# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e4567a_a
_database_code_depnum_ccdc_archive 'CCDC 2044262'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas-Gruber'
;CNRS 
France
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C182H224Co6N2O46S8,10(C3H7NO) [+ solvent]'
_chemical_formula_sum            'C212 H294 Co6 N12 O56 S8'
_chemical_formula_weight         4516.63

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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8987(5)
_cell_length_b                   21.7263(7)
_cell_length_c                   24.4931(9)
_cell_angle_alpha                103.796(2)
_cell_angle_beta                 91.187(2)
_cell_angle_gamma                104.747(2)
_cell_volume                     6422.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            219110
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             27931
_reflns_number_gt                20786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27931
_refine_ls_number_parameters     1361
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.3748
_refine_ls_wR_factor_gt          0.3418
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_restrained_S_all      1.580
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.032

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
Co1 Co 0.47197(5) 0.74721(3) 0.65438(3) 0.02897(19) Uani 1 1 d D . . . .
Co2 Co 0.50632(5) 0.62543(3) 0.73811(3) 0.03128(19) Uani 1 1 d . . . . .
Co3 Co 0.33112(5) 0.29779(3) 0.32406(3) 0.02714(19) Uani 1 1 d . . . . .
S1 S 0.85212(9) 0.81152(6) 0.75379(5) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.8287(3) 0.75933(16) 0.70176(13) 0.0292(7) Uani 1 1 d . . . . .
O2 O 0.9629(3) 0.84809(17) 0.76715(15) 0.0345(8) Uani 1 1 d . . . . .
C1 C 0.7763(4) 0.8681(2) 0.75158(19) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.6740(4) 0.8512(2) 0.72075(19) 0.0279(9) Uani 1 1 d . . . . .
C3 C 0.6284(4) 0.9050(2) 0.72487(19) 0.0277(9) Uani 1 1 d . . . . .
C4 C 0.6788(4) 0.9683(2) 0.7561(2) 0.0297(10) Uani 1 1 d . . . . .
H4 H 0.6436 1.0020 0.7575 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7794(4) 0.9839(2) 0.7854(2) 0.0334(10) Uani 1 1 d . . . . .
C6 C 0.8264(4) 0.9322(2) 0.7825(2) 0.0311(10) Uani 1 1 d . . . . .
H6 H 0.8948 0.9410 0.8023 0.037 Uiso 1 1 calc R U . . .
O3 O 0.6273(3) 0.79154(15) 0.69145(14) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.8344(4) 1.0546(2) 0.8182(3) 0.0417(13) Uani 1 1 d . . . . .
C8 C 0.7603(7) 1.0815(3) 0.8585(3) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.7450 1.0559 0.8867 0.107 Uiso 1 1 calc R U . . .
H8B H 0.6929 1.0785 0.8375 0.107 Uiso 1 1 calc R U . . .
H8C H 0.7949 1.1276 0.8774 0.107 Uiso 1 1 calc R U . . .
C9 C 0.9417(7) 1.0606(4) 0.8482(4) 0.089(3) Uani 1 1 d . . . . .
H9A H 0.9302 1.0360 0.8772 0.133 Uiso 1 1 calc R U . . .
H9B H 0.9766 1.1070 0.8659 0.133 Uiso 1 1 calc R U . . .
H9C H 0.9877 1.0428 0.8208 0.133 Uiso 1 1 calc R U . . .
C10 C 0.8614(7) 1.0971(3) 0.7752(3) 0.076(2) Uani 1 1 d . . . . .
H10A H 0.9067 1.1408 0.7946 0.115 Uiso 1 1 calc R U . . .
H10B H 0.7946 1.1012 0.7585 0.115 Uiso 1 1 calc R U . . .
H10C H 0.9000 1.0761 0.7455 0.115 Uiso 1 1 calc R U . . .
S2 S 0.50193(9) 0.89802(6) 0.69044(5) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.4744(3) 0.84109(17) 0.64255(14) 0.0323(7) Uani 1 1 d . . . . .
O5 O 0.5073(3) 0.95920(17) 0.67761(15) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.4064(4) 0.8872(2) 0.7401(2) 0.0309(10) Uani 1 1 d . . . . .
C12 C 0.3709(4) 0.8242(2) 0.7514(2) 0.0313(10) Uani 1 1 d . . . . .
C13 C 0.2922(4) 0.8214(3) 0.7912(2) 0.0334(10) Uani 1 1 d . . . . .
C14 C 0.2573(4) 0.8769(3) 0.8175(2) 0.0393(12) Uani 1 1 d . . . . .
H14 H 0.2064 0.8727 0.8448 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2940(5) 0.9374(3) 0.8053(2) 0.0424(13) Uani 1 1 d . . . . .
C16 C 0.3715(4) 0.9406(3) 0.7659(2) 0.0353(11) Uani 1 1 d . . . . .
H16 H 0.4009 0.9813 0.7569 0.042 Uiso 1 1 calc R U . . .
O6 O 0.4059(4) 0.77474(18) 0.72943(17) 0.0469(10) Uani 1 1 d . . . . .
C17 C 0.2535(5) 0.9967(3) 0.8328(3) 0.0490(14) Uani 1 1 d . . . . .
C18 C 0.1700(6) 0.9813(4) 0.8735(3) 0.0607(17) Uani 1 1 d . . . . .
H18A H 0.1078 0.9463 0.8533 0.091 Uiso 1 1 calc R U . . .
H18B H 0.1469 1.0209 0.8901 0.091 Uiso 1 1 calc R U . . .
H18C H 0.2011 0.9669 0.9035 0.091 Uiso 1 1 calc R U . . .
C19 C 0.2013(9) 1.0189(5) 0.7870(4) 0.102(4) Uani 1 1 d . . . . .
H19A H 0.2574 1.0436 0.7682 0.152 Uiso 1 1 calc R U . . .
H19B H 0.1560 1.0470 0.8042 0.152 Uiso 1 1 calc R U . . .
H19C H 0.1569 0.9802 0.7593 0.152 Uiso 1 1 calc R U . . .
C20 C 0.3503(6) 1.0522(3) 0.8648(4) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.3805 1.0384 0.8954 0.125 Uiso 1 1 calc R U . . .
H20B H 0.3267 1.0918 0.8806 0.125 Uiso 1 1 calc R U . . .
H20C H 0.4053 1.0618 0.8388 0.125 Uiso 1 1 calc R U . . .
S3 S 0.23366(10) 0.74837(7) 0.81124(6) 0.0356(3) Uani 1 1 d . . . . .
O7 O 0.2067(3) 0.6945(2) 0.76201(18) 0.0496(10) Uani 1 1 d . . . . .
O8 O 0.1472(3) 0.7614(2) 0.84566(18) 0.0489(10) Uani 1 1 d . . . . .
C21 C 0.3324(4) 0.7377(3) 0.8565(2) 0.0351(11) Uani 1 1 d . . . . .
C22 C 0.4080(4) 0.7012(3) 0.8366(2) 0.0371(11) Uani 1 1 d . . . . .
C23 C 0.4748(4) 0.6934(3) 0.8800(2) 0.0343(11) Uani 1 1 d . . . . .
C24 C 0.4692(4) 0.7214(3) 0.9366(2) 0.0413(12) Uani 1 1 d . . . . .
H24 H 0.5162 0.7150 0.9639 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3974(5) 0.7583(3) 0.9550(2) 0.0458(14) Uani 1 1 d . . . . .
C26 C 0.3290(4) 0.7650(3) 0.9130(2) 0.0431(13) Uani 1 1 d . . . . .
H26 H 0.2781 0.7895 0.9239 0.052 Uiso 1 1 calc R U . . .
O9 O 0.4100(4) 0.6745(3) 0.78291(18) 0.0732(17) Uani 1 1 d . . . . .
C27 C 0.3922(7) 0.7909(4) 1.0173(3) 0.068(2) Uani 1 1 d . . . . .
C28 C 0.4690(9) 0.7750(5) 1.0553(3) 0.093(3) Uani 1 1 d . . . . .
H28A H 0.4483 0.7276 1.0524 0.139 Uiso 1 1 calc R U . . .
H28B H 0.4665 0.7989 1.0944 0.139 Uiso 1 1 calc R U . . .
H28C H 0.5421 0.7880 1.0440 0.139 Uiso 1 1 calc R U . . .
C29 C 0.2739(8) 0.7625(5) 1.0314(3) 0.086(3) Uani 1 1 d . . . . .
H29A H 0.2566 0.7143 1.0220 0.129 Uiso 1 1 calc R U . . .
H29B H 0.2238 0.7761 1.0092 0.129 Uiso 1 1 calc R U . . .
H29C H 0.2677 0.7793 1.0717 0.129 Uiso 1 1 calc R U . . .
C30 C 0.4123(9) 0.8620(5) 1.0250(4) 0.099(3) Uani 1 1 d . . . . .
H30A H 0.4112 0.8831 1.0651 0.149 Uiso 1 1 calc R U . . .
H30B H 0.3564 0.8710 1.0028 0.149 Uiso 1 1 calc R U . . .
H30C H 0.4829 0.8796 1.0124 0.149 Uiso 1 1 calc R U . . .
S4 S 0.57257(10) 0.65036(6) 0.86542(5) 0.0339(3) Uani 1 1 d . . . . .
O10 O 0.5400(3) 0.59974(17) 0.81313(15) 0.0371(8) Uani 1 1 d . . . . .
O11 O 0.5914(3) 0.6281(2) 0.91445(16) 0.0469(10) Uani 1 1 d . . . . .
C31 C 0.6921(4) 0.7095(2) 0.8587(2) 0.0323(10) Uani 1 1 d . . . . .
C32 C 0.7137(4) 0.7290(2) 0.80755(19) 0.0272(9) Uani 1 1 d . . . . .
C33 C 0.8104(4) 0.7785(2) 0.81143(19) 0.0281(9) Uani 1 1 d . . . . .
C34 C 0.8782(4) 0.8062(3) 0.8612(2) 0.0392(12) Uani 1 1 d . . . . .
H34 H 0.9418 0.8400 0.8618 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8539(5) 0.7848(3) 0.9107(2) 0.0475(14) Uani 1 1 d . . . . .
C36 C 0.7606(5) 0.7378(3) 0.9076(2) 0.0438(13) Uani 1 1 d . . . . .
H36 H 0.7410 0.7236 0.9407 0.053 Uiso 1 1 calc R U . . .
O12 O 0.6483(3) 0.70293(16) 0.76139(13) 0.0303(7) Uani 1 1 d . . . . .
C37 C 0.9271(6) 0.8162(5) 0.9660(3) 0.076(2) Uani 1 1 d . . . . .
C38 C 1.0191(12) 0.8679(10) 0.9621(5) 0.239(12) Uani 1 1 d . . . . .
H38A H 0.9958 0.9063 0.9582 0.359 Uiso 1 1 calc R U . . .
H38B H 1.0563 0.8527 0.9291 0.359 Uiso 1 1 calc R U . . .
H38C H 1.0682 0.8799 0.9963 0.359 Uiso 1 1 calc R U . . .
C39 C 0.8643(8) 0.8379(7) 1.0130(3) 0.119(4) Uani 1 1 d . . . . .
H39A H 0.9123 0.8574 1.0478 0.178 Uiso 1 1 calc R U . . .
H39B H 0.8083 0.8000 1.0179 0.178 Uiso 1 1 calc R U . . .
H39C H 0.8307 0.8707 1.0047 0.178 Uiso 1 1 calc R U . . .
C40 C 0.9698(11) 0.7600(7) 0.9809(5) 0.147(6) Uani 1 1 d . . . . .
H40A H 1.0436 0.7641 0.9702 0.221 Uiso 1 1 calc R U . . .
H40B H 0.9236 0.7170 0.9602 0.221 Uiso 1 1 calc R U . . .
H40C H 0.9688 0.7637 1.0215 0.221 Uiso 1 1 calc R U . . .
C41 C 0.7884(4) 0.3993(2) 0.6974(2) 0.0358(11) Uani 1 1 d . . . . .
C42 C 0.6988(4) 0.4253(2) 0.7074(2) 0.0350(11) Uani 1 1 d . . . . .
C43 C 0.6471(4) 0.4213(2) 0.7570(2) 0.0374(11) Uani 1 1 d . . . . .
C44 C 0.6918(5) 0.3984(3) 0.7972(3) 0.0470(13) Uani 1 1 d . . . . .
H44 H 0.6581 0.3973 0.8312 0.056 Uiso 1 1 calc R U . . .
C45 C 0.7841(5) 0.3771(3) 0.7897(3) 0.0482(14) Uani 1 1 d . . . . .
C46 C 0.8292(5) 0.3779(3) 0.7383(3) 0.0435(13) Uani 1 1 d . . . . .
H46 H 0.8918 0.3627 0.7319 0.052 Uiso 1 1 calc R U . . .
O13 O 0.6566(3) 0.45018(16) 0.66842(16) 0.0374(8) Uani 1 1 d . . . . .
C47 C 0.7200(5) 0.5090(2) 0.6577(2) 0.0413(12) Uani 1 1 d . . . . .
H47A H 0.7305 0.5010 0.6169 0.050 Uiso 1 1 calc R U . . .
H47B H 0.7917 0.5210 0.6786 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6692(4) 0.5670(2) 0.6748(2) 0.0318(10) Uani 1 1 d . . . . .
O14 O 0.5852(3) 0.55788(16) 0.69943(15) 0.0364(8) Uani 1 1 d . . . . .
O15 O 0.7179(3) 0.61751(16) 0.66218(15) 0.0360(8) Uani 1 1 d . . . . .
C49 C 0.8368(6) 0.3559(4) 0.8354(3) 0.0610(17) Uani 1 1 d . . . . .
C50 C 0.9548(9) 0.4023(7) 0.8510(5) 0.131(5) Uani 1 1 d . . . . .
H50A H 0.9567 0.4458 0.8454 0.196 Uiso 1 1 calc R U . . .
H50B H 1.0042 0.3833 0.8268 0.196 Uiso 1 1 calc R U . . .
H50C H 0.9769 0.4067 0.8906 0.196 Uiso 1 1 calc R U . . .
C51 C 0.7933(10) 0.3726(6) 0.8926(4) 0.103(3) Uani 1 1 d . . . . .
H51A H 0.7150 0.3546 0.8887 0.155 Uiso 1 1 calc R U . . .
H51B H 0.8113 0.4205 0.9072 0.155 Uiso 1 1 calc R U . . .
H51C H 0.8256 0.3535 0.9188 0.155 Uiso 1 1 calc R U . . .
C52 C 0.8343(16) 0.2857(6) 0.8158(5) 0.178(9) Uani 1 1 d . . . . .
H52A H 0.9065 0.2819 0.8069 0.267 Uiso 1 1 calc R U . . .
H52B H 0.7841 0.2652 0.7819 0.267 Uiso 1 1 calc R U . . .
H52C H 0.8107 0.2634 0.8455 0.267 Uiso 1 1 calc R U . . .
C53 C 0.5439(5) 0.4416(3) 0.7661(2) 0.0409(12) Uani 1 1 d . . . . .
H53A H 0.5402 0.4735 0.7437 0.049 Uiso 1 1 calc R U . . .
H53B H 0.5440 0.4637 0.8064 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4444(4) 0.3824(2) 0.7489(2) 0.0330(10) Uani 1 1 d . . . . .
C55 C 0.4044(4) 0.3563(3) 0.6931(2) 0.0352(11) Uani 1 1 d . . . . .
C56 C 0.3172(4) 0.3001(3) 0.6774(2) 0.0345(11) Uani 1 1 d . . . . .
C57 C 0.2673(4) 0.2726(3) 0.7188(2) 0.0370(11) Uani 1 1 d . . . . .
H57 H 0.2067 0.2354 0.7081 0.044 Uiso 1 1 calc DR U . . .
C58 C 0.3038(4) 0.2980(3) 0.7758(2) 0.0381(11) Uani 1 1 d . . . . .
C59 C 0.3945(4) 0.3529(3) 0.7892(2) 0.0357(11) Uani 1 1 d . . . . .
H59 H 0.4226 0.3703 0.8275 0.043 Uiso 1 1 calc R U . . .
O16 O 0.4449(3) 0.3835(2) 0.65008(16) 0.0454(9) Uani 1 1 d . . . . .
H16A H 0.5083 0.4068 0.6600 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2485(5) 0.2694(3) 0.8214(3) 0.0514(15) Uani 1 1 d . . . . .
C61 C 0.3264(11) 0.2632(9) 0.8631(6) 0.174(4) Uani 1 1 d . . . . .
H61A H 0.3923 0.2991 0.8674 0.261 Uiso 1 1 calc R U . . .
H61B H 0.3435 0.2209 0.8502 0.261 Uiso 1 1 calc R U . . .
H61C H 0.2953 0.2655 0.8994 0.261 Uiso 1 1 calc R U . . .
C62 C 0.2018(12) 0.3207(9) 0.8552(6) 0.174(4) Uani 1 1 d . . . . .
H62A H 0.1458 0.3278 0.8317 0.261 Uiso 1 1 calc R U . . .
H62B H 0.2585 0.3619 0.8687 0.261 Uiso 1 1 calc R U . . .
H62C H 0.1704 0.3061 0.8876 0.261 Uiso 1 1 calc R U . . .
C63 C 0.1598(12) 0.2073(9) 0.7972(6) 0.174(4) Uani 1 1 d . . . . .
H63A H 0.1048 0.2024 0.8240 0.261 Uiso 1 1 calc R U . . .
H63B H 0.1899 0.1693 0.7903 0.261 Uiso 1 1 calc R U . . .
H63C H 0.1273 0.2099 0.7616 0.261 Uiso 1 1 calc DR U . . .
C64 C 0.2755(4) 0.2713(3) 0.6157(2) 0.0395(12) Uani 1 1 d . . . . .
H64A H 0.2898 0.3068 0.5957 0.047 Uiso 1 1 calc R U . . .
H64B H 0.1967 0.2521 0.6129 0.047 Uiso 1 1 calc R U . . .
C65 C 0.3298(4) 0.2179(3) 0.5875(2) 0.0339(11) Uani 1 1 d . . . . .
C66 C 0.4133(4) 0.2310(3) 0.5529(2) 0.0334(11) Uani 1 1 d . . . . .
C67 C 0.4727(4) 0.1847(3) 0.53539(19) 0.0321(10) Uani 1 1 d . . . . .
C68 C 0.4410(4) 0.1253(3) 0.5492(2) 0.0415(12) Uani 1 1 d . . . . .
H68 H 0.4814 0.0942 0.5376 0.050 Uiso 1 1 calc R U . . .
C69 C 0.3531(5) 0.1086(3) 0.5793(2) 0.0431(13) Uani 1 1 d . . . . .
C70 C 0.3007(4) 0.1577(3) 0.5992(2) 0.0426(13) Uani 1 1 d . . . . .
H70 H 0.2424 0.1487 0.6218 0.051 Uiso 1 1 calc R U . . .
O17 O 0.4428(3) 0.28904(18) 0.53663(14) 0.0347(8) Uani 1 1 d . . . . .
C71 C 0.3647(5) 0.3003(3) 0.5001(2) 0.0396(12) Uani 1 1 d . . . . .
H71A H 0.3591 0.3458 0.5145 0.048 Uiso 1 1 calc R U . . .
H71B H 0.2936 0.2702 0.5019 0.048 Uiso 1 1 calc R U . . .
C72 C 0.3900(4) 0.2905(2) 0.4391(2) 0.0302(10) Uani 1 1 d . . . . .
O18 O 0.4747(3) 0.27525(18) 0.42571(14) 0.0350(8) Uani 1 1 d . . . . .
O19 O 0.3213(3) 0.30004(18) 0.40758(14) 0.0369(8) Uani 1 1 d . . . . .
C73 C 0.3141(6) 0.0411(3) 0.5902(3) 0.0563(16) Uani 1 1 d . . . . .
C74 C 0.3758(7) -0.0065(3) 0.5635(4) 0.071(2) Uani 1 1 d . . . . .
H74A H 0.3809 -0.0067 0.5236 0.106 Uiso 1 1 calc R U . . .
H74B H 0.3385 -0.0507 0.5666 0.106 Uiso 1 1 calc R U . . .
H74C H 0.4482 0.0068 0.5828 0.106 Uiso 1 1 calc R U . . .
C75 C 0.1898(7) 0.0126(4) 0.5688(4) 0.088(3) Uani 1 1 d . . . . .
H75A H 0.1814 0.0027 0.5276 0.132 Uiso 1 1 calc R U . . .
H75B H 0.1512 0.0454 0.5848 0.132 Uiso 1 1 calc R U . . .
H75C H 0.1602 -0.0276 0.5811 0.132 Uiso 1 1 calc R U . . .
C76 C 0.3223(8) 0.0476(4) 0.6555(3) 0.076(2) Uani 1 1 d . . . . .
H76A H 0.2877 0.0051 0.6629 0.115 Uiso 1 1 calc R U . . .
H76B H 0.2863 0.0805 0.6744 0.115 Uiso 1 1 calc R U . . .
H76C H 0.3983 0.0614 0.6701 0.115 Uiso 1 1 calc R U . . .
C77 C 0.5735(4) 0.2004(3) 0.5036(2) 0.0362(11) Uani 1 1 d . . . . .
H77A H 0.5786 0.1597 0.4764 0.043 Uiso 1 1 calc R U . . .
H77B H 0.5667 0.2324 0.4820 0.043 Uiso 1 1 calc R U . . .
C78 C 0.6756(4) 0.2284(3) 0.5434(2) 0.0342(11) Uani 1 1 d . . . . .
C79 C 0.7098(4) 0.2956(3) 0.5704(2) 0.0327(10) Uani 1 1 d . . . . .
C80 C 0.8044(4) 0.3203(2) 0.6073(2) 0.0338(10) Uani 1 1 d . . . . .
C81 C 0.8634(4) 0.2772(3) 0.6150(2) 0.0387(11) Uani 1 1 d . . . . .
H81 H 0.9278 0.2942 0.6395 0.046 Uiso 1 1 calc R U . . .
C82 C 0.8329(4) 0.2109(3) 0.5888(2) 0.0376(11) Uani 1 1 d . . . . .
C83 C 0.7366(4) 0.1873(3) 0.5535(2) 0.0351(11) Uani 1 1 d . . . . .
H83 H 0.7123 0.1416 0.5358 0.042 Uiso 1 1 calc R U . . .
O20 O 0.6560(3) 0.33949(18) 0.56318(17) 0.0402(8) Uani 1 1 d . . . . .
H20 H 0.5935 0.3193 0.5484 0.060 Uiso 1 1 calc R U . . .
C84 C 0.9014(5) 0.1648(3) 0.5956(3) 0.0528(16) Uani 1 1 d . . . . .
C85 C 0.8322(7) 0.0953(4) 0.5925(5) 0.091(3) Uani 1 1 d . . . . .
H85A H 0.7883 0.0778 0.5563 0.137 Uiso 1 1 calc R U . . .
H85B H 0.7850 0.0966 0.6234 0.137 Uiso 1 1 calc R U . . .
H85C H 0.8788 0.0669 0.5958 0.137 Uiso 1 1 calc R U . . .
C86 C 0.9681(6) 0.1901(4) 0.6539(3) 0.0600(17) Uani 1 1 d . . . . .
H86A H 0.9937 0.1545 0.6626 0.090 Uiso 1 1 calc R U . . .
H86B H 0.9228 0.2050 0.6831 0.090 Uiso 1 1 calc R U . . .
H86C H 1.0299 0.2269 0.6527 0.090 Uiso 1 1 calc R U . . .
C87 C 0.9792(6) 0.1634(4) 0.5510(3) 0.071(2) Uani 1 1 d . . . . .
H87A H 0.9394 0.1447 0.5137 0.107 Uiso 1 1 calc R U . . .
H87B H 1.0265 0.1363 0.5568 0.107 Uiso 1 1 calc R U . . .
H87C H 1.0225 0.2083 0.5534 0.107 Uiso 1 1 calc R U . . .
C88 C 0.8374(4) 0.3919(2) 0.6401(2) 0.0385(12) Uani 1 1 d . . . . .
H88A H 0.8120 0.4190 0.6183 0.046 Uiso 1 1 calc R U . . .
H88B H 0.9168 0.4077 0.6464 0.046 Uiso 1 1 calc R U . . .
O21 O 0.5012(3) 0.66311(16) 0.66951(14) 0.0328(7) Uani 1 1 d . . . . .
O22 O 0.3198(4) 0.6950(2) 0.6161(2) 0.0583(11) Uani 1 1 d D . . . .
H22A H 0.2690(16) 0.694(3) 0.6384(13) 0.048 Uiso 1 1 d D U . . .
H22B H 0.312(4) 0.663(2) 0.5851(15) 0.048 Uiso 1 1 d D U . . .
O23 O 0.3658(4) 0.5502(2) 0.7043(3) 0.0690(14) Uani 1 1 d . . . . .
C89 C 0.3140(9) 0.5097(6) 0.7168(11) 0.215(12) Uani 1 1 d . . . . .
H89 H 0.3370 0.5109 0.7542 0.258 Uiso 1 1 calc R U . . .
N1 N 0.2313(7) 0.4599(4) 0.6987(7) 0.202(9) Uani 1 1 d D . . . .
C90 C 0.2014(15) 0.4426(11) 0.6369(6) 0.249(15) Uani 1 1 d D . . . .
H90A H 0.1362 0.4058 0.6273 0.374 Uiso 1 1 calc R U . . .
H90B H 0.2603 0.4298 0.6166 0.374 Uiso 1 1 calc R U . . .
H90C H 0.1879 0.4807 0.6262 0.374 Uiso 1 1 calc R U . . .
C91 C 0.1688(7) 0.4206(5) 0.7363(5) 0.101(4) Uani 1 1 d D . . . .
H91A H 0.2067 0.3891 0.7434 0.151 Uiso 1 1 calc R U . . .
H91B H 0.0969 0.3968 0.7178 0.151 Uiso 1 1 calc R U . . .
H91C H 0.1622 0.4505 0.7723 0.151 Uiso 1 1 calc R U . . .
O24 O 1.0194(8) 0.5314(4) 0.7344(6) 0.160(5) Uani 1 1 d . . . . .
C92 C 0.9559(12) 0.5396(6) 0.7721(7) 0.135(5) Uani 1 1 d . . . . .
H92 H 0.9383 0.5066 0.7924 0.162 Uiso 1 1 calc R U . . .
N2 N 0.9121(11) 0.5870(5) 0.7866(7) 0.176(7) Uani 1 1 d . . . . .
C93 C 0.9320(9) 0.6403(5) 0.7584(8) 0.155(7) Uani 1 1 d . . . . .
H93A H 0.9897 0.6366 0.7334 0.232 Uiso 1 1 calc R U . . .
H93B H 0.9533 0.6826 0.7867 0.232 Uiso 1 1 calc R U . . .
H93C H 0.8662 0.6375 0.7361 0.232 Uiso 1 1 calc R U . . .
C94 C 0.8416(18) 0.5933(9) 0.8269(7) 0.208(11) Uani 1 1 d . . . . .
H94A H 0.8459 0.5641 0.8513 0.312 Uiso 1 1 calc R U . . .
H94B H 0.7684 0.5814 0.8087 0.312 Uiso 1 1 calc R U . . .
H94C H 0.8599 0.6389 0.8496 0.312 Uiso 1 1 calc R U . . .
O25 O 0.5555(7) 0.1084(4) 0.7781(3) 0.120(3) Uani 1 1 d D . . . .
C98 C 0.5443(15) 0.1551(10) 0.7609(9) 0.276(17) Uani 1 1 d D . . . .
H98 H 0.5028 0.1781 0.7854 0.331 Uiso 1 1 calc R U . . .
N3 N 0.5695(4) 0.1823(3) 0.7218(3) 0.0603(15) Uani 1 1 d . . . . .
C99 C 0.5583(11) 0.2337(5) 0.6989(5) 0.128(5) Uani 1 1 d . . . . .
H99A H 0.5045 0.2536 0.7181 0.193 Uiso 1 1 calc R U . . .
H99B H 0.5350 0.2164 0.6585 0.193 Uiso 1 1 calc R U . . .
H99C H 0.6275 0.2670 0.7039 0.193 Uiso 1 1 calc R U . . .
C100 C 0.6260(10) 0.1387(6) 0.6853(5) 0.114(4) Uani 1 1 d . . . . .
H10D H 0.6152 0.0976 0.6971 0.171 Uiso 1 1 calc R U . . .
H10E H 0.7031 0.1608 0.6886 0.171 Uiso 1 1 calc R U . . .
H10F H 0.5969 0.1289 0.6459 0.171 Uiso 1 1 calc R U . . .
O26 O 0.9687(7) 0.9731(6) 0.6653(4) 0.161(4) Uani 1 1 d . . . . .
C101 C 0.8804(9) 0.9615(5) 0.6471(4) 0.090(3) Uani 1 1 d . . . . .
H101 H 0.8413 0.9920 0.6632 0.108 Uiso 1 1 calc R U . . .
N4 N 0.8270(6) 0.9093(4) 0.6054(3) 0.091(2) Uani 1 1 d . . . . .
C102 C 0.8746(13) 0.8526(8) 0.5859(11) 0.217(11) Uani 1 1 d . . . . .
H10G H 0.9102 0.8448 0.6183 0.325 Uiso 1 1 calc R U . . .
H10H H 0.9274 0.8627 0.5589 0.325 Uiso 1 1 calc R U . . .
H10I H 0.8174 0.8131 0.5676 0.325 Uiso 1 1 calc R U . . .
C103 C 0.7224(8) 0.8991(5) 0.5865(4) 0.092(3) Uani 1 1 d . . . . .
H10J H 0.6987 0.9387 0.6021 0.138 Uiso 1 1 calc R U . . .
H10K H 0.6774 0.8619 0.5985 0.138 Uiso 1 1 calc R U . . .
H10L H 0.7159 0.8894 0.5452 0.138 Uiso 1 1 calc R U . . .
O27 O 0.1243(9) 0.7082(7) 0.6365(6) 0.180(5) Uani 1 1 d D . . . .
C104 C 0.1080(10) 0.7625(7) 0.6601(5) 0.110(4) Uani 1 1 d D . . . .
H104 H 0.0706 0.7671 0.6932 0.132 Uiso 1 1 calc R U . . .
N5 N 0.1427(9) 0.8118(5) 0.6390(4) 0.108(3) Uani 1 1 d . . . . .
C105 C 0.1962(9) 0.8106(6) 0.5892(6) 0.118(4) Uani 1 1 d . . . . .
H10M H 0.2080 0.7670 0.5747 0.177 Uiso 1 1 calc R U . . .
H10N H 0.2656 0.8439 0.5975 0.177 Uiso 1 1 calc R U . . .
H10O H 0.1520 0.8200 0.5608 0.177 Uiso 1 1 calc R U . . .
C106 C 0.1365(12) 0.8795(7) 0.6729(6) 0.133(4) Uani 1 1 d . . . . .
H10P H 0.1323 0.8797 0.7129 0.200 Uiso 1 1 calc R U . . .
H10Q H 0.0723 0.8893 0.6589 0.200 Uiso 1 1 calc R U . . .
H10R H 0.2008 0.9130 0.6687 0.200 Uiso 1 1 calc R U . . .
O28 O 0.8393(13) 0.5279(8) 0.5282(7) 0.132(3) Uani 0.5 1 d D . P . .
C107 C 0.8300(17) 0.5851(8) 0.5403(9) 0.20(2) Uani 0.5 1 d D . P . .
H107 H 0.7715 0.5993 0.5570 0.241 Uiso 0.5 1 calc R U P . .
N6 N 0.9251(14) 0.6259(9) 0.5239(7) 0.132(3) Uani 0.5 1 d D . P . .
C108 C 0.937(2) 0.7015(9) 0.5298(10) 0.132(3) Uani 0.5 1 d D . P . .
H10S H 0.9113 0.7076 0.4940 0.198 Uiso 0.5 1 calc R U P . .
H10T H 1.0124 0.7261 0.5394 0.198 Uiso 0.5 1 calc R U P . .
H10U H 0.8936 0.7176 0.5597 0.198 Uiso 0.5 1 calc R U P . .
C109 C 1.0197(15) 0.6048(12) 0.4951(11) 0.132(3) Uani 0.5 1 d D . P . .
H10V H 1.0674 0.5974 0.5232 0.198 Uiso 0.5 1 calc R U P . .
H10W H 1.0599 0.6394 0.4784 0.198 Uiso 0.5 1 calc R U P . .
H10$ H 0.9921 0.5640 0.4655 0.198 Uiso 0.5 1 calc R U P . .
O29 O 0.7667(9) 0.9621(5) 0.9725(4) 0.0607(15) Uani 0.5 1 d D . P . .
C110 C 0.6746(14) 0.9667(12) 0.9671(9) 0.132(3) Uani 0.5 1 d D . P . .
H110 H 0.6475 0.9961 0.9947 0.158 Uiso 0.5 1 calc R U P . .
N7 N 0.6105(10) 0.9261(5) 0.9178(5) 0.0607(15) Uani 0.5 1 d D . P . .
C111 C 0.6186(13) 0.8668(6) 0.8766(6) 0.0607(15) Uani 0.5 1 d D . P . .
H11A H 0.6943 0.8665 0.8749 0.091 Uiso 0.5 1 calc R U P . .
H11B H 0.5888 0.8664 0.8393 0.091 Uiso 0.5 1 calc R U P . .
H11C H 0.5781 0.8278 0.8879 0.091 Uiso 0.5 1 calc R U P . .
C112 C 0.5146(11) 0.9450(7) 0.9032(6) 0.0607(15) Uani 0.5 1 d D . P . .
H11D H 0.4967 0.9744 0.9365 0.091 Uiso 0.5 1 calc R U P . .
H11E H 0.4543 0.9055 0.8905 0.091 Uiso 0.5 1 calc R U P . .
H11F H 0.5286 0.9677 0.8729 0.091 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.065(4) . ?
Co1 O3 2.071(3) . ?
Co1 O21 2.071(3) . ?
Co1 O22 2.074(4) . ?
Co1 O18 2.081(3) 2_666 ?
Co1 O4 2.120(3) . ?
Co2 O9 2.014(4) . ?
Co2 O21 2.044(3) . ?
Co2 O14 2.055(3) . ?
Co2 O23 2.104(5) . ?
Co2 O12 2.108(3) . ?
Co2 O10 2.111(4) . ?
Co3 O19 2.042(3) . ?
Co3 O15 2.051(3) 2_666 ?
Co3 O3 2.094(3) 2_666 ?
Co3 O21 2.100(3) 2_666 ?
Co3 O1 2.111(3) 2_666 ?
Co3 O12 2.112(3) 2_666 ?
S1 O2 1.435(4) . ?
S1 O1 1.456(3) . ?
S1 C33 1.765(5) . ?
S1 C1 1.764(5) . ?
O1 Co3 2.111(3) 2_666 ?
C1 C6 1.397(7) . ?
C1 C2 1.424(6) . ?
C2 O3 1.303(5) . ?
C2 C3 1.420(7) . ?
C3 C4 1.386(6) . ?
C3 S2 1.776(5) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(7) . ?
C5 C7 1.530(7) . ?
C6 H6 0.9500 . ?
O3 Co3 2.094(3) 2_666 ?
C7 C8 1.509(9) . ?
C7 C9 1.513(9) . ?
C7 C10 1.547(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S2 O5 1.422(4) . ?
S2 O4 1.449(4) . ?
S2 C11 1.762(5) . ?
C11 C16 1.370(7) . ?
C11 C12 1.422(7) . ?
C12 O6 1.276(6) . ?
C12 C13 1.423(7) . ?
C13 C14 1.411(7) . ?
C13 S3 1.762(5) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C15 C17 1.526(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.513(8) . ?
C17 C19 1.527(10) . ?
C17 C20 1.539(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S3 O7 1.431(4) . ?
S3 O8 1.456(4) . ?
S3 C21 1.765(5) . ?
C21 C26 1.376(7) . ?
C21 C22 1.431(7) . ?
C22 O9 1.308(7) . ?
C22 C23 1.422(7) . ?
C23 C24 1.387(7) . ?
C23 S4 1.747(5) . ?
C24 C25 1.389(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(8) . ?
C25 C27 1.533(8) . ?
C26 H26 0.9500 . ?
C27 C30 1.465(12) . ?
C27 C28 1.502(10) . ?
C27 C29 1.572(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S4 O11 1.436(4) . ?
S4 O10 1.448(4) . ?
S4 C31 1.777(5) . ?
C31 C36 1.388(7) . ?
C31 C32 1.426(7) . ?
C32 O12 1.313(5) . ?
C32 C33 1.409(7) . ?
C33 C34 1.397(7) . ?
C34 C35 1.410(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.353(9) . ?
C35 C37 1.539(8) . ?
C36 H36 0.9500 . ?
O12 Co3 2.112(3) 2_666 ?
C37 C38 1.434(14) . ?
C37 C39 1.477(12) . ?
C37 C40 1.575(15) . ?
C38 H38A 1.0036 . ?
C38 H38B 1.0051 . ?
C38 H38C 1.0055 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.351(8) . ?
C41 C42 1.411(7) . ?
C41 C88 1.540(7) . ?
C42 O13 1.368(6) . ?
C42 C43 1.408(7) . ?
C43 C44 1.381(8) . ?
C43 C53 1.510(8) . ?
C44 C45 1.383(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(8) . ?
C45 C49 1.517(9) . ?
C46 H46 0.9500 . ?
O13 C47 1.417(6) . ?
C47 C48 1.541(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O15 1.230(6) . ?
C48 O14 1.246(6) . ?
O15 Co3 2.051(3) 2_666 ?
C49 C52 1.478(12) . ?
C49 C51 1.517(12) . ?
C49 C50 1.578(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.534(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.381(7) . ?
C54 C59 1.384(7) . ?
C55 O16 1.377(6) . ?
C55 C56 1.402(8) . ?
C56 C57 1.387(7) . ?
C56 C64 1.518(7) . ?
C57 C58 1.396(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.409(8) . ?
C58 C60 1.510(7) . ?
C59 H59 0.9500 . ?
O16 H16A 0.8400 . ?
C60 C61 1.470(15) . ?
C60 C62 1.487(19) . ?
C60 C63 1.512(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.538(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.367(8) . ?
C65 C66 1.399(7) . ?
C66 O17 1.377(7) . ?
C66 C67 1.408(7) . ?
C67 C68 1.376(8) . ?
C67 C77 1.534(7) . ?
C68 C69 1.382(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.401(8) . ?
C69 C73 1.515(9) . ?
C70 H70 0.9500 . ?
O17 C71 1.438(6) . ?
C71 C72 1.514(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O18 1.248(6) . ?
C72 O19 1.251(6) . ?
O18 Co1 2.081(3) 2_666 ?
C73 C74 1.499(10) . ?
C73 C76 1.572(10) . ?
C73 C75 1.591(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.520(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.391(7) . ?
C78 C79 1.400(7) . ?
C79 O20 1.355(6) . ?
C79 C80 1.409(7) . ?
C80 C81 1.390(7) . ?
C80 C88 1.518(7) . ?
C81 C82 1.379(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.405(7) . ?
C82 C84 1.527(7) . ?
C83 H83 0.9500 . ?
O20 H20 0.8400 . ?
C84 C87 1.498(10) . ?
C84 C85 1.530(11) . ?
C84 C86 1.554(9) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O21 Co3 2.100(3) 2_666 ?
O22 H22A 0.860(17) . ?
O22 H22B 0.884(19) . ?
O23 C89 1.073(18) . ?
C89 N1 1.292(15) . ?
C89 H89 0.9500 . ?
N1 C90 1.485(15) . ?
N1 C91 1.511(12) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O24 C92 1.258(17) . ?
C92 N2 1.279(15) . ?
C92 H92 0.9500 . ?
N2 C94 1.36(2) . ?
N2 C93 1.46(2) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O25 C98 1.227(16) . ?
C98 N3 1.248(18) . ?
C98 H98 0.9500 . ?
N3 C99 1.400(11) . ?
N3 C100 1.484(12) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
O26 C101 1.157(12) . ?
C101 N4 1.352(12) . ?
C101 H101 0.9500 . ?
N4 C103 1.362(12) . ?
N4 C102 1.497(17) . ?
C102 H10G 0.9801 . ?
C102 H10H 0.9801 . ?
C102 H10I 0.9801 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
O27 C104 1.256(12) . ?
C104 N5 1.281(14) . ?
C104 H104 0.9500 . ?
N5 C105 1.413(13) . ?
N5 C106 1.531(15) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
O28 C107 1.245(16) . ?
C107 N6 1.445(15) . ?
C107 H107 0.9500 . ?
N6 C109 1.537(16) . ?
N6 C108 1.581(16) . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10$ 0.9800 . ?
O29 C110 1.225(16) . ?
C110 N7 1.415(17) . ?
C110 H110 0.9500 . ?
N7 C112 1.461(13) . ?
N7 C111 1.463(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O3 92.29(16) . . ?
O6 Co1 O21 96.00(14) . . ?
O3 Co1 O21 83.83(13) . . ?
O6 Co1 O22 89.82(19) . . ?
O3 Co1 O22 174.98(17) . . ?
O21 Co1 O22 91.42(17) . . ?
O6 Co1 O18 172.75(15) . 2_666 ?
O3 Co1 O18 92.23(14) . 2_666 ?
O21 Co1 O18 90.13(13) . 2_666 ?
O22 Co1 O18 86.14(17) . 2_666 ?
O6 Co1 O4 86.87(14) . . ?
O3 Co1 O4 85.39(13) . . ?
O21 Co1 O4 168.95(13) . . ?
O22 Co1 O4 99.27(17) . . ?
O18 Co1 O4 87.84(13) 2_666 . ?
O9 Co2 O21 96.16(16) . . ?
O9 Co2 O14 166.9(2) . . ?
O21 Co2 O14 93.84(14) . . ?
O9 Co2 O23 86.9(2) . . ?
O21 Co2 O23 90.46(18) . . ?
O14 Co2 O23 84.56(18) . . ?
O9 Co2 O12 95.8(2) . . ?
O21 Co2 O12 82.34(13) . . ?
O14 Co2 O12 93.92(14) . . ?
O23 Co2 O12 172.54(18) . . ?
O9 Co2 O10 85.91(16) . . ?
O21 Co2 O10 169.18(15) . . ?
O14 Co2 O10 85.85(14) . . ?
O23 Co2 O10 100.27(19) . . ?
O12 Co2 O10 86.89(13) . . ?
O19 Co3 O15 89.28(14) . 2_666 ?
O19 Co3 O3 91.10(14) . 2_666 ?
O15 Co3 O3 176.95(14) 2_666 2_666 ?
O19 Co3 O21 95.59(14) . 2_666 ?
O15 Co3 O21 100.41(14) 2_666 2_666 ?
O3 Co3 O21 82.57(13) 2_666 2_666 ?
O19 Co3 O1 95.44(14) . 2_666 ?
O15 Co3 O1 90.58(13) 2_666 2_666 ?
O3 Co3 O1 86.37(12) 2_666 2_666 ?
O21 Co3 O1 164.50(13) 2_666 2_666 ?
O19 Co3 O12 176.48(14) . 2_666 ?
O15 Co3 O12 91.83(14) 2_666 2_666 ?
O3 Co3 O12 87.97(13) 2_666 2_666 ?
O21 Co3 O12 80.92(13) 2_666 2_666 ?
O1 Co3 O12 87.89(13) 2_666 2_666 ?
O2 S1 O1 115.7(2) . . ?
O2 S1 C33 107.4(2) . . ?
O1 S1 C33 109.9(2) . . ?
O2 S1 C1 107.6(2) . . ?
O1 S1 C1 110.1(2) . . ?
C33 S1 C1 105.6(2) . . ?
S1 O1 Co3 120.05(18) . 2_666 ?
C6 C1 C2 122.2(4) . . ?
C6 C1 S1 113.9(3) . . ?
C2 C1 S1 123.9(4) . . ?
O3 C2 C3 123.6(4) . . ?
O3 C2 C1 122.5(4) . . ?
C3 C2 C1 113.9(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 S2 113.3(3) . . ?
C2 C3 S2 123.5(3) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 C7 120.8(4) . . ?
C6 C5 C7 122.7(4) . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2 O3 Co1 132.1(3) . . ?
C2 O3 Co3 134.0(3) . 2_666 ?
Co1 O3 Co3 93.07(13) . 2_666 ?
C8 C7 C9 111.6(6) . . ?
C8 C7 C5 110.5(5) . . ?
C9 C7 C5 112.3(5) . . ?
C8 C7 C10 108.9(6) . . ?
C9 C7 C10 105.1(7) . . ?
C5 C7 C10 108.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 S2 O4 115.3(2) . . ?
O5 S2 C11 107.9(2) . . ?
O4 S2 C11 109.1(2) . . ?
O5 S2 C3 107.3(2) . . ?
O4 S2 C3 110.3(2) . . ?
C11 S2 C3 106.5(2) . . ?
S2 O4 Co1 119.58(19) . . ?
C16 C11 C12 124.0(5) . . ?
C16 C11 S2 117.5(4) . . ?
C12 C11 S2 118.5(4) . . ?
O6 C12 C13 122.1(5) . . ?
O6 C12 C11 124.8(4) . . ?
C13 C12 C11 113.1(4) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 S3 116.0(4) . . ?
C12 C13 S3 121.9(4) . . ?
C15 C14 C13 122.9(5) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 115.4(5) . . ?
C14 C15 C17 122.5(5) . . ?
C16 C15 C17 122.2(5) . . ?
C11 C16 C15 122.5(5) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.7 . . ?
C12 O6 Co1 133.0(3) . . ?
C18 C17 C15 112.6(5) . . ?
C18 C17 C19 107.4(6) . . ?
C15 C17 C19 109.2(6) . . ?
C18 C17 C20 109.1(6) . . ?
C15 C17 C20 108.3(5) . . ?
C19 C17 C20 110.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.4 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 S3 O8 117.8(3) . . ?
O7 S3 C13 109.2(2) . . ?
O8 S3 C13 106.3(2) . . ?
O7 S3 C21 110.1(2) . . ?
O8 S3 C21 106.6(2) . . ?
C13 S3 C21 106.2(2) . . ?
C26 C21 C22 121.9(5) . . ?
C26 C21 S3 115.1(4) . . ?
C22 C21 S3 123.0(4) . . ?
O9 C22 C23 123.7(5) . . ?
O9 C22 C21 121.8(5) . . ?
C23 C22 C21 114.4(5) . . ?
C24 C23 C22 122.2(5) . . ?
C24 C23 S4 115.5(4) . . ?
C22 C23 S4 122.3(4) . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 116.1(5) . . ?
C24 C25 C27 123.0(5) . . ?
C26 C25 C27 120.8(5) . . ?
C21 C26 C25 122.7(5) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C22 O9 Co2 134.0(4) . . ?
C30 C27 C28 111.5(8) . . ?
C30 C27 C25 109.3(6) . . ?
C28 C27 C25 112.0(6) . . ?
C30 C27 C29 108.7(7) . . ?
C28 C27 C29 109.0(7) . . ?
C25 C27 C29 106.1(7) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 S4 O10 115.9(2) . . ?
O11 S4 C23 107.2(2) . . ?
O10 S4 C23 109.9(2) . . ?
O11 S4 C31 107.3(3) . . ?
O10 S4 C31 110.2(2) . . ?
C23 S4 C31 105.8(2) . . ?
S4 O10 Co2 119.8(2) . . ?
C36 C31 C32 122.2(5) . . ?
C36 C31 S4 115.1(4) . . ?
C32 C31 S4 122.6(4) . . ?
O12 C32 C33 123.6(4) . . ?
O12 C32 C31 122.3(4) . . ?
C33 C32 C31 114.0(4) . . ?
C34 C33 C32 122.7(5) . . ?
C34 C33 S1 115.4(4) . . ?
C32 C33 S1 121.9(3) . . ?
C33 C34 C35 121.3(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 116.6(5) . . ?
C36 C35 C37 121.9(6) . . ?
C34 C35 C37 121.5(6) . . ?
C35 C36 C31 123.2(5) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?
C32 O12 Co2 134.4(3) . . ?
C32 O12 Co3 132.4(3) . 2_666 ?
Co2 O12 Co3 91.01(12) . 2_666 ?
C38 C37 C39 111.6(11) . . ?
C38 C37 C35 114.1(7) . . ?
C39 C37 C35 110.8(6) . . ?
C38 C37 C40 107.3(12) . . ?
C39 C37 C40 105.7(9) . . ?
C35 C37 C40 106.6(7) . . ?
C37 C38 H38A 111.6 . . ?
C37 C38 H38B 112.3 . . ?
H38A C38 H38B 106.9 . . ?
C37 C38 H38C 112.4 . . ?
H38A C38 H38C 106.6 . . ?
H38B C38 H38C 106.7 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.4 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 119.0(5) . . ?
C46 C41 C88 119.2(5) . . ?
C42 C41 C88 121.7(5) . . ?
O13 C42 C43 119.2(5) . . ?
O13 C42 C41 121.7(5) . . ?
C43 C42 C41 119.0(5) . . ?
C44 C43 C42 119.2(5) . . ?
C44 C43 C53 120.3(5) . . ?
C42 C43 C53 120.5(5) . . ?
C43 C44 C45 122.2(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 116.8(5) . . ?
C44 C45 C49 122.1(6) . . ?
C46 C45 C49 121.0(6) . . ?
C41 C46 C45 123.4(5) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C42 O13 C47 117.6(4) . . ?
O13 C47 C48 113.1(4) . . ?
O13 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
O13 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
O15 C48 O14 127.8(4) . . ?
O15 C48 C47 114.8(4) . . ?
O14 C48 C47 117.4(4) . . ?
C48 O14 Co2 128.8(3) . . ?
C48 O15 Co3 124.7(3) . 2_666 ?
C52 C49 C51 113.0(9) . . ?
C52 C49 C45 110.0(7) . . ?
C51 C49 C45 114.1(6) . . ?
C52 C49 C50 112.8(10) . . ?
C51 C49 C50 98.6(8) . . ?
C45 C49 C50 107.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.4 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C53 C54 111.9(4) . . ?
C43 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C43 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C59 118.5(5) . . ?
C55 C54 C53 121.1(4) . . ?
C59 C54 C53 120.4(5) . . ?
O16 C55 C54 123.2(5) . . ?
O16 C55 C56 116.0(5) . . ?
C54 C55 C56 120.8(5) . . ?
C57 C56 C55 119.3(5) . . ?
C57 C56 C64 120.5(5) . . ?
C55 C56 C64 120.1(5) . . ?
C56 C57 C58 121.8(5) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C59 116.7(5) . . ?
C57 C58 C60 122.2(5) . . ?
C59 C58 C60 121.1(5) . . ?
C54 C59 C58 122.9(5) . . ?
C54 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C55 O16 H16A 109.5 . . ?
C61 C60 C62 102.2(10) . . ?
C61 C60 C58 111.7(6) . . ?
C62 C60 C58 106.1(6) . . ?
C61 C60 C63 114.4(9) . . ?
C62 C60 C63 109.5(10) . . ?
C58 C60 C63 112.0(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.4 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.4 . . ?
C60 C62 H62B 109.4 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.4 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 C65 111.0(4) . . ?
C56 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C56 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C70 C65 C66 119.1(5) . . ?
C70 C65 C64 119.5(5) . . ?
C66 C65 C64 121.3(5) . . ?
O17 C66 C65 122.3(4) . . ?
O17 C66 C67 118.0(4) . . ?
C65 C66 C67 119.6(5) . . ?
C68 C67 C66 118.6(5) . . ?
C68 C67 C77 120.0(5) . . ?
C66 C67 C77 121.4(5) . . ?
C67 C68 C69 123.1(5) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 H68 118.4 . . ?
C68 C69 C70 116.5(5) . . ?
C68 C69 C73 122.4(6) . . ?
C70 C69 C73 121.1(5) . . ?
C65 C70 C69 122.8(5) . . ?
C65 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C66 O17 C71 116.2(4) . . ?
O17 C71 C72 114.4(4) . . ?
O17 C71 H71A 108.7 . . ?
C72 C71 H71A 108.7 . . ?
O17 C71 H71B 108.7 . . ?
C72 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
O18 C72 O19 127.5(4) . . ?
O18 C72 C71 118.6(4) . . ?
O19 C72 C71 113.9(4) . . ?
C72 O18 Co1 128.2(3) . 2_666 ?
C72 O19 Co3 125.8(3) . . ?
C74 C73 C69 114.2(6) . . ?
C74 C73 C76 107.7(6) . . ?
C69 C73 C76 109.4(5) . . ?
C74 C73 C75 110.4(6) . . ?
C69 C73 C75 108.3(6) . . ?
C76 C73 C75 106.6(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.4 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.4 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C67 112.1(4) . . ?
C78 C77 H77A 109.2 . . ?
C67 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C67 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C83 C78 C79 119.0(5) . . ?
C83 C78 C77 120.0(5) . . ?
C79 C78 C77 121.0(4) . . ?
O20 C79 C78 123.3(5) . . ?
O20 C79 C80 116.8(5) . . ?
C78 C79 C80 119.8(4) . . ?
C81 C80 C79 118.8(5) . . ?
C81 C80 C88 121.0(5) . . ?
C79 C80 C88 120.1(4) . . ?
C82 C81 C80 123.1(5) . . ?
C82 C81 H81 118.5 . . ?
C80 C81 H81 118.5 . . ?
C81 C82 C83 116.9(5) . . ?
C81 C82 C84 122.4(5) . . ?
C83 C82 C84 120.7(5) . . ?
C78 C83 C82 122.4(5) . . ?
C78 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C79 O20 H20 109.5 . . ?
C87 C84 C82 109.3(5) . . ?
C87 C84 C85 110.4(7) . . ?
C82 C84 C85 111.8(5) . . ?
C87 C84 C86 107.5(6) . . ?
C82 C84 C86 110.5(5) . . ?
C85 C84 C86 107.1(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.4 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.4 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 C41 109.7(4) . . ?
C80 C88 H88A 109.7 . . ?
C41 C88 H88A 109.7 . . ?
C80 C88 H88B 109.7 . . ?
C41 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
Co2 O21 Co1 135.99(17) . . ?
Co2 O21 Co3 93.17(14) . 2_666 ?
Co1 O21 Co3 92.93(13) . 2_666 ?
Co1 O22 H22A 114.8(18) . . ?
Co1 O22 H22B 121(4) . . ?
H22A O22 H22B 119(3) . . ?
C89 O23 Co2 137.2(13) . . ?
O23 C89 N1 142(2) . . ?
O23 C89 H89 109.0 . . ?
N1 C89 H89 109.0 . . ?
C89 N1 C90 115.1(17) . . ?
C89 N1 C91 123.6(18) . . ?
C90 N1 C91 121.3(11) . . ?
N1 C90 H90A 109.5 . . ?
N1 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N1 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O24 C92 N2 127.9(19) . . ?
O24 C92 H92 116.1 . . ?
N2 C92 H92 116.0 . . ?
C92 N2 C94 126.0(19) . . ?
C92 N2 C93 121.3(18) . . ?
C94 N2 C93 112.7(11) . . ?
N2 C93 H93A 109.5 . . ?
N2 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N2 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N2 C94 H94A 109.5 . . ?
N2 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N2 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O25 C98 N3 141(2) . . ?
O25 C98 H98 109.6 . . ?
N3 C98 H98 109.6 . . ?
C98 N3 C99 144.1(15) . . ?
C98 N3 C100 103.5(14) . . ?
C99 N3 C100 112.2(9) . . ?
N3 C99 H99A 109.5 . . ?
N3 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N3 C99 H99C 109.4 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N3 C100 H10D 109.5 . . ?
N3 C100 H10E 109.4 . . ?
H10D C100 H10E 109.5 . . ?
N3 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O26 C101 N4 127.0(12) . . ?
O26 C101 H101 116.5 . . ?
N4 C101 H101 116.5 . . ?
C101 N4 C103 123.4(9) . . ?
C101 N4 C102 119.6(11) . . ?
C103 N4 C102 115.9(10) . . ?
N4 C102 H10G 109.6 . . ?
N4 C102 H10H 109.4 . . ?
H10G C102 H10H 109.5 . . ?
N4 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N4 C103 H10J 109.4 . . ?
N4 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
N4 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O27 C104 N5 119.1(12) . . ?
O27 C104 H104 120.4 . . ?
N5 C104 H104 120.4 . . ?
C104 N5 C105 125.6(11) . . ?
C104 N5 C106 118.2(11) . . ?
C105 N5 C106 115.9(10) . . ?
N5 C105 H10M 109.5 . . ?
N5 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
N5 C105 H10O 109.4 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
N5 C106 H10P 109.5 . . ?
N5 C106 H10Q 109.4 . . ?
H10P C106 H10Q 109.5 . . ?
N5 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
O28 C107 N6 106.9(15) . . ?
O28 C107 H107 126.5 . . ?
N6 C107 H107 126.6 . . ?
C107 N6 C109 128.2(16) . . ?
C107 N6 C108 120.5(14) . . ?
C109 N6 C108 111.1(16) . . ?
N6 C108 H10S 109.5 . . ?
N6 C108 H10T 109.3 . . ?
H10S C108 H10T 109.5 . . ?
N6 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
N6 C109 H10V 109.5 . . ?
N6 C109 H10W 109.4 . . ?
H10V C109 H10W 109.5 . . ?
N6 C109 H10$ 109.5 . . ?
H10V C109 H10$ 109.5 . . ?
H10W C109 H10$ 109.5 . . ?
O29 C110 N7 116.6(18) . . ?
O29 C110 H110 121.5 . . ?
N7 C110 H110 121.9 . . ?
C110 N7 C112 116.0(12) . . ?
C110 N7 C111 133.4(14) . . ?
C112 N7 C111 110.6(11) . . ?
N7 C111 H11A 109.5 . . ?
N7 C111 H11B 109.4 . . ?
H11A C111 H11B 109.5 . . ?
N7 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N7 C112 H11D 109.5 . . ?
N7 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N7 C112 H11F 109.4 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?

_refine_diff_density_max         1.964
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.196

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_kmv152-2abc
_database_code_depnum_ccdc_archive 'CCDC 2044261'
loop_
_audit_author_name
_audit_author_address
'Aida I. Samigullina'
;Arbuzov Institute of Organic and Physical Chemistry  FRC Kazan Scientific Center, Russian Academy of
Russia
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_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         'C182 H218 N2 Ni6 O46 S8, 4(C3 H7 N O)'
_chemical_formula_sum            'C194 H246 N6 Ni6 O50 S8'
_chemical_formula_weight         4070.69
_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 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3319 1.3692 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1473 0.1546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.807(3)
_cell_length_b                   21.556(4)
_cell_length_c                   24.370(5)
_cell_angle_alpha                104.15(3)
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                104.95(3)
_cell_volume                     6275(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.002
_cell_measurement_theta_min      1.883
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        28.415
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_min         1.883
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7931
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12766
_reflns_number_total             23793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.559
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         23793
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      0.987
_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)+(0.1737P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C6AA-C86 \\sim C86-C89
 with sigma of 0.02
 C90A-C92A \\sim C90-C92
 with sigma of 0.02
 C89-C86 \\sim C86-C17
 with sigma of 0.02
 C34-C33 \\sim C33-C34A
 with sigma of 0.02
 C17-C86 \\sim C86-C87
 with sigma of 0.02
 C93-C90 \\sim C90A-C93A
 with sigma of 0.02
 C87-C86 \\sim C86-C5AA
 with sigma of 0.02
 C34A-C33 \\sim C33-C35
 with sigma of 0.02
 C36A-C33 \\sim C33-C34
 with sigma of 0.02
 C37A-C15 \\sim C15-C37
 with sigma of 0.02
 C5AA-C86 \\sim C86-C88
 with sigma of 0.02
 C35A-C33 \\sim C33-C36
 with sigma of 0.02
 C35-C33 \\sim C33-C35A
 with sigma of 0.02
 C40A-C37A \\sim C40-C37
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C39A-C37A \\sim C39-C37
 with sigma of 0.02
 C90A-C76 \\sim C76-C90
 with sigma of 0.02
 C91-C90 \\sim C91A-C90A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C1A) = Uanis(C18) = Uanis(C14) = Uanis(N4)
Uanis(O1) = Uanis(C1)
Uanis(C90) = Uanis(C90A) = Uanis(C93A) = Uanis(C93) = Uanis(C91) = Uanis(C91A)
= Uanis(C92A) = Uanis(C92)
Uanis(C5AA) = Uanis(C88) = Uanis(C6AA) = Uanis(C89) = Uanis(C17) = Uanis(C87)
Uanis(C35) = Uanis(C35A) = Uanis(C36) = Uanis(C36A) = Uanis(C34) = Uanis(C34A)
Uanis(C40A) = Uanis(C40) = Uanis(C38) = Uanis(C38A) = Uanis(C37) = Uanis(C37A)
= Uanis(C39) = Uanis(C39A)
Uanis(C43) = Uanis(C44)
4. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C37)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C90A)=Sof(C91A)=Sof(H91D)=
 Sof(H91E)=Sof(H91F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=1-FVAR(3)
 Sof(C90)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(3)
 Fixed Sof: C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5) C88(0.5) H88A(0.5)
 H88B(0.5) H88C(0.5) C89(0.5) H89A(0.5) H89B(0.5) H89C(0.5) C5AA(0.5) H5AA(0.5)
 H5AB(0.5) H5AC(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5)
5.a Free rotating group:
 O8(C14,N4,C18,C1A)
5.b Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C71(H71A,H71B), C57(H57A,H57B), C94(H94A,H94B), C50(H50A,
 H50B), C96(H96A,H96B)
5.c Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C83(H83A,H83B,H83C), C48(H48A,H48B,H48C), C85(H85A,H85B,
 H85C), C79(H79A,H79B,H79C), C47(H47A,H47B,H47C), C92(H92A,H92B,H92C), C81(H81A,
 H81B,H81C), C46(H46A,H46B,H46C), C39(H39A,H39B,H39C), C80(H80A,H80B,H80C),
 C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C91(H91A,H91B,H91C), C38(H38A,H38B,
 H38C), C87(H87A,H87B,H87C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C35(H35A,H35B,H35C), C93(H93A,H93B,H93C), C40(H40A,H40B,H40C), C89(H89A,H89B,
 H89C), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C17(H17A,H17B,H17C),
 C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F), C35A(H35D,H35E,H35F), C38A(H38D,
 H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C2(H2A,H2B,H2C),
 C10(H10A,H10B,H10C), C93A(H93D,H93E,H93F), C91A(H91D,H91E,H91F), C92A(H92D,
 H92E,H92F), C18(H18A,H18B,H18C), C1A(H1AA,H1AB,H1AC)
5.d Aromatic/amide H refined with riding coordinates:
 C75(H75), C22(H22), C63(H63), C25(H25), C32(H32), C30(H30), C16(H16),
 C77(H77), C61(H61), C68(H68), C54(H54), C70(H70), C8(H8), C6(H6), C56(H56),
 C24(H24), C13A(H13A), C1(H1), C14(H14)
5.e Tetrahedral OH refined with riding coordinates:
 O66(H66)
5.f Idealised tetrahedral OH refined as rotating group:
 O52(H52)
;
_atom_sites_solution_hydrogens   geom
_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
Ni3 Ni 0.52694(7) 0.25348(4) 0.34739(3) 0.0572(2) Uani 1 1 d . . . . .
Ni1 Ni 0.66795(7) 0.70288(4) 0.67587(3) 0.0552(2) Uani 1 1 d . . . . .
Ni2 Ni 0.50755(7) 0.62638(4) 0.73741(4) 0.0600(2) Uani 1 1 d . . . . .
S1 S 0.85453(13) 0.81188(7) 0.75269(7) 0.0547(4) Uani 1 1 d . . . . .
S17 S 0.23022(14) 0.74680(9) 0.81010(8) 0.0649(4) Uani 1 1 d . . . . .
S25 S 0.50046(13) 0.89727(7) 0.68851(7) 0.0555(4) Uani 1 1 d . . . . .
S9 S 0.57208(14) 0.64985(8) 0.86402(7) 0.0619(4) Uani 1 1 d . . . . .
O61 O 0.4741(4) 0.2753(2) 0.42609(17) 0.0614(10) Uani 1 1 d . . . . .
O26 O 0.4712(3) 0.8384(2) 0.64110(17) 0.0574(10) Uani 1 1 d . . . . .
O28 O 0.6268(3) 0.79056(18) 0.69018(17) 0.0564(10) Uani 1 1 d . . . . .
O10 O 0.5372(4) 0.5991(2) 0.81098(19) 0.0652(11) Uani 1 1 d . . . . .
O3 O 0.5031(3) 0.66400(19) 0.66872(17) 0.0575(10) Uani 1 1 d . . . . .
O18 O 0.2064(4) 0.6930(2) 0.7605(2) 0.0726(12) Uani 1 1 d . . . . .
O2 O 0.8281(3) 0.75857(19) 0.70006(17) 0.0564(10) Uani 1 1 d . . . . .
O5 O 0.9658(3) 0.8476(2) 0.76561(18) 0.0586(10) Uani 1 1 d . . . . .
O60 O 0.3176(4) 0.2988(2) 0.40658(18) 0.0613(10) Uani 1 1 d . . . . .
O75 O 0.7151(3) 0.6187(2) 0.65940(19) 0.0626(10) Uani 1 1 d . . . . .
O20 O 0.4091(4) 0.7743(2) 0.7293(2) 0.0699(12) Uani 1 1 d . . . . .
O25 O 0.5052(3) 0.95858(19) 0.67476(18) 0.0582(10) Uani 1 1 d . . . . .
O74 O 0.5832(4) 0.5582(2) 0.69822(19) 0.0647(11) Uani 1 1 d . . . . .
O9 O 0.5918(4) 0.6263(2) 0.91252(19) 0.0713(12) Uani 1 1 d . . . . .
O17 O 0.1422(4) 0.7582(3) 0.8438(2) 0.0783(14) Uani 1 1 d . . . . .
O66 O 0.4413(4) 0.3851(2) 0.65111(19) 0.0707(12) Uani 1 1 d . . . . .
H66 H 0.439083 0.354752 0.621580 0.106 Uiso 1 1 calc R U . . .
O52 O 0.6530(4) 0.3380(2) 0.5624(2) 0.0695(12) Uani 1 1 d . . . . .
H52 H 0.587541 0.317695 0.551869 0.104 Uiso 1 1 calc R U . . .
O59 O 0.4381(4) 0.2875(2) 0.53748(17) 0.0616(10) Uani 1 1 d . . . . .
C12 C 0.4091(5) 0.7040(3) 0.8365(3) 0.0626(16) Uani 1 1 d . . . . .
C13 C 0.3289(5) 0.7377(3) 0.8577(3) 0.0591(15) Uani 1 1 d . . . . .
O73 O 0.6541(4) 0.4495(2) 0.66702(19) 0.0626(11) Uani 1 1 d . . . . .
O4 O 0.6496(3) 0.70229(19) 0.75969(17) 0.0572(10) Uani 1 1 d . . . . .
C73 C 0.6987(5) 0.4265(3) 0.7069(3) 0.0606(15) Uani 1 1 d . . . . .
O11 O 0.6812(4) 0.3041(3) 0.3841(3) 0.0878(15) Uani 1 1 d . . . . .
C75 C 0.8313(6) 0.3792(4) 0.7387(3) 0.0749(19) Uani 1 1 d . . . . .
H75 H 0.892264 0.361947 0.731844 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3697(5) 0.9407(3) 0.7654(3) 0.0631(16) Uani 1 1 d . . . . .
H22 H 0.397035 0.981658 0.755709 0.076 Uiso 1 1 calc R U . . .
C72 C 0.6487(5) 0.4248(3) 0.7582(3) 0.0629(16) Uani 1 1 d . . . . .
C74 C 0.7898(6) 0.4006(3) 0.6970(3) 0.0643(16) Uani 1 1 d . . . . .
C20 C 0.3690(5) 0.8241(3) 0.7512(3) 0.0596(15) Uani 1 1 d . . . . .
C64 C 0.2693(6) 0.2699(3) 0.6157(3) 0.0647(16) Uani 1 1 d . . . . .
H64A H 0.190090 0.249523 0.613122 0.078 Uiso 1 1 calc R U . . .
H64B H 0.281835 0.304933 0.594951 0.078 Uiso 1 1 calc R U . . .
C58 C 0.4668(5) 0.1818(3) 0.5359(3) 0.0593(15) Uani 1 1 d . . . . .
C45 C 0.8366(5) 1.0579(3) 0.8177(3) 0.0609(15) Uani 1 1 d . . . . .
C41 C 0.2532(6) 0.9977(4) 0.8331(3) 0.0723(18) Uani 1 1 d . . . . .
C63 C 0.4330(6) 0.1213(3) 0.5501(3) 0.0658(17) Uani 1 1 d . . . . .
H63 H 0.472699 0.089370 0.538675 0.079 Uiso 1 1 calc R U . . .
C95 C 0.3864(5) 0.2889(3) 0.4389(3) 0.0599(15) Uani 1 1 d . . . . .
C60 C 0.3237(5) 0.2177(3) 0.5882(3) 0.0610(15) Uani 1 1 d . . . . .
C44 C 0.1663(7) 0.9820(5) 0.8734(4) 0.0929(18) Uani 1 1 d . . . . .
H44A H 0.195219 0.965562 0.902912 0.139 Uiso 1 1 calc R U . . .
H44B H 0.145482 1.022498 0.891125 0.139 Uiso 1 1 calc R U . . .
H44C H 0.102527 0.948016 0.851913 0.139 Uiso 1 1 calc R U . . .
C59 C 0.4076(5) 0.2288(3) 0.5531(3) 0.0603(15) Uani 1 1 d . . . . .
O12 O 0.4230(5) 0.6864(3) 0.7831(2) 0.0860(16) Uani 1 1 d . . . . .
C15 C 0.3907(6) 0.7563(4) 0.9563(3) 0.0746(19) Uani 1 1 d D . . . .
C25 C 0.3230(6) 0.7621(3) 0.9136(3) 0.0690(17) Uani 1 1 d . . . . .
H25 H 0.269226 0.784759 0.924446 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6745(5) 0.8513(3) 0.7203(3) 0.0554(14) Uani 1 1 d . . . . .
C32 C 0.6816(5) 0.9701(3) 0.7549(3) 0.0570(14) Uani 1 1 d . . . . .
H32 H 0.646843 1.004288 0.756021 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6281(5) 0.9049(3) 0.7225(3) 0.0542(14) Uani 1 1 d . . . . .
C21 C 0.4078(5) 0.8872(3) 0.7394(3) 0.0559(14) Uani 1 1 d . . . . .
C97 C 0.6683(6) 0.5673(3) 0.6738(3) 0.0571(14) Uani 1 1 d . . . . .
C90 C 0.8454(12) 0.3601(8) 0.8374(6) 0.0924(17) Uani 0.699(11) 1 d D . P A 1
C62 C 0.3448(6) 0.1060(3) 0.5798(3) 0.0688(17) Uani 1 1 d . . . . .
C51 C 0.8020(5) 0.3192(3) 0.6071(3) 0.0620(15) Uani 1 1 d . . . . .
C71 C 0.5426(6) 0.4445(3) 0.7673(3) 0.0663(16) Uani 1 1 d . . . . .
H71A H 0.542717 0.467174 0.807923 0.080 Uiso 1 1 calc R U . . .
H71B H 0.537783 0.476266 0.744718 0.080 Uiso 1 1 calc R U . . .
C83 C 0.3143(8) 0.0448(4) 0.6561(4) 0.093(2) Uani 1 1 d . . . . .
H83A H 0.274010 0.075775 0.674726 0.139 Uiso 1 1 calc R U . . .
H83B H 0.284412 0.001422 0.663865 0.139 Uiso 1 1 calc R U . . .
H83C H 0.390985 0.062109 0.670889 0.139 Uiso 1 1 calc R U . . .
C29 C 0.7783(5) 0.8692(3) 0.7501(2) 0.0532(13) Uani 1 1 d . . . . .
C30 C 0.8293(5) 0.9349(3) 0.7817(2) 0.0529(13) Uani 1 1 d . . . . .
H30 H 0.898743 0.944229 0.801510 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4726(5) 0.6937(3) 0.8799(3) 0.0597(15) Uani 1 1 d . . . . .
C53 C 0.6716(5) 0.2260(3) 0.5442(3) 0.0607(15) Uani 1 1 d . . . . .
C16 C 0.4646(6) 0.7180(3) 0.9371(3) 0.0674(17) Uani 1 1 d . . . . .
H16 H 0.509351 0.709045 0.964256 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8129(5) 0.7790(3) 0.8103(3) 0.0546(14) Uani 1 1 d . . . . .
C57 C 0.5685(5) 0.1970(3) 0.5048(3) 0.0592(15) Uani 1 1 d . . . . .
H57A H 0.573309 0.155437 0.477787 0.071 Uiso 1 1 calc R U . . .
H57B H 0.561862 0.228648 0.482403 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7812(5) 0.9864(3) 0.7848(3) 0.0559(14) Uani 1 1 d . . . . .
C66 C 0.4015(5) 0.3575(3) 0.6940(3) 0.0609(15) Uani 1 1 d . . . . .
C52 C 0.7086(5) 0.2934(3) 0.5712(3) 0.0598(15) Uani 1 1 d . . . . .
C48 C 0.7615(7) 1.0824(4) 0.8602(3) 0.088(2) Uani 1 1 d . . . . .
H48A H 0.692370 1.078979 0.839969 0.132 Uiso 1 1 calc R U . . .
H48B H 0.748456 1.054995 0.887395 0.132 Uiso 1 1 calc R U . . .
H48C H 0.795478 1.128815 0.880623 0.132 Uiso 1 1 calc R U . . .
C77 C 0.6957(6) 0.4027(3) 0.7994(3) 0.0678(17) Uani 1 1 d . . . . .
H77 H 0.662714 0.402178 0.833814 0.081 Uiso 1 1 calc R U . . .
C61 C 0.2916(6) 0.1545(3) 0.6002(3) 0.0667(16) Uani 1 1 d . . . . .
H61 H 0.232774 0.145265 0.622671 0.080 Uiso 1 1 calc R U . . .
C94 C 0.3614(6) 0.2985(4) 0.4997(3) 0.0690(18) Uani 1 1 d . . . . .
H94A H 0.355675 0.344449 0.514200 0.083 Uiso 1 1 calc R U . . .
H94B H 0.289399 0.267956 0.500768 0.083 Uiso 1 1 calc R U . . .
C76 C 0.7880(6) 0.3816(4) 0.7918(4) 0.078(2) Uani 1 1 d D . . . .
C86 C 0.2477(6) 0.2706(4) 0.8249(3) 0.0730(18) Uani 1 1 d D . . . .
C50 C 0.8374(6) 0.3913(3) 0.6400(3) 0.0662(16) Uani 1 1 d . . . . .
H50A H 0.813053 0.418650 0.617784 0.079 Uiso 1 1 calc R U . . .
H50B H 0.917664 0.406358 0.646161 0.079 Uiso 1 1 calc R U . . .
C68 C 0.3938(5) 0.3551(3) 0.7911(3) 0.0615(15) Uani 1 1 d . . . . .
H68 H 0.422027 0.373861 0.829778 0.074 Uiso 1 1 calc R U . . .
C54 C 0.7348(5) 0.1848(3) 0.5546(3) 0.0632(16) Uani 1 1 d . . . . .
H54 H 0.710167 0.138577 0.536519 0.076 Uiso 1 1 calc R U . . .
C85 C 0.3666(7) -0.0108(4) 0.5641(4) 0.088(2) Uani 1 1 d . . . . .
H85A H 0.360956 -0.016396 0.522951 0.131 Uiso 1 1 calc R U . . .
H85B H 0.443080 0.006731 0.579277 0.131 Uiso 1 1 calc R U . . .
H85C H 0.336507 -0.053956 0.572253 0.131 Uiso 1 1 calc R U . . .
C65 C 0.3126(5) 0.3016(3) 0.6784(3) 0.0628(16) Uani 1 1 d . . . . .
C70 C 0.2649(5) 0.2744(3) 0.7213(3) 0.0596(15) Uani 1 1 d . . . . .
H70 H 0.203014 0.236940 0.710883 0.072 Uiso 1 1 calc R U . . .
C33 C 0.9283(6) 0.8167(5) 0.9664(3) 0.090(2) Uani 1 1 d D . . . .
C23 C 0.2933(5) 0.9374(3) 0.8051(3) 0.0644(16) Uani 1 1 d . . . . .
C8 C 0.8808(6) 0.8065(3) 0.8613(3) 0.0642(16) Uani 1 1 d . . . . .
H8 H 0.946099 0.839985 0.862237 0.077 Uiso 1 1 calc R U . . .
C69 C 0.3030(5) 0.2991(3) 0.7778(3) 0.0620(15) Uani 1 1 d . . . . .
C79 C 0.9649(6) 0.1880(4) 0.6562(3) 0.077(2) Uani 1 1 d . . . . .
H79A H 1.009906 0.158626 0.660306 0.116 Uiso 1 1 calc R U . . .
H79B H 1.011388 0.233123 0.660431 0.116 Uiso 1 1 calc R U . . .
H79C H 0.913913 0.188613 0.685540 0.116 Uiso 1 1 calc R U . . .
C7 C 0.8558(6) 0.7864(4) 0.9107(3) 0.0690(17) Uani 1 1 d . . . . .
C19 C 0.2887(5) 0.8206(3) 0.7910(3) 0.0611(15) Uani 1 1 d . . . . .
C4 C 0.7148(5) 0.7289(3) 0.8068(3) 0.0566(15) Uani 1 1 d . . . . .
C67 C 0.4441(5) 0.3844(3) 0.7500(3) 0.0591(15) Uani 1 1 d . . . . .
C82 C 0.3042(7) 0.0369(4) 0.5917(3) 0.081(2) Uani 1 1 d . . . . .
C78 C 0.9009(6) 0.1622(3) 0.5968(3) 0.0699(18) Uani 1 1 d . . . . .
C47 C 0.9422(7) 1.0631(4) 0.8488(4) 0.095(3) Uani 1 1 d . . . . .
H47A H 0.990679 1.047414 0.821508 0.142 Uiso 1 1 calc R U . . .
H47B H 0.976073 1.109598 0.869200 0.142 Uiso 1 1 calc R U . . .
H47C H 0.929050 1.035778 0.875972 0.142 Uiso 1 1 calc R U . . .
C6 C 0.7604(6) 0.7379(4) 0.9066(3) 0.0728(19) Uani 1 1 d . . . . .
H6 H 0.740581 0.723760 0.939789 0.087 Uiso 1 1 calc R U . . .
C56 C 0.8624(6) 0.2763(3) 0.6148(3) 0.0646(16) Uani 1 1 d . . . . .
H56 H 0.928867 0.294331 0.638433 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6920(5) 0.7088(3) 0.8583(3) 0.0596(15) Uani 1 1 d . . . . .
C92 C 0.8098(12) 0.3815(8) 0.8992(6) 0.0924(17) Uani 0.699(11) 1 d D . P A 1
H92A H 0.812785 0.428862 0.908571 0.139 Uiso 0.699(11) 1 calc R U P A 1
H92B H 0.735477 0.355332 0.900662 0.139 Uiso 0.699(11) 1 calc R U P A 1
H92C H 0.858967 0.373699 0.926570 0.139 Uiso 0.699(11) 1 calc R U P A 1
C55 C 0.8294(5) 0.2074(3) 0.5892(3) 0.0643(16) Uani 1 1 d . . . . .
C81 C 0.9794(6) 0.1605(4) 0.5498(3) 0.081(2) Uani 1 1 d . . . . .
H81A H 1.025532 0.131810 0.554203 0.121 Uiso 1 1 calc R U . . .
H81B H 0.937551 0.142929 0.512494 0.121 Uiso 1 1 calc R U . . .
H81C H 1.024903 0.205590 0.552933 0.121 Uiso 1 1 calc R U . . .
C46 C 0.8583(7) 1.1014(4) 0.7759(4) 0.086(2) Uani 1 1 d . . . . .
H46A H 0.789598 1.098269 0.755303 0.130 Uiso 1 1 calc R U . . .
H46B H 0.891964 1.147693 0.796768 0.130 Uiso 1 1 calc R U . . .
H46C H 0.907211 1.086016 0.748716 0.130 Uiso 1 1 calc R U . . .
C24 C 0.2542(5) 0.8766(3) 0.8167(3) 0.0661(17) Uani 1 1 d . . . . .
H24 H 0.201526 0.872399 0.843351 0.079 Uiso 1 1 calc R U . . .
C39 C 0.278(2) 0.7655(14) 1.0386(9) 0.085(2) Uani 0.54(4) 1 d D . P B 1
H39A H 0.221691 0.772299 1.014647 0.127 Uiso 0.54(4) 1 calc R U P B 1
H39B H 0.265234 0.717956 1.035650 0.127 Uiso 0.54(4) 1 calc R U P B 1
H39C H 0.276236 0.789265 1.078256 0.127 Uiso 0.54(4) 1 calc R U P B 1
C80 C 0.8312(7) 0.0908(4) 0.5913(4) 0.092(3) Uani 1 1 d . . . . .
H80A H 0.878340 0.062938 0.596307 0.139 Uiso 1 1 calc R U . . .
H80B H 0.779919 0.091094 0.620464 0.139 Uiso 1 1 calc R U . . .
H80C H 0.790956 0.072949 0.553540 0.139 Uiso 1 1 calc R U . . .
C96 C 0.7183(6) 0.5100(3) 0.6561(3) 0.0714(18) Uani 1 1 d . . . . .
H96A H 0.727427 0.501934 0.614941 0.086 Uiso 1 1 calc R U . . .
H96B H 0.791261 0.522396 0.676746 0.086 Uiso 1 1 calc R U . . .
C43 C 0.2060(8) 1.0230(5) 0.7879(4) 0.0929(18) Uani 1 1 d . . . . .
H43A H 0.144240 0.987997 0.765649 0.139 Uiso 1 1 calc R U . . .
H43B H 0.181664 1.061978 0.806219 0.139 Uiso 1 1 calc R U . . .
H43C H 0.261706 1.035442 0.762750 0.139 Uiso 1 1 calc R U . . .
C42 C 0.3492(8) 1.0523(4) 0.8676(5) 0.106(3) Uani 1 1 d . . . . .
H42A H 0.379864 1.036104 0.896765 0.159 Uiso 1 1 calc R U . . .
H42B H 0.404736 1.064680 0.842321 0.159 Uiso 1 1 calc R U . . .
H42C H 0.324693 1.091216 0.885789 0.159 Uiso 1 1 calc R U . . .
C91 C 0.8434(12) 0.2899(7) 0.8196(6) 0.0924(17) Uani 0.699(11) 1 d D . P A 1
H91A H 0.768130 0.262578 0.809607 0.139 Uiso 0.699(11) 1 calc R U P A 1
H91B H 0.884757 0.282365 0.786503 0.139 Uiso 0.699(11) 1 calc R U P A 1
H91C H 0.875972 0.277663 0.850828 0.139 Uiso 0.699(11) 1 calc R U P A 1
C38 C 0.476(2) 0.7820(14) 1.0556(8) 0.085(2) Uani 0.54(4) 1 d D . P B 1
H38A H 0.474328 0.806253 1.095028 0.127 Uiso 0.54(4) 1 calc R U P B 1
H38B H 0.461926 0.734446 1.052960 0.127 Uiso 0.54(4) 1 calc R U P B 1
H38C H 0.547982 0.798304 1.043051 0.127 Uiso 0.54(4) 1 calc R U P B 1
C87 C 0.1440(14) 0.2149(10) 0.8009(8) 0.112(3) Uani 0.5 1 d D . P C 1
H87A H 0.093730 0.232197 0.781959 0.168 Uiso 0.5 1 calc R U P C 1
H87B H 0.162122 0.178566 0.773481 0.168 Uiso 0.5 1 calc R U P C 1
H87C H 0.109810 0.198337 0.831979 0.168 Uiso 0.5 1 calc R U P C 1
C84 C 0.1818(8) 0.0089(4) 0.5695(4) 0.101(3) Uani 1 1 d . . . . .
H84A H 0.142026 0.040381 0.587704 0.151 Uiso 1 1 calc R U . . .
H84B H 0.173829 0.002382 0.528193 0.151 Uiso 1 1 calc R U . . .
H84C H 0.152488 -0.033787 0.578515 0.151 Uiso 1 1 calc R U . . .
C88 C 0.2229(17) 0.3267(9) 0.8696(7) 0.112(3) Uani 0.5 1 d D . P C 1
H88A H 0.171472 0.344805 0.852479 0.168 Uiso 0.5 1 calc R U P C 1
H88B H 0.191220 0.309495 0.900927 0.168 Uiso 0.5 1 calc R U P C 1
H88C H 0.290246 0.361901 0.884250 0.168 Uiso 0.5 1 calc R U P C 1
C34 C 1.0262(10) 0.8698(7) 0.9615(5) 0.106(3) Uani 0.753(11) 1 d D . P D 1
H34A H 1.067471 0.851352 0.931343 0.159 Uiso 0.753(11) 1 calc R U P D 1
H34B H 1.003503 0.906335 0.952163 0.159 Uiso 0.753(11) 1 calc R U P D 1
H34C H 1.072009 0.886415 0.997650 0.159 Uiso 0.753(11) 1 calc R U P D 1
C36 C 0.8634(11) 0.8444(8) 1.0130(5) 0.106(3) Uani 0.753(11) 1 d D . P D 1
H36A H 0.799441 0.809128 1.015811 0.159 Uiso 0.753(11) 1 calc R U P D 1
H36B H 0.908692 0.860931 1.049286 0.159 Uiso 0.753(11) 1 calc R U P D 1
H36C H 0.840187 0.880850 1.003799 0.159 Uiso 0.753(11) 1 calc R U P D 1
N10A N 0.5672(5) 0.1808(3) 0.7222(3) 0.0739(16) Uani 1 1 d . . . . .
C11A C 0.5551(9) 0.2348(4) 0.7017(4) 0.115(4) Uani 1 1 d . . . . .
H11A H 0.589697 0.234301 0.666247 0.173 Uiso 1 1 calc R U . . .
H11B H 0.477765 0.230992 0.694665 0.173 Uiso 1 1 calc R U . . .
H11C H 0.589604 0.276682 0.730094 0.173 Uiso 1 1 calc R U . . .
C12A C 0.6281(8) 0.1408(5) 0.6821(5) 0.112(3) Uani 1 1 d . . . . .
H12A H 0.646852 0.160945 0.650484 0.168 Uiso 1 1 calc R U . . .
H12B H 0.694626 0.140273 0.702552 0.168 Uiso 1 1 calc R U . . .
H12C H 0.582296 0.095125 0.667309 0.168 Uiso 1 1 calc R U . . .
C13A C 0.5369(9) 0.1594(6) 0.7666(5) 0.121(3) Uani 1 1 d . . . . .
H13A H 0.498371 0.183665 0.792434 0.145 Uiso 1 1 calc R U . . .
O14A O 0.5554(6) 0.1086(4) 0.7776(3) 0.113(2) Uani 1 1 d . . . . .
C35 C 0.9647(11) 0.7597(7) 0.9848(5) 0.106(3) Uani 0.753(11) 1 d D . P D 1
H35A H 0.900336 0.724972 0.988037 0.159 Uiso 0.753(11) 1 calc R U P D 1
H35B H 1.008077 0.740656 0.956215 0.159 Uiso 0.753(11) 1 calc R U P D 1
H35C H 1.008318 0.778089 1.021619 0.159 Uiso 0.753(11) 1 calc R U P D 1
C93 C 0.9604(10) 0.4058(6) 0.8538(6) 0.0924(17) Uani 0.699(11) 1 d D . P A 1
H93A H 0.957586 0.452189 0.865368 0.139 Uiso 0.699(11) 1 calc R U P A 1
H93B H 0.994370 0.395011 0.885386 0.139 Uiso 0.699(11) 1 calc R U P A 1
H93C H 1.003155 0.399713 0.821060 0.139 Uiso 0.699(11) 1 calc R U P A 1
C37 C 0.392(2) 0.7928(11) 1.0185(5) 0.085(2) Uani 0.54(4) 1 d D . P B 1
C40 C 0.416(2) 0.8677(12) 1.0241(9) 0.085(2) Uani 0.54(4) 1 d D . P B 1
H40A H 0.361922 0.876132 1.000130 0.127 Uiso 0.54(4) 1 calc R U P B 1
H40B H 0.414543 0.891032 1.063859 0.127 Uiso 0.54(4) 1 calc R U P B 1
H40C H 0.488640 0.883697 1.012029 0.127 Uiso 0.54(4) 1 calc R U P B 1
C89 C 0.3271(15) 0.2454(13) 0.8545(9) 0.112(3) Uani 0.5 1 d D . P C 1
H89A H 0.345742 0.209038 0.827418 0.168 Uiso 0.5 1 calc R U P C 1
H89B H 0.393032 0.281708 0.869339 0.168 Uiso 0.5 1 calc R U P C 1
H89C H 0.294006 0.229303 0.886017 0.168 Uiso 0.5 1 calc R U P C 1
C5AA C 0.1458(14) 0.2913(12) 0.8357(9) 0.112(3) Uani 0.5 1 d D . P C 2
H5AA H 0.099941 0.279314 0.799850 0.168 Uiso 0.5 1 calc R U P C 2
H5AB H 0.106506 0.268734 0.862464 0.168 Uiso 0.5 1 calc R U P C 2
H5AC H 0.164014 0.339558 0.851902 0.168 Uiso 0.5 1 calc R U P C 2
C6AA C 0.3204(15) 0.2883(12) 0.8793(7) 0.112(3) Uani 0.5 1 d D . P C 2
H6AA H 0.386591 0.274247 0.871201 0.168 Uiso 0.5 1 calc R U P C 2
H6AB H 0.339751 0.336523 0.895782 0.168 Uiso 0.5 1 calc R U P C 2
H6AC H 0.282244 0.265699 0.906343 0.168 Uiso 0.5 1 calc R U P C 2
C17 C 0.2234(17) 0.1947(7) 0.8046(8) 0.112(3) Uani 0.5 1 d D . P C 2
H17A H 0.291417 0.182451 0.797898 0.168 Uiso 0.5 1 calc R U P C 2
H17B H 0.188049 0.174721 0.833787 0.168 Uiso 0.5 1 calc R U P C 2
H17C H 0.175218 0.178474 0.769278 0.168 Uiso 0.5 1 calc R U P C 2
C34A C 1.0502(15) 0.833(3) 0.9578(16) 0.106(3) Uani 0.247(11) 1 d D . P D 2
H34D H 1.092917 0.852589 0.994802 0.159 Uiso 0.247(11) 1 calc R U P D 2
H34E H 1.068792 0.792621 0.938366 0.159 Uiso 0.247(11) 1 calc R U P D 2
H34F H 1.066550 0.865366 0.934625 0.159 Uiso 0.247(11) 1 calc R U P D 2
C36A C 0.940(3) 0.8926(10) 0.9764(15) 0.106(3) Uani 0.247(11) 1 d D . P D 2
H36D H 0.986379 0.917052 1.011735 0.159 Uiso 0.247(11) 1 calc R U P D 2
H36E H 0.973672 0.907701 0.944486 0.159 Uiso 0.247(11) 1 calc R U P D 2
H36F H 0.868568 0.900680 0.979103 0.159 Uiso 0.247(11) 1 calc R U P D 2
C35A C 0.873(3) 0.818(3) 1.0211(11) 0.106(3) Uani 0.247(11) 1 d D . P D 2
H35D H 0.926992 0.838456 1.053890 0.159 Uiso 0.247(11) 1 calc R U P D 2
H35E H 0.819622 0.843910 1.022587 0.159 Uiso 0.247(11) 1 calc R U P D 2
H35F H 0.835322 0.772440 1.021873 0.159 Uiso 0.247(11) 1 calc R U P D 2
C38A C 0.443(3) 0.7581(16) 1.0587(9) 0.085(2) Uani 0.46(4) 1 d D . P B 2
H38D H 0.426477 0.709460 1.048319 0.127 Uiso 0.46(4) 1 calc R U P B 2
H38E H 0.520411 0.777044 1.055470 0.127 Uiso 0.46(4) 1 calc R U P B 2
H38F H 0.426904 0.773856 1.097870 0.127 Uiso 0.46(4) 1 calc R U P B 2
C37A C 0.376(2) 0.7794(13) 1.0194(6) 0.085(2) Uani 0.46(4) 1 d D . P B 2
C39A C 0.252(2) 0.7512(16) 1.0244(11) 0.085(2) Uani 0.46(4) 1 d D . P B 2
H39D H 0.209873 0.765682 0.998433 0.127 Uiso 0.46(4) 1 calc R U P B 2
H39E H 0.233448 0.702534 1.014412 0.127 Uiso 0.46(4) 1 calc R U P B 2
H39F H 0.236202 0.767794 1.063514 0.127 Uiso 0.46(4) 1 calc R U P B 2
C40A C 0.399(3) 0.8549(14) 1.0335(11) 0.085(2) Uani 0.46(4) 1 d D . P B 2
H40D H 0.353334 0.866868 1.007018 0.127 Uiso 0.46(4) 1 calc R U P B 2
H40E H 0.381907 0.871557 1.072470 0.127 Uiso 0.46(4) 1 calc R U P B 2
H40F H 0.475414 0.874745 1.030071 0.127 Uiso 0.46(4) 1 calc R U P B 2
O1 O 0.6666(13) 1.0068(7) 0.9962(5) 0.224(5) Uani 1 1 d . . . E -1
N1 N 0.6103(5) 0.9269(3) 0.9177(3) 0.0782(17) Uani 1 1 d . . . F -1
C2 C 0.6266(9) 0.8714(5) 0.8777(5) 0.114(3) Uani 1 1 d . . . F -1
H2A H 0.563174 0.851669 0.849665 0.171 Uiso 1 1 calc R U . F -1
H2B H 0.691317 0.885648 0.858479 0.171 Uiso 1 1 calc R U . F -1
H2C H 0.636589 0.838432 0.897343 0.171 Uiso 1 1 calc R U . F -1
C10 C 0.5137(9) 0.9458(6) 0.9077(5) 0.124(4) Uani 1 1 d . . . F -1
H10A H 0.468852 0.913233 0.874760 0.186 Uiso 1 1 calc R U . F -1
H10B H 0.472909 0.947226 0.941256 0.186 Uiso 1 1 calc R U . F -1
H10C H 0.533281 0.989804 0.900236 0.186 Uiso 1 1 calc R U . F -1
C93A C 0.942(2) 0.3355(15) 0.8172(12) 0.0924(17) Uani 0.301(11) 1 d D . P A 2
H93D H 1.000761 0.376440 0.822653 0.139 Uiso 0.301(11) 1 calc R U P A 2
H93E H 0.961248 0.307515 0.839711 0.139 Uiso 0.301(11) 1 calc R U P A 2
H93F H 0.929960 0.311386 0.776878 0.139 Uiso 0.301(11) 1 calc R U P A 2
C90A C 0.836(2) 0.3533(16) 0.8367(11) 0.0924(17) Uani 0.301(11) 1 d D . P A 2
C91A C 0.785(3) 0.2803(16) 0.8199(15) 0.0924(17) Uani 0.301(11) 1 d D . P A 2
H91D H 0.708148 0.271389 0.827095 0.139 Uiso 0.301(11) 1 calc R U P A 2
H91E H 0.790692 0.262672 0.779406 0.139 Uiso 0.301(11) 1 calc R U P A 2
H91F H 0.821979 0.258801 0.842239 0.139 Uiso 0.301(11) 1 calc R U P A 2
C92A C 0.766(3) 0.3717(18) 0.8894(13) 0.0924(17) Uani 0.301(11) 1 d D . P A 2
H92D H 0.788975 0.419749 0.906668 0.139 Uiso 0.301(11) 1 calc R U P A 2
H92E H 0.688639 0.358233 0.875737 0.139 Uiso 0.301(11) 1 calc R U P A 2
H92F H 0.777174 0.348230 0.917848 0.139 Uiso 0.301(11) 1 calc R U P A 2
C1 C 0.695(2) 0.9606(11) 0.9610(8) 0.224(5) Uani 1 1 d . . . . .
H1 H 0.763240 0.950773 0.963717 0.269 Uiso 1 1 calc R U . E .
O8 O 0.3667(4) 0.5535(3) 0.7077(3) 0.111(2) Uani 1 1 d G . . G -1
C14 C 0.3082(5) 0.5148(3) 0.7302(3) 0.174(3) Uani 1 1 d G U . G -1
H14 H 0.321020 0.523026 0.770231 0.209 Uiso 1 1 calc R U . G -1
N4 N 0.2259(4) 0.4608(3) 0.7032(3) 0.174(3) Uani 1 1 d G U . G -1
C18 C 0.2007(8) 0.4447(5) 0.6420(4) 0.174(3) Uani 1 1 d G U . G -1
H18A H 0.139677 0.404636 0.630010 0.261 Uiso 1 1 calc R U . G -1
H18B H 0.181299 0.481852 0.631857 0.261 Uiso 1 1 calc R U . G -1
H18C H 0.264341 0.436832 0.622939 0.261 Uiso 1 1 calc R U . G -1
C1A C 0.1606(7) 0.4175(4) 0.7340(5) 0.174(3) Uani 1 1 d G U . G -1
H1AA H 0.105933 0.381796 0.707237 0.261 Uiso 1 1 calc R U . G -1
H1AB H 0.207370 0.398269 0.753168 0.261 Uiso 1 1 calc R U . G -1
H1AC H 0.124272 0.443251 0.762221 0.261 Uiso 1 1 calc R U . G -1


_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
Ni3 Ni1 2.9728(12) 2_666 ?
Ni3 O61 2.036(4) . ?
Ni3 O26 2.073(4) 2_666 ?
Ni3 O28 2.033(4) 2_666 ?
Ni3 O3 2.038(4) 2_666 ?
Ni3 O20 2.076(5) 2_666 ?
Ni3 O11 2.053(5) . ?
Ni1 Ni2 2.9673(15) . ?
Ni1 O28 2.043(4) . ?
Ni1 O3 2.046(4) . ?
Ni1 O2 2.078(5) . ?
Ni1 O60 2.015(4) 2_666 ?
Ni1 O75 2.011(4) . ?
Ni1 O4 2.065(4) . ?
Ni2 O10 2.074(4) . ?
Ni2 O3 2.036(4) . ?
Ni2 O74 2.027(4) . ?
Ni2 O4 2.064(5) . ?
Ni2 O12 2.041(5) . ?
Ni2 O8 2.040(6) . ?
S1 O2 1.462(4) . ?
S1 O5 1.420(5) . ?
S1 C29 1.773(5) . ?
S1 C3 1.757(6) . ?
S17 O18 1.420(5) . ?
S17 O17 1.448(5) . ?
S17 C13 1.773(6) . ?
S17 C19 1.754(7) . ?
S25 O26 1.449(5) . ?
S25 O25 1.428(4) . ?
S25 C27 1.764(6) . ?
S25 C21 1.751(6) . ?
S9 O10 1.448(5) . ?
S9 O9 1.436(4) . ?
S9 C11 1.771(6) . ?
S9 C5 1.756(7) . ?
O61 C95 1.260(7) . ?
O28 C28 1.312(7) . ?
O60 C95 1.260(7) . ?
O75 C97 1.253(7) . ?
O20 C20 1.310(7) . ?
O74 C97 1.248(8) . ?
O66 H66 0.8400 . ?
O66 C66 1.371(7) . ?
O52 H52 0.8400 . ?
O52 C52 1.386(6) . ?
O59 C59 1.376(8) . ?
O59 C94 1.432(7) . ?
C12 C13 1.441(8) . ?
C12 O12 1.295(8) . ?
C12 C11 1.411(9) . ?
C13 C25 1.348(9) . ?
O73 C73 1.369(7) . ?
O73 C96 1.441(8) . ?
O4 C4 1.314(7) . ?
C73 C72 1.423(9) . ?
C73 C74 1.420(9) . ?
C75 H75 0.9500 . ?
C75 C74 1.362(9) . ?
C75 C76 1.416(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(8) . ?
C22 C23 1.395(9) . ?
C72 C71 1.530(9) . ?
C72 C77 1.396(9) . ?
C74 C50 1.521(9) . ?
C20 C21 1.426(9) . ?
C20 C19 1.431(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C60 1.503(9) . ?
C64 C65 1.536(9) . ?
C58 C63 1.395(9) . ?
C58 C59 1.407(8) . ?
C58 C57 1.527(9) . ?
C45 C31 1.525(8) . ?
C45 C48 1.523(10) . ?
C45 C47 1.498(10) . ?
C45 C46 1.530(10) . ?
C41 C44 1.530(11) . ?
C41 C23 1.531(9) . ?
C41 C43 1.519(10) . ?
C41 C42 1.523(12) . ?
C63 H63 0.9500 . ?
C63 C62 1.369(10) . ?
C95 C94 1.499(9) . ?
C60 C59 1.398(9) . ?
C60 C61 1.423(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C15 C25 1.388(10) . ?
C15 C16 1.426(9) . ?
C15 C37 1.525(14) . ?
C15 C37A 1.528(15) . ?
C25 H25 0.9500 . ?
C28 C27 1.421(7) . ?
C28 C29 1.412(9) . ?
C32 H32 0.9500 . ?
C32 C27 1.414(9) . ?
C32 C31 1.370(9) . ?
C97 C96 1.510(8) . ?
C90 C76 1.542(12) . ?
C90 C92 1.577(15) . ?
C90 C91 1.461(15) . ?
C90 C93 1.527(17) . ?
C62 C61 1.391(9) . ?
C62 C82 1.546(10) . ?
C51 C52 1.368(9) . ?
C51 C50 1.507(9) . ?
C51 C56 1.391(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C67 1.520(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C82 1.536(11) . ?
C29 C30 1.410(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(7) . ?
C11 C16 1.381(9) . ?
C53 C57 1.508(9) . ?
C53 C52 1.389(9) . ?
C53 C54 1.407(8) . ?
C16 H16 0.9500 . ?
C3 C8 1.405(9) . ?
C3 C4 1.414(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C66 C65 1.393(10) . ?
C66 C67 1.383(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C76 1.373(10) . ?
C61 H61 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C76 C90A 1.561(17) . ?
C86 C69 1.536(9) . ?
C86 C87 1.530(14) . ?
C86 C88 1.524(14) . ?
C86 C89 1.512(13) . ?
C86 C5AA 1.495(13) . ?
C86 C6AA 1.509(13) . ?
C86 C17 1.533(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C68 H68 0.9500 . ?
C68 C69 1.408(9) . ?
C68 C67 1.396(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.363(9) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C82 1.504(11) . ?
C65 C70 1.399(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.375(9) . ?
C33 C7 1.524(10) . ?
C33 C34 1.493(12) . ?
C33 C36 1.518(11) . ?
C33 C35 1.575(11) . ?
C33 C34A 1.541(16) . ?
C33 C36A 1.560(16) . ?
C33 C35A 1.524(16) . ?
C23 C24 1.380(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C78 1.545(10) . ?
C7 C6 1.370(11) . ?
C19 C24 1.401(9) . ?
C4 C5 1.437(8) . ?
C82 C84 1.557(12) . ?
C78 C55 1.536(8) . ?
C78 C81 1.543(10) . ?
C78 C80 1.539(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.361(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.409(9) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.562(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.492(15) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N10A C11A 1.415(9) . ?
N10A C12A 1.509(11) . ?
N10A C13A 1.307(12) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9500 . ?
C13A O14A 1.264(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C37 C40 1.532(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A C37A 1.499(16) . ?
C37A C39A 1.562(17) . ?
C37A C40A 1.527(17) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O1 C1 1.28(2) . ?
N1 C2 1.412(10) . ?
N1 C10 1.431(10) . ?
N1 C1 1.41(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C93A C90A 1.55(2) . ?
C90A C91A 1.49(2) . ?
C90A C92A 1.62(2) . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C1 H1 0.9500 . ?
O8 C14 1.2166 . ?
C14 H14 0.9500 . ?
C14 N4 1.3625 . ?
N4 C18 1.4533 . ?
N4 C1A 1.4504 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O61 Ni3 Ni1 78.12(12) . 2_666 ?
O61 Ni3 O26 88.09(16) . 2_666 ?
O61 Ni3 O3 91.04(17) . 2_666 ?
O61 Ni3 O20 173.80(17) . 2_666 ?
O61 Ni3 O11 88.0(2) . . ?
O26 Ni3 Ni1 126.70(12) 2_666 2_666 ?
O26 Ni3 O20 86.88(16) 2_666 2_666 ?
O28 Ni3 Ni1 43.30(10) 2_666 2_666 ?
O28 Ni3 O61 92.33(18) 2_666 . ?
O28 Ni3 O26 87.09(16) 2_666 2_666 ?
O28 Ni3 O3 82.85(16) 2_666 2_666 ?
O28 Ni3 O20 91.04(19) 2_666 2_666 ?
O28 Ni3 O11 175.94(18) 2_666 . ?
O3 Ni3 Ni1 43.40(12) 2_666 2_666 ?
O3 Ni3 O26 169.86(17) 2_666 2_666 ?
O3 Ni3 O20 94.55(17) 2_666 2_666 ?
O3 Ni3 O11 93.10(19) 2_666 . ?
O20 Ni3 Ni1 107.83(13) 2_666 2_666 ?
O11 Ni3 Ni1 132.97(15) . 2_666 ?
O11 Ni3 O26 96.96(18) . 2_666 ?
O11 Ni3 O20 89.1(2) . 2_666 ?
Ni2 Ni1 Ni3 79.19(4) . 2_666 ?
O28 Ni1 Ni3 43.05(12) . 2_666 ?
O28 Ni1 Ni2 101.88(12) . . ?
O28 Ni1 O3 82.41(16) . . ?
O28 Ni1 O2 87.69(16) . . ?
O28 Ni1 O4 89.85(16) . . ?
O3 Ni1 Ni3 43.18(11) . 2_666 ?
O3 Ni1 Ni2 43.24(11) . . ?
O3 Ni1 O2 166.21(16) . . ?
O3 Ni1 O4 81.58(17) . . ?
O2 Ni1 Ni3 129.77(10) . 2_666 ?
O2 Ni1 Ni2 131.06(11) . . ?
O60 Ni1 Ni3 81.30(12) 2_666 2_666 ?
O60 Ni1 Ni2 134.38(14) 2_666 . ?
O60 Ni1 O28 90.85(16) 2_666 . ?
O60 Ni1 O3 97.10(18) 2_666 . ?
O60 Ni1 O2 92.60(17) 2_666 . ?
O60 Ni1 O4 178.42(18) 2_666 . ?
O75 Ni1 Ni3 138.53(13) . 2_666 ?
O75 Ni1 Ni2 81.27(13) . . ?
O75 Ni1 O28 176.86(18) . . ?
O75 Ni1 O3 100.08(17) . . ?
O75 Ni1 O2 90.18(16) . . ?
O75 Ni1 O60 86.95(17) . 2_666 ?
O75 Ni1 O4 92.41(17) . . ?
O4 Ni1 Ni3 98.25(12) . 2_666 ?
O4 Ni1 Ni2 44.05(12) . . ?
O4 Ni1 O2 88.85(17) . . ?
O10 Ni2 Ni1 127.50(14) . . ?
O3 Ni2 Ni1 43.51(12) . . ?
O3 Ni2 O10 170.57(19) . . ?
O3 Ni2 O4 81.83(16) . . ?
O3 Ni2 O12 93.33(18) . . ?
O3 Ni2 O8 92.5(2) . . ?
O74 Ni2 Ni1 77.55(13) . . ?
O74 Ni2 O10 86.11(17) . . ?
O74 Ni2 O3 93.42(17) . . ?
O74 Ni2 O4 93.74(18) . . ?
O74 Ni2 O12 172.4(2) . . ?
O74 Ni2 O8 85.7(2) . . ?
O4 Ni2 Ni1 44.07(12) . . ?
O4 Ni2 O10 88.80(18) . . ?
O12 Ni2 Ni1 109.85(18) . . ?
O12 Ni2 O10 87.80(18) . . ?
O12 Ni2 O4 90.7(2) . . ?
O8 Ni2 Ni1 130.4(2) . . ?
O8 Ni2 O10 96.9(2) . . ?
O8 Ni2 O4 174.3(2) . . ?
O8 Ni2 O12 90.5(2) . . ?
O2 S1 C29 109.2(3) . . ?
O2 S1 C3 109.5(3) . . ?
O5 S1 O2 115.8(3) . . ?
O5 S1 C29 108.3(3) . . ?
O5 S1 C3 107.6(3) . . ?
C3 S1 C29 106.0(3) . . ?
O18 S17 O17 118.3(3) . . ?
O18 S17 C13 110.4(3) . . ?
O18 S17 C19 108.9(3) . . ?
O17 S17 C13 105.4(3) . . ?
O17 S17 C19 106.9(3) . . ?
C19 S17 C13 106.2(3) . . ?
O26 S25 C27 109.9(3) . . ?
O26 S25 C21 108.9(3) . . ?
O25 S25 O26 115.7(2) . . ?
O25 S25 C27 107.6(3) . . ?
O25 S25 C21 108.6(3) . . ?
C21 S25 C27 105.8(3) . . ?
O10 S9 C11 109.4(3) . . ?
O10 S9 C5 110.8(3) . . ?
O9 S9 O10 115.5(3) . . ?
O9 S9 C11 107.4(3) . . ?
O9 S9 C5 106.9(3) . . ?
C5 S9 C11 106.3(3) . . ?
C95 O61 Ni3 127.7(4) . . ?
S25 O26 Ni3 120.6(2) . 2_666 ?
Ni3 O28 Ni1 93.65(16) 2_666 . ?
C28 O28 Ni3 132.2(4) . 2_666 ?
C28 O28 Ni1 133.4(4) . . ?
S9 O10 Ni2 119.5(2) . . ?
Ni3 O3 Ni1 93.41(17) 2_666 . ?
Ni2 O3 Ni3 136.6(2) . 2_666 ?
Ni2 O3 Ni1 93.25(17) . . ?
S1 O2 Ni1 119.7(2) . . ?
C95 O60 Ni1 124.8(4) . 2_666 ?
C97 O75 Ni1 124.8(4) . . ?
C20 O20 Ni3 132.4(4) . 2_666 ?
C97 O74 Ni2 128.4(4) . . ?
C66 O66 H66 109.5 . . ?
C52 O52 H52 109.5 . . ?
C59 O59 C94 116.3(5) . . ?
O12 C12 C13 123.1(6) . . ?
O12 C12 C11 123.5(6) . . ?
C11 C12 C13 113.3(6) . . ?
C12 C13 S17 120.6(5) . . ?
C25 C13 S17 116.9(5) . . ?
C25 C13 C12 122.5(6) . . ?
C73 O73 C96 116.6(5) . . ?
Ni2 O4 Ni1 91.88(17) . . ?
C4 O4 Ni1 133.2(4) . . ?
C4 O4 Ni2 133.3(4) . . ?
O73 C73 C72 119.2(5) . . ?
O73 C73 C74 121.6(6) . . ?
C74 C73 C72 119.2(6) . . ?
C74 C75 H75 118.4 . . ?
C74 C75 C76 123.1(7) . . ?
C76 C75 H75 118.4 . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.1(6) . . ?
C23 C22 H22 118.4 . . ?
C73 C72 C71 120.6(6) . . ?
C77 C72 C73 119.0(6) . . ?
C77 C72 C71 120.3(6) . . ?
C73 C74 C50 122.2(6) . . ?
C75 C74 C73 118.8(7) . . ?
C75 C74 C50 118.9(6) . . ?
O20 C20 C21 121.7(6) . . ?
O20 C20 C19 123.1(6) . . ?
C21 C20 C19 115.2(5) . . ?
H64A C64 H64B 107.9 . . ?
C60 C64 H64A 109.3 . . ?
C60 C64 H64B 109.3 . . ?
C60 C64 C65 111.7(5) . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C58 C59 118.3(6) . . ?
C63 C58 C57 120.1(6) . . ?
C59 C58 C57 121.5(6) . . ?
C31 C45 C46 109.0(5) . . ?
C48 C45 C31 108.9(6) . . ?
C48 C45 C46 109.4(6) . . ?
C47 C45 C31 111.4(5) . . ?
C47 C45 C48 109.3(6) . . ?
C47 C45 C46 108.9(7) . . ?
C44 C41 C23 112.8(6) . . ?
C43 C41 C44 108.2(6) . . ?
C43 C41 C23 110.1(6) . . ?
C43 C41 C42 109.2(7) . . ?
C42 C41 C44 107.9(7) . . ?
C42 C41 C23 108.6(6) . . ?
C58 C63 H63 118.7 . . ?
C62 C63 C58 122.6(6) . . ?
C62 C63 H63 118.7 . . ?
O61 C95 C94 118.1(5) . . ?
O60 C95 O61 127.3(6) . . ?
O60 C95 C94 114.6(5) . . ?
C59 C60 C64 123.5(6) . . ?
C59 C60 C61 117.9(6) . . ?
C61 C60 C64 118.5(6) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O59 C59 C58 118.6(6) . . ?
O59 C59 C60 120.5(5) . . ?
C60 C59 C58 120.8(6) . . ?
C12 O12 Ni2 133.6(4) . . ?
C25 C15 C16 114.9(6) . . ?
C25 C15 C37 122.2(9) . . ?
C25 C15 C37A 122.8(11) . . ?
C16 C15 C37 122.7(10) . . ?
C16 C15 C37A 121.6(11) . . ?
C13 C25 C15 124.1(6) . . ?
C13 C25 H25 118.0 . . ?
C15 C25 H25 118.0 . . ?
O28 C28 C27 122.2(6) . . ?
O28 C28 C29 122.9(5) . . ?
C29 C28 C27 114.8(5) . . ?
C27 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C27 123.2(5) . . ?
C28 C27 S25 124.6(5) . . ?
C32 C27 S25 114.2(4) . . ?
C32 C27 C28 121.2(5) . . ?
C22 C21 S25 118.5(5) . . ?
C22 C21 C20 121.4(6) . . ?
C20 C21 S25 120.1(5) . . ?
O75 C97 C96 115.0(6) . . ?
O74 C97 O75 126.7(6) . . ?
O74 C97 C96 118.2(6) . . ?
C76 C90 C92 114.5(10) . . ?
C91 C90 C76 112.3(11) . . ?
C91 C90 C92 113.4(11) . . ?
C91 C90 C93 112.5(11) . . ?
C93 C90 C76 109.5(10) . . ?
C93 C90 C92 93.2(11) . . ?
C63 C62 C61 118.7(7) . . ?
C63 C62 C82 121.7(6) . . ?
C61 C62 C82 119.6(7) . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 C56 118.2(6) . . ?
C56 C51 C50 119.8(6) . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C67 C71 C72 111.7(5) . . ?
C67 C71 H71A 109.3 . . ?
C67 C71 H71B 109.3 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
C28 C29 S1 123.6(4) . . ?
C30 C29 S1 114.1(4) . . ?
C30 C29 C28 122.3(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 119.0 . . ?
C12 C11 S9 121.5(5) . . ?
C16 C11 S9 115.0(5) . . ?
C16 C11 C12 123.5(6) . . ?
C52 C53 C57 122.3(5) . . ?
C52 C53 C54 117.4(6) . . ?
C54 C53 C57 120.3(6) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 C15 121.3(6) . . ?
C11 C16 H16 119.3 . . ?
C8 C3 S1 116.5(5) . . ?
C8 C3 C4 120.9(6) . . ?
C4 C3 S1 122.6(5) . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C53 C57 C58 113.2(5) . . ?
C53 C57 H57A 108.9 . . ?
C53 C57 H57B 108.9 . . ?
H57A C57 H57B 107.8 . . ?
C32 C31 C45 120.9(5) . . ?
C32 C31 C30 116.4(5) . . ?
C30 C31 C45 122.6(6) . . ?
O66 C66 C65 116.3(6) . . ?
O66 C66 C67 122.5(6) . . ?
C67 C66 C65 121.2(6) . . ?
O52 C52 C53 121.4(6) . . ?
C51 C52 O52 116.7(6) . . ?
C51 C52 C53 121.9(5) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C72 C77 H77 118.9 . . ?
C76 C77 C72 122.3(7) . . ?
C76 C77 H77 118.9 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(7) . . ?
C62 C61 H61 119.4 . . ?
O59 C94 C95 116.0(5) . . ?
O59 C94 H94A 108.3 . . ?
O59 C94 H94B 108.3 . . ?
C95 C94 H94A 108.3 . . ?
C95 C94 H94B 108.3 . . ?
H94A C94 H94B 107.4 . . ?
C75 C76 C90 118.9(8) . . ?
C75 C76 C90A 120.5(12) . . ?
C77 C76 C75 117.4(7) . . ?
C77 C76 C90 123.7(9) . . ?
C77 C76 C90A 121.7(12) . . ?
C87 C86 C69 111.3(8) . . ?
C88 C86 C69 108.8(8) . . ?
C88 C86 C87 110.8(12) . . ?
C89 C86 C69 108.7(8) . . ?
C89 C86 C87 110.8(13) . . ?
C89 C86 C88 106.2(13) . . ?
C5AA C86 C69 109.9(8) . . ?
C5AA C86 C6AA 111.0(13) . . ?
C5AA C86 C17 111.1(13) . . ?
C6AA C86 C69 113.7(9) . . ?
C6AA C86 C17 103.7(13) . . ?
C17 C86 C69 107.1(8) . . ?
C74 C50 H50A 109.6 . . ?
C74 C50 H50B 109.6 . . ?
C51 C50 C74 110.4(5) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C69 122.9(6) . . ?
C53 C54 H54 118.1 . . ?
C55 C54 C53 123.7(6) . . ?
C55 C54 H54 118.1 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
C66 C65 C64 120.8(6) . . ?
C66 C65 C70 118.3(6) . . ?
C70 C65 C64 120.9(7) . . ?
C65 C70 H70 118.4 . . ?
C69 C70 C65 123.3(7) . . ?
C69 C70 H70 118.4 . . ?
C7 C33 C35 108.6(7) . . ?
C7 C33 C34A 113.0(15) . . ?
C7 C33 C36A 102.9(13) . . ?
C7 C33 C35A 116.8(18) . . ?
C34 C33 C7 112.3(7) . . ?
C34 C33 C36 110.2(11) . . ?
C34 C33 C35 109.6(9) . . ?
C36 C33 C7 109.6(7) . . ?
C36 C33 C35 106.4(9) . . ?
C34A C33 C36A 86(3) . . ?
C35A C33 C34A 130(2) . . ?
C35A C33 C36A 89(3) . . ?
C22 C23 C41 121.7(6) . . ?
C24 C23 C22 116.3(6) . . ?
C24 C23 C41 121.9(6) . . ?
C3 C8 H8 118.8 . . ?
C7 C8 C3 122.5(7) . . ?
C7 C8 H8 118.8 . . ?
C68 C69 C86 120.8(6) . . ?
C70 C69 C86 123.0(6) . . ?
C70 C69 C68 116.1(6) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C8 C7 C33 122.6(7) . . ?
C6 C7 C33 121.5(6) . . ?
C6 C7 C8 115.9(6) . . ?
C20 C19 S17 121.7(5) . . ?
C24 C19 S17 117.1(5) . . ?
C24 C19 C20 121.2(6) . . ?
O4 C4 C3 122.3(6) . . ?
O4 C4 C5 122.3(6) . . ?
C3 C4 C5 115.3(6) . . ?
C66 C67 C71 121.6(6) . . ?
C66 C67 C68 118.2(6) . . ?
C68 C67 C71 120.1(6) . . ?
C62 C82 C84 107.5(6) . . ?
C83 C82 C62 109.4(6) . . ?
C83 C82 C84 108.3(7) . . ?
C85 C82 C62 112.9(7) . . ?
C85 C82 C83 108.5(6) . . ?
C85 C82 C84 110.2(7) . . ?
C55 C78 C79 110.6(6) . . ?
C55 C78 C81 108.6(6) . . ?
C55 C78 C80 110.9(6) . . ?
C81 C78 C79 110.5(6) . . ?
C80 C78 C79 107.9(6) . . ?
C80 C78 C81 108.3(7) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 C6 H6 117.8 . . ?
C5 C6 C7 124.5(7) . . ?
C5 C6 H6 117.8 . . ?
C51 C56 H56 118.5 . . ?
C51 C56 C55 122.9(6) . . ?
C55 C56 H56 118.5 . . ?
C4 C5 S9 122.7(5) . . ?
C6 C5 S9 116.2(5) . . ?
C6 C5 C4 121.0(7) . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C54 C55 C78 122.8(6) . . ?
C54 C55 C56 115.8(6) . . ?
C56 C55 C78 121.3(6) . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C24 C19 122.8(6) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O73 C96 C97 113.0(6) . . ?
O73 C96 H96A 109.0 . . ?
O73 C96 H96B 109.0 . . ?
C97 C96 H96A 109.0 . . ?
C97 C96 H96B 109.0 . . ?
H96A C96 H96B 107.8 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11A N10A C12A 110.0(8) . . ?
C13A N10A C11A 134.0(9) . . ?
C13A N10A C12A 116.1(8) . . ?
N10A C11A H11A 109.5 . . ?
N10A C11A H11B 109.5 . . ?
N10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N10A C12A H12A 109.5 . . ?
N10A C12A H12B 109.5 . . ?
N10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N10A C13A H13A 117.7 . . ?
O14A C13A N10A 124.6(11) . . ?
O14A C13A H13A 117.7 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C15 C37 C39 108.0(14) . . ?
C15 C37 C40 109.4(13) . . ?
C38 C37 C15 112.0(13) . . ?
C38 C37 C39 108.5(13) . . ?
C38 C37 C40 107.8(14) . . ?
C40 C37 C39 111.1(14) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C5AA H5AA 109.5 . . ?
C86 C5AA H5AB 109.5 . . ?
C86 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C86 C6AA H6AA 109.5 . . ?
C86 C6AA H6AB 109.5 . . ?
C86 C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C86 C17 H17A 109.5 . . ?
C86 C17 H17B 109.5 . . ?
C86 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
C15 C37A C39A 105.4(18) . . ?
C38A C37A C15 115.2(16) . . ?
C38A C37A C39A 110.8(16) . . ?
C38A C37A C40A 111.8(16) . . ?
C40A C37A C15 106.5(15) . . ?
C40A C37A C39A 106.6(17) . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C2 N1 C10 116.9(8) . . ?
C1 N1 C2 115.9(12) . . ?
C1 N1 C10 127.0(12) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C90A C93A H93D 109.5 . . ?
C90A C93A H93E 109.5 . . ?
C90A C93A H93F 109.5 . . ?
C76 C90A C92A 101.3(17) . . ?
C93A C90A C76 109.8(17) . . ?
C93A C90A C92A 147(2) . . ?
C91A C90A C76 106(2) . . ?
C91A C90A C93A 86(2) . . ?
C91A C90A C92A 97(2) . . ?
C90A C91A H91D 109.5 . . ?
C90A C91A H91E 109.5 . . ?
C90A C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C90A C92A H92D 109.5 . . ?
C90A C92A H92E 109.5 . . ?
C90A C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
O1 C1 N1 109(2) . . ?
O1 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C14 O8 Ni2 131.6(4) . . ?
O8 C14 H14 117.1 . . ?
O8 C14 N4 125.9 . . ?
N4 C14 H14 117.1 . . ?
C14 N4 C18 120.6 . . ?
C14 N4 C1A 121.7 . . ?
C1A N4 C18 117.7 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C1A H1AA 109.5 . . ?
N4 C1A H1AB 109.5 . . ?
N4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
Ni3 O61 C95 O60 -8.1(10) . . . . ?
Ni3 O61 C95 C94 175.5(4) . . . . ?
Ni3 O28 C28 C27 -14.0(8) 2_666 . . . ?
Ni3 O28 C28 C29 169.9(4) 2_666 . . . ?
Ni3 O20 C20 C21 -32.0(9) 2_666 . . . ?
Ni3 O20 C20 C19 151.8(5) 2_666 . . . ?
Ni1 O28 C28 C27 179.1(4) . . . . ?
Ni1 O28 C28 C29 3.0(9) . . . . ?
Ni1 O60 C95 O61 -1.3(9) 2_666 . . . ?
Ni1 O60 C95 C94 175.2(4) 2_666 . . . ?
Ni1 O75 C97 O74 3.4(9) . . . . ?
Ni1 O75 C97 C96 179.4(4) . . . . ?
Ni1 O4 C4 C3 14.4(7) . . . . ?
Ni1 O4 C4 C5 -165.0(4) . . . . ?
Ni2 O74 C97 O75 -13.8(10) . . . . ?
Ni2 O74 C97 C96 170.3(4) . . . . ?
Ni2 O4 C4 C3 176.0(4) . . . . ?
Ni2 O4 C4 C5 -3.4(8) . . . . ?
Ni2 O8 C14 N4 -168.2(4) . . . . ?
S1 C29 C30 C31 -179.6(5) . . . . ?
S1 C3 C8 C7 178.0(5) . . . . ?
S1 C3 C4 O4 2.0(7) . . . . ?
S1 C3 C4 C5 -178.6(4) . . . . ?
S17 C13 C25 C15 176.8(6) . . . . ?
S17 C19 C24 C23 -179.6(6) . . . . ?
S9 C11 C16 C15 177.8(6) . . . . ?
O61 C95 C94 O59 -3.2(9) . . . . ?
O26 S25 C27 C28 -23.6(6) . . . . ?
O26 S25 C27 C32 158.5(4) . . . . ?
O26 S25 C21 C22 -137.9(5) . . . . ?
O26 S25 C21 C20 39.1(6) . . . . ?
O28 C28 C27 S25 2.8(9) . . . . ?
O28 C28 C27 C32 -179.5(5) . . . . ?
O28 C28 C29 S1 -2.4(8) . . . . ?
O28 C28 C29 C30 179.2(5) . . . . ?
O10 S9 C11 C12 -32.5(6) . . . . ?
O10 S9 C11 C16 149.1(5) . . . . ?
O10 S9 C5 C4 34.8(5) . . . . ?
O10 S9 C5 C6 -149.1(5) . . . . ?
O18 S17 C13 C12 29.8(6) . . . . ?
O18 S17 C13 C25 -148.6(5) . . . . ?
O18 S17 C19 C20 -42.7(6) . . . . ?
O18 S17 C19 C24 137.8(5) . . . . ?
O2 S1 C29 C28 30.4(6) . . . . ?
O2 S1 C29 C30 -151.0(4) . . . . ?
O2 S1 C3 C8 142.9(4) . . . . ?
O2 S1 C3 C4 -39.1(5) . . . . ?
O5 S1 O2 Ni1 -179.5(2) . . . . ?
O5 S1 C29 C28 157.4(5) . . . . ?
O5 S1 C29 C30 -24.1(5) . . . . ?
O5 S1 C3 C8 16.3(5) . . . . ?
O5 S1 C3 C4 -165.7(4) . . . . ?
O60 C95 C94 O59 179.9(6) . . . . ?
O75 C97 C96 O73 -172.4(6) . . . . ?
O20 C20 C21 S25 7.2(9) . . . . ?
O20 C20 C21 C22 -175.9(6) . . . . ?
O20 C20 C19 S17 -4.5(9) . . . . ?
O20 C20 C19 C24 174.9(6) . . . . ?
O25 S25 O26 Ni3 174.9(2) . . . 2_666 ?
O25 S25 C27 C28 -150.3(5) . . . . ?
O25 S25 C27 C32 31.8(5) . . . . ?
O25 S25 C21 C22 -11.1(6) . . . . ?
O25 S25 C21 C20 165.9(5) . . . . ?
O74 C97 C96 O73 3.9(9) . . . . ?
O9 S9 O10 Ni2 -179.3(3) . . . . ?
O9 S9 C11 C12 -158.5(5) . . . . ?
O9 S9 C11 C16 23.1(6) . . . . ?
O9 S9 C5 C4 161.5(4) . . . . ?
O9 S9 C5 C6 -22.5(5) . . . . ?
O17 S17 C13 C12 158.6(5) . . . . ?
O17 S17 C13 C25 -19.7(6) . . . . ?
O17 S17 C19 C20 -171.6(5) . . . . ?
O17 S17 C19 C24 9.0(6) . . . . ?
O66 C66 C65 C64 5.2(8) . . . . ?
O66 C66 C65 C70 -175.9(5) . . . . ?
O66 C66 C67 C71 -3.6(9) . . . . ?
O66 C66 C67 C68 176.1(5) . . . . ?
C12 C13 C25 C15 -1.5(11) . . . . ?
C12 C11 C16 C15 -0.5(11) . . . . ?
C13 S17 C19 C20 76.2(6) . . . . ?
C13 S17 C19 C24 -103.3(5) . . . . ?
C13 C12 O12 Ni2 -168.1(5) . . . . ?
C13 C12 C11 S9 177.0(5) . . . . ?
C13 C12 C11 C16 -4.8(10) . . . . ?
O73 C73 C72 C71 3.7(9) . . . . ?
O73 C73 C72 C77 -178.6(6) . . . . ?
O73 C73 C74 C75 179.2(6) . . . . ?
O73 C73 C74 C50 -5.4(10) . . . . ?
O4 C4 C5 S9 -3.2(7) . . . . ?
O4 C4 C5 C6 -179.0(5) . . . . ?
C73 O73 C96 C97 -113.9(6) . . . . ?
C73 C72 C71 C67 93.9(7) . . . . ?
C73 C72 C77 C76 -0.8(10) . . . . ?
C73 C74 C50 C51 -102.0(7) . . . . ?
C75 C74 C50 C51 73.4(8) . . . . ?
C75 C76 C90A C93A 9(3) . . . . ?
C75 C76 C90A C91A -82(2) . . . . ?
C75 C76 C90A C92A 176.6(16) . . . . ?
C22 C23 C24 C19 0.5(10) . . . . ?
C72 C73 C74 C75 -4.5(10) . . . . ?
C72 C73 C74 C50 170.9(6) . . . . ?
C72 C71 C67 C66 -82.0(7) . . . . ?
C72 C71 C67 C68 98.4(7) . . . . ?
C72 C77 C76 C75 -3.6(11) . . . . ?
C72 C77 C76 C90 176.9(9) . . . . ?
C72 C77 C76 C90A -176.6(16) . . . . ?
C74 C73 C72 C71 -172.7(6) . . . . ?
C74 C73 C72 C77 5.0(9) . . . . ?
C74 C75 C76 C90 -176.3(9) . . . . ?
C74 C75 C76 C77 4.2(12) . . . . ?
C74 C75 C76 C90A 177.2(16) . . . . ?
C20 C19 C24 C23 1.0(11) . . . . ?
C64 C60 C59 O59 -6.4(9) . . . . ?
C64 C60 C59 C58 169.9(6) . . . . ?
C64 C60 C61 C62 -174.8(6) . . . . ?
C64 C65 C70 C69 177.3(5) . . . . ?
C58 C63 C62 C61 -4.8(10) . . . . ?
C58 C63 C62 C82 176.0(6) . . . . ?
C41 C23 C24 C19 179.1(6) . . . . ?
C63 C58 C59 O59 -177.6(5) . . . . ?
C63 C58 C59 C60 6.0(9) . . . . ?
C63 C58 C57 C53 -85.7(7) . . . . ?
C63 C62 C61 C60 3.4(10) . . . . ?
C63 C62 C82 C83 117.0(8) . . . . ?
C63 C62 C82 C85 -3.8(10) . . . . ?
C63 C62 C82 C84 -125.6(8) . . . . ?
C60 C64 C65 C66 89.7(7) . . . . ?
C60 C64 C65 C70 -89.2(7) . . . . ?
C44 C41 C23 C22 177.7(7) . . . . ?
C44 C41 C23 C24 -0.9(10) . . . . ?
C59 O59 C94 C95 -104.1(7) . . . . ?
C59 C58 C63 C62 0.2(10) . . . . ?
C59 C58 C57 C53 91.6(7) . . . . ?
C59 C60 C61 C62 2.6(10) . . . . ?
O12 C12 C13 S17 9.1(9) . . . . ?
O12 C12 C13 C25 -172.6(7) . . . . ?
O12 C12 C11 S9 -4.6(10) . . . . ?
O12 C12 C11 C16 173.6(7) . . . . ?
C25 C15 C16 C11 4.9(11) . . . . ?
C25 C15 C37 C39 64.4(17) . . . . ?
C25 C15 C37 C38 -176.2(13) . . . . ?
C25 C15 C37 C40 -56.7(18) . . . . ?
C25 C15 C37A C38A 169.4(16) . . . . ?
C25 C15 C37A C39A 47(2) . . . . ?
C25 C15 C37A C40A -66.0(19) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C27 S25 O26 Ni3 52.9(4) . . . 2_666 ?
C27 S25 C21 C22 104.1(5) . . . . ?
C27 S25 C21 C20 -78.9(6) . . . . ?
C27 C28 C29 S1 -178.7(4) . . . . ?
C27 C28 C29 C30 2.8(9) . . . . ?
C27 C32 C31 C45 178.2(6) . . . . ?
C27 C32 C31 C30 0.4(9) . . . . ?
C21 S25 O26 Ni3 -62.5(3) . . . 2_666 ?
C21 S25 C27 C28 93.8(6) . . . . ?
C21 S25 C27 C32 -84.1(5) . . . . ?
C21 C22 C23 C41 179.9(6) . . . . ?
C21 C22 C23 C24 -1.5(10) . . . . ?
C21 C20 C19 S17 179.1(5) . . . . ?
C21 C20 C19 C24 -1.4(9) . . . . ?
C51 C56 C55 C54 1.6(10) . . . . ?
C51 C56 C55 C78 177.4(7) . . . . ?
C71 C72 C77 C76 176.9(7) . . . . ?
C29 S1 O2 Ni1 -57.0(3) . . . . ?
C29 S1 C3 C8 -99.4(5) . . . . ?
C29 S1 C3 C4 78.6(5) . . . . ?
C29 C28 C27 S25 179.2(4) . . . . ?
C29 C28 C27 C32 -3.1(8) . . . . ?
C29 C30 C31 C45 -178.5(6) . . . . ?
C29 C30 C31 C32 -0.7(9) . . . . ?
C11 S9 O10 Ni2 59.4(4) . . . . ?
C11 S9 C5 C4 -84.0(5) . . . . ?
C11 S9 C5 C6 92.1(5) . . . . ?
C11 C12 C13 S17 -172.5(5) . . . . ?
C11 C12 C13 C25 5.8(10) . . . . ?
C11 C12 O12 Ni2 13.7(11) . . . . ?
C53 C54 C55 C78 -175.9(7) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C16 C15 C25 C13 -3.9(11) . . . . ?
C16 C15 C37 C39 -120.8(15) . . . . ?
C16 C15 C37 C38 -1.4(19) . . . . ?
C16 C15 C37 C40 118.1(13) . . . . ?
C16 C15 C37A C38A -1(2) . . . . ?
C16 C15 C37A C39A -123.2(16) . . . . ?
C16 C15 C37A C40A 123.8(15) . . . . ?
C3 S1 O2 Ni1 58.7(3) . . . . ?
C3 S1 C29 C28 -87.4(6) . . . . ?
C3 S1 C29 C30 91.1(5) . . . . ?
C3 C8 C7 C33 -179.2(6) . . . . ?
C3 C8 C7 C6 -0.1(10) . . . . ?
C3 C4 C5 S9 177.4(4) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C57 C58 C63 C62 177.6(6) . . . . ?
C57 C58 C59 O59 5.1(9) . . . . ?
C57 C58 C59 C60 -171.3(6) . . . . ?
C57 C53 C52 O52 -1.0(10) . . . . ?
C57 C53 C52 C51 179.8(6) . . . . ?
C57 C53 C54 C55 179.3(6) . . . . ?
C31 C32 C27 S25 179.6(5) . . . . ?
C31 C32 C27 C28 1.6(10) . . . . ?
C66 C65 C70 C69 -1.7(9) . . . . ?
C52 C51 C50 C74 89.3(8) . . . . ?
C52 C51 C56 C55 -2.6(10) . . . . ?
C52 C53 C57 C58 -83.9(7) . . . . ?
C52 C53 C54 C55 -0.2(10) . . . . ?
C48 C45 C31 C32 57.1(8) . . . . ?
C48 C45 C31 C30 -125.2(7) . . . . ?
C77 C72 C71 C67 -83.7(8) . . . . ?
C77 C76 C90A C93A -178.4(17) . . . . ?
C77 C76 C90A C91A 91(2) . . . . ?
C77 C76 C90A C92A -11(3) . . . . ?
C61 C60 C59 O59 176.4(5) . . . . ?
C61 C60 C59 C58 -7.3(9) . . . . ?
C61 C62 C82 C83 -62.2(9) . . . . ?
C61 C62 C82 C85 177.0(6) . . . . ?
C61 C62 C82 C84 55.2(9) . . . . ?
C94 O59 C59 C58 114.9(6) . . . . ?
C94 O59 C59 C60 -68.7(7) . . . . ?
C76 C75 C74 C73 -0.1(11) . . . . ?
C76 C75 C74 C50 -175.6(7) . . . . ?
C50 C51 C52 O52 5.8(9) . . . . ?
C50 C51 C52 C53 -175.0(6) . . . . ?
C50 C51 C56 C55 174.6(6) . . . . ?
C54 C53 C57 C58 96.6(7) . . . . ?
C54 C53 C52 O52 178.4(6) . . . . ?
C54 C53 C52 C51 -0.8(10) . . . . ?
C65 C64 C60 C59 -100.7(7) . . . . ?
C65 C64 C60 C61 76.5(8) . . . . ?
C65 C66 C67 C71 178.7(5) . . . . ?
C65 C66 C67 C68 -1.7(9) . . . . ?
C65 C70 C69 C86 177.6(6) . . . . ?
C65 C70 C69 C68 1.0(9) . . . . ?
C33 C7 C6 C5 -179.9(6) . . . . ?
C23 C22 C21 S25 177.9(5) . . . . ?
C23 C22 C21 C20 1.0(10) . . . . ?
C8 C3 C4 O4 179.9(5) . . . . ?
C8 C3 C4 C5 -0.7(8) . . . . ?
C8 C7 C6 C5 1.0(10) . . . . ?
C69 C68 C67 C71 -179.4(5) . . . . ?
C69 C68 C67 C66 1.0(9) . . . . ?
C79 C78 C55 C54 -151.5(7) . . . . ?
C79 C78 C55 C56 33.0(9) . . . . ?
C7 C6 C5 S9 -177.9(6) . . . . ?
C7 C6 C5 C4 -1.8(10) . . . . ?
C19 S17 C13 C12 -88.1(6) . . . . ?
C19 S17 C13 C25 93.5(6) . . . . ?
C19 C20 C21 S25 -176.4(5) . . . . ?
C19 C20 C21 C22 0.5(9) . . . . ?
C4 C3 C8 C7 0.0(9) . . . . ?
C67 C66 C65 C64 -177.0(5) . . . . ?
C67 C66 C65 C70 2.0(9) . . . . ?
C67 C68 C69 C86 -177.4(6) . . . . ?
C67 C68 C69 C70 -0.6(9) . . . . ?
C82 C62 C61 C60 -177.4(6) . . . . ?
C47 C45 C31 C32 177.8(7) . . . . ?
C47 C45 C31 C30 -4.5(9) . . . . ?
C56 C51 C52 O52 -177.1(6) . . . . ?
C56 C51 C52 C53 2.1(10) . . . . ?
C56 C51 C50 C74 -87.8(8) . . . . ?
C5 S9 O10 Ni2 -57.6(4) . . . . ?
C5 S9 C11 C12 87.2(6) . . . . ?
C5 S9 C11 C16 -91.1(6) . . . . ?
C92 C90 C76 C75 165.0(10) . . . . ?
C92 C90 C76 C77 -15.5(16) . . . . ?
C81 C78 C55 C54 87.1(8) . . . . ?
C81 C78 C55 C56 -88.4(8) . . . . ?
C46 C45 C31 C32 -62.1(8) . . . . ?
C46 C45 C31 C30 115.6(7) . . . . ?
C80 C78 C55 C54 -31.8(10) . . . . ?
C80 C78 C55 C56 152.7(7) . . . . ?
C96 O73 C73 C72 114.6(6) . . . . ?
C96 O73 C73 C74 -69.1(7) . . . . ?
C43 C41 C23 C22 56.7(9) . . . . ?
C43 C41 C23 C24 -121.8(8) . . . . ?
C42 C41 C23 C22 -62.8(9) . . . . ?
C42 C41 C23 C24 118.7(8) . . . . ?
C91 C90 C76 C75 -63.8(14) . . . . ?
C91 C90 C76 C77 115.7(12) . . . . ?
C87 C86 C69 C68 173.7(10) . . . . ?
C87 C86 C69 C70 -2.9(12) . . . . ?
C88 C86 C69 C68 51.3(11) . . . . ?
C88 C86 C69 C70 -125.3(11) . . . . ?
C34 C33 C7 C8 0.7(12) . . . . ?
C34 C33 C7 C6 -178.4(9) . . . . ?
C36 C33 C7 C8 123.5(10) . . . . ?
C36 C33 C7 C6 -55.6(12) . . . . ?
C11A N10A C13A O14A 179.6(10) . . . . ?
C12A N10A C13A O14A 0.1(15) . . . . ?
C35 C33 C7 C8 -120.7(9) . . . . ?
C35 C33 C7 C6 60.3(10) . . . . ?
C93 C90 C76 C75 61.9(14) . . . . ?
C93 C90 C76 C77 -118.6(11) . . . . ?
C37 C15 C25 C13 171.2(13) . . . . ?
C37 C15 C16 C11 -170.2(13) . . . . ?
C89 C86 C69 C68 -64.1(13) . . . . ?
C89 C86 C69 C70 119.4(13) . . . . ?
C5AA C86 C69 C68 102.3(12) . . . . ?
C5AA C86 C69 C70 -74.3(13) . . . . ?
C6AA C86 C69 C68 -22.9(13) . . . . ?
C6AA C86 C69 C70 160.6(12) . . . . ?
C17 C86 C69 C68 -136.9(10) . . . . ?
C17 C86 C69 C70 46.6(11) . . . . ?
C34A C33 C7 C8 -37(2) . . . . ?
C34A C33 C7 C6 144(2) . . . . ?
C36A C33 C7 C8 54.6(18) . . . . ?
C36A C33 C7 C6 -124.4(18) . . . . ?
C35A C33 C7 C8 151(2) . . . . ?
C35A C33 C7 C6 -28(2) . . . . ?
C37A C15 C25 C13 -174.8(15) . . . . ?
C37A C15 C16 C11 175.9(15) . . . . ?
C2 N1 C1 O1 -175.7(13) . . . . ?
C10 N1 C1 O1 9(2) . . . . ?
O8 C14 N4 C18 0.0 . . . . ?
O8 C14 N4 C1A 179.9 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.594 -0.475 -0.084 1840.0 443.3 '10 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
