#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:10:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178986 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/09/4120911.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_4120911
loop_
_publ_author_name
'Andrew M. Ullman'
'Daniel G. Nocera'
_publ_section_title
;
 Mechanism of Cobalt Self-Exchange Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15053
_journal_page_last               15061
_journal_paper_doi               10.1021/ja404469y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C123 H147 Co14 F15 N17 O51 S5'
_chemical_formula_sum            'C123 H147 Co14 F15 N17 O51 S5'
_chemical_formula_weight         3949.90
_chemical_name_common            Co7(OH)6(L)6(OTf)3_Co7(OH)6(L)6(OTf)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.2930(10)
_cell_angle_beta                 105.8870(10)
_cell_angle_gamma                105.3420(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9838(13)
_cell_length_b                   15.2795(14)
_cell_length_c                   19.4786(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3840.0(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76243
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18701
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0408
_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)+(0.0364P)²+6.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                13597
_reflns_number_total             18701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404469y_si_002.cif
_cod_data_source_block           Compound1_2
_cod_database_code               4120911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.5000 0.0000 0.0000 0.01804(11) Uani 1 2 d S . .
Co2 Co -0.27999(3) 0.06884(3) 0.10502(2) 0.02341(9) Uani 1 1 d . . .
Co3 Co -0.60771(3) 0.14167(3) -0.07385(2) 0.02066(9) Uani 1 1 d . . .
Co4 Co -0.42413(3) 0.20095(3) 0.07010(2) 0.02147(9) Uani 1 1 d . . .
O1 O -0.37584(15) 0.09808(13) 0.01451(11) 0.0213(4) Uani 1 1 d D . .
H1 H -0.359(2) 0.108(2) -0.0230(13) 0.026 Uiso 1 1 d D . .
O2 O -0.55225(15) 0.09217(13) 0.03278(11) 0.0211(4) Uani 1 1 d D . .
H2 H -0.593(2) 0.073(2) 0.0570(16) 0.025 Uiso 1 1 d D . .
O3 O -0.56751(15) 0.02673(13) -0.09358(10) 0.0207(4) Uani 1 1 d D . .
H3 H -0.536(2) 0.019(2) -0.1230(15) 0.025 Uiso 1 1 d D . .
Co5 Co 0.5000 0.5000 0.5000 0.01786(11) Uani 1 2 d S . .
Co6 Co 0.59382(3) 0.69836(2) 0.57589(2) 0.02017(9) Uani 1 1 d . . .
Co7 Co 0.28312(3) 0.45119(3) 0.38935(2) 0.02223(9) Uani 1 1 d . . .
Co8 Co 0.41697(3) 0.65659(2) 0.42833(2) 0.02019(9) Uani 1 1 d . . .
O4 O 0.35786(15) 0.40105(13) 0.47659(11) 0.0208(4) Uani 1 1 d D . .
H4 H 0.328(2) 0.387(2) 0.5087(14) 0.025 Uiso 1 1 d D . .
O5 O 0.43472(15) 0.53631(13) 0.39850(11) 0.0206(4) Uani 1 1 d D . .
H5 H 0.464(2) 0.531(2) 0.3680(15) 0.025 Uiso 1 1 d D . .
O6 O 0.45277(15) 0.60928(13) 0.53338(11) 0.0206(4) Uani 1 1 d D . .
H6 H 0.411(2) 0.593(2) 0.5578(16) 0.025 Uiso 1 1 d D . .
O11 O -0.32602(16) 0.16479(14) 0.14984(11) 0.0270(5) Uani 1 1 d . . .
O12 O -0.20013(17) 0.08655(14) 0.22937(12) 0.0321(5) Uani 1 1 d . . .
N11 N -0.4533(2) 0.28456(16) 0.14192(14) 0.0256(5) Uani 1 1 d . . .
C11 C -0.2940(2) 0.1938(2) 0.21938(16) 0.0266(7) Uani 1 1 d . . .
C12 C -0.3276(2) 0.2600(2) 0.24957(16) 0.0288(7) Uani 1 1 d . . .
C13 C -0.2834(3) 0.2895(2) 0.32351(17) 0.0341(8) Uani 1 1 d . . .
H13 H -0.3042 0.3354 0.3444 0.041 Uiso 1 1 calc R . .
C14 C -0.2108(3) 0.2529(3) 0.36560(18) 0.0392(9) Uani 1 1 d . . .
H14 H -0.1810 0.2745 0.4150 0.047 Uiso 1 1 calc R . .
C15 C -0.1803(3) 0.1842(2) 0.33655(17) 0.0347(8) Uani 1 1 d . . .
H15 H -0.1311 0.1581 0.3661 0.042 Uiso 1 1 calc R . .
C16 C -0.2223(2) 0.1547(2) 0.26435(17) 0.0308(7) Uani 1 1 d . . .
C17 C -0.1103(3) 0.0583(2) 0.2663(2) 0.0399(9) Uani 1 1 d . . .
H17A H -0.0488 0.1112 0.2784 0.060 Uiso 1 1 calc R . .
H17B H -0.1010 0.0120 0.2351 0.060 Uiso 1 1 calc R . .
H17C H -0.1203 0.0327 0.3103 0.060 Uiso 1 1 calc R . .
C18 C -0.4061(2) 0.3013(2) 0.20940(16) 0.0282(7) Uani 1 1 d . . .
H18 H -0.4240 0.3445 0.2357 0.034 Uiso 1 1 calc R . .
C19 C -0.5261(3) 0.3377(2) 0.11241(18) 0.0314(7) Uani 1 1 d . . .
H19A H -0.5370 0.3710 0.1518 0.047 Uiso 1 1 calc R . .
H19B H -0.5923 0.2963 0.0838 0.047 Uiso 1 1 calc R . .
H19C H -0.4974 0.3811 0.0819 0.047 Uiso 1 1 calc R . .
O21 O -0.48205(16) 0.24075(13) -0.02648(11) 0.0239(4) Uani 1 1 d . . .
O22 O -0.31132(16) 0.34271(13) 0.05991(11) 0.0259(5) Uani 1 1 d . . .
N21 N -0.61916(19) 0.20246(16) -0.16764(13) 0.0237(5) Uani 1 1 d . . .
C21 C -0.4384(2) 0.31830(19) -0.05009(16) 0.0231(6) Uani 1 1 d . . .
C22 C -0.4782(2) 0.34164(19) -0.11954(16) 0.0248(6) Uani 1 1 d . . .
C23 C -0.4293(2) 0.4279(2) -0.13778(18) 0.0288(7) Uani 1 1 d . . .
H23 H -0.4557 0.4452 -0.1842 0.035 Uiso 1 1 calc R . .
C24 C -0.3451(2) 0.4868(2) -0.08994(18) 0.0306(7) Uani 1 1 d . . .
H24 H -0.3151 0.5450 -0.1028 0.037 Uiso 1 1 calc R . .
C25 C -0.3026(2) 0.4618(2) -0.02197(17) 0.0262(6) Uani 1 1 d . . .
H25 H -0.2430 0.5022 0.0109 0.031 Uiso 1 1 calc R . .
C26 C -0.3485(2) 0.3776(2) -0.00352(16) 0.0242(6) Uani 1 1 d . . .
C27 C -0.2306(3) 0.4047(2) 0.11567(18) 0.0344(8) Uani 1 1 d . . .
H27A H -0.1677 0.4239 0.1004 0.052 Uiso 1 1 calc R . .
H27B H -0.2164 0.3742 0.1595 0.052 Uiso 1 1 calc R . .
H27C H -0.2529 0.4583 0.1251 0.052 Uiso 1 1 calc R . .
C28 C -0.5633(2) 0.2813(2) -0.17501(16) 0.0252(6) Uani 1 1 d . . .
H28 H -0.5793 0.3020 -0.2213 0.030 Uiso 1 1 calc R . .
C29 C -0.7005(3) 0.1529(2) -0.23207(17) 0.0319(7) Uani 1 1 d . . .
H29A H -0.6937 0.1861 -0.2738 0.048 Uiso 1 1 calc R . .
H29B H -0.7687 0.1481 -0.2255 0.048 Uiso 1 1 calc R . .
H29C H -0.6933 0.0917 -0.2398 0.048 Uiso 1 1 calc R . .
O31 O -0.74580(15) 0.04929(14) -0.08782(11) 0.0262(5) Uani 1 1 d . . .
O32 O -0.73036(17) 0.21896(15) -0.06120(12) 0.0300(5) Uani 1 1 d . . .
N31 N -0.1349(2) 0.13466(19) 0.09894(16) 0.0359(7) Uani 1 1 d . . .
C31 C -0.8316(2) 0.0674(2) -0.08269(16) 0.0267(6) Uani 1 1 d . . .
C32 C -0.9245(2) 0.0005(2) -0.08789(18) 0.0328(7) Uani 1 1 d . . .
C33 C -1.0118(3) 0.0270(3) -0.0851(2) 0.0434(9) Uani 1 1 d . . .
H33 H -1.0750 -0.0184 -0.0891 0.052 Uiso 1 1 calc R . .
C34 C -1.0078(3) 0.1174(3) -0.0766(2) 0.0450(9) Uani 1 1 d . . .
H34 H -1.0683 0.1342 -0.0760 0.054 Uiso 1 1 calc R . .
C35 C -0.9149(3) 0.1847(3) -0.06869(18) 0.0370(8) Uani 1 1 d . . .
H35 H -0.9117 0.2473 -0.0619 0.044 Uiso 1 1 calc R . .
C36 C -0.8281(2) 0.1599(2) -0.07082(16) 0.0290(7) Uani 1 1 d . . .
C37 C -0.7224(3) 0.3147(2) -0.0623(2) 0.0379(8) Uani 1 1 d . . .
H37A H -0.7700 0.3246 -0.1069 0.057 Uiso 1 1 calc R . .
H37B H -0.6512 0.3486 -0.0598 0.057 Uiso 1 1 calc R . .
H37C H -0.7406 0.3362 -0.0211 0.057 Uiso 1 1 calc R . .
C38 C -0.0653(3) 0.0969(3) 0.0938(2) 0.0403(9) Uani 1 1 d . . .
H38 H -0.0003 0.1366 0.0938 0.048 Uiso 1 1 calc R . .
C39 C -0.1092(3) 0.2347(2) 0.1028(3) 0.0559(12) Uani 1 1 d . . .
H39A H -0.0422 0.2590 0.0935 0.084 Uiso 1 1 calc R . .
H39B H -0.1053 0.2593 0.1507 0.084 Uiso 1 1 calc R . .
H39C H -0.1630 0.2525 0.0668 0.084 Uiso 1 1 calc R . .
O41 O 0.54941(16) 0.74950(13) 0.48024(11) 0.0237(4) Uani 1 1 d . . .
O42 O 0.72086(16) 0.83972(13) 0.57295(11) 0.0262(5) Uani 1 1 d . . .
N41 N 0.4212(2) 0.72296(16) 0.33693(13) 0.0243(5) Uani 1 1 d . . .
C41 C 0.6008(2) 0.82571(19) 0.46067(16) 0.0226(6) Uani 1 1 d . . .
C42 C 0.5694(2) 0.85498(19) 0.39218(16) 0.0238(6) Uani 1 1 d . . .
C43 C 0.6260(3) 0.9412(2) 0.37832(18) 0.0290(7) Uani 1 1 d . . .
H43 H 0.6043 0.9624 0.3328 0.035 Uiso 1 1 calc R . .
C44 C 0.7112(3) 0.9941(2) 0.42938(19) 0.0314(7) Uani 1 1 d . . .
H44 H 0.7466 1.0523 0.4194 0.038 Uiso 1 1 calc R . .
C45 C 0.7467(2) 0.9636(2) 0.49615(18) 0.0280(7) Uani 1 1 d . . .
H45 H 0.8072 0.9997 0.5310 0.034 Uiso 1 1 calc R . .
C46 C 0.6923(2) 0.87986(19) 0.51074(16) 0.0237(6) Uani 1 1 d . . .
C47 C 0.8049(2) 0.8946(2) 0.63093(17) 0.0315(7) Uani 1 1 d . . .
H47A H 0.8691 0.9082 0.6171 0.047 Uiso 1 1 calc R . .
H47B H 0.8127 0.8612 0.6736 0.047 Uiso 1 1 calc R . .
H47C H 0.7900 0.9517 0.6417 0.047 Uiso 1 1 calc R . .
C48 C 0.4843(2) 0.7997(2) 0.33332(17) 0.0262(6) Uani 1 1 d . . .
H48 H 0.4745 0.8227 0.2878 0.031 Uiso 1 1 calc R . .
C49 C 0.3435(3) 0.6769(2) 0.27058(17) 0.0328(7) Uani 1 1 d . . .
H49A H 0.3554 0.7108 0.2302 0.049 Uiso 1 1 calc R . .
H49B H 0.2742 0.6739 0.2743 0.049 Uiso 1 1 calc R . .
H49C H 0.3486 0.6149 0.2627 0.049 Uiso 1 1 calc R . .
O51 O 0.26670(15) 0.57561(13) 0.40569(11) 0.0246(4) Uani 1 1 d . . .
O52 O 0.30350(17) 0.74779(14) 0.43700(12) 0.0283(5) Uani 1 1 d . . .
N51 N 0.1336(2) 0.39844(18) 0.39642(16) 0.0320(6) Uani 1 1 d . . .
C51 C 0.1895(2) 0.6017(2) 0.41730(16) 0.0246(6) Uani 1 1 d . . .
C52 C 0.0935(2) 0.5419(2) 0.41609(17) 0.0289(7) Uani 1 1 d . . .
C53 C 0.0145(3) 0.5776(2) 0.42672(18) 0.0347(8) Uani 1 1 d . . .
H53 H -0.0506 0.5370 0.4254 0.042 Uiso 1 1 calc R . .
C54 C 0.0301(3) 0.6692(2) 0.43879(18) 0.0352(8) Uani 1 1 d . . .
H54 H -0.0244 0.6919 0.4448 0.042 Uiso 1 1 calc R . .
C55 C 0.1263(3) 0.7300(2) 0.44241(17) 0.0309(7) Uani 1 1 d . . .
H55 H 0.1374 0.7938 0.4513 0.037 Uiso 1 1 calc R . .
C56 C 0.2049(2) 0.6965(2) 0.43296(16) 0.0253(6) Uani 1 1 d . . .
C57 C 0.3240(3) 0.8452(2) 0.44395(19) 0.0336(7) Uani 1 1 d . . .
H57A H 0.2737 0.8631 0.4051 0.050 Uiso 1 1 calc R . .
H57B H 0.3942 0.8736 0.4412 0.050 Uiso 1 1 calc R . .
H57C H 0.3179 0.8654 0.4903 0.050 Uiso 1 1 calc R . .
C58 C 0.0721(2) 0.4431(2) 0.40688(19) 0.0346(8) Uani 1 1 d . . .
H58 H 0.0059 0.4081 0.4088 0.042 Uiso 1 1 calc R . .
C59 C 0.0980(3) 0.2992(2) 0.3921(3) 0.0487(11) Uani 1 1 d . . .
H59A H 0.0289 0.2806 0.3990 0.073 Uiso 1 1 calc R . .
H59B H 0.1462 0.2772 0.4295 0.073 Uiso 1 1 calc R . .
H59C H 0.0948 0.2730 0.3449 0.073 Uiso 1 1 calc R . .
O61 O 0.31610(16) 0.34496(13) 0.34262(11) 0.0256(5) Uani 1 1 d . . .
O62 O 0.20101(17) 0.43280(15) 0.26472(12) 0.0335(5) Uani 1 1 d . . .
N61 N 0.56628(19) 0.78156(16) 0.64998(14) 0.0257(5) Uani 1 1 d . . .
C61 C 0.2847(2) 0.3183(2) 0.27347(16) 0.0259(6) Uani 1 1 d . . .
C62 C 0.3136(2) 0.2494(2) 0.24207(16) 0.0271(7) Uani 1 1 d . . .
C63 C 0.2696(3) 0.2223(2) 0.16786(17) 0.0339(8) Uani 1 1 d . . .
H63 H 0.2870 0.1745 0.1464 0.041 Uiso 1 1 calc R . .
C64 C 0.2013(3) 0.2645(2) 0.12601(17) 0.0374(9) Uani 1 1 d . . .
H64 H 0.1712 0.2446 0.0763 0.045 Uiso 1 1 calc R . .
C65 C 0.1763(3) 0.3357(2) 0.15585(17) 0.0343(8) Uani 1 1 d . . .
H65 H 0.1310 0.3655 0.1265 0.041 Uiso 1 1 calc R . .
C66 C 0.2176(2) 0.3628(2) 0.22832(17) 0.0291(7) Uani 1 1 d . . .
C67 C 0.1188(3) 0.4694(3) 0.2287(2) 0.0506(11) Uani 1 1 d . . .
H67A H 0.1324 0.4947 0.1854 0.076 Uiso 1 1 calc R . .
H67B H 0.1144 0.5176 0.2606 0.076 Uiso 1 1 calc R . .
H67C H 0.0532 0.4208 0.2152 0.076 Uiso 1 1 calc R . .
C68 C 0.6110(2) 0.7949(2) 0.71799(17) 0.0272(6) Uani 1 1 d . . .
H68 H 0.5933 0.8378 0.7448 0.033 Uiso 1 1 calc R . .
C69 C 0.4920(3) 0.8330(2) 0.62048(18) 0.0318(7) Uani 1 1 d . . .
H69A H 0.4794 0.8649 0.6599 0.048 Uiso 1 1 calc R . .
H69B H 0.4267 0.7908 0.5913 0.048 Uiso 1 1 calc R . .
H69C H 0.5203 0.8775 0.5906 0.048 Uiso 1 1 calc R . .
N701 N 0.9764(4) 0.1079(3) 0.6959(3) 0.0867(15) Uani 1 1 d D . .
C701 C 0.9758(3) 0.1768(4) 0.7189(3) 0.0572(12) Uani 1 1 d D . .
C702 C 0.9744(3) 0.2647(3) 0.7474(2) 0.0573(12) Uani 1 1 d D . .
H70A H 0.9894 0.3101 0.7142 0.086 Uiso 1 1 calc R . .
H70B H 1.0270 0.2832 0.7941 0.086 Uiso 1 1 calc R . .
H70C H 0.9059 0.2602 0.7532 0.086 Uiso 1 1 calc R . .
N801 N -1.0132(3) 0.1070(2) -0.53176(18) 0.0476(8) Uani 1 1 d . . .
C801 C -0.9495(3) 0.1285(2) -0.47922(19) 0.0331(7) Uani 1 1 d . . .
C802 C -0.8658(3) 0.1578(3) -0.41260(19) 0.0382(8) Uani 1 1 d . . .
H80A H -0.8253 0.1135 -0.4044 0.057 Uiso 1 1 calc R . .
H80B H -0.8949 0.1618 -0.3726 0.057 Uiso 1 1 calc R . .
H80C H -0.8207 0.2177 -0.4159 0.057 Uiso 1 1 calc R . .
O71 O -0.3508(3) -0.03874(18) -0.14248(15) 0.0540(8) Uani 1 1 d D . .
O72 O -0.4551(2) 0.0563(2) -0.19810(15) 0.0618(9) Uani 1 1 d D . .
O73 O -0.2912(3) 0.1224(2) -0.10862(15) 0.0638(9) Uani 1 1 d D . .
S70 S -0.35362(7) 0.05063(6) -0.16246(4) 0.03028(17) Uani 1 1 d D . .
C70 C -0.2889(3) 0.0651(2) -0.23301(17) 0.0307(7) Uani 1 1 d D . .
F71 F -0.20365(19) 0.0405(2) -0.21540(13) 0.0632(7) Uani 1 1 d D . .
F72 F -0.2691(2) 0.14944(15) -0.25018(13) 0.0568(7) Uani 1 1 d D . .
F73 F -0.34864(18) 0.01335(16) -0.29341(12) 0.0539(6) Uani 1 1 d D . .
O81 O 1.4030(3) 0.3908(3) 0.67876(16) 0.0753(12) Uani 1 1 d D . .
O82 O 1.2428(2) 0.3894(2) 0.59066(13) 0.0493(7) Uani 1 1 d D . .
O83 O 1.3635(3) 0.53097(19) 0.64994(16) 0.0656(10) Uani 1 1 d D . .
S80 S 1.32481(6) 0.43454(6) 0.65258(4) 0.02852(17) Uani 1 1 d D . .
C80 C 1.2623(3) 0.4285(2) 0.72395(17) 0.0304(7) Uani 1 1 d D . .
F81 F 1.19248(18) 0.47457(16) 0.71291(12) 0.0489(6) Uani 1 1 d D . .
F82 F 1.2150(2) 0.34258(14) 0.73059(13) 0.0545(6) Uani 1 1 d D . .
F83 F 1.33056(17) 0.46249(17) 0.78727(11) 0.0495(6) Uani 1 1 d D . .
O91 O 1.0052(4) 0.4841(3) 1.0632(3) 0.0463(13) Uani 0.50 1 d PDU A -1
O92 O 0.9496(6) 0.5771(4) 0.9731(4) 0.095(3) Uani 0.50 1 d PDU A -1
O93 O 0.9288(7) 0.6012(8) 1.0868(7) 0.088(4) Uani 0.50 1 d PDU A -1
S90 S 0.98620(14) 0.56842(11) 1.04677(11) 0.0378(4) Uani 0.50 1 d PDU A -1
C90 C 1.1108(8) 0.6532(9) 1.0738(7) 0.043(3) Uani 0.50 1 d PDU A -1
F91 F 1.1692(5) 0.6434(5) 1.0353(5) 0.098(2) Uani 0.50 1 d PDU A -1
F92 F 1.1007(4) 0.7360(3) 1.0665(5) 0.099(2) Uani 0.50 1 d PDU A -1
F93 F 1.1597(6) 0.6525(6) 1.1402(4) 0.149(4) Uani 0.50 1 d PDU A -1
N901 N 0.9646(9) 0.5952(10) 1.1119(7) 0.055(3) Uani 0.50 1 d PDU B -2
C901 C 1.0402(6) 0.6207(5) 1.0966(5) 0.0420(17) Uani 0.50 1 d PDU B -2
C902 C 1.1383(9) 0.6504(9) 1.0823(7) 0.043(3) Uani 0.50 1 d PDU B -2
H90A H 1.1717 0.7144 1.1014 0.064 Uiso 0.50 1 calc PR B -2
H90B H 1.1278 0.6444 1.0303 0.064 Uiso 0.50 1 calc PR B -2
H90C H 1.1825 0.6128 1.1052 0.064 Uiso 0.50 1 calc PR B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Co1 O1 180.00(10) 2_455 .
O1 Co1 O3 95.57(8) 2_455 2_455
O1 Co1 O3 84.42(8) . 2_455
O1 Co1 O3 84.43(8) 2_455 .
O1 Co1 O3 95.58(8) . .
O3 Co1 O3 180.00(12) 2_455 .
O1 Co1 O2 83.96(8) 2_455 2_455
O1 Co1 O2 96.04(8) . 2_455
O3 Co1 O2 84.00(8) 2_455 2_455
O3 Co1 O2 96.00(8) . 2_455
O1 Co1 O2 96.04(8) 2_455 .
O1 Co1 O2 83.96(8) . .
O3 Co1 O2 96.00(8) 2_455 .
O3 Co1 O2 84.00(8) . .
O2 Co1 O2 180.0 2_455 .
O31 Co2 O11 159.11(9) 2_455 .
O31 Co2 O1 110.36(9) 2_455 .
O11 Co2 O1 81.15(8) . .
O31 Co2 N31 89.57(11) 2_455 .
O11 Co2 N31 105.03(11) . .
O1 Co2 N31 103.39(9) . .
O31 Co2 O3 78.40(8) 2_455 2_455
O11 Co2 O3 88.41(8) . 2_455
O1 Co2 O3 74.89(7) . 2_455
N31 Co2 O3 166.12(11) . 2_455
O31 Co2 O12 95.28(8) 2_455 .
O11 Co2 O12 71.81(8) . .
O1 Co2 O12 152.95(9) . .
N31 Co2 O12 84.69(10) . .
O3 Co2 O12 103.12(8) 2_455 .
O21 Co3 O31 158.91(9) . .
O21 Co3 O3 109.53(8) . .
O31 Co3 O3 81.22(8) . .
O21 Co3 N21 89.52(9) . .
O31 Co3 N21 105.72(9) . .
O3 Co3 N21 104.26(9) . .
O21 Co3 O2 77.85(7) . .
O31 Co3 O2 88.40(8) . .
O3 Co3 O2 73.71(8) . .
N21 Co3 O2 165.39(9) . .
O21 Co3 O32 97.09(8) . .
O31 Co3 O32 71.05(8) . .
O3 Co3 O32 152.25(8) . .
N21 Co3 O32 83.09(9) . .
O2 Co3 O32 105.52(8) . .
O11 Co4 O21 159.32(9) . .
O11 Co4 O2 108.05(8) . .
O21 Co4 O2 81.65(8) . .
O11 Co4 N11 89.93(10) . .
O21 Co4 N11 104.65(9) . .
O2 Co4 N11 108.08(9) . .
O11 Co4 O1 77.60(8) . .
O21 Co4 O1 88.16(8) . .
O2 Co4 O1 73.69(8) . .
N11 Co4 O1 167.19(9) . .
O11 Co4 O22 97.04(8) . .
O21 Co4 O22 71.80(7) . .
O2 Co4 O22 153.44(8) . .
N11 Co4 O22 79.88(8) . .
O1 Co4 O22 104.30(7) . .
Co1 O1 Co2 102.27(9) . .
Co1 O1 Co4 97.05(9) . .
Co2 O1 Co4 95.78(8) . .
Co1 O1 H1 113(2) . .
Co2 O1 H1 123(2) . .
Co4 O1 H1 122(2) . .
Co1 O2 Co4 103.82(9) . .
Co1 O2 Co3 96.92(9) . .
Co4 O2 Co3 95.31(8) . .
Co1 O2 H2 114(2) . .
Co4 O2 H2 122(2) . .
Co3 O2 H2 121(2) . .
Co1 O3 Co3 103.83(9) . .
Co1 O3 Co2 96.95(8) . 2_455
Co3 O3 Co2 95.98(8) . 2_455
Co1 O3 H3 111(2) . .
Co3 O3 H3 126(2) . .
Co2 O3 H3 118(2) 2_455 .
O4 Co5 O4 179.998(1) . 2_666
O4 Co5 O5 82.71(7) . .
O4 Co5 O5 97.29(7) 2_666 .
O4 Co5 O5 97.29(7) . 2_666
O4 Co5 O5 82.71(7) 2_666 2_666
O5 Co5 O5 180.00(10) . 2_666
O4 Co5 O6 97.67(8) . .
O4 Co5 O6 82.33(8) 2_666 .
O5 Co5 O6 81.96(8) . .
O5 Co5 O6 98.04(8) 2_666 .
O4 Co5 O6 82.33(8) . 2_666
O4 Co5 O6 97.67(8) 2_666 2_666
O5 Co5 O6 98.05(8) . 2_666
O5 Co5 O6 81.95(8) 2_666 2_666
O6 Co5 O6 179.998(1) . 2_666
O61 Co6 O6 113.75(8) 2_666 .
O61 Co6 O41 158.70(9) 2_666 .
O6 Co6 O41 80.21(8) . .
O61 Co6 N61 88.35(10) 2_666 .
O6 Co6 N61 102.13(9) . .
O41 Co6 N61 104.91(9) . .
O61 Co6 O4 77.09(8) 2_666 2_666
O6 Co6 O4 82.43(8) . 2_666
O41 Co6 O4 89.56(8) . 2_666
N61 Co6 O4 165.33(9) . 2_666
O51 Co7 O4 116.11(8) . .
O51 Co7 O61 159.40(9) . .
O4 Co7 O61 78.71(8) . .
O51 Co7 N51 87.46(10) . .
O4 Co7 N51 97.79(9) . .
O61 Co7 N51 105.34(10) . .
O51 Co7 O5 78.31(8) . .
O4 Co7 O5 83.21(8) . .
O61 Co7 O5 90.06(8) . .
N51 Co7 O5 164.49(10) . .
O51 Co7 O62 95.21(8) . .
O4 Co7 O62 148.66(8) . .
O61 Co7 O62 70.71(8) . .
N51 Co7 O62 84.10(10) . .
O5 Co7 O62 103.13(8) . .
O41 Co8 O5 114.14(8) . .
O41 Co8 O51 159.63(9) . .
O5 Co8 O51 79.85(8) . .
O41 Co8 N41 87.92(9) . .
O5 Co8 N41 100.79(9) . .
O51 Co8 N41 104.48(9) . .
O41 Co8 O6 77.79(8) . .
O5 Co8 O6 82.45(8) . .
O51 Co8 O6 90.13(8) . .
N41 Co8 O6 165.35(9) . .
O41 Co8 O52 96.69(8) . .
O5 Co8 O52 149.07(8) . .
O51 Co8 O52 69.74(8) . .
N41 Co8 O52 81.97(9) . .
O6 Co8 O52 102.67(8) . .
Co7 O4 Co5 97.85(8) . .
Co7 O4 Co6 99.36(9) . 2_666
Co5 O4 Co6 94.71(8) . 2_666
Co7 O4 H4 118(2) . .
Co5 O4 H4 120(2) . .
Co6 O4 H4 121(2) 2_666 .
Co8 O5 Co5 99.06(9) . .
Co8 O5 Co7 99.02(9) . .
Co5 O5 Co7 94.05(8) . .
Co8 O5 H5 122(2) . .
Co5 O5 H5 116(2) . .
Co7 O5 H5 121(2) . .
Co6 O6 Co5 98.45(9) . .
Co6 O6 Co8 98.29(8) . .
Co5 O6 Co8 94.31(8) . .
Co6 O6 H6 121(2) . .
Co5 O6 H6 112(2) . .
Co8 O6 H6 126(2) . .
C11 O11 Co4 130.0(2) . .
C11 O11 Co2 124.60(19) . .
Co4 O11 Co2 105.45(10) . .
C16 O12 C17 117.3(3) . .
C16 O12 Co2 112.47(17) . .
C17 O12 Co2 126.8(2) . .
C18 N11 C19 116.5(3) . .
C18 N11 Co4 125.8(2) . .
C19 N11 Co4 117.4(2) . .
O11 C11 C12 123.7(3) . .
O11 C11 C16 117.1(3) . .
C12 C11 C16 119.2(3) . .
C11 C12 C13 118.7(3) . .
C11 C12 C18 124.2(3) . .
C13 C12 C18 117.1(3) . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.6(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 119.2(3) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
O12 C16 C15 125.0(3) . .
O12 C16 C11 113.8(3) . .
C15 C16 C11 121.2(3) . .
O12 C17 H17A 109.5 . .
O12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N11 C18 C12 126.1(3) . .
N11 C18 H18 117.0 . .
C12 C18 H18 117.0 . .
N11 C19 H19A 109.5 . .
N11 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N11 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 O21 Co3 130.42(18) . .
C21 O21 Co4 124.39(18) . .
Co3 O21 Co4 105.17(9) . .
C26 O22 C27 117.1(2) . .
C26 O22 Co4 111.97(16) . .
C27 O22 Co4 128.48(18) . .
C28 N21 C29 116.6(3) . .
C28 N21 Co3 126.0(2) . .
C29 N21 Co3 117.42(19) . .
O21 C21 C26 117.9(3) . .
O21 C21 C22 122.8(3) . .
C26 C21 C22 119.3(3) . .
C21 C22 C23 118.2(3) . .
C21 C22 C28 124.1(3) . .
C23 C22 C28 117.6(3) . .
C24 C23 C22 121.3(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 120.5(3) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 119.0(3) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
O22 C26 C25 124.8(3) . .
O22 C26 C21 113.7(2) . .
C25 C26 C21 121.5(3) . .
O22 C27 H27A 109.5 . .
O22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N21 C28 C22 126.3(3) . .
N21 C28 H28 116.8 . .
C22 C28 H28 116.8 . .
N21 C29 H29A 109.5 . .
N21 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N21 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 O31 Co2 129.86(19) . 2_455
C31 O31 Co3 125.72(19) . .
Co2 O31 Co3 104.36(9) 2_455 .
C36 O32 C37 117.1(3) . .
C36 O32 Co3 112.54(18) . .
C37 O32 Co3 128.5(2) . .
C38 N31 C39 118.0(3) . .
C38 N31 Co2 126.1(2) . .
C39 N31 Co2 115.8(2) . .
O31 C31 C32 124.0(3) . .
O31 C31 C36 117.6(3) . .
C32 C31 C36 118.4(3) . .
C33 C32 C31 119.4(3) . .
C33 C32 C38 117.3(3) . 2_455
C31 C32 C38 123.2(3) . 2_455
C34 C33 C32 121.1(3) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 120.1(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 119.6(4) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 O32 125.8(3) . .
C35 C36 C31 121.3(3) . .
O32 C36 C31 112.9(3) . .
O32 C37 H37A 109.5 . .
O32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N31 C38 C32 126.7(3) . 2_455
N31 C38 H38 116.6 . .
C32 C38 H38 116.6 2_455 .
N31 C39 H39A 109.5 . .
N31 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N31 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 O41 Co8 131.23(19) . .
C41 O41 Co6 125.76(18) . .
Co8 O41 Co6 103.00(8) . .
C46 O42 C47 117.2(2) . .
C48 N41 C49 117.6(3) . .
C48 N41 Co8 126.7(2) . .
C49 N41 Co8 115.75(19) . .
O41 C41 C42 123.2(3) . .
O41 C41 C46 118.3(3) . .
C42 C41 C46 118.5(3) . .
C41 C42 C43 118.7(3) . .
C41 C42 C48 123.4(3) . .
C43 C42 C48 117.8(3) . .
C44 C43 C42 121.1(3) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.7(3) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C46 C45 C44 118.9(3) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
O42 C46 C45 125.1(3) . .
O42 C46 C41 113.1(2) . .
C45 C46 C41 121.8(3) . .
O42 C47 H47A 109.5 . .
O42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N41 C48 C42 126.4(3) . .
N41 C48 H48 116.8 . .
C42 C48 H48 116.8 . .
N41 C49 H49A 109.5 . .
N41 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N41 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 O51 Co7 131.30(19) . .
C51 O51 Co8 125.02(19) . .
Co7 O51 Co8 101.84(9) . .
C56 O52 C57 117.4(2) . .
C56 O52 Co8 113.11(17) . .
C57 O52 Co8 129.51(19) . .
C58 N51 C59 117.4(3) . .
C58 N51 Co7 127.5(2) . .
C59 N51 Co7 115.1(2) . .
O51 C51 C52 124.3(3) . .
O51 C51 C56 117.8(3) . .
C52 C51 C56 117.9(3) . .
C51 C52 C53 119.5(3) . .
C51 C52 C58 122.7(3) . .
C53 C52 C58 117.7(3) . .
C54 C53 C52 121.2(3) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C53 C54 C55 120.2(3) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C56 C55 C54 119.5(3) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
O52 C56 C55 125.8(3) . .
O52 C56 C51 112.8(3) . .
C55 C56 C51 121.4(3) . .
O52 C57 H57A 109.5 . .
O52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N51 C58 C52 126.6(3) . .
N51 C58 H58 116.7 . .
C52 C58 H58 116.7 . .
N51 C59 H59A 109.5 . .
N51 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N51 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 O61 Co6 131.0(2) . 2_666
C61 O61 Co7 124.89(19) . .
Co6 O61 Co7 104.03(9) 2_666 .
C66 O62 C67 117.7(3) . .
C66 O62 Co7 113.95(17) . .
C67 O62 Co7 126.3(2) . .
C68 N61 C69 117.5(3) . .
C68 N61 Co6 126.4(2) . .
C69 N61 Co6 116.0(2) . .
O61 C61 C62 124.0(3) . .
O61 C61 C66 117.3(3) . .
C62 C61 C66 118.7(3) . .
C61 C62 C63 119.0(3) . .
C61 C62 C68 123.4(3) . 2_666
C63 C62 C68 117.6(3) . 2_666
C64 C63 C62 120.7(3) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C63 C64 C65 120.7(3) . .
C63 C64 H64 119.6 . .
C65 C64 H64 119.6 . .
C66 C65 C64 119.6(3) . .
C66 C65 H65 120.2 . .
C64 C65 H65 120.2 . .
O62 C66 C65 125.8(3) . .
O62 C66 C61 113.0(3) . .
C65 C66 C61 121.1(3) . .
O62 C67 H67A 109.5 . .
O62 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O62 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N61 C68 C62 126.2(3) . 2_666
N61 C68 H68 116.9 . .
C62 C68 H68 116.9 2_666 .
N61 C69 H69A 109.5 . .
N61 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N61 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N701 C701 C702 179.4(6) . .
C701 C702 H70A 109.5 . .
C701 C702 H70B 109.5 . .
H70A C702 H70B 109.5 . .
C701 C702 H70C 109.5 . .
H70A C702 H70C 109.5 . .
H70B C702 H70C 109.5 . .
N801 C801 C802 178.5(4) . .
C801 C802 H80A 109.5 . .
C801 C802 H80B 109.5 . .
H80A C802 H80B 109.5 . .
C801 C802 H80C 109.5 . .
H80A C802 H80C 109.5 . .
H80B C802 H80C 109.5 . .
O73 S70 O72 116.2(2) . .
O73 S70 O71 114.2(2) . .
O72 S70 O71 113.7(2) . .
O73 S70 C70 103.96(16) . .
O72 S70 C70 103.45(15) . .
O71 S70 C70 103.23(15) . .
F71 C70 F72 109.7(3) . .
F71 C70 F73 106.0(3) . .
F72 C70 F73 105.6(3) . .
F71 C70 S70 112.1(2) . .
F72 C70 S70 111.9(2) . .
F73 C70 S70 111.2(2) . .
O81 S80 O82 116.6(2) . .
O81 S80 O83 114.1(2) . .
O82 S80 O83 113.79(19) . .
O81 S80 C80 103.11(16) . .
O82 S80 C80 104.04(15) . .
O83 S80 C80 103.00(16) . .
F81 C80 F83 106.8(3) . .
F81 C80 F82 107.7(3) . .
F83 C80 F82 106.6(3) . .
F81 C80 S80 112.6(2) . .
F83 C80 S80 111.6(2) . .
F82 C80 S80 111.3(2) . .
O92 S90 O91 115.2(4) . .
O92 S90 O93 111.6(6) . .
O91 S90 O93 116.0(6) . .
O92 S90 C90 102.8(5) . .
O91 S90 C90 106.4(5) . .
O93 S90 C90 103.0(6) . .
F91 C90 F93 108.5(10) . .
F91 C90 F92 105.6(9) . .
F93 C90 F92 106.6(11) . .
F91 C90 S90 112.5(9) . .
F93 C90 S90 112.1(8) . .
F92 C90 S90 111.2(7) . .
N901 C901 C902 175.7(11) . .
C901 C902 H90A 109.5 . .
C901 C902 H90B 109.5 . .
H90A C902 H90B 109.5 . .
C901 C902 H90C 109.5 . .
H90A C902 H90C 109.5 . .
H90B C902 H90C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9172(19) 2_455
Co1 O1 1.9172(19) .
Co1 O3 1.9172(19) 2_455
Co1 O3 1.9173(19) .
Co1 O2 1.919(2) 2_455
Co1 O2 1.919(2) .
Co2 O31 1.971(2) 2_455
Co2 O11 2.019(2) .
Co2 O1 2.040(2) .
Co2 N31 2.050(3) .
Co2 O3 2.1926(19) 2_455
Co2 O12 2.349(2) .
Co3 O21 1.968(2) .
Co3 O31 2.012(2) .
Co3 O3 2.039(2) .
Co3 N21 2.054(2) .
Co3 O2 2.233(2) .
Co3 O32 2.385(2) .
Co4 O11 1.968(2) .
Co4 O21 2.0107(19) .
Co4 O2 2.0390(19) .
Co4 N11 2.064(3) .
Co4 O1 2.233(2) .
Co4 O22 2.3670(19) .
O1 H1 0.832(18) .
O2 H2 0.842(18) .
O3 Co2 2.1925(19) 2_455
O3 H3 0.836(18) .
Co5 O4 2.080(2) .
Co5 O4 2.080(2) 2_666
Co5 O5 2.0927(19) .
Co5 O5 2.0927(19) 2_666
Co5 O6 2.102(2) .
Co5 O6 2.102(2) 2_666
Co6 O61 1.985(2) 2_666
Co6 O6 2.016(2) .
Co6 O41 2.039(2) .
Co6 N61 2.080(3) .
Co6 O4 2.159(2) 2_666
Co7 O51 2.003(2) .
Co7 O4 2.019(2) .
Co7 O61 2.058(2) .
Co7 N51 2.076(3) .
Co7 O5 2.131(2) .
Co7 O62 2.359(2) .
Co8 O41 1.997(2) .
Co8 O5 2.012(2) .
Co8 O51 2.058(2) .
Co8 N41 2.076(2) .
Co8 O6 2.158(2) .
Co8 O52 2.407(2) .
O4 Co6 2.159(2) 2_666
O4 H4 0.839(18) .
O5 H5 0.821(18) .
O6 H6 0.837(18) .
O11 C11 1.330(4) .
O12 C16 1.378(4) .
O12 C17 1.444(4) .
N11 C18 1.284(4) .
N11 C19 1.471(4) .
C11 C12 1.402(5) .
C11 C16 1.410(4) .
C12 C13 1.413(4) .
C12 C18 1.461(5) .
C13 C14 1.371(5) .
C13 H13 0.9500 .
C14 C15 1.395(5) .
C14 H14 0.9500 .
C15 C16 1.380(4) .
C15 H15 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O21 C21 1.335(3) .
O22 C26 1.380(4) .
O22 C27 1.438(4) .
N21 C28 1.285(4) .
N21 C29 1.470(4) .
C21 C26 1.400(4) .
C21 C22 1.407(4) .
C22 C23 1.417(4) .
C22 C28 1.451(4) .
C23 C24 1.366(5) .
C23 H23 0.9500 .
C24 C25 1.401(4) .
C24 H24 0.9500 .
C25 C26 1.382(4) .
C25 H25 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O31 C31 1.328(4) .
O31 Co2 1.971(2) 2_455
O32 C36 1.384(4) .
O32 C37 1.439(4) .
N31 C38 1.279(5) .
N31 C39 1.470(4) .
C31 C32 1.402(4) .
C31 C36 1.414(5) .
C32 C33 1.398(5) .
C32 C38 1.456(5) 2_455
C33 C34 1.372(6) .
C33 H33 0.9500 .
C34 C35 1.395(5) .
C34 H34 0.9500 .
C35 C36 1.374(5) .
C35 H35 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C32 1.456(5) 2_455
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O41 C41 1.321(3) .
O42 C46 1.379(3) .
O42 C47 1.438(4) .
N41 C48 1.284(4) .
N41 C49 1.460(4) .
C41 C42 1.408(4) .
C41 C46 1.412(4) .
C42 C43 1.420(4) .
C42 C48 1.457(4) .
C43 C44 1.366(5) .
C43 H43 0.9500 .
C44 C45 1.397(5) .
C44 H44 0.9500 .
C45 C46 1.384(4) .
C45 H45 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
O51 C51 1.317(4) .
O52 C56 1.374(4) .
O52 C57 1.435(4) .
N51 C58 1.283(4) .
N51 C59 1.459(4) .
C51 C52 1.404(4) .
C51 C56 1.421(4) .
C52 C53 1.413(5) .
C52 C58 1.456(5) .
C53 C54 1.363(5) .
C53 H53 0.9500 .
C54 C55 1.400(5) .
C54 H54 0.9500 .
C55 C56 1.381(4) .
C55 H55 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
O61 C61 1.315(4) .
O61 Co6 1.985(2) 2_666
O62 C66 1.374(4) .
O62 C67 1.429(4) .
N61 C68 1.286(4) .
N61 C69 1.467(4) .
C61 C62 1.406(5) .
C61 C66 1.424(4) .
C62 C63 1.411(4) .
C62 C68 1.460(4) 2_666
C63 C64 1.384(5) .
C63 H63 0.9500 .
C64 C65 1.388(5) .
C64 H64 0.9500 .
C65 C66 1.378(4) .
C65 H65 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C62 1.460(4) 2_666
C68 H68 0.9500 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
N701 C701 1.138(6) .
C701 C702 1.448(7) .
C702 H70A 0.9800 .
C702 H70B 0.9800 .
C702 H70C 0.9800 .
N801 C801 1.132(4) .
C801 C802 1.456(5) .
C802 H80A 0.9800 .
C802 H80B 0.9800 .
C802 H80C 0.9800 .
O71 S70 1.436(3) .
O72 S70 1.426(3) .
O73 S70 1.416(3) .
S70 C70 1.829(3) .
C70 F71 1.303(4) .
C70 F72 1.316(4) .
C70 F73 1.333(4) .
O81 S80 1.414(3) .
O82 S80 1.425(3) .
O83 S80 1.436(3) .
S80 C80 1.826(3) .
C80 F81 1.323(4) .
C80 F83 1.329(4) .
C80 F82 1.332(4) .
O91 S90 1.410(5) .
O92 S90 1.407(6) .
O93 S90 1.429(9) .
S90 C90 1.807(11) .
C90 F91 1.284(12) .
C90 F93 1.288(12) .
C90 F92 1.317(13) .
N901 C901 1.149(12) .
C901 C902 1.433(12) .
C902 H90A 0.9800 .
C902 H90B 0.9800 .
C902 H90C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O73 0.832(18) 2.122(19) 2.942(3) 169(3) .
O2 H2 O71 0.842(18) 2.04(2) 2.855(3) 161(3) 2_455
O3 H3 O72 0.836(18) 2.08(2) 2.870(3) 156(3) .
O4 H4 O82 0.839(18) 2.25(2) 3.063(3) 164(3) 1_455
O5 H5 O81 0.821(18) 2.35(3) 3.043(4) 143(3) 2_766
O6 H6 O83 0.837(18) 2.23(2) 3.005(3) 154(3) 1_455
