#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/63/4316344.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_4316344
loop_
_publ_author_name
'Yanfeng Bi'
'Wuping Liao'
'Guancheng Xu'
'Ruiping Deng'
'Meiyan Wang'
'Zhijian Wu'
'Song Gao'
'Hongjie Zhang'
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_contact_author_address
;     State Key Lab of Rare Earth Resource Utilization
      Changchun Institute of Applied Chemistry
      CAS, Changchun 130022
      P.R. China
;
_publ_contact_author_email       wpliao@ciac.jl.cn
_publ_section_title
;
 Three p-tert-Butylthiacalix[4]arene-Supported Cobalt Compounds Obtained
 in One Pot Involving In Situ Formation of N6H2 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7735
_journal_page_last               7740
_journal_paper_doi               10.1021/ic1005105
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'[Co4(C40H44O4S4)(N3)4(N6H2)(CH3OH)] (CH3OH)2'
_chemical_formula_sum            'C43 H58 Co4 N18 O7 S4'
_chemical_formula_weight         1303.03
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 109.3880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.7351(11)
_cell_length_b                   19.1376(7)
_cell_length_c                   18.1344(6)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.30
_cell_volume                     11043.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      187(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1574P)²+27.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                7480
_reflns_number_total             9738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1005105_si_002_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316344
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.11194(3) 0.11528(4) 0.22038(5) 0.0391(2) Uani 1 1 d . . .
Co2 Co -0.07981(2) 0.28779(4) 0.19308(5) 0.0343(2) Uani 1 1 d . . .
Co3 Co -0.00220(2) 0.28706(4) 0.39136(5) 0.0347(2) Uani 1 1 d . . .
Co4 Co -0.03513(3) 0.11706(4) 0.42137(5) 0.0429(3) Uani 1 1 d U . .
S1 S -0.18339(5) 0.11028(7) 0.22205(9) 0.0408(4) Uani 1 1 d . A .
S2 S -0.13280(4) 0.37597(7) 0.17960(8) 0.0322(3) Uani 1 1 d . A .
S3 S -0.01509(4) 0.37498(7) 0.47545(8) 0.0316(3) Uani 1 1 d . A .
S4 S -0.06878(5) 0.11227(8) 0.52044(9) 0.0440(4) Uani 1 1 d . A .
O1 O -0.12314(11) 0.22063(18) 0.2081(2) 0.0334(8) Uani 1 1 d . A .
O2 O -0.05525(11) 0.32480(17) 0.3077(2) 0.0297(8) Uani 1 1 d . A .
O3 O -0.03118(12) 0.22151(19) 0.4452(2) 0.0366(9) Uani 1 1 d . A .
O4 O -0.09602(13) 0.1176(2) 0.3434(2) 0.0409(9) Uani 1 1 d . A .
O5 O -0.1414(3) 0.1194(10) 0.0888(6) 0.061(3) Uani 0.85(5) 1 d P A 1
O5' O -0.1441(17) 0.090(5) 0.100(3) 0.061(3) Uani 0.15(5) 1 d P A 2
N1 N -0.03074(18) 0.0939(3) 0.1677(4) 0.0560(14) Uani 1 1 d . . .
N2 N -0.05600(15) 0.1326(2) 0.1942(3) 0.0385(11) Uani 1 1 d . A .
N3 N -0.04506(14) 0.1989(2) 0.1870(3) 0.0323(10) Uani 1 1 d . A .
N4 N -0.01457(14) 0.1994(2) 0.1575(3) 0.0329(10) Uani 1 1 d . . .
N5 N -0.00484(15) 0.1341(2) 0.1446(3) 0.0382(11) Uani 1 1 d . . .
N6 N -0.0296(3) 0.0237(5) 0.1674(7) 0.127(4) Uani 1 1 d . A .
H6A H -0.0498 0.0069 0.1857 0.152 Uiso 1 1 d R . .
H6B H -0.0348 0.0089 0.1174 0.152 Uiso 1 1 d R . .
N7 N -0.03961(13) 0.3406(2) 0.1491(2) 0.0313(10) Uani 1 1 d . . .
N8 N -0.04005(15) 0.4048(3) 0.1444(3) 0.0440(13) Uani 1 1 d . . .
N9 N -0.0411(2) 0.4640(3) 0.1356(5) 0.084(2) Uani 1 1 d . A .
N10 N -0.11743(18) 0.2582(3) 0.0602(3) 0.0496(12) Uani 1 1 d U A .
N11 N -0.0885(3) 0.2551(5) 0.0266(6) 0.112(3) Uani 1 1 d U . .
N12 N -0.05814(19) 0.2482(4) 0.0017(4) 0.078(2) Uani 1 1 d U . .
N13 N -0.0996(3) 0.0101(4) 0.2249(8) 0.122(2) Uani 1 1 d . A .
N14 N -0.1142(3) -0.0415(4) 0.2174(7) 0.122(2) Uani 1 1 d . . .
N15 N -0.1272(3) -0.0983(4) 0.2010(8) 0.122(2) Uani 1 1 d . A .
N16 N -0.0343(3) 0.0101(4) 0.4028(6) 0.1023(16) Uani 1 1 d U A .
N17 N -0.0293(3) -0.0408(4) 0.4481(6) 0.1023(16) Uani 1 1 d U . .
N18 N -0.0235(6) -0.0936(11) 0.4866(11) 0.1023(16) Uani 0.62(3) 1 d PU . 1
N18' N -0.0294(10) -0.1247(18) 0.4709(19) 0.1023(16) Uani 0.38(3) 1 d PU . 2
C1 C -0.16080(16) 0.2451(3) 0.2036(3) 0.0339(12) Uani 1 1 d . . .
C2 C -0.19301(18) 0.2018(3) 0.2104(3) 0.0367(13) Uani 1 1 d . A .
C3 C -0.23138(18) 0.2294(3) 0.2101(4) 0.0440(14) Uani 1 1 d . . .
H3A H -0.2523 0.1982 0.2147 0.053 Uiso 1 1 calc R A .
C4 C -0.24020(17) 0.3000(3) 0.2033(4) 0.0406(13) Uani 1 1 d . A .
C5 C -0.20980(18) 0.3429(3) 0.1916(3) 0.0397(13) Uani 1 1 d . . .
H5A H -0.2156 0.3914 0.1832 0.048 Uiso 1 1 calc R A .
C6 C -0.17084(17) 0.3174(3) 0.1918(3) 0.0333(12) Uani 1 1 d . A .
C7 C -0.07481(16) 0.3786(2) 0.3279(3) 0.0289(11) Uani 1 1 d . . .
C8 C -0.11135(16) 0.4093(3) 0.2760(3) 0.0292(11) Uani 1 1 d . A .
C9 C -0.13285(17) 0.4625(3) 0.2981(3) 0.0322(11) Uani 1 1 d . . .
H9A H -0.1575 0.4809 0.2607 0.039 Uiso 1 1 calc R A .
C10 C -0.11931(17) 0.4901(3) 0.3740(3) 0.0336(12) Uani 1 1 d . A .
C11 C -0.08244(16) 0.4626(3) 0.4246(3) 0.0326(12) Uani 1 1 d . . .
H11A H -0.0714 0.4814 0.4759 0.039 Uiso 1 1 calc R A .
C12 C -0.06099(16) 0.4085(3) 0.4036(3) 0.0292(11) Uani 1 1 d . A .
C13 C -0.04365(16) 0.2461(3) 0.5025(3) 0.0342(12) Uani 1 1 d . . .
C14 C -0.03846(16) 0.3163(3) 0.5261(3) 0.0339(12) Uani 1 1 d . A .
C15 C -0.05139(17) 0.3416(3) 0.5858(3) 0.0397(13) Uani 1 1 d . . .
H15A H -0.0470 0.3894 0.6002 0.048 Uiso 1 1 calc R A .
C16 C -0.07070(19) 0.2985(4) 0.6251(4) 0.0464(15) Uani 1 1 d . A .
C17 C -0.07559(18) 0.2295(4) 0.6036(3) 0.0451(15) Uani 1 1 d . . .
H17A H -0.0883 0.1989 0.6305 0.054 Uiso 1 1 calc R A .
C18 C -0.06266(18) 0.2024(3) 0.5439(3) 0.0392(13) Uani 1 1 d . A .
C19 C -0.12714(18) 0.1092(3) 0.3731(4) 0.0381(13) Uani 1 1 d . . .
C20 C -0.12048(18) 0.1069(3) 0.4532(3) 0.0380(13) Uani 1 1 d . A .
C21 C -0.1542(2) 0.0992(3) 0.4823(4) 0.0457(15) Uani 1 1 d . . .
H21A H -0.1481 0.0988 0.5374 0.055 Uiso 1 1 calc R A .
C22 C -0.19528(19) 0.0921(3) 0.4353(4) 0.0406(13) Uani 1 1 d . A .
C23 C -0.20183(19) 0.0944(3) 0.3558(4) 0.0431(14) Uani 1 1 d . . .
H23A H -0.2298 0.0896 0.3208 0.052 Uiso 1 1 calc R A .
C24 C -0.16993(18) 0.1032(3) 0.3245(3) 0.0379(13) Uani 1 1 d . A .
C25 C -0.2814(2) 0.3292(4) 0.2092(5) 0.0564(18) Uani 1 1 d . . .
C26 C -0.1436(2) 0.5463(3) 0.4005(4) 0.0447(14) Uani 1 1 d . . .
C27 C -0.0869(2) 0.3283(5) 0.6896(4) 0.070(2) Uani 1 1 d D . .
C28 C -0.2310(2) 0.0867(4) 0.4682(4) 0.0560(17) Uani 1 1 d . . .
C29 C -0.2835(4) 0.3088(7) 0.2911(8) 0.086(3) Uani 0.762(11) 1 d P A 1
H29A H -0.3096 0.3268 0.2966 0.128 Uiso 0.762(11) 1 calc PR A 1
H29B H -0.2594 0.3290 0.3320 0.128 Uiso 0.762(11) 1 calc PR A 1
H29C H -0.2829 0.2578 0.2963 0.128 Uiso 0.762(11) 1 calc PR A 1
C30 C -0.2841(5) 0.4059(9) 0.2053(9) 0.086(3) Uani 0.762(11) 1 d P A 1
H30A H -0.2830 0.4218 0.1547 0.128 Uiso 0.762(11) 1 calc PR A 1
H30B H -0.2606 0.4261 0.2474 0.128 Uiso 0.762(11) 1 calc PR A 1
H30C H -0.3107 0.4210 0.2113 0.128 Uiso 0.762(11) 1 calc PR A 1
C31 C -0.3187(3) 0.2939(6) 0.1488(8) 0.086(3) Uani 0.762(11) 1 d P A 1
H31A H -0.3189 0.3061 0.0961 0.128 Uiso 0.762(11) 1 calc PR A 1
H31B H -0.3448 0.3098 0.1556 0.128 Uiso 0.762(11) 1 calc PR A 1
H31C H -0.3162 0.2431 0.1557 0.128 Uiso 0.762(11) 1 calc PR A 1
C29' C -0.3045(12) 0.284(2) 0.248(3) 0.086(3) Uani 0.238(11) 1 d P A 2
H29D H -0.3259 0.2569 0.2076 0.128 Uiso 0.238(11) 1 calc PR A 2
H29E H -0.3181 0.3127 0.2767 0.128 Uiso 0.238(11) 1 calc PR A 2
H29F H -0.2848 0.2515 0.2835 0.128 Uiso 0.238(11) 1 calc PR A 2
C30' C -0.2912(15) 0.400(3) 0.172(3) 0.086(3) Uani 0.238(11) 1 d P A 2
H30D H -0.2875 0.3998 0.1222 0.128 Uiso 0.238(11) 1 d PR A 2
H30E H -0.3197 0.4127 0.1663 0.128 Uiso 0.238(11) 1 d PR A 2
H30F H -0.2725 0.4342 0.2053 0.128 Uiso 0.238(11) 1 d PR A 2
C31' C -0.2708(12) 0.394(2) 0.261(3) 0.086(3) Uani 0.238(11) 1 d P A 2
H31D H -0.2662 0.4289 0.2270 0.128 Uiso 0.238(11) 1 d PR A 2
H31E H -0.2936 0.4080 0.2785 0.128 Uiso 0.238(11) 1 d PR A 2
H31F H -0.2458 0.3884 0.3057 0.128 Uiso 0.238(11) 1 d PR A 2
C32 C -0.1850(3) 0.5655(5) 0.3376(5) 0.079(3) Uani 1 1 d . A .
H32A H -0.1993 0.6016 0.3576 0.118 Uiso 1 1 calc R . .
H32B H -0.2029 0.5239 0.3234 0.118 Uiso 1 1 calc R . .
H32C H -0.1793 0.5831 0.2913 0.118 Uiso 1 1 calc R . .
C33 C -0.1519(3) 0.5222(5) 0.4738(5) 0.087(3) Uani 1 1 d . A .
H33A H -0.1675 0.5584 0.4908 0.130 Uiso 1 1 calc R . .
H33B H -0.1251 0.5134 0.5154 0.130 Uiso 1 1 calc R . .
H33C H -0.1685 0.4790 0.4626 0.130 Uiso 1 1 calc R . .
C34 C -0.1170(3) 0.6125(4) 0.4196(6) 0.075(2) Uani 1 1 d . A .
H34A H -0.1324 0.6490 0.4369 0.112 Uiso 1 1 calc R . .
H34B H -0.1112 0.6284 0.3728 0.112 Uiso 1 1 calc R . .
H34C H -0.0905 0.6027 0.4613 0.112 Uiso 1 1 calc R . .
C35 C -0.1148(6) 0.3956(8) 0.6510(10) 0.084(2) Uani 0.542(9) 1 d PD A 1
H35A H -0.1191 0.3969 0.5949 0.126 Uiso 0.542(9) 1 calc PR A 1
H35B H -0.1003 0.4382 0.6758 0.126 Uiso 0.542(9) 1 calc PR A 1
H35C H -0.1421 0.3927 0.6590 0.126 Uiso 0.542(9) 1 calc PR A 1
C36 C -0.0529(6) 0.3623(11) 0.7519(11) 0.084(2) Uani 0.542(9) 1 d P A 1
H36A H -0.0493 0.4102 0.7363 0.126 Uiso 0.542(9) 1 calc PR A 1
H36B H -0.0267 0.3362 0.7608 0.126 Uiso 0.542(9) 1 calc PR A 1
H36C H -0.0600 0.3630 0.8001 0.126 Uiso 0.542(9) 1 calc PR A 1
C37 C -0.1168(7) 0.2839(11) 0.7088(12) 0.084(2) Uani 0.542(9) 1 d P A 1
H37A H -0.1450 0.2917 0.6710 0.126 Uiso 0.542(9) 1 calc PR A 1
H37B H -0.1169 0.2951 0.7615 0.126 Uiso 0.542(9) 1 calc PR A 1
H37C H -0.1089 0.2348 0.7069 0.126 Uiso 0.542(9) 1 calc PR A 1
C35' C -0.0761(8) 0.3941(12) 0.7110(14) 0.084(2) Uani 0.458(9) 1 d P A 2
H35D H -0.0892 0.4253 0.6668 0.126 Uiso 0.458(9) 1 calc PR A 2
H35E H -0.0454 0.3988 0.7272 0.126 Uiso 0.458(9) 1 calc PR A 2
H35F H -0.0856 0.4065 0.7547 0.126 Uiso 0.458(9) 1 calc PR A 2
C36' C -0.0638(6) 0.2809(10) 0.7653(10) 0.084(2) Uani 0.458(9) 1 d PD A 2
H36D H -0.0500 0.2412 0.7497 0.126 Uiso 0.458(9) 1 calc PR A 2
H36E H -0.0846 0.2637 0.7879 0.126 Uiso 0.458(9) 1 calc PR A 2
H36F H -0.0427 0.3090 0.8041 0.126 Uiso 0.458(9) 1 calc PR A 2
C37' C -0.1329(7) 0.3069(13) 0.6697(14) 0.084(2) Uani 0.458(9) 1 d P A 2
H37D H -0.1501 0.3329 0.6236 0.126 Uiso 0.458(9) 1 calc PR A 2
H37E H -0.1424 0.3174 0.7141 0.126 Uiso 0.458(9) 1 calc PR A 2
H37F H -0.1357 0.2567 0.6587 0.126 Uiso 0.458(9) 1 calc PR A 2
C38 C -0.2346(6) 0.1577(10) 0.5037(13) 0.075(2) Uani 0.54(2) 1 d P A 1
H38A H -0.2065 0.1763 0.5306 0.112 Uiso 0.54(2) 1 calc PR A 1
H38B H -0.2497 0.1524 0.5412 0.112 Uiso 0.54(2) 1 calc PR A 1
H38C H -0.2501 0.1900 0.4622 0.112 Uiso 0.54(2) 1 calc PR A 1
C39 C -0.2211(6) 0.0310(12) 0.5339(12) 0.075(2) Uani 0.54(2) 1 d P A 1
H39A H -0.1987 0.0482 0.5800 0.112 Uiso 0.54(2) 1 calc PR A 1
H39B H -0.2120 -0.0124 0.5156 0.112 Uiso 0.54(2) 1 calc PR A 1
H39C H -0.2464 0.0219 0.5476 0.112 Uiso 0.54(2) 1 calc PR A 1
C40 C -0.2723(6) 0.0630(12) 0.4095(13) 0.075(2) Uani 0.54(2) 1 d P A 1
H40A H -0.2889 0.1040 0.3850 0.112 Uiso 0.54(2) 1 calc PR A 1
H40B H -0.2880 0.0356 0.4363 0.112 Uiso 0.54(2) 1 calc PR A 1
H40C H -0.2669 0.0342 0.3693 0.112 Uiso 0.54(2) 1 calc PR A 1
C38' C -0.2513(8) 0.1541(12) 0.4683(16) 0.075(2) Uani 0.46(2) 1 d P A 2
H38D H -0.2303 0.1881 0.4978 0.112 Uiso 0.46(2) 1 calc PR A 2
H38E H -0.2730 0.1490 0.4927 0.112 Uiso 0.46(2) 1 calc PR A 2
H38F H -0.2641 0.1704 0.4143 0.112 Uiso 0.46(2) 1 calc PR A 2
C39' C -0.2167(7) 0.0614(15) 0.5513(14) 0.075(2) Uani 0.46(2) 1 d P A 2
H39D H -0.1957 0.0938 0.5841 0.112 Uiso 0.46(2) 1 calc PR A 2
H39E H -0.2043 0.0148 0.5540 0.112 Uiso 0.46(2) 1 calc PR A 2
H39F H -0.2409 0.0592 0.5699 0.112 Uiso 0.46(2) 1 calc PR A 2
C40' C -0.2649(8) 0.0347(14) 0.4188(16) 0.075(2) Uani 0.46(2) 1 d P A 2
H40D H -0.2554 -0.0133 0.4332 0.112 Uiso 0.46(2) 1 calc PR A 2
H40E H -0.2694 0.0420 0.3632 0.112 Uiso 0.46(2) 1 calc PR A 2
H40F H -0.2913 0.0427 0.4290 0.112 Uiso 0.46(2) 1 calc PR A 2
C41 C -0.1272(3) 0.0756(5) 0.0365(6) 0.080(3) Uani 1 1 d . . .
O7 O -0.2035(5) 0.2949(8) -0.0080(10) 0.113(3) Uiso 0.50 1 d P . .
O7' O -0.2797(5) 0.3375(9) -0.0161(10) 0.113(3) Uiso 0.50 1 d P . .
C43 C -0.2381(4) 0.3516(7) -0.0162(7) 0.113(3) Uiso 1 1 d . . .
O6 O -0.1576(3) 0.2921(5) 0.4081(6) 0.137(3) Uiso 1 1 d . . .
C42 C -0.1761(8) 0.3542(14) 0.4096(15) 0.137(3) Uiso 0.63(2) 1 d P . .
C42' C -0.1618(13) 0.323(2) 0.472(3) 0.137(3) Uiso 0.37(2) 1 d P . .
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'
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
O1 Co1 N13 175.6(4) . . ?
O1 Co1 O4 93.83(15) . . ?
N13 Co1 O4 90.1(4) . . ?
O1 Co1 N2 88.16(16) . . ?
N13 Co1 N2 88.7(3) . . ?
O4 Co1 N2 107.43(18) . . ?
O1 Co1 O5' 96(2) . . ?
N13 Co1 O5' 81(2) . . ?
O4 Co1 O5' 161(2) . . ?
N2 Co1 O5' 89.7(17) . . ?
O1 Co1 O5 81.4(5) . . ?
N13 Co1 O5 95.1(6) . . ?
O4 Co1 O5 168.9(2) . . ?
N2 Co1 O5 82.6(3) . . ?
O5' Co1 O5 16(2) . . ?
O1 Co1 S1 83.79(11) . . ?
N13 Co1 S1 98.7(3) . . ?
O4 Co1 S1 83.85(12) . . ?
N2 Co1 S1 166.60(14) . . ?
O5' Co1 S1 80.5(15) . . ?
O5 Co1 S1 85.6(3) . . ?
O1 Co2 N7 163.96(16) . . ?
O1 Co2 O2 98.41(14) . . ?
N7 Co2 O2 97.16(16) . . ?
O1 Co2 N3 86.18(16) . . ?
N7 Co2 N3 85.74(17) . . ?
O2 Co2 N3 106.53(15) . . ?
O1 Co2 N10 79.65(17) . . ?
N7 Co2 N10 85.60(18) . . ?
O2 Co2 N10 170.49(17) . . ?
N3 Co2 N10 82.71(18) . . ?
O1 Co2 S2 85.07(11) . . ?
N7 Co2 S2 100.33(13) . . ?
O2 Co2 S2 84.23(10) . . ?
N3 Co2 S2 167.04(13) . . ?
N10 Co2 S2 86.32(14) . . ?
O3 Co3 O2 97.57(15) . . ?
O3 Co3 N4 87.06(17) . 2 ?
O2 Co3 N4 105.32(16) . 2 ?
O3 Co3 N7 166.61(16) . 2 ?
O2 Co3 N7 95.36(15) . 2 ?
N4 Co3 N7 86.19(17) 2 2 ?
O3 Co3 S3 84.85(12) . . ?
O2 Co3 S3 85.75(10) . . ?
N4 Co3 S3 167.08(13) 2 . ?
N7 Co3 S3 99.60(13) 2 . ?
O3 Co3 N12 80.5(2) . 2 ?
O2 Co3 N12 174.85(18) . 2 ?
N4 Co3 N12 79.4(2) 2 2 ?
N7 Co3 N12 86.9(2) 2 2 ?
S3 Co3 N12 89.30(15) . 2 ?
O3 Co4 O4 96.89(16) . . ?
O3 Co4 N16 175.5(3) . . ?
O4 Co4 N16 87.6(3) . . ?
O3 Co4 N5 87.64(16) . 2 ?
O4 Co4 N5 106.75(18) . 2 ?
N16 Co4 N5 90.9(3) . 2 ?
O3 Co4 N18 93.5(6) . 5_556 ?
O4 Co4 N18 166.0(6) . 5_556 ?
N16 Co4 N18 82.1(7) . 5_556 ?
N5 Co4 N18 82.9(5) 2 5_556 ?
O3 Co4 N18' 77.9(8) . 5_556 ?
O4 Co4 N18' 169.1(7) . 5_556 ?
N16 Co4 N18' 97.7(9) . 5_556 ?
N5 Co4 N18' 82.8(7) 2 5_556 ?
N18 Co4 N18' 15.6(5) 5_556 5_556 ?
O3 Co4 S4 83.92(11) . . ?
O4 Co4 S4 84.50(12) . . ?
N16 Co4 S4 96.7(3) . . ?
N5 Co4 S4 166.71(14) 2 . ?
N18 Co4 S4 87.4(4) 5_556 . ?
N18' Co4 S4 85.4(7) 5_556 . ?
C24 S1 C2 100.0(3) . . ?
C24 S1 Co1 96.1(2) . . ?
C2 S1 Co1 95.89(19) . . ?
C6 S2 C8 100.4(2) . . ?
C6 S2 Co2 95.03(19) . . ?
C8 S2 Co2 96.04(18) . . ?
C12 S3 C14 100.2(2) . . ?
C12 S3 Co3 94.87(18) . . ?
C14 S3 Co3 95.13(19) . . ?
C20 S4 C18 103.4(3) . . ?
C20 S4 Co4 95.1(2) . . ?
C18 S4 Co4 95.46(19) . . ?
C1 O1 Co2 118.9(3) . . ?
C1 O1 Co1 119.4(3) . . ?
Co2 O1 Co1 121.45(18) . . ?
C7 O2 Co3 117.1(3) . . ?
C7 O2 Co2 117.7(3) . . ?
Co3 O2 Co2 125.17(16) . . ?
C13 O3 Co3 119.0(3) . . ?
C13 O3 Co4 119.8(3) . . ?
Co3 O3 Co4 120.82(19) . . ?
C19 O4 Co4 117.2(4) . . ?
C19 O4 Co1 117.6(4) . . ?
Co4 O4 Co1 124.56(19) . . ?
C41 O5 Co1 122.8(9) . . ?
C41 O5' Co1 130(3) . . ?
N5 N1 N2 110.9(5) . . ?
N5 N1 N6 123.7(6) . . ?
N2 N1 N6 125.3(6) . . ?
N1 N2 N3 105.1(5) . . ?
N1 N2 Co1 135.8(4) . . ?
N3 N2 Co1 117.7(3) . . ?
N4 N3 N2 109.1(4) . . ?
N4 N3 Co2 123.1(3) . . ?
N2 N3 Co2 126.0(3) . . ?
N3 N4 N5 109.7(4) . . ?
N3 N4 Co3 123.2(3) . 2 ?
N5 N4 Co3 124.6(4) . 2 ?
N1 N5 N4 105.2(5) . . ?
N1 N5 Co4 134.4(4) . 2 ?
N4 N5 Co4 119.2(3) . 2 ?
N8 N7 Co2 121.6(3) . . ?
N8 N7 Co3 117.7(3) . 2 ?
Co2 N7 Co3 120.7(2) . 2 ?
N9 N8 N7 176.2(7) . . ?
N11 N10 Co2 104.5(5) . . ?
N12 N11 N10 173.1(10) . . ?
N11 N12 Co3 104.4(6) . 2 ?
N14 N13 Co1 143.6(9) . . ?
N13 N14 N15 170.2(15) . . ?
N17 N16 Co4 131.9(8) . . ?
N18 N17 N16 173.7(13) . . ?
N18 N17 N18' 19.7(15) . . ?
N16 N17 N18' 155.2(15) . . ?
N17 N18 Co4 123.3(16) . 5_556 ?
N17 N18' Co4 93.9(18) . 5_556 ?
O1 C1 C2 122.6(5) . . ?
O1 C1 C6 121.7(5) . . ?
C2 C1 C6 115.7(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 S1 120.3(4) . . ?
C1 C2 S1 118.3(4) . . ?
C4 C3 C2 122.9(5) . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C25 121.6(5) . . ?
C5 C4 C25 122.0(6) . . ?
C4 C5 C6 122.4(5) . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 S2 119.8(4) . . ?
C1 C6 S2 119.2(4) . . ?
O2 C7 C8 122.7(5) . . ?
O2 C7 C12 122.9(5) . . ?
C8 C7 C12 114.4(5) . . ?
C9 C8 C7 122.7(5) . . ?
C9 C8 S2 117.9(4) . . ?
C7 C8 S2 119.3(4) . . ?
C8 C9 C10 122.0(5) . . ?
C11 C10 C9 116.0(5) . . ?
C11 C10 C26 121.2(5) . . ?
C9 C10 C26 122.8(5) . . ?
C10 C11 C12 122.5(5) . . ?
C11 C12 C7 122.3(5) . . ?
C11 C12 S3 118.3(4) . . ?
C7 C12 S3 119.4(4) . . ?
O3 C13 C14 122.5(5) . . ?
O3 C13 C18 121.5(5) . . ?
C14 C13 C18 116.0(5) . . ?
C15 C14 C13 122.3(5) . . ?
C15 C14 S3 119.3(4) . . ?
C13 C14 S3 118.4(4) . . ?
C14 C15 C16 121.3(6) . . ?
C17 C16 C15 117.4(6) . . ?
C17 C16 C27 121.9(6) . . ?
C15 C16 C27 120.7(6) . . ?
C16 C17 C18 122.6(6) . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 S4 120.4(4) . . ?
C13 C18 S4 119.1(4) . . ?
O4 C19 C20 123.1(5) . . ?
O4 C19 C24 121.9(5) . . ?
C20 C19 C24 115.0(5) . . ?
C19 C20 C21 121.4(6) . . ?
C19 C20 S4 119.8(4) . . ?
C21 C20 S4 118.7(5) . . ?
C22 C21 C20 123.4(6) . . ?
C21 C22 C23 115.0(5) . . ?
C21 C22 C28 122.3(6) . . ?
C23 C22 C28 122.6(6) . . ?
C24 C23 C22 123.7(6) . . ?
C23 C24 C19 121.4(6) . . ?
C23 C24 S1 118.6(5) . . ?
C19 C24 S1 120.0(4) . . ?
C30 C25 C29' 125.0(17) . . ?
C30 C25 C30' 22.2(19) . . ?
C29' C25 C30' 132(3) . . ?
C30 C25 C31' 38.6(18) . . ?
C29' C25 C31' 104(3) . . ?
C30' C25 C31' 61(3) . . ?
C30 C25 C31 112.7(9) . . ?
C29' C25 C31 69(2) . . ?
C30' C25 C31 94.4(19) . . ?
C31' C25 C31 140.7(16) . . ?
C30 C25 C4 113.8(8) . . ?
C29' C25 C4 116.5(16) . . ?
C30' C25 C4 112(2) . . ?
C31' C25 C4 107.8(15) . . ?
C31 C25 C4 109.7(7) . . ?
C30 C25 C29 105.9(9) . . ?
C29' C25 C29 37.9(18) . . ?
C30' C25 C29 125(2) . . ?
C31' C25 C29 72(2) . . ?
C31 C25 C29 106.7(8) . . ?
C4 C25 C29 107.7(6) . . ?
C33 C26 C34 108.6(7) . . ?
C33 C26 C10 109.6(5) . . ?
C34 C26 C10 108.9(5) . . ?
C33 C26 C32 109.8(7) . . ?
C34 C26 C32 107.0(6) . . ?
C10 C26 C32 112.8(5) . . ?
C35' C27 C37 129.1(12) . . ?
C35' C27 C36 44.7(12) . . ?
C37 C27 C36 120.3(12) . . ?
C35' C27 C37' 118.7(15) . . ?
C37 C27 C37' 33.3(10) . . ?
C36 C27 C37' 140.6(11) . . ?
C35' C27 C16 115.8(10) . . ?
C37 C27 C16 114.3(9) . . ?
C36 C27 C16 111.3(8) . . ?
C37' C27 C16 107.8(9) . . ?
C35' C27 C35 55.6(13) . . ?
C37 C27 C35 102.6(12) . . ?
C36 C27 C35 100.1(12) . . ?
C37' C27 C35 73.1(12) . . ?
C16 C27 C35 105.5(8) . . ?
C35' C27 C36' 106.0(14) . . ?
C37 C27 C36' 69.2(12) . . ?
C36 C27 C36' 64.0(12) . . ?
C37' C27 C36' 102.5(13) . . ?
C16 C27 C36' 104.0(8) . . ?
C35 C27 C36' 150.0(10) . . ?
C38' C28 C39' 106.1(13) . . ?
C38' C28 C22 111.9(9) . . ?
C39' C28 C22 112.7(10) . . ?
C38' C28 C40 86.7(12) . . ?
C39' C28 C40 121.5(12) . . ?
C22 C28 C40 114.3(9) . . ?
C38' C28 C38 27.1(9) . . ?
C39' C28 C38 84.6(12) . . ?
C22 C28 C38 106.9(8) . . ?
C40 C28 C38 112.2(10) . . ?
C38' C28 C39 126.0(12) . . ?
C39' C28 C39 24.8(10) . . ?
C22 C28 C39 110.7(8) . . ?
C40 C28 C39 104.3(11) . . ?
C38 C28 C39 108.4(11) . . ?
C38' C28 C40' 108.1(12) . . ?
C39' C28 C40' 107.5(12) . . ?
C22 C28 C40' 110.3(10) . . ?
C40 C28 C40' 22.4(11) . . ?
C38 C28 C40' 131.7(12) . . ?
C39 C28 C40' 86.1(12) . . ?
C25 C30' C31' 60(3) . . ?
C25 C31' C30' 59(3) . . ?
O5 C41 O5' 24(3) . . ?
O7' C43 O7 124.8(13) . . ?
C42 O6 C42' 54.0(19) . . ?
C42' C42 O6 63(2) . . ?
C42 C42' O6 63(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.050(4) . ?
Co1 N13 2.052(8) . ?
Co1 O4 2.114(4) . ?
Co1 N2 2.119(5) . ?
Co1 O5' 2.14(5) . ?
Co1 O5 2.260(10) . ?
Co1 S1 2.4224(17) . ?
Co2 O1 2.032(4) . ?
Co2 N7 2.053(4) . ?
Co2 O2 2.089(4) . ?
Co2 N3 2.090(4) . ?
Co2 N10 2.388(5) . ?
Co2 S2 2.4112(16) . ?
Co3 O3 2.029(4) . ?
Co3 O2 2.055(3) . ?
Co3 N4 2.062(4) 2 ?
Co3 N7 2.065(4) 2 ?
Co3 S3 2.4055(15) . ?
Co3 N12 2.416(7) 2 ?
Co4 O3 2.040(4) . ?
Co4 O4 2.072(4) . ?
Co4 N16 2.077(8) . ?
Co4 N5 2.105(5) 2 ?
Co4 N18 2.170(18) 5_556 ?
Co4 N18' 2.40(3) 5_556 ?
Co4 S4 2.4245(18) . ?
S1 C24 1.765(6) . ?
S1 C2 1.781(6) . ?
S2 C6 1.772(5) . ?
S2 C8 1.774(5) . ?
S3 C12 1.780(5) . ?
S3 C14 1.790(5) . ?
S4 C20 1.769(6) . ?
S4 C18 1.772(6) . ?
O1 C1 1.330(6) . ?
O2 C7 1.339(6) . ?
O3 C13 1.331(7) . ?
O4 C19 1.340(7) . ?
O5 C41 1.461(12) . ?
O5' C41 1.47(5) . ?
N1 N5 1.332(7) . ?
N1 N2 1.334(7) . ?
N1 N6 1.344(11) . ?
N2 N3 1.340(6) . ?
N3 N4 1.307(6) . ?
N4 N5 1.332(6) . ?
N4 Co3 2.062(4) 2 ?
N5 Co4 2.105(5) 2 ?
N7 N8 1.232(7) . ?
N7 Co3 2.065(4) 2 ?
N8 N9 1.142(8) . ?
N10 N11 1.314(10) . ?
N11 N12 1.255(11) . ?
N12 Co3 2.416(7) 2 ?
N13 N14 1.092(10) . ?
N14 N15 1.173(11) . ?
N16 N17 1.248(11) . ?
N17 N18 1.207(18) . ?
N17 N18' 1.66(3) . ?
N18 Co4 2.170(18) 5_556 ?
N18' Co4 2.40(3) 5_556 ?
C1 C2 1.404(8) . ?
C1 C6 1.424(8) . ?
C2 C3 1.396(8) . ?
C3 C4 1.381(9) . ?
C4 C5 1.383(8) . ?
C4 C25 1.535(9) . ?
C5 C6 1.401(8) . ?
C7 C8 1.406(7) . ?
C7 C12 1.417(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.400(8) . ?
C10 C11 1.382(8) . ?
C10 C26 1.524(8) . ?
C11 C12 1.386(7) . ?
C13 C14 1.402(8) . ?
C13 C18 1.412(8) . ?
C14 C15 1.382(8) . ?
C15 C16 1.386(9) . ?
C16 C17 1.370(9) . ?
C16 C27 1.555(9) . ?
C17 C18 1.395(9) . ?
C19 C20 1.394(8) . ?
C19 C24 1.425(8) . ?
C20 C21 1.412(8) . ?
C21 C22 1.371(9) . ?
C22 C23 1.386(9) . ?
C22 C28 1.515(9) . ?
C23 C24 1.383(8) . ?
C25 C30 1.471(18) . ?
C25 C29' 1.49(4) . ?
C25 C30' 1.50(6) . ?
C25 C31' 1.52(4) . ?
C25 C31 1.524(14) . ?
C25 C29 1.560(15) . ?
C26 C33 1.520(10) . ?
C26 C34 1.523(10) . ?
C26 C32 1.527(9) . ?
C27 C35' 1.33(2) . ?
C27 C37 1.450(19) . ?
C27 C36 1.47(2) . ?
C27 C37' 1.53(2) . ?
C27 C35 1.613(15) . ?
C27 C36' 1.613(16) . ?
C28 C38' 1.46(2) . ?
C28 C39' 1.50(2) . ?
C28 C40 1.52(2) . ?
C28 C38 1.53(2) . ?
C28 C39 1.55(2) . ?
C28 C40' 1.56(3) . ?
C30' C31' 1.53(7) . ?
O7 C43 1.566(19) . ?
O7' C43 1.429(19) . ?
O6 C42 1.35(3) . ?
O6 C42' 1.36(4) . ?
C42 C42' 1.23(4) . ?
