . ?
C029 S00B C028 C02V -1.4(7) . . . . ?
C029 S00N C02V C028 5.1(8) . . . . ?
C02A S00G C02J S00R 13.0(6) . . . . ?
C02A S00G C02J C02Q -164.1(8) . . . . ?
C02B S00E C02Q S008 -15.7(6) . . . . ?
C02B S00E C02Q C02J 161.4(8) . . . . ?
C02C S005 C02G S00F 15.5(5) . . . . ?
C02C S005 C02G C02F -163.9(8) . . . . ?
C02E S00I C02Z S00S -10.4(6) . . . . ?
C02E S00I C02Z C02I 168.7(8) . . . . ?
C02F S009 C020 C01T 173.5(6) . . . . ?
C02F S009 C020 C02U -6.8(7) . . . . ?
C02F S00L C02U C020 5.5(8) . . . . ?
C02G S005 C02C C01Q 173.8(7) . . . . ?
C02G S005 C02C C02R -9.8(8) . . . . ?
C02G S00F C02R C02C 9.0(8) . . . . ?
C02H S00H C02T S00A 7.3(5) . . . . ?
C02H S00H C02T C02T -173.6(11) . . . 3_656 ?
C02I S006 C021 C01O -173.2(7) . . . . ?
C02I S006 C021 C02O 6.9(8) . . . . ?
C02I S00C C02O C021 -8.1(8) . . . . ?
C02J S00G C02A C11 174.6(7) . . . . ?
C02J S00G C02A C036 -7.0(8) . . . . ?
C02J S00R C036 C02A 9.4(8) . . . . ?
C02K S00J C024 C01U -172.8(7) . . . . ?
C02K S00J C024 C02P 5.9(7) . . . . ?
C02K S00K C02P C024 -6.3(8) . . . . ?
C02L S1 C01Z C01S 175.3(7) . . . . ?
C02L S1 C01Z C033 -8.6(8) . . . . ?
C02L S00O C033 C01Z 9.9(8) . . . . ?
C02O S00C C02I S006 12.4(6) . . . . ?
C02O S00C C02I C02Z -166.1(8) . . . . ?
C02P S00K C02K S00J 9.8(5) . . . . ?
C02P S00K C02K C029 -169.4(8) . . . . ?
C02Q S008 C023 C01W 174.7(7) . . . . ?
C02Q S008 C023 C02B -8.9(8) . . . . ?
C02Q S00E C02B C023 10.0(8) . . . . ?
C02R S00F C02G S005 -15.2(5) . . . . ?
C02R S00F C02G C02F 164.2(8) . . . . ?
C02T S00A C025 C01V -174.9(7) . . . . ?
C02T S00A C025 C02H 2.9(7) . . . . ?
C02T S00H C02H C025 -5.6(8) . . . . ?
C02U S00L C02F S009 -9.9(6) . . . . ?
C02U S00L C02F C02G 168.2(8) . . . . ?
C02V S00N C029 S00B -5.7(5) . . . . ?
C02V S00N C029 C02K 172.1(8) . . . . ?
C02X S00D C026 C01K 174.1(6) . . . . ?
C02X S00D C026 C031 -7.6(8) . . . . ?
C02X S00P C031 C026 6.9(8) . . . . ?
C02Z S00I C02E C01X -173.4(7) . . . . ?
C02Z S00I C02E C035 6.4(8) . . . . ?
C02Z S00S C035 C02E -6.5(8) . . . . ?
C031 S00P C02X S00D -11.7(6) . . . . ?
C031 S00P C02X C02L 165.4(8) . . . . ?
C032 S00M C022 C01Y 172.1(7) . . . . ?
C032 S00M C022 C034 -4.1(8) . . . . ?
C032 S00Q C034 C022 6.5(8) . . . . ?
C033 S00O C02L S1 -15.3(6) . . . . ?
C033 S00O C02L C02X 161.1(8) . . . . ?
C034 S00Q C032 S00M -8.8(6) . . . . ?
C034 S00Q C032 C032 170.2(11) . . . 3_666 ?
C035 S00S C02Z S00I 10.5(6) . . . . ?
C035 S00S C02Z C02I -168.7(8) . . . . ?
C036 S00R C02J S00G -13.7(6) . . . . ?
C036 S00R C02J C02Q 163.3(8) . . . . ?

_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_1-Tb
_database_code_depnum_ccdc_archive 'CCDC 2043196'
loop_
_audit_author_name
_audit_author_address
Hujunjie
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H41 N4 O30 S24 Tb4, 4(C3 H7 N O)'
_chemical_formula_sum            'C72 H67 N8 O34 S24 Tb4'
_chemical_formula_weight         2993.45
_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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6786(6)
_cell_length_b                   23.0569(8)
_cell_length_c                   26.3088(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.037(3)
_cell_angle_gamma                90
_cell_volume                     10447.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4690
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_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                13864
_reflns_number_total             24595
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.158
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         24595
_refine_ls_number_restraints     3972
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      0.993
_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)+(0.1012P)²+10.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2200
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N6 \\sim C2 \\sim C63 \\sim C3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N3 \\sim C65 \\sim C1 \\sim C64: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N5 \\sim C67 \\sim C5 \\sim C66: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N7 \\sim C4 \\sim C62 \\sim C61: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C3 \\sim C39 \\sim C4
\\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42
\\sim C41 \\sim C40 \\sim C59 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54
\\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C5 \\sim C67 \\sim C66 \\sim C65
\\sim C64 \\sim C63 \\sim C62 \\sim C61 \\sim C60 \\sim C6 \\sim C9 \\sim C7
\\sim C8 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C35 \\sim C34 \\sim C37
\\sim C36 \\sim C38 \\sim C69 \\sim C72 \\sim C70 \\sim C71 \\sim C68: within
10A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 10A
Uanis(C62) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O5(H5A,H5B), O17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C27(H27), C3(H3), C39(H39), C47(H47), C42(H42), C58(H58), C55(H55),
 C50(H50), C5(H5), C61(H61), C6(H6), C11(H11), C14(H14), C19(H19), C22(H22),
 C30(H30), C35(H35), C69(H69), C72(H72)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C67(H67A,H67B,H67C), C66(H66A,H66B,H66C),
 C65(H65A,H65B,H65C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C9(H9A,H9B,H9C),
  C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C68(H68A,H68B,H68C)
;
_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
Tb1 Tb 0.39156(2) 1.08946(2) -0.24775(2) 0.02099(12) Uani 1 1 d . . . . .
O1 O 0.4078(5) 0.4713(3) 0.7586(4) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.2790(6) 0.9623(5) 0.2590(5) 0.0483(15) Uani 1 1 d . U . . .
H1 H 0.300840 0.958901 0.294521 0.058 Uiso 1 1 calc R U . . .
S1 S 0.42593(16) 0.95498(13) -0.45544(12) 0.0466(7) Uani 1 1 d . . . . .
N1 N 0.3191(7) 0.6446(4) 0.4085(5) 0.066(3) Uani 1 1 d . . . . .
Tb2 Tb 0.38269(2) 0.83792(2) 0.25055(2) 0.02201(12) Uani 1 1 d . . . . .
C2 C 0.4275(8) 0.3271(5) 0.7240(6) 0.074(2) Uani 1 1 d . U . . .
H2A H 0.440433 0.323009 0.690621 0.111 Uiso 1 1 calc R U . . .
H2B H 0.372413 0.323474 0.719903 0.111 Uiso 1 1 calc R U . . .
H2C H 0.453359 0.297509 0.747166 0.111 Uiso 1 1 calc R U . . .
O2 O 0.2946(4) 0.8282(3) 0.3041(3) 0.043(2) Uani 1 1 d . . . . .
S2 S 0.54810(16) 1.04450(13) -0.42518(11) 0.0428(7) Uani 1 1 d . . . . .
C29 C 0.3211(6) 0.7613(5) 0.5356(4) 0.0399(13) Uani 1 1 d . U . . .
O29 O 0.3822(4) 0.4112(3) 1.2055(3) 0.0407(18) Uani 1 1 d . . . . .
C28 C 0.3219(6) 0.7840(5) 0.4897(4) 0.0385(13) Uani 1 1 d . U . . .
O28 O 0.4896(4) 0.4468(3) 1.1831(3) 0.0353(17) Uani 1 1 d . . . . .
C27 C 0.3716(6) 0.8166(5) 0.4103(4) 0.0414(13) Uani 1 1 d . U . . .
H27 H 0.404185 0.826008 0.388277 0.050 Uiso 1 1 calc R U . . .
O27 O 0.5582(3) 0.8375(3) 1.1782(3) 0.0304(16) Uani 1 1 d . . . . .
C26 C 0.2960(6) 0.8072(5) 0.3909(4) 0.0387(13) Uani 1 1 d . U . . .
O26 O 0.4619(3) 0.7892(3) 1.2021(3) 0.0297(15) Uani 1 1 d . . . . .
N2 N 0.1640(6) 0.6485(4) 0.0889(5) 0.059(3) Uani 1 1 d . . . . .
Tb3 Tb 0.39368(2) 0.57345(2) 0.75465(2) 0.02189(12) Uani 1 1 d . . . . .
N3 N 0.2397(5) 1.0080(4) 0.2448(4) 0.054(2) Uani 1 1 d . U . . .
O3 O 0.5226(3) 0.9615(3) 0.1781(3) 0.0356(17) Uani 1 1 d . . . . .
C3 C 0.3976(7) 0.4284(5) 0.7409(5) 0.0488(13) Uani 1 1 d . U . . .
H3 H 0.347950 0.421257 0.720973 0.059 Uiso 1 1 calc R U . . .
S3 S 0.25388(14) 1.03633(12) -0.06160(11) 0.0374(6) Uani 1 1 d . . . . .
C39 C 0.5452(6) 0.7498(4) 0.8908(4) 0.0375(12) Uani 1 1 d . U . . .
H39 H 0.577420 0.757170 0.868035 0.045 Uiso 1 1 calc R U . . .
Tb4 Tb 0.40352(2) 0.32802(2) 1.25560(2) 0.02155(12) Uani 1 1 d . . . . .
C4 C 0.5283(8) 0.1371(6) 1.2774(6) 0.084(3) Uani 1 1 d . U . . .
H4A H 0.526365 0.131822 1.313278 0.126 Uiso 1 1 calc R U . . .
H4B H 0.549655 0.174595 1.273071 0.126 Uiso 1 1 calc R U . . .
H4C H 0.560434 0.107595 1.267428 0.126 Uiso 1 1 calc R U . . .
O4 O 0.3018(4) 1.0780(3) -0.1955(3) 0.0407(19) Uani 1 1 d . . . . .
S4 S 0.41616(16) 1.07287(14) -0.02390(11) 0.0472(8) Uani 1 1 d . . . . .
N4 N 0.3300(7) 0.8947(5) -0.0936(6) 0.076(4) Uani 1 1 d . . . . .
C49 C 0.3308(6) 0.5197(5) 1.0402(4) 0.0378(13) Uani 1 1 d . U . . .
C48 C 0.3364(6) 0.5411(5) 0.9940(4) 0.0375(13) Uani 1 1 d . U . . .
C47 C 0.3881(6) 0.5567(4) 0.9122(4) 0.0369(12) Uani 1 1 d . U . . .
H47 H 0.421054 0.557882 0.889188 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3105(6) 0.5562(5) 0.8944(4) 0.0358(12) Uani 1 1 d . U . . .
C45 C 0.2700(6) 0.5599(5) 0.8389(4) 0.0356(12) Uani 1 1 d . U . . .
C44 C 0.5028(5) 0.8016(4) 1.1702(4) 0.0294(13) Uani 1 1 d . U . . .
C43 C 0.4823(5) 0.7729(4) 1.1184(4) 0.0323(13) Uani 1 1 d . U . . .
C42 C 0.4252(6) 0.7359(4) 1.1040(4) 0.0366(14) Uani 1 1 d . U . . .
H42 H 0.393566 0.726369 1.126652 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4795(6) 0.7448(4) 1.0215(4) 0.0349(13) Uani 1 1 d . U . . .
C40 C 0.4889(6) 0.7445(4) 0.9731(4) 0.0357(12) Uani 1 1 d . U . . .
S5 S 0.42669(15) 1.01378(12) 0.08558(11) 0.0385(7) Uani 1 1 d . . . . .
C59 C 0.4039(5) 0.2153(4) 1.6281(4) 0.0323(16) Uani 1 1 d . U . . .
C58 C 0.3296(6) 0.2011(5) 1.6144(4) 0.0391(17) Uani 1 1 d . U . . .
H58 H 0.308481 0.174549 1.633927 0.047 Uiso 1 1 calc R U . . .
C57 C 0.3525(6) 0.2670(4) 1.5400(4) 0.0361(16) Uani 1 1 d . U . . .
C56 C 0.3500(5) 0.2899(4) 1.4939(4) 0.0349(16) Uani 1 1 d . U . . .
C55 C 0.3974(6) 0.3114(5) 1.4112(4) 0.0416(15) Uani 1 1 d . U . . .
H55 H 0.429145 0.315535 1.387705 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3213(5) 0.3056(4) 1.3945(4) 0.0331(15) Uani 1 1 d . U . . .
C53 C 0.2797(5) 0.3098(4) 1.3389(4) 0.0317(14) Uani 1 1 d . U . . .
C52 C 0.4160(6) 0.4398(5) 1.1757(4) 0.0366(13) Uani 1 1 d . U . . .
C51 C 0.3681(6) 0.4650(4) 1.1276(4) 0.0360(13) Uani 1 1 d . U . . .
C50 C 0.2926(6) 0.4585(5) 1.1115(4) 0.0397(13) Uani 1 1 d . U . . .
H50 H 0.265501 0.434189 1.129319 0.048 Uiso 1 1 calc R U . . .
O5 O 0.3533(4) 0.9846(3) -0.2527(3) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.320282 0.977860 -0.233266 0.076 Uiso 1 1 d R U . . .
H5B H 0.327306 0.976075 -0.283965 0.076 Uiso 1 1 d R U . . .
N5 N 0.2461(5) 1.2578(4) -0.2473(4) 0.051(2) Uani 1 1 d . U . . .
C5 C 0.2851(7) 1.2114(5) -0.2361(5) 0.0499(15) Uani 1 1 d . U . . .
H5 H 0.305716 1.205294 -0.200744 0.060 Uiso 1 1 calc R U . . .
C67 C 0.2362(8) 1.2987(6) -0.2115(6) 0.076(3) Uani 1 1 d . U . . .
H67A H 0.184378 1.296178 -0.206134 0.114 Uiso 1 1 calc R U . . .
H67B H 0.244537 1.336638 -0.224261 0.114 Uiso 1 1 calc R U . . .
H67C H 0.272802 1.291899 -0.179099 0.114 Uiso 1 1 calc R U . . .
C66 C 0.2038(8) 1.2659(6) -0.3008(6) 0.072(3) Uani 1 1 d . U . . .
H66A H 0.233400 1.290247 -0.318682 0.108 Uiso 1 1 calc R U . . .
H66B H 0.154718 1.283904 -0.301171 0.108 Uiso 1 1 calc R U . . .
H66C H 0.195335 1.228942 -0.317892 0.108 Uiso 1 1 calc R U . . .
C65 C 0.2336(8) 1.0508(6) 0.2835(6) 0.072(3) Uani 1 1 d . U . . .
H65A H 0.183005 1.048740 0.290997 0.108 Uiso 1 1 calc R U . . .
H65B H 0.241524 1.088680 0.270578 0.108 Uiso 1 1 calc R U . . .
H65C H 0.272372 1.043381 0.314837 0.108 Uiso 1 1 calc R U . . .
C64 C 0.2022(7) 1.0154(6) 0.1920(5) 0.065(2) Uani 1 1 d . U . . .
H64A H 0.235415 1.036657 0.174476 0.097 Uiso 1 1 calc R U . . .
H64B H 0.154673 1.036408 0.189746 0.097 Uiso 1 1 calc R U . . .
H64C H 0.190904 0.978082 0.175869 0.097 Uiso 1 1 calc R U . . .
C63 C 0.5258(8) 0.3817(6) 0.7838(6) 0.072(2) Uani 1 1 d . U . . .
C62 C 0.4262(8) 0.0788(6) 1.2239(6) 0.078(3) Uani 1 1 d . U . . .
H62A H 0.432400 0.050858 1.251587 0.117 Uiso 1 1 calc R U . . .
H62B H 0.457080 0.067563 1.199873 0.117 Uiso 1 1 calc R U . . .
H62C H 0.372564 0.080645 1.205982 0.117 Uiso 1 1 calc R U . . .
C61 C 0.4025(7) 0.1794(5) 1.2406(5) 0.0492(17) Uani 1 1 d . U . . .
H61 H 0.351567 0.173487 1.222353 0.059 Uiso 1 1 calc R U . . .
C60 C 0.4636(6) 0.1940(4) 1.6741(4) 0.0287(16) Uani 1 1 d . U . . .
S6 S 0.26537(15) 0.97061(15) 0.05303(12) 0.0526(9) Uani 1 1 d . . . . .
O6 O 0.5307(4) 0.2121(3) 1.6797(2) 0.0334(16) Uani 1 1 d . . . . .
C6 C 0.2511(8) 0.9046(5) -0.3998(6) 0.0578(18) Uani 1 1 d . U . . .
H6 H 0.282372 0.897790 -0.423264 0.069 Uiso 1 1 calc R U . . .
S7 S 0.24102(14) 0.78956(13) 0.43731(11) 0.0395(7) Uani 1 1 d . . . . .
C9 C 0.3729(8) 0.8834(6) -0.0419(6) 0.071(2) Uani 1 1 d . U . . .
H9A H 0.340950 0.891416 -0.017665 0.106 Uiso 1 1 calc R U . . .
H9B H 0.418124 0.907689 -0.034160 0.106 Uiso 1 1 calc R U . . .
H9C H 0.388495 0.843402 -0.038940 0.106 Uiso 1 1 calc R U . . .
O9 O 0.5662(4) 1.0894(3) -0.3183(3) 0.0322(16) Uani 1 1 d . . . . .
O7 O 0.4176(5) 0.2259(3) 1.2572(4) 0.078(3) Uani 1 1 d . . . . .
C7 C 0.2449(7) 0.8877(6) -0.1019(6) 0.069(2) Uani 1 1 d . U . . .
H7A H 0.228049 0.855960 -0.125255 0.103 Uiso 1 1 calc R U . . .
H7B H 0.219615 0.922703 -0.116597 0.103 Uiso 1 1 calc R U . . .
H7C H 0.231707 0.880060 -0.069033 0.103 Uiso 1 1 calc R U . . .
N8 N 0.1796(7) 0.8977(5) -0.4100(6) 0.075(4) Uani 1 1 d . . . . .
O8 O 0.2783(8) 0.9238(4) -0.3486(5) 0.121(5) Uani 1 1 d . U . . .
C8 C 0.1324(7) 0.6352(6) 0.0354(5) 0.061(2) Uani 1 1 d . U . . .
H8A H 0.172154 0.638853 0.016083 0.092 Uiso 1 1 calc R U . . .
H8B H 0.090812 0.661538 0.021635 0.092 Uiso 1 1 calc R U . . .
H8C H 0.112933 0.596151 0.032544 0.092 Uiso 1 1 calc R U . . .
S8 S 0.40810(15) 0.81119(14) 0.47656(11) 0.0459(7) Uani 1 1 d . . . . .
S9 S 0.40334(14) 0.75541(14) 0.58735(11) 0.0459(8) Uani 1 1 d . . . . .
S10 S 0.23598(16) 0.73001(18) 0.55057(13) 0.0693(12) Uani 1 1 d . . . . .
C10 C 0.1404(8) 0.8842(6) -0.4651(6) 0.075(3) Uani 1 1 d . U . . .
H10A H 0.116173 0.846791 -0.466691 0.112 Uiso 1 1 calc R U . . .
H10B H 0.178095 0.884063 -0.486295 0.112 Uiso 1 1 calc R U . . .
H10C H 0.101664 0.913119 -0.477912 0.112 Uiso 1 1 calc R U . . .
S11 S 0.55724(17) 0.54279(14) 0.57405(11) 0.0490(8) Uani 1 1 d . . . . .
C11 C 0.3554(8) 0.9112(6) -0.1304(6) 0.0562(15) Uani 1 1 d . U . . .
H11 H 0.408112 0.916894 -0.128273 0.067 Uiso 1 1 calc R U . . .
O11 O 0.4687(4) 1.0396(3) -0.2969(3) 0.0315(16) Uani 1 1 d . . . . .
S12 S 0.42304(17) 0.46348(15) 0.54676(13) 0.0554(9) Uani 1 1 d . . . . .
O12 O 0.2991(5) 1.1742(3) -0.2647(4) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.1276(8) 0.9025(6) -0.3844(6) 0.077(3) Uani 1 1 d . U . . .
H12A H 0.084305 0.923580 -0.404720 0.115 Uiso 1 1 calc R U . . .
H12B H 0.148036 0.922989 -0.352519 0.115 Uiso 1 1 calc R U . . .
H12C H 0.110751 0.864632 -0.376588 0.115 Uiso 1 1 calc R U . . .
S13 S 0.42947(16) 0.70167(13) 0.92363(11) 0.0454(7) Uani 1 1 d . . . . .
O13 O 0.1949(4) 1.0442(3) -0.1762(3) 0.0431(19) Uani 1 1 d . . . . .
C13 C 0.4941(6) 1.0003(5) -0.4756(4) 0.0417(19) Uani 1 1 d . U . . .
S14 S 0.56065(16) 0.78387(14) 0.95037(12) 0.0491(8) Uani 1 1 d . . . . .
O14 O 0.4353(4) 0.9066(3) 0.2017(3) 0.0345(16) Uani 1 1 d . . . . .
C14 C 0.4385(6) 0.9843(5) -0.3941(5) 0.0443(16) Uani 1 1 d . U . . .
H14 H 0.407263 0.972509 -0.371896 0.053 Uiso 1 1 calc R U . . .
S15 S 0.40917(18) 0.70494(14) 1.04282(12) 0.0528(8) Uani 1 1 d . . . . .
O15 O 0.2915(5) 0.9227(3) 0.2317(4) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.4942(6) 1.0245(5) -0.3785(5) 0.0420(16) Uani 1 1 d . U . . .
S16 S 0.53702(16) 0.78918(13) 1.07207(11) 0.0419(7) Uani 1 1 d . . . . .
O16 O 0.1848(4) 0.8002(3) 0.3228(3) 0.0437(19) Uani 1 1 d . . . . .
C16 C 0.5116(6) 1.0538(5) -0.3278(5) 0.0403(15) Uani 1 1 d . U . . .
S17 S 0.42464(15) 0.55516(14) 0.97891(11) 0.0475(8) Uani 1 1 d . . . . .
O17 O 0.3457(4) 0.7333(3) 0.2472(3) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.330736 0.724292 0.274970 0.072 Uiso 1 1 d R U . . .
H17B H 0.305516 0.727888 0.222645 0.072 Uiso 1 1 d R U . . .
C17 C 0.2641(6) 1.0595(5) -0.1640(5) 0.0404(14) Uani 1 1 d . U . . .
S18 S 0.25383(14) 0.55275(13) 0.94180(10) 0.0380(6) Uani 1 1 d . . . . .
O18 O 0.5816(4) 0.5981(3) 0.6766(3) 0.0427(19) Uani 1 1 d . . . . .
C18 C 0.3056(6) 1.0578(5) -0.1085(5) 0.0414(14) Uani 1 1 d . U . . .
S19 S 0.24424(16) 0.49559(17) 1.05683(13) 0.0609(10) Uani 1 1 d . . . . .
O19 O 0.4803(4) 0.5591(3) 0.7013(3) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.3784(6) 1.0750(5) -0.0907(5) 0.0430(15) Uani 1 1 d . U . . .
H19 H 0.408233 1.087877 -0.113447 0.052 Uiso 1 1 calc R U . . .
S20 S 0.41440(15) 0.51002(14) 1.09063(11) 0.0474(8) Uani 1 1 d . . . . .
O20 O 0.3744(4) 0.6560(3) 0.7032(3) 0.0399(18) Uani 1 1 d . . . . .
C20 C 0.3364(6) 1.0358(5) -0.0101(5) 0.0421(15) Uani 1 1 d . U . . .
S21 S 0.26722(14) 0.29790(12) 1.44263(10) 0.0351(6) Uani 1 1 d . . . . .
O21 O 0.4801(4) 0.6938(3) 0.6810(3) 0.0346(16) Uani 1 1 d . . . . .
C21 C 0.3413(6) 1.0111(5) 0.0367(5) 0.0421(15) Uani 1 1 d . U . . .
S22 S 0.43649(17) 0.31104(17) 1.47746(12) 0.0601(10) Uani 1 1 d . . . . .
O22 O 0.1993(3) 0.5727(3) 0.8297(3) 0.0389(18) Uani 1 1 d . . . . .
C22 C 0.3240(6) 0.9424(5) 0.1104(4) 0.0448(14) Uani 1 1 d . U . . .
H22 H 0.304915 0.914895 0.130086 0.054 Uiso 1 1 calc R U . . .
S23 S 0.27245(15) 0.23326(16) 1.55911(12) 0.0584(10) Uani 1 1 d . . . . .
O23 O 0.3090(4) 0.5508(3) 0.8049(3) 0.0401(18) Uani 1 1 d . . . . .
C23 C 0.3964(6) 0.9614(5) 0.1248(4) 0.0401(14) Uani 1 1 d . U . . .
S24 S 0.43863(15) 0.26417(12) 1.58824(11) 0.0412(7) Uani 1 1 d . . . . .
O24 O 0.4062(4) 0.6465(3) 0.8202(3) 0.0385(17) Uani 1 1 d . . . . .
C24 C 0.4558(6) 0.9425(5) 0.1721(4) 0.0387(13) Uani 1 1 d . U . . .
C25 C 0.2564(6) 0.8115(5) 0.3356(4) 0.0387(13) Uani 1 1 d . U . . .
O25 O 0.5095(4) 0.6839(4) 0.7969(3) 0.047(2) Uani 1 1 d . . . . .
C30 C 0.2839(6) 0.6977(5) 0.6085(4) 0.0415(13) Uani 1 1 d . U . . .
H30 H 0.257606 0.673999 0.627343 0.050 Uiso 1 1 calc R U . . .
O30 O 0.3188(4) 0.3049(4) 1.3049(3) 0.0438(19) Uani 1 1 d . . . . .
C31 C 0.3600(6) 0.7080(5) 0.6250(4) 0.0388(12) Uani 1 1 d . U . . .
O31 O 0.2084(4) 0.3193(3) 1.3310(3) 0.0387(18) Uani 1 1 d . . . . .
C32 C 0.4078(6) 0.6844(5) 0.6732(4) 0.0381(12) Uani 1 1 d . U . . .
O32 O 0.4410(4) 0.1581(3) 1.7038(3) 0.0346(16) Uani 1 1 d . . . . .
C33 C 0.5225(6) 0.5659(5) 0.6704(5) 0.0399(13) Uani 1 1 d . U . . .
O33 O 0.2708(7) 0.6695(4) 0.1526(5) 0.106(4) Uani 1 1 d . . . . .
C35 C 0.4405(6) 0.4978(5) 0.6086(4) 0.0412(13) Uani 1 1 d . U . . .
H35 H 0.408085 0.491623 0.631487 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5007(6) 0.5322(5) 0.6209(4) 0.0394(13) Uani 1 1 d . U . . .
O34 O 0.2979(11) 0.9210(6) -0.1766(7) 0.180(7) Uani 1 1 d . . . . .
C37 C 0.4650(6) 0.6788(5) 0.8278(4) 0.0372(12) Uani 1 1 d . U . . .
C36 C 0.4960(6) 0.5009(5) 0.5246(4) 0.0396(14) Uani 1 1 d . U . . .
C38 C 0.4859(6) 0.7123(4) 0.8775(4) 0.0360(12) Uani 1 1 d . U . . .
O03A O 0.2917(8) 0.6738(4) 0.3263(5) 0.109(4) Uani 1 1 d . . . . .
C69 C 0.2406(7) 0.6567(5) 0.1041(5) 0.0518(16) Uani 1 1 d . U . . .
H69 H 0.271988 0.653317 0.080242 0.062 Uiso 1 1 calc R U . . .
C72 C 0.3432(7) 0.6626(5) 0.3700(5) 0.0488(14) Uani 1 1 d . U . . .
H72 H 0.395985 0.667874 0.372204 0.059 Uiso 1 1 calc R U . . .
C70 C 0.2366(7) 0.6373(6) 0.4052(5) 0.064(2) Uani 1 1 d . U . . .
H70A H 0.209652 0.672095 0.391687 0.095 Uiso 1 1 calc R U . . .
H70B H 0.228115 0.629492 0.439324 0.095 Uiso 1 1 calc R U . . .
H70C H 0.217473 0.605412 0.382423 0.095 Uiso 1 1 calc R U . . .
C71 C 0.3664(8) 0.6296(6) 0.4590(5) 0.065(2) Uani 1 1 d . U . . .
H71A H 0.386271 0.591015 0.457913 0.098 Uiso 1 1 calc R U . . .
H71B H 0.335443 0.631470 0.484653 0.098 Uiso 1 1 calc R U . . .
H71C H 0.408799 0.656437 0.468099 0.098 Uiso 1 1 calc R U . . .
C68 C 0.1192(8) 0.6559(6) 0.1245(6) 0.069(2) Uani 1 1 d . U . . .
H68A H 0.071878 0.675191 0.108222 0.104 Uiso 1 1 calc R U . . .
H68B H 0.146983 0.678920 0.153111 0.104 Uiso 1 1 calc R U . . .
H68C H 0.107417 0.618725 0.137282 0.104 Uiso 1 1 calc R U . . .
N6 N 0.4517(7) 0.3822(5) 0.7450(5) 0.074(3) Uani 1 1 d . U . . .
N7 N 0.4502(7) 0.1331(5) 1.2447(5) 0.074(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O27 2.497(6) 3_676 ?
Tb1 O3 2.404(6) 3_675 ?
Tb1 O4 2.337(7) . ?
Tb1 O5 2.506(7) . ?
Tb1 O11 2.377(6) . ?
Tb1 O12 2.522(7) . ?
Tb1 O22 2.411(6) 2 ?
Tb1 O32 2.324(6) 1_563 ?
O1 Tb3 2.369(8) . ?
O1 C3 1.090(13) . ?
C1 H1 0.9300 . ?
C1 N3 1.271(14) . ?
C1 O15 1.212(13) . ?
S1 C13 1.764(11) . ?
S1 C14 1.717(12) . ?
N1 C72 1.254(15) . ?
N1 C70 1.450(15) . ?
N1 C71 1.444(16) . ?
Tb2 O2 2.336(7) . ?
Tb2 O26 2.378(6) 1_554 ?
Tb2 O6 2.404(6) 3_667 ?
Tb2 O9 2.465(6) 3_675 ?
Tb2 O14 2.358(6) . ?
Tb2 O15 2.511(7) . ?
Tb2 O17 2.496(7) . ?
Tb2 O31 2.414(6) 2_556 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N6 1.412(15) . ?
O2 C25 1.240(12) . ?
S2 C13 1.771(12) . ?
S2 C15 1.776(11) . ?
C29 C28 1.319(14) . ?
C29 S9 1.759(11) . ?
C29 S10 1.790(10) . ?
O29 Tb4 2.311(7) . ?
O29 C52 1.271(11) . ?
C28 S7 1.753(11) . ?
C28 S8 1.754(10) . ?
O28 Tb3 2.373(6) 3_667 ?
O28 C52 1.282(11) . ?
C27 H27 0.9300 . ?
C27 C26 1.337(14) . ?
C27 S8 1.721(11) . ?
O27 C44 1.264(11) . ?
C26 S7 1.772(10) . ?
C26 C25 1.469(15) . ?
O26 C44 1.258(10) . ?
N2 C8 1.426(16) . ?
N2 C69 1.336(15) . ?
N2 C68 1.367(15) . ?
Tb3 O13 2.389(6) 2_545 ?
Tb3 O19 2.323(7) . ?
Tb3 O20 2.315(6) . ?
Tb3 O23 2.270(7) . ?
Tb3 O24 2.384(6) . ?
N3 C65 1.438(15) . ?
N3 C64 1.408(15) . ?
O3 C24 1.236(11) . ?
C3 H3 0.9300 . ?
C3 N6 1.419(14) . ?
S3 C18 1.763(11) . ?
S3 C20 1.753(12) . ?
C39 H39 0.9300 . ?
C39 S14 1.721(11) . ?
C39 C38 1.343(13) . ?
Tb4 O7 2.367(8) . ?
Tb4 O16 2.376(7) 2_546 ?
Tb4 O18 2.437(7) 3_667 ?
Tb4 O21 2.393(6) 3_667 ?
Tb4 O25 2.303(6) 3_667 ?
Tb4 O30 2.257(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N7 1.457(16) . ?
O4 C17 1.251(12) . ?
S4 C19 1.735(12) . ?
S4 C20 1.756(10) . ?
N4 C9 1.425(17) . ?
N4 C7 1.481(16) . ?
N4 C11 1.214(16) . ?
C49 C48 1.336(14) . ?
C49 S19 1.772(10) . ?
C49 S20 1.764(11) . ?
C48 S17 1.726(10) . ?
C48 S18 1.784(11) . ?
C47 H47 0.9300 . ?
C47 C46 1.345(13) . ?
C47 S17 1.730(11) . ?
C46 C45 1.476(14) . ?
C46 S18 1.769(10) . ?
C45 O22 1.254(11) . ?
C45 O23 1.264(11) . ?
C44 C43 1.485(13) . ?
C43 C42 1.312(13) . ?
C43 S16 1.758(10) . ?
C42 H42 0.9300 . ?
C42 S15 1.725(11) . ?
C41 C40 1.321(14) . ?
C41 S15 1.738(10) . ?
C41 S16 1.800(10) . ?
C40 S13 1.776(11) . ?
C40 S14 1.770(10) . ?
S5 C21 1.750(11) . ?
S5 C23 1.751(11) . ?
C59 C58 1.321(13) . ?
C59 C60 1.500(12) . ?
C59 S24 1.742(10) . ?
C58 H58 0.9300 . ?
C58 S23 1.740(10) . ?
C57 C56 1.315(13) . ?
C57 S23 1.783(10) . ?
C57 S24 1.749(10) . ?
C56 S21 1.762(10) . ?
C56 S22 1.750(10) . ?
C55 H55 0.9300 . ?
C55 C54 1.324(13) . ?
C55 S22 1.723(11) . ?
C54 C53 1.486(13) . ?
C54 S21 1.760(10) . ?
C53 O30 1.251(11) . ?
C53 O31 1.249(11) . ?
C52 C51 1.473(14) . ?
C51 C50 1.316(13) . ?
C51 S20 1.748(10) . ?
C50 H50 0.9300 . ?
C50 S19 1.724(11) . ?
O5 H5A 0.8711 . ?
O5 H5B 0.8704 . ?
N5 C5 1.272(14) . ?
N5 C67 1.371(15) . ?
N5 C66 1.448(15) . ?
C5 H5 0.9300 . ?
C5 O12 1.202(13) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C63 N6 1.468(17) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 N7 1.392(15) . ?
C61 H61 0.9300 . ?
C61 O7 1.167(13) . ?
C61 N7 1.350(14) . ?
C60 O6 1.235(11) . ?
C60 O32 1.262(10) . ?
S6 C21 1.766(11) . ?
S6 C22 1.752(11) . ?
C6 H6 0.9300 . ?
C6 N8 1.241(15) . ?
C6 O8 1.397(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O9 C16 1.249(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N8 C10 1.493(18) . ?
N8 C12 1.260(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
S9 C31 1.762(11) . ?
S10 C30 1.735(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
S11 C34 1.770(11) . ?
S11 C36 1.778(11) . ?
C11 H11 0.9300 . ?
C11 O34 1.417(19) . ?
O11 C16 1.275(11) . ?
S12 C35 1.774(11) . ?
S12 C36 1.756(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
S13 C38 1.753(10) . ?
O13 C17 1.244(12) . ?
C13 C13 1.35(2) 3_674 ?
O14 C24 1.246(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(14) . ?
C15 C16 1.463(15) . ?
O16 C25 1.262(11) . ?
O17 H17A 0.8555 . ?
O17 H17B 0.8553 . ?
C17 C18 1.480(16) . ?
O18 C33 1.261(12) . ?
C18 C19 1.327(14) . ?
O19 C33 1.231(12) . ?
C19 H19 0.9300 . ?
O20 C32 1.269(12) . ?
C20 C21 1.340(15) . ?
O21 C32 1.266(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.323(13) . ?
C23 C24 1.501(15) . ?
O24 C37 1.257(12) . ?
O25 C37 1.259(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.338(13) . ?
C31 C32 1.463(14) . ?
C33 C34 1.491(15) . ?
O33 C69 1.301(16) . ?
C35 H35 0.9300 . ?
C35 C34 1.308(14) . ?
C37 C38 1.492(14) . ?
C36 C36 1.34(2) 3_666 ?
O03A C72 1.322(16) . ?
C69 H69 0.9300 . ?
C72 H72 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 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
O27 Tb1 O5 137.3(2) 3_676 . ?
O27 Tb1 O12 73.5(3) 3_676 . ?
O3 Tb1 O27 73.3(2) 3_675 3_676 ?
O3 Tb1 O5 71.6(2) 3_675 . ?
O3 Tb1 O12 141.8(3) 3_675 . ?
O3 Tb1 O22 141.4(2) 3_675 2 ?
O4 Tb1 O27 79.7(2) . 3_676 ?
O4 Tb1 O3 83.8(2) . 3_675 ?
O4 Tb1 O5 73.2(3) . . ?
O4 Tb1 O11 144.5(2) . . ?
O4 Tb1 O12 72.1(3) . . ?
O4 Tb1 O22 95.9(2) . 2 ?
O5 Tb1 O12 125.6(3) . . ?
O11 Tb1 O27 124.9(2) . 3_676 ?
O11 Tb1 O3 80.6(2) . 3_675 ?
O11 Tb1 O5 71.7(2) . . ?
O11 Tb1 O12 135.0(3) . . ?
O11 Tb1 O22 77.6(2) . 2 ?
O22 Tb1 O27 144.9(2) 2 3_676 ?
O22 Tb1 O5 71.4(2) 2 . ?
O22 Tb1 O12 72.0(3) 2 . ?
O32 Tb1 O27 80.1(2) 1_563 3_676 ?
O32 Tb1 O3 120.0(2) 1_563 3_675 ?
O32 Tb1 O4 142.1(2) 1_563 . ?
O32 Tb1 O5 139.4(3) 1_563 . ?
O32 Tb1 O11 72.4(2) 1_563 . ?
O32 Tb1 O12 71.6(3) 1_563 . ?
O32 Tb1 O22 82.9(2) 1_563 2 ?
C3 O1 Tb3 151.4(11) . . ?
N3 C1 H1 116.1 . . ?
O15 C1 H1 116.1 . . ?
O15 C1 N3 127.7(13) . . ?
C14 S1 C13 95.5(5) . . ?
C72 N1 C70 120.7(13) . . ?
C72 N1 C71 126.2(13) . . ?
C71 N1 C70 113.1(12) . . ?
O2 Tb2 O26 146.3(2) . 1_554 ?
O2 Tb2 O6 83.6(2) . 3_667 ?
O2 Tb2 O9 79.3(2) . 3_675 ?
O2 Tb2 O14 142.4(2) . . ?
O2 Tb2 O15 73.0(3) . . ?
O2 Tb2 O17 73.9(3) . . ?
O2 Tb2 O31 96.8(2) . 2_556 ?
O26 Tb2 O6 80.3(2) 1_554 3_667 ?
O26 Tb2 O9 123.0(2) 1_554 3_675 ?
O26 Tb2 O15 133.8(3) 1_554 . ?
O26 Tb2 O17 72.9(2) 1_554 . ?
O26 Tb2 O31 78.1(2) 1_554 2_556 ?
O6 Tb2 O9 73.0(2) 3_667 3_675 ?
O6 Tb2 O15 142.6(3) 3_667 . ?
O6 Tb2 O17 71.3(2) 3_667 . ?
O6 Tb2 O31 140.9(2) 3_667 2_556 ?
O9 Tb2 O15 74.2(2) 3_675 . ?
O9 Tb2 O17 137.1(3) 3_675 . ?
O14 Tb2 O26 70.9(2) . 1_554 ?
O14 Tb2 O6 118.5(2) . 3_667 ?
O14 Tb2 O9 79.2(2) . 3_675 ?
O14 Tb2 O15 71.6(3) . . ?
O14 Tb2 O17 139.7(2) . . ?
O14 Tb2 O31 84.3(2) . 2_556 ?
O17 Tb2 O15 126.4(2) . . ?
O31 Tb2 O9 145.7(2) 2_556 3_675 ?
O31 Tb2 O15 72.2(3) 2_556 . ?
O31 Tb2 O17 71.3(3) 2_556 . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C2 H2A 109.5 . . ?
N6 C2 H2B 109.5 . . ?
N6 C2 H2C 109.5 . . ?
C25 O2 Tb2 165.7(7) . . ?
C13 S2 C15 94.9(5) . . ?
C28 C29 S9 124.2(8) . . ?
C28 C29 S10 123.0(9) . . ?
S9 C29 S10 112.8(6) . . ?
C52 O29 Tb4 137.9(7) . . ?
C29 C28 S7 125.0(8) . . ?
C29 C28 S8 120.8(8) . . ?
S7 C28 S8 114.2(6) . . ?
C52 O28 Tb3 140.9(7) . 3_667 ?
C26 C27 H27 120.3 . . ?
C26 C27 S8 119.3(9) . . ?
S8 C27 H27 120.3 . . ?
C44 O27 Tb1 134.2(6) . 3_676 ?
C27 C26 S7 115.5(9) . . ?
C27 C26 C25 125.4(10) . . ?
C25 C26 S7 119.1(8) . . ?
C44 O26 Tb2 138.3(6) . 1_556 ?
C69 N2 C8 118.1(12) . . ?
C69 N2 C68 118.8(13) . . ?
C68 N2 C8 123.0(11) . . ?
O1 Tb3 O28 73.0(3) . 3_667 ?
O1 Tb3 O13 78.4(3) . 2_545 ?
O1 Tb3 O24 132.8(3) . . ?
O28 Tb3 O13 147.0(2) 3_667 2_545 ?
O28 Tb3 O24 73.5(2) 3_667 . ?
O19 Tb3 O1 78.9(3) . . ?
O19 Tb3 O28 78.4(2) . 3_667 ?
O19 Tb3 O13 80.3(2) . 2_545 ?
O19 Tb3 O24 124.8(2) . . ?
O20 Tb3 O1 147.5(3) . . ?
O20 Tb3 O28 123.7(2) . 3_667 ?
O20 Tb3 O13 75.3(3) . 2_545 ?
O20 Tb3 O19 78.1(3) . . ?
O20 Tb3 O24 79.6(3) . . ?
O23 Tb3 O1 79.8(3) . . ?
O23 Tb3 O28 98.0(2) . 3_667 ?
O23 Tb3 O13 92.8(2) . 2_545 ?
O23 Tb3 O19 158.5(3) . . ?
O23 Tb3 O20 120.0(3) . . ?
O23 Tb3 O24 73.0(2) . . ?
O24 Tb3 O13 139.5(2) . 2_545 ?
C1 N3 C65 118.9(12) . . ?
C1 N3 C64 119.6(11) . . ?
C64 N3 C65 121.5(10) . . ?
C24 O3 Tb1 110.1(7) . 3_675 ?
O1 C3 H3 116.4 . . ?
O1 C3 N6 127.2(13) . . ?
N6 C3 H3 116.4 . . ?
C20 S3 C18 94.0(5) . . ?
S14 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 S14 119.0(8) . . ?
O29 Tb4 O7 147.1(3) . . ?
O29 Tb4 O16 74.8(3) . 2_546 ?
O29 Tb4 O18 79.3(3) . 3_667 ?
O29 Tb4 O21 125.3(2) . 3_667 ?
O7 Tb4 O16 78.1(3) . 2_546 ?
O7 Tb4 O18 133.5(3) . 3_667 ?
O7 Tb4 O21 73.0(3) . 3_667 ?
O16 Tb4 O18 139.9(2) 2_546 3_667 ?
O16 Tb4 O21 147.3(2) 2_546 3_667 ?
O21 Tb4 O18 72.7(2) 3_667 3_667 ?
O25 Tb4 O29 78.6(3) 3_667 . ?
O25 Tb4 O7 79.1(3) 3_667 . ?
O25 Tb4 O16 81.1(2) 3_667 2_546 ?
O25 Tb4 O18 123.1(3) 3_667 3_667 ?
O25 Tb4 O21 78.9(2) 3_667 3_667 ?
O30 Tb4 O29 118.7(3) . . ?
O30 Tb4 O7 80.5(3) . . ?
O30 Tb4 O16 92.5(2) . 2_546 ?
O30 Tb4 O18 73.8(3) . 3_667 ?
O30 Tb4 O21 97.3(2) . 3_667 ?
O30 Tb4 O25 159.4(3) . 3_667 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
C17 O4 Tb1 164.3(7) . . ?
C19 S4 C20 94.6(5) . . ?
C9 N4 C7 115.1(13) . . ?
C11 N4 C9 127.2(14) . . ?
C11 N4 C7 117.6(14) . . ?
C48 C49 S19 125.8(8) . . ?
C48 C49 S20 120.6(8) . . ?
S20 C49 S19 113.5(6) . . ?
C49 C48 S17 122.4(8) . . ?
C49 C48 S18 122.7(8) . . ?
S17 C48 S18 114.8(6) . . ?
C46 C47 H47 121.0 . . ?
C46 C47 S17 118.1(8) . . ?
S17 C47 H47 121.0 . . ?
C47 C46 C45 124.9(10) . . ?
C47 C46 S18 116.8(8) . . ?
C45 C46 S18 118.3(7) . . ?
O22 C45 C46 116.5(9) . . ?
O22 C45 O23 125.4(10) . . ?
O23 C45 C46 118.1(9) . . ?
O27 C44 C43 117.6(8) . . ?
O26 C44 O27 125.4(9) . . ?
O26 C44 C43 116.9(9) . . ?
C44 C43 S16 118.9(7) . . ?
C42 C43 C44 124.5(9) . . ?
C42 C43 S16 116.6(8) . . ?
C43 C42 H42 120.3 . . ?
C43 C42 S15 119.4(8) . . ?
S15 C42 H42 120.3 . . ?
C40 C41 S15 124.2(9) . . ?
C40 C41 S16 122.9(8) . . ?
S15 C41 S16 112.9(6) . . ?
C41 C40 S13 121.9(8) . . ?
C41 C40 S14 125.3(9) . . ?
S14 C40 S13 112.8(6) . . ?
C21 S5 C23 94.7(5) . . ?
C58 C59 C60 127.9(9) . . ?
C58 C59 S24 117.4(8) . . ?
C60 C59 S24 114.7(7) . . ?
C59 C58 H58 120.8 . . ?
C59 C58 S23 118.4(8) . . ?
S23 C58 H58 120.8 . . ?
C56 C57 S23 124.8(8) . . ?
C56 C57 S24 121.8(8) . . ?
S24 C57 S23 113.3(6) . . ?
C57 C56 S21 126.7(8) . . ?
C57 C56 S22 119.4(8) . . ?
S22 C56 S21 113.8(6) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 S22 118.8(8) . . ?
S22 C55 H55 120.6 . . ?
C55 C54 C53 124.2(9) . . ?
C55 C54 S21 116.5(8) . . ?
C53 C54 S21 119.1(7) . . ?
O30 C53 C54 117.8(9) . . ?
O31 C53 C54 115.6(9) . . ?
O31 C53 O30 126.7(10) . . ?
O29 C52 O28 125.0(10) . . ?
O29 C52 C51 118.3(9) . . ?
O28 C52 C51 116.7(9) . . ?
C52 C51 S20 117.5(7) . . ?
C50 C51 C52 125.3(10) . . ?
C50 C51 S20 117.1(8) . . ?
C51 C50 H50 120.4 . . ?
C51 C50 S19 119.3(8) . . ?
S19 C50 H50 120.4 . . ?
Tb1 O5 H5A 110.5 . . ?
Tb1 O5 H5B 110.2 . . ?
H5A O5 H5B 103.5 . . ?
C5 N5 C67 124.5(12) . . ?
C5 N5 C66 117.9(11) . . ?
C67 N5 C66 117.5(10) . . ?
N5 C5 H5 115.4 . . ?
O12 C5 N5 129.3(13) . . ?
O12 C5 H5 115.4 . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C65 H65A 109.5 . . ?
N3 C65 H65B 109.5 . . ?
N3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
O7 C61 H61 116.1 . . ?
O7 C61 N7 127.7(12) . . ?
N7 C61 H61 116.1 . . ?
O6 C60 C59 117.8(8) . . ?
O6 C60 O32 125.4(9) . . ?
O32 C60 C59 116.8(8) . . ?
C22 S6 C21 94.1(5) . . ?
C60 O6 Tb2 110.9(6) . 3_667 ?
N8 C6 H6 124.4 . . ?
N8 C6 O8 111.1(14) . . ?
O8 C6 H6 124.4 . . ?
C28 S7 C26 94.7(5) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 O9 Tb2 137.1(7) . 3_675 ?
C61 O7 Tb4 153.4(9) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 N8 C10 117.6(14) . . ?
C6 N8 C12 134.7(17) . . ?
C12 N8 C10 107.6(12) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 S8 C28 94.7(5) . . ?
C29 S9 C31 95.4(5) . . ?
C30 S10 C29 95.6(5) . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C34 S11 C36 95.0(5) . . ?
N4 C11 H11 122.8 . . ?
N4 C11 O34 114.3(14) . . ?
O34 C11 H11 122.8 . . ?
C16 O11 Tb1 136.1(6) . . ?
C36 S12 C35 95.5(5) . . ?
C5 O12 Tb1 131.2(9) . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
N8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 S13 C40 95.5(5) . . ?
C17 O13 Tb3 123.9(7) . 2 ?
S1 C13 S2 113.9(6) . . ?
C13 C13 S1 122.9(12) 3_674 . ?
C13 C13 S2 123.2(12) 3_674 . ?
C39 S14 C40 95.4(5) . . ?
C24 O14 Tb2 173.3(7) . . ?
S1 C14 H14 120.4 . . ?
C15 C14 S1 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C42 S15 C41 96.0(5) . . ?
C1 O15 Tb2 131.7(9) . . ?
C14 C15 S2 115.9(9) . . ?
C14 C15 C16 125.7(10) . . ?
C16 C15 S2 118.4(8) . . ?
C43 S16 C41 94.8(5) . . ?
C25 O16 Tb4 126.8(7) . 2_556 ?
O9 C16 O11 125.8(11) . . ?
O9 C16 C15 118.7(10) . . ?
O11 C16 C15 115.5(10) . . ?
C48 S17 C47 95.0(5) . . ?
Tb2 O17 H17A 109.5 . . ?
Tb2 O17 H17B 109.5 . . ?
H17A O17 H17B 104.3 . . ?
O4 C17 C18 116.4(10) . . ?
O13 C17 O4 124.4(11) . . ?
O13 C17 C18 119.2(10) . . ?
C46 S18 C48 93.1(5) . . ?
C33 O18 Tb4 117.1(7) . 3_667 ?
C17 C18 S3 118.5(8) . . ?
C19 C18 S3 117.0(9) . . ?
C19 C18 C17 124.4(10) . . ?
C50 S19 C49 93.9(5) . . ?
C33 O19 Tb3 164.0(8) . . ?
S4 C19 H19 121.0 . . ?
C18 C19 S4 117.9(9) . . ?
C18 C19 H19 121.0 . . ?
C51 S20 C49 94.4(5) . . ?
C32 O20 Tb3 139.5(7) . . ?
S3 C20 S4 113.8(6) . . ?
C21 C20 S3 125.7(9) . . ?
C21 C20 S4 120.5(9) . . ?
C54 S21 C56 93.9(5) . . ?
C32 O21 Tb4 138.9(7) . 3_667 ?
S5 C21 S6 114.6(6) . . ?
C20 C21 S5 121.8(8) . . ?
C20 C21 S6 123.5(9) . . ?
C55 S22 C56 94.4(5) . . ?
C45 O22 Tb1 130.2(7) . 2_545 ?
S6 C22 H22 120.9 . . ?
C23 C22 S6 118.1(9) . . ?
C23 C22 H22 120.9 . . ?
C58 S23 C57 94.2(5) . . ?
C45 O23 Tb3 155.5(7) . . ?
C22 C23 S5 117.6(9) . . ?
C22 C23 C24 126.4(10) . . ?
C24 C23 S5 116.0(7) . . ?
C59 S24 C57 95.3(5) . . ?
C37 O24 Tb3 118.2(6) . . ?
O3 C24 O14 124.1(11) . . ?
O3 C24 C23 118.3(9) . . ?
O14 C24 C23 117.6(9) . . ?
O2 C25 C26 118.2(9) . . ?
O2 C25 O16 123.4(11) . . ?
O16 C25 C26 118.4(10) . . ?
C37 O25 Tb4 167.2(7) . 3_667 ?
S10 C30 H30 121.2 . . ?
C31 C30 S10 117.7(8) . . ?
C31 C30 H30 121.2 . . ?
C53 O30 Tb4 159.1(7) . . ?
C30 C31 S9 117.4(8) . . ?
C30 C31 C32 123.9(10) . . ?
C32 C31 S9 118.6(8) . . ?
C53 O31 Tb2 128.6(7) . 2_546 ?
O20 C32 C31 118.2(9) . . ?
O21 C32 O20 125.6(10) . . ?
O21 C32 C31 116.1(9) . . ?
C60 O32 Tb1 175.2(7) . 1_547 ?
O18 C33 C34 117.6(10) . . ?
O19 C33 O18 126.7(11) . . ?
O19 C33 C34 115.7(10) . . ?
S12 C35 H35 121.3 . . ?
C34 C35 S12 117.4(9) . . ?
C34 C35 H35 121.3 . . ?
C33 C34 S11 117.5(8) . . ?
C35 C34 S11 117.9(9) . . ?
C35 C34 C33 124.5(10) . . ?
O24 C37 O25 124.6(10) . . ?
O24 C37 C38 118.6(9) . . ?
O25 C37 C38 116.8(9) . . ?
S12 C36 S11 113.3(6) . . ?
C36 C36 S11 123.1(11) 3_666 . ?
C36 C36 S12 123.6(12) 3_666 . ?
C39 C38 S13 116.3(8) . . ?
C39 C38 C37 125.8(10) . . ?
C37 C38 S13 117.9(8) . . ?
N2 C69 H69 120.4 . . ?
O33 C69 N2 119.3(14) . . ?
O33 C69 H69 120.4 . . ?
N1 C72 O03A 118.3(13) . . ?
N1 C72 H72 120.9 . . ?
O03A C72 H72 120.9 . . ?
N1 C70 H70A 109.5 . . ?
N1 C70 H70B 109.5 . . ?
N1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N2 C68 H68A 109.5 . . ?
N2 C68 H68B 109.5 . . ?
N2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2 N6 C3 120.4(12) . . ?
C2 N6 C63 114.1(12) . . ?
C3 N6 C63 122.6(12) . . ?
C62 N7 C4 117.0(11) . . ?
C61 N7 C4 119.2(11) . . ?
C61 N7 C62 123.4(12) . . ?

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 O27 C44 O26 -9.4(15) 3_676 . . . ?
Tb1 O27 C44 C43 168.6(6) 3_676 . . . ?
Tb1 O3 C24 O14 7.1(13) 3_675 . . . ?
Tb1 O3 C24 C23 -169.7(8) 3_675 . . . ?
Tb1 O4 C17 O13 -115(2) . . . . ?
Tb1 O4 C17 C18 67(3) . . . . ?
Tb1 O11 C16 O9 53.1(16) . . . . ?
Tb1 O11 C16 C15 -127.4(9) . . . . ?
O1 C3 N6 C2 173.7(15) . . . . ?
O1 C3 N6 C63 14(2) . . . . ?
S1 C14 C15 S2 1.6(12) . . . . ?
S1 C14 C15 C16 179.4(9) . . . . ?
Tb2 O2 C25 C26 67(3) . . . . ?
Tb2 O2 C25 O16 -116(3) . . . . ?
Tb2 O26 C44 O27 56.1(14) 1_556 . . . ?
Tb2 O26 C44 C43 -121.9(9) 1_556 . . . ?
Tb2 O9 C16 O11 -10.5(17) 3_675 . . . ?
Tb2 O9 C16 C15 170.0(6) 3_675 . . . ?
S2 C15 C16 O9 -3.6(14) . . . . ?
S2 C15 C16 O11 176.9(7) . . . . ?
C29 C28 S7 C26 -167.3(11) . . . . ?
C29 C28 S8 C27 167.2(10) . . . . ?
C29 S9 C31 C30 -7.6(10) . . . . ?
C29 S9 C31 C32 175.2(9) . . . . ?
C29 S10 C30 C31 4.5(10) . . . . ?
O29 C52 C51 C50 -3.0(17) . . . . ?
O29 C52 C51 S20 173.7(8) . . . . ?
C28 C29 S9 C31 -167.2(11) . . . . ?
C28 C29 S10 C30 168.0(10) . . . . ?
O28 C52 C51 C50 174.6(10) . . . . ?
O28 C52 C51 S20 -8.7(13) . . . . ?
C27 C26 S7 C28 -7.3(10) . . . . ?
C27 C26 C25 O2 -4.2(18) . . . . ?
C27 C26 C25 O16 178.6(11) . . . . ?
O27 C44 C43 C42 -178.3(9) . . . . ?
O27 C44 C43 S16 1.3(12) . . . . ?
C26 C27 S8 C28 7.6(10) . . . . ?
O26 C44 C43 C42 -0.2(15) . . . . ?
O26 C44 C43 S16 179.5(7) . . . . ?
Tb3 O1 C3 N6 137.4(16) . . . . ?
Tb3 O28 C52 O29 -5.2(18) 3_667 . . . ?
Tb3 O28 C52 C51 177.5(7) 3_667 . . . ?
Tb3 O13 C17 O4 -20.5(16) 2 . . . ?
Tb3 O13 C17 C18 157.8(7) 2 . . . ?
Tb3 O19 C33 O18 64(3) . . . . ?
Tb3 O19 C33 C34 -116(2) . . . . ?
Tb3 O20 C32 O21 -39.8(18) . . . . ?
Tb3 O20 C32 C31 139.2(9) . . . . ?
Tb3 O24 C37 O25 15.7(14) . . . . ?
Tb3 O24 C37 C38 -162.4(7) . . . . ?
N3 C1 O15 Tb2 169.4(9) . . . . ?
S3 C18 C19 S4 1.8(13) . . . . ?
S3 C20 C21 S5 -179.5(6) . . . . ?
S3 C20 C21 S6 3.9(16) . . . . ?
Tb4 O29 C52 O28 -37.0(17) . . . . ?
Tb4 O29 C52 C51 140.3(8) . . . . ?
Tb4 O16 C25 O2 -16.1(16) 2_556 . . . ?
Tb4 O16 C25 C26 160.9(7) 2_556 . . . ?
Tb4 O18 C33 O19 -16.6(15) 3_667 . . . ?
Tb4 O18 C33 C34 163.5(7) 3_667 . . . ?
Tb4 O21 C32 O20 0.3(18) 3_667 . . . ?
Tb4 O21 C32 C31 -178.7(7) 3_667 . . . ?
Tb4 O25 C37 O24 -64(4) 3_667 . . . ?
Tb4 O25 C37 C38 114(3) 3_667 . . . ?
O4 C17 C18 S3 176.2(8) . . . . ?
O4 C17 C18 C19 0.9(17) . . . . ?
S4 C20 C21 S5 -0.7(15) . . . . ?
S4 C20 C21 S6 -177.4(6) . . . . ?
C49 C48 S17 C47 161.3(10) . . . . ?
C49 C48 S18 C46 -161.9(10) . . . . ?
C48 C49 S19 C50 163.9(10) . . . . ?
C48 C49 S20 C51 -164.7(10) . . . . ?
C47 C46 C45 O22 -163.6(10) . . . . ?
C47 C46 C45 O23 15.7(17) . . . . ?
C47 C46 S18 C48 -7.7(9) . . . . ?
C46 C47 S17 C48 9.5(10) . . . . ?
C46 C45 O22 Tb1 176.3(6) . . . 2_545 ?
C46 C45 O23 Tb3 -78.1(19) . . . . ?
C45 C46 S18 C48 173.9(9) . . . . ?
C44 C43 C42 S15 -178.9(7) . . . . ?
C44 C43 S16 C41 -177.2(8) . . . . ?
C43 C42 S15 C41 -4.7(10) . . . . ?
C42 C43 S16 C41 2.5(9) . . . . ?
C41 C40 S13 C38 -169.5(10) . . . . ?
C41 C40 S14 C39 169.3(10) . . . . ?
C40 C41 S15 C42 -171.9(10) . . . . ?
C40 C41 S16 C43 172.5(10) . . . . ?
C40 S13 C38 C39 -5.7(9) . . . . ?
C40 S13 C38 C37 173.4(8) . . . . ?
S5 C23 C24 O3 -5.2(14) . . . . ?
S5 C23 C24 O14 177.8(8) . . . . ?
C59 C58 S23 C57 7.8(10) . . . . ?
C59 C60 O6 Tb2 -172.6(7) . . . 3_667 ?
C58 C59 C60 O6 179.1(10) . . . . ?
C58 C59 C60 O32 0.0(16) . . . . ?
C58 C59 S24 C57 -6.0(10) . . . . ?
C57 C56 S21 C54 -160.3(11) . . . . ?
C57 C56 S22 C55 160.6(10) . . . . ?
C56 C57 S23 C58 165.8(10) . . . . ?
C56 C57 S24 C59 -166.4(10) . . . . ?
C55 C54 C53 O30 17.5(16) . . . . ?
C55 C54 C53 O31 -161.0(10) . . . . ?
C55 C54 S21 C56 -9.3(9) . . . . ?
C54 C55 S22 C56 9.5(10) . . . . ?
C54 C53 O30 Tb4 -72(2) . . . . ?
C54 C53 O31 Tb2 174.2(6) . . . 2_546 ?
C53 C54 S21 C56 175.4(8) . . . . ?
C52 C51 C50 S19 175.0(8) . . . . ?
C52 C51 S20 C49 176.2(8) . . . . ?
C51 C50 S19 C49 9.2(10) . . . . ?
C50 C51 S20 C49 -6.9(10) . . . . ?
N5 C5 O12 Tb1 169.3(9) . . . . ?
C67 N5 C5 O12 -177.3(13) . . . . ?
C66 N5 C5 O12 8(2) . . . . ?
C60 C59 C58 S23 179.2(8) . . . . ?
C60 C59 S24 C57 173.5(8) . . . . ?
S6 C22 C23 S5 0.7(13) . . . . ?
S6 C22 C23 C24 -179.5(9) . . . . ?
S7 C28 S8 C27 -12.3(7) . . . . ?
S7 C26 C25 O2 174.6(8) . . . . ?
S7 C26 C25 O16 -2.6(15) . . . . ?
C9 N4 C11 O34 -177.4(14) . . . . ?
O7 C61 N7 C4 7(2) . . . . ?
O7 C61 N7 C62 179.1(15) . . . . ?
C7 N4 C11 O34 -0.5(19) . . . . ?
O8 C6 N8 C10 172.8(11) . . . . ?
O8 C6 N8 C12 -2(2) . . . . ?
C8 N2 C69 O33 179.3(11) . . . . ?
S8 C28 S7 C26 12.2(7) . . . . ?
S8 C27 C26 S7 -0.2(13) . . . . ?
S8 C27 C26 C25 178.7(9) . . . . ?
S9 C29 C28 S7 179.2(6) . . . . ?
S9 C29 C28 S8 -0.3(15) . . . . ?
S9 C29 S10 C30 -9.3(7) . . . . ?
S9 C31 C32 O20 171.7(8) . . . . ?
S9 C31 C32 O21 -9.2(14) . . . . ?
S10 C29 C28 S7 2.2(16) . . . . ?
S10 C29 C28 S8 -177.3(6) . . . . ?
S10 C29 S9 C31 10.1(7) . . . . ?
S10 C30 C31 S9 2.1(13) . . . . ?
S10 C30 C31 C32 179.2(9) . . . . ?
S12 C35 C34 S11 1.7(12) . . . . ?
S12 C35 C34 C33 178.1(8) . . . . ?
S13 C40 S14 C39 -9.5(6) . . . . ?
O13 C17 C18 S3 -2.2(15) . . . . ?
O13 C17 C18 C19 -177.5(11) . . . . ?
C13 S1 C14 C15 -5.3(10) . . . . ?
C13 S2 C15 C14 3.1(9) . . . . ?
C13 S2 C15 C16 -174.9(9) . . . . ?
S14 C39 C38 S13 -0.2(12) . . . . ?
S14 C39 C38 C37 -179.3(8) . . . . ?
S14 C40 S13 C38 9.5(6) . . . . ?
C14 S1 C13 S2 7.2(7) . . . . ?
C14 S1 C13 C13 -175.3(13) . . . 3_674 ?
C14 C15 C16 O9 178.6(10) . . . . ?
C14 C15 C16 O11 -0.9(16) . . . . ?
S15 C41 C40 S13 -0.5(14) . . . . ?
S15 C41 C40 S14 -179.2(5) . . . . ?
S15 C41 S16 C43 -5.5(6) . . . . ?
O15 C1 N3 C65 -178.3(12) . . . . ?
O15 C1 N3 C64 3(2) . . . . ?
C15 S2 C13 S1 -6.5(7) . . . . ?
C15 S2 C13 C13 176.0(13) . . . 3_674 ?
S16 C43 C42 S15 1.4(12) . . . . ?
S16 C41 C40 S13 -178.2(5) . . . . ?
S16 C41 C40 S14 3.0(15) . . . . ?
S16 C41 S15 C42 6.0(6) . . . . ?
S17 C48 S18 C46 14.0(7) . . . . ?
S17 C47 C46 C45 177.2(8) . . . . ?
S17 C47 C46 S18 -1.1(12) . . . . ?
C17 C18 C19 S4 177.1(9) . . . . ?
S18 C48 S17 C47 -14.6(7) . . . . ?
S18 C46 C45 O22 14.7(14) . . . . ?
S18 C46 C45 O23 -166.1(8) . . . . ?
O18 C33 C34 S11 -2.6(13) . . . . ?
O18 C33 C34 C35 -178.9(10) . . . . ?
C18 S3 C20 S4 16.0(7) . . . . ?
C18 S3 C20 C21 -165.1(11) . . . . ?
S19 C49 C48 S17 -171.8(6) . . . . ?
S19 C49 C48 S18 3.8(15) . . . . ?
S19 C49 S20 C51 12.6(7) . . . . ?
O19 C33 C34 S11 177.5(8) . . . . ?
O19 C33 C34 C35 1.2(17) . . . . ?
C19 S4 C20 S3 -15.4(7) . . . . ?
C19 S4 C20 C21 165.7(10) . . . . ?
S20 C49 C48 S17 5.2(14) . . . . ?
S20 C49 C48 S18 -179.2(6) . . . . ?
S20 C49 S19 C50 -13.3(7) . . . . ?
S20 C51 C50 S19 -1.7(13) . . . . ?
C20 S3 C18 C17 173.5(9) . . . . ?
C20 S3 C18 C19 -10.9(10) . . . . ?
C20 S4 C19 C18 8.3(10) . . . . ?
S21 C56 S22 C55 -15.4(7) . . . . ?
S21 C54 C53 O30 -167.6(8) . . . . ?
S21 C54 C53 O31 13.9(13) . . . . ?
C21 S5 C23 C22 -6.3(10) . . . . ?
C21 S5 C23 C24 173.8(8) . . . . ?
C21 S6 C22 C23 5.2(10) . . . . ?
S22 C56 S21 C54 15.3(7) . . . . ?
S22 C55 C54 C53 175.0(8) . . . . ?
S22 C55 C54 S21 -0.1(13) . . . . ?
O22 C45 O23 Tb3 101.1(17) . . . . ?
C22 S6 C21 S5 -9.3(7) . . . . ?
C22 S6 C21 C20 167.6(10) . . . . ?
C22 C23 C24 O3 175.0(11) . . . . ?
C22 C23 C24 O14 -2.0(18) . . . . ?
S23 C57 C56 S21 5.4(16) . . . . ?
S23 C57 C56 S22 -169.9(6) . . . . ?
S23 C57 S24 C59 10.9(7) . . . . ?
O23 C45 O22 Tb1 -2.9(16) . . . 2_545 ?
C23 S5 C21 S6 9.6(7) . . . . ?
C23 S5 C21 C20 -167.3(10) . . . . ?
S24 C59 C58 S23 -1.4(12) . . . . ?
S24 C59 C60 O6 -0.3(12) . . . . ?
S24 C59 C60 O32 -179.4(7) . . . . ?
S24 C57 C56 S21 -177.6(6) . . . . ?
S24 C57 C56 S22 7.0(14) . . . . ?
S24 C57 S23 C58 -11.4(7) . . . . ?
O24 C37 C38 C39 -177.8(10) . . . . ?
O24 C37 C38 S13 3.1(13) . . . . ?
C25 C26 S7 C28 173.8(9) . . . . ?
O25 C37 C38 C39 3.9(16) . . . . ?
O25 C37 C38 S13 -175.2(7) . . . . ?
C30 C31 C32 O20 -5.3(17) . . . . ?
C30 C31 C32 O21 173.7(10) . . . . ?
O30 C53 O31 Tb2 -4.2(16) . . . 2_546 ?
O31 C53 O30 Tb4 106.6(19) . . . . ?
O32 C60 O6 Tb2 6.4(13) . . . 3_667 ?
C35 S12 C36 S11 8.8(7) . . . . ?
C35 S12 C36 C36 -169.8(13) . . . 3_666 ?
C34 S11 C36 S12 -8.1(7) . . . . ?
C34 S11 C36 C36 170.5(13) . . . 3_666 ?
C36 S11 C34 C33 -172.6(8) . . . . ?
C36 S11 C34 C35 3.9(10) . . . . ?
C36 S12 C35 C34 -6.5(10) . . . . ?
C38 C39 S14 C40 6.1(10) . . . . ?
C70 N1 C72 O03A -1.1(19) . . . . ?
C71 N1 C72 O03A 179.5(12) . . . . ?
C68 N2 C69 O33 2.4(18) . . . . ?
N7 C61 O7 Tb4 148.6(15) . . . . ?

_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_1-Er
_database_code_depnum_ccdc_archive 'CCDC 2043198'
loop_
_audit_author_name
_audit_author_address
Hujunjie
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 Er4 N4 O30 S24, 4(C3 H7 N O)'
_chemical_formula_sum            'C72 H72 Er4 N8 O34 S24'
_chemical_formula_weight         3031.85
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6348(5)
_cell_length_b                   23.0268(5)
_cell_length_c                   26.0963(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.314(2)
_cell_angle_gamma                90
_cell_volume                     10312.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0840
_cell_measurement_theta_min      3.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58392
_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         3.413
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0894
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  14.00   1.00   14.00    --  -16.10 106.00 -67.00   73
  2  ω    -86.00 -38.00   1.00   14.00    --  -16.10-178.00   0.00   48
  3  ω    -83.00   1.00   1.00   14.00    --  -16.10 -57.00-180.00   84
  4  ω     36.00  89.00   1.00   14.00    --   17.35 178.00 120.00   53
  5  ω    -25.00  26.00   1.00   14.00    --   17.35 -19.00 -90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131245000
_diffrn_orient_matrix_UB_12      0.0136682000
_diffrn_orient_matrix_UB_13      0.0248314000
_diffrn_orient_matrix_UB_21      0.0047783000
_diffrn_orient_matrix_UB_22      0.0264647000
_diffrn_orient_matrix_UB_23      -0.0127922000
_diffrn_orient_matrix_UB_31      -0.0389054000
_diffrn_orient_matrix_UB_32      0.0078614000
_diffrn_orient_matrix_UB_33      -0.0000598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14064
_reflns_number_total             18116
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.740
_refine_diff_density_min         -2.950
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         18116
_refine_ls_number_restraints     5886
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      0.960
_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)+(0.0609P)²+111.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1543
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C23 \\sim C50 \\sim C31 \\sim C15 \\sim C1 \\sim C43 \\sim C30 \\sim
C38 \\sim C39 \\sim C9 \\sim C49 \\sim C37 \\sim C29 \\sim C20 \\sim C10 \\sim
C6 \\sim C24 \\sim C47 \\sim C40 \\sim C3 \\sim C36 \\sim C16 \\sim C19 \\sim
C33 \\sim C48 \\sim C28 \\sim C34 \\sim C11 \\sim C44 \\sim C26 \\sim C17 \\sim
C18 \\sim C12 \\sim C35 \\sim C21 \\sim C46 \\sim C14 \\sim C27 \\sim C5 \\sim
C7 \\sim C25 \\sim C4 \\sim C42 \\sim C2 \\sim C41 \\sim C32 \\sim C45 \\sim
C13 \\sim C56 \\sim C54 \\sim C55 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C61 \\sim C63 \\sim C62 \\sim C64 \\sim C73 \\sim C71 \\sim C72 \\sim C76 \\sim
C74 \\sim C75 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C87 \\sim C86:
within 10A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 10A
Uanis(C57) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(N6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O12(H12A,H12B), O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C48(H48), C28(H28), C11(H11), C17(H17), C21(H21), C14(H14), C7(H7),
 C25(H25), C2(H2), C41(H41), C32(H32), C45(H45), C13(H13), C57(H57), C61(H61),
 C73(H73), C76(H76), C83(H83), C87(H87)
3.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C62(H62A,
 H62B,H62C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Er01 Er 0.60768(2) 0.40945(2) 0.74806(2) 0.02083(11) Uani 1 1 d . . . . .
Er02 Er 0.59371(2) 0.17234(2) 0.24465(2) 0.01950(11) Uani 1 1 d . . . . .
Er03 Er 0.38102(2) 0.33841(2) 0.75114(2) 0.02033(11) Uani 1 1 d . . . . .
Er04 Er 0.39412(2) 0.07259(2) 0.25538(2) 0.01930(11) Uani 1 1 d . . . . .
S1 S 0.73046(13) 0.19993(12) 1.05911(8) 0.0351(6) Uani 1 1 d . . . . .
S20 S 0.23825(13) 0.28976(12) -0.06351(9) 0.0391(6) Uani 1 1 d . . . . .
S9 S 0.25384(13) 0.53742(12) 0.43701(9) 0.0373(6) Uani 1 1 d . . . . .
S5 S 0.45225(15) 0.45450(12) 0.92470(9) 0.0411(6) Uani 1 1 d . . . . .
S11 S 0.74657(13) -0.05425(12) 0.55918(8) 0.0370(6) Uani 1 1 d . . . . .
S7 S 0.42613(14) 0.51323(11) 0.58663(9) 0.0368(6) Uani 1 1 d . . . . .
S19 S 0.40668(14) 0.31002(13) -0.02211(9) 0.0434(7) Uani 1 1 d . . . . .
S21 S 0.53439(15) 0.29029(13) 0.57303(9) 0.0434(7) Uani 1 1 d . . . . .
S3 S 0.55957(15) 0.23523(12) 0.91138(9) 0.0420(6) Uani 1 1 d . . . . .
S12 S 0.57533(14) -0.05478(14) 0.52074(9) 0.0458(7) Uani 1 1 d . . . . .
S23 S 0.42871(16) 0.20055(13) 0.42387(9) 0.0454(7) Uani 1 1 d . . . . .
S10 S 0.41848(15) 0.57104(13) 0.47655(9) 0.0457(7) Uani 1 1 d . . . . .
S13 S 0.58588(15) -0.01050(13) 0.40861(9) 0.0460(7) Uani 1 1 d . . . . .
S17 S 0.40067(14) 0.25469(13) 0.08899(9) 0.0444(7) Uani 1 1 d . . . . .
S8 S 0.26282(15) 0.47297(14) 0.55310(10) 0.0515(8) Uani 1 1 d . . . . .
S6 S 0.57237(16) 0.54594(13) 0.95478(10) 0.0451(7) Uani 1 1 d . . . . .
S15 S 0.55594(16) 0.04367(14) 0.07456(9) 0.0484(7) Uani 1 1 d . . . . .
S2 S 0.55967(16) 0.19027(15) 1.02315(10) 0.0549(8) Uani 1 1 d . . . . .
S22 S 0.40912(18) 0.20299(14) 0.54415(10) 0.0539(8) Uani 1 1 d . . . . .
S4 S 0.72777(15) 0.26266(16) 0.94115(10) 0.0571(9) Uani 1 1 d . . . . .
S16 S 0.42443(17) -0.03861(15) 0.04710(10) 0.0549(8) Uani 1 1 d . . . . .
S18 S 0.23250(15) 0.22966(17) 0.05106(11) 0.0638(10) Uani 1 1 d . . . . .
S14 S 0.75677(16) 0.00286(16) 0.44288(10) 0.0580(9) Uani 1 1 d . . . . .
O8 O 0.5626(4) 0.3414(3) 0.7957(2) 0.0324(15) Uani 1 1 d . . . . .
O11 O 0.4575(3) 0.2904(3) 0.7029(2) 0.0287(14) Uani 1 1 d . . . . .
O23 O 0.6165(4) 0.0898(3) 0.2938(2) 0.0360(15) Uani 1 1 d . . . . .
O20 O 0.3730(4) 0.1545(3) 0.2052(2) 0.0365(15) Uani 1 1 d . . . . .
O2 O 0.4287(4) 0.4059(3) 0.7031(2) 0.0327(15) Uani 1 1 d . . . . .
O5 O 0.5324(3) 0.4581(3) 0.7966(2) 0.0299(14) Uani 1 1 d . . . . .
O21 O 0.5103(4) 0.1837(3) 0.2972(2) 0.0364(16) Uani 1 1 d . . . . .
O24 O 0.5103(3) 0.0542(3) 0.3171(2) 0.0327(14) Uani 1 1 d . . . . .
O17 O 0.6904(3) -0.0514(3) 0.6962(2) 0.0373(16) Uani 1 1 d . . . . .
O9 O 0.4697(3) 0.2898(3) 0.8186(2) 0.0299(14) Uani 1 1 d . . . . .
O19 O 0.4785(3) 0.1924(3) 0.1828(2) 0.0327(14) Uani 1 1 d . . . . .
O27 O 0.5777(4) 0.0994(3) 0.1790(2) 0.0367(15) Uani 1 1 d . . . . .
O1 O 0.5200(3) 0.4594(3) 0.6805(2) 0.0316(14) Uani 1 1 d . . . . .
O26 O 0.4763(4) 0.0593(3) 0.2024(2) 0.0400(17) Uani 1 1 d . . . . .
O10 O 0.5552(3) 0.3391(3) 0.6799(2) 0.0294(14) Uani 1 1 d . . . . .
O14 O 0.6786(4) 0.1937(3) 1.1975(2) 0.0371(16) Uani 1 1 d . . . . .
O13 O 0.7893(3) 0.1793(3) 1.1721(2) 0.0350(15) Uani 1 1 d . . . . .
O31 O 0.3068(4) 0.5783(3) 0.3036(2) 0.0412(17) Uani 1 1 d . . . . .
O29 O 0.2975(4) 0.3284(3) -0.1957(2) 0.0387(17) Uani 1 1 d . . . . .
O6 O 0.4334(3) 0.4091(3) 0.8176(2) 0.0330(15) Uani 1 1 d . . . . .
O30 O 0.1978(3) 0.5451(3) 0.3204(2) 0.0351(15) Uani 1 1 d . . . . .
O28 O 0.1850(3) 0.3010(3) -0.1796(2) 0.0347(15) Uani 1 1 d . . . . .
O16 O 0.8000(3) -0.0740(3) 0.6727(2) 0.0345(15) Uani 1 1 d . . . . .
O12 O 0.3458(4) 0.2353(3) 0.7482(3) 0.0434(17) Uani 1 1 d . . . . .
H12A H 0.327889 0.226881 0.774950 0.065 Uiso 1 1 d R U . . .
H12B H 0.307724 0.229258 0.722000 0.065 Uiso 1 1 d R U . . .
O3 O 0.2909(4) 0.4215(3) 0.7344(3) 0.0468(18) Uani 1 1 d . . . . .
O18 O 0.5798(5) 0.2721(3) 0.2422(4) 0.066(2) Uani 1 1 d . . . . .
O25 O 0.4075(5) -0.0275(3) 0.2602(3) 0.066(2) Uani 1 1 d . . . . .
O7 O 0.6992(5) 0.3266(3) 0.7629(3) 0.0511(19) Uani 1 1 d . . . . .
O4 O 0.6446(4) 0.5131(3) 0.7527(3) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.673382 0.519946 0.731214 0.080 Uiso 1 1 d R U . . .
H4B H 0.673915 0.520337 0.782903 0.080 Uiso 1 1 d R U . . .
C8 C 0.7177(5) 0.1886(4) 1.1629(3) 0.0329(14) Uani 1 1 d . U . . .
C23 C 0.4517(6) 0.4410(4) 0.6737(4) 0.0385(11) Uani 1 1 d . U . . .
C50 C 0.2567(5) 0.3116(4) -0.1653(4) 0.0341(15) Uani 1 1 d . U . . .
C31 C 0.5828(6) 0.0621(5) 0.3234(4) 0.0404(11) Uani 1 1 d . U . . .
C15 C 0.4988(6) 0.3036(4) 0.6716(4) 0.0379(10) Uani 1 1 d . U . . .
C1 C 0.5384(6) 0.3066(5) 0.8248(4) 0.0385(11) Uani 1 1 d . U . . .
C43 C 0.4066(6) 0.1822(5) 0.1751(4) 0.0402(11) Uani 1 1 d . U . . .
C30 C 0.2678(6) 0.5596(4) 0.3341(4) 0.0368(13) Uani 1 1 d . U . . .
O22 O 0.4077(4) 0.1456(3) 0.3199(2) 0.0339(15) Uani 1 1 d . . . . .
C38 C 0.7297(6) -0.0609(4) 0.6624(4) 0.0363(13) Uani 1 1 d . U . . .
C39 C 0.5201(6) 0.0659(5) 0.1716(4) 0.0400(12) Uani 1 1 d . U . . .
C9 C 0.4897(6) 0.4443(4) 0.8267(4) 0.0376(12) Uani 1 1 d . U . . .
C49 C 0.2945(6) 0.3066(4) -0.1090(4) 0.0360(14) Uani 1 1 d . U . . .
C37 C 0.6896(6) -0.0566(4) 0.6066(4) 0.0381(12) Uani 1 1 d . U . . .
C29 C 0.3071(6) 0.5572(4) 0.3904(4) 0.0361(12) Uani 1 1 d . U . . .
C20 C 0.4840(6) 0.2121(5) 0.3770(4) 0.0398(10) Uani 1 1 d . U . . .
C10 C 0.5053(6) 0.4744(4) 0.8778(4) 0.0373(12) Uani 1 1 d . U . . .
C6 C 0.6757(6) 0.1930(4) 1.1074(4) 0.0350(14) Uani 1 1 d . U . . .
C24 C 0.3938(6) 0.4615(4) 0.6260(4) 0.0382(11) Uani 1 1 d . U . . .
C47 C 0.3193(6) 0.2837(4) -0.0095(4) 0.0385(13) Uani 1 1 d . U . . .
C40 C 0.5006(6) 0.0320(5) 0.1214(4) 0.0408(12) Uani 1 1 d . U . . .
C3 C 0.5960(6) 0.2840(4) 0.8714(4) 0.0389(12) Uani 1 1 d . U . . .
C36 C 0.6122(6) -0.0565(4) 0.5877(4) 0.0406(12) Uani 1 1 d . U . . .
H36 H 0.578824 -0.057326 0.610613 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4809(6) 0.2728(4) 0.6204(4) 0.0388(10) Uani 1 1 d . U . . .
C19 C 0.4874(6) 0.2443(5) 0.4736(4) 0.0407(10) Uani 1 1 d . U . . .
C33 C 0.6321(6) 0.0351(5) 0.3713(4) 0.0404(11) Uani 1 1 d . U . . .
C48 C 0.3708(6) 0.3154(4) -0.0892(4) 0.0386(14) Uani 1 1 d . U . . .
H48 H 0.403713 0.324349 -0.111228 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3812(6) 0.5730(4) 0.4094(4) 0.0385(13) Uani 1 1 d . U . . .
H28 H 0.412100 0.584770 0.386849 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6704(6) -0.0204(5) 0.4596(4) 0.0415(12) Uani 1 1 d . U . . .
C11 C 0.5601(6) 0.5153(4) 0.8931(4) 0.0397(12) Uani 1 1 d . U . . .
H11 H 0.591151 0.527068 0.870633 0.048 Uiso 1 1 calc R U . . .
N5 N 0.2398(6) 0.5082(4) 0.7470(4) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.7528(6) 0.2426(4) 0.7464(4) 0.058(3) Uani 1 1 d . . . . .
C44 C 0.3575(6) 0.2071(5) 0.1270(4) 0.0408(12) Uani 1 1 d . U . . .
C26 C 0.3362(6) 0.5367(4) 0.4899(4) 0.0392(12) Uani 1 1 d . U . . .
C17 C 0.4242(6) 0.2339(4) 0.6056(4) 0.0406(10) Uani 1 1 d . U . . .
H17 H 0.392873 0.223596 0.628300 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4787(6) 0.2451(5) 0.5225(4) 0.0407(10) Uani 1 1 d . U . . .
C12 C 0.5051(6) 0.5002(4) 0.9754(4) 0.0385(12) Uani 1 1 d . U . . .
C35 C 0.6658(6) -0.0419(5) 0.5061(4) 0.0400(12) Uani 1 1 d . U . . .
C21 C 0.5414(6) 0.2512(5) 0.3904(4) 0.0416(10) Uani 1 1 d . U . . .
H21 H 0.572886 0.259779 0.367304 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3170(6) 0.2601(5) 0.0366(4) 0.0415(13) Uani 1 1 d . U . . .
C14 C 0.2822(6) 0.4615(5) 0.7624(4) 0.0439(13) Uani 1 1 d . U . . .
H14 H 0.307516 0.459223 0.797830 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3400(6) 0.5115(4) 0.5364(4) 0.0394(12) Uani 1 1 d . U . . .
C5 C 0.6474(6) 0.2096(4) 1.0073(4) 0.0370(13) Uani 1 1 d . U . . .
C7 C 0.5994(6) 0.1893(5) 1.0900(4) 0.0408(14) Uani 1 1 d . U . . .
H7 H 0.567392 0.186254 1.113668 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3208(6) 0.4438(5) 0.6104(4) 0.0414(11) Uani 1 1 d . U . . .
H25 H 0.300692 0.416234 0.629697 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6471(6) 0.2317(4) 0.9605(4) 0.0387(13) Uani 1 1 d . U . . .
C42 C 0.4963(6) 0.0005(5) 0.0250(4) 0.0409(13) Uani 1 1 d . U . . .
C2 C 0.6715(6) 0.2963(5) 0.8855(4) 0.0416(12) Uani 1 1 d . U . . .
H2 H 0.693926 0.322383 0.866087 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4416(6) -0.0050(5) 0.1079(4) 0.0421(12) Uani 1 1 d . U . . .
H41 H 0.409731 -0.012795 0.130920 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7083(6) 0.0412(5) 0.3878(4) 0.0425(12) Uani 1 1 d . U . . .
H32 H 0.735645 0.065720 0.370195 0.051 Uiso 1 1 calc R U . . .
C45 C 0.2815(6) 0.1972(5) 0.1095(4) 0.0436(12) Uani 1 1 d . U . . .
H45 H 0.255037 0.173259 0.128211 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7093(6) 0.2886(5) 0.7336(4) 0.0437(11) Uani 1 1 d . U . . .
H13 H 0.683566 0.292289 0.698351 0.052 Uiso 1 1 calc R U . . .
C56 C 0.7975(7) 0.2354(5) 0.7990(4) 0.0583(19) Uani 1 1 d . U . . .
H56A H 0.803904 0.272279 0.816505 0.087 Uiso 1 1 calc R U . . .
H56B H 0.847702 0.219723 0.798248 0.087 Uiso 1 1 calc R U . . .
H56C H 0.770941 0.209167 0.817511 0.087 Uiso 1 1 calc R U . . .
C54 C 0.1970(7) 0.5133(5) 0.6937(5) 0.060(2) Uani 1 1 d . U . . .
H54A H 0.220536 0.542461 0.676106 0.090 Uiso 1 1 calc R U . . .
H54B H 0.144190 0.524054 0.692937 0.090 Uiso 1 1 calc R U . . .
H54C H 0.197541 0.476698 0.676103 0.090 Uiso 1 1 calc R U . . .
C55 C 0.2358(8) 0.5547(5) 0.7846(5) 0.064(2) Uani 1 1 d . U . . .
H55A H 0.186366 0.553197 0.794174 0.097 Uiso 1 1 calc R U . . .
H55B H 0.241350 0.591668 0.768833 0.097 Uiso 1 1 calc R U . . .
H55C H 0.276926 0.549822 0.815577 0.097 Uiso 1 1 calc R U . . .
S24 S 0.55707(17) 0.28572(14) 0.45061(10) 0.0502(7) Uani 1 1 d . . . . .
N6 N 0.4511(7) -0.1165(5) 0.2469(5) 0.080(3) Uani 1 1 d . U . . .
C57 C 0.4003(7) -0.0715(5) 0.2418(4) 0.0510(13) Uani 1 1 d . U . . .
H57 H 0.351804 -0.078473 0.219638 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5241(8) -0.1153(6) 0.2828(5) 0.075(2) Uani 1 1 d . U . . .
H58A H 0.543779 -0.076294 0.286003 0.112 Uiso 1 1 calc R U . . .
H58B H 0.559757 -0.140093 0.270345 0.112 Uiso 1 1 calc R U . . .
H58C H 0.518430 -0.128741 0.316543 0.112 Uiso 1 1 calc R U . . .
C59 C 0.4313(8) -0.1689(6) 0.2209(5) 0.076(2) Uani 1 1 d . U . . .
H59A H 0.385922 -0.163552 0.192853 0.114 Uiso 1 1 calc R U . . .
H59B H 0.420416 -0.197169 0.245277 0.114 Uiso 1 1 calc R U . . .
H59C H 0.473813 -0.182111 0.206691 0.114 Uiso 1 1 calc R U . . .
C60 C 0.7593(7) 0.1982(5) 0.7083(5) 0.0607(19) Uani 1 1 d . U . . .
H60A H 0.718548 0.203283 0.677195 0.091 Uiso 1 1 calc R U . . .
H60B H 0.754716 0.160593 0.723124 0.091 Uiso 1 1 calc R U . . .
H60C H 0.809025 0.201427 0.699404 0.091 Uiso 1 1 calc R U . . .
N7 N 0.5513(7) 0.3650(4) 0.2544(5) 0.080(4) Uani 1 1 d . . . . .
C61 C 0.5970(6) 0.3195(5) 0.2585(4) 0.0458(11) Uani 1 1 d . U . . .
H61 H 0.648690 0.325119 0.276033 0.055 Uiso 1 1 calc R U . . .
C63 C 0.5726(8) 0.4205(5) 0.2760(5) 0.067(2) Uani 1 1 d . U . . .
H63A H 0.620060 0.417612 0.302685 0.101 Uiso 1 1 calc R U . . .
H63B H 0.531948 0.435374 0.291375 0.101 Uiso 1 1 calc R U . . .
H63C H 0.580120 0.446329 0.248754 0.101 Uiso 1 1 calc R U . . .
C62 C 0.4728(7) 0.3623(6) 0.2208(5) 0.0666(19) Uani 1 1 d . U . . .
H62A H 0.472998 0.378251 0.186890 0.100 Uiso 1 1 calc R U . . .
H62B H 0.437859 0.384294 0.236615 0.100 Uiso 1 1 calc R U . . .
H62C H 0.455866 0.322601 0.216943 0.100 Uiso 1 1 calc R U . . .
C64 C 0.4652(6) 0.1786(5) 0.3277(4) 0.0400(10) Uani 1 1 d . U . . .
N10 N 0.6629(6) 0.3503(4) 1.0880(5) 0.062(3) Uani 1 1 d . . . . .
C73 C 0.7396(7) 0.3418(5) 1.1053(4) 0.0469(15) Uani 1 1 d . U . . .
H73 H 0.771626 0.346517 1.081872 0.056 Uiso 1 1 calc R U . . .
C71 C 0.6315(7) 0.3646(5) 1.0331(4) 0.057(2) Uani 1 1 d . U . . .
H71A H 0.604179 0.400895 1.030735 0.085 Uiso 1 1 calc R U . . .
H71B H 0.596134 0.334579 1.016965 0.085 Uiso 1 1 calc R U . . .
H71C H 0.673235 0.367644 1.015295 0.085 Uiso 1 1 calc R U . . .
O33 O 0.7698(7) 0.3276(4) 1.1518(4) 0.100(4) Uani 1 1 d . . . . .
C72 C 0.6122(8) 0.3446(6) 1.1208(5) 0.065(2) Uani 1 1 d . U . . .
H72A H 0.637722 0.324406 1.152244 0.098 Uiso 1 1 calc R U . . .
H72B H 0.567203 0.322948 1.103104 0.098 Uiso 1 1 calc R U . . .
H72C H 0.596329 0.382350 1.129876 0.098 Uiso 1 1 calc R U . . .
N11 N 0.6792(6) 0.1010(5) 0.5887(5) 0.073(3) Uani 1 1 d . . . . .
C76 C 0.7519(7) 0.0938(5) 0.6024(4) 0.0496(12) Uani 1 1 d . U . . .
H76 H 0.783295 0.101260 0.579000 0.060 Uiso 1 1 calc R U . . .
C74 C 0.6417(7) 0.1155(6) 0.5313(5) 0.0621(18) Uani 1 1 d . U . . .
H74A H 0.681545 0.118688 0.511786 0.093 Uiso 1 1 calc R U . . .
H74B H 0.614238 0.151669 0.529646 0.093 Uiso 1 1 calc R U . . .
H74C H 0.605970 0.085239 0.516388 0.093 Uiso 1 1 calc R U . . .
C75 C 0.6216(7) 0.0966(6) 0.6140(5) 0.0639(19) Uani 1 1 d . U . . .
H75A H 0.641542 0.080414 0.648382 0.096 Uiso 1 1 calc R U . . .
H75B H 0.581419 0.071826 0.594438 0.096 Uiso 1 1 calc R U . . .
H75C H 0.600403 0.134441 0.617400 0.096 Uiso 1 1 calc R U . . .
O34 O 0.7827(8) 0.0752(5) 0.6510(4) 0.110(4) Uani 1 1 d . U . . .
O35 O 0.2924(9) 0.1727(5) -0.1750(5) 0.117(4) Uani 1 1 d . . . . .
C81 C 0.3647(8) 0.1289(6) -0.0400(5) 0.067(2) Uani 1 1 d . U . . .
H81A H 0.333468 0.126111 -0.014418 0.100 Uiso 1 1 calc R U . . .
H81B H 0.402732 0.159114 -0.029832 0.100 Uiso 1 1 calc R U . . .
H81C H 0.390647 0.092622 -0.041875 0.100 Uiso 1 1 calc R U . . .
C82 C 0.2329(7) 0.1362(6) -0.0967(5) 0.066(2) Uani 1 1 d . U . . .
H82A H 0.217878 0.096905 -0.106291 0.099 Uiso 1 1 calc R U . . .
H82B H 0.205855 0.162054 -0.123703 0.099 Uiso 1 1 calc R U . . .
H82C H 0.219720 0.145539 -0.063984 0.099 Uiso 1 1 calc R U . . .
N13 N 0.3151(7) 0.1425(4) -0.0911(5) 0.072(3) Uani 1 1 d . . . . .
C83 C 0.3415(7) 0.1627(5) -0.1293(5) 0.0515(16) Uani 1 1 d . U . . .
H83 H 0.394375 0.170205 -0.124929 0.062 Uiso 1 1 calc R U . . .
N14 N 0.3263(8) 0.3932(5) 0.4085(6) 0.091(4) Uani 1 1 d . . . . .
C84 C 0.3698(7) 0.3821(6) 0.4618(5) 0.0628(18) Uani 1 1 d . U . . .
H84A H 0.390369 0.343302 0.464045 0.094 Uiso 1 1 calc R U . . .
H84B H 0.336040 0.386194 0.485589 0.094 Uiso 1 1 calc R U . . .
H84C H 0.411959 0.409331 0.470954 0.094 Uiso 1 1 calc R U . . .
O36 O 0.3026(12) 0.4199(8) 0.3223(8) 0.202(8) Uani 1 1 d . U . . .
C87 C 0.3594(7) 0.4091(5) 0.3761(5) 0.0512(12) Uani 1 1 d . U . . .
H87 H 0.413064 0.414337 0.382398 0.061 Uiso 1 1 calc R U . . .
C86 C 0.2412(7) 0.3889(6) 0.3984(5) 0.066(2) Uani 1 1 d . U . . .
H86A H 0.225637 0.349360 0.390154 0.099 Uiso 1 1 calc R U . . .
H86B H 0.218082 0.413432 0.369286 0.099 Uiso 1 1 calc R U . . .
H86C H 0.224252 0.400920 0.429156 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 O8 2.256(6) . ?
Er01 O5 2.324(5) . ?
Er01 O1 2.360(6) . ?
Er01 O10 2.426(6) . ?
Er01 O31 2.260(6) 3_666 ?
Er01 O16 2.350(6) 2_656 ?
Er01 O7 2.471(7) . ?
Er01 O4 2.470(7) . ?
Er02 O23 2.277(6) . ?
Er02 O21 2.245(6) . ?
Er02 O19 2.331(6) . ?
Er02 O27 2.369(6) . ?
Er02 O14 2.202(6) 1_554 ?
Er02 O28 2.326(6) 4_666 ?
Er02 O18 2.309(7) . ?
Er03 O11 2.326(5) . ?
Er03 O2 2.277(6) . ?
Er03 O9 2.352(5) . ?
Er03 O13 2.345(6) 4_565 ?
Er03 O29 2.256(6) 1_556 ?
Er03 O6 2.403(6) . ?
Er03 O12 2.451(6) . ?
Er03 O3 2.460(7) . ?
Er04 O20 2.278(6) . ?
Er04 O24 2.334(6) . ?
Er04 O17 2.220(6) 3_656 ?
Er04 O26 2.243(6) . ?
Er04 O30 2.336(5) 2_545 ?
Er04 O25 2.316(7) . ?
Er04 O22 2.352(6) . ?
S1 C6 1.761(9) . ?
S1 C5 1.765(10) . ?
S20 C49 1.758(9) . ?
S20 C47 1.766(10) . ?
S9 C29 1.759(9) . ?
S9 C26 1.757(10) . ?
S5 C10 1.763(9) . ?
S5 C12 1.778(10) . ?
S11 C37 1.765(9) . ?
S11 C35 1.767(10) . ?
S7 C24 1.752(10) . ?
S7 C27 1.764(10) . ?
S19 C47 1.757(10) . ?
S19 C48 1.723(9) . ?
S21 C16 1.767(10) . ?
S21 C18 1.786(10) . ?
S3 C3 1.754(10) . ?
S3 C4 1.766(10) . ?
S12 C36 1.720(9) . ?
S12 C35 1.749(10) . ?
S23 C20 1.752(10) . ?
S23 C19 1.775(10) . ?
S10 C28 1.724(9) . ?
S10 C26 1.757(10) . ?
S13 C33 1.754(10) . ?
S13 C34 1.770(10) . ?
S17 C44 1.764(10) . ?
S17 C46 1.770(10) . ?
S8 C27 1.761(10) . ?
S8 C25 1.739(10) . ?
S6 C11 1.724(10) . ?
S6 C12 1.761(10) . ?
S15 C40 1.753(10) . ?
S15 C42 1.771(10) . ?
S2 C5 1.748(10) . ?
S2 C7 1.725(10) . ?
S22 C17 1.717(10) . ?
S22 C18 1.755(10) . ?
S4 C4 1.765(10) . ?
S4 C2 1.740(10) . ?
S16 C42 1.757(11) . ?
S16 C41 1.727(10) . ?
S18 C46 1.764(10) . ?
S18 C45 1.739(10) . ?
S14 C34 1.761(10) . ?
S14 C32 1.734(10) . ?
O8 C1 1.245(11) . ?
O11 C15 1.250(11) . ?
O23 C31 1.251(11) . ?
O20 C43 1.258(11) . ?
O2 C23 1.244(11) . ?
O5 C9 1.247(11) . ?
O21 C64 1.254(11) . ?
O24 C31 1.265(11) . ?
O17 C38 1.258(11) . ?
O9 C1 1.246(11) . ?
O19 C43 1.259(11) . ?
O27 C39 1.256(12) . ?
O1 C23 1.251(11) . ?
O26 C39 1.244(11) . ?
O10 C15 1.267(11) . ?
O14 C8 1.260(10) . ?
O13 C8 1.249(11) . ?
O31 C30 1.242(11) . ?
O29 C50 1.248(11) . ?
O6 C9 1.261(11) . ?
O30 C30 1.250(11) . ?
O28 C50 1.258(11) . ?
O16 C38 1.244(11) . ?
O12 H12A 0.8526 . ?
O12 H12B 0.8512 . ?
O3 C14 1.210(12) . ?
O18 C61 1.187(13) . ?
O25 C57 1.116(13) . ?
O7 C13 1.203(12) . ?
O4 H4A 0.8528 . ?
O4 H4B 0.8533 . ?
C8 C6 1.472(12) . ?
C23 C24 1.492(13) . ?
C50 C49 1.472(12) . ?
C31 C33 1.486(14) . ?
C15 C16 1.481(13) . ?
C1 C3 1.487(13) . ?
C43 C44 1.469(13) . ?
C30 C29 1.475(13) . ?
O22 C64 1.245(12) . ?
C38 C37 1.469(13) . ?
C39 C40 1.494(14) . ?
C9 C10 1.473(13) . ?
C49 C48 1.340(13) . ?
C37 C36 1.340(13) . ?
C29 C28 1.337(13) . ?
C20 C21 1.341(14) . ?
C20 C64 1.470(14) . ?
C10 C11 1.343(14) . ?
C6 C7 1.320(13) . ?
C24 C25 1.323(13) . ?
C47 C46 1.329(13) . ?
C40 C41 1.329(14) . ?
C3 C2 1.328(13) . ?
C36 H36 0.9300 . ?
C16 C17 1.331(14) . ?
C19 C18 1.321(14) . ?
C19 S24 1.767(10) . ?
C33 C32 1.321(14) . ?
C48 H48 0.9300 . ?
C28 H28 0.9300 . ?
C34 C35 1.330(13) . ?
C11 H11 0.9300 . ?
N5 C14 1.319(13) . ?
N5 C54 1.426(14) . ?
N5 C55 1.466(14) . ?
N2 C13 1.306(13) . ?
N2 C56 1.425(13) . ?
N2 C60 1.449(14) . ?
C44 C45 1.332(14) . ?
C26 C27 1.333(13) . ?
C17 H17 0.9300 . ?
C12 C12 1.336(18) 3_667 ?
C21 H21 0.9300 . ?
C21 S24 1.724(10) . ?
C14 H14 0.9300 . ?
C5 C4 1.322(13) . ?
C7 H7 0.9300 . ?
C25 H25 0.9300 . ?
C42 C42 1.344(18) 3_655 ?
C2 H2 0.9300 . ?
C41 H41 0.9300 . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C13 H13 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N6 C57 1.356(15) . ?
N6 C58 1.407(16) . ?
N6 C59 1.388(16) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N7 C61 1.312(14) . ?
N7 C63 1.412(15) . ?
N7 C62 1.459(16) . ?
C61 H61 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 . ?
N10 C73 1.337(14) . ?
N10 C71 1.449(15) . ?
N10 C72 1.381(15) . ?
C73 H73 0.9300 . ?
C73 O33 1.250(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N11 C76 1.260(14) . ?
N11 C74 1.530(16) . ?
N11 C75 1.336(15) . ?
C76 H76 0.9300 . ?
C76 O34 1.330(14) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
O35 C83 1.323(16) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 N13 1.450(15) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82 N13 1.431(16) . ?
N13 C83 1.279(15) . ?
C83 H83 0.9300 . ?
N14 C84 1.447(17) . ?
N14 C87 1.191(16) . ?
N14 C86 1.465(17) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O36 C87 1.54(2) . ?
C87 H87 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 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
O8 Er01 O5 73.5(2) . . ?
O8 Er01 O1 119.8(2) . . ?
O8 Er01 O10 79.5(2) . . ?
O8 Er01 O31 141.6(2) . 3_666 ?
O8 Er01 O16 83.6(2) . 2_656 ?
O8 Er01 O7 71.2(2) . . ?
O8 Er01 O4 140.1(2) . . ?
O5 Er01 O1 79.3(2) . . ?
O5 Er01 O10 123.6(2) . . ?
O5 Er01 O16 79.0(2) . 2_656 ?
O5 Er01 O7 136.2(2) . . ?
O5 Er01 O4 71.6(2) . . ?
O1 Er01 O10 72.8(2) . . ?
O1 Er01 O7 141.8(2) . . ?
O1 Er01 O4 71.7(2) . . ?
O10 Er01 O7 74.0(2) . . ?
O10 Er01 O4 137.1(2) . . ?
O31 Er01 O5 144.0(2) 3_666 . ?
O31 Er01 O1 84.6(2) 3_666 . ?
O31 Er01 O10 80.8(2) 3_666 . ?
O31 Er01 O16 94.7(2) 3_666 2_656 ?
O31 Er01 O7 71.8(3) 3_666 . ?
O31 Er01 O4 72.8(3) 3_666 . ?
O16 Er01 O1 141.3(2) 2_656 . ?
O16 Er01 O10 145.4(2) 2_656 . ?
O16 Er01 O7 72.1(2) 2_656 . ?
O16 Er01 O4 71.3(2) 2_656 . ?
O4 Er01 O7 125.6(3) . . ?
O23 Er02 O19 124.6(2) . . ?
O23 Er02 O27 78.0(2) . . ?
O23 Er02 O28 75.2(2) . 4_666 ?
O23 Er02 O18 148.2(3) . . ?
O21 Er02 O23 79.0(2) . . ?
O21 Er02 O19 79.1(2) . . ?
O21 Er02 O27 122.6(2) . . ?
O21 Er02 O28 82.7(2) . 4_666 ?
O21 Er02 O18 79.7(3) . . ?
O19 Er02 O27 72.5(2) . . ?
O14 Er02 O23 116.5(2) 1_554 . ?
O14 Er02 O21 160.2(3) 1_554 . ?
O14 Er02 O19 99.5(2) 1_554 . ?
O14 Er02 O27 74.7(2) 1_554 . ?
O14 Er02 O28 89.4(2) 1_554 4_666 ?
O14 Er02 O18 81.0(3) 1_554 . ?
O28 Er02 O19 149.1(2) 4_666 . ?
O28 Er02 O27 138.2(2) 4_666 . ?
O18 Er02 O19 73.4(3) . . ?
O18 Er02 O27 133.7(3) . . ?
O18 Er02 O28 79.0(3) . 4_666 ?
O11 Er03 O9 79.1(2) . . ?
O11 Er03 O13 79.0(2) . 4_565 ?
O11 Er03 O6 122.6(2) . . ?
O11 Er03 O12 72.4(2) . . ?
O11 Er03 O3 134.8(2) . . ?
O2 Er03 O11 72.1(2) . . ?
O2 Er03 O9 118.1(2) . . ?
O2 Er03 O13 84.4(2) . 4_565 ?
O2 Er03 O6 78.8(2) . . ?
O2 Er03 O12 140.1(2) . . ?
O2 Er03 O3 71.1(2) . . ?
O9 Er03 O6 72.7(2) . . ?
O9 Er03 O12 71.5(2) . . ?
O9 Er03 O3 142.6(2) . . ?
O13 Er03 O9 141.3(2) 4_565 . ?
O13 Er03 O6 145.6(2) 4_565 . ?
O13 Er03 O12 71.6(2) 4_565 . ?
O13 Er03 O3 72.1(2) 4_565 . ?
O29 Er03 O11 145.8(2) 1_556 . ?
O29 Er03 O2 141.7(2) 1_556 . ?
O29 Er03 O9 84.7(2) 1_556 . ?
O29 Er03 O13 96.2(2) 1_556 4_565 ?
O29 Er03 O6 79.8(2) 1_556 . ?
O29 Er03 O12 74.0(2) 1_556 . ?
O29 Er03 O3 72.7(2) 1_556 . ?
O6 Er03 O12 137.0(2) . . ?
O6 Er03 O3 74.2(2) . . ?
O12 Er03 O3 126.8(2) . . ?
O20 Er04 O24 123.2(2) . . ?
O20 Er04 O30 75.4(2) . 2_545 ?
O20 Er04 O25 148.9(3) . . ?
O20 Er04 O22 78.3(2) . . ?
O24 Er04 O30 149.6(2) . 2_545 ?
O24 Er04 O22 73.0(2) . . ?
O17 Er04 O20 117.9(2) 3_656 . ?
O17 Er04 O24 99.5(2) 3_656 . ?
O17 Er04 O26 159.3(3) 3_656 . ?
O17 Er04 O30 89.8(2) 3_656 2_545 ?
O17 Er04 O25 79.9(3) 3_656 . ?
O17 Er04 O22 73.7(2) 3_656 . ?
O26 Er04 O20 78.5(2) . . ?
O26 Er04 O24 79.1(2) . . ?
O26 Er04 O30 82.1(2) . 2_545 ?
O26 Er04 O25 80.0(3) . . ?
O26 Er04 O22 124.4(2) . . ?
O30 Er04 O22 137.4(2) 2_545 . ?
O25 Er04 O24 73.8(3) . . ?
O25 Er04 O30 79.6(3) . 2_545 ?
O25 Er04 O22 132.8(3) . . ?
C6 S1 C5 93.7(4) . . ?
C49 S20 C47 94.5(4) . . ?
C26 S9 C29 94.0(5) . . ?
C10 S5 C12 95.2(5) . . ?
C37 S11 C35 93.9(5) . . ?
C24 S7 C27 94.6(5) . . ?
C48 S19 C47 94.7(5) . . ?
C16 S21 C18 95.3(5) . . ?
C3 S3 C4 94.7(5) . . ?
C36 S12 C35 94.3(5) . . ?
C20 S23 C19 95.8(5) . . ?
C28 S10 C26 94.2(5) . . ?
C33 S13 C34 94.3(5) . . ?
C44 S17 C46 95.0(5) . . ?
C25 S8 C27 94.2(5) . . ?
C11 S6 C12 95.3(5) . . ?
C40 S15 C42 95.2(5) . . ?
C7 S2 C5 93.9(5) . . ?
C17 S22 C18 95.8(5) . . ?
C2 S4 C4 94.4(5) . . ?
C41 S16 C42 94.8(5) . . ?
C45 S18 C46 94.9(5) . . ?
C32 S14 C34 94.1(5) . . ?
C1 O8 Er01 175.6(6) . . ?
C15 O11 Er03 137.3(6) . . ?
C31 O23 Er02 136.5(6) . . ?
C43 O20 Er04 137.7(6) . . ?
C23 O2 Er03 175.6(6) . . ?
C9 O5 Er01 136.3(6) . . ?
C64 O21 Er02 167.8(7) . . ?
C31 O24 Er04 139.9(6) . . ?
C38 O17 Er04 155.6(7) . 3_656 ?
C1 O9 Er03 114.1(6) . . ?
C43 O19 Er02 139.3(6) . . ?
C39 O27 Er02 120.3(6) . . ?
C23 O1 Er01 112.7(6) . . ?
C39 O26 Er04 165.1(7) . . ?
C15 O10 Er01 135.0(6) . . ?
C8 O14 Er02 159.0(7) . 1_556 ?
C8 O13 Er03 131.4(6) . 4_666 ?
C30 O31 Er01 165.8(7) . 3_666 ?
C50 O29 Er03 167.2(7) . 1_554 ?
C9 O6 Er03 136.6(6) . . ?
C30 O30 Er04 128.1(6) . 2 ?
C50 O28 Er02 130.7(6) . 4_565 ?
C38 O16 Er01 133.1(6) . 2_646 ?
Er03 O12 H12A 109.5 . . ?
Er03 O12 H12B 109.3 . . ?
H12A O12 H12B 104.4 . . ?
C14 O3 Er03 130.7(7) . . ?
C61 O18 Er02 152.8(8) . . ?
C57 O25 Er04 151.7(9) . . ?
C13 O7 Er01 130.4(7) . . ?
Er01 O4 H4A 109.7 . . ?
Er01 O4 H4B 109.3 . . ?
H4A O4 H4B 104.3 . . ?
O14 C8 C6 117.7(8) . . ?
O13 C8 O14 125.0(8) . . ?
O13 C8 C6 117.3(8) . . ?
O2 C23 O1 124.9(9) . . ?
O2 C23 C24 117.5(9) . . ?
O1 C23 C24 117.6(8) . . ?
O29 C50 O28 124.0(8) . . ?
O29 C50 C49 117.6(9) . . ?
O28 C50 C49 118.3(8) . . ?
O23 C31 O24 127.0(9) . . ?
O23 C31 C33 117.7(9) . . ?
O24 C31 C33 115.3(9) . . ?
O11 C15 O10 126.8(9) . . ?
O11 C15 C16 115.8(9) . . ?
O10 C15 C16 117.3(8) . . ?
O8 C1 O9 125.5(9) . . ?
O8 C1 C3 117.2(9) . . ?
O9 C1 C3 117.3(9) . . ?
O20 C43 O19 126.6(9) . . ?
O20 C43 C44 117.4(9) . . ?
O19 C43 C44 115.9(9) . . ?
O31 C30 O30 124.4(9) . . ?
O31 C30 C29 116.7(9) . . ?
O30 C30 C29 118.8(8) . . ?
C64 O22 Er04 119.8(6) . . ?
O17 C38 C37 117.8(9) . . ?
O16 C38 O17 125.0(9) . . ?
O16 C38 C37 117.2(8) . . ?
O27 C39 C40 118.1(9) . . ?
O26 C39 O27 125.1(9) . . ?
O26 C39 C40 116.8(9) . . ?
O5 C9 O6 127.5(9) . . ?
O5 C9 C10 115.9(9) . . ?
O6 C9 C10 116.6(8) . . ?
C50 C49 S20 119.7(7) . . ?
C48 C49 S20 116.4(7) . . ?
C48 C49 C50 123.9(9) . . ?
C38 C37 S11 118.4(7) . . ?
C36 C37 S11 116.0(7) . . ?
C36 C37 C38 125.5(9) . . ?
C30 C29 S9 119.7(7) . . ?
C28 C29 S9 116.5(7) . . ?
C28 C29 C30 123.7(9) . . ?
C21 C20 S23 115.3(8) . . ?
C21 C20 C64 125.9(9) . . ?
C64 C20 S23 118.8(8) . . ?
C9 C10 S5 119.2(7) . . ?
C11 C10 S5 115.9(7) . . ?
C11 C10 C9 124.8(9) . . ?
C8 C6 S1 118.4(7) . . ?
C7 C6 S1 116.4(7) . . ?
C7 C6 C8 125.1(9) . . ?
C23 C24 S7 116.8(7) . . ?
C25 C24 S7 117.0(8) . . ?
C25 C24 C23 126.2(9) . . ?
S19 C47 S20 114.0(5) . . ?
C46 C47 S20 124.5(8) . . ?
C46 C47 S19 121.4(8) . . ?
C39 C40 S15 118.6(8) . . ?
C41 C40 S15 116.1(8) . . ?
C41 C40 C39 125.2(9) . . ?
C1 C3 S3 115.8(7) . . ?
C2 C3 S3 116.9(8) . . ?
C2 C3 C1 127.3(9) . . ?
S12 C36 H36 120.4 . . ?
C37 C36 S12 119.2(8) . . ?
C37 C36 H36 120.4 . . ?
C15 C16 S21 119.0(7) . . ?
C17 C16 S21 115.8(7) . . ?
C17 C16 C15 125.1(9) . . ?
C18 C19 S23 122.5(8) . . ?
C18 C19 S24 124.4(8) . . ?
S24 C19 S23 113.1(5) . . ?
C31 C33 S13 117.5(7) . . ?
C32 C33 S13 116.8(8) . . ?
C32 C33 C31 125.7(9) . . ?
S19 C48 H48 120.6 . . ?
C49 C48 S19 118.9(7) . . ?
C49 C48 H48 120.6 . . ?
S10 C28 H28 120.6 . . ?
C29 C28 S10 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
S14 C34 S13 113.7(5) . . ?
C35 C34 S13 121.0(8) . . ?
C35 C34 S14 125.3(8) . . ?
S6 C11 H11 120.3 . . ?
C10 C11 S6 119.4(8) . . ?
C10 C11 H11 120.3 . . ?
C14 N5 C54 120.0(10) . . ?
C14 N5 C55 120.1(10) . . ?
C54 N5 C55 119.9(9) . . ?
C13 N2 C56 120.3(10) . . ?
C13 N2 C60 122.0(10) . . ?
C56 N2 C60 117.7(9) . . ?
C43 C44 S17 118.5(8) . . ?
C45 C44 S17 116.4(8) . . ?
C45 C44 C43 125.1(9) . . ?
S10 C26 S9 114.3(5) . . ?
C27 C26 S9 125.3(8) . . ?
C27 C26 S10 120.4(8) . . ?
S22 C17 H17 120.2 . . ?
C16 C17 S22 119.7(8) . . ?
C16 C17 H17 120.2 . . ?
S22 C18 S21 113.0(5) . . ?
C19 C18 S21 123.7(8) . . ?
C19 C18 S22 123.3(8) . . ?
S6 C12 S5 113.6(5) . . ?
C12 C12 S5 123.2(11) 3_667 . ?
C12 C12 S6 123.2(11) 3_667 . ?
S12 C35 S11 114.4(5) . . ?
C34 C35 S11 124.5(8) . . ?
C34 C35 S12 120.9(8) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 S24 120.1(8) . . ?
S24 C21 H21 120.0 . . ?
S18 C46 S17 113.7(5) . . ?
C47 C46 S17 122.3(8) . . ?
C47 C46 S18 124.0(8) . . ?
O3 C14 N5 125.4(10) . . ?
O3 C14 H14 117.3 . . ?
N5 C14 H14 117.3 . . ?
S8 C27 S7 114.2(5) . . ?
C26 C27 S7 121.4(8) . . ?
C26 C27 S8 124.4(8) . . ?
S2 C5 S1 114.2(5) . . ?
C4 C5 S1 125.6(8) . . ?
C4 C5 S2 120.1(8) . . ?
S2 C7 H7 120.3 . . ?
C6 C7 S2 119.4(8) . . ?
C6 C7 H7 120.3 . . ?
S8 C25 H25 120.5 . . ?
C24 C25 S8 118.9(8) . . ?
C24 C25 H25 120.5 . . ?
S4 C4 S3 113.7(5) . . ?
C5 C4 S3 120.3(8) . . ?
C5 C4 S4 126.0(8) . . ?
S16 C42 S15 113.6(5) . . ?
C42 C42 S15 123.1(11) 3_655 . ?
C42 C42 S16 123.3(11) 3_655 . ?
S4 C2 H2 120.7 . . ?
C3 C2 S4 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
S16 C41 H41 120.2 . . ?
C40 C41 S16 119.5(8) . . ?
C40 C41 H41 120.2 . . ?
S14 C32 H32 120.5 . . ?
C33 C32 S14 119.1(8) . . ?
C33 C32 H32 120.5 . . ?
S18 C45 H45 120.5 . . ?
C44 C45 S18 119.0(8) . . ?
C44 C45 H45 120.5 . . ?
O7 C13 N2 126.2(10) . . ?
O7 C13 H13 116.9 . . ?
N2 C13 H13 116.9 . . ?
N2 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
N2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C21 S24 C19 94.7(5) . . ?
C57 N6 C58 122.2(11) . . ?
C57 N6 C59 122.0(12) . . ?
C59 N6 C58 115.5(11) . . ?
O25 C57 N6 130.2(12) . . ?
O25 C57 H57 114.9 . . ?
N6 C57 H57 114.9 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C60 H60A 109.5 . . ?
N2 C60 H60B 109.5 . . ?
N2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 N7 C63 126.1(12) . . ?
C61 N7 C62 119.7(10) . . ?
C63 N7 C62 114.0(10) . . ?
O18 C61 N7 127.2(12) . . ?
O18 C61 H61 116.4 . . ?
N7 C61 H61 116.4 . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O21 C64 C20 117.2(9) . . ?
O22 C64 O21 124.4(9) . . ?
O22 C64 C20 118.3(9) . . ?
C73 N10 C71 119.7(10) . . ?
C73 N10 C72 121.7(12) . . ?
C72 N10 C71 118.6(10) . . ?
N10 C73 H73 118.7 . . ?
O33 C73 N10 122.6(12) . . ?
O33 C73 H73 118.7 . . ?
N10 C71 H71A 109.5 . . ?
N10 C71 H71B 109.5 . . ?
N10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N10 C72 H72A 109.5 . . ?
N10 C72 H72B 109.5 . . ?
N10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 N11 C74 119.1(11) . . ?
C76 N11 C75 133.7(13) . . ?
C75 N11 C74 107.1(11) . . ?
N11 C76 H76 120.8 . . ?
N11 C76 O34 118.5(13) . . ?
O34 C76 H76 120.8 . . ?
N11 C74 H74A 109.5 . . ?
N11 C74 H74B 109.5 . . ?
N11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 H75A 109.5 . . ?
N11 C75 H75B 109.5 . . ?
N11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N13 C81 H81A 109.5 . . ?
N13 C81 H81B 109.5 . . ?
N13 C81 H81C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N13 C82 H82A 109.5 . . ?
N13 C82 H82B 109.5 . . ?
N13 C82 H82C 109.5 . . ?
C82 N13 C81 117.0(11) . . ?
C83 N13 C81 123.0(12) . . ?
C83 N13 C82 119.9(12) . . ?
O35 C83 H83 120.5 . . ?
N13 C83 O35 119.0(12) . . ?
N13 C83 H83 120.5 . . ?
C84 N14 C86 117.1(12) . . ?
C87 N14 C84 119.8(14) . . ?
C87 N14 C86 122.9(14) . . ?
N14 C84 H84A 109.5 . . ?
N14 C84 H84B 109.5 . . ?
N14 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N14 C87 O36 111.9(14) . . ?
N14 C87 H87 124.0 . . ?
O36 C87 H87 124.0 . . ?
N14 C86 H86A 109.5 . . ?
N14 C86 H86B 109.5 . . ?
N14 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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
Er01 O5 C9 O6 -53.1(15) . . . . ?
Er01 O5 C9 C10 129.5(8) . . . . ?
Er01 O1 C23 O2 9.1(12) . . . . ?
Er01 O1 C23 C24 -169.1(7) . . . . ?
Er01 O10 C15 O11 -9.6(16) . . . . ?
Er01 O10 C15 C16 172.7(6) . . . . ?
Er01 O31 C30 O30 -109(3) 3_666 . . . ?
Er01 O31 C30 C29 74(3) 3_666 . . . ?
Er01 O16 C38 O17 2.2(16) 2_646 . . . ?
Er01 O16 C38 C37 -177.4(6) 2_646 . . . ?
Er01 O7 C13 N2 -171.5(8) . . . . ?
Er02 O23 C31 O24 38.0(16) . . . . ?
Er02 O23 C31 C33 -142.0(8) . . . . ?
Er02 O21 C64 O22 -55(4) . . . . ?
Er02 O21 C64 C20 122(3) . . . . ?
Er02 O19 C43 O20 1.9(17) . . . . ?
Er02 O19 C43 C44 179.7(6) . . . . ?
Er02 O27 C39 O26 -14.7(14) . . . . ?
Er02 O27 C39 C40 163.7(7) . . . . ?
Er02 O14 C8 O13 -111.2(17) 1_556 . . . ?
Er02 O14 C8 C6 68(2) 1_556 . . . ?
Er02 O28 C50 O29 -17.3(15) 4_565 . . . ?
Er02 O28 C50 C49 159.6(6) 4_565 . . . ?
Er02 O18 C61 N7 -150.9(14) . . . . ?
Er03 O11 C15 O10 55.4(15) . . . . ?
Er03 O11 C15 C16 -126.9(8) . . . . ?
Er03 O9 C1 O8 -7.2(13) . . . . ?
Er03 O9 C1 C3 171.6(7) . . . . ?
Er03 O13 C8 O14 4.2(15) 4_666 . . . ?
Er03 O13 C8 C6 -174.7(6) 4_666 . . . ?
Er03 O29 C50 O28 -105(3) 1_554 . . . ?
Er03 O29 C50 C49 78(3) 1_554 . . . ?
Er03 O6 C9 O5 10.6(17) . . . . ?
Er03 O6 C9 C10 -172.0(6) . . . . ?
Er03 O3 C14 N5 169.7(8) . . . . ?
Er04 O20 C43 O19 -41.9(16) . . . . ?
Er04 O20 C43 C44 140.5(8) . . . . ?
Er04 O24 C31 O23 5.3(17) . . . . ?
Er04 O24 C31 C33 -174.7(6) . . . . ?
Er04 O17 C38 O16 -101.7(16) 3_656 . . . ?
Er04 O17 C38 C37 77.8(18) 3_656 . . . ?
Er04 O26 C39 O27 55(3) . . . . ?
Er04 O26 C39 C40 -123(2) . . . . ?
Er04 O30 C30 O31 -20.9(15) 2 . . . ?
Er04 O30 C30 C29 156.3(7) 2 . . . ?
Er04 O25 C57 N6 134.4(16) . . . . ?
Er04 O22 C64 O21 14.2(14) . . . . ?
Er04 O22 C64 C20 -163.1(7) . . . . ?
S1 C6 C7 S2 1.0(12) . . . . ?
S1 C5 C4 S3 176.8(6) . . . . ?
S1 C5 C4 S4 -6.3(15) . . . . ?
S20 C49 C48 S19 -0.3(12) . . . . ?
S20 C47 C46 S17 179.3(6) . . . . ?
S20 C47 C46 S18 1.2(15) . . . . ?
S9 C29 C28 S10 1.5(12) . . . . ?
S9 C26 C27 S7 179.7(6) . . . . ?
S9 C26 C27 S8 1.1(14) . . . . ?
S5 C10 C11 S6 -1.8(12) . . . . ?
S11 C37 C36 S12 0.6(12) . . . . ?
S7 C24 C25 S8 -0.4(12) . . . . ?
S19 C47 C46 S17 1.3(14) . . . . ?
S19 C47 C46 S18 -176.8(6) . . . . ?
S21 C16 C17 S22 1.8(12) . . . . ?
S3 C3 C2 S4 1.0(12) . . . . ?
S23 C20 C21 S24 0.5(12) . . . . ?
S23 C20 C64 O21 -173.4(7) . . . . ?
S23 C20 C64 O22 4.1(13) . . . . ?
S23 C19 C18 S21 -177.8(6) . . . . ?
S23 C19 C18 S22 0.5(14) . . . . ?
S23 C19 S24 C21 -9.7(7) . . . . ?
S10 C26 C27 S7 1.7(13) . . . . ?
S10 C26 C27 S8 -176.9(6) . . . . ?
S13 C33 C32 S14 1.9(12) . . . . ?
S13 C34 C35 S11 179.2(6) . . . . ?
S13 C34 C35 S12 -6.2(13) . . . . ?
S17 C44 C45 S18 1.6(12) . . . . ?
S15 C40 C41 S16 0.5(12) . . . . ?
S2 C5 C4 S3 -6.3(13) . . . . ?
S2 C5 C4 S4 170.7(6) . . . . ?
S14 C34 C35 S11 -2.9(15) . . . . ?
S14 C34 C35 S12 171.7(6) . . . . ?
O8 C1 C3 S3 179.8(7) . . . . ?
O8 C1 C3 C2 -0.8(16) . . . . ?
O11 C15 C16 S21 178.1(7) . . . . ?
O11 C15 C16 C17 1.5(15) . . . . ?
O23 C31 C33 S13 -172.9(7) . . . . ?
O23 C31 C33 C32 5.4(16) . . . . ?
O20 C43 C44 S17 171.0(7) . . . . ?
O20 C43 C44 C45 -8.3(16) . . . . ?
O2 C23 C24 S7 177.4(7) . . . . ?
O2 C23 C24 C25 -3.3(16) . . . . ?
O5 C9 C10 S5 -175.9(7) . . . . ?
O5 C9 C10 C11 1.1(15) . . . . ?
O24 C31 C33 S13 7.1(12) . . . . ?
O24 C31 C33 C32 -174.6(10) . . . . ?
O17 C38 C37 S11 166.7(8) . . . . ?
O17 C38 C37 C36 -16.0(16) . . . . ?
O9 C1 C3 S3 1.0(12) . . . . ?
O9 C1 C3 C2 -179.6(10) . . . . ?
O19 C43 C44 S17 -6.9(13) . . . . ?
O19 C43 C44 C45 173.8(10) . . . . ?
O27 C39 C40 S15 -3.1(13) . . . . ?
O27 C39 C40 C41 -179.9(10) . . . . ?
O1 C23 C24 S7 -4.2(12) . . . . ?
O1 C23 C24 C25 175.0(10) . . . . ?
O26 C39 C40 S15 175.4(7) . . . . ?
O26 C39 C40 C41 -1.4(16) . . . . ?
O10 C15 C16 S21 -3.9(13) . . . . ?
O10 C15 C16 C17 179.5(10) . . . . ?
O14 C8 C6 S1 168.1(7) . . . . ?
O14 C8 C6 C7 -15.4(16) . . . . ?
O13 C8 C6 S1 -12.9(13) . . . . ?
O13 C8 C6 C7 163.6(10) . . . . ?
O31 C30 C29 S9 174.5(8) . . . . ?
O31 C30 C29 C28 -1.0(15) . . . . ?
O29 C50 C49 S20 174.0(7) . . . . ?
O29 C50 C49 C48 -4.5(16) . . . . ?
O6 C9 C10 S5 6.4(13) . . . . ?
O6 C9 C10 C11 -176.5(9) . . . . ?
O30 C30 C29 S9 -3.0(13) . . . . ?
O30 C30 C29 C28 -178.4(10) . . . . ?
O28 C50 C49 S20 -3.1(13) . . . . ?
O28 C50 C49 C48 178.4(10) . . . . ?
O16 C38 C37 S11 -13.7(13) . . . . ?
O16 C38 C37 C36 163.5(10) . . . . ?
C8 C6 C7 S2 -175.4(8) . . . . ?
C23 C24 C25 S8 -179.6(8) . . . . ?
C50 C49 C48 S19 178.3(8) . . . . ?
C31 C33 C32 S14 -176.4(8) . . . . ?
C15 C16 C17 S22 178.5(8) . . . . ?
C1 C3 C2 S4 -178.3(8) . . . . ?
C43 C44 C45 S18 -179.1(8) . . . . ?
C30 C29 C28 S10 177.1(8) . . . . ?
C38 C37 C36 S12 -176.8(8) . . . . ?
C39 C40 C41 S16 177.4(8) . . . . ?
C9 C10 C11 S6 -179.0(8) . . . . ?
C49 S20 C47 S19 12.0(7) . . . . ?
C49 S20 C47 C46 -166.2(10) . . . . ?
C37 S11 C35 S12 -14.1(7) . . . . ?
C37 S11 C35 C34 160.9(10) . . . . ?
C29 S9 C26 S10 14.9(6) . . . . ?
C29 S9 C26 C27 -163.2(10) . . . . ?
C20 S23 C19 C18 -170.0(10) . . . . ?
C20 S23 C19 S24 10.1(7) . . . . ?
C20 C21 S24 C19 5.8(10) . . . . ?
C10 S5 C12 S6 6.1(6) . . . . ?
C10 S5 C12 C12 -173.5(13) . . . 3_667 ?
C6 S1 C5 S2 -15.0(6) . . . . ?
C6 S1 C5 C4 162.1(10) . . . . ?
C24 S7 C27 S8 10.3(6) . . . . ?
C24 S7 C27 C26 -168.4(9) . . . . ?
C47 S20 C49 C50 174.2(8) . . . . ?
C47 S20 C49 C48 -7.2(9) . . . . ?
C47 S19 C48 C49 7.6(10) . . . . ?
C40 S15 C42 S16 -8.0(7) . . . . ?
C40 S15 C42 C42 169.8(13) . . . 3_655 ?
C3 S3 C4 S4 -12.3(7) . . . . ?
C3 S3 C4 C5 165.0(9) . . . . ?
C36 S12 C35 S11 14.3(7) . . . . ?
C36 S12 C35 C34 -160.8(10) . . . . ?
C16 S21 C18 S22 -5.3(7) . . . . ?
C16 S21 C18 C19 173.1(10) . . . . ?
C19 S23 C20 C21 -6.5(9) . . . . ?
C19 S23 C20 C64 172.6(8) . . . . ?
C33 S13 C34 S14 -13.5(7) . . . . ?
C33 S13 C34 C35 164.6(9) . . . . ?
C48 S19 C47 S20 -12.1(7) . . . . ?
C48 S19 C47 C46 166.1(9) . . . . ?
C28 S10 C26 S9 -14.3(7) . . . . ?
C28 S10 C26 C27 163.9(9) . . . . ?
C34 S13 C33 C31 -174.4(8) . . . . ?
C34 S13 C33 C32 7.2(9) . . . . ?
C34 S14 C32 C33 -9.9(10) . . . . ?
C11 S6 C12 S5 -6.8(6) . . . . ?
C11 S6 C12 C12 172.8(13) . . . 3_667 ?
C44 S17 C46 S18 10.4(7) . . . . ?
C44 S17 C46 C47 -167.8(10) . . . . ?
C26 S9 C29 C30 174.3(8) . . . . ?
C26 S9 C29 C28 -9.9(9) . . . . ?
C26 S10 C28 C29 7.8(9) . . . . ?
C17 S22 C18 S21 6.0(7) . . . . ?
C17 S22 C18 C19 -172.4(10) . . . . ?
C18 S21 C16 C15 -174.7(8) . . . . ?
C18 S21 C16 C17 2.3(9) . . . . ?
C18 S22 C17 C16 -4.8(10) . . . . ?
C18 C19 S24 C21 170.4(10) . . . . ?
C12 S5 C10 C9 174.6(8) . . . . ?
C12 S5 C10 C11 -2.7(9) . . . . ?
C12 S6 C11 C10 5.3(9) . . . . ?
C35 S11 C37 C38 -174.3(8) . . . . ?
C35 S11 C37 C36 8.2(9) . . . . ?
C35 S12 C36 C37 -9.1(10) . . . . ?
C21 C20 C64 O21 5.6(16) . . . . ?
C21 C20 C64 O22 -176.9(10) . . . . ?
C46 S17 C44 C43 173.4(8) . . . . ?
C46 S17 C44 C45 -7.3(9) . . . . ?
C46 S18 C45 C44 5.1(10) . . . . ?
C27 S7 C24 C23 173.2(8) . . . . ?
C27 S7 C24 C25 -6.1(9) . . . . ?
C27 S8 C25 C24 6.6(10) . . . . ?
C5 S1 C6 C8 -174.7(8) . . . . ?
C5 S1 C6 C7 8.5(9) . . . . ?
C5 S2 C7 C6 -10.1(10) . . . . ?
C7 S2 C5 S1 15.4(7) . . . . ?
C7 S2 C5 C4 -161.8(9) . . . . ?
C25 S8 C27 S7 -10.4(7) . . . . ?
C25 S8 C27 C26 168.3(10) . . . . ?
C4 S3 C3 C1 -173.7(8) . . . . ?
C4 S3 C3 C2 6.9(9) . . . . ?
C4 S4 C2 C3 -8.4(10) . . . . ?
C42 S15 C40 C39 -172.4(8) . . . . ?
C42 S15 C40 C41 4.6(9) . . . . ?
C42 S16 C41 C40 -5.4(10) . . . . ?
C2 S4 C4 S3 12.6(7) . . . . ?
C2 S4 C4 C5 -164.5(10) . . . . ?
C41 S16 C42 S15 8.2(7) . . . . ?
C41 S16 C42 C42 -169.7(13) . . . 3_655 ?
C32 S14 C34 S13 14.2(7) . . . . ?
C32 S14 C34 C35 -163.8(10) . . . . ?
C45 S18 C46 S17 -9.7(7) . . . . ?
C45 S18 C46 C47 168.5(10) . . . . ?
C56 N2 C13 O7 -3.5(18) . . . . ?
C54 N5 C14 O3 2.5(17) . . . . ?
C55 N5 C14 O3 -178.1(11) . . . . ?
S24 C19 C18 S21 2.1(15) . . . . ?
S24 C19 C18 S22 -179.7(6) . . . . ?
C58 N6 C57 O25 6(2) . . . . ?
C59 N6 C57 O25 179.5(14) . . . . ?
C60 N2 C13 O7 178.1(11) . . . . ?
C63 N7 C61 O18 177.3(13) . . . . ?
C62 N7 C61 O18 -9(2) . . . . ?
C64 C20 C21 S24 -178.5(8) . . . . ?
C71 N10 C73 O33 -177.7(11) . . . . ?
C72 N10 C73 O33 0.7(18) . . . . ?
C74 N11 C76 O34 -173.1(11) . . . . ?
C75 N11 C76 O34 4(2) . . . . ?
C81 N13 C83 O35 178.6(12) . . . . ?
C82 N13 C83 O35 -5.9(18) . . . . ?
C84 N14 C87 O36 -178.6(12) . . . . ?
C86 N14 C87 O36 -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.547
