# 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 
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data_kmv86
_audit_block_doi                 10.5517/ccdc.csd.cc2911q4
_database_code_depnum_ccdc_archive 'CCDC 2116175'
loop_
_audit_author_name
_audit_author_address
Gubaidullin
;Kazan Federal University 
Russia
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H104 Co8 O42 S8, 2(C3 H7 N O)'
_chemical_formula_sum            'C102 H118 Co8 N2 O44 S8'
_chemical_formula_weight         2803.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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'
Co Co 0.3500 1.2030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.638(3)
_cell_length_b                   13.524(3)
_cell_length_c                   21.208(4)
_cell_angle_alpha                84.09(3)
_cell_angle_beta                 84.24(3)
_cell_angle_gamma                64.85(3)
_cell_volume                     3257.3(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.284
_cell_measurement_theta_min      30.955
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    1.623
_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            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49598
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10952
_reflns_number_total             13943
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.147
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13943
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      1.024
_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)+(0.1795P)²+15.0685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.3052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40A-C37 \\sim C37-C39B
 with sigma of 0.02
 C39B-C37 \\sim C37-C39A
 with sigma of 0.02
 C39A-C37 \\sim C37-C38B
 with sigma of 0.02
 C38A-C37 \\sim C37-C40B
 with sigma of 0.02
 C40B-C37 \\sim C37-C40A
 with sigma of 0.02
 C8-N1 \\sim N4-C1B
 with sigma of 0.02
 C1A-N1 \\sim N1-N4
 with sigma of 0.02
 C1C-N1 \\sim N4-C15
 with sigma of 0.02
 C29-C31 \\sim C33-C36
 with sigma of 0.02
 C29-C30 \\sim C33-C35
 with sigma of 0.02
 C29-C32 \\sim C33-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.1
Uanis(C34) = Uanis(C30)
Uanis(C35) = Uanis(C32)
Uanis(C36) = Uanis(C31)
Uanis(C33) = Uanis(C29)
Uanis(C39A) = Uanis(C39B) = Uanis(C40A) = Uanis(C40B) = Uanis(C38A) =
Uanis(C38B)
Uanis(N1) = Uanis(N4) = Uanis(C1C) = Uanis(C15) = Uanis(C1B) = Uanis(C1A) =
Uanis(C1) = Uanis(O1) = Uanis(C8)
4. Others
 Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C38B)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(N1)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(N4)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(2)
5.a Free rotating group:
 C14(C9,C10,C11,C12,C13), C1(N4,C8,C15), O1(C1A,N1,C1B,C1C)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C61(H61A,H61B), C62(H62A,H62B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C12(H12), C17(H17), C19(H19), C24(H24), C26(H26),
 C1(H1), C1A(H1A)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40B(H40A,H40B,
 H40C), C40A(H40D,H40E,H40F), C38B(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C39A(H39A,H39B,H39C), C39B(H39D,H39E,
 H39F), C38A(H38D,H38E,H38F), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C1B(H1BA,
 H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.9077(6) 0.5527(5) 0.8166(3) 0.0346(13) Uani 1 1 d . . . . .
C3 C 0.8838(6) 0.5779(5) 0.8800(3) 0.0344(12) Uani 1 1 d . . . . .
H3 H 0.904337 0.519126 0.911814 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8321(6) 0.6832(5) 0.8991(3) 0.0338(12) Uani 1 1 d . . . . .
C5 C 0.8044(6) 0.7653(5) 0.8507(3) 0.0382(14) Uani 1 1 d . . . . .
H5 H 0.770790 0.839231 0.861790 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8237(7) 0.7445(5) 0.7861(3) 0.0390(14) Uani 1 1 d . . . . .
C7 C 0.8753(6) 0.6355(5) 0.7652(3) 0.0354(13) Uani 1 1 d . . . . .
C14 C 0.5978(4) 0.8372(3) 0.6828(2) 0.0473(18) Uani 1 1 d . . . . .
C9 C 0.6300(4) 0.8927(4) 0.7242(2) 0.0523(19) Uani 1 1 d G . . . .
C10 C 0.5430(5) 0.9762(4) 0.7595(2) 0.067(2) Uani 1 1 d G U . . .
H10 H 0.567709 1.013166 0.786481 0.080 Uiso 1 1 calc R . . . .
C11 C 0.4224(5) 1.0078(4) 0.7571(3) 0.078(3) Uani 1 1 d G U . . .
C12 C 0.3856(4) 0.9499(5) 0.7207(3) 0.068(2) Uani 1 1 d G U . . .
H12 H 0.306004 0.961218 0.721577 0.081 Uiso 1 1 calc R . . . .
C13 C 0.4766(4) 0.8709(4) 0.6811(2) 0.053(2) Uani 1 1 d G . . . .
C16 C 0.4334(6) 0.6834(6) 0.6856(3) 0.0437(15) Uani 1 1 d . . . . .
C17 C 0.3440(6) 0.6950(6) 0.7324(3) 0.0445(16) Uani 1 1 d . . . . .
H17 H 0.281104 0.765113 0.736781 0.053 Uiso 1 1 calc R . . . .
C18 C 0.3440(6) 0.6075(7) 0.7728(3) 0.0437(15) Uani 1 1 d . . . . .
C19 C 0.4350(6) 0.5077(6) 0.7619(3) 0.0406(14) Uani 1 1 d . . . . .
H19 H 0.436097 0.444984 0.787054 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5255(6) 0.4941(6) 0.7156(3) 0.0393(14) Uani 1 1 d . . . . .
C21 C 0.5321(6) 0.5839(5) 0.6762(3) 0.0375(13) Uani 1 1 d . . . . .
C23 C 0.7362(6) 0.3297(5) 0.7615(3) 0.0399(14) Uani 1 1 d . . . . .
C24 C 0.7354(7) 0.2568(5) 0.8141(3) 0.0414(15) Uani 1 1 d . . . . .
H24 H 0.680889 0.224965 0.817069 0.050 Uiso 1 1 calc R . . . .
C25 C 0.8125(6) 0.2312(5) 0.8611(3) 0.0391(14) Uani 1 1 d . . . . .
C26 C 0.8895(6) 0.2816(5) 0.8553(3) 0.0383(14) Uani 1 1 d . . . . .
H26 H 0.942118 0.266603 0.887614 0.046 Uiso 1 1 calc R . . . .
C27 C 0.8917(6) 0.3532(5) 0.8033(3) 0.0354(13) Uani 1 1 d . . . . .
C28 C 0.8198(6) 0.3758(5) 0.7519(3) 0.0348(13) Uani 1 1 d . . . . .
C29 C 0.8144(8) 0.7124(7) 0.9681(4) 0.0623(16) Uani 1 1 d D . . . .
C30 C 0.6969(10) 0.8093(9) 0.9792(5) 0.086(2) Uani 1 1 d D . . . .
H30A H 0.696428 0.873749 0.953188 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.684796 0.824731 1.024181 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.634003 0.791999 0.967464 0.128 Uiso 1 1 calc GR . . . .
C31 C 0.9099(10) 0.7413(10) 0.9834(5) 0.081(2) Uani 1 1 d D . . . .
H31A H 0.985775 0.679242 0.976226 0.122 Uiso 1 1 calc GR . . . .
H31B H 0.899021 0.758634 1.028005 0.122 Uiso 1 1 calc GR . . . .
H31C H 0.907629 0.805096 0.956081 0.122 Uiso 1 1 calc GR . . . .
C32 C 0.8115(9) 0.6183(8) 1.0131(4) 0.0666(17) Uani 1 1 d D . . . .
H32A H 0.748381 0.599998 1.002745 0.100 Uiso 1 1 calc GR . . . .
H32B H 0.797585 0.640103 1.056952 0.100 Uiso 1 1 calc GR . . . .
H32C H 0.886621 0.554249 1.008773 0.100 Uiso 1 1 calc GR . . . .
C33 C 0.3247(8) 1.0832(7) 0.8050(4) 0.0623(16) Uani 1 1 d D . . . .
C37 C 0.2452(7) 0.6206(7) 0.8238(3) 0.0521(18) Uani 1 1 d D . . . .
C40B C 0.2246(19) 0.7203(17) 0.8587(9) 0.076(2) Uani 0.473(9) 1 d D . P A 2
H40A H 0.291464 0.703994 0.884049 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H40B H 0.153210 0.739193 0.886795 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H40C H 0.215652 0.782082 0.827909 0.113 Uiso 0.473(9) 1 calc GR . P A 2
C40A C 0.2958(15) 0.586(2) 0.8901(6) 0.076(2) Uani 0.527(9) 1 d D . P A 1
H40D H 0.351776 0.508948 0.891426 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H40E H 0.231986 0.596094 0.922614 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H40F H 0.335717 0.631409 0.898114 0.113 Uiso 0.527(9) 1 calc GR . P A 1
C38B C 0.1335(14) 0.651(2) 0.7883(8) 0.076(2) Uani 0.473(9) 1 d D . P A 2
H38A H 0.065192 0.672685 0.818824 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H38B H 0.140195 0.587454 0.766934 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H38C H 0.124085 0.711845 0.756778 0.113 Uiso 0.473(9) 1 calc GR . P A 2
C41 C 0.8204(7) 0.1462(6) 0.9167(3) 0.0435(15) Uani 1 1 d . . . . .
C42 C 0.8137(8) 0.1962(7) 0.9797(3) 0.0509(18) Uani 1 1 d . . . . .
H42A H 0.881152 0.213750 0.980720 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.814471 0.143546 1.015248 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.741204 0.263169 0.983288 0.076 Uiso 1 1 calc GR . . . .
C43 C 0.9369(9) 0.0469(6) 0.9092(4) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.938471 0.010804 0.871125 0.103 Uiso 1 1 calc GR . . . .
H43B H 0.946473 -0.004427 0.946588 0.103 Uiso 1 1 calc GR . . . .
H43C H 1.000875 0.070406 0.904997 0.103 Uiso 1 1 calc GR . . . .
C44 C 0.7211(9) 0.1114(8) 0.9188(4) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.646159 0.175950 0.922035 0.095 Uiso 1 1 calc GR . . . .
H44B H 0.726452 0.060132 0.955843 0.095 Uiso 1 1 calc GR . . . .
H44C H 0.726402 0.075635 0.880013 0.095 Uiso 1 1 calc GR . . . .
C50 C 1.1166(7) 0.5949(6) 0.6136(3) 0.0413(15) Uani 1 1 d . . . . .
C51 C 1.2363(7) 0.5982(7) 0.6084(3) 0.0471(17) Uani 1 1 d . . . . .
H51A H 1.232285 0.662159 0.579745 0.057 Uiso 1 1 calc R . . . .
H51B H 1.253900 0.609437 0.650816 0.057 Uiso 1 1 calc R . . . .
C52 C 1.3343(7) 0.4987(7) 0.5843(3) 0.0469(16) Uani 1 1 d . . . . .
H52A H 1.340065 0.434787 0.613441 0.056 Uiso 1 1 calc R . . . .
H52B H 1.408450 0.506922 0.584839 0.056 Uiso 1 1 calc R . . . .
C53 C 1.3210(6) 0.4765(6) 0.5180(3) 0.0405(14) Uani 1 1 d . . . . .
C60 C 1.0166(6) 0.2672(5) 0.6010(3) 0.0374(14) Uani 1 1 d . . . . .
C61 C 1.0992(7) 0.1514(5) 0.5888(3) 0.0459(17) Uani 1 1 d . . . . .
H61A H 1.068973 0.126496 0.555226 0.055 Uiso 1 1 calc R . . . .
H61B H 1.100529 0.104306 0.627950 0.055 Uiso 1 1 calc R . . . .
C62 C 1.2228(6) 0.1363(6) 0.5688(3) 0.0450(16) Uani 1 1 d . . . . .
H62A H 1.249496 0.169221 0.599846 0.054 Uiso 1 1 calc R . . . .
H62B H 1.274291 0.056898 0.570230 0.054 Uiso 1 1 calc R . . . .
C63 C 0.7627(6) 0.8142(5) 0.4966(3) 0.0407(15) Uani 1 1 d . . . . .
O1A O 1.0577(4) 0.4026(4) 0.7445(2) 0.0361(9) Uani 1 1 d . . . . .
O1B O 1.0557(4) 0.3663(4) 0.8598(2) 0.0365(9) Uani 1 1 d . . . . .
O7 O 0.8940(4) 0.6147(4) 0.7064(2) 0.0392(10) Uani 1 1 d . . . . .
O8A O 0.8417(6) 0.8419(4) 0.6733(2) 0.0524(14) Uani 1 1 d . . . . .
O8B O 0.7788(7) 0.9489(4) 0.7664(2) 0.0662(18) Uani 1 1 d . . . . .
O009 O 0.8469(4) 0.5656(3) 0.58768(19) 0.0346(9) Uani 1 1 d . . . . .
O14A O 0.6747(4) 0.7587(4) 0.6495(2) 0.0433(11) Uani 1 1 d . . . . .
O15A O 0.4748(4) 0.7830(4) 0.5783(2) 0.0460(12) Uani 1 1 d . . . . .
O15B O 0.2892(5) 0.8722(5) 0.6389(3) 0.0659(18) Uani 1 1 d . . . . .
O21 O 0.6188(4) 0.5733(4) 0.6348(2) 0.0387(10) Uani 1 1 d . . . . .
O22A O 0.6796(5) 0.3477(4) 0.6433(2) 0.0437(11) Uani 1 1 d . . . . .
O22B O 0.5688(5) 0.2888(5) 0.7282(3) 0.0528(13) Uani 1 1 d . . . . .
O28 O 0.8266(4) 0.4375(4) 0.70111(19) 0.0346(9) Uani 1 1 d . . . . .
O50 O 1.0278(5) 0.6824(4) 0.6063(2) 0.0463(11) Uani 1 1 d . . . . .
O51 O 1.1136(5) 0.5026(4) 0.6262(2) 0.0449(11) Uani 1 1 d . . . . .
O52 O 0.7355(5) 0.4428(4) 0.5190(2) 0.0509(13) Uani 1 1 d . . . . .
O53 O 0.6320(5) 0.6206(4) 0.4967(2) 0.0454(11) Uani 1 1 d . . . . .
O60 O 1.0577(4) 0.3258(4) 0.6222(2) 0.0428(11) Uani 1 1 d . . . . .
O61 O 0.9095(5) 0.2983(4) 0.5909(2) 0.0460(11) Uani 1 1 d . . . . .
O62 O 0.8410(5) 0.7915(4) 0.5346(2) 0.0483(12) Uani 1 1 d . . . . .
O63 O 0.6733(5) 0.7961(4) 0.5089(2) 0.0466(11) Uani 1 1 d . . . . .
Co1 Co 0.97239(8) 0.47141(7) 0.66023(4) 0.0363(2) Uani 1 1 d . . . . .
Co2 Co 0.77398(8) 0.44212(7) 0.60973(4) 0.0371(2) Uani 1 1 d . . . . .
Co3 Co 0.65497(8) 0.68350(7) 0.57385(4) 0.0378(2) Uani 1 1 d . . . . .
Co4 Co 0.85692(9) 0.71094(7) 0.62220(4) 0.0382(2) Uani 1 1 d . . . . .
S1 S 0.99012(14) 0.41373(12) 0.80499(7) 0.0336(3) Uani 1 1 d . . . . .
S8 S 0.7759(2) 0.86283(14) 0.73408(8) 0.0498(5) Uani 1 1 d . . . . .
S15 S 0.41252(17) 0.80611(15) 0.63972(9) 0.0502(5) Uani 1 1 d . . . . .
S22 S 0.62777(16) 0.35771(14) 0.70797(8) 0.0404(4) Uani 1 1 d . . . . .
C39A C 0.1912(17) 0.5405(17) 0.8155(8) 0.076(2) Uani 0.527(9) 1 d D . P A 1
H39A H 0.127606 0.550354 0.848204 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H39B H 0.251405 0.465243 0.819681 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H39C H 0.160066 0.554979 0.773381 0.113 Uiso 0.527(9) 1 calc GR . P A 1
C39B C 0.2669(17) 0.5141(15) 0.8635(9) 0.076(2) Uani 0.473(9) 1 d D . P A 2
H39D H 0.274329 0.457554 0.835793 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H39E H 0.200973 0.525786 0.894922 0.113 Uiso 0.473(9) 1 calc GR . P A 2
H39F H 0.339204 0.490575 0.885428 0.113 Uiso 0.473(9) 1 calc GR . P A 2
C38A C 0.1575(15) 0.7389(13) 0.8306(9) 0.076(2) Uani 0.527(9) 1 d D . P A 1
H38D H 0.195153 0.787873 0.815743 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H38E H 0.130067 0.749574 0.875336 0.113 Uiso 0.527(9) 1 calc GR . P A 1
H38F H 0.090679 0.755335 0.805157 0.113 Uiso 0.527(9) 1 calc GR . P A 1
C1 C 0.4965(11) 0.6813(10) 0.9527(4) 0.0815(14) Uani 0.731(10) 1 d . . P B -1
H1 H 0.450464 0.757540 0.944910 0.098 Uiso 0.731(10) 1 calc R . P B -1
N4 N 0.5578(7) 0.6265(7) 0.9011(3) 0.0815(14) Uani 0.731(10) 1 d DG . P B -1
C8 C 0.6223(12) 0.5081(7) 0.9063(6) 0.0815(14) Uani 0.731(10) 1 d DG . P B -1
H8A H 0.706067 0.488761 0.896989 0.122 Uiso 0.731(10) 1 calc GR . P B -1
H8B H 0.594773 0.475788 0.875910 0.122 Uiso 0.731(10) 1 calc GR . P B -1
H8C H 0.609689 0.479996 0.949499 0.122 Uiso 0.731(10) 1 calc GR . P B -1
C15 C 0.5613(12) 0.6830(10) 0.8395(4) 0.0815(14) Uani 0.731(10) 1 d DG . P B -1
H15A H 0.524602 0.659613 0.809057 0.122 Uiso 0.731(10) 1 calc GR . P B -1
H15B H 0.642954 0.665461 0.824795 0.122 Uiso 0.731(10) 1 calc GR . P B -1
H15C H 0.518821 0.762197 0.843109 0.122 Uiso 0.731(10) 1 calc GR . P B -1
O1 O 0.4931(6) 0.6454(7) 1.0074(3) 0.0815(14) Uani 1 1 d . . . . .
C1A C 0.5480(13) 0.5995(9) 0.9604(5) 0.0815(14) Uani 0.269(10) 1 d DG . P B -2
H1A H 0.593536 0.522695 0.965654 0.098 Uiso 0.269(10) 1 calc R . P B -2
N1 N 0.5503(16) 0.6480(17) 0.9010(4) 0.0815(14) Uani 0.269(10) 1 d DG . P B -2
C1B C 0.483(3) 0.7651(18) 0.8889(8) 0.0815(14) Uani 0.269(10) 1 d DG . P B -2
H1BA H 0.416534 0.791318 0.920328 0.122 Uiso 0.269(10) 1 calc GR . P B -2
H1BB H 0.454471 0.779988 0.846195 0.122 Uiso 0.269(10) 1 calc GR . P B -2
H1BC H 0.533257 0.803075 0.892162 0.122 Uiso 0.269(10) 1 calc GR . P B -2
C1C C 0.619(3) 0.586(3) 0.8480(7) 0.0815(14) Uani 0.269(10) 1 d DG . P B -2
H1CA H 0.688395 0.600614 0.837821 0.122 Uiso 0.269(10) 1 calc GR . P B -2
H1CB H 0.571393 0.607496 0.810953 0.122 Uiso 0.269(10) 1 calc GR . P B -2
H1CC H 0.643094 0.507578 0.859349 0.122 Uiso 0.269(10) 1 calc GR . P B -2
C35 C 0.2002(9) 1.1129(8) 0.7883(5) 0.0666(17) Uani 1 1 d D . . . .
H35A H 0.191241 1.140353 0.743690 0.100 Uiso 1 1 calc GR . . . .
H35B H 0.145227 1.169689 0.815432 0.100 Uiso 1 1 calc GR . . . .
H35C H 0.183908 1.047809 0.795092 0.100 Uiso 1 1 calc GR . . . .
C34 C 0.3328(11) 1.0241(10) 0.8700(5) 0.086(2) Uani 1 1 d D . . . .
H34A H 0.324988 0.955733 0.866929 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.269903 1.070635 0.898884 0.128 Uiso 1 1 calc GR . . . .
H34C H 0.408825 1.007597 0.886270 0.128 Uiso 1 1 calc GR . . . .
C36 C 0.3565(11) 1.1708(10) 0.8060(5) 0.081(2) Uani 1 1 d D . . . .
H36A H 0.429688 1.145667 0.827307 0.122 Uiso 1 1 calc GR . . . .
H36B H 0.294422 1.229809 0.828906 0.122 Uiso 1 1 calc GR . . . .
H36C H 0.367670 1.198072 0.762301 0.122 Uiso 1 1 calc GR . . . .


_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
C2 C3 1.394(8) . ?
C2 C7 1.435(8) . ?
C2 S1 1.748(7) . ?
C3 C4 1.376(9) . ?
C4 C5 1.384(8) . ?
C4 C29 1.525(10) . ?
C5 C6 1.405(9) . ?
C6 C7 1.433(9) . ?
C6 S8 1.757(7) . ?
C7 O7 1.283(7) . ?
C14 C9 1.4017 . ?
C14 C13 1.4032 . ?
C14 O14A 1.308(6) . ?
C9 C10 1.4137 . ?
C9 S8 1.742(5) . ?
C10 C11 1.4012 . ?
C11 C12 1.3905 . ?
C11 C33 1.577(10) . ?
C12 C13 1.4549 . ?
C13 S15 1.760(5) . ?
C16 C17 1.393(9) . ?
C16 C21 1.408(9) . ?
C16 S15 1.766(7) . ?
C17 C18 1.388(9) . ?
C18 C19 1.375(11) . ?
C18 C37 1.529(9) . ?
C19 C20 1.392(9) . ?
C20 C21 1.430(9) . ?
C20 S22 1.759(8) . ?
C21 O21 1.301(7) . ?
C23 C24 1.412(8) . ?
C23 C28 1.427(9) . ?
C23 S22 1.759(7) . ?
C24 C25 1.380(10) . ?
C25 C26 1.395(9) . ?
C25 C41 1.540(8) . ?
C26 C27 1.397(8) . ?
C27 C28 1.416(9) . ?
C27 S1 1.760(7) . ?
C28 O28 1.311(7) . ?
C29 C30 1.522(12) . ?
C29 C31 1.491(13) . ?
C29 C32 1.522(11) . ?
C33 C35 1.519(12) . ?
C33 C34 1.510(12) . ?
C33 C36 1.407(12) . ?
C37 C40B 1.517(15) . ?
C37 C40A 1.548(13) . ?
C37 C38B 1.544(14) . ?
C37 C39A 1.537(14) . ?
C37 C39B 1.524(14) . ?
C37 C38A 1.522(14) . ?
C41 C42 1.537(10) . ?
C41 C43 1.521(12) . ?
C41 C44 1.511(11) . ?
C50 C51 1.526(10) . ?
C50 O50 1.246(9) . ?
C50 O51 1.264(8) . ?
C51 C52 1.483(11) . ?
C52 C53 1.509(9) . ?
C53 O52 1.261(8) 2_766 ?
C53 O53 1.248(8) 2_766 ?
C60 C61 1.499(9) . ?
C60 O60 1.254(8) . ?
C60 O61 1.269(9) . ?
C61 C62 1.509(10) . ?
C62 C63 1.506(8) 2_766 ?
C63 O62 1.254(9) . ?
C63 O63 1.252(9) . ?
O1A Co1 2.100(5) . ?
O1A S1 1.453(4) . ?
O1B S1 1.428(4) . ?
O7 Co1 2.063(4) . ?
O7 Co4 2.067(4) . ?
O8A Co4 2.101(5) . ?
O8A S8 1.447(5) . ?
O8B S8 1.425(5) . ?
O009 Co1 2.208(5) . ?
O009 Co2 2.217(4) . ?
O009 Co3 2.296(5) . ?
O009 Co4 2.224(4) . ?
O14A Co3 2.074(5) . ?
O14A Co4 2.145(5) . ?
O15A Co3 2.093(5) . ?
O15A S15 1.444(5) . ?
O15B S15 1.431(5) . ?
O21 Co2 2.074(5) . ?
O21 Co3 2.040(4) . ?
O22A Co2 2.121(5) . ?
O22A S22 1.452(5) . ?
O22B S22 1.432(5) . ?
O28 Co1 2.162(4) . ?
O28 Co2 2.098(4) . ?
O50 Co4 2.025(5) . ?
O51 Co1 2.050(5) . ?
O52 Co2 2.030(5) . ?
O53 Co3 2.019(5) . ?
O60 Co1 2.009(5) . ?
O61 Co2 2.017(5) . ?
O62 Co4 2.037(4) . ?
O63 Co3 2.019(5) . ?
Co1 Co4 2.9924(16) . ?
C1 N4 1.3626 . ?
C1 O1 1.214(12) . ?
N4 C8 1.4535 . ?
N4 C15 1.4501 . ?
O1 C1A 1.2168 . ?
C1A N1 1.3635 . ?
N1 C1B 1.4529 . ?
N1 C1C 1.4492 . ?

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
C3 C2 C7 122.4(6) . . ?
C3 C2 S1 114.6(5) . . ?
C7 C2 S1 122.9(5) . . ?
C4 C3 C2 123.5(6) . . ?
C3 C4 C5 115.7(6) . . ?
C3 C4 C29 124.3(6) . . ?
C5 C4 C29 119.9(6) . . ?
C4 C5 C6 123.1(6) . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 S8 114.3(5) . . ?
C7 C6 S8 123.6(5) . . ?
C6 C7 C2 113.1(5) . . ?
O7 C7 C2 123.7(6) . . ?
O7 C7 C6 123.2(6) . . ?
C9 C14 C13 114.7 . . ?
O14A C14 C9 122.7(4) . . ?
O14A C14 C13 122.6(4) . . ?
C14 C9 C10 120.2 . . ?
C14 C9 S8 122.2(3) . . ?
C10 C9 S8 117.7(3) . . ?
C11 C10 C9 124.0 . . ?
C10 C11 C33 125.1(5) . . ?
C12 C11 C10 118.4 . . ?
C12 C11 C33 114.7(5) . . ?
C11 C12 C13 115.9 . . ?
C14 C13 C12 126.3 . . ?
C14 C13 S15 124.2(3) . . ?
C12 C13 S15 108.7(3) . . ?
C17 C16 C21 123.5(6) . . ?
C17 C16 S15 113.6(5) . . ?
C21 C16 S15 122.9(5) . . ?
C18 C17 C16 122.2(7) . . ?
C17 C18 C37 121.9(7) . . ?
C19 C18 C17 115.7(6) . . ?
C19 C18 C37 122.3(6) . . ?
C18 C19 C20 123.1(6) . . ?
C19 C20 C21 122.4(7) . . ?
C19 C20 S22 114.7(5) . . ?
C21 C20 S22 122.9(5) . . ?
C16 C21 C20 112.9(6) . . ?
O21 C21 C16 124.0(6) . . ?
O21 C21 C20 123.1(6) . . ?
C24 C23 C28 122.7(6) . . ?
C24 C23 S22 114.9(5) . . ?
C28 C23 S22 122.4(5) . . ?
C25 C24 C23 121.0(6) . . ?
C24 C25 C26 117.4(6) . . ?
C24 C25 C41 122.7(6) . . ?
C26 C25 C41 119.8(6) . . ?
C25 C26 C27 122.1(6) . . ?
C26 C27 C28 122.3(6) . . ?
C26 C27 S1 116.2(5) . . ?
C28 C27 S1 121.6(5) . . ?
C27 C28 C23 114.1(5) . . ?
O28 C28 C23 123.3(6) . . ?
O28 C28 C27 122.6(6) . . ?
C30 C29 C4 110.3(7) . . ?
C31 C29 C4 109.7(8) . . ?
C31 C29 C30 109.1(9) . . ?
C31 C29 C32 110.1(8) . . ?
C32 C29 C4 111.2(7) . . ?
C32 C29 C30 106.3(9) . . ?
C35 C33 C11 114.4(7) . . ?
C34 C33 C11 110.2(7) . . ?
C34 C33 C35 103.9(9) . . ?
C36 C33 C11 101.7(8) . . ?
C36 C33 C35 116.3(9) . . ?
C36 C33 C34 110.4(9) . . ?
C18 C37 C40A 109.8(8) . . ?
C18 C37 C38B 106.6(8) . . ?
C18 C37 C39A 110.4(8) . . ?
C40B C37 C18 106.9(9) . . ?
C40B C37 C38B 106.1(14) . . ?
C40B C37 C39B 117.4(13) . . ?
C39A C37 C40A 104.4(12) . . ?
C39B C37 C18 112.2(9) . . ?
C39B C37 C38B 107.1(13) . . ?
C38A C37 C18 113.7(8) . . ?
C38A C37 C40A 102.7(12) . . ?
C38A C37 C39A 115.0(12) . . ?
C42 C41 C25 109.4(6) . . ?
C43 C41 C25 108.8(6) . . ?
C43 C41 C42 109.3(7) . . ?
C44 C41 C25 111.5(6) . . ?
C44 C41 C42 108.2(6) . . ?
C44 C41 C43 109.7(7) . . ?
O50 C50 C51 118.7(6) . . ?
O50 C50 O51 123.8(7) . . ?
O51 C50 C51 117.5(7) . . ?
C52 C51 C50 114.8(6) . . ?
C51 C52 C53 113.6(6) . . ?
O52 C53 C52 117.9(6) 2_766 . ?
O53 C53 C52 117.5(6) 2_766 . ?
O53 C53 O52 124.6(6) 2_766 2_766 ?
O60 C60 C61 117.6(7) . . ?
O60 C60 O61 124.4(6) . . ?
O61 C60 C61 118.0(6) . . ?
C60 C61 C62 114.0(6) . . ?
C63 C62 C61 114.5(6) 2_766 . ?
O62 C63 C62 118.7(6) . 2_766 ?
O63 C63 C62 117.0(7) . 2_766 ?
O63 C63 O62 124.2(6) . . ?
S1 O1A Co1 120.1(3) . . ?
C7 O7 Co1 133.3(4) . . ?
C7 O7 Co4 133.8(4) . . ?
Co1 O7 Co4 92.86(17) . . ?
S8 O8A Co4 120.9(3) . . ?
Co1 O009 Co2 85.73(15) . . ?
Co1 O009 Co3 143.4(2) . . ?
Co1 O009 Co4 84.94(16) . . ?
Co2 O009 Co3 83.56(16) . . ?
Co2 O009 Co4 144.4(2) . . ?
Co4 O009 Co3 83.80(15) . . ?
C14 O14A Co3 130.9(4) . . ?
C14 O14A Co4 133.1(4) . . ?
Co3 O14A Co4 91.36(18) . . ?
S15 O15A Co3 118.9(3) . . ?
C21 O21 Co2 133.6(4) . . ?
C21 O21 Co3 132.4(4) . . ?
Co3 O21 Co2 93.91(18) . . ?
S22 O22A Co2 119.0(3) . . ?
C28 O28 Co1 129.8(4) . . ?
C28 O28 Co2 128.9(4) . . ?
Co2 O28 Co1 89.93(16) . . ?
C50 O50 Co4 129.0(5) . . ?
C50 O51 Co1 127.7(5) . . ?
C53 O52 Co2 128.6(5) 2_766 . ?
C53 O53 Co3 128.2(5) 2_766 . ?
C60 O60 Co1 129.0(5) . . ?
C60 O61 Co2 128.2(4) . . ?
C63 O62 Co4 128.7(4) . . ?
C63 O63 Co3 126.7(5) . . ?
O1A Co1 O009 166.15(17) . . ?
O1A Co1 O28 88.69(17) . . ?
O1A Co1 Co4 125.43(13) . . ?
O7 Co1 O1A 85.40(18) . . ?
O7 Co1 O009 83.58(18) . . ?
O7 Co1 O28 85.90(18) . . ?
O7 Co1 Co4 43.62(12) . . ?
O009 Co1 Co4 47.75(12) . . ?
O28 Co1 O009 82.19(17) . . ?
O28 Co1 Co4 102.50(13) . . ?
O51 Co1 O1A 88.4(2) . . ?
O51 Co1 O7 92.96(19) . . ?
O51 Co1 O009 100.47(19) . . ?
O51 Co1 O28 176.98(19) . . ?
O51 Co1 Co4 78.47(16) . . ?
O60 Co1 O1A 89.36(19) . . ?
O60 Co1 O7 174.7(2) . . ?
O60 Co1 O009 101.69(19) . . ?
O60 Co1 O28 94.55(18) . . ?
O60 Co1 O51 86.3(2) . . ?
O60 Co1 Co4 140.97(14) . . ?
O21 Co2 O009 85.55(18) . . ?
O21 Co2 O22A 83.83(19) . . ?
O21 Co2 O28 87.75(18) . . ?
O22A Co2 O009 168.33(18) . . ?
O28 Co2 O009 83.42(16) . . ?
O28 Co2 O22A 91.35(17) . . ?
O52 Co2 O009 94.6(2) . . ?
O52 Co2 O21 95.8(2) . . ?
O52 Co2 O22A 91.2(2) . . ?
O52 Co2 O28 175.8(2) . . ?
O61 Co2 O009 104.51(19) . . ?
O61 Co2 O21 169.9(2) . . ?
O61 Co2 O22A 86.1(2) . . ?
O61 Co2 O28 92.5(2) . . ?
O61 Co2 O52 84.4(2) . . ?
O14A Co3 O009 84.00(18) . . ?
O14A Co3 O15A 90.3(2) . . ?
O15A Co3 O009 169.75(16) . . ?
O21 Co3 O009 84.30(17) . . ?
O21 Co3 O14A 90.88(19) . . ?
O21 Co3 O15A 87.29(18) . . ?
O53 Co3 O009 98.33(19) . . ?
O53 Co3 O14A 175.96(19) . . ?
O53 Co3 O15A 87.9(2) . . ?
O53 Co3 O21 92.63(19) . . ?
O63 Co3 O009 101.38(19) . . ?
O63 Co3 O14A 93.2(2) . . ?
O63 Co3 O15A 87.4(2) . . ?
O63 Co3 O21 173.3(2) . . ?
O63 Co3 O53 83.2(2) . . ?
O7 Co4 O8A 87.43(18) . . ?
O7 Co4 O009 83.11(17) . . ?
O7 Co4 O14A 87.80(19) . . ?
O7 Co4 Co1 43.52(12) . . ?
O8A Co4 O009 166.33(18) . . ?
O8A Co4 O14A 85.6(2) . . ?
O8A Co4 Co1 127.79(16) . . ?
O009 Co4 Co1 47.31(12) . . ?
O14A Co4 O009 84.16(18) . . ?
O14A Co4 Co1 104.95(13) . . ?
O50 Co4 O7 90.2(2) . . ?
O50 Co4 O8A 85.5(2) . . ?
O50 Co4 O009 104.28(19) . . ?
O50 Co4 O14A 171.0(2) . . ?
O50 Co4 O62 83.8(2) . . ?
O50 Co4 Co1 79.32(15) . . ?
O62 Co4 O7 172.5(2) . . ?
O62 Co4 O8A 96.6(2) . . ?
O62 Co4 O009 93.97(19) . . ?
O62 Co4 O14A 98.8(2) . . ?
O62 Co4 Co1 130.34(16) . . ?
C2 S1 C27 107.7(3) . . ?
O1A S1 C2 109.2(3) . . ?
O1A S1 C27 109.3(3) . . ?
O1B S1 C2 107.0(3) . . ?
O1B S1 C27 107.1(3) . . ?
O1B S1 O1A 116.2(3) . . ?
C9 S8 C6 104.5(3) . . ?
O8A S8 C6 111.0(3) . . ?
O8A S8 C9 109.5(3) . . ?
O8B S8 C6 107.3(3) . . ?
O8B S8 C9 108.1(4) . . ?
O8B S8 O8A 115.7(3) . . ?
C13 S15 C16 105.3(3) . . ?
O15A S15 C13 107.8(3) . . ?
O15A S15 C16 110.7(3) . . ?
O15B S15 C13 109.2(4) . . ?
O15B S15 C16 107.8(3) . . ?
O15B S15 O15A 115.6(4) . . ?
C20 S22 C23 107.3(3) . . ?
O22A S22 C20 108.4(3) . . ?
O22A S22 C23 109.9(3) . . ?
O22B S22 C20 107.6(3) . . ?
O22B S22 C23 107.4(3) . . ?
O22B S22 O22A 116.0(3) . . ?
O1 C1 N4 128.4(8) . . ?
C1 N4 C8 120.5 . . ?
C1 N4 C15 121.8 . . ?
C15 N4 C8 117.7 . . ?
O1 C1A N1 126.0 . . ?
C1A N1 C1B 120.5 . . ?
C1A N1 C1C 121.8 . . ?
C1C N1 C1B 117.7 . . ?

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
C2 C3 C4 C5 -0.2(10) . . . . ?
C2 C3 C4 C29 -174.8(7) . . . . ?
C2 C7 O7 Co1 -1.1(10) . . . . ?
C2 C7 O7 Co4 178.5(5) . . . . ?
C3 C2 C7 C6 3.7(9) . . . . ?
C3 C2 C7 O7 -178.6(6) . . . . ?
C3 C2 S1 C27 89.9(5) . . . . ?
C3 C2 S1 O1A -151.5(5) . . . . ?
C3 C2 S1 O1B -25.0(6) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C3 C4 C29 C30 -141.7(8) . . . . ?
C3 C4 C29 C31 98.1(9) . . . . ?
C3 C4 C29 C32 -24.0(11) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C4 C5 C6 S8 177.7(6) . . . . ?
C5 C4 C29 C30 43.9(11) . . . . ?
C5 C4 C29 C31 -76.3(10) . . . . ?
C5 C4 C29 C32 161.6(7) . . . . ?
C5 C6 C7 C2 -2.0(10) . . . . ?
C5 C6 C7 O7 -179.8(7) . . . . ?
C5 C6 S8 C9 -88.2(6) . . . . ?
C5 C6 S8 O8A 153.9(5) . . . . ?
C5 C6 S8 O8B 26.5(7) . . . . ?
C6 C7 O7 Co1 176.4(5) . . . . ?
C6 C7 O7 Co4 -4.0(10) . . . . ?
C7 C2 C3 C4 -2.8(10) . . . . ?
C7 C2 S1 C27 -95.0(6) . . . . ?
C7 C2 S1 O1A 23.6(6) . . . . ?
C7 C2 S1 O1B 150.1(5) . . . . ?
C7 C6 S8 C9 90.3(6) . . . . ?
C7 C6 S8 O8A -27.7(7) . . . . ?
C7 C6 S8 O8B -155.1(6) . . . . ?
C14 C9 C10 C11 1.3 . . . . ?
C14 C9 S8 C6 -79.7(4) . . . . ?
C14 C9 S8 O8A 39.2(4) . . . . ?
C14 C9 S8 O8B 166.1(3) . . . . ?
C14 C13 S15 C16 74.4(4) . . . . ?
C14 C13 S15 O15A -43.7(4) . . . . ?
C14 C13 S15 O15B -170.0(3) . . . . ?
C9 C14 C13 C12 -4.7 . . . . ?
C9 C14 C13 S15 -173.2(4) . . . . ?
C9 C14 O14A Co3 -167.1(3) . . . . ?
C9 C14 O14A Co4 -18.7(7) . . . . ?
C9 C10 C11 C12 3.7 . . . . ?
C9 C10 C11 C33 167.3(6) . . . . ?
C10 C9 S8 C6 100.6(3) . . . . ?
C10 C9 S8 O8A -140.5(3) . . . . ?
C10 C9 S8 O8B -13.6(4) . . . . ?
C10 C11 C12 C13 -8.3 . . . . ?
C10 C11 C33 C35 174.9(6) . . . . ?
C10 C11 C33 C34 -68.4(9) . . . . ?
C10 C11 C33 C36 48.8(9) . . . . ?
C11 C12 C13 C14 9.5 . . . . ?
C11 C12 C13 S15 179.5(3) . . . . ?
C12 C11 C33 C35 -20.9(8) . . . . ?
C12 C11 C33 C34 95.8(8) . . . . ?
C12 C11 C33 C36 -147.1(7) . . . . ?
C12 C13 S15 C16 -95.8(3) . . . . ?
C12 C13 S15 O15A 146.1(3) . . . . ?
C12 C13 S15 O15B 19.7(3) . . . . ?
C13 C14 C9 C10 -0.8 . . . . ?
C13 C14 C9 S8 179.5(4) . . . . ?
C13 C14 O14A Co3 14.4(6) . . . . ?
C13 C14 O14A Co4 162.9(3) . . . . ?
C16 C17 C18 C19 -2.8(11) . . . . ?
C16 C17 C18 C37 -179.5(7) . . . . ?
C16 C21 O21 Co2 179.6(5) . . . . ?
C16 C21 O21 Co3 3.6(11) . . . . ?
C17 C16 C21 C20 5.5(11) . . . . ?
C17 C16 C21 O21 -176.5(7) . . . . ?
C17 C16 S15 C13 88.1(6) . . . . ?
C17 C16 S15 O15A -155.7(6) . . . . ?
C17 C16 S15 O15B -28.4(7) . . . . ?
C17 C18 C19 C20 3.2(11) . . . . ?
C17 C18 C37 C40B -48.0(13) . . . . ?
C17 C18 C37 C40A -121.4(12) . . . . ?
C17 C18 C37 C38B 65.1(13) . . . . ?
C17 C18 C37 C39A 124.0(11) . . . . ?
C17 C18 C37 C39B -178.0(11) . . . . ?
C17 C18 C37 C38A -7.0(13) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C18 C19 C20 S22 -177.0(6) . . . . ?
C19 C18 C37 C40B 135.5(12) . . . . ?
C19 C18 C37 C40A 62.1(13) . . . . ?
C19 C18 C37 C38B -111.4(13) . . . . ?
C19 C18 C37 C39A -52.5(13) . . . . ?
C19 C18 C37 C39B 5.5(13) . . . . ?
C19 C18 C37 C38A 176.5(10) . . . . ?
C19 C20 C21 C16 -5.2(10) . . . . ?
C19 C20 C21 O21 176.8(6) . . . . ?
C19 C20 S22 C23 -88.4(6) . . . . ?
C19 C20 S22 O22A 153.0(5) . . . . ?
C19 C20 S22 O22B 26.9(6) . . . . ?
C20 C21 O21 Co2 -2.6(11) . . . . ?
C20 C21 O21 Co3 -178.6(5) . . . . ?
C21 C16 C17 C18 -1.7(12) . . . . ?
C21 C16 S15 C13 -90.9(7) . . . . ?
C21 C16 S15 O15A 25.3(8) . . . . ?
C21 C16 S15 O15B 152.6(7) . . . . ?
C21 C20 S22 C23 93.6(6) . . . . ?
C21 C20 S22 O22A -25.0(7) . . . . ?
C21 C20 S22 O22B -151.1(6) . . . . ?
C23 C24 C25 C26 1.1(11) . . . . ?
C23 C24 C25 C41 -175.6(7) . . . . ?
C23 C28 O28 Co1 -157.1(5) . . . . ?
C23 C28 O28 Co2 -25.0(9) . . . . ?
C24 C23 C28 C27 -7.6(10) . . . . ?
C24 C23 C28 O28 175.1(6) . . . . ?
C24 C23 S22 C20 109.8(6) . . . . ?
C24 C23 S22 O22A -132.6(5) . . . . ?
C24 C23 S22 O22B -5.6(7) . . . . ?
C24 C25 C26 C27 -1.6(11) . . . . ?
C24 C25 C41 C42 -129.6(7) . . . . ?
C24 C25 C41 C43 111.1(9) . . . . ?
C24 C25 C41 C44 -9.9(10) . . . . ?
C25 C26 C27 C28 -2.9(11) . . . . ?
C25 C26 C27 S1 177.5(5) . . . . ?
C26 C25 C41 C42 53.8(9) . . . . ?
C26 C25 C41 C43 -65.5(9) . . . . ?
C26 C25 C41 C44 173.4(7) . . . . ?
C26 C27 C28 C23 7.1(10) . . . . ?
C26 C27 C28 O28 -175.6(6) . . . . ?
C26 C27 S1 C2 -110.0(5) . . . . ?
C26 C27 S1 O1A 131.4(5) . . . . ?
C26 C27 S1 O1B 4.8(6) . . . . ?
C27 C28 O28 Co1 25.8(9) . . . . ?
C27 C28 O28 Co2 158.0(5) . . . . ?
C28 C23 C24 C25 3.7(11) . . . . ?
C28 C23 S22 C20 -71.2(6) . . . . ?
C28 C23 S22 O22A 46.4(7) . . . . ?
C28 C23 S22 O22B 173.4(6) . . . . ?
C28 C27 S1 C2 70.4(6) . . . . ?
C28 C27 S1 O1A -48.2(6) . . . . ?
C28 C27 S1 O1B -174.8(5) . . . . ?
C29 C4 C5 C6 176.8(7) . . . . ?
C33 C11 C12 C13 -173.6(5) . . . . ?
C37 C18 C19 C20 179.8(7) . . . . ?
C41 C25 C26 C27 175.3(6) . . . . ?
C50 C51 C52 C53 61.7(8) . . . . ?
C51 C50 O50 Co4 -170.4(4) . . . . ?
C51 C50 O51 Co1 161.8(4) . . . . ?
C51 C52 C53 O52 28.8(10) . . . 2_766 ?
C51 C52 C53 O53 -152.1(7) . . . 2_766 ?
C60 C61 C62 C63 -69.8(8) . . . 2_766 ?
C61 C60 O60 Co1 -166.6(4) . . . . ?
C61 C60 O61 Co2 173.9(4) . . . . ?
C62 C63 O62 Co4 -173.3(5) 2_766 . . . ?
C62 C63 O63 Co3 154.7(5) 2_766 . . . ?
O14A C14 C9 C10 -179.4(5) . . . . ?
O14A C14 C9 S8 0.9(5) . . . . ?
O14A C14 C13 C12 173.9(5) . . . . ?
O14A C14 C13 S15 5.4(5) . . . . ?
O50 C50 C51 C52 -149.5(6) . . . . ?
O50 C50 O51 Co1 -17.2(10) . . . . ?
O51 C50 C51 C52 31.5(9) . . . . ?
O51 C50 O50 Co4 8.6(10) . . . . ?
O60 C60 C61 C62 -32.0(8) . . . . ?
O60 C60 O61 Co2 -4.0(9) . . . . ?
O61 C60 C61 C62 150.0(6) . . . . ?
O61 C60 O60 Co1 11.3(9) . . . . ?
O62 C63 O63 Co3 -23.7(10) . . . . ?
O63 C63 O62 Co4 5.0(11) . . . . ?
Co1 O1A S1 C2 -57.7(4) . . . . ?
Co1 O1A S1 C27 59.9(4) . . . . ?
Co1 O1A S1 O1B -178.8(3) . . . . ?
Co2 O22A S22 C20 61.1(4) . . . . ?
Co2 O22A S22 C23 -55.9(4) . . . . ?
Co2 O22A S22 O22B -177.9(3) . . . . ?
Co3 O15A S15 C13 59.2(4) . . . . ?
Co3 O15A S15 C16 -55.5(5) . . . . ?
Co3 O15A S15 O15B -178.4(4) . . . . ?
Co4 O8A S8 C6 53.0(5) . . . . ?
Co4 O8A S8 C9 -61.9(4) . . . . ?
Co4 O8A S8 O8B 175.6(4) . . . . ?
S1 C2 C3 C4 172.3(5) . . . . ?
S1 C2 C7 C6 -171.0(5) . . . . ?
S1 C2 C7 O7 6.7(10) . . . . ?
S1 C27 C28 C23 -173.3(5) . . . . ?
S1 C27 C28 O28 4.0(9) . . . . ?
S8 C6 C7 C2 179.7(5) . . . . ?
S8 C6 C7 O7 1.9(10) . . . . ?
S8 C9 C10 C11 -179.0(4) . . . . ?
S15 C16 C17 C18 179.2(6) . . . . ?
S15 C16 C21 C20 -175.5(5) . . . . ?
S15 C16 C21 O21 2.5(11) . . . . ?
S22 C20 C21 C16 172.7(5) . . . . ?
S22 C20 C21 O21 -5.4(10) . . . . ?
S22 C23 C24 C25 -177.3(6) . . . . ?
S22 C23 C28 C27 173.5(5) . . . . ?
S22 C23 C28 O28 -3.7(10) . . . . ?
O1 C1 N4 C8 5.8(15) . . . . ?
O1 C1 N4 C15 -174.2(15) . . . . ?
O1 C1A N1 C1B 0.0 . . . . ?
O1 C1A N1 C1C 180.0 . . . . ?

_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 -0.290 0.000 0.500 426.1 125.6 ?
2 0.452 0.280 0.885 11.4 0.0 ?
3 0.500 0.000 0.000 17.7 1.8 ?
4 0.548 0.720 0.115 11.4 0.0 ?

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

data_kmv270drombfin
_audit_block_doi                 10.5517/ccdc.csd.cc2911t7
_database_code_depnum_ccdc_archive 'CCDC 2116178'
loop_
_audit_author_name
_audit_author_address
Gubaidullin
;Kazan Federal University 
Russia
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H124 N4 O38 S8 Zn6, 10(C3 H7 N O)'
_chemical_formula_sum            'C130 H194 N14 O48 S8 Zn6'
_chemical_formula_weight         3369.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 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'
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'
Zn Zn 0.2256 1.7778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   31.887(6)
_cell_length_b                   23.216(5)
_cell_length_c                   23.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17220(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10103
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.141
_cell_measurement_theta_min      1.211
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    1.340
_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            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105374
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        28.141
_diffrn_reflns_theta_max         28.141
_diffrn_reflns_theta_min         1.211
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7931
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9717
_reflns_number_total             14774
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.037
_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)+(0.1291P)²+14.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-C41 \\sim C41-C44
 with sigma of 0.02
 C44-C41 \\sim C41-C9
 with sigma of 0.02
 C9-C41 \\sim C41-C42
 with sigma of 0.02
 C42-C41 \\sim C41-C2
 with sigma of 0.02
 C2-C41 \\sim C41-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O77) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(N77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.1
Uanis(C1A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N71) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(O71)
\\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O62) = Uanis(C62)
Uanis(C65) = Uanis(O65)
4. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Free rotating group:
 O3(C17,N4,C1A,C1B)
5.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C14(H14), C4(H4), C12(H12), C6(H6), C22(H22), C28(H28), C20(H20),
 C62(H62), C65(H65), C74(H74), C68(H68), C77(H77), C17(H17), C71(H71)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C46(H46A,H46B,H46C), C34(H34A,H34B,H34C), C70(H70A,H70B,H70C), C48(H48A,
 H48B,H48C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C66(H66A,H66B,H66C),
 C69(H69A,H69B,H69C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C78(H78A,H78B,
 H78C), C67(H67A,H67B,H67C), C63(H63A,H63B,H63C), C76(H76A,H76B,H76C), C79(H79A,
 H79B,H79C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C2(H2A,H2B,H2C),
 C0AA(H0AA,H0AB,H0AC), C9(H9A,H9B,H9C), C42(H42A,H42B,H42C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.40411(2) 0.75716(3) 0.72659(3) 0.03492(19) Uani 1 1 d . . . . .
Zn02 Zn 0.38440(2) 0.67894(3) 0.62688(3) 0.03649(19) Uani 1 1 d . . . . .
Zn03 Zn 0.37851(2) 0.84183(3) 0.63409(3) 0.03752(19) Uani 1 1 d . . . . .
S17 S 0.30118(5) 0.92270(6) 0.65940(6) 0.0360(3) Uani 1 1 d . . . . .
S25 S 0.33359(5) 0.75186(6) 0.82341(6) 0.0346(3) Uani 1 1 d . . . . .
S1 S 0.31189(5) 0.58870(6) 0.64888(6) 0.0349(3) Uani 1 1 d . . . . .
S9 S 0.28175(5) 0.75932(6) 0.48983(6) 0.0372(3) Uani 1 1 d . . . . .
O49 O 0.32273(12) 0.70630(15) 0.59730(16) 0.0356(9) Uani 1 1 d . . . . .
O26 O 0.37801(13) 0.75615(16) 0.80898(18) 0.0375(9) Uani 1 1 d . . . . .
O52 O 0.35760(12) 0.69122(16) 0.70955(17) 0.0376(9) Uani 1 1 d . . . . .
O50 O 0.31880(12) 0.81028(15) 0.60131(16) 0.0352(9) Uani 1 1 d . . . . .
O51 O 0.35378(13) 0.82157(16) 0.71454(17) 0.0369(9) Uani 1 1 d . . . . .
O59 O 0.43095(14) 0.87891(17) 0.66615(18) 0.0439(10) Uani 1 1 d . . . . .
O1 O 0.29887(13) 0.52964(15) 0.65376(17) 0.0394(9) Uani 1 1 d . . . . .
O53 O 0.40267(12) 0.76132(15) 0.63837(17) 0.0356(9) Uani 1 1 d . . . . .
O17 O 0.28388(14) 0.97900(16) 0.66910(17) 0.0423(10) Uani 1 1 d . . . . .
O25 O 0.32416(14) 0.75053(16) 0.88351(17) 0.0393(10) Uani 1 1 d . . . . .
O54 O 0.43838(13) 0.64483(17) 0.65791(19) 0.0444(10) Uani 1 1 d . . . . .
O58 O 0.44552(13) 0.82105(16) 0.74177(18) 0.0394(9) Uani 1 1 d . . . . .
O65 O 0.40195(16) 0.6647(2) 0.5443(2) 0.0573(10) Uani 1 1 d . . . . .
O62 O 0.39242(15) 0.8657(2) 0.5532(2) 0.0540(10) Uani 1 1 d . . . . .
O9 O 0.25755(15) 0.75948(16) 0.43760(17) 0.0430(10) Uani 1 1 d . . . . .
O2 O 0.35565(12) 0.59745(16) 0.63245(17) 0.0367(9) Uani 1 1 d . . . . .
O55 O 0.44681(13) 0.69301(16) 0.74142(18) 0.0416(10) Uani 1 1 d . . . . .
O18 O 0.34557(13) 0.92081(16) 0.64517(17) 0.0400(9) Uani 1 1 d . . . . .
O5 O 0.32646(14) 0.76200(17) 0.48601(17) 0.0420(10) Uani 1 1 d . . . . .
C32 C 0.32550(18) 0.6694(2) 0.7366(2) 0.0330(12) Uani 1 1 d . . . . .
C30 C 0.2665(2) 0.6002(2) 0.7451(3) 0.0419(14) Uani 1 1 d . . . . .
H30 H 0.2513 0.5690 0.7286 0.050 Uiso 1 1 calc R U . . .
C3 C 0.28021(19) 0.6219(2) 0.5960(2) 0.0343(13) Uani 1 1 d . . . . .
C8 C 0.29116(18) 0.6764(2) 0.5743(2) 0.0336(12) Uani 1 1 d . . . . .
C15 C 0.27283(19) 0.8910(2) 0.6026(2) 0.0359(13) Uani 1 1 d . . . . .
C56 C 0.45617(19) 0.6539(2) 0.7054(3) 0.0414(14) Uani 1 1 d . . . . .
C31 C 0.30159(18) 0.6225(2) 0.7146(2) 0.0339(12) Uani 1 1 d . . . . .
C27 C 0.31137(19) 0.6904(2) 0.7907(3) 0.0364(13) Uani 1 1 d . . . . .
C24 C 0.31930(18) 0.8361(2) 0.7401(2) 0.0338(12) Uani 1 1 d . . . . .
O74 O 0.47710(19) 0.7718(3) 0.5837(3) 0.087(2) Uani 1 1 d . . . . .
C21 C 0.2405(2) 0.8653(3) 0.7971(3) 0.0441(15) Uani 1 1 d . . . . .
C16 C 0.28682(18) 0.8386(2) 0.5785(2) 0.0330(12) Uani 1 1 d . . . . .
C11 C 0.26371(19) 0.8185(2) 0.5315(2) 0.0369(13) Uani 1 1 d . . . . .
C14 C 0.23643(19) 0.9185(2) 0.5832(3) 0.0374(13) Uani 1 1 d . . . . .
H14 H 0.2277 0.9533 0.6010 0.045 Uiso 1 1 calc R U . . .
C60 C 0.45286(19) 0.8634(2) 0.7089(3) 0.0397(14) Uani 1 1 d . . . . .
C19 C 0.29144(19) 0.8797(2) 0.7206(2) 0.0363(13) Uani 1 1 d . . . . .
C5 C 0.21974(18) 0.6144(2) 0.5331(3) 0.0356(13) Uani 1 1 d . . . . .
C4 C 0.24476(19) 0.5923(2) 0.5761(2) 0.0364(13) Uani 1 1 d . . . . .
H4 H 0.2378 0.5561 0.5927 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2273(2) 0.8462(2) 0.5123(3) 0.0416(14) Uani 1 1 d . . . . .
H12 H 0.2123 0.8305 0.4807 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2319(2) 0.6667(2) 0.5089(3) 0.0377(13) Uani 1 1 d . . . . .
H6 H 0.2158 0.6825 0.4784 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2534(2) 0.6214(3) 0.7970(3) 0.0441(15) Uani 1 1 d . . . . .
C7 C 0.26705(18) 0.6964(2) 0.5283(2) 0.0342(12) Uani 1 1 d . . . . .
C22 C 0.26798(19) 0.8236(2) 0.8196(3) 0.0393(14) Uani 1 1 d . . . . .
H22 H 0.2609 0.8047 0.8545 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2773(2) 0.6674(3) 0.8196(3) 0.0417(14) Uani 1 1 d . . . . .
H28 H 0.2697 0.6832 0.8558 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2538(2) 0.8936(3) 0.7487(3) 0.0434(14) Uani 1 1 d . . . . .
H20 H 0.2369 0.9237 0.7336 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1812(2) 0.5833(2) 0.5091(3) 0.0451(15) Uani 1 1 d . . . . .
C23 C 0.30527(19) 0.8094(2) 0.7920(3) 0.0376(13) Uani 1 1 d . . . . .
C13 C 0.2126(2) 0.8960(2) 0.5383(3) 0.0432(15) Uani 1 1 d . . . . .
C40 C 0.1812(2) 0.9879(3) 0.5016(3) 0.0539(18) Uani 1 1 d . . . . .
H40A H 0.1941 1.0087 0.5337 0.081 Uiso 1 1 calc R U . . .
H40B H 0.1550 1.0071 0.4907 0.081 Uiso 1 1 calc R U . . .
H40C H 0.2004 0.9877 0.4688 0.081 Uiso 1 1 calc R U . . .
C41 C 0.1986(2) 0.8799(3) 0.8253(3) 0.0545(18) Uani 1 1 d D . . . .
N74 N 0.5371(2) 0.7227(4) 0.5704(4) 0.090(2) Uani 1 1 d . . . . .
C37 C 0.1719(2) 0.9260(3) 0.5199(3) 0.0541(18) Uani 1 1 d . . . . .
N77 N 0.1822(3) 0.7351(3) 0.6613(3) 0.082(2) Uani 1 1 d . U . . .
C45 C 0.2154(3) 0.5990(4) 0.8301(3) 0.065(2) Uani 1 1 d . . . . .
C35 C 0.1422(2) 0.6206(3) 0.5189(4) 0.069(2) Uani 1 1 d . . . . .
H35A H 0.1379 0.6262 0.5603 0.103 Uiso 1 1 calc R U . . .
H35B H 0.1176 0.6013 0.5025 0.103 Uiso 1 1 calc R U . . .
H35C H 0.1460 0.6580 0.5002 0.103 Uiso 1 1 calc R U . . .
C36 C 0.1870(3) 0.5725(3) 0.4450(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.1905 0.6093 0.4250 0.098 Uiso 1 1 calc R U . . .
H36B H 0.1623 0.5525 0.4298 0.098 Uiso 1 1 calc R U . . .
H36C H 0.2120 0.5486 0.4390 0.098 Uiso 1 1 calc R U . . .
N65 N 0.4186(3) 0.7025(4) 0.4563(3) 0.098(3) Uani 1 1 d . . . . .
C62 C 0.4270(2) 0.8776(3) 0.5386(3) 0.0540(10) Uani 1 1 d . . . . .
H62 H 0.4494 0.8732 0.5653 0.065 Uiso 1 1 calc R U . . .
C65 C 0.4056(2) 0.7080(3) 0.5113(3) 0.0573(10) Uani 1 1 d . . . . .
H65 H 0.3991 0.7452 0.5257 0.069 Uiso 1 1 calc R U . . .
N68 N 0.4150(3) 0.9164(4) 0.8626(4) 0.094(3) Uani 1 1 d . . . . .
C38 C 0.1415(3) 0.9285(4) 0.5715(4) 0.081(3) Uani 1 1 d . . . . .
H38A H 0.1340 0.8893 0.5831 0.122 Uiso 1 1 calc R U . . .
H38B H 0.1161 0.9496 0.5604 0.122 Uiso 1 1 calc R U . . .
H38C H 0.1551 0.9483 0.6037 0.122 Uiso 1 1 calc R U . . .
C74 C 0.5067(3) 0.7445(3) 0.6022(5) 0.075(2) Uani 1 1 d . . . . .
H74 H 0.5081 0.7385 0.6426 0.090 Uiso 1 1 calc R U . . .
C46 C 0.2274(3) 0.5821(4) 0.8910(3) 0.088(3) Uani 1 1 d . . . . .
H46A H 0.2486 0.5517 0.8898 0.132 Uiso 1 1 calc R U . . .
H46B H 0.2025 0.5680 0.9113 0.132 Uiso 1 1 calc R U . . .
H46C H 0.2387 0.6158 0.9112 0.132 Uiso 1 1 calc R U . . .
N62 N 0.4357(3) 0.8972(4) 0.4853(4) 0.091(2) Uani 1 1 d . . . . .
C34 C 0.1739(3) 0.5250(3) 0.5383(4) 0.077(3) Uani 1 1 d . . . . .
H34A H 0.1986 0.5005 0.5328 0.116 Uiso 1 1 calc R U . . .
H34B H 0.1493 0.5063 0.5213 0.116 Uiso 1 1 calc R U . . .
H34C H 0.1691 0.5309 0.5795 0.116 Uiso 1 1 calc R U . . .
C70 C 0.3838(3) 0.9229(5) 0.8160(4) 0.093(3) Uani 1 1 d . . . . .
H70A H 0.3894 0.8945 0.7858 0.140 Uiso 1 1 calc R U . . .
H70B H 0.3856 0.9618 0.7999 0.140 Uiso 1 1 calc R U . . .
H70C H 0.3555 0.9166 0.8315 0.140 Uiso 1 1 calc R U . . .
O68 O 0.4633(3) 0.9555(4) 0.9188(4) 0.140(3) Uani 1 1 d . . . . .
C48 C 0.1824(3) 0.6504(4) 0.8358(4) 0.085(3) Uani 1 1 d . . . . .
H48A H 0.1955 0.6829 0.8559 0.128 Uiso 1 1 calc R U . . .
H48B H 0.1579 0.6372 0.8576 0.128 Uiso 1 1 calc R U . . .
H48C H 0.1735 0.6628 0.7974 0.128 Uiso 1 1 calc R U . . .
C39 C 0.1505(3) 0.8943(4) 0.4696(5) 0.098(4) Uani 1 1 d . . . . .
H39A H 0.1691 0.8946 0.4360 0.147 Uiso 1 1 calc R U . . .
H39B H 0.1241 0.9138 0.4599 0.147 Uiso 1 1 calc R U . . .
H39C H 0.1446 0.8544 0.4807 0.147 Uiso 1 1 calc R U . . .
C47 C 0.1945(4) 0.5492(5) 0.7993(4) 0.114(5) Uani 1 1 d . . . . .
H47A H 0.1855 0.5617 0.7611 0.170 Uiso 1 1 calc R U . . .
H47B H 0.1701 0.5364 0.8215 0.170 Uiso 1 1 calc R U . . .
H47C H 0.2145 0.5174 0.7956 0.170 Uiso 1 1 calc R U . . .
C66 C 0.4290(4) 0.6435(5) 0.4338(5) 0.115(4) Uani 1 1 d . . . . .
H66A H 0.4524 0.6274 0.4559 0.172 Uiso 1 1 calc R U . . .
H66B H 0.4369 0.6462 0.3932 0.172 Uiso 1 1 calc R U . . .
H66C H 0.4045 0.6184 0.4378 0.172 Uiso 1 1 calc R U . . .
C69 C 0.4204(4) 0.8586(4) 0.8858(5) 0.099(3) Uani 1 1 d . . . . .
H69A H 0.3956 0.8480 0.9082 0.148 Uiso 1 1 calc R U . . .
H69B H 0.4452 0.8577 0.9106 0.148 Uiso 1 1 calc R U . . .
H69C H 0.4241 0.8313 0.8541 0.148 Uiso 1 1 calc R U . . .
C64 C 0.4043(3) 0.9069(5) 0.4434(4) 0.093(3) Uani 1 1 d . . . . .
H64A H 0.3807 0.8808 0.4502 0.140 Uiso 1 1 calc R U . . .
H64B H 0.4159 0.9000 0.4050 0.140 Uiso 1 1 calc R U . . .
H64C H 0.3945 0.9469 0.4461 0.140 Uiso 1 1 calc R U . . .
C75 C 0.5697(3) 0.6866(5) 0.5956(5) 0.122(5) Uani 1 1 d . . . . .
H75A H 0.5688 0.6899 0.6376 0.182 Uiso 1 1 calc R U . . .
H75B H 0.5972 0.6993 0.5817 0.182 Uiso 1 1 calc R U . . .
H75C H 0.5651 0.6464 0.5845 0.182 Uiso 1 1 calc R U . . .
C78 C 0.2230(4) 0.7434(4) 0.6854(5) 0.096(3) Uani 1 1 d . U . . .
H78A H 0.2384 0.7720 0.6626 0.144 Uiso 1 1 calc R U . . .
H78B H 0.2383 0.7068 0.6851 0.144 Uiso 1 1 calc R U . . .
H78C H 0.2203 0.7572 0.7251 0.144 Uiso 1 1 calc R U . . .
O77 O 0.1323(5) 0.7713(6) 0.5986(6) 0.200(5) Uani 1 1 d . U . . .
C68 C 0.4356(3) 0.9609(5) 0.8793(6) 0.117(4) Uani 1 1 d . . . . .
H68 H 0.4304 0.9975 0.8625 0.141 Uiso 1 1 calc R U . . .
C77 C 0.1665(5) 0.7747(7) 0.6290(7) 0.132(5) Uani 1 1 d . U . . .
H77 H 0.1814 0.8101 0.6271 0.158 Uiso 1 1 calc R U . . .
C67 C 0.4196(4) 0.7578(6) 0.4207(5) 0.126(5) Uani 1 1 d . . . . .
H67A H 0.3963 0.7576 0.3933 0.188 Uiso 1 1 calc R U . . .
H67B H 0.4462 0.7601 0.3998 0.188 Uiso 1 1 calc R U . . .
H67C H 0.4170 0.7911 0.4463 0.188 Uiso 1 1 calc R U . . .
C63 C 0.4804(3) 0.9088(5) 0.4681(5) 0.115(4) Uani 1 1 d . . . . .
H63A H 0.4986 0.9052 0.5018 0.173 Uiso 1 1 calc R U . . .
H63B H 0.4826 0.9478 0.4524 0.173 Uiso 1 1 calc R U . . .
H63C H 0.4891 0.8808 0.4388 0.173 Uiso 1 1 calc R U . . .
C76 C 0.5378(5) 0.7297(7) 0.5106(6) 0.150(6) Uani 1 1 d . . . . .
H76A H 0.5286 0.6939 0.4921 0.225 Uiso 1 1 calc R U . . .
H76B H 0.5664 0.7389 0.4981 0.225 Uiso 1 1 calc R U . . .
H76C H 0.5188 0.7611 0.4997 0.225 Uiso 1 1 calc R U . . .
C79 C 0.1569(7) 0.6827(6) 0.6701(6) 0.176(8) Uani 1 1 d . U . . .
H79A H 0.1756 0.6494 0.6739 0.265 Uiso 1 1 calc R U . . .
H79B H 0.1382 0.6771 0.6372 0.265 Uiso 1 1 calc R U . . .
H79C H 0.1402 0.6868 0.7053 0.265 Uiso 1 1 calc R U . . .
C44 C 0.1978(4) 0.9483(5) 0.8349(6) 0.059(4) Uani 0.553(13) 1 d D U P A 1
H44A H 0.2214 0.9596 0.8594 0.088 Uiso 0.553(13) 1 calc R U P A 1
H44B H 0.1714 0.9593 0.8534 0.088 Uiso 0.553(13) 1 calc R U P A 1
H44C H 0.2001 0.9678 0.7976 0.088 Uiso 0.553(13) 1 calc R U P A 1
C43 C 0.1641(4) 0.8677(6) 0.7819(6) 0.059(4) Uani 0.553(13) 1 d D U P A 1
H43A H 0.1694 0.8898 0.7467 0.089 Uiso 0.553(13) 1 calc R U P A 1
H43B H 0.1370 0.8790 0.7981 0.089 Uiso 0.553(13) 1 calc R U P A 1
H43C H 0.1637 0.8265 0.7728 0.089 Uiso 0.553(13) 1 calc R U P A 1
C2 C 0.1741(6) 0.8200(6) 0.8267(8) 0.072(6) Uani 0.447(13) 1 d D U P A 2
H2A H 0.1705 0.8057 0.7873 0.108 Uiso 0.447(13) 1 calc R U P A 2
H2B H 0.1465 0.8255 0.8444 0.108 Uiso 0.447(13) 1 calc R U P A 2
H2C H 0.1902 0.7919 0.8491 0.108 Uiso 0.447(13) 1 calc R U P A 2
C0AA C 0.1686(6) 0.9141(10) 0.7888(9) 0.086(7) Uani 0.447(13) 1 d D U P A 2
H0AA H 0.1801 0.9527 0.7822 0.128 Uiso 0.447(13) 1 calc R U P A 2
H0AB H 0.1416 0.9172 0.8085 0.128 Uiso 0.447(13) 1 calc R U P A 2
H0AC H 0.1647 0.8946 0.7518 0.128 Uiso 0.447(13) 1 calc R U P A 2
C9 C 0.2036(6) 0.8910(9) 0.8892(5) 0.062(5) Uani 0.447(13) 1 d D U P A 2
H9A H 0.2233 0.8630 0.9055 0.094 Uiso 0.447(13) 1 calc R U P A 2
H9B H 0.1764 0.8871 0.9083 0.094 Uiso 0.447(13) 1 calc R U P A 2
H9C H 0.2144 0.9301 0.8952 0.094 Uiso 0.447(13) 1 calc R U P A 2
C42 C 0.1938(5) 0.8529(7) 0.8831(6) 0.068(5) Uani 0.553(13) 1 d D U P A 1
H42A H 0.1912 0.8110 0.8788 0.103 Uiso 0.553(13) 1 calc R U P A 1
H42B H 0.1687 0.8681 0.9019 0.103 Uiso 0.553(13) 1 calc R U P A 1
H42C H 0.2185 0.8616 0.9066 0.103 Uiso 0.553(13) 1 calc R U P A 1
O3 O 0.0458(3) 0.9408(4) 0.8013(4) 0.256(7) Uani 1 1 d G U . B -1
C17 C 0.0652(2) 0.9830(3) 0.8174(3) 0.139(5) Uani 1 1 d G U . B -1
H17 H 0.0621 0.9939 0.8565 0.167 Uiso 1 1 calc R U . B -1
N4 N 0.09094(16) 1.0161(2) 0.7843(2) 0.088(2) Uani 1 1 d G U . B -1
C1A C 0.0974(3) 1.0025(4) 0.7239(3) 0.122(4) Uani 1 1 d G U . B -1
H1AA H 0.0849 0.9650 0.7153 0.183 Uiso 1 1 calc R U . B -1
H1AB H 0.1276 1.0013 0.7157 0.183 Uiso 1 1 calc R U . B -1
H1AC H 0.0842 1.0322 0.7001 0.183 Uiso 1 1 calc R U . B -1
C1B C 0.1127(3) 1.0658(3) 0.8075(4) 0.102(3) Uani 1 1 d G U . B -1
H1BA H 0.1051 1.0708 0.8480 0.153 Uiso 1 1 calc R U . B -1
H1BB H 0.1047 1.1003 0.7858 0.153 Uiso 1 1 calc R U . B -1
H1BC H 0.1431 1.0598 0.8044 0.153 Uiso 1 1 calc R U . B -1
N71 N 0.4359(3) 1.0417(4) 0.6632(5) 0.111(3) Uani 1 1 d . U . . .
C73 C 0.4360(4) 1.0130(5) 0.6086(5) 0.115(4) Uani 1 1 d . U . . .
H73A H 0.4594 0.9858 0.6070 0.172 Uiso 1 1 calc R U . . .
H73B H 0.4390 1.0415 0.5778 0.172 Uiso 1 1 calc R U . . .
H73C H 0.4095 0.9921 0.6036 0.172 Uiso 1 1 calc R U . . .
C71 C 0.4081(5) 1.0317(7) 0.7032(7) 0.137(5) Uani 1 1 d . U . . .
H71 H 0.3830 1.0117 0.6937 0.165 Uiso 1 1 calc R U . . .
C72 C 0.4712(7) 1.0799(9) 0.6717(9) 0.245(10) Uani 1 1 d . U . . .
H72A H 0.4974 1.0583 0.6670 0.367 Uiso 1 1 calc R U . . .
H72B H 0.4701 1.0963 0.7105 0.367 Uiso 1 1 calc R U . . .
H72C H 0.4702 1.1111 0.6433 0.367 Uiso 1 1 calc R U . . .
O71 O 0.4147(5) 1.0498(7) 0.7593(7) 0.242(7) Uani 1 1 d . U . . .
C61 C 0.4914(2) 0.8991(3) 0.7198(3) 0.0510(17) Uani 1 1 d . . . . .
H61A H 0.4851 0.9394 0.7090 0.061 Uiso 1 1 calc R U . . .
H61B H 0.5139 0.8854 0.6937 0.061 Uiso 1 1 calc R U . . .
C57 C 0.4918(2) 0.6137(3) 0.7198(3) 0.0531(17) Uani 1 1 d . . . . .
H57A H 0.4826 0.5740 0.7105 0.064 Uiso 1 1 calc R U . . .
H57B H 0.5155 0.6229 0.6938 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn02 3.0121(10) . ?
Zn01 Zn03 3.0267(10) . ?
Zn01 O26 2.090(4) . ?
Zn01 O52 2.168(4) . ?
Zn01 O51 2.211(4) . ?
Zn01 O53 2.055(4) . ?
Zn01 O58 2.017(4) . ?
Zn01 O55 2.047(4) . ?
Zn02 O49 2.178(4) . ?
Zn02 O52 2.124(4) . ?
Zn02 O53 2.017(4) . ?
Zn02 O54 2.028(4) . ?
Zn02 O65 2.027(5) . ?
Zn02 O2 2.106(4) . ?
Zn03 O50 2.178(4) . ?
Zn03 O51 2.084(4) . ?
Zn03 O59 2.023(4) . ?
Zn03 O53 2.024(4) . ?
Zn03 O62 2.010(5) . ?
Zn03 O18 2.129(4) . ?
S17 O17 1.437(4) . ?
S17 O18 1.454(5) . ?
S17 C15 1.762(6) . ?
S17 C19 1.766(6) . ?
S25 O26 1.459(4) . ?
S25 O25 1.430(4) . ?
S25 C27 1.765(6) . ?
S25 C23 1.771(6) . ?
S1 O1 1.437(4) . ?
S1 O2 1.461(4) . ?
S1 C3 1.768(6) . ?
S1 C31 1.750(6) . ?
S9 O9 1.439(4) . ?
S9 O5 1.430(5) . ?
S9 C11 1.777(6) . ?
S9 C7 1.776(6) . ?
O49 C8 1.335(7) . ?
O52 C32 1.303(7) . ?
O50 C16 1.325(7) . ?
O51 C24 1.295(7) . ?
O59 C60 1.268(7) . ?
O54 C56 1.260(7) . ?
O58 C60 1.267(7) . ?
O65 C65 1.270(9) . ?
O62 C62 1.188(8) . ?
O55 C56 1.270(7) . ?
C32 C31 1.425(8) . ?
C32 C27 1.422(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(8) . ?
C30 C29 1.369(9) . ?
C3 C8 1.407(8) . ?
C3 C4 1.401(8) . ?
C8 C7 1.396(8) . ?
C15 C16 1.413(8) . ?
C15 C14 1.399(8) . ?
C56 C57 1.510(8) . ?
C27 C28 1.385(8) . ?
C24 C19 1.421(8) . ?
C24 C23 1.430(8) . ?
O74 C74 1.216(11) . ?
C21 C22 1.406(8) . ?
C21 C20 1.371(9) . ?
C21 C41 1.527(9) . ?
C16 C11 1.397(8) . ?
C11 C12 1.400(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(8) . ?
C60 C61 1.505(8) . ?
C19 C20 1.405(9) . ?
C5 C4 1.379(8) . ?
C5 C6 1.393(8) . ?
C5 C33 1.532(8) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(8) . ?
C29 C28 1.413(9) . ?
C29 C45 1.528(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C33 C35 1.531(10) . ?
C33 C36 1.524(10) . ?
C33 C34 1.533(8) . ?
C13 C37 1.534(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C37 1.529(9) . ?
C41 C44 1.603(11) . ?
C41 C43 1.520(11) . ?
C41 C2 1.597(13) . ?
C41 C0AA 1.504(13) . ?
C41 C9 1.517(12) . ?
C41 C42 1.492(11) . ?
N74 C74 1.320(11) . ?
N74 C75 1.459(13) . ?
N74 C76 1.401(15) . ?
C37 C38 1.544(11) . ?
C37 C39 1.542(10) . ?
N77 C78 1.433(14) . ?
N77 C77 1.288(16) . ?
N77 C79 1.473(16) . ?
C45 C46 1.517(11) . ?
C45 C48 1.597(13) . ?
C45 C47 1.514(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N65 C65 1.352(10) . ?
N65 C66 1.503(14) . ?
N65 C67 1.527(14) . ?
C62 H62 0.9500 . ?
C62 N62 1.349(10) . ?
C65 H65 0.9500 . ?
N68 C70 1.480(12) . ?
N68 C69 1.456(13) . ?
N68 C68 1.284(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C74 H74 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N62 C64 1.416(11) . ?
N62 C63 1.505(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O68 C68 1.280(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O77 C77 1.302(18) . ?
C68 H68 0.9500 . ?
C77 H77 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O3 C17 1.2184 . ?
C17 H17 0.9500 . ?
C17 N4 1.3625 . ?
N4 C1A 1.4539 . ?
N4 C1B 1.4496 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N71 C73 1.435(14) . ?
N71 C71 1.305(16) . ?
N71 C72 1.448(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71 0.9500 . ?
C71 O71 1.388(18) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C61 C61 1.508(13) 3_656 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C57 C57 1.500(13) 3_656 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn02 Zn01 Zn03 77.75(3) . . ?
O26 Zn01 Zn02 128.06(11) . . ?
O26 Zn01 Zn03 123.50(11) . . ?
O26 Zn01 O52 83.53(15) . . ?
O26 Zn01 O51 80.49(15) . . ?
O52 Zn01 Zn02 44.83(11) . . ?
O52 Zn01 Zn03 98.29(11) . . ?
O52 Zn01 O51 87.59(15) . . ?
O51 Zn01 Zn02 99.13(10) . . ?
O51 Zn01 Zn03 43.53(10) . . ?
O53 Zn01 Zn02 41.81(10) . . ?
O53 Zn01 Zn03 41.71(10) . . ?
O53 Zn01 O26 155.17(16) . . ?
O53 Zn01 O52 80.52(15) . . ?
O53 Zn01 O51 79.94(15) . . ?
O58 Zn01 Zn02 135.62(12) . . ?
O58 Zn01 Zn03 79.82(11) . . ?
O58 Zn01 O26 96.23(16) . . ?
O58 Zn01 O52 177.57(15) . . ?
O58 Zn01 O51 89.99(15) . . ?
O58 Zn01 O53 98.90(16) . . ?
O58 Zn01 O55 94.02(16) . . ?
O55 Zn01 Zn02 80.21(12) . . ?
O55 Zn01 Zn03 140.50(12) . . ?
O55 Zn01 O26 95.87(16) . . ?
O55 Zn01 O52 88.41(15) . . ?
O55 Zn01 O51 174.87(16) . . ?
O55 Zn01 O53 102.55(16) . . ?
O49 Zn02 Zn01 104.82(10) . . ?
O52 Zn02 Zn01 46.03(11) . . ?
O52 Zn02 O49 83.31(15) . . ?
O53 Zn02 Zn01 42.78(11) . . ?
O53 Zn02 O49 91.50(15) . . ?
O53 Zn02 O52 82.47(15) . . ?
O53 Zn02 O54 94.46(16) . . ?
O53 Zn02 O65 101.55(18) . . ?
O53 Zn02 O2 165.74(16) . . ?
O54 Zn02 Zn01 77.53(12) . . ?
O54 Zn02 O49 173.15(16) . . ?
O54 Zn02 O52 94.11(16) . . ?
O54 Zn02 O2 89.82(16) . . ?
O65 Zn02 Zn01 140.35(15) . . ?
O65 Zn02 O49 89.86(18) . . ?
O65 Zn02 O52 172.20(18) . . ?
O65 Zn02 O54 92.25(19) . . ?
O65 Zn02 O2 91.85(18) . . ?
O2 Zn02 Zn01 125.80(11) . . ?
O2 Zn02 O49 83.60(14) . . ?
O2 Zn02 O52 83.66(15) . . ?
O50 Zn03 Zn01 105.44(10) . . ?
O51 Zn03 Zn01 46.94(11) . . ?
O51 Zn03 O50 84.70(15) . . ?
O51 Zn03 O18 84.20(15) . . ?
O59 Zn03 Zn01 77.96(12) . . ?
O59 Zn03 O50 174.10(16) . . ?
O59 Zn03 O51 94.46(17) . . ?
O59 Zn03 O53 93.45(16) . . ?
O59 Zn03 O18 89.81(16) . . ?
O53 Zn03 Zn01 42.49(11) . . ?
O53 Zn03 O50 92.26(15) . . ?
O53 Zn03 O51 83.76(15) . . ?
O53 Zn03 O18 167.74(16) . . ?
O62 Zn03 Zn01 141.67(14) . . ?
O62 Zn03 O50 87.59(17) . . ?
O62 Zn03 O51 170.27(18) . . ?
O62 Zn03 O59 92.60(19) . . ?
O62 Zn03 O53 102.49(18) . . ?
O62 Zn03 O18 89.15(18) . . ?
O18 Zn03 Zn01 127.33(11) . . ?
O18 Zn03 O50 84.30(15) . . ?
O17 S17 O18 115.9(3) . . ?
O17 S17 C15 107.5(3) . . ?
O17 S17 C19 108.6(3) . . ?
O18 S17 C15 108.4(3) . . ?
O18 S17 C19 109.7(3) . . ?
C15 S17 C19 106.2(3) . . ?
O26 S25 C27 110.2(3) . . ?
O26 S25 C23 110.4(3) . . ?
O25 S25 O26 115.5(3) . . ?
O25 S25 C27 108.6(3) . . ?
O25 S25 C23 108.2(3) . . ?
C27 S25 C23 103.1(3) . . ?
O1 S1 O2 115.4(2) . . ?
O1 S1 C3 107.8(2) . . ?
O1 S1 C31 107.7(3) . . ?
O2 S1 C3 107.6(3) . . ?
O2 S1 C31 110.2(3) . . ?
C31 S1 C3 107.8(3) . . ?
O9 S9 C11 106.6(3) . . ?
O9 S9 C7 106.6(2) . . ?
O5 S9 O9 118.8(3) . . ?
O5 S9 C11 108.8(3) . . ?
O5 S9 C7 109.3(3) . . ?
C7 S9 C11 106.0(3) . . ?
C8 O49 Zn02 131.0(3) . . ?
S25 O26 Zn01 126.8(2) . . ?
Zn02 O52 Zn01 89.14(15) . . ?
C32 O52 Zn01 136.3(4) . . ?
C32 O52 Zn02 134.5(4) . . ?
C16 O50 Zn03 130.3(3) . . ?
Zn03 O51 Zn01 89.54(15) . . ?
C24 O51 Zn01 137.3(4) . . ?
C24 O51 Zn03 132.4(4) . . ?
C60 O59 Zn03 128.6(4) . . ?
Zn02 O53 Zn01 95.41(16) . . ?
Zn02 O53 Zn03 139.4(2) . . ?
Zn03 O53 Zn01 95.80(16) . . ?
C56 O54 Zn02 129.0(4) . . ?
C60 O58 Zn01 125.9(4) . . ?
C65 O65 Zn02 118.0(5) . . ?
C62 O62 Zn03 122.5(5) . . ?
S1 O2 Zn02 123.8(2) . . ?
C56 O55 Zn01 124.4(4) . . ?
S17 O18 Zn03 122.3(2) . . ?
O52 C32 C31 123.0(5) . . ?
O52 C32 C27 122.9(5) . . ?
C27 C32 C31 114.2(5) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.1(6) . . ?
C8 C3 S1 120.0(4) . . ?
C4 C3 S1 118.4(4) . . ?
C4 C3 C8 121.5(5) . . ?
O49 C8 C3 120.7(5) . . ?
O49 C8 C7 123.4(5) . . ?
C7 C8 C3 115.9(5) . . ?
C16 C15 S17 119.7(4) . . ?
C14 C15 S17 118.5(4) . . ?
C14 C15 C16 121.7(5) . . ?
O54 C56 O55 126.3(5) . . ?
O54 C56 C57 115.4(5) . . ?
O55 C56 C57 118.3(6) . . ?
C32 C31 S1 123.7(4) . . ?
C30 C31 S1 114.8(4) . . ?
C30 C31 C32 121.5(5) . . ?
C32 C27 S25 122.1(4) . . ?
C28 C27 S25 114.6(4) . . ?
C28 C27 C32 123.1(5) . . ?
O51 C24 C19 124.8(5) . . ?
O51 C24 C23 122.7(5) . . ?
C19 C24 C23 112.5(5) . . ?
C22 C21 C41 122.6(6) . . ?
C20 C21 C22 116.3(6) . . ?
C20 C21 C41 121.1(6) . . ?
O50 C16 C15 120.7(5) . . ?
O50 C16 C11 123.7(5) . . ?
C11 C16 C15 115.6(5) . . ?
C16 C11 S9 120.9(4) . . ?
C16 C11 C12 122.3(5) . . ?
C12 C11 S9 116.7(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H14 119.2 . . ?
O59 C60 C61 115.2(5) . . ?
O58 C60 O59 126.3(6) . . ?
O58 C60 C61 118.5(5) . . ?
C24 C19 S17 123.3(5) . . ?
C20 C19 S17 113.4(4) . . ?
C20 C19 C24 123.3(6) . . ?
C4 C5 C6 117.2(5) . . ?
C4 C5 C33 123.6(5) . . ?
C6 C5 C33 119.1(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C30 C29 C28 115.9(6) . . ?
C30 C29 C45 124.3(6) . . ?
C28 C29 C45 119.8(6) . . ?
C8 C7 S9 120.9(4) . . ?
C6 C7 S9 117.1(4) . . ?
C6 C7 C8 121.9(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C27 C28 C29 122.2(6) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C21 C20 C19 122.5(6) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C5 C33 C34 112.1(5) . . ?
C35 C33 C5 109.4(5) . . ?
C35 C33 C34 108.1(6) . . ?
C36 C33 C5 109.6(6) . . ?
C36 C33 C35 109.8(6) . . ?
C36 C33 C34 107.8(6) . . ?
C24 C23 S25 121.1(4) . . ?
C22 C23 S25 115.1(5) . . ?
C22 C23 C24 123.7(5) . . ?
C14 C13 C37 119.9(5) . . ?
C12 C13 C14 117.2(6) . . ?
C12 C13 C37 122.9(6) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C21 C41 C44 107.1(7) . . ?
C21 C41 C2 104.0(8) . . ?
C43 C41 C21 107.8(7) . . ?
C43 C41 C44 105.4(8) . . ?
C0AA C41 C21 115.5(9) . . ?
C0AA C41 C2 99.2(12) . . ?
C0AA C41 C9 122.1(12) . . ?
C9 C41 C21 111.5(9) . . ?
C9 C41 C2 100.4(12) . . ?
C42 C41 C21 112.5(7) . . ?
C42 C41 C44 106.9(9) . . ?
C42 C41 C43 116.5(11) . . ?
C74 N74 C75 121.2(10) . . ?
C74 N74 C76 121.6(10) . . ?
C76 N74 C75 117.0(10) . . ?
C13 C37 C38 109.4(6) . . ?
C13 C37 C39 111.7(6) . . ?
C40 C37 C13 109.9(6) . . ?
C40 C37 C38 107.6(6) . . ?
C40 C37 C39 108.9(6) . . ?
C39 C37 C38 109.3(7) . . ?
C78 N77 C79 123.6(10) . . ?
C77 N77 C78 119.0(11) . . ?
C77 N77 C79 117.4(12) . . ?
C29 C45 C48 108.1(6) . . ?
C46 C45 C29 111.1(7) . . ?
C46 C45 C48 106.4(7) . . ?
C47 C45 C29 111.7(6) . . ?
C47 C45 C46 110.8(8) . . ?
C47 C45 C48 108.6(8) . . ?
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 . . ?
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 . . ?
C65 N65 C66 118.8(9) . . ?
C65 N65 C67 116.1(9) . . ?
C66 N65 C67 125.0(9) . . ?
O62 C62 H62 118.9 . . ?
O62 C62 N62 122.2(7) . . ?
N62 C62 H62 118.9 . . ?
O65 C65 N65 121.8(8) . . ?
O65 C65 H65 119.1 . . ?
N65 C65 H65 119.1 . . ?
C69 N68 C70 116.3(8) . . ?
C68 N68 C70 119.0(11) . . ?
C68 N68 C69 124.7(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O74 C74 N74 124.8(11) . . ?
O74 C74 H74 117.6 . . ?
N74 C74 H74 117.6 . . ?
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 . . ?
C62 N62 C64 122.8(8) . . ?
C62 N62 C63 120.0(8) . . ?
C64 N62 C63 117.3(8) . . ?
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 . . ?
N68 C70 H70A 109.5 . . ?
N68 C70 H70B 109.5 . . ?
N68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N68 C69 H69A 109.5 . . ?
N68 C69 H69B 109.5 . . ?
N68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N62 C64 H64A 109.5 . . ?
N62 C64 H64B 109.5 . . ?
N62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N74 C75 H75A 109.5 . . ?
N74 C75 H75B 109.5 . . ?
N74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N77 C78 H78A 109.5 . . ?
N77 C78 H78B 109.5 . . ?
N77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N68 C68 H68 120.3 . . ?
O68 C68 N68 119.4(14) . . ?
O68 C68 H68 120.3 . . ?
N77 C77 O77 126.7(16) . . ?
N77 C77 H77 116.7 . . ?
O77 C77 H77 116.7 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N62 C63 H63A 109.5 . . ?
N62 C63 H63B 109.5 . . ?
N62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N74 C76 H76A 109.5 . . ?
N74 C76 H76B 109.5 . . ?
N74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N77 C79 H79A 109.5 . . ?
N77 C79 H79B 109.5 . . ?
N77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
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 . . ?
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 C2 H2A 109.5 . . ?
C41 C2 H2B 109.5 . . ?
C41 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C41 C0AA H0AA 109.5 . . ?
C41 C0AA H0AB 109.5 . . ?
C41 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C41 C9 H9A 109.5 . . ?
C41 C9 H9B 109.5 . . ?
C41 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
O3 C17 H17 117.0 . . ?
O3 C17 N4 126.0 . . ?
N4 C17 H17 117.0 . . ?
C17 N4 C1A 120.6 . . ?
C17 N4 C1B 121.8 . . ?
C1B N4 C1A 117.7 . . ?
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 . . ?
N4 C1B H1BA 109.5 . . ?
N4 C1B H1BB 109.5 . . ?
N4 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C73 N71 C72 113.8(12) . . ?
C71 N71 C73 123.3(11) . . ?
C71 N71 C72 122.8(14) . . ?
N71 C73 H73A 109.5 . . ?
N71 C73 H73B 109.5 . . ?
N71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N71 C71 H71 119.6 . . ?
N71 C71 O71 120.8(15) . . ?
O71 C71 H71 119.6 . . ?
N71 C72 H72A 109.5 . . ?
N71 C72 H72B 109.5 . . ?
N71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C61 C61 116.9(6) . 3_656 ?
C60 C61 H61A 108.1 . . ?
C60 C61 H61B 108.1 . . ?
C61 C61 H61A 108.1 3_656 . ?
C61 C61 H61B 108.1 3_656 . ?
H61A C61 H61B 107.3 . . ?
C56 C57 H57A 107.8 . . ?
C56 C57 H57B 107.8 . . ?
C57 C57 C56 118.0(6) 3_656 . ?
C57 C57 H57A 107.8 3_656 . ?
C57 C57 H57B 107.8 3_656 . ?
H57A C57 H57B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O52 C32 C31 -176.2(4) . . . . ?
Zn01 O52 C32 C27 3.6(8) . . . . ?
Zn01 O51 C24 C19 -177.6(4) . . . . ?
Zn01 O51 C24 C23 2.7(9) . . . . ?
Zn01 O58 C60 O59 13.2(9) . . . . ?
Zn01 O58 C60 C61 -165.7(4) . . . . ?
Zn01 O55 C56 O54 -7.2(9) . . . . ?
Zn01 O55 C56 C57 173.0(4) . . . . ?
Zn02 O49 C8 C3 41.4(8) . . . . ?
Zn02 O49 C8 C7 -138.9(5) . . . . ?
Zn02 O52 C32 C31 7.6(8) . . . . ?
Zn02 O52 C32 C27 -172.6(4) . . . . ?
Zn02 O54 C56 O55 -10.4(9) . . . . ?
Zn02 O54 C56 C57 169.4(4) . . . . ?
Zn02 O65 C65 N65 177.7(6) . . . . ?
Zn03 O50 C16 C15 -42.5(8) . . . . ?
Zn03 O50 C16 C11 140.3(5) . . . . ?
Zn03 O51 C24 C19 -11.0(8) . . . . ?
Zn03 O51 C24 C23 169.3(4) . . . . ?
Zn03 O59 C60 O58 -1.7(9) . . . . ?
Zn03 O59 C60 C61 177.2(4) . . . . ?
Zn03 O62 C62 N62 -175.6(6) . . . . ?
S17 C15 C16 O50 6.1(8) . . . . ?
S17 C15 C16 C11 -176.5(4) . . . . ?
S17 C15 C14 C13 179.7(5) . . . . ?
S17 C19 C20 C21 180.0(5) . . . . ?
S25 C27 C28 C29 174.4(5) . . . . ?
S1 C3 C8 O49 -7.1(8) . . . . ?
S1 C3 C8 C7 173.2(4) . . . . ?
S1 C3 C4 C5 -177.0(5) . . . . ?
S9 C11 C12 C13 -173.9(5) . . . . ?
O49 C8 C7 S9 9.5(8) . . . . ?
O49 C8 C7 C6 -173.8(5) . . . . ?
O26 S25 C27 C32 -32.4(5) . . . . ?
O26 S25 C27 C28 152.4(4) . . . . ?
O26 S25 C23 C24 28.2(5) . . . . ?
O26 S25 C23 C22 -155.5(4) . . . . ?
O52 C32 C31 S1 -0.5(8) . . . . ?
O52 C32 C31 C30 -179.4(5) . . . . ?
O52 C32 C27 S25 5.2(8) . . . . ?
O52 C32 C27 C28 180.0(5) . . . . ?
O50 C16 C11 S9 -12.1(8) . . . . ?
O50 C16 C11 C12 172.8(6) . . . . ?
O51 C24 C19 S17 -2.5(8) . . . . ?
O51 C24 C19 C20 178.6(5) . . . . ?
O51 C24 C23 S25 -2.7(8) . . . . ?
O51 C24 C23 C22 -178.8(5) . . . . ?
O59 C60 C61 C61 156.2(5) . . . 3_656 ?
O1 S1 O2 Zn02 -176.2(2) . . . . ?
O1 S1 C3 C8 -167.7(5) . . . . ?
O1 S1 C3 C4 11.4(5) . . . . ?
O1 S1 C31 C32 150.2(5) . . . . ?
O1 S1 C31 C30 -30.9(5) . . . . ?
O17 S17 O18 Zn03 176.2(2) . . . . ?
O17 S17 C15 C16 171.2(5) . . . . ?
O17 S17 C15 C14 -9.7(5) . . . . ?
O17 S17 C19 C24 -146.8(5) . . . . ?
O17 S17 C19 C20 32.2(5) . . . . ?
O25 S25 O26 Zn01 178.4(2) . . . . ?
O25 S25 C27 C32 -159.9(5) . . . . ?
O25 S25 C27 C28 24.9(5) . . . . ?
O25 S25 C23 C24 155.5(4) . . . . ?
O25 S25 C23 C22 -28.2(5) . . . . ?
O54 C56 C57 C57 -167.1(6) . . . 3_656 ?
O58 C60 C61 C61 -24.8(8) . . . 3_656 ?
O62 C62 N62 C64 2.3(14) . . . . ?
O62 C62 N62 C63 -176.9(9) . . . . ?
O9 S9 C11 C16 -165.2(5) . . . . ?
O9 S9 C11 C12 10.1(5) . . . . ?
O9 S9 C7 C8 165.4(5) . . . . ?
O9 S9 C7 C6 -11.5(5) . . . . ?
O2 S1 C3 C8 -42.6(5) . . . . ?
O2 S1 C3 C4 136.5(5) . . . . ?
O2 S1 C31 C32 23.5(6) . . . . ?
O2 S1 C31 C30 -157.6(4) . . . . ?
O55 C56 C57 C57 12.7(9) . . . 3_656 ?
O18 S17 C15 C16 45.2(5) . . . . ?
O18 S17 C15 C14 -135.7(5) . . . . ?
O18 S17 C19 C24 -19.2(6) . . . . ?
O18 S17 C19 C20 159.8(4) . . . . ?
O5 S9 C11 C16 -35.9(5) . . . . ?
O5 S9 C11 C12 139.4(5) . . . . ?
O5 S9 C7 C8 35.8(5) . . . . ?
O5 S9 C7 C6 -141.1(4) . . . . ?
C32 C27 C28 C29 -0.7(10) . . . . ?
C30 C29 C28 C27 1.0(10) . . . . ?
C30 C29 C45 C46 125.8(8) . . . . ?
C30 C29 C45 C48 -117.9(8) . . . . ?
C30 C29 C45 C47 1.6(12) . . . . ?
C3 S1 O2 Zn02 63.4(3) . . . . ?
C3 S1 C31 C32 -93.7(5) . . . . ?
C3 S1 C31 C30 85.2(5) . . . . ?
C3 C8 C7 S9 -170.8(4) . . . . ?
C3 C8 C7 C6 5.9(8) . . . . ?
C8 C3 C4 C5 2.1(9) . . . . ?
C15 S17 O18 Zn03 -62.9(3) . . . . ?
C15 S17 C19 C24 97.8(5) . . . . ?
C15 S17 C19 C20 -83.2(5) . . . . ?
C15 C16 C11 S9 170.5(4) . . . . ?
C15 C16 C11 C12 -4.6(9) . . . . ?
C15 C14 C13 C12 -2.1(9) . . . . ?
C15 C14 C13 C37 177.4(6) . . . . ?
C31 S1 O2 Zn02 -53.9(3) . . . . ?
C31 S1 C3 C8 76.3(5) . . . . ?
C31 S1 C3 C4 -104.6(5) . . . . ?
C31 C32 C27 S25 -174.9(4) . . . . ?
C31 C32 C27 C28 -0.2(8) . . . . ?
C31 C30 C29 C28 -0.4(10) . . . . ?
C31 C30 C29 C45 178.9(7) . . . . ?
C27 S25 O26 Zn01 54.8(4) . . . . ?
C27 S25 C23 C24 -89.6(5) . . . . ?
C27 S25 C23 C22 86.8(5) . . . . ?
C27 C32 C31 S1 179.6(4) . . . . ?
C27 C32 C31 C30 0.8(8) . . . . ?
C24 C19 C20 C21 -1.0(10) . . . . ?
C21 C22 C23 S25 -174.9(5) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C16 C15 C14 C13 -1.2(9) . . . . ?
C16 C11 C12 C13 1.4(10) . . . . ?
C11 S9 C7 C8 -81.4(5) . . . . ?
C11 S9 C7 C6 101.7(5) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C11 C12 C13 C37 -177.4(6) . . . . ?
C14 C15 C16 O50 -173.0(5) . . . . ?
C14 C15 C16 C11 4.5(8) . . . . ?
C14 C13 C37 C40 58.9(8) . . . . ?
C14 C13 C37 C38 -59.0(8) . . . . ?
C14 C13 C37 C39 179.9(7) . . . . ?
C19 S17 O18 Zn03 52.7(3) . . . . ?
C19 S17 C15 C16 -72.6(5) . . . . ?
C19 S17 C15 C14 106.4(5) . . . . ?
C19 C24 C23 S25 177.6(4) . . . . ?
C19 C24 C23 C22 1.5(8) . . . . ?
C5 C6 C7 S9 174.7(5) . . . . ?
C5 C6 C7 C8 -2.2(9) . . . . ?
C4 C3 C8 O49 173.8(5) . . . . ?
C4 C3 C8 C7 -5.9(8) . . . . ?
C4 C5 C6 C7 -1.9(9) . . . . ?
C4 C5 C33 C35 119.6(7) . . . . ?
C4 C5 C33 C36 -119.9(7) . . . . ?
C4 C5 C33 C34 -0.2(10) . . . . ?
C12 C13 C37 C40 -121.6(7) . . . . ?
C12 C13 C37 C38 120.5(7) . . . . ?
C12 C13 C37 C39 -0.6(10) . . . . ?
C6 C5 C4 C3 1.9(9) . . . . ?
C6 C5 C33 C35 -63.5(8) . . . . ?
C6 C5 C33 C36 56.9(8) . . . . ?
C6 C5 C33 C34 176.6(7) . . . . ?
C29 C30 C31 S1 -179.5(5) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C7 S9 C11 C16 81.5(5) . . . . ?
C7 S9 C11 C12 -103.2(5) . . . . ?
C22 C21 C20 C19 3.9(9) . . . . ?
C22 C21 C41 C44 126.7(8) . . . . ?
C22 C21 C41 C43 -120.3(8) . . . . ?
C22 C21 C41 C2 -58.1(10) . . . . ?
C22 C21 C41 C0AA -165.6(13) . . . . ?
C22 C21 C41 C9 49.3(12) . . . . ?
C22 C21 C41 C42 9.5(12) . . . . ?
C28 C29 C45 C46 -55.0(10) . . . . ?
C28 C29 C45 C48 61.4(9) . . . . ?
C28 C29 C45 C47 -179.2(8) . . . . ?
C20 C21 C22 C23 -4.1(9) . . . . ?
C20 C21 C41 C44 -51.6(9) . . . . ?
C20 C21 C41 C43 61.4(10) . . . . ?
C20 C21 C41 C2 123.7(9) . . . . ?
C20 C21 C41 C0AA 16.1(15) . . . . ?
C20 C21 C41 C9 -129.0(11) . . . . ?
C20 C21 C41 C42 -168.8(10) . . . . ?
C33 C5 C4 C3 178.8(6) . . . . ?
C33 C5 C6 C7 -179.0(6) . . . . ?
C23 S25 O26 Zn01 -58.5(4) . . . . ?
C23 S25 C27 C32 85.5(5) . . . . ?
C23 S25 C27 C28 -89.7(5) . . . . ?
C23 C24 C19 S17 177.2(4) . . . . ?
C23 C24 C19 C20 -1.7(8) . . . . ?
C41 C21 C22 C23 177.6(6) . . . . ?
C41 C21 C20 C19 -177.7(6) . . . . ?
C45 C29 C28 C27 -178.3(6) . . . . ?
C70 N68 C68 O68 -178.6(10) . . . . ?
C66 N65 C65 O65 -0.2(13) . . . . ?
C69 N68 C68 O68 0.4(18) . . . . ?
C75 N74 C74 O74 -175.0(9) . . . . ?
C78 N77 C77 O77 171.5(16) . . . . ?
C67 N65 C65 O65 177.2(9) . . . . ?
C76 N74 C74 O74 0.3(16) . . . . ?
C79 N77 C77 O77 -7(2) . . . . ?
O3 C17 N4 C1A 0.0 . . . . ?
O3 C17 N4 C1B 180.0 . . . . ?
C73 N71 C71 O71 164.7(14) . . . . ?
C72 N71 C71 O71 -11(3) . . . . ?

_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 0.000 0.000 -0.743 1200.4 308.1 '7 S1O1C2H6'
2 0.500 0.500 -0.991 1200.4 308.1 '7 S1O1C2H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni-kmv85
_audit_block_doi                 10.5517/ccdc.csd.cc2911r5
_database_code_depnum_ccdc_archive 'CCDC 2116176'
loop_
_audit_author_name
_audit_author_address
Gubaidullin
;Kazan Federal University 
Russia
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H104 Ni8 O42 S8, C12 H30 N4 Ni O6, 0.5(H8 O4), 0.5[NC3OH7]'
_chemical_formula_sum            'C108 H138 N4 Ni9 O50 S8'
_chemical_formula_weight         3077.09
_chemical_absolute_configuration unk
_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 0.3316 1.3710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0149 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1474 0.1548 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   22.981(3)
_cell_length_b                   22.981(3)
_cell_length_c                   13.534(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7148(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.010
_cell_measurement_theta_min      1.775
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23575
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        28.439
_diffrn_reflns_theta_max         31.011
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7937
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                6404
_reflns_number_total             8096
_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    'XS n/a (Sheldrick, 2008)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 2311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.051
_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)+(0.1278P)²+0.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1856
_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, All O(H,H) groups
2. Restrained distances
 N37-C38
 1.41 with sigma of 0.01
 C27A-C25 \\sim C25-C27B
 with sigma of 0.02
 C28B-C25 \\sim C25-C27A
 with sigma of 0.02
 C27B-C25 \\sim C25-C26A
 with sigma of 0.02
 C26A-C25 \\sim C25-C26B
 with sigma of 0.02
 C28A-C25 \\sim C25-C28B
 with sigma of 0.02
 C8A-C21A \\sim C8A-C21B
 with sigma of 0.02
 C21A-C8A \\sim C8A-C21B
 with sigma of 0.02
 C8B-C21B \\sim C8A-C21A
 with sigma of 0.02
 C23A-C21A \\sim C23B-C21B
 with sigma of 0.02
 C8A-C23A \\sim C8A-C23B
 with sigma of 0.04
 C21A-C24A \\sim C21B-C22B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C24B
 with sigma of 0.02
 C24A-C22A \\sim C22B-C24B
 with sigma of 0.04
 C8A-C24A \\sim C8A-C22B
 with sigma of 0.04
 C8A-C22A \\sim C8A-C24B
 with sigma of 0.04
 C23A-C24A \\sim C23B-C22B
 with sigma of 0.04
 C23A-C22A \\sim C23B-C24B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C26A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.1
Uanis(C7B) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23B) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26A) = Uanis(C28B)
Uanis(C7A) = Uanis(C7B)
Uanis(C38) = Uanis(C39)
4. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27B)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C21B)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C7B)=Sof(H7B)=
 Sof(C8B)=Sof(C9B)=Sof(H9B)=1-FVAR(2)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C21A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Fixed Sof: H40(0.5) H41A(0.5) H41B(0.5)
5.a Free rotating group:
 O41(H41A,H41B), C6(C7B,C8B,C9B,C4,C5)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
5.c Me refined with riding coordinates:
 C22A(H22A,H22B,H22C), C26A(H26D,H26E,H26F), C24B(H24D,H24E,H24F)
5.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C7A(H7A), C9A(H9A), C36(H36), C7B(H7B), C9B(H9B)
5.e Tetrahedral OH refined with riding coordinates:
 O40(H40)
5.f Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C39(H39A,H39B,H39C), C26B(H26A,H26B,H26C), C27B(H27A,
 H27B,H27C), C28B(H28A,H28B,H28C), C24A(H24A,H24B,H24C), C38(H38A,H38B,H38C),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C23B(H23D,H23E,H23F), C22B(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60200(4) 0.58834(4) 0.65310(8) 0.0448(2) Uani 1 1 d . . . . .
Ni2 Ni 0.33938(4) 0.46919(4) 0.48393(8) 0.0446(2) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.500000 1.000000 0.0683(7) Uani 1 4 d S T P . .
S10 S 0.68093(9) 0.65718(9) 0.79173(15) 0.0503(4) Uani 1 1 d . . . . .
S1 S 0.79127(8) 0.54973(9) 0.47052(16) 0.0478(4) Uani 1 1 d . . . . .
O20 O 0.5976(2) 0.6757(2) 0.6153(4) 0.0424(11) Uani 1 1 d . . . . .
O12 O 0.6388(3) 0.6106(2) 0.7877(4) 0.0515(13) Uani 1 1 d . . . . .
O29 O 0.5258(3) 0.5894(2) 0.7244(5) 0.0538(14) Uani 1 1 d . . . . .
O1 O 0.5767(2) 0.5767(2) 0.500000 0.0470(16) Uani 1 2 d S T P . .
O34 O 0.3514(3) 0.5381(2) 0.5731(5) 0.0532(13) Uani 1 1 d . . . . .
O11 O 0.7047(3) 0.6689(3) 0.8866(4) 0.0581(15) Uani 1 1 d . . . . .
O30 O 0.4725(2) 0.6414(3) 0.6207(5) 0.0534(13) Uani 1 1 d . . . . .
O3 O 0.7471(2) 0.5055(2) 0.4752(4) 0.0506(13) Uani 1 1 d . . . . .
O2 O 0.8499(2) 0.5282(3) 0.4666(4) 0.0539(13) Uani 1 1 d . . . . .
O19 O 0.6835(2) 0.5839(2) 0.5979(4) 0.0469(12) Uani 1 1 d . . . . .
O33 O 0.3974(2) 0.4959(2) 0.6989(5) 0.0518(13) Uani 1 1 d . . . . .
C14 C 0.6121(3) 0.7221(3) 0.6639(6) 0.0431(15) Uani 1 1 d . . . . .
O40 O 0.500000 0.500000 0.8553(8) 0.079(3) Uani 1 2 d S T P . .
H40 H 0.511481 0.467507 0.834643 0.118 Uiso 0.5 1 calc R U P . .
C33 C 0.3732(3) 0.5389(3) 0.6564(7) 0.0476(17) Uani 1 1 d . . . . .
C30 C 0.4794(3) 0.6139(3) 0.6981(7) 0.0475(17) Uani 1 1 d . . . . .
C18 C 0.6624(4) 0.7716(4) 0.7991(6) 0.0511(18) Uani 1 1 d . . . . .
H18 H 0.685977 0.767836 0.856426 0.061 Uiso 1 1 calc R U . . .
O35 O 0.5901(4) 0.5056(5) 1.0132(7) 0.091(3) Uani 1 1 d . . . . .
C13 C 0.6493(3) 0.7223(3) 0.7478(6) 0.0463(16) Uani 1 1 d . . . . .
C16 C 0.6086(4) 0.8294(4) 0.6880(7) 0.0517(18) Uani 1 1 d . . . . .
H16 H 0.594808 0.866024 0.665563 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5933(3) 0.7796(3) 0.6353(6) 0.0446(15) Uani 1 1 d . . . . .
N37 N 0.6835(5) 0.5209(4) 0.9696(7) 0.076(2) Uani 1 1 d D . . . .
C17 C 0.6436(4) 0.8275(4) 0.7729(7) 0.0535(19) Uani 1 1 d . . . . .
C31 C 0.4267(4) 0.6100(4) 0.7685(7) 0.0525(18) Uani 1 1 d . . . . .
H31A H 0.433944 0.579139 0.818065 0.063 Uiso 1 1 calc R U . . .
H31B H 0.422441 0.647359 0.804251 0.063 Uiso 1 1 calc R U . . .
C7A C 0.7906(9) 0.6703(10) 0.7363(15) 0.056(3) Uani 0.51(2) 1 d . U P A 1
H7A H 0.790887 0.694914 0.795687 0.067 Uiso 0.51(2) 1 calc R U P A 1
C25 C 0.6573(4) 0.8813(4) 0.8343(7) 0.065(2) Uani 1 1 d D . . . .
C8A C 0.8410(8) 0.6668(11) 0.6810(16) 0.052(5) Uani 0.51(2) 1 d D U P A 1
C9A C 0.8357(11) 0.6306(13) 0.597(2) 0.061(6) Uani 0.51(2) 1 d . U P A 1
H9A H 0.867262 0.630140 0.551376 0.073 Uiso 0.51(2) 1 calc R U P A 1
C32 C 0.3710(3) 0.5968(3) 0.7140(8) 0.0535(19) Uani 1 1 d . . . . .
H32A H 0.362829 0.628873 0.667257 0.064 Uiso 1 1 calc R U . . .
H32B H 0.338622 0.595191 0.762144 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6278(5) 0.5053(6) 0.9520(9) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.617846 0.493243 0.887051 0.092 Uiso 1 1 calc R U . . .
C23A C 0.8896(13) 0.7405(13) 0.7965(19) 0.070(8) Uani 0.51(2) 1 d D . P A 1
H23A H 0.870086 0.776158 0.774674 0.105 Uiso 0.51(2) 1 calc R U P A 1
H23B H 0.927383 0.750245 0.825469 0.105 Uiso 0.51(2) 1 calc R U P A 1
H23C H 0.865439 0.720821 0.846022 0.105 Uiso 0.51(2) 1 calc R U P A 1
C39 C 0.7274(7) 0.5187(8) 0.8946(14) 0.115(4) Uani 1 1 d . . . . .
H39A H 0.726395 0.480533 0.862258 0.173 Uiso 1 1 calc R U . . .
H39B H 0.765671 0.524749 0.924687 0.173 Uiso 1 1 calc R U . . .
H39C H 0.720030 0.549181 0.845600 0.173 Uiso 1 1 calc R U . . .
C26B C 0.7224(6) 0.8891(7) 0.8334(16) 0.074(5) Uani 0.660(15) 1 d D . P B 2
H26A H 0.741030 0.854283 0.860503 0.111 Uiso 0.660(15) 1 calc R U P B 2
H26B H 0.732814 0.922998 0.873668 0.111 Uiso 0.660(15) 1 calc R U P B 2
H26C H 0.735622 0.895247 0.765322 0.111 Uiso 0.660(15) 1 calc R U P B 2
C27B C 0.6315(7) 0.8722(7) 0.9416(10) 0.069(4) Uani 0.660(15) 1 d D . P B 2
H27A H 0.595797 0.849078 0.937521 0.103 Uiso 0.660(15) 1 calc R U P B 2
H27B H 0.622742 0.910176 0.971071 0.103 Uiso 0.660(15) 1 calc R U P B 2
H27C H 0.660093 0.851804 0.982700 0.103 Uiso 0.660(15) 1 calc R U P B 2
C21A C 0.8986(8) 0.7000(11) 0.7076(16) 0.069(6) Uani 0.51(2) 1 d D U P A 1
C28B C 0.6227(8) 0.9347(6) 0.7961(16) 0.081(5) Uani 0.660(15) 1 d D . P B 2
H28A H 0.626822 0.937496 0.724207 0.121 Uiso 0.660(15) 1 calc R U P B 2
H28B H 0.637821 0.970138 0.826974 0.121 Uiso 0.660(15) 1 calc R U P B 2
H28C H 0.581450 0.930087 0.813021 0.121 Uiso 0.660(15) 1 calc R U P B 2
C24A C 0.9120(11) 0.7366(11) 0.6238(18) 0.094(9) Uani 0.51(2) 1 d D U P A 1
H24A H 0.931065 0.713270 0.572529 0.141 Uiso 0.51(2) 1 calc R U P A 1
H24B H 0.938125 0.767976 0.644707 0.141 Uiso 0.51(2) 1 calc R U P A 1
H24C H 0.876003 0.753298 0.597443 0.141 Uiso 0.51(2) 1 calc R U P A 1
C22A C 0.9432(11) 0.6488(12) 0.737(2) 0.096(9) Uani 0.51(2) 1 d D U P A 1
H22A H 0.928442 0.627788 0.794408 0.143 Uiso 0.51(2) 1 calc R U P A 1
H22B H 0.947050 0.621759 0.680923 0.143 Uiso 0.51(2) 1 calc R U P A 1
H22C H 0.981326 0.665595 0.752016 0.143 Uiso 0.51(2) 1 calc R U P A 1
C38 C 0.7036(7) 0.5501(7) 1.0516(11) 0.115(4) Uani 1 1 d D . . . .
H38A H 0.685451 0.588633 1.054773 0.173 Uiso 1 1 calc R U . . .
H38B H 0.745912 0.554361 1.047321 0.173 Uiso 1 1 calc R U . . .
H38C H 0.693584 0.527977 1.111195 0.173 Uiso 1 1 calc R U . . .
O41 O 0.3422(3) 0.6578(3) 0.500000 0.088(3) Uani 1 2 d GS T P . .
H41A H 0.381850 0.672280 0.486690 0.132 Uiso 0.5 1 d G U P . .
H41B H 0.345614 0.644558 0.569122 0.132 Uiso 0.5 1 d G U P . .
C27A C 0.6024(9) 0.9051(13) 0.884(2) 0.066(8) Uani 0.340(15) 1 d D . P B 1
H27D H 0.571469 0.909350 0.834669 0.098 Uiso 0.340(15) 1 calc R U P B 1
H27E H 0.610886 0.943157 0.913452 0.098 Uiso 0.340(15) 1 calc R U P B 1
H27F H 0.589672 0.878143 0.935756 0.098 Uiso 0.340(15) 1 calc R U P B 1
C28A C 0.6987(15) 0.9185(18) 0.769(3) 0.094(14) Uani 0.340(15) 1 d D . P B 1
H28D H 0.718022 0.893267 0.720558 0.141 Uiso 0.340(15) 1 calc R U P B 1
H28E H 0.727956 0.937255 0.810661 0.141 Uiso 0.340(15) 1 calc R U P B 1
H28F H 0.676045 0.948256 0.734089 0.141 Uiso 0.340(15) 1 calc R U P B 1
C26A C 0.7007(15) 0.8647(13) 0.920(3) 0.081(5) Uani 0.340(15) 1 d D U P B 1
H26D H 0.709499 0.899444 0.959289 0.121 Uiso 0.340(15) 1 calc R U P B 1
H26E H 0.682907 0.835108 0.962304 0.121 Uiso 0.340(15) 1 calc R U P B 1
H26F H 0.736800 0.849369 0.891442 0.121 Uiso 0.340(15) 1 calc R U P B 1
C23B C 0.9009(16) 0.7272(11) 0.773(3) 0.080(10) Uani 0.49(2) 1 d D U P A 2
H23D H 0.938908 0.746115 0.766519 0.120 Uiso 0.49(2) 1 calc R U P A 2
H23E H 0.890250 0.725366 0.843423 0.120 Uiso 0.49(2) 1 calc R U P A 2
H23F H 0.871534 0.749561 0.737196 0.120 Uiso 0.49(2) 1 calc R U P A 2
C21B C 0.9041(8) 0.6659(11) 0.7315(16) 0.067(6) Uani 0.49(2) 1 d D U P A 2
C22B C 0.9505(11) 0.6672(17) 0.657(3) 0.123(12) Uani 0.49(2) 1 d D U P A 2
H22D H 0.934190 0.678698 0.593406 0.184 Uiso 0.49(2) 1 calc R U P A 2
H22E H 0.967914 0.628386 0.651753 0.184 Uiso 0.49(2) 1 calc R U P A 2
H22F H 0.980322 0.695221 0.677423 0.184 Uiso 0.49(2) 1 calc R U P A 2
C24B C 0.9124(19) 0.6173(15) 0.817(3) 0.132(13) Uani 0.49(2) 1 d D U P A 2
H24D H 0.879724 0.619391 0.863549 0.198 Uiso 0.49(2) 1 calc R U P A 2
H24E H 0.913798 0.578532 0.787254 0.198 Uiso 0.49(2) 1 calc R U P A 2
H24F H 0.948870 0.624683 0.852783 0.198 Uiso 0.49(2) 1 calc R U P A 2
C6 C 0.7379(3) 0.6401(3) 0.7118(4) 0.0494(17) Uani 1 1 d G . . . .
C7B C 0.7915(4) 0.6611(5) 0.7446(7) 0.056(3) Uani 0.49(2) 1 d G U P A 2
H7B H 0.793513 0.684008 0.802974 0.067 Uiso 0.49(2) 1 calc R U P A 2
C8B C 0.8421(3) 0.6485(7) 0.6919(10) 0.052(6) Uani 0.49(2) 1 d DG U P A 2
C9B C 0.8390(2) 0.6147(6) 0.6065(8) 0.040(5) Uani 0.49(2) 1 d G U P A 2
H9B H 0.873406 0.605940 0.570564 0.049 Uiso 0.49(2) 1 calc R U P A 2
C4 C 0.7854(3) 0.5937(3) 0.5737(4) 0.0515(18) Uani 1 1 d G . . A .
C5 C 0.7349(2) 0.6065(3) 0.6262(4) 0.0435(15) Uani 1 1 d G . . A .


_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
Ni1 Ni2 2.9673(15) 2_665 ?
Ni1 Ni2 2.9791(14) 8_666 ?
Ni1 O20 2.075(5) . ?
Ni1 O12 2.072(6) . ?
Ni1 O29 1.999(6) . ?
Ni1 O1 2.168(2) . ?
Ni1 O19 2.020(6) . ?
Ni1 O33 2.032(6) 2_665 ?
Ni2 O20 2.068(5) 8_666 ?
Ni2 O1 2.209(2) 2_665 ?
Ni2 O34 2.010(6) . ?
Ni2 O30 1.998(6) 8_666 ?
Ni2 O3 2.073(5) 2_665 ?
Ni2 O19 2.036(5) 2_665 ?
Ni3 O40 1.958(11) . ?
Ni3 O40 1.958(11) 7_557 ?
Ni3 O35 2.081(8) . ?
Ni3 O35 2.081(8) 7_557 ?
Ni3 O35 2.081(8) 8_667 ?
Ni3 O35 2.081(8) 2_665 ?
S10 O12 1.445(6) . ?
S10 O11 1.422(6) . ?
S10 C13 1.767(8) . ?
S10 C6 1.743(6) . ?
S1 O3 1.438(6) . ?
S1 O2 1.435(5) . ?
S1 C15 1.769(8) 7_556 ?
S1 C4 1.728(6) . ?
O20 C14 1.297(9) . ?
O29 C30 1.259(10) . ?
O34 C33 1.233(11) . ?
O30 C30 1.234(10) . ?
O19 C5 1.345(7) . ?
O33 C33 1.272(10) . ?
C14 C13 1.421(12) . ?
C14 C15 1.443(10) . ?
O40 H40 0.8400 . ?
O40 H40 0.8399 2_665 ?
C33 C32 1.544(11) . ?
C30 C31 1.542(11) . ?
C18 H18 0.9500 . ?
C18 C13 1.363(11) . ?
C18 C17 1.401(12) . ?
O35 C36 1.199(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(11) . ?
C16 C17 1.403(13) . ?
N37 C36 1.351(15) . ?
N37 C39 1.43(2) . ?
N37 C38 1.376(11) . ?
C17 C25 1.523(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.508(12) . ?
C7A H7A 0.9830 . ?
C7A C8A 1.38(3) . ?
C7A C6 1.43(2) . ?
C25 C26B 1.506(15) . ?
C25 C27B 1.582(15) . ?
C25 C28B 1.551(14) . ?
C25 C27A 1.531(19) . ?
C25 C28A 1.55(2) . ?
C25 C26A 1.58(2) . ?
C8A C9A 1.42(3) . ?
C8A C21A 1.57(2) . ?
C9A H9A 0.9500 . ?
C9A C4 1.47(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C36 H36 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A C21A 1.53(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C21A C24A 1.45(3) . ?
C21A C22A 1.61(3) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O41 H41A 0.9872 . ?
O41 H41B 0.9873 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23B C21B 1.52(3) . ?
C21B C22B 1.46(3) . ?
C21B C24B 1.62(3) . ?
C21B C8B 1.574(18) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C6 C7B 1.3949 . ?
C6 C5 1.3946 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3942 . ?
C8B C9B 1.3955 . ?
C9B H9B 0.9500 . ?
C9B C4 1.3960 . ?
C4 C5 1.3918 . ?

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
Ni2 Ni1 Ni2 91.00(4) 2_665 8_666 ?
O20 Ni1 Ni2 43.94(14) . 8_666 ?
O20 Ni1 Ni2 105.26(16) . 2_665 ?
O20 Ni1 O1 82.6(2) . . ?
O12 Ni1 Ni2 129.32(16) . 8_666 ?
O12 Ni1 Ni2 127.10(17) . 2_665 ?
O12 Ni1 O20 89.9(2) . . ?
O12 Ni1 O1 168.4(3) . . ?
O29 Ni1 Ni2 79.23(18) . 8_666 ?
O29 Ni1 Ni2 140.84(19) . 2_665 ?
O29 Ni1 O20 93.7(2) . . ?
O29 Ni1 O12 86.0(3) . . ?
O29 Ni1 O1 103.2(2) . . ?
O29 Ni1 O19 172.5(3) . . ?
O29 Ni1 O33 82.6(2) . 2_665 ?
O1 Ni1 Ni2 47.68(6) . 8_666 ?
O1 Ni1 Ni2 47.89(6) . 2_665 ?
O19 Ni1 Ni2 107.91(17) . 8_666 ?
O19 Ni1 Ni2 43.19(15) . 2_665 ?
O19 Ni1 O20 90.2(2) . . ?
O19 Ni1 O12 87.7(2) . . ?
O19 Ni1 O1 83.6(2) . . ?
O19 Ni1 O33 93.3(2) . 2_665 ?
O33 Ni1 Ni2 136.46(18) 2_665 8_666 ?
O33 Ni1 Ni2 78.91(17) 2_665 2_665 ?
O33 Ni1 O20 175.8(2) 2_665 . ?
O33 Ni1 O12 87.9(2) 2_665 . ?
O33 Ni1 O1 100.1(2) 2_665 . ?
Ni1 Ni2 Ni1 89.00(4) 2_665 8_666 ?
O20 Ni2 Ni1 44.13(14) 8_666 8_666 ?
O20 Ni2 Ni1 104.28(15) 8_666 2_665 ?
O20 Ni2 O1 81.7(2) 8_666 2_665 ?
O20 Ni2 O3 90.6(2) 8_666 2_665 ?
O1 Ni2 Ni1 46.75(6) 2_665 2_665 ?
O1 Ni2 Ni1 46.54(6) 2_665 8_666 ?
O34 Ni2 Ni1 79.94(18) . 2_665 ?
O34 Ni2 Ni1 136.85(18) . 8_666 ?
O34 Ni2 O20 175.8(2) . 8_666 ?
O34 Ni2 O1 101.4(2) . 2_665 ?
O34 Ni2 O3 86.9(2) . 2_665 ?
O34 Ni2 O19 93.0(2) . 2_665 ?
O30 Ni2 Ni1 78.68(17) 8_666 8_666 ?
O30 Ni2 Ni1 138.18(18) 8_666 2_665 ?
O30 Ni2 O20 94.2(2) 8_666 8_666 ?
O30 Ni2 O1 101.4(2) 8_666 2_665 ?
O30 Ni2 O34 82.4(2) 8_666 . ?
O30 Ni2 O3 89.0(2) 8_666 2_665 ?
O30 Ni2 O19 174.6(2) 8_666 2_665 ?
O3 Ni2 Ni1 130.73(17) 2_665 8_666 ?
O3 Ni2 Ni1 127.17(17) 2_665 2_665 ?
O3 Ni2 O1 167.4(3) 2_665 2_665 ?
O19 Ni2 Ni1 106.68(16) 2_665 8_666 ?
O19 Ni2 Ni1 42.77(16) 2_665 2_665 ?
O19 Ni2 O20 90.2(2) 2_665 8_666 ?
O19 Ni2 O1 82.2(2) 2_665 2_665 ?
O19 Ni2 O3 87.9(2) 2_665 2_665 ?
O40 Ni3 O40 180.0 . 7_557 ?
O40 Ni3 O35 85.1(2) 7_557 2_665 ?
O40 Ni3 O35 94.9(2) 7_557 7_557 ?
O40 Ni3 O35 94.9(2) . 2_665 ?
O40 Ni3 O35 94.9(2) . . ?
O40 Ni3 O35 85.1(2) . 7_557 ?
O40 Ni3 O35 85.1(2) . 8_667 ?
O40 Ni3 O35 94.9(2) 7_557 8_667 ?
O40 Ni3 O35 85.1(2) 7_557 . ?
O35 Ni3 O35 83.3(6) 8_667 2_665 ?
O35 Ni3 O35 97.5(6) 2_665 7_557 ?
O35 Ni3 O35 170.1(5) 8_667 7_557 ?
O35 Ni3 O35 97.5(6) . 8_667 ?
O35 Ni3 O35 170.1(5) . 2_665 ?
O35 Ni3 O35 83.3(6) . 7_557 ?
O12 S10 C13 109.8(4) . . ?
O12 S10 C6 108.3(3) . . ?
O11 S10 O12 115.6(4) . . ?
O11 S10 C13 107.6(4) . . ?
O11 S10 C6 108.3(4) . . ?
C6 S10 C13 106.9(4) . . ?
O3 S1 C15 109.2(4) . 7_556 ?
O3 S1 C4 108.8(3) . . ?
O2 S1 O3 114.9(4) . . ?
O2 S1 C15 107.9(4) . 7_556 ?
O2 S1 C4 107.7(3) . . ?
C4 S1 C15 108.1(3) . 7_556 ?
Ni2 O20 Ni1 91.9(2) 8_666 . ?
C14 O20 Ni1 131.2(5) . . ?
C14 O20 Ni2 131.2(5) . 8_666 ?
S10 O12 Ni1 119.3(3) . . ?
C30 O29 Ni1 127.7(6) . . ?
Ni1 O1 Ni1 147.9(4) 7_556 . ?
Ni1 O1 Ni2 85.78(11) 7_556 2_665 ?
Ni1 O1 Ni2 85.78(11) . 8_666 ?
Ni1 O1 Ni2 85.36(11) 7_556 8_666 ?
Ni1 O1 Ni2 85.36(11) . 2_665 ?
Ni2 O1 Ni2 147.5(4) 8_666 2_665 ?
C33 O34 Ni2 128.0(5) . . ?
C30 O30 Ni2 129.0(5) . 8_666 ?
S1 O3 Ni2 118.8(3) . 2_665 ?
Ni1 O19 Ni2 94.0(2) . 2_665 ?
C5 O19 Ni1 133.6(4) . . ?
C5 O19 Ni2 132.4(4) . 2_665 ?
C33 O33 Ni1 127.3(5) . 2_665 ?
O20 C14 C13 124.2(7) . . ?
O20 C14 C15 122.7(7) . . ?
C13 C14 C15 113.1(7) . . ?
Ni3 O40 H40 109.5 . . ?
Ni3 O40 H40 109.474(4) . 2_665 ?
H40 O40 H40 141.1 . 2_665 ?
O34 C33 O33 125.4(7) . . ?
O34 C33 C32 117.5(7) . . ?
O33 C33 C32 117.1(8) . . ?
O29 C30 C31 117.7(8) . . ?
O30 C30 O29 125.3(7) . . ?
O30 C30 C31 117.1(7) . . ?
C13 C18 H18 117.8 . . ?
C13 C18 C17 124.4(8) . . ?
C17 C18 H18 117.8 . . ?
C36 O35 Ni3 131.2(9) . . ?
C14 C13 S10 121.0(6) . . ?
C18 C13 S10 116.2(7) . . ?
C18 C13 C14 122.8(8) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.6(8) . . ?
C17 C16 H16 118.7 . . ?
C14 C15 S1 121.7(6) . 7_556 ?
C16 C15 S1 115.7(6) . 7_556 ?
C16 C15 C14 122.6(7) . . ?
C36 N37 C39 122.3(11) . . ?
C36 N37 C38 126.0(12) . . ?
C38 N37 C39 110.7(13) . . ?
C18 C17 C25 122.9(8) . . ?
C16 C17 C18 114.4(8) . . ?
C16 C17 C25 122.7(8) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.0(7) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C8A C7A H7A 118.2 . . ?
C8A C7A C6 123.7(16) . . ?
C6 C7A H7A 118.2 . . ?
C17 C25 C27B 108.4(9) . . ?
C17 C25 C28B 110.7(9) . . ?
C17 C25 C27A 111.1(12) . . ?
C17 C25 C28A 105.2(16) . . ?
C17 C25 C26A 109.6(12) . . ?
C26B C25 C17 107.4(9) . . ?
C26B C25 C27B 113.3(12) . . ?
C26B C25 C28B 114.3(12) . . ?
C28B C25 C27B 102.6(12) . . ?
C27A C25 C28A 124(2) . . ?
C27A C25 C26A 106.6(19) . . ?
C28A C25 C26A 99(2) . . ?
C7A C8A C9A 113.5(18) . . ?
C7A C8A C21A 123.7(18) . . ?
C9A C8A C21A 122.9(19) . . ?
C8A C9A H9A 117.3 . . ?
C8A C9A C4 125(2) . . ?
C4 C9A H9A 117.3 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 C33 113.2(7) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O35 C36 N37 124.2(12) . . ?
O35 C36 H36 117.9 . . ?
N37 C36 H36 117.9 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
N37 C39 H39A 109.5 . . ?
N37 C39 H39B 109.5 . . ?
N37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C26B H26A 109.5 . . ?
C25 C26B H26B 109.5 . . ?
C25 C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C25 C27B H27A 109.5 . . ?
C25 C27B H27B 109.5 . . ?
C25 C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C8A C21A C22A 103.8(19) . . ?
C23A C21A C8A 111.2(19) . . ?
C23A C21A C22A 109.8(19) . . ?
C24A C21A C8A 106.5(17) . . ?
C24A C21A C23A 107(2) . . ?
C24A C21A C22A 119(2) . . ?
C25 C28B H28A 109.5 . . ?
C25 C28B H28B 109.5 . . ?
C25 C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N37 C38 H38A 109.5 . . ?
N37 C38 H38B 109.5 . . ?
N37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H41A O41 H41B 101.7 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
C23B C21B C24B 112(2) . . ?
C23B C21B C8B 109(2) . . ?
C22B C21B C23B 106(2) . . ?
C22B C21B C24B 115(3) . . ?
C22B C21B C8B 115.5(17) . . ?
C8B C21B C24B 100(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C7A C6 S10 112.5(9) . . ?
C7B C6 S10 112.8(4) . . ?
C5 C6 S10 127.1(4) . . ?
C5 C6 C7A 120.1(10) . . ?
C5 C6 C7B 120.0 . . ?
C6 C7B H7B 120.0 . . ?
C8B C7B C6 120.1 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C21B 121.9(10) . . ?
C7B C8B C9B 119.8 . . ?
C9B C8B C21B 118.0(10) . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C4 120.1 . . ?
C4 C9B H9B 120.0 . . ?
C9A C4 S1 116.6(11) . . ?
C9B C4 S1 112.9(4) . . ?
C5 C4 S1 127.0(4) . . ?
C5 C4 C9A 115.2(12) . . ?
C5 C4 C9B 120.0 . . ?
O19 C5 C6 119.6(4) . . ?
O19 C5 C4 120.2(4) . . ?
C4 C5 C6 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O20 C14 C13 17.4(11) . . . . ?
Ni1 O20 C14 C15 -164.9(5) . . . . ?
Ni1 O29 C30 O30 1.4(12) . . . . ?
Ni1 O29 C30 C31 -177.9(5) . . . . ?
Ni1 O19 C5 C6 1.3(9) . . . . ?
Ni1 O19 C5 C4 177.7(5) . . . . ?
Ni1 O33 C33 O34 -9.1(12) 2_665 . . . ?
Ni1 O33 C33 C32 171.0(5) 2_665 . . . ?
Ni2 O20 C14 C13 163.0(6) 8_666 . . . ?
Ni2 O20 C14 C15 -19.3(11) 8_666 . . . ?
Ni2 O34 C33 O33 6.8(12) . . . . ?
Ni2 O34 C33 C32 -173.3(5) . . . . ?
Ni2 O30 C30 O29 -3.7(13) 8_666 . . . ?
Ni2 O30 C30 C31 175.6(5) 8_666 . . . ?
Ni2 O19 C5 C6 -177.2(5) 2_665 . . . ?
Ni2 O19 C5 C4 -0.8(9) 2_665 . . . ?
Ni3 O35 C36 N37 166.1(9) . . . . ?
S10 C6 C7B C8B 176.5(5) . . . . ?
S10 C6 C5 O19 0.6(9) . . . . ?
S10 C6 C5 C4 -175.8(6) . . . . ?
S1 C4 C5 O19 -0.1(8) . . . . ?
S1 C4 C5 C6 176.2(6) . . . . ?
O20 C14 C13 S10 1.5(11) . . . . ?
O20 C14 C13 C18 -178.0(8) . . . . ?
O20 C14 C15 S1 -1.2(11) . . . 7_556 ?
O20 C14 C15 C16 179.5(7) . . . . ?
O12 S10 C13 C14 -40.9(7) . . . . ?
O12 S10 C13 C18 138.7(6) . . . . ?
O12 S10 C6 C7A -158.0(13) . . . . ?
O12 S10 C6 C7B -147.5(6) . . . . ?
O12 S10 C6 C5 28.7(7) . . . . ?
O29 C30 C31 C32 -136.3(8) . . . . ?
O34 C33 C32 C31 -138.7(8) . . . . ?
O11 S10 O12 Ni1 -178.9(4) . . . . ?
O11 S10 C13 C14 -167.5(6) . . . . ?
O11 S10 C13 C18 12.0(8) . . . . ?
O11 S10 C6 C7A -31.9(14) . . . . ?
O11 S10 C6 C7B -21.4(6) . . . . ?
O11 S10 C6 C5 154.8(6) . . . . ?
O30 C30 C31 C32 44.3(10) . . . . ?
O3 S1 C4 C9A 163.4(14) . . . . ?
O3 S1 C4 C9B 146.7(6) . . . . ?
O3 S1 C4 C5 -29.9(6) . . . . ?
O2 S1 O3 Ni2 178.8(4) . . . 2_665 ?
O2 S1 C4 C9A 38.3(14) . . . . ?
O2 S1 C4 C9B 21.5(6) . . . . ?
O2 S1 C4 C5 -155.1(6) . . . . ?
O33 C33 C32 C31 41.3(11) . . . . ?
C30 C31 C32 C33 59.3(10) . . . . ?
C18 C17 C25 C26B 63.5(13) . . . . ?
C18 C17 C25 C27B -59.2(12) . . . . ?
C18 C17 C25 C28B -171.0(12) . . . . ?
C18 C17 C25 C27A -110.7(16) . . . . ?
C18 C17 C25 C28A 113(2) . . . . ?
C18 C17 C25 C26A 7(2) . . . . ?
C13 S10 O12 Ni1 59.2(5) . . . . ?
C13 S10 C6 C7A 83.8(13) . . . . ?
C13 S10 C6 C7B 94.2(6) . . . . ?
C13 S10 C6 C5 -89.6(7) . . . . ?
C13 C14 C15 S1 176.8(5) . . . 7_556 ?
C13 C14 C15 C16 -2.6(11) . . . . ?
C13 C18 C17 C16 0.6(13) . . . . ?
C13 C18 C17 C25 177.7(8) . . . . ?
C16 C17 C25 C26B -119.6(12) . . . . ?
C16 C17 C25 C27B 117.7(10) . . . . ?
C16 C17 C25 C28B 5.9(15) . . . . ?
C16 C17 C25 C27A 66.2(17) . . . . ?
C16 C17 C25 C28A -70(2) . . . . ?
C16 C17 C25 C26A -176.3(19) . . . . ?
C15 S1 O3 Ni2 -59.9(5) 7_556 . . 2_665 ?
C15 S1 C4 C9A -78.1(14) 7_556 . . . ?
C15 S1 C4 C9B -94.8(6) 7_556 . . . ?
C15 S1 C4 C5 88.6(6) 7_556 . . . ?
C15 C14 C13 S10 -176.4(5) . . . . ?
C15 C14 C13 C18 4.1(11) . . . . ?
C15 C16 C17 C18 1.0(13) . . . . ?
C15 C16 C17 C25 -176.2(8) . . . . ?
C17 C18 C13 S10 177.1(7) . . . . ?
C17 C18 C13 C14 -3.3(13) . . . . ?
C17 C16 C15 S1 -179.2(7) . . . 7_556 ?
C17 C16 C15 C14 0.1(13) . . . . ?
C7A C8A C9A C4 -8(4) . . . . ?
C7A C8A C21A C23A -5(3) . . . . ?
C7A C8A C21A C24A -121(3) . . . . ?
C7A C8A C21A C22A 113(3) . . . . ?
C7A C6 C5 O19 -172.3(14) . . . . ?
C7A C6 C5 C4 11.3(16) . . . . ?
C8A C7A C6 S10 -176.2(19) . . . . ?
C8A C7A C6 C5 -2(3) . . . . ?
C8A C9A C4 S1 -176(2) . . . . ?
C8A C9A C4 C5 16(3) . . . . ?
C9A C8A C21A C23A 174(2) . . . . ?
C9A C8A C21A C24A 58(3) . . . . ?
C9A C8A C21A C22A -68(3) . . . . ?
C9A C4 C5 O19 166.6(14) . . . . ?
C9A C4 C5 C6 -17.0(15) . . . . ?
C39 N37 C36 O35 178.7(14) . . . . ?
C21A C8A C9A C4 173(2) . . . . ?
C38 N37 C36 O35 -14(2) . . . . ?
C23B C21B C8B C7B -43(2) . . . . ?
C23B C21B C8B C9B 143.6(18) . . . . ?
C21B C8B C9B C4 174.1(16) . . . . ?
C22B C21B C8B C7B -161(2) . . . . ?
C22B C21B C8B C9B 25(3) . . . . ?
C24B C21B C8B C7B 75(2) . . . . ?
C24B C21B C8B C9B -99(2) . . . . ?
C6 S10 O12 Ni1 -57.2(5) . . . . ?
C6 S10 C13 C14 76.4(7) . . . . ?
C6 S10 C13 C18 -104.1(6) . . . . ?
C6 C7A C8A C9A 0(4) . . . . ?
C6 C7A C8A C21A 180(2) . . . . ?
C6 C7B C8B C21B -173.8(17) . . . . ?
C6 C7B C8B C9B -0.2 . . . . ?
C7B C6 C5 O19 176.6(8) . . . . ?
C7B C6 C5 C4 0.2 . . . . ?
C7B C8B C9B C4 0.2 . . . . ?
C8B C9B C4 S1 -176.9(5) . . . . ?
C8B C9B C4 C5 0.0 . . . . ?
C9B C4 C5 O19 -176.6(9) . . . . ?
C9B C4 C5 C6 -0.2 . . . . ?
C4 S1 O3 Ni2 58.0(5) . . . 2_665 ?
C5 C6 C7B C8B 0.0 . . . . ?

_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 0.000 0.000 0.000 25.7 10.3 '1 H2O1'
2 0.000 0.500 -0.575 259.6 65.0 '1.5 NC3OH7'
3 0.204 0.204 0.500 126.6 29.0 '0.75 N1C3O1H7'
4 0.296 0.704 1.000 126.6 27.9 '0.75 N1C3O1H7'
5 0.242 0.242 0.000 8.8 6.0 '0.5 H2O'
6 0.258 0.742 0.500 8.8 6.2 '0.5 H2O'
7 0.500 0.000 -0.685 259.6 65.1 '1.5 NC3OH7'
8 0.500 0.500 0.500 25.7 10.2 '1 H2O1'
9 0.704 0.296 0.000 126.6 28.4 '0.75 N1C3O1H7'
10 0.796 0.796 0.500 126.6 27.7 '0.75 N1C3O1H7'
11 0.742 0.258 0.500 8.8 6.0 '0.5 H2O'
12 0.758 0.758 0.000 8.8 6.1 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ant79_corr
_audit_block_doi                 10.5517/ccdc.csd.cc2911s6
_database_code_depnum_ccdc_archive 'CCDC 2116177'
loop_
_audit_author_name
_audit_author_address
Gubaidullin
;Kazan Federal University 
Russia
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H104 Co8 O42 S8, C12 H30 Co N4 O6, 2(O), 4(C3 H7 N O)'
_chemical_formula_sum            'C120 H162 Co9 N8 O54 S8'
_chemical_formula_weight         3367.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C120H162Co9N8O54S8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   22.99439(4)
_cell_length_b                   22.99439(4)
_cell_length_c                   13.59342(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7187.41(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    157601
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1090
_cell_measurement_theta_min      2.0510
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    9.769
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3482
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1086
-1 1 0 0.0592
1 1 0 0.0921
-1 -1 0 0.0134
0 0 1 0.1616
0 0 -1 0.1578

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.106
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9992 -1.0003 0.0001 0.0406 -0.0834 -0.0191
-0.9992 1.0003 -0.0001 -0.0406 0.0834 0.0191
1.0005 0.9982 0.0001 0.0633 0.0435 -0.0554
-1.0005 -0.9982 -0.0001 -0.0633 -0.0435 0.0554
-0.0012 -0.0000 0.9997 0.0687 0.0132 0.0891
0.0012 0.0000 -0.9997 -0.0687 -0.0132 -0.0891

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            217463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  59.00   0.50    4.00    --   56.00  77.00  79.47   52
  2  ω     79.00 117.00   0.50    4.00    --   52.00  82.00  43.64   76
  3  ω     97.00 128.00   0.50    4.00    --   56.00  77.00  79.47   62
  4  ω     91.00 117.00   0.50   12.00    --  105.86 104.00 130.00   52
  5  ω     35.00  61.00   0.50    4.00    --   60.00  83.00 127.21   52
  6  ω     36.00  62.00   0.50    4.00    --   60.00  81.00 159.84   52
  7  ω     18.00  43.00   0.50    4.00    --   48.00  92.00 165.04   50
  8  ω      5.00  30.00   0.50    4.00    --   36.00  94.00  78.09   50
  9  ω     19.00  45.00   0.50    4.00    --   48.00  90.00  99.34   52
 10  ω     35.00  60.00   0.50    4.00    --   60.00  83.00  93.92   50
 11  ω     40.00  73.00   0.50    4.00    --   64.00  80.00  39.95   66
 12  ω     50.00  82.00   0.50    4.00    --   72.00  76.00 -21.70   64
 13  ω     93.00 136.00   0.50    4.00    --   64.00  79.00 -63.69   86
 14  ω    105.00 131.00   0.50    4.00    --   68.00  78.00 -41.01   52
 15  ω     49.00  75.00   0.50    4.00    --   72.00  77.00-121.19   52
 16  ω     35.00  60.00   0.50    4.00    --   60.00  83.00-176.85   50
 17  ω     35.00  60.00   0.50    4.00    --   60.00  82.00-129.59   50
 18  ω     35.00  96.00   0.50    4.00    --   60.00  82.00-102.06  122
 19  ω     40.00  65.00   0.50    4.00    --   64.00  81.00  -2.37   50
 20  ω     40.00  65.00   0.50    4.00    --   64.00  79.00 -63.69   50
 21  ω     45.00  82.00   0.50    4.00    --   68.00  78.00 -41.01   74
 22  ω     28.00  59.00   0.50    4.00    --   52.00  82.00  43.64   62
 23  ω     16.00  41.00   0.50    4.00    --   44.00  89.00  23.42   50
 24  ω     20.00  46.00   0.50    4.00    --   48.00  88.00 -10.84   52
 25  ω     15.00  41.00   0.50    4.00    --   44.00  90.00 -72.45   52
 26  ω     20.00  45.00   0.50    4.00    --   48.00  88.00-115.65   50
 27  ω    -17.00  17.00   0.50    4.00    --   16.00  98.00-120.18   68
 28  ω    -48.00 -17.00   0.50    4.00    --    4.00 134.00 -78.67   62
 29  ω    -15.00  10.00   0.50    4.00    --   20.00 102.00  26.99   50
 30  ω    -35.00  -9.00   0.50    4.00    --   12.00 124.00  47.49   52
 31  ω    -54.00 -28.00   0.50    4.00    --   12.00 156.00  86.48   52
 32  ω     -6.00  21.00   0.50    4.00    --   28.00 101.00 145.18   54
 33  ω    -62.00 -10.00   0.50    4.00    --  -47.45  57.00  90.00  104
 34  ω    -84.00   7.00   0.50    4.00    --  -47.45 104.00 130.00  182
 35  ω     33.00 110.00   0.50   12.00    --  105.86 -61.00  60.00  154
 36  ω     33.00 107.00   0.50   12.00    --  105.86-104.00  28.00  148
 37  ω     35.00 104.00   0.50   12.00    --  105.86 -94.00  30.00  138
 38  ω     34.00 119.00   0.50   12.00    --  105.86 -77.00 120.00  170
 39  ω     16.00  58.00   0.50    4.00    --   47.45-104.00  28.00   84
 40  ω     33.00 117.00   0.50   12.00    --  105.86-125.00-150.00  168
 41  ω     34.00 129.00   0.50   12.00    --  105.86 -77.00-150.00  190
 42  ω     39.00 122.00   0.50   12.00    --  105.86 -61.00-150.00  166
 43  ω    -72.00 -44.00   0.50    4.00    --  -68.00 -80.00-155.65   56
 44  ω    -87.00 -61.00   0.50   12.00    --  -84.00 -76.00 -85.58   52
 45  ω    -90.00 -49.00   0.50    4.00    --  -72.00 -76.00-123.06   82
 46  ω    -86.00 -61.00   0.50   12.00    --  -84.00 -76.00 -61.71   50
 47  ω    -81.00 -54.00   0.50   12.00    --  -80.00 -83.00 -13.35   54
 48  ω    -77.00 -51.00   0.50    4.00    --  -76.00 -82.00  34.53   52
 49  ω    -79.00 -54.00   0.50   12.00    --  -80.00 -83.00  96.20   50
 50  ω    -74.00 -48.00   0.50    4.00    --  -72.00 -82.00 130.89   52
 51  ω    -76.00 -50.00   0.50    4.00    --  -76.00 -83.00 116.08   52
 52  ω    -88.00 -51.00   0.50    4.00    --  -72.00 -83.00  67.51   74
 53  ω    -82.00 -52.00   0.50    4.00    --  -76.00 -82.00 154.03   60
 54  ω    -90.00 -65.00   0.50   12.00    --  -88.00 -76.00 116.03   50
 55  ω    -96.00 -71.00   0.50   12.00    --  -92.00 -73.00 105.61   50
 56  ω    -99.00 -66.00   0.50   12.00    --  -88.00 -74.00 149.55   66
 57  ω   -107.00 -66.00   0.50   12.00    --  -88.00 -74.00 170.19   82
 58  ω   -124.00 -98.00   0.50   12.00    --  -88.00 -76.00 116.03   52
 59  ω   -140.00 -65.00   0.50   12.00    --  -88.00 -79.00  92.09  150
 60  ω    -91.00 -66.00   0.50   12.00    --  -88.00 -74.00  49.56   50
 61  ω    -89.00 -62.00   0.50   12.00    --  -84.00 -74.00   6.30   54
 62  ω    -91.00 -66.00   0.50   12.00    --  -88.00 -74.00 -43.68   50
 63  ω    -93.00 -67.00   0.50   12.00    --  -88.00 -75.00 -10.18   52
 64  ω    -96.00 -70.00   0.50   12.00    --  -92.00 -74.00 -67.71   52
 65  ω    -94.00 -66.00   0.50   12.00    --  -88.00 -75.00-119.56   56
 66  ω    -91.00 -62.00   0.50   12.00    --  -88.00 -83.00-135.65   58
 67  ω    -99.00 -70.00   0.50   12.00    --  -92.00 -74.00-124.00   58
 68  ω   -110.00 -76.00   0.50   12.00    -- -100.00 -80.00 -65.01   68
 69  ω   -100.00 -67.00   0.50   12.00    --  -88.00 -73.00  23.02   66
 70  ω   -137.00-111.00   0.50   12.00    --  -88.00 -73.00  23.02   52
 71  ω   -129.00 -74.00   0.50   12.00    --  -96.00 -77.00 -12.37  110
 72  ω   -142.00-116.00   0.50   12.00    --  -80.00 -83.00 -13.35   52
 73  ω   -146.00-117.00   0.50   12.00    --  -88.00 -75.00 -10.18   58
 74  ω   -149.00 -81.00   0.50   12.00    -- -105.86-104.00  28.00  136
 75  ω   -150.00 -77.00   0.50   12.00    --  -96.00 -68.00 -60.01  146
 76  ω   -131.00-104.00   0.50    4.00    --  -68.00 -80.00-155.65   54
 77  ω   -127.00 -50.00   0.50    4.00    --  -76.00 -83.00-173.45  154
 78  ω   -140.00-106.00   0.50   12.00    --  -88.00 -83.00-135.65   68
 79  ω   -146.00-111.00   0.50   12.00    --  -88.00 -75.00-119.56   70
 80  ω   -155.00-122.00   0.50   12.00    --  -88.00 -74.00 -43.68   66
 81  ω   -164.00-133.00   0.50   12.00    --  -92.00 -74.00 -67.71   62
 82  ω   -162.00 -73.00   0.50   12.00    --  -96.00 -77.00 -87.71  178
 83  ω   -161.00-109.00   0.50   12.00    --  -88.00 -74.00  49.56  104
 84  ω   -160.00-106.00   0.50   12.00    --  -88.00 -74.00 149.55  108
 85  ω   -145.00-120.00   0.50   12.00    --  -88.00 -74.00 170.19   50
 86  ω   -159.00-128.00   0.50   12.00    --  -88.00 -76.00 116.03   62
 87  ω   -162.00 -70.00   0.50   12.00    --  -92.00 -75.00 136.59  184
 88  ω   -163.00-118.00   0.50   12.00    --  -92.00 -73.00 105.61   90
 89  ω   -160.00 -73.00   0.50   12.00    --  -96.00 -76.00  81.07  174
 90  ω   -168.00 -73.00   0.50   12.00    --  -96.00 -77.00  43.56  190
 91  ω   -165.00 -74.00   0.50   12.00    --  -96.00 -76.00 -99.80  182
 92  ω   -159.00 -73.00   0.50   12.00    --  -92.00 -74.00-149.24  172
 93  ω   -165.00 -69.00   0.50   12.00    --  -92.00 -76.00-167.13  192
 94  ω   -168.00-139.00   0.50   12.00    --  -96.00 -77.00 -12.37   58
 95  ω   -173.00-147.00   0.50   12.00    -- -100.00 -80.00 -65.01   52
 96  ω   -110.00 -84.00   0.50   12.00    -- -105.86 104.00 130.00   52
 97  ω    -72.00 -34.00   0.50   12.00    -- -105.86 125.00 -90.00   76
 98  ω   -112.00 -86.00   0.50   12.00    -- -105.86 125.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519973000
_diffrn_orient_matrix_UB_12      0.0113100000
_diffrn_orient_matrix_UB_13      0.0688243000
_diffrn_orient_matrix_UB_21      -0.0198982000
_diffrn_orient_matrix_UB_22      0.0634993000
_diffrn_orient_matrix_UB_23      0.0131447000
_diffrn_orient_matrix_UB_31      -0.0372729000
_diffrn_orient_matrix_UB_32      -0.0181174000
_diffrn_orient_matrix_UB_33      0.0890760000
_diffrn_oxdiff_digest_frames     
;
014fb898b448883331335ca9722394d9d508024a485
;
_diffrn_oxdiff_digest_hkl        
;
01886939151b6ccb37bfbbe28a55677c11be7b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                7338
_reflns_number_total             7477
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 3017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.082
_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)+(0.0961P)²+7.8699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1417
_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
 C47-C43 \\sim C43-C46
 with sigma of 0.02
 C46-C43 \\sim C43-C45
 with sigma of 0.02
 C45-C43 \\sim C43-C44
 with sigma of 0.02
 C44-C43 \\sim C43-C48
 with sigma of 0.02
 C48-C43 \\sim C43-C49
 with sigma of 0.02
 C49-C43 \\sim C43-C47
 with sigma of 0.02
 C27-C23 \\sim C23-C29
 with sigma of 0.02
 C28-C23 \\sim C23-C29
 with sigma of 0.02
 C28-C23 \\sim C23-C27
 with sigma of 0.02
 C28-C23 \\sim C22-C24
 with sigma of 0.02
 C24-C22 \\sim C22-C26
 with sigma of 0.02
 C26-C22 \\sim C22-C25
 with sigma of 0.02
 C23-C18 \\sim C19-C22
 with sigma of 0.02
 C19-C17 \\sim C18-C16
 with sigma of 0.02
 C17-C15 \\sim C15-C16
 with sigma of 0.02
 C21-C14 \\sim C14-C20
 with sigma of 0.02
 C21-C19 \\sim C18-C20
 with sigma of 0.02
 O53-Co50 \\sim Co50-O52
 with sigma of 0.02
3. Rigid bond restraints
 N57, C55, C59, C61, O53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O52, C54, N56, C60, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69, O68, N70, C71, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N65, O63, C64, C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O68 \\sim C69: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N65 \\sim O63 \\sim C64 \\sim C66 \\sim C67: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(N70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C16) = Uanis(C17)
Uanis(C21) = Uanis(C20)
Uanis(O52) = Uanis(O53)
Uanis(N57) = Uanis(N56)
Uanis(C71) = Uanis(N70)
Uanis(N65) = Uanis(C67)
5. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C22)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C19)=1-FVAR(2)
 Sof(C18)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C23)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C16)=Sof(H16)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(O53)=Sof(C55)=Sof(H55)=Sof(N57)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(3)
 Sof(N56)=Sof(O52)=Sof(C54)=Sof(H54)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Fixed Sof: H51(0.5) O68(0.5) C69(0.5) H69(0.5) N70(0.5) C71(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) O63(0.5) C64(0.5)
 H64(0.5) N65(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5) H67A(0.5)
 H67B(0.5) H67C(0.5)
6.a Free rotating group:
 O68(C69,N70,C71,C72), O63(C64,N65,C66,C67), O53(C55,N57,C61,C59)
6.b Rotating group:
 O51(H51)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
6.d Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C45(H45A,H45B,H45C), C58(H58A,H58B,
 H58C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C61(H61A,
 H61B,H61C), C59(H59A,H59B,H59C)
6.e Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C21(H21), C17(H17), C54(H54), C69(H69), C16(H16),
 C20(H20), C64(H64), C55(H55)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.39807(3) 0.41264(3) 0.15352(6) 0.02773(19) Uani 1 1 d . . . . .
Co2 Co 0.66174(3) 0.52959(3) -0.01710(6) 0.0282(2) Uani 1 1 d . . . . .
Co50 Co 0.500000 0.500000 0.500000 0.0416(4) Uani 1 4 d DS T P . .
S31 S 0.31719(6) 0.34261(6) 0.29060(9) 0.0344(3) Uani 1 1 d . . . . .
S40 S 0.44873(6) 0.20662(5) 0.03172(10) 0.0346(3) Uani 1 1 d . . . . .
O41 O 0.49409(17) 0.25020(16) 0.0273(3) 0.0361(8) Uani 1 1 d . . . . .
O33 O 0.40172(15) 0.32339(14) 0.1151(3) 0.0291(7) Uani 1 1 d . . . . .
O11 O 0.47515(17) 0.41043(16) 0.2266(3) 0.0352(8) Uani 1 1 d . . . . .
O30 O 0.35936(17) 0.38941(17) 0.2881(3) 0.0356(8) Uani 1 1 d . . . . .
O4 O 0.65178(17) 0.46076(16) 0.0744(3) 0.0360(8) Uani 1 1 d . . . . .
O32 O 0.2924(2) 0.3304(2) 0.3852(3) 0.0453(10) Uani 1 1 d . . . . .
O12 O 0.31513(15) 0.41620(16) 0.0965(3) 0.0296(7) Uani 1 1 d . . . . .
O5 O 0.60350(17) 0.50223(16) 0.1971(3) 0.0359(8) Uani 1 1 d . . . . .
O42 O 0.4685(2) 0.14741(17) 0.0360(3) 0.0464(10) Uani 1 1 d . . . . .
O10 O 0.52768(17) 0.35720(19) 0.1246(3) 0.0399(9) Uani 1 1 d . . . . .
O51 O 0.500000 0.500000 0.3520(4) 0.0434(12) Uani 1 2 d S T P A .
H51 H 0.526159 0.529381 0.316253 0.065 Uiso 0.5 1 d GR . . . .
N56 N 0.4768(3) 0.3164(3) 0.5312(6) 0.0421(14) Uani 0.803(13) 1 d . U . A 1
C9 C 0.5215(2) 0.3856(2) 0.2014(4) 0.0308(10) Uani 1 1 d . . . . .
C6 C 0.6282(2) 0.4596(2) 0.1568(4) 0.0321(10) Uani 1 1 d . . . . .
C34 C 0.3869(2) 0.2768(2) 0.1645(3) 0.0284(9) Uani 1 1 d . . . . .
O52 O 0.4913(4) 0.4099(3) 0.4857(5) 0.062(2) Uani 0.803(13) 1 d D U . A 1
C38 C 0.3901(3) 0.1700(2) 0.1899(4) 0.0375(11) Uani 1 1 d . . . . .
H38 H 0.403183 0.133937 0.168492 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3494(2) 0.2778(2) 0.2473(4) 0.0326(10) Uani 1 1 d . . . . .
C37 C 0.3556(3) 0.1730(3) 0.2744(4) 0.0410(13) Uani 1 1 d . . . . .
C39 C 0.4054(2) 0.2198(2) 0.1366(4) 0.0332(10) Uani 1 1 d . . . . .
C36 C 0.3353(3) 0.2274(3) 0.3001(4) 0.0387(12) Uani 1 1 d . . . . .
H36 H 0.311115 0.230709 0.354686 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5739(2) 0.3898(2) 0.2695(4) 0.0345(11) Uani 1 1 d . . . . .
H8A H 0.567477 0.420465 0.317190 0.041 Uiso 1 1 calc R . . . .
H8B H 0.578253 0.353462 0.305120 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6294(2) 0.4022(2) 0.2127(4) 0.0370(11) Uani 1 1 d . . . . .
H7A H 0.636002 0.370884 0.166304 0.044 Uiso 1 1 calc R . . . .
H7B H 0.661779 0.402760 0.258323 0.044 Uiso 1 1 calc R . . . .
C43 C 0.3414(3) 0.1188(3) 0.3360(5) 0.0516(15) Uani 1 1 d D . . . .
C13 C 0.2654(2) 0.3944(2) 0.1238(4) 0.0310(10) Uani 1 1 d . . . . .
C14 C 0.2127(2) 0.4036(3) 0.0733(4) 0.0370(11) Uani 1 1 d D . . . .
C15 C 0.2597(2) 0.3588(2) 0.2098(4) 0.0350(11) Uani 1 1 d D . . . .
C18 C 0.1578(6) 0.3352(8) 0.1817(13) 0.040(4) Uani 0.603(16) 1 d D . . B 1
C21 C 0.1563(8) 0.3885(9) 0.1045(18) 0.033(2) Uani 0.397(16) 1 d D . . B 2
H21 H 0.123373 0.400660 0.070687 0.039 Uiso 0.397(16) 1 calc R . . B 2
O62 O 0.1579(3) 0.1579(3) 0.500000 0.086(3) Uani 1 2 d S T P . .
C17 C 0.2032(8) 0.3441(11) 0.242(2) 0.033(3) Uani 0.397(16) 1 d D . . B 2
H17 H 0.199453 0.326058 0.302548 0.040 Uiso 0.397(16) 1 calc R . . B 2
C54 C 0.4928(3) 0.3697(3) 0.5474(5) 0.0411(17) Uani 0.803(13) 1 d . U . A 1
H54 H 0.506457 0.378646 0.610039 0.049 Uiso 0.803(13) 1 calc R . . A 1
C60 C 0.4828(4) 0.2711(4) 0.6033(7) 0.051(2) Uani 0.803(13) 1 d . U . A 1
H60A H 0.468448 0.235211 0.576737 0.077 Uiso 0.803(13) 1 calc R . . A 1
H60B H 0.523038 0.266807 0.620513 0.077 Uiso 0.803(13) 1 calc R . . A 1
H60C H 0.460824 0.281160 0.660953 0.077 Uiso 0.803(13) 1 calc R . . A 1
C27 C 0.1068(7) 0.2665(7) 0.2969(11) 0.058(4) Uani 0.603(16) 1 d D U . B 1
H27A H 0.120021 0.289049 0.351920 0.086 Uiso 0.603(16) 1 calc R . . B 1
H27B H 0.069764 0.249452 0.312093 0.086 Uiso 0.603(16) 1 calc R . . B 1
H27C H 0.134427 0.236230 0.283194 0.086 Uiso 0.603(16) 1 calc R . . B 1
C45 C 0.2783(5) 0.1085(6) 0.3332(12) 0.062(4) Uani 0.583(14) 1 d D . . C 1
H45A H 0.266088 0.103611 0.266186 0.093 Uiso 0.583(14) 1 calc R . . C 1
H45B H 0.269297 0.074076 0.369987 0.093 Uiso 0.583(14) 1 calc R . . C 1
H45C H 0.258468 0.141201 0.361531 0.093 Uiso 0.583(14) 1 calc R . . C 1
C58 C 0.4495(8) 0.3018(5) 0.4382(9) 0.086(5) Uani 0.803(13) 1 d . U . A 1
H58A H 0.440273 0.261083 0.437249 0.129 Uiso 0.803(13) 1 calc R . . A 1
H58B H 0.414509 0.324083 0.430638 0.129 Uiso 0.803(13) 1 calc R . . A 1
H58C H 0.475712 0.310558 0.385269 0.129 Uiso 0.803(13) 1 calc R . . A 1
C23 C 0.1010(6) 0.3045(8) 0.2097(11) 0.065(4) Uani 0.603(16) 1 d D . . B 1
C47 C 0.3749(7) 0.0648(5) 0.2948(12) 0.067(4) Uani 0.583(14) 1 d D . . C 1
H47A H 0.416020 0.072193 0.297114 0.100 Uiso 0.583(14) 1 calc R . . C 1
H47B H 0.366036 0.031309 0.334100 0.100 Uiso 0.583(14) 1 calc R . . C 1
H47C H 0.363343 0.057902 0.228007 0.100 Uiso 0.583(14) 1 calc R . . C 1
C46 C 0.3057(8) 0.0751(7) 0.2736(14) 0.063(6) Uani 0.417(14) 1 d D . . C 2
H46A H 0.272239 0.094397 0.246789 0.094 Uiso 0.417(14) 1 calc R . . C 2
H46B H 0.329417 0.060545 0.220980 0.094 Uiso 0.417(14) 1 calc R . . C 2
H46C H 0.293361 0.043390 0.314457 0.094 Uiso 0.417(14) 1 calc R . . C 2
C48 C 0.3664(6) 0.1274(6) 0.4394(9) 0.061(4) Uani 0.583(14) 1 d D . . C 1
H48A H 0.407590 0.133872 0.435034 0.092 Uiso 0.583(14) 1 calc R . . C 1
H48B H 0.348260 0.160451 0.469760 0.092 Uiso 0.583(14) 1 calc R . . C 1
H48C H 0.359089 0.093326 0.478216 0.092 Uiso 0.583(14) 1 calc R . . C 1
C49 C 0.3931(7) 0.0940(7) 0.3799(14) 0.055(5) Uani 0.417(14) 1 d D . . C 2
H49A H 0.382592 0.060297 0.417744 0.083 Uiso 0.417(14) 1 calc R . . C 2
H49B H 0.419852 0.082919 0.329069 0.083 Uiso 0.417(14) 1 calc R . . C 2
H49C H 0.411071 0.122185 0.422170 0.083 Uiso 0.417(14) 1 calc R . . C 2
C28 C 0.0565(9) 0.3502(10) 0.238(2) 0.105(8) Uani 0.603(16) 1 d D U . B 1
H28A H 0.050842 0.376408 0.183644 0.158 Uiso 0.603(16) 1 calc R . . B 1
H28B H 0.020324 0.331635 0.253634 0.158 Uiso 0.603(16) 1 calc R . . B 1
H28C H 0.070219 0.371532 0.293906 0.158 Uiso 0.603(16) 1 calc R . . B 1
C29 C 0.0804(8) 0.2695(9) 0.1235(14) 0.107(8) Uani 0.603(16) 1 d D U . B 1
H29A H 0.076616 0.294365 0.067054 0.161 Uiso 0.603(16) 1 calc R . . B 1
H29B H 0.107945 0.239292 0.109628 0.161 Uiso 0.603(16) 1 calc R . . B 1
H29C H 0.043281 0.252513 0.138528 0.161 Uiso 0.603(16) 1 calc R . . B 1
C44 C 0.2967(10) 0.1346(8) 0.4215(15) 0.075(7) Uani 0.417(14) 1 d D . . C 2
H44A H 0.262184 0.151205 0.393350 0.113 Uiso 0.417(14) 1 calc R . . C 2
H44B H 0.286755 0.100021 0.457191 0.113 Uiso 0.417(14) 1 calc R . . C 2
H44C H 0.314248 0.162217 0.465438 0.113 Uiso 0.417(14) 1 calc R . . C 2
O68 O 0.2177(10) 0.1286(8) 0.1130(16) 0.213(13) Uani 0.5 1 d . U . D -1
C69 C 0.2355(7) 0.1737(7) 0.0771(12) 0.109(7) Uani 0.5 1 d G U . D -1
H69 H 0.272110 0.186263 0.096955 0.131 Uiso 0.5 1 calc R . . D -1
N70 N 0.2068(5) 0.2073(5) 0.0105(9) 0.099(4) Uani 0.5 1 d G U . D -1
C71 C 0.1494(7) 0.1909(8) -0.0242(16) 0.099(4) Uani 0.5 1 d G U . D -1
H71A H 0.135762 0.219365 -0.070480 0.149 Uiso 0.5 1 calc R . . D -1
H71B H 0.151396 0.153591 -0.055603 0.149 Uiso 0.5 1 calc R . . D -1
H71C H 0.123085 0.189003 0.030527 0.149 Uiso 0.5 1 calc R . . D -1
C72 C 0.2320(8) 0.2605(6) -0.0280(14) 0.097(6) Uani 0.5 1 d G U . D -1
H72A H 0.205367 0.278009 -0.073694 0.145 Uiso 0.5 1 calc R . . D -1
H72B H 0.239337 0.286967 0.025141 0.145 Uiso 0.5 1 calc R . . D -1
H72C H 0.267808 0.251688 -0.060993 0.145 Uiso 0.5 1 calc R . . D -1
C24 C 0.0789(14) 0.3789(12) 0.307(2) 0.094(9) Uani 0.397(16) 1 d D U . B 2
H24A H 0.108218 0.377983 0.357533 0.142 Uiso 0.397(16) 1 calc R . . B 2
H24B H 0.077189 0.417110 0.279019 0.142 Uiso 0.397(16) 1 calc R . . B 2
H24C H 0.041851 0.369338 0.335557 0.142 Uiso 0.397(16) 1 calc R . . B 2
C25 C 0.0458(8) 0.3409(14) 0.156(2) 0.092(9) Uani 0.397(16) 1 d D U . B 2
H25A H 0.042997 0.380502 0.134510 0.138 Uiso 0.397(16) 1 calc R . . B 2
H25B H 0.053605 0.316184 0.100736 0.138 Uiso 0.397(16) 1 calc R . . B 2
H25C H 0.009818 0.329401 0.186259 0.138 Uiso 0.397(16) 1 calc R . . B 2
C22 C 0.0937(8) 0.3354(10) 0.2286(13) 0.049(5) Uani 0.397(16) 1 d D . . B 2
C26 C 0.0937(14) 0.2725(12) 0.256(3) 0.084(9) Uani 0.397(16) 1 d D U . B 2
H26A H 0.123823 0.265409 0.303817 0.126 Uiso 0.397(16) 1 calc R . . B 2
H26B H 0.056674 0.262429 0.284518 0.126 Uiso 0.397(16) 1 calc R . . B 2
H26C H 0.100460 0.249213 0.198995 0.126 Uiso 0.397(16) 1 calc R . . B 2
C19 C 0.1526(8) 0.3546(10) 0.1880(18) 0.034(6) Uani 0.397(16) 1 d D . . B 2
C16 C 0.2091(5) 0.3284(6) 0.2363(14) 0.033(3) Uani 0.603(16) 1 d D . . B 1
H16 H 0.209680 0.303619 0.290383 0.040 Uiso 0.603(16) 1 calc R . . B 1
C20 C 0.1624(5) 0.3717(5) 0.1017(11) 0.033(2) Uani 0.603(16) 1 d D U . B 1
H20 H 0.129524 0.375904 0.062617 0.039 Uiso 0.603(16) 1 calc R . . B 1
O63 O 0.3731(7) 0.0315(7) 0.0368(14) 0.117(5) Uani 0.5 1 d . U . E -1
C64 C 0.4079(7) 0.0134(8) 0.0967(11) 0.149(8) Uani 0.5 1 d G U . E -1
H64 H 0.394843 0.008840 0.160926 0.179 Uiso 0.5 1 calc R . . E -1
N65 N 0.4645(7) -0.0008(9) 0.0782(13) 0.151(7) Uani 0.5 1 d G U . E -1
C66 C 0.4883(10) 0.005(2) -0.0203(17) 0.153(9) Uani 0.5 1 d G U . E -1
H66A H 0.528340 -0.006827 -0.020104 0.230 Uiso 0.5 1 calc R . . E -1
H66B H 0.466732 -0.019239 -0.064807 0.230 Uiso 0.5 1 calc R . . E -1
H66C H 0.485534 0.044771 -0.041048 0.230 Uiso 0.5 1 calc R . . E -1
C67 C 0.5028(10) -0.0222(13) 0.1550(19) 0.151(7) Uani 0.5 1 d G U . E -1
H67A H 0.540536 -0.029709 0.127774 0.227 Uiso 0.5 1 calc R . . E -1
H67B H 0.505935 0.006537 0.205972 0.227 Uiso 0.5 1 calc R . . E -1
H67C H 0.487112 -0.057431 0.181940 0.227 Uiso 0.5 1 calc R . . E -1
O53 O 0.5121(13) 0.4091(8) 0.5117(19) 0.062(2) Uani 0.197(13) 1 d D U . A 2
C55 C 0.4817(10) 0.3714(8) 0.4758(15) 0.053(8) Uani 0.197(13) 1 d G U . A 2
H55 H 0.459393 0.381667 0.421507 0.064 Uiso 0.197(13) 1 calc R . . A 2
N57 N 0.4775(9) 0.3154(8) 0.5080(17) 0.0421(14) Uani 0.197(13) 1 d G U . A 2
C61 C 0.5109(17) 0.2959(10) 0.593(3) 0.069(12) Uani 0.197(13) 1 d G U . A 2
H61A H 0.502700 0.255599 0.604864 0.104 Uiso 0.197(13) 1 calc R . . A 2
H61B H 0.551626 0.300623 0.579376 0.104 Uiso 0.197(13) 1 calc R . . A 2
H61C H 0.500361 0.318512 0.649120 0.104 Uiso 0.197(13) 1 calc R . . A 2
C59 C 0.4399(13) 0.2735(12) 0.460(2) 0.058(10) Uani 0.197(13) 1 d G U . A 2
H59A H 0.442816 0.236689 0.493057 0.086 Uiso 0.197(13) 1 calc R . . A 2
H59B H 0.400403 0.286920 0.462517 0.086 Uiso 0.197(13) 1 calc R . . A 2
H59C H 0.451572 0.269003 0.392594 0.086 Uiso 0.197(13) 1 calc R . . A 2
O3 O 0.57409(15) 0.57409(15) 0.000000 0.0298(10) Uani 1 2 d S T P F 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
Co1 O33 2.119(3) . ?
Co1 O11 2.033(4) . ?
Co1 O30 2.103(4) . ?
Co1 O12 2.060(4) . ?
Co1 O5 2.045(4) 2_665 ?
Co1 O3 2.2040(17) 2_665 ?
Co2 O41 2.101(4) 8_665 ?
Co2 O33 2.094(4) 8_665 ?
Co2 O4 2.026(4) . ?
Co2 O12 2.054(3) 2_665 ?
Co2 O10 2.015(4) 8_665 ?
Co2 O3 2.2722(17) . ?
Co50 O51 2.011(6) 7_556 ?
Co50 O51 2.011(6) . ?
Co50 O52 2.091(6) . ?
Co50 O52 2.091(6) 2_665 ?
Co50 O52 2.091(6) 8_666 ?
Co50 O52 2.091(6) 7_556 ?
Co50 O53 2.114(18) . ?
Co50 O53 2.114(18) 2_665 ?
Co50 O53 2.114(18) 7_556 ?
Co50 O53 2.114(18) 8_666 ?
S31 O30 1.449(4) . ?
S31 O32 1.434(4) . ?
S31 C35 1.765(6) . ?
S31 C15 1.759(6) . ?
S40 O41 1.448(4) . ?
S40 O42 1.436(4) . ?
S40 C39 1.765(6) . ?
S40 C14 1.770(6) 7 ?
O33 C34 1.309(6) . ?
O11 C9 1.256(7) . ?
O4 C6 1.245(7) . ?
O12 C13 1.303(6) . ?
O5 C6 1.259(7) . ?
O10 C9 1.240(7) . ?
O51 H51 1.0271 . ?
N56 C54 1.299(11) . ?
N56 C60 1.436(11) . ?
N56 C58 1.450(12) . ?
C9 C8 1.523(7) . ?
C6 C7 1.521(7) . ?
C34 C35 1.418(7) . ?
C34 C39 1.430(7) . ?
O52 C54 1.248(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.397(9) . ?
C38 C39 1.399(7) . ?
C35 C36 1.402(7) . ?
C37 C36 1.379(9) . ?
C37 C43 1.536(8) . ?
C36 H36 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.518(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C43 C45 1.470(12) . ?
C43 C47 1.565(13) . ?
C43 C46 1.550(15) . ?
C43 C48 1.531(13) . ?
C43 C49 1.447(14) . ?
C43 C44 1.594(16) . ?
C13 C14 1.409(8) . ?
C13 C15 1.432(7) . ?
C14 C21 1.408(17) . ?
C14 C20 1.422(12) . ?
C15 C17 1.411(18) . ?
C15 C16 1.404(13) . ?
C18 C23 1.533(15) . ?
C18 C16 1.403(15) . ?
C18 C20 1.377(14) . ?
C21 H21 0.9300 . ?
C21 C19 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.39(2) . ?
C54 H54 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C23 1.480(15) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C23 C28 1.514(17) . ?
C23 C29 1.498(17) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O68 C69 1.2163 . ?
C69 H69 0.9300 . ?
C69 N70 1.3619 . ?
N70 C71 1.4515 . ?
N70 C72 1.4504 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C22 1.502(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C22 1.482(19) . ?
C22 C26 1.50(2) . ?
C22 C19 1.529(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
O63 C64 1.2161 . ?
C64 H64 0.9300 . ?
C64 N65 1.3641 . ?
N65 C66 1.4525 . ?
N65 C67 1.4505 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O53 C55 1.2157 . ?
C55 H55 0.9300 . ?
C55 N57 1.3630 . ?
N57 C61 1.4528 . ?
N57 C59 1.4509 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O33 Co1 O3 83.64(13) . 2_665 ?
O11 Co1 O33 93.54(15) . . ?
O11 Co1 O30 86.42(16) . . ?
O11 Co1 O12 172.81(15) . . ?
O11 Co1 O5 84.13(15) . 2_665 ?
O11 Co1 O3 102.30(15) . 2_665 ?
O30 Co1 O33 89.14(14) . . ?
O30 Co1 O3 168.97(16) . 2_665 ?
O12 Co1 O33 88.99(14) . . ?
O12 Co1 O30 86.89(14) . . ?
O12 Co1 O3 84.66(13) . 2_665 ?
O5 Co1 O33 177.15(15) 2_665 . ?
O5 Co1 O30 89.08(16) 2_665 . ?
O5 Co1 O12 93.13(16) 2_665 . ?
O5 Co1 O3 98.44(15) 2_665 2_665 ?
O41 Co2 O3 167.99(17) 8_665 . ?
O33 Co2 O41 89.78(14) 8_665 8_665 ?
O33 Co2 O3 82.55(13) 8_665 . ?
O4 Co2 O41 86.96(16) . 8_665 ?
O4 Co2 O33 176.49(15) . 8_665 ?
O4 Co2 O12 92.40(15) . 2_665 ?
O4 Co2 O3 100.88(14) . . ?
O12 Co2 O41 87.55(15) 2_665 8_665 ?
O12 Co2 O33 88.75(14) 2_665 8_665 ?
O12 Co2 O3 83.08(13) 2_665 . ?
O10 Co2 O41 89.49(16) 8_665 8_665 ?
O10 Co2 O33 93.83(16) 8_665 8_665 ?
O10 Co2 O4 84.85(16) 8_665 . ?
O10 Co2 O12 176.07(16) 8_665 2_665 ?
O10 Co2 O3 100.19(15) 8_665 . ?
O51 Co50 O51 180.0 7_556 . ?
O51 Co50 O52 84.68(18) 7_556 7_556 ?
O51 Co50 O52 95.32(18) 7_556 . ?
O51 Co50 O52 95.32(18) 7_556 2_665 ?
O51 Co50 O52 84.68(18) 7_556 8_666 ?
O51 Co50 O52 84.68(18) . . ?
O51 Co50 O52 95.32(18) . 8_666 ?
O51 Co50 O52 95.32(18) . 7_556 ?
O51 Co50 O52 84.68(18) . 2_665 ?
O51 Co50 O53 85.7(7) 7_556 . ?
O51 Co50 O53 94.3(7) 7_556 7_556 ?
O51 Co50 O53 85.7(7) 7_556 2_665 ?
O51 Co50 O53 85.7(7) . 8_666 ?
O51 Co50 O53 85.7(7) . 7_556 ?
O51 Co50 O53 94.3(7) . . ?
O51 Co50 O53 94.3(7) 7_556 8_666 ?
O51 Co50 O53 94.3(7) . 2_665 ?
O52 Co50 O52 79.6(5) 8_666 2_665 ?
O52 Co50 O52 169.4(4) . 2_665 ?
O52 Co50 O52 101.4(5) 7_556 2_665 ?
O52 Co50 O52 79.6(5) . 7_556 ?
O52 Co50 O52 101.4(5) . 8_666 ?
O52 Co50 O52 169.4(4) 8_666 7_556 ?
O52 Co50 O53 87.5(8) . 8_666 ?
O52 Co50 O53 91.7(8) . 7_556 ?
O52 Co50 O53 166.9(9) . 2_665 ?
O52 Co50 O53 166.9(9) 7_556 8_666 ?
O52 Co50 O53 91.7(8) 8_666 2_665 ?
O52 Co50 O53 87.5(8) 2_665 7_556 ?
O52 Co50 O53 166.9(9) 8_666 7_556 ?
O52 Co50 O53 16.2(6) 8_666 8_666 ?
O52 Co50 O53 16.2(6) 7_556 7_556 ?
O52 Co50 O53 91.7(8) 2_665 8_666 ?
O52 Co50 O53 87.5(8) 7_556 2_665 ?
O52 Co50 O53 16.2(6) 2_665 2_665 ?
O53 Co50 O53 75.2(16) 7_556 2_665 ?
O53 Co50 O53 105.4(16) . 7_556 ?
O53 Co50 O53 171.4(14) . 2_665 ?
O30 S31 C35 109.8(2) . . ?
O30 S31 C15 109.3(2) . . ?
O32 S31 O30 115.6(3) . . ?
O32 S31 C35 107.5(3) . . ?
O32 S31 C15 107.6(3) . . ?
C15 S31 C35 106.7(2) . . ?
O41 S40 C39 108.8(2) . . ?
O41 S40 C14 109.5(2) . 7 ?
O42 S40 O41 115.5(3) . . ?
O42 S40 C39 107.9(3) . . ?
O42 S40 C14 107.0(3) . 7 ?
C39 S40 C14 107.9(3) . 7 ?
S40 O41 Co2 118.9(2) . 8_665 ?
Co2 O33 Co1 91.63(13) 8_665 . ?
C34 O33 Co1 131.0(3) . . ?
C34 O33 Co2 131.0(3) . 8_665 ?
C9 O11 Co1 128.1(3) . . ?
S31 O30 Co1 119.5(2) . . ?
C6 O4 Co2 128.3(3) . . ?
Co2 O12 Co1 93.87(14) 2_665 . ?
C13 O12 Co1 133.6(3) . . ?
C13 O12 Co2 132.5(3) . 2_665 ?
C6 O5 Co1 128.9(3) . 2_665 ?
C9 O10 Co2 130.5(4) . 8_665 ?
Co50 O51 H51 118.3 . . ?
C54 N56 C60 122.7(8) . . ?
C54 N56 C58 119.3(8) . . ?
C60 N56 C58 118.0(8) . . ?
O11 C9 C8 118.5(5) . . ?
O10 C9 O11 124.5(5) . . ?
O10 C9 C8 117.0(5) . . ?
O4 C6 O5 124.8(5) . . ?
O4 C6 C7 117.5(5) . . ?
O5 C6 C7 117.8(5) . . ?
O33 C34 C35 123.5(5) . . ?
O33 C34 C39 122.5(5) . . ?
C35 C34 C39 113.9(4) . . ?
C54 O52 Co50 132.0(6) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(5) . . ?
C39 C38 H38 119.0 . . ?
C34 C35 S31 122.2(4) . . ?
C36 C35 S31 115.5(4) . . ?
C36 C35 C34 122.3(5) . . ?
C38 C37 C43 121.9(6) . . ?
C36 C37 C38 116.4(5) . . ?
C36 C37 C43 121.7(6) . . ?
C34 C39 S40 122.6(4) . . ?
C38 C39 S40 114.9(4) . . ?
C38 C39 C34 122.5(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(6) . . ?
C37 C36 H36 118.6 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 C9 111.6(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 C6 113.8(4) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C37 C43 C47 110.1(7) . . ?
C37 C43 C46 109.9(8) . . ?
C37 C43 C44 110.5(8) . . ?
C45 C43 C37 109.0(7) . . ?
C45 C43 C47 110.4(9) . . ?
C45 C43 C48 114.5(10) . . ?
C46 C43 C44 101.8(13) . . ?
C48 C43 C37 108.4(7) . . ?
C48 C43 C47 104.2(9) . . ?
C49 C43 C37 111.8(7) . . ?
C49 C43 C46 113.9(11) . . ?
C49 C43 C44 108.6(13) . . ?
O12 C13 C14 123.9(5) . . ?
O12 C13 C15 122.2(5) . . ?
C14 C13 C15 113.9(5) . . ?
C13 C14 S40 123.3(4) . 7 ?
C13 C14 C20 119.3(8) . . ?
C21 C14 S40 108.4(10) . 7 ?
C21 C14 C13 127.4(11) . . ?
C20 C14 S40 117.2(7) . 7 ?
C13 C15 S31 124.2(4) . . ?
C17 C15 S31 116.7(13) . . ?
C17 C15 C13 118.1(13) . . ?
C16 C15 S31 110.9(8) . . ?
C16 C15 C13 124.7(9) . . ?
C16 C18 C23 122.3(12) . . ?
C20 C18 C23 122.8(13) . . ?
C20 C18 C16 114.9(13) . . ?
C14 C21 H21 121.8 . . ?
C19 C21 C14 116.4(17) . . ?
C19 C21 H21 121.8 . . ?
C15 C17 H17 117.8 . . ?
C19 C17 C15 124(2) . . ?
C19 C17 H17 117.8 . . ?
N56 C54 H54 117.4 . . ?
O52 C54 N56 125.2(7) . . ?
O52 C54 H54 117.4 . . ?
N56 C60 H60A 109.5 . . ?
N56 C60 H60B 109.5 . . ?
N56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N56 C58 H58A 109.5 . . ?
N56 C58 H58B 109.5 . . ?
N56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C27 C23 C18 113.1(12) . . ?
C27 C23 C28 105.6(15) . . ?
C27 C23 C29 109.7(15) . . ?
C28 C23 C18 108.6(14) . . ?
C29 C23 C18 108.9(12) . . ?
C29 C23 C28 110.9(17) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O68 C69 H69 117.0 . . ?
O68 C69 N70 126.0 . . ?
N70 C69 H69 117.0 . . ?
C69 N70 C71 120.6 . . ?
C69 N70 C72 121.7 . . ?
C72 N70 C71 117.7 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
C24 C22 C19 105.4(17) . . ?
C25 C22 C24 104(3) . . ?
C25 C22 C26 104(2) . . ?
C25 C22 C19 113.2(17) . . ?
C26 C22 C24 118(2) . . ?
C26 C22 C19 112(2) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C19 C17 118(2) . . ?
C21 C19 C22 121.0(17) . . ?
C17 C19 C22 120.1(18) . . ?
C15 C16 H16 119.8 . . ?
C18 C16 C15 120.3(13) . . ?
C18 C16 H16 119.8 . . ?
C14 C20 H20 116.9 . . ?
C18 C20 C14 126.2(12) . . ?
C18 C20 H20 116.9 . . ?
O63 C64 H64 117.0 . . ?
O63 C64 N65 126.0 . . ?
N65 C64 H64 117.0 . . ?
C64 N65 C66 120.5 . . ?
C64 N65 C67 121.8 . . ?
C67 N65 C66 117.7 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 O53 Co50 126.8(13) . . ?
O53 C55 H55 117.1 . . ?
O53 C55 N57 125.9 . . ?
N57 C55 H55 117.1 . . ?
C55 N57 C61 120.5 . . ?
C55 N57 C59 121.8 . . ?
C59 N57 C61 117.7 . . ?
N57 C61 H61A 109.5 . . ?
N57 C61 H61B 109.5 . . ?
N57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N57 C59 H59A 109.5 . . ?
N57 C59 H59B 109.5 . . ?
N57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Co1 O3 Co1 144.7(2) 2_665 8_665 ?
Co1 O3 Co2 84.35(7) 2_665 . ?
Co1 O3 Co2 84.91(8) 2_665 7 ?
Co1 O3 Co2 84.35(7) 8_665 7 ?
Co1 O3 Co2 84.91(8) 8_665 . ?
Co2 O3 Co2 144.0(2) . 7 ?

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
Co1 O33 C34 C35 18.4(7) . . . . ?
Co1 O33 C34 C39 -164.3(4) . . . . ?
Co1 O11 C9 O10 -0.1(8) . . . . ?
Co1 O11 C9 C8 -179.5(3) . . . . ?
Co1 O12 C13 C14 178.7(4) . . . . ?
Co1 O12 C13 C15 -0.6(8) . . . . ?
Co1 O5 C6 O4 -8.4(8) 2_665 . . . ?
Co1 O5 C6 C7 171.6(3) 2_665 . . . ?
Co2 O33 C34 C35 162.0(4) 8_665 . . . ?
Co2 O33 C34 C39 -20.6(7) 8_665 . . . ?
Co2 O4 C6 O5 3.1(8) . . . . ?
Co2 O4 C6 C7 -176.9(3) . . . . ?
Co2 O12 C13 C14 2.0(8) 2_665 . . . ?
Co2 O12 C13 C15 -177.3(4) 2_665 . . . ?
Co2 O10 C9 O11 -1.6(8) 8_665 . . . ?
Co2 O10 C9 C8 177.8(3) 8_665 . . . ?
Co50 O52 C54 N56 167.3(7) . . . . ?
Co50 O53 C55 N57 -157(2) . . . . ?
S31 C35 C36 C37 178.3(5) . . . . ?
S31 C15 C17 C19 178.9(19) . . . . ?
S31 C15 C16 C18 179.7(11) . . . . ?
S40 C14 C21 C19 -178.0(16) 7 . . . ?
S40 C14 C20 C18 -178.8(11) 7 . . . ?
O41 S40 C39 C34 43.1(5) . . . . ?
O41 S40 C39 C38 -137.6(4) . . . . ?
O33 C34 C35 S31 1.7(7) . . . . ?
O33 C34 C35 C36 -178.6(5) . . . . ?
O33 C34 C39 S40 -1.4(7) . . . . ?
O33 C34 C39 C38 179.3(5) . . . . ?
O11 C9 C8 C7 -136.2(5) . . . . ?
O30 S31 C35 C34 -41.8(5) . . . . ?
O30 S31 C35 C36 138.5(4) . . . . ?
O30 S31 C15 C13 27.9(5) . . . . ?
O30 S31 C15 C17 -140.8(13) . . . . ?
O30 S31 C15 C16 -157.1(8) . . . . ?
O4 C6 C7 C8 -142.2(5) . . . . ?
O32 S31 O30 Co1 -179.0(3) . . . . ?
O32 S31 C35 C34 -168.3(4) . . . . ?
O32 S31 C35 C36 12.0(5) . . . . ?
O32 S31 C15 C13 154.2(5) . . . . ?
O32 S31 C15 C17 -14.6(13) . . . . ?
O32 S31 C15 C16 -30.9(8) . . . . ?
O12 C13 C14 S40 -2.6(8) . . . 7 ?
O12 C13 C14 C21 -170.6(13) . . . . ?
O12 C13 C14 C20 171.8(8) . . . . ?
O12 C13 C15 S31 2.4(8) . . . . ?
O12 C13 C15 C17 171.0(14) . . . . ?
O12 C13 C15 C16 -171.9(9) . . . . ?
O5 C6 C7 C8 37.7(7) . . . . ?
O42 S40 O41 Co2 178.5(2) . . . 8_665 ?
O42 S40 C39 C34 169.1(4) . . . . ?
O42 S40 C39 C38 -11.6(5) . . . . ?
O10 C9 C8 C7 44.4(6) . . . . ?
C9 C8 C7 C6 61.1(6) . . . . ?
C34 C35 C36 C37 -1.3(9) . . . . ?
C38 C37 C36 C35 -2.1(9) . . . . ?
C38 C37 C43 C45 -116.5(10) . . . . ?
C38 C37 C43 C47 4.8(10) . . . . ?
C38 C37 C43 C46 -63.1(12) . . . . ?
C38 C37 C43 C48 118.2(8) . . . . ?
C38 C37 C43 C49 64.3(12) . . . . ?
C38 C37 C43 C44 -174.7(12) . . . . ?
C35 S31 O30 Co1 59.2(3) . . . . ?
C35 S31 C15 C13 -90.7(5) . . . . ?
C35 S31 C15 C17 100.6(13) . . . . ?
C35 S31 C15 C16 84.3(8) . . . . ?
C35 C34 C39 S40 176.2(4) . . . . ?
C35 C34 C39 C38 -3.1(7) . . . . ?
C37 C38 C39 S40 -179.6(4) . . . . ?
C37 C38 C39 C34 -0.2(9) . . . . ?
C39 S40 O41 Co2 -60.1(3) . . . 8_665 ?
C39 C34 C35 S31 -175.8(4) . . . . ?
C39 C34 C35 C36 3.8(7) . . . . ?
C39 C38 C37 C36 2.9(9) . . . . ?
C39 C38 C37 C43 -176.7(5) . . . . ?
C36 C37 C43 C45 63.9(10) . . . . ?
C36 C37 C43 C47 -174.8(8) . . . . ?
C36 C37 C43 C46 117.3(11) . . . . ?
C36 C37 C43 C48 -61.3(9) . . . . ?
C36 C37 C43 C49 -115.3(11) . . . . ?
C36 C37 C43 C44 5.7(13) . . . . ?
C43 C37 C36 C35 177.5(5) . . . . ?
C13 C14 C21 C19 -9(3) . . . . ?
C13 C14 C20 C18 6.4(16) . . . . ?
C13 C15 C17 C19 9(3) . . . . ?
C13 C15 C16 C18 -5.3(17) . . . . ?
C14 S40 O41 Co2 57.6(3) 7 . . 8_665 ?
C14 S40 C39 C34 -75.6(5) 7 . . . ?
C14 S40 C39 C38 103.7(4) 7 . . . ?
C14 C13 C15 S31 -176.9(4) . . . . ?
C14 C13 C15 C17 -8.4(15) . . . . ?
C14 C13 C15 C16 8.8(11) . . . . ?
C14 C21 C19 C17 8(3) . . . . ?
C14 C21 C19 C22 -179.9(18) . . . . ?
C15 S31 O30 Co1 -57.5(3) . . . . ?
C15 S31 C35 C34 76.5(5) . . . . ?
C15 S31 C35 C36 -103.2(4) . . . . ?
C15 C13 C14 S40 176.7(4) . . . 7 ?
C15 C13 C14 C21 8.7(14) . . . . ?
C15 C13 C14 C20 -8.8(10) . . . . ?
C15 C17 C19 C21 -9(4) . . . . ?
C15 C17 C19 C22 179(2) . . . . ?
C60 N56 C54 O52 176.1(9) . . . . ?
C58 N56 C54 O52 -6.5(15) . . . . ?
C23 C18 C16 C15 -177.9(14) . . . . ?
C23 C18 C20 C14 177.2(13) . . . . ?
O68 C69 N70 C71 0.2 . . . . ?
O68 C69 N70 C72 180.0 . . . . ?
C24 C22 C19 C21 -96(3) . . . . ?
C24 C22 C19 C17 76(3) . . . . ?
C25 C22 C19 C21 18(3) . . . . ?
C25 C22 C19 C17 -170(2) . . . . ?
C26 C22 C19 C21 135(3) . . . . ?
C26 C22 C19 C17 -53(3) . . . . ?
C16 C18 C23 C27 -2(2) . . . . ?
C16 C18 C23 C28 115.2(19) . . . . ?
C16 C18 C23 C29 -124.0(17) . . . . ?
C16 C18 C20 C14 -2(2) . . . . ?
C20 C18 C23 C27 178.7(15) . . . . ?
C20 C18 C23 C28 -64(2) . . . . ?
C20 C18 C23 C29 56(2) . . . . ?
C20 C18 C16 C15 2(2) . . . . ?
O63 C64 N65 C66 -0.1 . . . . ?
O63 C64 N65 C67 -180.0 . . . . ?
O53 C55 N57 C61 0.1 . . . . ?
O53 C55 N57 C59 -180.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.666
