#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317651.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_4317651
loop_
_publ_author_name
'Berthold Kersting'
'Gunther Steinfeld'
_publ_contact_author_address
; Institut fuer Anorganische und Analytische Chemie
   Universität Freiburg, Albertstr. 21
   79104 Freiburg
   Germany
;
_publ_contact_author_email       kerstber@sun2.ruf.uni-freiburg.de
_publ_contact_author_fax         '+49/(0)761/203 5987'
_publ_contact_author_name        'Dr Berthold Kersting'
_publ_contact_author_phone       '+49/(0)761/203 6129'
_publ_section_title
;
 Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding
 Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1140
_journal_page_last               1150
_journal_paper_doi               10.1021/ic011004n
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
  Crystals were grown by slow evaporation of a solution
  of the complex in an acetonitrile/ethanol mixed solvent system
;
_chemical_formula_sum            'C49 H77 Cl2 Co2 N6 O11 S2'
_chemical_formula_weight         1179.05
_chemical_melting_point          ?
_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
_cell_angle_alpha                96.27(3)
_cell_angle_beta                 91.86(3)
_cell_angle_gamma                105.69(3)
_cell_formula_units_Z            4
_cell_length_a                   15.457(3)
_cell_length_b                   18.421(4)
_cell_length_c                   20.665(4)
_cell_measurement_temperature    210(2)
_cell_volume                     5619(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'BRUKER SMART'
_diffrn_measurement_method       'Multirun in SMART'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.2683
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51311
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.826
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         26212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_obs          0.0726
_refine_ls_shift/esd_max         -8.830
_refine_ls_shift/esd_mean        0.123
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1056P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2443
_refine_ls_wR_factor_obs         0.1798
_reflns_number_observed          7800
_reflns_number_total             26212
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011004n_5.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5619.1(20)
_cod_database_code               4317651
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1A Co 0.65518(7) 0.82148(6) -0.02061(5) 0.0348(3) Uani 1 d . .
Co2A Co 0.82439(7) 0.87648(6) 0.10745(5) 0.0334(3) Uani 1 d . .
S1A S 0.67142(13) 0.86856(11) 0.09903(10) 0.0390(5) Uani 1 d . .
S2A S 0.81313(13) 0.90661(11) 0.00182(10) 0.0380(5) Uani 1 d . .
O1A O 0.7059(3) 0.7352(3) -0.0069(2) 0.0396(13) Uani 1 d . .
O2A O 0.8003(3) 0.7694(3) 0.0841(2) 0.0369(12) Uani 1 d . .
N1A N 0.5177(4) 0.7441(3) -0.0157(3) 0.041(2) Uani 1 d . .
N2A N 0.5808(4) 0.8957(4) -0.0505(3) 0.044(2) Uani 1 d . .
N3A N 0.6729(4) 0.8048(3) -0.1300(3) 0.039(2) Uani 1 d . .
N4A N 0.9632(4) 0.8832(4) 0.1007(3) 0.037(2) Uani 1 d . .
N5A N 0.8682(4) 0.9880(4) 0.1449(3) 0.045(2) Uani 1 d . .
N6A N 0.8157(4) 0.8585(4) 0.2105(3) 0.042(2) Uani 1 d . .
C1A C 0.6190(5) 0.7856(4) 0.1337(4) 0.040(2) Uani 1 d . .
C2A C 0.5409(5) 0.7328(5) 0.1047(4) 0.045(2) Uani 1 d . .
C3A C 0.5095(6) 0.6663(5) 0.1319(4) 0.052(2) Uani 1 d . .
H3A H 0.4570(6) 0.6315(5) 0.1131(4) 0.062 Uiso 1 calc R .
C4A C 0.5519(7) 0.6481(5) 0.1861(4) 0.059(3) Uani 1 d . .
C5A C 0.6235(6) 0.7050(5) 0.2171(4) 0.055(2) Uani 1 d . .
H5A H 0.6507(6) 0.6971(5) 0.2555(4) 0.066 Uiso 1 calc R .
C6A C 0.6558(5) 0.7739(4) 0.1923(4) 0.040(2) Uani 1 d . .
C7A C 0.4864(5) 0.7529(4) 0.0519(4) 0.042(2) Uani 1 d . .
H7A1 H 0.4856(5) 0.8052(4) 0.0627(4) 0.051 Uiso 1 calc R .
H7A2 H 0.4249(5) 0.7214(4) 0.0516(4) 0.051 Uiso 1 calc R .
C8A C 0.5067(6) 0.6622(4) -0.0345(4) 0.056(2) Uani 1 d . .
H8A1 H 0.5504(6) 0.6463(4) -0.0097(4) 0.084 Uiso 1 calc R .
H8A2 H 0.5153(6) 0.6533(4) -0.0801(4) 0.084 Uiso 1 calc R .
H8A3 H 0.4472(6) 0.6339(4) -0.0258(4) 0.084 Uiso 1 calc R .
C9A C 0.4605(5) 0.7721(5) -0.0589(4) 0.057(2) Uani 1 d . .
H9A1 H 0.3980(5) 0.7511(5) -0.0501(4) 0.068 Uiso 1 calc R .
H9A2 H 0.4680(5) 0.7547(5) -0.1038(4) 0.068 Uiso 1 calc R .
C10A C 0.4830(5) 0.8586(5) -0.0499(4) 0.053(2) Uani 1 d . .
H10A H 0.4514(5) 0.8747(5) -0.0845(4) 0.063 Uiso 1 calc R .
H10B H 0.4617(5) 0.8752(5) -0.0087(4) 0.063 Uiso 1 calc R .
C11A C 0.6031(6) 0.9690(4) -0.0077(4) 0.054(2) Uani 1 d . .
H11A H 0.6655(6) 0.9950(4) -0.0099(4) 0.081 Uiso 1 calc R .
H11B H 0.5914(6) 0.9597(4) 0.0365(4) 0.081 Uiso 1 calc R .
H11C H 0.5666(6) 0.9998(4) -0.0218(4) 0.081 Uiso 1 calc R .
C12A C 0.6063(5) 0.9119(5) -0.1174(4) 0.048(2) Uani 1 d . .
H12A H 0.6642(5) 0.9498(5) -0.1142(4) 0.057 Uiso 1 calc R .
H12B H 0.5624(5) 0.9334(5) -0.1368(4) 0.057 Uiso 1 calc R .
C13A C 0.6119(5) 0.8432(5) -0.1615(4) 0.050(2) Uani 1 d . .
H13A H 0.5523(5) 0.8082(5) -0.1705(4) 0.060 Uiso 1 calc R .
H13B H 0.6347(5) 0.8583(5) -0.2026(4) 0.060 Uiso 1 calc R .
C14A C 0.6555(6) 0.7264(5) -0.1615(4) 0.056(2) Uani 1 d . .
H14A H 0.5946(6) 0.6988(5) -0.1557(4) 0.084 Uiso 1 calc R .
H14B H 0.6961(6) 0.7025(5) -0.1421(4) 0.084 Uiso 1 calc R .
H14C H 0.6645(6) 0.7268(5) -0.2072(4) 0.084 Uiso 1 calc R .
C15A C 0.7670(5) 0.8474(4) -0.1444(4) 0.042(2) Uani 1 d . .
H15A H 0.7755(5) 0.9012(4) -0.1313(4) 0.050 Uiso 1 calc R .
H15B H 0.7725(5) 0.8404(4) -0.1911(4) 0.050 Uiso 1 calc R .
C16A C 0.8413(5) 0.8233(4) -0.1108(4) 0.036(2) Uani 1 d . .
C17A C 0.8705(5) 0.8534(4) -0.0473(4) 0.035(2) Uani 1 d . .
C18A C 0.9533(5) 0.8461(4) -0.0225(4) 0.040(2) Uani 1 d . .
C19A C 0.9963(5) 0.7987(5) -0.0579(4) 0.045(2) Uani 1 d . .
H19A H 1.0491(5) 0.7919(5) -0.0400(4) 0.054 Uiso 1 calc R .
C20A C 0.9625(5) 0.7619(5) -0.1187(4) 0.047(2) Uani 1 d . .
C21A C 0.8857(5) 0.7773(4) -0.1455(4) 0.046(2) Uani 1 d . .
H21A H 0.8641(5) 0.7561(4) -0.1878(4) 0.055 Uiso 1 calc R .
C22A C 0.9984(5) 0.8996(5) 0.0359(4) 0.044(2) Uani 1 d . .
H22A H 0.9948(5) 0.9500(5) 0.0291(4) 0.053 Uiso 1 calc R .
H22B H 1.0617(5) 0.9012(5) 0.0378(4) 0.053 Uiso 1 calc R .
C23A C 0.9911(6) 0.8146(5) 0.1143(5) 0.064(3) Uani 1 d . .
H23A H 0.9639(6) 0.7733(5) 0.0811(5) 0.095 Uiso 1 calc R .
H23B H 0.9719(6) 0.8010(5) 0.1561(5) 0.095 Uiso 1 calc R .
H23C H 1.0555(6) 0.8256(5) 0.1144(5) 0.095 Uiso 1 calc R .
C24A C 1.0119(6) 0.9502(5) 0.1478(4) 0.060(3) Uani 1 d . .
H24A H 1.0746(6) 0.9668(5) 0.1379(4) 0.072 Uiso 1 calc R .
H24B H 1.0095(6) 0.9364(5) 0.1919(4) 0.072 Uiso 1 calc R .
C25A C 0.9679(5) 1.0135(5) 0.1427(4) 0.053(2) Uani 1 d . .
H25A H 0.9923(5) 1.0536(5) 0.1783(4) 0.064 Uiso 1 calc R .
H25B H 0.9828(5) 1.0345(5) 0.1021(4) 0.064 Uiso 1 calc R .
C26A C 0.8302(6) 1.0427(5) 0.1115(4) 0.064(3) Uani 1 d . .
H26A H 0.7656(6) 1.0258(5) 0.1093(4) 0.095 Uiso 1 calc R .
H26B H 0.8505(6) 1.0448(5) 0.0681(4) 0.095 Uiso 1 calc R .
H26C H 0.8504(6) 1.0924(5) 0.1358(4) 0.095 Uiso 1 calc R .
C27A C 0.8429(6) 0.9944(5) 0.2141(4) 0.054(2) Uani 1 d . .
H27A H 0.8763(6) 1.0436(5) 0.2365(4) 0.064 Uiso 1 calc R .
H27B H 0.7792(6) 0.9912(5) 0.2149(4) 0.064 Uiso 1 calc R .
C28A C 0.8622(6) 0.9333(5) 0.2490(4) 0.056(2) Uani 1 d . .
H28A H 0.8404(6) 0.9357(5) 0.2924(4) 0.068 Uiso 1 calc R .
H28B H 0.9266(6) 0.9396(5) 0.2529(4) 0.068 Uiso 1 calc R .
C29A C 0.8550(6) 0.7985(5) 0.2325(4) 0.069(3) Uani 1 d . .
H29A H 0.9192(6) 0.8141(5) 0.2302(4) 0.103 Uiso 1 calc R .
H29B H 0.8303(6) 0.7516(5) 0.2047(4) 0.103 Uiso 1 calc R .
H29C H 0.8407(6) 0.7914(5) 0.2766(4) 0.103 Uiso 1 calc R .
C30A C 0.7210(5) 0.8396(4) 0.2308(4) 0.045(2) Uani 1 d . .
H30A H 0.6990(5) 0.8840(4) 0.2289(4) 0.053 Uiso 1 calc R .
H30B H 0.7219(5) 0.8300(4) 0.2760(4) 0.053 Uiso 1 calc R .
C31A C 0.5202(8) 0.5703(5) 0.2122(5) 0.076(3) Uani 1 d . .
C32A C 0.5096(19) 0.5065(11) 0.1540(9) 0.075(7) Uiso 0.55(3) d P 1
H32A H 0.4705(19) 0.5140(11) 0.1198(9) 0.112 Uiso 0.55(3) calc PR 1
H32B H 0.4842(19) 0.4579(11) 0.1685(9) 0.112 Uiso 0.55(3) calc PR 1
H32C H 0.5675(19) 0.5082(11) 0.1378(9) 0.112 Uiso 0.55(3) calc PR 1
C33A C 0.4296(18) 0.5669(12) 0.2421(13) 0.088(9) Uiso 0.55(3) d P 1
H33A H 0.3869(18) 0.5717(12) 0.2092(13) 0.133 Uiso 0.55(3) calc PR 1
H33B H 0.4377(18) 0.6077(12) 0.2768(13) 0.133 Uiso 0.55(3) calc PR 1
H33C H 0.4076(18) 0.5192(12) 0.2590(13) 0.133 Uiso 0.55(3) calc PR 1
C34A C 0.5796(19) 0.5584(14) 0.2626(14) 0.104(9) Uiso 0.55(3) d P 1
H34A H 0.6382(19) 0.5934(14) 0.2618(14) 0.156 Uiso 0.55(3) calc PR 1
H34B H 0.5844(19) 0.5073(14) 0.2554(14) 0.156 Uiso 0.55(3) calc PR 1
H34C H 0.5560(19) 0.5667(14) 0.3044(14) 0.156 Uiso 0.55(3) calc PR 1
C32C C 0.4603(27) 0.5101(16) 0.1633(14) 0.097(11) Uiso 0.45(3) d P 2
H32D H 0.4737(27) 0.5222(16) 0.1200(14) 0.146 Uiso 0.45(3) calc PR 2
H32E H 0.3985(27) 0.5078(16) 0.1700(14) 0.146 Uiso 0.45(3) calc PR 2
H32F H 0.4704(27) 0.4619(16) 0.1685(14) 0.146 Uiso 0.45(3) calc PR 2
C33C C 0.4796(26) 0.5790(16) 0.2749(17) 0.098(12) Uiso 0.45(3) d P 2
H33D H 0.4398(26) 0.5311(16) 0.2822(17) 0.148 Uiso 0.45(3) calc PR 2
H33E H 0.4462(26) 0.6159(16) 0.2739(17) 0.148 Uiso 0.45(3) calc PR 2
H33F H 0.5262(26) 0.5956(16) 0.3094(17) 0.148 Uiso 0.45(3) calc PR 2
C34C C 0.6118(19) 0.5472(14) 0.2359(15) 0.079(9) Uiso 0.45(3) d P 2
H34D H 0.6533(19) 0.5532(14) 0.2020(15) 0.119 Uiso 0.45(3) calc PR 2
H34E H 0.5954(19) 0.4953(14) 0.2447(15) 0.119 Uiso 0.45(3) calc PR 2
H34F H 0.6397(19) 0.5797(14) 0.2748(15) 0.119 Uiso 0.45(3) calc PR 2
C35A C 1.0052(6) 0.7057(5) -0.1586(5) 0.067(3) Uani 1 d . .
C36A C 0.9314(7) 0.6323(6) -0.1804(5) 0.089(3) Uiso 1 d . .
H36A H 0.8890(7) 0.6420(6) -0.2111(5) 0.133 Uiso 1 calc R .
H36B H 0.9009(7) 0.6140(6) -0.1432(5) 0.133 Uiso 1 calc R .
H36C H 0.9578(7) 0.5947(6) -0.2008(5) 0.133 Uiso 1 calc R .
C37A C 1.0427(7) 0.7404(6) -0.2192(5) 0.087(3) Uiso 1 d . .
H37A H 0.9957(7) 0.7528(6) -0.2434(5) 0.131 Uiso 1 calc R .
H37B H 1.0652(7) 0.7045(6) -0.2460(5) 0.131 Uiso 1 calc R .
H37C H 1.0907(7) 0.7856(6) -0.2062(5) 0.131 Uiso 1 calc R .
C38A C 1.0808(8) 0.6904(7) -0.1193(6) 0.104(4) Uiso 1 d . .
H38A H 1.1273(8) 0.7370(7) -0.1076(6) 0.155 Uiso 1 calc R .
H38B H 1.1048(8) 0.6546(7) -0.1449(6) 0.155 Uiso 1 calc R .
H38C H 1.0583(8) 0.6699(7) -0.0805(6) 0.155 Uiso 1 calc R .
C39A C 0.7553(5) 0.7222(4) 0.0371(4) 0.037(2) Uani 1 d . .
C40A C 0.7658(6) 0.6453(5) 0.0358(5) 0.057(2) Uani 1 d . .
H40A H 0.7916(6) 0.6324(5) 0.0726(5) 0.068 Uiso 1 calc R .
C41A C 0.7403(6) 0.5941(5) -0.0152(5) 0.060(3) Uani 1 d . .
H41A H 0.7129(6) 0.6079(5) -0.0509(5) 0.072 Uiso 1 calc R .
C42A C 0.7514(7) 0.5141(6) -0.0214(6) 0.086(3) Uiso 1 d . .
C43A C 0.7480(9) 0.4813(8) -0.0865(7) 0.127(5) Uiso 1 d . .
H43A H 0.7393(9) 0.5077(8) -0.1209(7) 0.153 Uiso 1 calc R .
C44A C 0.7588(12) 0.4016(11) -0.0993(10) 0.178(7) Uiso 1 d . .
H44A H 0.7569(12) 0.3735(11) -0.1398(10) 0.214 Uiso 1 calc R .
C45A C 0.7705(8) 0.3821(7) -0.0468(7) 0.105(4) Uiso 1 d . .
H45A H 0.7837(8) 0.3358(7) -0.0555(7) 0.126 Uiso 1 calc R .
C46A C 0.7731(9) 0.3949(8) 0.0138(8) 0.134(5) Uiso 1 d . .
H46A H 0.7823(9) 0.3622(8) 0.0430(8) 0.161 Uiso 1 calc R .
C47A C 0.7578(9) 0.4795(8) 0.0336(7) 0.124(5) Uiso 1 d . .
H47A H 0.7539(9) 0.5008(8) 0.0760(7) 0.149 Uiso 1 calc R .
Co1B Co 0.17885(7) 0.83743(6) -0.51928(5) 0.0412(3) Uani 1 d . .
Co2B Co 0.34059(7) 0.87430(6) -0.63612(5) 0.0382(3) Uani 1 d . .
S1B S 0.19867(14) 0.89183(12) -0.62669(10) 0.0435(5) Uani 1 d . .
S2B S 0.34460(14) 0.90026(12) -0.52416(10) 0.0424(5) Uani 1 d . .
O1B O 0.1928(4) 0.7384(3) -0.5649(3) 0.0471(14) Uani 1 d . .
O2B O 0.3020(3) 0.7684(3) -0.6351(2) 0.0406(13) Uani 1 d . .
N1B N 0.1986(4) 0.7972(4) -0.4244(3) 0.048(2) Uani 1 d . .
N2B N 0.1449(4) 0.9280(4) -0.4580(3) 0.051(2) Uani 1 d . .
N3B N 0.0284(4) 0.7975(4) -0.5356(3) 0.050(2) Uani 1 d . .
N4B N 0.3198(4) 0.8555(4) -0.7423(3) 0.044(2) Uani 1 d . .
N5B N 0.3963(4) 0.9831(4) -0.6502(3) 0.048(2) Uani 1 d . .
N6B N 0.4785(4) 0.8654(4) -0.6300(3) 0.045(2) Uani 1 d . .
C1B C 0.3937(5) 0.8359(4) -0.4894(4) 0.039(2) Uani 1 d . .
C2B C 0.3627(5) 0.8027(5) -0.4342(4) 0.048(2) Uani 1 d . .
C3B C 0.4047(6) 0.7535(5) -0.4093(4) 0.056(2) Uani 1 d . .
H3B H 0.3833(6) 0.7316(5) -0.3723(4) 0.068 Uiso 1 calc R .
C4B C 0.4781(6) 0.7354(5) -0.4377(4) 0.061(3) Uani 1 d . .
C5B C 0.5118(6) 0.7726(5) -0.4902(4) 0.056(2) Uani 1 d . .
H5B H 0.5622(6) 0.7631(5) -0.5090(4) 0.067 Uiso 1 calc R .
C6B C 0.4723(5) 0.8236(4) -0.5152(4) 0.040(2) Uani 1 d . .
C7B C 0.2927(5) 0.8291(5) -0.3962(4) 0.047(2) Uani 1 d . .
H7B1 H 0.2958(5) 0.8156(5) -0.3523(4) 0.057 Uiso 1 calc R .
H7B2 H 0.3076(5) 0.8841(5) -0.3930(4) 0.057 Uiso 1 calc R .
C8B C 0.1739(6) 0.7134(5) -0.4233(4) 0.064(3) Uani 1 d . .
H8B1 H 0.1120(6) 0.6918(5) -0.4385(4) 0.096 Uiso 1 calc R .
H8B2 H 0.1825(6) 0.7026(5) -0.3795(4) 0.096 Uiso 1 calc R .
H8B3 H 0.2114(6) 0.6918(5) -0.4512(4) 0.096 Uiso 1 calc R .
C9B C 0.1399(6) 0.8289(6) -0.3804(4) 0.064(3) Uani 1 d . .
H9B1 H 0.1554(6) 0.8239(6) -0.3356(4) 0.076 Uiso 1 calc R .
H9B2 H 0.0775(6) 0.8004(6) -0.3910(4) 0.076 Uiso 1 calc R .
C10B C 0.1512(6) 0.9128(5) -0.3875(4) 0.060(3) Uani 1 d . .
H10C H 0.2093(6) 0.9426(5) -0.3673(4) 0.072 Uiso 1 calc R .
H10D H 0.1051(6) 0.9295(5) -0.3643(4) 0.072 Uiso 1 calc R .
C11B C 0.2025(7) 1.0059(5) -0.4628(5) 0.077(3) Uani 1 d . .
H11D H 0.2640(7) 1.0089(5) -0.4507(5) 0.116 Uiso 1 calc R .
H11E H 0.1828(7) 1.0419(5) -0.4340(5) 0.116 Uiso 1 calc R .
H11F H 0.1979(7) 1.0172(5) -0.5069(5) 0.116 Uiso 1 calc R .
C12B C 0.0522(6) 0.9259(6) -0.4782(4) 0.067(3) Uani 1 d . .
H12C H 0.0522(6) 0.9479(6) -0.5188(4) 0.080 Uiso 1 calc R .
H12D H 0.0296(6) 0.9567(6) -0.4454(4) 0.080 Uiso 1 calc R .
C13B C -0.0101(6) 0.8455(6) -0.4875(4) 0.061(3) Uani 1 d . .
H13C H -0.0156(6) 0.8248(6) -0.4462(4) 0.073 Uiso 1 calc R .
H13D H -0.0696(6) 0.8459(6) -0.5037(4) 0.073 Uiso 1 calc R .
C14B C -0.0130(6) 0.7170(5) -0.5286(4) 0.065(3) Uani 1 d . .
H14D H 0.0152(6) 0.6858(5) -0.5560(4) 0.097 Uiso 1 calc R .
H14E H -0.0761(6) 0.7039(5) -0.5413(4) 0.097 Uiso 1 calc R .
H14F H -0.0050(6) 0.7088(5) -0.4840(4) 0.097 Uiso 1 calc R .
C15B C 0.0008(5) 0.8112(5) -0.6019(4) 0.047(2) Uani 1 d . .
H15C H -0.0643(5) 0.7922(5) -0.6082(4) 0.057 Uiso 1 calc R .
H15D H 0.0165(5) 0.8656(5) -0.6035(4) 0.057 Uiso 1 calc R .
C16B C 0.0414(6) 0.7757(5) -0.6575(4) 0.048(2) Uani 1 d . .
C17B C 0.1261(5) 0.8145(4) -0.6767(4) 0.041(2) Uani 1 d . .
C18B C 0.1519(5) 0.7932(4) -0.7373(4) 0.041(2) Uani 1 d . .
C19B C 0.1008(6) 0.7262(5) -0.7750(4) 0.045(2) Uani 1 d . .
H19B H 0.1193(6) 0.7118(5) -0.8156(4) 0.054 Uiso 1 calc R .
C20B C 0.0227(5) 0.6809(5) -0.7522(4) 0.047(2) Uani 1 d . .
C21B C -0.0067(5) 0.7098(5) -0.6946(4) 0.047(2) Uani 1 d . .
H21B H -0.0614(5) 0.6831(5) -0.6805(4) 0.056 Uiso 1 calc R .
C22B C 0.2256(5) 0.8504(5) -0.7654(4) 0.050(2) Uani 1 d . .
H22C H 0.2200(5) 0.8384(5) -0.8125(4) 0.060 Uiso 1 calc R .
H22D H 0.2157(5) 0.9002(5) -0.7554(4) 0.060 Uiso 1 calc R .
C23B C 0.3412(6) 0.7875(5) -0.7765(4) 0.067(3) Uani 1 d . .
H23D H 0.3071(6) 0.7426(5) -0.7596(4) 0.100 Uiso 1 calc R .
H23E H 0.4043(6) 0.7924(5) -0.7696(4) 0.100 Uiso 1 calc R .
H23F H 0.3259(6) 0.7836(5) -0.8224(4) 0.100 Uiso 1 calc R .
C24B C 0.3760(6) 0.9254(5) -0.7657(4) 0.058(3) Uani 1 d . .
H24C H 0.4377(6) 0.9229(5) -0.7680(4) 0.070 Uiso 1 calc R .
H24D H 0.3535(6) 0.9300(5) -0.8090(4) 0.070 Uiso 1 calc R .
C25B C 0.3724(6) 0.9931(5) -0.7191(4) 0.058(3) Uani 1 d . .
H25C H 0.3123(6) 0.9998(5) -0.7220(4) 0.070 Uiso 1 calc R .
H25D H 0.4142(6) 1.0385(5) -0.7312(4) 0.070 Uiso 1 calc R .
C26B C 0.3689(6) 1.0438(4) -0.6078(4) 0.062(3) Uani 1 d . .
H26D H 0.3066(6) 1.0397(4) -0.6178(4) 0.093 Uiso 1 calc R .
H26E H 0.4051(6) 1.0929(4) -0.6157(4) 0.093 Uiso 1 calc R .
H26F H 0.3777(6) 1.0375(4) -0.5628(4) 0.093 Uiso 1 calc R .
C27B C 0.4962(5) 0.9992(5) -0.6385(4) 0.052(2) Uani 1 d . .
H27C H 0.5124(5) 1.0151(5) -0.5924(4) 0.062 Uiso 1 calc R .
H27D H 0.5256(5) 1.0409(5) -0.6620(4) 0.062 Uiso 1 calc R .
C28B C 0.5307(6) 0.9311(5) -0.6597(4) 0.063(3) Uani 1 d . .
H28C H 0.5243(6) 0.9199(5) -0.7069(4) 0.075 Uiso 1 calc R .
H28D H 0.5940(6) 0.9422(5) -0.6460(4) 0.075 Uiso 1 calc R .
C29B C 0.4948(6) 0.7938(5) -0.6596(4) 0.065(3) Uani 1 d . .
H29D H 0.4483(6) 0.7513(5) -0.6489(4) 0.098 Uiso 1 calc R .
H29E H 0.5523(6) 0.7905(5) -0.6431(4) 0.098 Uiso 1 calc R .
H29F H 0.4945(6) 0.7930(5) -0.7062(4) 0.098 Uiso 1 calc R .
C30B C 0.5188(5) 0.8755(5) -0.5610(4) 0.048(2) Uani 1 d . .
H30C H 0.5797(5) 0.8710(5) -0.5632(4) 0.058 Uiso 1 calc R .
H30D H 0.5232(5) 0.9271(5) -0.5422(4) 0.058 Uiso 1 calc R .
C31B C 0.5243(9) 0.6824(7) -0.4097(6) 0.107(5) Uani 1 d . .
C32B C 0.5435(9) 0.6271(8) -0.4586(7) 0.131(5) Uiso 1 d . .
H32G H 0.5876(9) 0.6527(8) -0.4862(7) 0.197 Uiso 1 calc R .
H32H H 0.4893(9) 0.6005(8) -0.4845(7) 0.197 Uiso 1 calc R .
H32I H 0.5663(9) 0.5915(8) -0.4375(7) 0.197 Uiso 1 calc R .
C33B C 0.6271(12) 0.7318(10) -0.3829(9) 0.193(8) Uiso 1 d . .
H33G H 0.6547(12) 0.7620(10) -0.4157(9) 0.290 Uiso 1 calc R .
H33H H 0.6619(12) 0.6978(10) -0.3735(9) 0.290 Uiso 1 calc R .
H33I H 0.6246(12) 0.7645(10) -0.3439(9) 0.290 Uiso 1 calc R .
C34B C 0.4886(12) 0.6512(10) -0.3528(8) 0.183(7) Uiso 1 d . .
H34G H 0.4648(12) 0.6871(10) -0.3273(8) 0.275 Uiso 1 calc R .
H34H H 0.5356(12) 0.6402(10) -0.3274(8) 0.275 Uiso 1 calc R .
H34I H 0.4415(12) 0.6052(10) -0.3655(8) 0.275 Uiso 1 calc R .
C35B C -0.0282(6) 0.6038(5) -0.7886(4) 0.058(2) Uani 1 d . .
C36B C -0.1295(7) 0.5939(6) -0.7913(5) 0.090(4) Uiso 1 d . .
H36D H -0.1421(7) 0.6369(6) -0.8078(5) 0.135 Uiso 1 calc R .
H36E H -0.1505(7) 0.5900(6) -0.7483(5) 0.135 Uiso 1 calc R .
H36F H -0.1595(7) 0.5485(6) -0.8196(5) 0.135 Uiso 1 calc R .
C37B C -0.0154(9) 0.5423(7) -0.7484(6) 0.117(5) Uiso 1 d . .
H37D H -0.0347(9) 0.5513(7) -0.7053(6) 0.176 Uiso 1 calc R .
H37E H 0.0471(9) 0.5433(7) -0.7457(6) 0.176 Uiso 1 calc R .
H37F H -0.0505(9) 0.4934(7) -0.7690(6) 0.176 Uiso 1 calc R .
C38B C -0.0045(9) 0.5914(8) -0.8570(7) 0.136(5) Uiso 1 d . .
H38D H -0.0147(9) 0.6309(8) -0.8803(7) 0.204 Uiso 1 calc R .
H38E H -0.0412(9) 0.5430(8) -0.8773(7) 0.204 Uiso 1 calc R .
H38F H 0.0579(9) 0.5921(8) -0.8577(7) 0.204 Uiso 1 calc R .
C39B C 0.2445(5) 0.7223(5) -0.6056(4) 0.041(2) Uani 1 d . .
C40B C 0.2412(6) 0.6418(5) -0.6243(4) 0.054(2) Uani 1 d . .
H40B H 0.2856(6) 0.6314(5) -0.6500(4) 0.065 Uiso 1 calc R .
C41B C 0.1797(6) 0.5839(5) -0.6069(4) 0.060(3) Uani 1 d . .
H41B H 0.1352(6) 0.5950(5) -0.5816(4) 0.072 Uiso 1 calc R .
C42B C 0.1747(7) 0.5027(5) -0.6238(5) 0.066(3) Uani 1 d . .
C43B C 0.2446(8) 0.4789(6) -0.6473(8) 0.119(5) Uani 1 d . .
H43B H 0.2970(8) 0.5143(6) -0.6562(8) 0.143 Uiso 1 calc R .
C44B C 0.2383(10) 0.4029(8) -0.6581(10) 0.165(8) Uani 1 d . .
H44B H 0.2884(10) 0.3884(8) -0.6720(10) 0.198 Uiso 1 calc R .
C45B C 0.1662(12) 0.3500(8) -0.6499(8) 0.121(5) Uani 1 d . .
H45B H 0.1651(12) 0.2991(8) -0.6568(8) 0.145 Uiso 1 calc R .
C46B C 0.0908(11) 0.3716(7) -0.6305(6) 0.109(5) Uani 1 d . .
H46B H 0.0368(11) 0.3348(7) -0.6277(6) 0.130 Uiso 1 calc R .
C47B C 0.0958(9) 0.4477(7) -0.6156(5) 0.101(4) Uani 1 d . .
H47B H 0.0464(9) 0.4620(7) -0.5999(5) 0.121 Uiso 1 calc R .
Cl1 Cl 0.24713(14) 0.84934(13) 0.04523(10) 0.0494(5) Uani 1 d . .
O1 O 0.1813(4) 0.7827(4) 0.0602(3) 0.074(2) Uiso 1 d . .
O2 O 0.3332(4) 0.8506(4) 0.0721(3) 0.072(2) Uiso 1 d . .
O3 O 0.2231(4) 0.9150(3) 0.0758(3) 0.069(2) Uiso 1 d . .
O4 O 0.2500(5) 0.8499(4) -0.0228(3) 0.083(2) Uiso 1 d . .
Cl2 Cl 0.8879(2) 0.9291(2) -0.32333(13) 0.0781(8) Uani 1 d . .
O5 O 0.8402(7) 0.9530(5) -0.2749(5) 0.136(3) Uiso 1 d . .
O6 O 0.8436(7) 0.9106(6) -0.3850(5) 0.143(3) Uiso 1 d . .
O7 O 0.9569(8) 0.9992(6) -0.3332(5) 0.162(4) Uiso 1 d . .
O8 O 0.9403(7) 0.8826(6) -0.3061(5) 0.140(3) Uiso 1 d . .
Cl3 Cl 0.7287(2) 0.7411(2) 0.40593(12) 0.0715(8) Uani 1 d . .
O9 O 0.7723(5) 0.6998(4) 0.3583(4) 0.101(2) Uiso 1 d . .
O10 O 0.6357(5) 0.7014(4) 0.3976(4) 0.100(2) Uiso 1 d . .
O11 O 0.7619(5) 0.7346(5) 0.4680(4) 0.111(3) Uiso 1 d . .
O12 O 0.7439(6) 0.8107(6) 0.3956(4) 0.124(3) Uiso 1 d . .
Cl4 Cl 0.6329(2) 0.0819(2) 0.21791(12) 0.0668(7) Uani 1 d . .
O13 O 0.5719(4) 0.1213(4) 0.2472(3) 0.075(2) Uiso 1 d . .
O14 O 0.6641(5) 0.0413(4) 0.2653(4) 0.092(2) Uiso 1 d . .
O15 O 0.7072(7) 0.1374(6) 0.2008(5) 0.147(4) Uiso 1 d . .
O16 O 0.5896(7) 0.0307(6) 0.1687(5) 0.141(3) Uiso 1 d . .
C1 C 0.3066(15) 0.6905(13) -0.2127(11) 0.186(8) Uiso 1 d . .
C2 C 0.3938(8) 0.7243(6) -0.2225(5) 0.083(3) Uiso 1 d . .
O17A O 0.2584(22) 0.6339(16) -0.2608(19) 0.182(18) Uiso 0.45(4) d P .
O17B O 0.2991(17) 0.6170(15) -0.2117(15) 0.187(15) Uiso 0.55(4) d P .
C3 C 0.7944(31) 0.5120(27) 0.4129(21) 0.499(23) Uiso 1 d . .
C4 C 0.8328(20) 0.4920(16) 0.4333(15) 0.319(14) Uiso 1 d . .
O18 O 0.7728(23) 0.5727(21) 0.3960(17) 0.528(23) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1A Co1A N2A 167.3(2) . . ?
O1A Co1A N1A 88.7(2) . . ?
N2A Co1A N1A 82.5(2) . . ?
O1A Co1A N3A 91.0(2) . . ?
N2A Co1A N3A 81.7(2) . . ?
N1A Co1A N3A 100.8(2) . . ?
O1A Co1A S1A 92.5(2) . . ?
N2A Co1A S1A 97.2(2) . . ?
N1A Co1A S1A 93.9(2) . . ?
N3A Co1A S1A 165.0(2) . . ?
O1A Co1A S2A 86.9(2) . . ?
N2A Co1A S2A 103.6(2) . . ?
N1A Co1A S2A 166.6(2) . . ?
N3A Co1A S2A 92.0(2) . . ?
S1A Co1A S2A 73.70(8) . . ?
O2A Co2A N5A 169.0(2) . . ?
O2A Co2A N4A 87.3(2) . . ?
N5A Co2A N4A 85.3(3) . . ?
O2A Co2A N6A 89.5(2) . . ?
N5A Co2A N6A 83.3(3) . . ?
N4A Co2A N6A 97.6(2) . . ?
O2A Co2A S2A 96.3(2) . . ?
N5A Co2A S2A 92.1(2) . . ?
N4A Co2A S2A 91.5(2) . . ?
N6A Co2A S2A 169.5(2) . . ?
O2A Co2A S1A 91.4(2) . . ?
N5A Co2A S1A 97.0(2) . . ?
N4A Co2A S1A 172.0(2) . . ?
N6A Co2A S1A 90.3(2) . . ?
S2A Co2A S1A 80.80(8) . . ?
C1A S1A Co2A 104.7(3) . . ?
C1A S1A Co1A 102.2(3) . . ?
Co2A S1A Co1A 93.32(8) . . ?
C17A S2A Co2A 107.4(3) . . ?
C17A S2A Co1A 99.4(3) . . ?
Co2A S2A Co1A 93.31(8) . . ?
C39A O1A Co1A 134.5(5) . . ?
C39A O2A Co2A 134.5(5) . . ?
C9A N1A C8A 110.6(6) . . ?
C9A N1A C7A 107.6(6) . . ?
C8A N1A C7A 107.2(6) . . ?
C9A N1A Co1A 104.3(5) . . ?
C8A N1A Co1A 116.5(5) . . ?
C7A N1A Co1A 110.3(4) . . ?
C10A N2A C12A 111.1(6) . . ?
C10A N2A C11A 108.7(6) . . ?
C12A N2A C11A 107.9(6) . . ?
C10A N2A Co1A 109.7(5) . . ?
C12A N2A Co1A 107.2(4) . . ?
C11A N2A Co1A 112.2(5) . . ?
C14A N3A C15A 107.6(6) . . ?
C14A N3A C13A 109.7(6) . . ?
C15A N3A C13A 105.4(6) . . ?
C14A N3A Co1A 117.2(5) . . ?
C15A N3A Co1A 110.1(4) . . ?
C13A N3A Co1A 106.2(4) . . ?
C24A N4A C23A 110.3(6) . . ?
C24A N4A C22A 105.6(6) . . ?
C23A N4A C22A 104.4(6) . . ?
C24A N4A Co2A 105.2(5) . . ?
C23A N4A Co2A 116.4(5) . . ?
C22A N4A Co2A 114.5(4) . . ?
C25A N5A C27A 109.8(6) . . ?
C25A N5A C26A 107.4(7) . . ?
C27A N5A C26A 106.5(6) . . ?
C25A N5A Co2A 108.6(5) . . ?
C27A N5A Co2A 107.8(5) . . ?
C26A N5A Co2A 116.7(5) . . ?
C30A N6A C29A 105.9(6) . . ?
C30A N6A C28A 105.3(6) . . ?
C29A N6A C28A 109.1(7) . . ?
C30A N6A Co2A 112.6(5) . . ?
C29A N6A Co2A 117.1(5) . . ?
C28A N6A Co2A 106.2(5) . . ?
C6A C1A C2A 119.4(7) . . ?
C6A C1A S1A 118.4(6) . . ?
C2A C1A S1A 122.2(6) . . ?
C3A C2A C1A 118.1(8) . . ?
C3A C2A C7A 120.9(8) . . ?
C1A C2A C7A 120.5(7) . . ?
C2A C3A C4A 123.8(8) . . ?
C5A C4A C3A 116.0(8) . . ?
C5A C4A C31A 121.0(9) . . ?
C3A C4A C31A 122.9(8) . . ?
C4A C5A C6A 121.7(8) . . ?
C1A C6A C5A 120.1(8) . . ?
C1A C6A C30A 117.7(7) . . ?
C5A C6A C30A 121.7(8) . . ?
C2A C7A N1A 116.2(6) . . ?
N1A C9A C10A 112.2(7) . . ?
N2A C10A C9A 112.7(6) . . ?
N2A C12A C13A 113.7(7) . . ?
N3A C13A C12A 110.0(6) . . ?
N3A C15A C16A 114.6(6) . . ?
C17A C16A C21A 120.0(7) . . ?
C17A C16A C15A 119.5(7) . . ?
C21A C16A C15A 120.2(7) . . ?
C16A C17A C18A 118.5(6) . . ?
C16A C17A S2A 122.7(6) . . ?
C18A C17A S2A 118.6(6) . . ?
C17A C18A C19A 119.8(7) . . ?
C17A C18A C22A 117.3(7) . . ?
C19A C18A C22A 122.2(7) . . ?
C20A C19A C18A 121.5(7) . . ?
C19A C20A C21A 117.4(7) . . ?
C19A C20A C35A 123.5(7) . . ?
C21A C20A C35A 119.1(7) . . ?
C16A C21A C20A 121.9(7) . . ?
C18A C22A N4A 117.5(6) . . ?
N4A C24A C25A 108.8(7) . . ?
N5A C25A C24A 113.0(7) . . ?
C28A C27A N5A 111.3(7) . . ?
C27A C28A N6A 108.1(7) . . ?
N6A C30A C6A 116.6(6) . . ?
C34A C31A C33A 106.9(15) . . ?
C34A C31A C4A 114.6(12) . . ?
C33A C31A C4A 106.9(11) . . ?
C4A C31A C33C 110.0(13) . . ?
C4A C31A C32C 112.8(13) . . ?
C33C C31A C32C 113.0(18) . . ?
C34A C31A C32A 108.7(15) . . ?
C33A C31A C32A 111.3(13) . . ?
C4A C31A C32A 108.5(10) . . ?
C4A C31A C34C 107.2(12) . . ?
C33C C31A C34C 100.7(16) . . ?
C32C C31A C34C 112.3(17) . . ?
C38A C35A C36A 111.0(9) . . ?
C38A C35A C37A 108.8(9) . . ?
C36A C35A C37A 108.5(8) . . ?
C38A C35A C20A 111.4(8) . . ?
C36A C35A C20A 108.4(8) . . ?
C37A C35A C20A 108.7(8) . . ?
O1A C39A O2A 127.2(7) . . ?
O1A C39A C40A 118.5(7) . . ?
O2A C39A C40A 114.2(7) . . ?
C41A C40A C39A 122.4(8) . . ?
C40A C41A C42A 125.8(9) . . ?
C47A C42A C43A 126.6(13) . . ?
C47A C42A C41A 120.1(11) . . ?
C43A C42A C41A 113.2(11) . . ?
C42A C43A C44A 118.4(14) . . ?
C45A C44A C43A 106.5(17) . . ?
C44A C45A C46A 149.2(19) . . ?
C45A C46A C47A 108.5(14) . . ?
C42A C47A C46A 110.5(12) . . ?
O1B Co1B N2B 167.9(2) . . ?
O1B Co1B N1B 89.1(2) . . ?
N2B Co1B N1B 82.7(3) . . ?
O1B Co1B N3B 92.0(2) . . ?
N2B Co1B N3B 81.0(3) . . ?
N1B Co1B N3B 101.0(2) . . ?
O1B Co1B S2B 91.0(2) . . ?
N2B Co1B S2B 98.2(2) . . ?
N1B Co1B S2B 92.8(2) . . ?
N3B Co1B S2B 165.9(2) . . ?
O1B Co1B S1B 88.8(2) . . ?
N2B Co1B S1B 101.4(2) . . ?
N1B Co1B S1B 165.7(2) . . ?
N3B Co1B S1B 93.2(2) . . ?
S2B Co1B S1B 73.06(8) . . ?
O2B Co2B N5B 169.4(3) . . ?
O2B Co2B N6B 87.5(2) . . ?
N5B Co2B N6B 85.6(3) . . ?
O2B Co2B N4B 88.8(2) . . ?
N5B Co2B N4B 84.1(2) . . ?
N6B Co2B N4B 97.2(2) . . ?
O2B Co2B S2B 93.7(2) . . ?
N5B Co2B S2B 94.5(2) . . ?
N6B Co2B S2B 90.6(2) . . ?
N4B Co2B S2B 171.9(2) . . ?
O2B Co2B S1B 95.0(2) . . ?
N5B Co2B S1B 93.0(2) . . ?
N6B Co2B S1B 171.5(2) . . ?
N4B Co2B S1B 90.9(2) . . ?
S2B Co2B S1B 81.15(8) . . ?
C17B S1B Co2B 105.0(3) . . ?
C17B S1B Co1B 98.3(3) . . ?
Co2B S1B Co1B 93.10(8) . . ?
C1B S2B Co2B 108.1(3) . . ?
C1B S2B Co1B 101.9(3) . . ?
Co2B S2B Co1B 93.47(8) . . ?
C39B O1B Co1B 133.8(5) . . ?
C39B O2B Co2B 136.4(5) . . ?
C7B N1B C9B 107.1(6) . . ?
C7B N1B C8B 107.8(6) . . ?
C9B N1B C8B 108.1(7) . . ?
C7B N1B Co1B 111.8(5) . . ?
C9B N1B Co1B 104.8(5) . . ?
C8B N1B Co1B 116.7(5) . . ?
C12B N2B C11B 107.3(7) . . ?
C12B N2B C10B 110.5(7) . . ?
C11B N2B C10B 108.2(7) . . ?
C12B N2B Co1B 107.1(5) . . ?
C11B N2B Co1B 115.4(5) . . ?
C10B N2B Co1B 108.4(5) . . ?
C14B N3B C13B 108.6(7) . . ?
C14B N3B C15B 108.0(6) . . ?
C13B N3B C15B 106.8(6) . . ?
C14B N3B Co1B 115.7(5) . . ?
C13B N3B Co1B 107.6(5) . . ?
C15B N3B Co1B 109.8(5) . . ?
C23B N4B C24B 109.8(7) . . ?
C23B N4B C22B 106.0(6) . . ?
C24B N4B C22B 105.0(6) . . ?
C23B N4B Co2B 117.2(5) . . ?
C24B N4B Co2B 105.7(5) . . ?
C22B N4B Co2B 112.6(5) . . ?
C27B N5B C25B 110.5(7) . . ?
C27B N5B C26B 106.5(6) . . ?
C25B N5B C26B 105.6(7) . . ?
C27B N5B Co2B 107.6(5) . . ?
C25B N5B Co2B 108.9(5) . . ?
C26B N5B Co2B 117.7(5) . . ?
C28B N6B C29B 111.5(7) . . ?
C28B N6B C30B 105.5(6) . . ?
C29B N6B C30B 103.8(6) . . ?
C28B N6B Co2B 104.3(5) . . ?
C29B N6B Co2B 117.6(5) . . ?
C30B N6B Co2B 113.6(5) . . ?
C2B C1B C6B 118.8(7) . . ?
C2B C1B S2B 122.7(6) . . ?
C6B C1B S2B 118.2(6) . . ?
C1B C2B C3B 119.8(7) . . ?
C1B C2B C7B 119.9(8) . . ?
C3B C2B C7B 119.8(8) . . ?
C4B C3B C2B 122.1(8) . . ?
C3B C4B C5B 117.5(8) . . ?
C3B C4B C31B 121.8(8) . . ?
C5B C4B C31B 120.5(8) . . ?
C4B C5B C6B 121.5(8) . . ?
C5B C6B C1B 120.0(7) . . ?
C5B C6B C30B 121.4(7) . . ?
C1B C6B C30B 117.8(7) . . ?
N1B C7B C2B 115.0(7) . . ?
N1B C9B C10B 110.8(7) . . ?
C9B C10B N2B 113.1(7) . . ?
N2B C12B C13B 112.1(7) . . ?
N3B C13B C12B 108.7(7) . . ?
C16B C15B N3B 115.7(7) . . ?
C21B C16B C17B 118.9(8) . . ?
C21B C16B C15B 121.2(8) . . ?
C17B C16B C15B 119.6(8) . . ?
C18B C17B C16B 119.2(8) . . ?
C18B C17B S1B 118.9(6) . . ?
C16B C17B S1B 121.9(6) . . ?
C17B C18B C19B 120.1(8) . . ?
C17B C18B C22B 117.2(7) . . ?
C19B C18B C22B 121.8(7) . . ?
C18B C19B C20B 120.9(7) . . ?
C19B C20B C21B 116.7(7) . . ?
C19B C20B C35B 121.9(8) . . ?
C21B C20B C35B 121.4(8) . . ?
C16B C21B C20B 123.1(8) . . ?
N4B C22B C18B 116.3(7) . . ?
C25B C24B N4B 108.9(7) . . ?
C24B C25B N5B 111.0(7) . . ?
N5B C27B C28B 113.1(7) . . ?
N6B C28B C27B 108.9(7) . . ?
C6B C30B N6B 118.4(7) . . ?
C34B C31B C32B 113.8(12) . . ?
C34B C31B C4B 116.5(11) . . ?
C32B C31B C4B 113.4(11) . . ?
C34B C31B C33B 102.3(13) . . ?
C32B C31B C33B 100.7(11) . . ?
C4B C31B C33B 108.1(11) . . ?
C38B C35B C37B 112.7(9) . . ?
C38B C35B C36B 106.2(9) . . ?
C37B C35B C36B 104.1(9) . . ?
C38B C35B C20B 114.2(9) . . ?
C37B C35B C20B 108.2(8) . . ?
C36B C35B C20B 110.9(8) . . ?
O1B C39B O2B 127.1(8) . . ?
O1B C39B C40B 119.2(8) . . ?
O2B C39B C40B 113.7(7) . . ?
C41B C40B C39B 124.5(8) . . ?
C40B C41B C42B 126.1(9) . . ?
C43B C42B C47B 117.7(10) . . ?
C43B C42B C41B 122.8(9) . . ?
C47B C42B C41B 119.5(10) . . ?
C42B C43B C44B 120.2(12) . . ?
C45B C44B C43B 123.5(15) . . ?
C44B C45B C46B 118.2(14) . . ?
C45B C46B C47B 120.0(13) . . ?
C42B C47B C46B 120.0(13) . . ?
O2 Cl1 O4 109.4(4) . . ?
O2 Cl1 O1 109.7(4) . . ?
O4 Cl1 O1 110.5(4) . . ?
O2 Cl1 O3 108.3(4) . . ?
O4 Cl1 O3 111.2(4) . . ?
O1 Cl1 O3 107.7(4) . . ?
O6 Cl2 O5 115.5(6) . . ?
O6 Cl2 O8 116.5(6) . . ?
O5 Cl2 O8 115.8(6) . . ?
O6 Cl2 O7 100.1(6) . . ?
O5 Cl2 O7 103.3(6) . . ?
O8 Cl2 O7 102.0(6) . . ?
O12 Cl3 O11 111.8(6) . . ?
O12 Cl3 O10 112.4(6) . . ?
O11 Cl3 O10 109.2(5) . . ?
O12 Cl3 O9 110.5(6) . . ?
O11 Cl3 O9 107.5(5) . . ?
O10 Cl3 O9 105.0(5) . . ?
O16 Cl4 O15 115.0(6) . . ?
O16 Cl4 O14 107.3(6) . . ?
O15 Cl4 O14 108.1(5) . . ?
O16 Cl4 O13 109.8(5) . . ?
O15 Cl4 O13 107.0(5) . . ?
O14 Cl4 O13 109.6(4) . . ?
O17B C1 O17A 56.4(16) . . ?
O17B C1 C2 106.9(20) . . ?
O17A C1 C2 117.3(21) . . ?
O17B O17A C1 59.3(20) . . ?
O17A O17B C1 64.3(20) . . ?
O18 C3 C4 149.4(63) . . ?
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
Co1A O1A 1.995(5) . ?
Co1A N2A 2.135(6) . ?
Co1A N1A 2.228(6) . ?
Co1A N3A 2.284(6) . ?
Co1A S1A 2.510(2) . ?
Co1A S2A 2.516(2) . ?
Co2A O2A 1.908(5) . ?
Co2A N5A 2.035(6) . ?
Co2A N4A 2.126(6) . ?
Co2A N6A 2.193(6) . ?
Co2A S2A 2.323(2) . ?
Co2A S1A 2.329(2) . ?
S1A C1A 1.764(8) . ?
S2A C17A 1.758(7) . ?
O1A C39A 1.251(8) . ?
O2A C39A 1.276(8) . ?
N1A C9A 1.463(9) . ?
N1A C8A 1.477(9) . ?
N1A C7A 1.499(9) . ?
N2A C10A 1.483(9) . ?
N2A C12A 1.488(9) . ?
N2A C11A 1.482(9) . ?
N3A C14A 1.467(9) . ?
N3A C15A 1.510(9) . ?
N3A C13A 1.496(9) . ?
N4A C24A 1.492(9) . ?
N4A C23A 1.491(9) . ?
N4A C22A 1.493(9) . ?
N5A C25A 1.489(10) . ?
N5A C27A 1.497(9) . ?
N5A C26A 1.510(10) . ?
N6A C30A 1.495(9) . ?
N6A C29A 1.502(10) . ?
N6A C28A 1.495(9) . ?
C1A C6A 1.384(10) . ?
C1A C2A 1.397(10) . ?
C2A C3A 1.378(10) . ?
C2A C7A 1.495(10) . ?
C3A C4A 1.396(11) . ?
C4A C5A 1.384(11) . ?
C4A C31A 1.546(12) . ?
C5A C6A 1.392(10) . ?
C6A C30A 1.481(10) . ?
C9A C10A 1.526(11) . ?
C12A C13A 1.501(10) . ?
C15A C16A 1.513(10) . ?
C16A C17A 1.379(10) . ?
C16A C21A 1.384(10) . ?
C17A C18A 1.407(9) . ?
C18A C19A 1.395(10) . ?
C18A C22A 1.492(10) . ?
C19A C20A 1.375(10) . ?
C20A C21A 1.403(10) . ?
C20A C35A 1.551(11) . ?
C24A C25A 1.512(12) . ?
C27A C28A 1.490(11) . ?
C31A C34A 1.44(2) . ?
C31A C33A 1.54(2) . ?
C31A C33C 1.47(3) . ?
C31A C32C 1.50(3) . ?
C31A C32A 1.56(2) . ?
C31A C34C 1.66(3) . ?
C35A C38A 1.506(13) . ?
C35A C36A 1.528(12) . ?
C35A C37A 1.527(13) . ?
C39A C40A 1.468(10) . ?
C40A C41A 1.307(11) . ?
C41A C42A 1.522(13) . ?
C42A C47A 1.38(2) . ?
C42A C43A 1.41(2) . ?
C43A C44A 1.52(2) . ?
C44A C45A 1.20(2) . ?
C45A C46A 1.25(2) . ?
C46A C47A 1.65(2) . ?
Co1B O1B 2.029(5) . ?
Co1B N2B 2.172(6) . ?
Co1B N1B 2.210(7) . ?
Co1B N3B 2.243(7) . ?
Co1B S2B 2.520(2) . ?
Co1B S1B 2.528(2) . ?
Co2B O2B 1.881(5) . ?
Co2B N5B 2.013(7) . ?
Co2B N6B 2.183(6) . ?
Co2B N4B 2.184(6) . ?
Co2B S2B 2.306(2) . ?
Co2B S1B 2.313(2) . ?
S1B C17B 1.759(8) . ?
S2B C1B 1.771(8) . ?
O1B C39B 1.245(9) . ?
O2B C39B 1.274(9) . ?
N1B C7B 1.485(9) . ?
N1B C9B 1.489(10) . ?
N1B C8B 1.489(10) . ?
N2B C12B 1.468(10) . ?
N2B C11B 1.487(11) . ?
N2B C10B 1.517(10) . ?
N3B C14B 1.472(10) . ?
N3B C13B 1.502(10) . ?
N3B C15B 1.490(9) . ?
N4B C23B 1.491(10) . ?
N4B C24B 1.485(10) . ?
N4B C22B 1.493(10) . ?
N5B C27B 1.498(10) . ?
N5B C25B 1.503(9) . ?
N5B C26B 1.504(10) . ?
N6B C28B 1.470(10) . ?
N6B C29B 1.481(10) . ?
N6B C30B 1.508(9) . ?
C1B C2B 1.390(10) . ?
C1B C6B 1.405(10) . ?
C2B C3B 1.381(11) . ?
C2B C7B 1.511(10) . ?
C3B C4B 1.396(11) . ?
C4B C5B 1.387(11) . ?
C4B C31B 1.509(13) . ?
C5B C6B 1.385(10) . ?
C6B C30B 1.482(10) . ?
C9B C10B 1.531(12) . ?
C12B C13B 1.521(12) . ?
C15B C16B 1.499(10) . ?
C16B C21B 1.374(10) . ?
C16B C17B 1.405(11) . ?
C17B C18B 1.375(10) . ?
C18B C19B 1.407(10) . ?
C18B C22B 1.508(10) . ?
C19B C20B 1.397(11) . ?
C20B C21B 1.391(11) . ?
C20B C35B 1.526(11) . ?
C24B C25B 1.505(11) . ?
C27B C28B 1.519(12) . ?
C31B C34B 1.43(2) . ?
C31B C32B 1.45(2) . ?
C31B C33B 1.65(2) . ?
C35B C38B 1.481(14) . ?
C35B C37B 1.525(14) . ?
C35B C36B 1.524(13) . ?
C39B C40B 1.478(11) . ?
C40B C41B 1.315(11) . ?
C41B C42B 1.479(12) . ?
C42B C43B 1.355(14) . ?
C42B C47B 1.388(13) . ?
C43B C44B 1.37(2) . ?
C44B C45B 1.30(2) . ?
C45B C46B 1.39(2) . ?
C46B C47B 1.38(2) . ?
Cl1 O2 1.418(6) . ?
Cl1 O4 1.410(7) . ?
Cl1 O1 1.437(7) . ?
Cl1 O3 1.445(6) . ?
Cl2 O6 1.390(10) . ?
Cl2 O5 1.365(10) . ?
Cl2 O8 1.393(10) . ?
Cl2 O7 1.475(11) . ?
Cl3 O12 1.283(9) . ?
Cl3 O11 1.395(8) . ?
Cl3 O10 1.421(8) . ?
Cl3 O9 1.468(8) . ?
Cl4 O16 1.333(10) . ?
Cl4 O15 1.400(10) . ?
Cl4 O14 1.441(7) . ?
Cl4 O13 1.446(7) . ?
C1 O17B 1.33(3) . ?
C1 O17A 1.39(3) . ?
C1 C2 1.36(2) . ?
O17A O17B 1.29(3) . ?
C3 O18 1.33(5) . ?
C3 C4 0.89(5) . ?
