#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:43:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/12/4131208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4131208
loop_
_publ_author_name
'Wang, Shentang'
'Gao, Xiaohui'
'Hang, Xinxin'
'Zhu, Xiaofei'
'Han, Haitao'
'Liao, Wuping'
'Chen, Wei'
_publ_section_title
;
 Ultrafine Pt Nanoclusters Confined in a Calixarene-Based
 {Ni₂₄} Coordination Cage for High-Efficient Hydrogen Evolution
 Reaction.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16236
_journal_page_last               16239
_journal_paper_doi               10.1021/jacs.6b11218
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C156 H144 Cl3 Co12 O60 S18'
_chemical_formula_sum            'C156 H144 Cl3 Co12 O60 S18'
_chemical_formula_weight         4369.30
_chemical_name_common            '{Co12 (TC4A-SO2)3 (TDC)6 Cl3}'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.513(8)
_cell_length_b                   22.180(4)
_cell_length_c                   27.380(6)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.35
_cell_volume                     22835(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70438
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11925
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                7562
_reflns_number_total             11925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b11218_si_003.cif
_cod_data_source_block           CIAC-122
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6442(3) 1.0108(5) 0.5453(4) 0.0560(12) Uani 1 1 d .
C2 C 0.6772(2) 0.9780(5) 0.5484(4) 0.0560(12) Uani 1 1 d .
C3 C 0.6958(2) 0.9796(5) 0.5114(3) 0.0560(12) Uani 1 1 d .
H3 H 0.7173 0.9574 0.5156 0.067 Uiso 1 1 calc R
C4 C 0.6847(2) 1.0121(5) 0.4682(4) 0.0560(12) Uani 1 1 d D
C5 C 0.6538(2) 1.0426(5) 0.4630(4) 0.0560(12) Uani 1 1 d .
H5 H 0.6454 1.0644 0.4329 0.067 Uiso 1 1 calc R
C6 C 0.6333(2) 1.0439(5) 0.4994(4) 0.0560(12) Uani 1 1 d .
C7 C 0.7072(2) 1.0169(4) 0.6802(3) 0.0371(9) Uani 1 1 d .
C8 C 0.7319(2) 1.0554(4) 0.7127(3) 0.0371(9) Uani 1 1 d .
C9 C 0.7678(2) 1.0594(4) 0.7089(3) 0.0371(9) Uani 1 1 d .
H9 H 0.7834 1.0847 0.7316 0.045 Uiso 1 1 calc R
C10 C 0.7810(2) 1.0280(4) 0.6737(3) 0.0371(9) Uani 1 1 d .
C11 C 0.7577(2) 0.9909(4) 0.6419(3) 0.0371(9) Uani 1 1 d .
H11 H 0.7660 0.9685 0.6171 0.045 Uiso 1 1 calc R
C12 C 0.7214(2) 0.9853(4) 0.6455(3) 0.0371(9) Uani 1 1 d .
C13 C 0.6669(3) 1.1743(4) 0.7076(4) 0.0457(11) Uani 1 1 d .
C14 C 0.6594(2) 1.2332(4) 0.6879(4) 0.0457(11) Uani 1 1 d .
C15 C 0.6830(2) 1.2797(4) 0.6965(4) 0.0457(11) Uani 1 1 d .
H15 H 0.6756 1.3181 0.6827 0.055 Uiso 1 1 calc R
C16 C 0.7170(2) 1.2736(4) 0.7239(4) 0.0457(11) Uani 1 1 d .
C17 C 0.7268(3) 1.2154(4) 0.7420(4) 0.0457(11) Uani 1 1 d .
H17 H 0.7504 1.2083 0.7601 0.055 Uiso 1 1 calc R
C18 C 0.7027(2) 1.1681(4) 0.7340(4) 0.0457(11) Uani 1 1 d .
C19 C 0.6059(2) 1.1661(4) 0.5711(4) 0.0462(11) Uani 1 1 d .
C20 C 0.6074(2) 1.1568(4) 0.5213(4) 0.0462(11) Uani 1 1 d .
C21 C 0.6210(2) 1.2002(4) 0.4922(4) 0.0462(11) Uani 1 1 d .
H21 H 0.6214 1.1911 0.4584 0.055 Uiso 1 1 calc R
C22 C 0.6334(2) 1.2544(4) 0.5116(4) 0.0462(11) Uani 1 1 d .
C23 C 0.6309(2) 1.2671(4) 0.5607(4) 0.0462(11) Uani 1 1 d .
H23 H 0.6388 1.3049 0.5753 0.055 Uiso 1 1 calc R
C24 C 0.6169(2) 1.2244(4) 0.5885(4) 0.0462(11) Uani 1 1 d .
C25 C 0.5085(2) 0.5171(4) 0.6437(3) 0.0396(10) Uani 1 1 d .
C26 C 0.4777(2) 0.4926(4) 0.6086(3) 0.0396(10) Uani 1 1 d .
C27 C 0.4805(2) 0.4488(4) 0.5751(3) 0.0396(10) Uani 1 1 d .
H27 H 0.4593 0.4353 0.5535 0.048 Uiso 1 1 calc R
C28 C 0.5119(2) 0.4226(4) 0.5702(3) 0.0396(10) Uani 1 1 d .
C29 C 0.5418(2) 0.4439(4) 0.6034(3) 0.0396(10) Uani 1 1 d .
H29 H 0.5644 0.4274 0.6020 0.048 Uiso 1 1 calc R
C30 C 0.5403(2) 0.4882(4) 0.6387(3) 0.0396(10) Uani 1 1 d .
C31 C 0.5641(2) 0.5100(4) 0.7801(3) 0.0382(10) Uani 1 1 d .
C32 C 0.5731(2) 0.4734(4) 0.7402(3) 0.0382(10) Uani 1 1 d .
C33 C 0.5773(2) 0.4118(4) 0.7443(3) 0.0382(10) Uani 1 1 d .
H33 H 0.5814 0.3896 0.7164 0.046 Uiso 1 1 calc R
C34 C 0.5759(2) 0.3815(4) 0.7882(3) 0.0382(10) Uani 1 1 d .
C35 C 0.5721(2) 0.4145(4) 0.8290(3) 0.0382(10) Uani 1 1 d .
H35 H 0.5731 0.3947 0.8600 0.046 Uiso 1 1 calc R
C36 C 0.5668(2) 0.4768(4) 0.8259(3) 0.0382(10) Uani 1 1 d .
C37 C 0.7081(4) 1.0029(9) 0.4296(5) 0.187(9) Uiso 1 1 d D
C38 C 0.8205(3) 1.0294(4) 0.6689(4) 0.054(3) Uiso 1 1 d .
C39 C 0.7438(3) 1.3277(6) 0.7356(5) 0.080(4) Uiso 1 1 d .
C40 C 0.6490(3) 1.3013(5) 0.4815(4) 0.069(3) Uiso 1 1 d D
C41 C 0.5144(3) 0.3742(5) 0.5308(4) 0.071(3) Uiso 1 1 d D
C42 C 0.5797(3) 0.3103(5) 0.7906(4) 0.065(3) Uiso 1 1 d .
C43 C 0.7470(4) 1.0241(7) 0.4499(6) 0.140(6) Uiso 1 1 d D
H43A H 0.7469 1.0657 0.4618 0.209 Uiso 1 1 calc R
H43B H 0.7602 1.0220 0.4231 0.209 Uiso 1 1 calc R
H43C H 0.7584 0.9979 0.4775 0.209 Uiso 1 1 calc R
C44 C 0.7074(7) 0.9370(10) 0.4098(10) 0.259(13) Uiso 1 1 d D
H44A H 0.6827 0.9245 0.3968 0.389 Uiso 1 1 calc R
H44B H 0.7184 0.9101 0.4371 0.389 Uiso 1 1 calc R
H44C H 0.7206 0.9348 0.3829 0.389 Uiso 1 1 calc R
C45 C 0.6914(4) 1.0309(7) 0.3797(6) 0.142(6) Uiso 1 1 d D
H45A H 0.6679 1.0131 0.3670 0.214 Uiso 1 1 calc R
H45B H 0.7066 1.0234 0.3559 0.214 Uiso 1 1 calc R
H45C H 0.6890 1.0745 0.3839 0.214 Uiso 1 1 calc R
C46 C 0.8363(3) 0.9691(4) 0.6812(4) 0.066(3) Uiso 1 1 d .
H46A H 0.8364 0.9594 0.7162 0.099 Uiso 1 1 calc R
H46B H 0.8608 0.9690 0.6764 0.099 Uiso 1 1 calc R
H46C H 0.8223 0.9389 0.6593 0.099 Uiso 1 1 calc R
C47 C 0.8216(3) 1.0442(5) 0.6151(4) 0.077(4) Uiso 1 1 d .
H47A H 0.8110 1.0841 0.6064 0.116 Uiso 1 1 calc R
H47B H 0.8081 1.0138 0.5928 0.116 Uiso 1 1 calc R
H47C H 0.8463 1.0443 0.6113 0.116 Uiso 1 1 calc R
C48 C 0.8413(3) 1.0767(5) 0.7034(5) 0.091(4) Uiso 1 1 d .
H48A H 0.8307 1.1165 0.6946 0.137 Uiso 1 1 calc R
H48B H 0.8660 1.0769 0.6996 0.137 Uiso 1 1 calc R
H48C H 0.8407 1.0672 0.7381 0.137 Uiso 1 1 calc R
C49 C 0.7777(4) 1.3104(8) 0.7708(6) 0.151(7) Uiso 1 1 d .
H49A H 0.7903 1.2803 0.7548 0.226 Uiso 1 1 calc R
H49B H 0.7723 1.2934 0.8013 0.226 Uiso 1 1 calc R
H49C H 0.7927 1.3462 0.7793 0.226 Uiso 1 1 calc R
C50 C 0.7478(4) 1.3569(7) 0.6868(6) 0.141(6) Uiso 1 1 d .
H50A H 0.7601 1.3290 0.6684 0.212 Uiso 1 1 calc R
H50B H 0.7617 1.3941 0.6941 0.212 Uiso 1 1 calc R
H50C H 0.7242 1.3663 0.6664 0.212 Uiso 1 1 calc R
C51 C 0.7266(4) 1.3750(7) 0.7613(6) 0.132(6) Uiso 1 1 d .
H51A H 0.7043 1.3878 0.7393 0.197 Uiso 1 1 calc R
H51B H 0.7426 1.4098 0.7691 0.197 Uiso 1 1 calc R
H51C H 0.7218 1.3585 0.7923 0.197 Uiso 1 1 calc R
C52 C 0.6792(5) 1.3386(9) 0.5154(7) 0.187(8) Uiso 1 1 d .
H52A H 0.6884 1.3684 0.4949 0.280 Uiso 1 1 calc R
H52B H 0.6984 1.3115 0.5313 0.280 Uiso 1 1 calc R
H52C H 0.6697 1.3595 0.5412 0.280 Uiso 1 1 calc R
C53 C 0.6659(4) 1.2726(7) 0.4441(6) 0.140(6) Uiso 1 1 d .
H53A H 0.6757 1.3037 0.4255 0.211 Uiso 1 1 calc R
H53B H 0.6482 1.2487 0.4209 0.211 Uiso 1 1 calc R
H53C H 0.6852 1.2461 0.4611 0.211 Uiso 1 1 calc R
C54 C 0.6197(4) 1.3388(8) 0.4500(6) 0.174(8) Uiso 1 1 d D
H54A H 0.6302 1.3693 0.4318 0.261 Uiso 1 1 calc R
H54B H 0.6061 1.3586 0.4717 0.261 Uiso 1 1 calc R
H54C H 0.6040 1.3126 0.4262 0.261 Uiso 1 1 calc R
C55 C 0.5467(4) 0.3864(8) 0.5083(6) 0.155(7) Uiso 1 1 d D
H55A H 0.5436 0.4248 0.4903 0.233 Uiso 1 1 calc R
H55B H 0.5493 0.3539 0.4852 0.233 Uiso 1 1 calc R
H55C H 0.5682 0.3883 0.5352 0.233 Uiso 1 1 calc R
C56 C 0.5221(5) 0.3158(8) 0.5584(7) 0.158(7) Uiso 1 1 d .
H56A H 0.5016 0.3041 0.5721 0.237 Uiso 1 1 calc R
H56B H 0.5431 0.3205 0.5857 0.237 Uiso 1 1 calc R
H56C H 0.5267 0.2844 0.5353 0.237 Uiso 1 1 calc R
C57 C 0.4818(5) 0.3702(7) 0.4930(6) 0.146(6) Uiso 1 1 d .
H57A H 0.4780 0.4081 0.4741 0.219 Uiso 1 1 calc R
H57B H 0.4618 0.3630 0.5091 0.219 Uiso 1 1 calc R
H57C H 0.4836 0.3369 0.4701 0.219 Uiso 1 1 calc R
C58 C 0.5512(3) 0.2858(5) 0.7483(4) 0.083(4) Uiso 1 1 d .
H58A H 0.5542 0.3031 0.7165 0.125 Uiso 1 1 calc R
H58B H 0.5277 0.2965 0.7539 0.125 Uiso 1 1 calc R
H58C H 0.5532 0.2418 0.7470 0.125 Uiso 1 1 calc R
C59 C 0.6180(3) 0.2944(5) 0.7857(4) 0.081(4) Uiso 1 1 d .
H59A H 0.6223 0.3111 0.7544 0.122 Uiso 1 1 calc R
H59B H 0.6208 0.2505 0.7857 0.122 Uiso 1 1 calc R
H59C H 0.6351 0.3117 0.8140 0.122 Uiso 1 1 calc R
C60 C 0.5763(4) 0.2840(6) 0.8394(5) 0.108(5) Uiso 1 1 d .
H60A H 0.5954 0.2995 0.8660 0.162 Uiso 1 1 calc R
H60B H 0.5781 0.2400 0.8379 0.162 Uiso 1 1 calc R
H60C H 0.5532 0.2951 0.8462 0.162 Uiso 1 1 calc R
C61 C 0.5637(3) 0.9068(4) 0.5878(4) 0.036(2) Uani 1 1 d .
C62 C 0.5397(2) 0.8554(4) 0.5869(3) 0.038(2) Uani 1 1 d .
C63 C 0.5048(3) 0.8504(4) 0.5637(4) 0.060(3) Uani 1 1 d .
H63 H 0.4919 0.8805 0.5426 0.072 Uiso 1 1 calc R
C64 C 0.4899(3) 0.7944(4) 0.5752(4) 0.059(3) Uani 1 1 d .
H64 H 0.4658 0.7832 0.5630 0.070 Uiso 1 1 calc R
C65 C 0.5149(2) 0.7582(4) 0.6064(3) 0.035(2) Uani 1 1 d .
C66 C 0.5109(3) 0.6980(4) 0.6300(4) 0.037(2) Uani 1 1 d .
C67 C 0.6390(2) 0.9125(4) 0.7474(4) 0.042(3) Uani 1 1 d .
C68 C 0.6263(2) 0.8639(4) 0.7761(3) 0.0420(6) Uani 1 1 d .
C69 C 0.6162(2) 0.8620(4) 0.8207(3) 0.0420(6) Uani 1 1 d .
H69 H 0.6187 0.8959 0.8425 0.050 Uiso 1 1 calc R
C70 C 0.6019(2) 0.8076(4) 0.8327(3) 0.0420(6) Uani 1 1 d .
H70 H 0.5936 0.7999 0.8623 0.050 Uiso 1 1 calc R
C71 C 0.6016(2) 0.7658(4) 0.7939(3) 0.0420(6) Uani 1 1 d .
C72 C 0.5859(2) 0.7030(4) 0.7895(4) 0.0421(11) Uani 1 1 d .
C73 C 0.5923(3) 1.0988(5) 0.7829(4) 0.046(3) Uani 1 1 d .
C74 C 0.5695(2) 1.0913(4) 0.8211(4) 0.047(3) Uani 1 1 d .
C75 C 0.5765(3) 1.0532(5) 0.8636(4) 0.066(3) Uani 1 1 d .
H75 H 0.5981 1.0317 0.8744 0.080 Uiso 1 1 calc R
C76 C 0.5487(3) 1.0506(5) 0.8877(4) 0.070(3) Uani 1 1 d .
H76 H 0.5484 1.0260 0.9160 0.084 Uiso 1 1 calc R
C77 C 0.5212(3) 1.0884(5) 0.8656(4) 0.049(3) Uani 1 1 d .
C78 C 0.4847(3) 1.0968(5) 0.8776(5) 0.049(3) Uani 1 1 d .
O1 O 0.59482(15) 1.1253(2) 0.5995(2) 0.0437(17) Uani 1 1 d .
O2 O 0.62599(14) 1.0096(2) 0.5810(2) 0.0379(15) Uani 1 1 d .
O3 O 0.67325(14) 1.0133(2) 0.6828(2) 0.0399(16) Uani 1 1 d .
O4 O 0.64435(15) 1.1293(2) 0.7011(2) 0.0417(16) Uani 1 1 d .
O5 O 0.56598(14) 1.0602(3) 0.5061(2) 0.0434(16) Uani 1 1 d .
O6 O 0.58744(17) 1.1027(3) 0.4357(2) 0.0555(19) Uani 1 1 d .
O7 O 0.67122(15) 0.9030(3) 0.6203(2) 0.0483(17) Uani 1 1 d .
O8 O 0.72312(18) 0.8956(3) 0.5836(3) 0.071(2) Uani 1 1 d .
O9 O 0.69515(14) 1.0674(3) 0.7826(2) 0.0406(16) Uani 1 1 d .
O10 O 0.75432(18) 1.1141(3) 0.7956(2) 0.063(2) Uani 1 1 d .
O11 O 0.58902(17) 1.2224(3) 0.6690(3) 0.0571(19) Uani 1 1 d .
O12 O 0.61440(19) 1.3171(3) 0.6483(3) 0.072(2) Uani 1 1 d .
O13 O 0.50571(13) 0.5594(2) 0.67563(19) 0.0278(14) Uani 1 1 d .
O14 O 0.55569(14) 0.5671(2) 0.7750(2) 0.0332(15) Uani 1 1 d .
O15 O 0.42968(14) 0.5747(3) 0.6180(2) 0.0397(16) Uani 1 1 d .
O16 O 0.40931(16) 0.4781(3) 0.5776(2) 0.0508(18) Uani 1 1 d .
O17 O 0.58498(14) 0.5682(3) 0.6878(2) 0.0404(16) Uani 1 1 d .
O18 O 0.60775(15) 0.4689(3) 0.6702(2) 0.0505(18) Uani 1 1 d .
O19 O 0.55201(15) 0.9557(3) 0.5673(2) 0.0463(17) Uani 1 1 d .
O20 O 0.59572(18) 0.8973(2) 0.6110(3) 0.0497(18) Uani 1 1 d .
O21 O 0.47978(16) 0.6781(2) 0.6249(2) 0.0371(15) Uani 1 1 d .
O22 O 0.53870(18) 0.6748(3) 0.6532(2) 0.0420(16) Uani 1 1 d .
O23 O 0.64173(16) 0.9011(3) 0.7041(2) 0.0450(17) Uani 1 1 d .
O24 O 0.64537(17) 0.9627(3) 0.7700(2) 0.0530(18) Uani 1 1 d .
O25 O 0.58470(15) 0.6789(2) 0.7474(2) 0.0421(11) Uani 1 1 d .
O26 O 0.57467(15) 0.6843(2) 0.8261(2) 0.0421(11) Uani 1 1 d .
O27 O 0.62121(18) 1.0733(3) 0.7907(2) 0.0550(19) Uani 1 1 d .
O28 O 0.57884(17) 1.1314(3) 0.7455(3) 0.0501(18) Uani 1 1 d .
O29 O 0.47745(16) 1.0650(3) 0.9121(3) 0.0539(19) Uani 1 1 d .
O30 O 0.46453(17) 1.1312(3) 0.8494(3) 0.0493(18) Uani 1 1 d .
S1 S 0.59471(6) 1.08891(11) 0.48767(9) 0.0434(7) Uani 1 1 d .
S2 S 0.69742(7) 0.93438(11) 0.60043(9) 0.0455(7) Uani 1 1 d .
S3 S 0.72128(7) 1.09888(11) 0.76125(10) 0.0454(7) Uani 1 1 d .
S4 S 0.61680(7) 1.25213(11) 0.65021(11) 0.0521(7) Uani 1 1 d .
S5 S 0.43455(6) 0.50986(11) 0.61593(9) 0.0353(6) Uani 1 1 d .
S6 S 0.57955(6) 0.50308(11) 0.68362(9) 0.0371(6) Uani 1 1 d .
S7 S 0.55494(6) 0.79315(11) 0.62110(9) 0.0421(6) Uani 1 1 d .
S8 S 0.61792(6) 0.79504(11) 0.74612(9) 0.0420(6) Uani 1 1 d .
S9 S 0.52899(7) 1.12330(11) 0.81355(10) 0.0472(7) Uani 1 1 d .
Co1 Co 0.57297(3) 1.03981(5) 0.58203(5) 0.0360(4) Uani 1 1 d .
Co2 Co 0.63388(3) 0.95535(5) 0.64421(5) 0.0346(3) Uani 1 1 d .
Co3 Co 0.64679(3) 1.04513(5) 0.73732(5) 0.0388(4) Uani 1 1 d .
Co4 Co 0.58812(3) 1.13108(5) 0.67482(5) 0.0415(4) Uani 1 1 d .
Co5 Co 0.54681(3) 0.61941(5) 0.71269(4) 0.0338(3) Uani 1 1 d .
Co6 Co 0.53693(3) 0.62174(5) 0.82590(4) 0.0328(3) Uani 1 1 d .
Cl1 Cl 0.58899(6) 1.01773(10) 0.67614(9) 0.0422(6) Uani 1 1 d .
Cl2 Cl 0.5000 0.67332(14) 0.7500 0.0421(9) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 C6 123.8(8) . .
O2 C1 C2 123.0(8) . .
C6 C1 C2 113.2(8) . .
C3 C2 C1 122.5(9) . .
C3 C2 S2 113.9(7) . .
C1 C2 S2 123.6(7) . .
C2 C3 C4 122.6(9) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 117.2(9) . .
C5 C4 C37 128.8(10) . .
C3 C4 C37 113.6(10) . .
C4 C5 C6 123.8(9) . .
C4 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
C5 C6 C1 120.7(9) . .
C5 C6 S1 117.8(7) . .
C1 C6 S1 121.5(7) . .
O3 C7 C12 123.2(8) . .
O3 C7 C8 122.0(8) . .
C12 C7 C8 114.8(8) . .
C9 C8 C7 121.2(8) . .
C9 C8 S3 114.4(7) . .
C7 C8 S3 124.4(6) . .
C10 C9 C8 122.6(9) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 117.1(8) . .
C9 C10 C38 124.5(8) . .
C11 C10 C38 118.4(8) . .
C10 C11 C12 121.5(8) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C7 C12 C11 122.8(9) . .
C7 C12 S2 125.0(7) . .
C11 C12 S2 112.2(7) . .
O4 C13 C18 122.6(9) . .
O4 C13 C14 125.2(9) . .
C18 C13 C14 112.1(8) . .
C15 C14 C13 124.0(10) . .
C15 C14 S4 114.6(8) . .
C13 C14 S4 121.4(7) . .
C14 C15 C16 123.0(10) . .
C14 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 115.9(9) . .
C15 C16 C39 123.1(9) . .
C17 C16 C39 121.0(9) . .
C18 C17 C16 121.3(9) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C13 123.6(9) . .
C17 C18 S3 112.9(8) . .
C13 C18 S3 123.5(7) . .
O1 C19 C20 124.2(9) . .
O1 C19 C24 122.5(9) . .
C20 C19 C24 113.3(9) . .
C19 C20 C21 123.3(9) . .
C19 C20 S1 124.6(7) . .
C21 C20 S1 112.0(7) . .
C22 C21 C20 121.3(9) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 117.6(9) . .
C21 C22 C40 122.4(9) . .
C23 C22 C40 120.0(9) . .
C24 C23 C22 120.3(9) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C19 124.0(9) . .
C23 C24 S4 111.1(7) . .
C19 C24 S4 124.8(7) . .
O13 C25 C30 126.2(8) . .
O13 C25 C26 122.4(8) . .
C30 C25 C26 111.4(8) . .
C27 C26 C25 122.6(8) . .
C27 C26 S5 116.6(7) . .
C25 C26 S5 119.8(6) . .
C26 C27 C28 124.7(9) . .
C26 C27 H27 117.6 . .
C28 C27 H27 117.6 . .
C27 C28 C29 114.6(8) . .
C27 C28 C41 123.6(9) . .
C29 C28 C41 121.8(8) . .
C28 C29 C30 122.9(8) . .
C28 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C29 C30 C25 123.7(9) . .
C29 C30 S6 117.4(7) . .
C25 C30 S6 118.6(7) . .
O14 C31 C36 123.9(8) . .
O14 C31 C32 123.6(8) . .
C36 C31 C32 112.5(8) . .
C33 C32 C31 122.3(8) . .
C33 C32 S6 114.0(7) . .
C31 C32 S6 123.6(6) . .
C32 C33 C34 121.6(9) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C35 C34 C33 118.5(8) . .
C35 C34 C42 121.6(8) . .
C33 C34 C42 119.9(8) . .
C34 C35 C36 121.3(9) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C35 C36 C31 122.7(8) . .
C35 C36 S5 112.9(7) . 2_656
C31 C36 S5 124.4(7) . 2_656
C45 C37 C4 111.5(13) . .
C45 C37 C43 112.8(14) . .
C4 C37 C43 112.0(12) . .
C45 C37 C44 95.7(14) . .
C4 C37 C44 113.2(15) . .
C43 C37 C44 110.6(15) . .
C46 C38 C48 110.3(9) . .
C46 C38 C47 108.6(9) . .
C48 C38 C47 109.4(9) . .
C46 C38 C10 109.0(8) . .
C48 C38 C10 111.0(9) . .
C47 C38 C10 108.5(8) . .
C51 C39 C49 106.9(12) . .
C51 C39 C50 104.7(12) . .
C49 C39 C50 115.8(13) . .
C51 C39 C16 107.1(11) . .
C49 C39 C16 112.3(11) . .
C50 C39 C16 109.4(11) . .
C53 C40 C54 103.3(12) . .
C53 C40 C22 111.5(11) . .
C54 C40 C22 110.5(11) . .
C53 C40 C52 104.9(12) . .
C54 C40 C52 114.5(13) . .
C22 C40 C52 111.7(11) . .
C57 C41 C56 110.8(12) . .
C57 C41 C55 112.3(12) . .
C56 C41 C55 105.4(12) . .
C57 C41 C28 111.6(11) . .
C56 C41 C28 106.6(10) . .
C55 C41 C28 109.8(10) . .
C60 C42 C58 110.8(10) . .
C60 C42 C59 105.0(10) . .
C58 C42 C59 113.4(9) . .
C60 C42 C34 113.8(9) . .
C58 C42 C34 106.2(9) . .
C59 C42 C34 107.7(8) . .
C37 C43 H43A 109.5 . .
C37 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C37 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C37 C44 H44A 109.5 . .
C37 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C37 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C37 C45 H45A 109.5 . .
C37 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C37 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C38 C46 H46A 109.5 . .
C38 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C38 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C38 C47 H47A 109.5 . .
C38 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C38 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C38 C48 H48A 109.5 . .
C38 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C38 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C39 C49 H49A 109.5 . .
C39 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C39 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C39 C50 H50A 109.5 . .
C39 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C39 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C39 C51 H51A 109.5 . .
C39 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C39 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C40 C52 H52A 109.5 . .
C40 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C40 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C40 C53 H53A 109.5 . .
C40 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C40 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C40 C54 H54A 109.5 . .
C40 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C40 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C41 C55 H55A 109.5 . .
C41 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C41 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C41 C56 H56A 109.5 . .
C41 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C41 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C41 C57 H57A 109.5 . .
C41 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C41 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C42 C58 H58A 109.5 . .
C42 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C42 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C42 C59 H59A 109.5 . .
C42 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C42 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C42 C60 H60A 109.5 . .
C42 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C42 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O19 C61 O20 125.3(9) . .
O19 C61 C62 120.0(9) . .
O20 C61 C62 114.7(8) . .
C63 C62 C61 128.8(9) . .
C63 C62 S7 112.3(7) . .
C61 C62 S7 118.8(7) . .
C62 C63 C64 111.7(9) . .
C62 C63 H63 124.1 . .
C64 C63 H63 124.1 . .
C65 C64 C63 112.2(9) . .
C65 C64 H64 123.9 . .
C63 C64 H64 123.9 . .
C64 C65 C66 130.7(8) . .
C64 C65 S7 110.8(6) . .
C66 C65 S7 118.4(7) . .
O22 C66 O21 127.7(9) . .
O22 C66 C65 115.6(8) . .
O21 C66 C65 116.6(9) . .
O23 C67 O24 126.5(9) . .
O23 C67 C68 117.8(9) . .
O24 C67 C68 115.7(10) . .
C69 C68 C67 133.6(9) . .
C69 C68 S8 109.8(7) . .
C67 C68 S8 116.2(7) . .
C68 C69 C70 116.2(9) . .
C68 C69 H69 121.9 . .
C70 C69 H69 121.9 . .
C69 C70 C71 109.3(8) . .
C69 C70 H70 125.3 . .
C71 C70 H70 125.3 . .
C70 C71 C72 127.0(8) . .
C70 C71 S8 112.7(7) . .
C72 C71 S8 120.0(7) . .
O26 C72 O25 129.9(8) . .
O26 C72 C71 116.6(8) . .
O25 C72 C71 113.4(8) . .
O27 C73 O28 126.9(9) . .
O27 C73 C74 118.0(10) . .
O28 C73 C74 115.1(9) . .
C75 C74 C73 126.7(9) . .
C75 C74 S9 111.1(7) . .
C73 C74 S9 121.9(8) . .
C76 C75 C74 113.0(9) . .
C76 C75 H75 123.5 . .
C74 C75 H75 123.5 . .
C75 C76 C77 111.5(10) . .
C75 C76 H76 124.3 . .
C77 C76 H76 124.3 . .
C76 C77 C78 129.5(10) . .
C76 C77 S9 112.6(7) . .
C78 C77 S9 117.5(9) . .
O30 C78 O29 127.2(9) . .
O30 C78 C77 115.3(10) . .
O29 C78 C77 117.3(11) . .
C19 O1 Co1 130.6(6) . .
C19 O1 Co4 130.4(6) . .
Co1 O1 Co4 98.6(2) . .
C1 O2 Co2 128.6(6) . .
C1 O2 Co1 131.2(6) . .
Co2 O2 Co1 97.9(2) . .
C7 O3 Co2 128.6(5) . .
C7 O3 Co3 130.7(5) . .
Co2 O3 Co3 98.9(2) . .
C13 O4 Co3 130.6(6) . .
C13 O4 Co4 128.8(6) . .
Co3 O4 Co4 96.6(2) . .
S1 O5 Co1 119.7(3) . .
S2 O7 Co2 116.4(4) . .
S3 O9 Co3 119.4(4) . .
S4 O11 Co4 120.6(4) . .
C25 O13 Co6 128.8(5) . 2_656
C25 O13 Co5 127.1(5) . .
Co6 O13 Co5 95.3(2) 2_656 .
C31 O14 Co5 129.5(5) . .
C31 O14 Co6 127.2(5) . .
Co5 O14 Co6 102.0(2) . .
S5 O15 Co6 117.7(3) . 2_656
S6 O17 Co5 117.7(3) . .
C61 O19 Co1 127.8(6) . .
C61 O20 Co2 130.6(6) . .
C66 O21 Co6 124.8(6) . 2_656
C66 O22 Co5 129.7(6) . .
C67 O23 Co2 129.2(6) . .
C67 O24 Co3 126.3(6) . .
C72 O25 Co5 125.5(6) . .
C72 O26 Co6 127.3(6) . .
C73 O27 Co3 125.4(7) . .
C73 O28 Co4 129.6(6) . .
C78 O29 Co1 125.2(7) . 2_656
C78 O30 Co4 131.6(6) . 2_656
O6 S1 O5 116.1(4) . .
O6 S1 C6 106.2(4) . .
O5 S1 C6 111.3(4) . .
O6 S1 C20 108.0(4) . .
O5 S1 C20 109.5(4) . .
C6 S1 C20 105.1(5) . .
O7 S2 O8 114.6(4) . .
O7 S2 C2 110.5(4) . .
O8 S2 C2 106.3(5) . .
O7 S2 C12 110.5(4) . .
O8 S2 C12 107.9(4) . .
C2 S2 C12 106.6(5) . .
O9 S3 O10 116.1(4) . .
O9 S3 C8 109.6(4) . .
O10 S3 C8 107.7(4) . .
O9 S3 C18 109.4(4) . .
O10 S3 C18 106.7(4) . .
C8 S3 C18 107.0(4) . .
O11 S4 O12 115.0(4) . .
O11 S4 C14 110.2(4) . .
O12 S4 C14 107.4(4) . .
O11 S4 C24 109.3(4) . .
O12 S4 C24 108.7(4) . .
C14 S4 C24 106.0(4) . .
O16 S5 O15 115.9(4) . .
O16 S5 C26 108.3(4) . .
O15 S5 C26 110.7(4) . .
O16 S5 C36 107.8(4) . 2_656
O15 S5 C36 110.3(4) . 2_656
C26 S5 C36 103.1(4) . 2_656
O18 S6 O17 116.1(4) . .
O18 S6 C32 106.8(4) . .
O17 S6 C32 110.4(4) . .
O18 S6 C30 107.7(4) . .
O17 S6 C30 109.1(4) . .
C32 S6 C30 106.4(4) . .
C65 S7 C62 93.0(4) . .
C71 S8 C68 92.0(4) . .
C74 S9 C77 91.8(5) . .
O19 Co1 O29 85.6(3) . 2_656
O19 Co1 O1 178.2(3) . .
O29 Co1 O1 94.4(2) 2_656 .
O19 Co1 O5 92.4(2) . .
O29 Co1 O5 95.6(3) 2_656 .
O1 Co1 O5 89.4(2) . .
O19 Co1 O2 92.8(2) . .
O29 Co1 O2 175.7(2) 2_656 .
O1 Co1 O2 87.1(2) . .
O5 Co1 O2 88.5(2) . .
O19 Co1 Cl1 91.30(19) . .
O29 Co1 Cl1 90.0(2) 2_656 .
O1 Co1 Cl1 86.85(18) . .
O5 Co1 Cl1 173.51(17) . .
O2 Co1 Cl1 86.04(17) . .
O23 Co2 O20 87.3(3) . .
O23 Co2 O7 86.0(3) . .
O20 Co2 O7 89.2(3) . .
O23 Co2 O2 178.5(3) . .
O20 Co2 O2 91.9(2) . .
O7 Co2 O2 92.8(2) . .
O23 Co2 O3 89.5(2) . .
O20 Co2 O3 176.6(2) . .
O7 Co2 O3 91.6(2) . .
O2 Co2 O3 91.4(2) . .
O23 Co2 Cl1 92.2(2) . .
O20 Co2 Cl1 91.13(19) . .
O7 Co2 Cl1 178.15(19) . .
O2 Co2 Cl1 89.03(16) . .
O3 Co2 Cl1 87.92(16) . .
O27 Co3 O24 84.1(3) . .
O27 Co3 O9 90.6(3) . .
O24 Co3 O9 93.3(2) . .
O27 Co3 O3 178.3(3) . .
O24 Co3 O3 94.2(2) . .
O9 Co3 O3 89.6(2) . .
O27 Co3 O4 95.0(2) . .
O24 Co3 O4 175.9(2) . .
O9 Co3 O4 90.7(2) . .
O3 Co3 O4 86.7(2) . .
O27 Co3 Cl1 93.2(2) . .
O24 Co3 Cl1 88.4(2) . .
O9 Co3 Cl1 176.03(18) . .
O3 Co3 Cl1 86.67(17) . .
O4 Co3 Cl1 87.60(18) . .
O30 Co4 O11 90.3(3) 2_656 .
O30 Co4 O28 86.7(3) 2_656 .
O11 Co4 O28 94.6(3) . .
O30 Co4 O4 179.0(2) 2_656 .
O11 Co4 O4 90.7(2) . .
O28 Co4 O4 93.1(3) . .
O30 Co4 O1 90.3(3) 2_656 .
O11 Co4 O1 88.7(2) . .
O28 Co4 O1 175.5(2) . .
O4 Co4 O1 89.9(2) . .
O30 Co4 Cl1 90.9(2) 2_656 .
O11 Co4 Cl1 175.61(19) . .
O28 Co4 Cl1 89.68(19) . .
O4 Co4 Cl1 88.10(16) . .
O1 Co4 Cl1 87.11(16) . .
O22 Co5 O14 177.2(2) . .
O22 Co5 O25 87.3(2) . .
O14 Co5 O25 90.2(2) . .
O22 Co5 O17 93.7(2) . .
O14 Co5 O17 87.7(2) . .
O25 Co5 O17 91.2(2) . .
O22 Co5 O13 91.5(2) . .
O14 Co5 O13 90.9(2) . .
O25 Co5 O13 178.0(2) . .
O17 Co5 O13 90.5(2) . .
O22 Co5 Cl2 92.2(2) . .
O14 Co5 Cl2 86.38(16) . .
O25 Co5 Cl2 90.37(17) . .
O17 Co5 Cl2 173.93(17) . .
O13 Co5 Cl2 88.12(14) . .
O26 Co6 O21 84.7(2) . 2_656
O26 Co6 O15 90.8(2) . 2_656
O21 Co6 O15 93.0(2) 2_656 2_656
O26 Co6 O14 92.8(2) . .
O21 Co6 O14 177.4(2) 2_656 .
O15 Co6 O14 87.4(2) 2_656 .
O26 Co6 O13 176.4(2) . 2_656
O21 Co6 O13 93.3(2) 2_656 2_656
O15 Co6 O13 92.3(2) 2_656 2_656
O14 Co6 O13 89.2(2) . 2_656
O26 Co6 Cl2 88.14(18) . .
O21 Co6 Cl2 93.69(17) 2_656 .
O15 Co6 Cl2 173.11(17) 2_656 .
O14 Co6 Cl2 85.90(16) . .
O13 Co6 Cl2 89.05(15) 2_656 .
Co2 Cl1 Co4 123.59(9) . .
Co2 Cl1 Co3 77.97(7) . .
Co4 Cl1 Co3 77.20(8) . .
Co2 Cl1 Co1 77.86(8) . .
Co4 Cl1 Co1 78.17(8) . .
Co3 Cl1 Co1 126.88(10) . .
Co6 Cl2 Co6 126.10(14) 2_656 .
Co6 Cl2 Co5 78.24(7) 2_656 2_656
Co6 Cl2 Co5 77.25(7) . 2_656
Co6 Cl2 Co5 77.25(7) 2_656 .
Co6 Cl2 Co5 78.24(7) . .
Co5 Cl2 Co5 124.15(13) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.321(10) .
C1 C6 1.437(13) .
C1 C2 1.450(13) .
C2 C3 1.364(12) .
C2 S2 1.758(10) .
C3 C4 1.371(12) .
C3 H3 0.9500 .
C4 C5 1.348(12) .
C4 C37 1.547(9) .
C5 C6 1.396(12) .
C5 H5 0.9500 .
C6 S1 1.762(9) .
C7 O3 1.328(9) .
C7 C12 1.385(11) .
C7 C8 1.436(12) .
C8 C9 1.411(11) .
C8 S3 1.760(9) .
C9 C10 1.374(11) .
C9 H9 0.9500 .
C10 C11 1.379(12) .
C10 C38 1.554(13) .
C11 C12 1.426(11) .
C11 H11 0.9500 .
C12 S2 1.778(9) .
C13 O4 1.308(10) .
C13 C18 1.418(13) .
C13 C14 1.420(12) .
C14 C15 1.362(12) .
C14 S4 1.788(10) .
C15 C16 1.367(12) .
C15 H15 0.9500 .
C16 C17 1.404(12) .
C16 C39 1.572(14) .
C17 C18 1.387(12) .
C17 H17 0.9500 .
C18 S3 1.789(10) .
C19 O1 1.325(10) .
C19 C20 1.390(13) .
C19 C24 1.411(12) .
C20 C21 1.420(12) .
C20 S1 1.779(10) .
C21 C22 1.361(12) .
C21 H21 0.9500 .
C22 C23 1.397(12) .
C22 C40 1.528(14) .
C23 C24 1.395(12) .
C23 H23 0.9500 .
C24 S4 1.798(10) .
C25 O13 1.303(9) .
C25 C30 1.415(12) .
C25 C26 1.460(12) .
C26 C27 1.356(11) .
C26 S5 1.760(9) .
C27 C28 1.373(11) .
C27 H27 0.9500 .
C28 C29 1.388(12) .
C28 C41 1.541(13) .
C29 C30 1.388(11) .
C29 H29 0.9500 .
C30 S6 1.760(9) .
C31 O14 1.306(9) .
C31 C36 1.439(12) .
C31 C32 1.460(12) .
C32 C33 1.377(11) .
C32 S6 1.750(9) .
C33 C34 1.391(12) .
C33 H33 0.9500 .
C34 C35 1.369(11) .
C34 C42 1.585(13) .
C35 C36 1.397(11) .
C35 H35 0.9500 .
C36 S5 1.764(9) 2_656
C37 C45 1.511(9) .
C37 C43 1.553(9) .
C37 C44 1.557(10) .
C38 C46 1.480(13) .
C38 C48 1.518(14) .
C38 C47 1.521(14) .
C39 C51 1.495(17) .
C39 C49 1.495(18) .
C39 C50 1.521(18) .
C40 C53 1.473(17) .
C40 C54 1.510(9) .
C40 C52 1.56(2) .
C41 C57 1.446(17) .
C41 C56 1.496(17) .
C41 C55 1.528(9) .
C42 C60 1.487(15) .
C42 C58 1.516(14) .
C42 C59 1.551(14) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 O19 1.259(10) .
C61 O20 1.276(10) .
C61 C62 1.463(12) .
C62 C63 1.362(12) .
C62 S7 1.700(9) .
C63 C64 1.432(12) .
C63 H63 0.9500 .
C64 C65 1.394(12) .
C64 H64 0.9500 .
C65 C66 1.506(12) .
C65 S7 1.696(9) .
C66 O22 1.235(10) .
C66 O21 1.255(10) .
C67 O23 1.240(11) .
C67 O24 1.271(11) .
C67 C68 1.476(12) .
C68 C69 1.363(12) .
C68 S8 1.730(9) .
C69 C70 1.395(11) .
C69 H69 0.9500 .
C70 C71 1.409(12) .
C70 H70 0.9500 .
C71 C72 1.513(12) .
C71 S8 1.697(9) .
C72 O26 1.244(10) .
C72 O25 1.263(10) .
C73 O27 1.227(11) .
C73 O28 1.268(11) .
C73 C74 1.515(13) .
C74 C75 1.416(13) .
C74 S9 1.684(9) .
C75 C76 1.374(13) .
C75 H75 0.9500 .
C76 C77 1.383(13) .
C76 H76 0.9500 .
C77 C78 1.523(13) .
C77 S9 1.706(10) .
C78 O30 1.234(12) .
C78 O29 1.258(12) .
O1 Co1 2.087(6) .
O1 Co4 2.136(6) .
O2 Co2 2.076(6) .
O2 Co1 2.155(5) .
O3 Co2 2.092(6) .
O3 Co3 2.103(6) .
O4 Co3 2.106(6) .
O4 Co4 2.130(6) .
O5 S1 1.457(6) .
O5 Co1 2.089(6) .
O6 S1 1.423(6) .
O7 S2 1.427(6) .
O7 Co2 2.063(6) .
O8 S2 1.459(6) .
O9 S3 1.447(6) .
O9 Co3 2.062(6) .
O10 S3 1.450(7) .
O11 S4 1.442(6) .
O11 Co4 2.033(6) .
O12 S4 1.445(7) .
O13 Co6 2.140(5) 2_656
O13 Co5 2.148(5) .
O14 Co5 2.031(6) .
O14 Co6 2.091(5) .
O15 S5 1.453(6) .
O15 Co6 2.062(6) 2_656
O16 S5 1.449(6) .
O17 S6 1.461(6) .
O17 Co5 2.085(6) .
O18 S6 1.436(6) .
O19 Co1 2.038(6) .
O20 Co2 2.017(6) .
O21 Co6 2.041(6) 2_656
O22 Co5 2.010(6) .
O23 Co2 2.003(6) .
O24 Co3 2.042(6) .
O25 Co5 2.043(6) .
O26 Co6 2.009(6) .
O27 Co3 2.030(6) .
O28 Co4 2.043(7) .
O29 Co1 2.060(6) 2_656
O30 Co4 1.993(7) 2_656
S5 C36 1.764(9) 2_656
Co1 O29 2.060(6) 2_656
Co1 Cl1 2.564(3) .
Co2 Cl1 2.514(3) .
Co3 Cl1 2.553(3) .
Co4 O30 1.993(7) 2_656
Co4 Cl1 2.514(3) .
Co5 Cl2 2.5536(19) .
Co6 O21 2.041(6) 2_656
Co6 O15 2.062(6) 2_656
Co6 O13 2.140(5) 2_656
Co6 Cl2 2.5244(19) .
Cl2 Co6 2.524(2) 2_656
Cl2 Co5 2.5536(19) 2_656
