#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307973.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_4307973
loop_
_publ_author_name
'Rongmin Yu'
'Kuppuswamy Arumugam'
'Ashok Manepalli'
'Yvon Tran'
'Russell Schmehl'
'Heiko Jacobsen'
'James P. Donahue'
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
Reversible, Electrochemically Controlled Binding of Phosphine to Iron and
Cobalt Bis(dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5131
_journal_page_last               5133
_journal_paper_doi               10.1021/ic0624569
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C54 H70 Co N O4 S4'
_chemical_formula_weight         1312.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.291(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.495(2)
_cell_length_b                   9.3299(6)
_cell_length_c                   16.7071(9)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.722
_cell_volume                     5081.2(5)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44204
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+1.6715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                10603
_reflns_number_total             12212
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0624569-file006_09.cif
_cod_data_source_block
'[Bu4N][Co(S2C2(C6H4-p-OCH3)2)2].C6H6_[Bu4N].4b.C6H6'
_cod_original_cell_volume        5081.1(5)
_cod_original_formula_sum        'C54 H70 Co1 N1 O4 S4'
_cod_database_code               4307973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.251023(5) 0.741467(17) 0.244929(10) 0.01456(5) Uani 1 1 d . . .
S1 S 0.194174(10) 0.69998(3) 0.277091(19) 0.01636(7) Uani 1 1 d . . .
S2 S 0.229894(9) 0.94914(3) 0.19891(2) 0.01672(7) Uani 1 1 d . . .
S3 S 0.308711(10) 0.78068(3) 0.21447(2) 0.01645(7) Uani 1 1 d . . .
S4 S 0.270849(10) 0.53258(3) 0.29017(2) 0.01727(7) Uani 1 1 d . . .
O1 O 0.00476(3) 0.84945(13) 0.30880(7) 0.0334(3) Uani 1 1 d . . .
O2 O 0.09252(3) 1.46340(10) 0.08187(7) 0.0254(2) Uani 1 1 d . . .
O3 O 0.49845(3) 0.58625(12) 0.19268(7) 0.0289(2) Uani 1 1 d . . .
O4 O 0.40973(3) 0.01795(10) 0.40415(7) 0.0260(2) Uani 1 1 d . . .
N1 N 0.24973(3) 0.40499(12) -0.01456(6) 0.0177(2) Uani 1 1 d . . .
C1 C 0.16384(4) 0.84919(14) 0.24615(7) 0.0159(2) Uani 1 1 d . . .
C2 C 0.17959(4) 0.96176(13) 0.21002(7) 0.0150(2) Uani 1 1 d . . .
C3 C 0.33828(4) 0.62999(14) 0.24689(8) 0.0164(2) Uani 1 1 d . . .
C4 C 0.32131(4) 0.51879(14) 0.28158(8) 0.0159(2) Uani 1 1 d . . .
C5 C 0.12233(4) 0.84424(14) 0.26397(8) 0.0163(2) Uani 1 1 d . . .
C6 C 0.09588(4) 0.72999(14) 0.23741(8) 0.0197(3) Uani 1 1 d . . .
H6 H 0.1049 0.6530 0.2087 0.024 Uiso 1 1 calc R . .
C7 C 0.05650(4) 0.72573(16) 0.25197(9) 0.0228(3) Uani 1 1 d . . .
H7 H 0.0388 0.6473 0.2329 0.027 Uiso 1 1 calc R . .
C8 C 0.04349(4) 0.83741(16) 0.29467(9) 0.0235(3) Uani 1 1 d . . .
C9 C 0.07032(4) 0.94860(16) 0.32547(9) 0.0252(3) Uani 1 1 d . . .
H9 H 0.0620 1.0222 0.3574 0.030 Uiso 1 1 calc R . .
C10 C 0.10902(4) 0.95247(15) 0.30983(8) 0.0208(3) Uani 1 1 d . . .
H10 H 0.1269 1.0297 0.3305 0.025 Uiso 1 1 calc R . .
C11 C -0.02500(5) 0.7473(2) 0.26889(10) 0.0361(4) Uani 1 1 d . . .
H11A H -0.0259 0.7463 0.2098 0.054 Uiso 1 1 calc R . .
H11B H -0.0520 0.7736 0.2775 0.054 Uiso 1 1 calc R . .
H11C H -0.0175 0.6519 0.2920 0.054 Uiso 1 1 calc R . .
C12 C 0.15638(4) 1.09177(13) 0.17569(7) 0.0147(2) Uani 1 1 d . . .
C13 C 0.17463(4) 1.22825(14) 0.18460(8) 0.0167(3) Uani 1 1 d . . .
H13 H 0.2026 1.2375 0.2125 0.020 Uiso 1 1 calc R . .
C14 C 0.15257(4) 1.34966(14) 0.15347(8) 0.0176(3) Uani 1 1 d . . .
H14 H 0.1652 1.4413 0.1614 0.021 Uiso 1 1 calc R . .
C15 C 0.11182(4) 1.33717(14) 0.11059(8) 0.0180(3) Uani 1 1 d . . .
C16 C 0.09320(4) 1.20296(14) 0.09922(8) 0.0177(3) Uani 1 1 d . . .
H16 H 0.0655 1.1938 0.0694 0.021 Uiso 1 1 calc R . .
C17 C 0.11547(4) 1.08267(14) 0.13182(8) 0.0167(2) Uani 1 1 d . . .
H17 H 0.1026 0.9914 0.1241 0.020 Uiso 1 1 calc R . .
C18 C 0.05072(5) 1.45517(17) 0.03847(10) 0.0291(3) Uani 1 1 d . . .
H18A H 0.0482 1.3888 -0.0079 0.044 Uiso 1 1 calc R . .
H18B H 0.0412 1.5505 0.0179 0.044 Uiso 1 1 calc R . .
H18C H 0.0340 1.4206 0.0756 0.044 Uiso 1 1 calc R . .
C19 C 0.38010(4) 0.62672(14) 0.23119(8) 0.0165(2) Uani 1 1 d . . .
C20 C 0.40759(4) 0.74002(14) 0.25240(8) 0.0191(3) Uani 1 1 d . . .
H20 H 0.3991 0.8240 0.2761 0.023 Uiso 1 1 calc R . .
C21 C 0.44734(4) 0.73287(15) 0.23952(8) 0.0214(3) Uani 1 1 d . . .
H21 H 0.4657 0.8109 0.2547 0.026 Uiso 1 1 calc R . .
C22 C 0.45966(4) 0.61044(16) 0.20435(8) 0.0214(3) Uani 1 1 d . . .
C23 C 0.43193(4) 0.49898(15) 0.17930(8) 0.0211(3) Uani 1 1 d . . .
H23 H 0.4399 0.4174 0.1527 0.025 Uiso 1 1 calc R . .
C24 C 0.39288(4) 0.50689(14) 0.19298(8) 0.0189(3) Uani 1 1 d . . .
H24 H 0.3743 0.4298 0.1762 0.023 Uiso 1 1 calc R . .
C25 C 0.52982(5) 0.68434(19) 0.23091(10) 0.0324(4) Uani 1 1 d . . .
H25A H 0.5245 0.7785 0.2046 0.049 Uiso 1 1 calc R . .
H25B H 0.5565 0.6489 0.2249 0.049 Uiso 1 1 calc R . .
H25C H 0.5300 0.6929 0.2894 0.049 Uiso 1 1 calc R . .
C26 C 0.34412(4) 0.38836(14) 0.31634(8) 0.0155(2) Uani 1 1 d . . .
C27 C 0.38195(4) 0.39971(14) 0.37277(8) 0.0178(3) Uani 1 1 d . . .
H27 H 0.3925 0.4922 0.3895 0.021 Uiso 1 1 calc R . .
C28 C 0.40450(4) 0.27979(14) 0.40496(8) 0.0183(3) Uani 1 1 d . . .
H28 H 0.4300 0.2901 0.4437 0.022 Uiso 1 1 calc R . .
C29 C 0.38936(4) 0.14409(14) 0.37978(8) 0.0184(3) Uani 1 1 d . . .
C30 C 0.35136(4) 0.12966(14) 0.32447(8) 0.0198(3) Uani 1 1 d . . .
H30 H 0.3409 0.0370 0.3078 0.024 Uiso 1 1 calc R . .
C31 C 0.32892(4) 0.25060(14) 0.29395(8) 0.0182(3) Uani 1 1 d . . .
H31 H 0.3028 0.2399 0.2573 0.022 Uiso 1 1 calc R . .
C32 C 0.44875(4) 0.02830(16) 0.46004(9) 0.0274(3) Uani 1 1 d . . .
H32A H 0.4675 0.0832 0.4346 0.041 Uiso 1 1 calc R . .
H32B H 0.4599 -0.0681 0.4737 0.041 Uiso 1 1 calc R . .
H32C H 0.4457 0.0768 0.5103 0.041 Uiso 1 1 calc R . .
C33 C 0.23012(4) 0.50091(14) 0.03935(8) 0.0189(3) Uani 1 1 d . . .
H33A H 0.2518 0.5348 0.0863 0.023 Uiso 1 1 calc R . .
H33B H 0.2105 0.4429 0.0620 0.023 Uiso 1 1 calc R . .
C34 C 0.20747(4) 0.63110(15) -0.00448(8) 0.0219(3) Uani 1 1 d . . .
H34A H 0.2269 0.7120 -0.0013 0.026 Uiso 1 1 calc R . .
H34B H 0.1965 0.6080 -0.0632 0.026 Uiso 1 1 calc R . .
C35 C 0.17239(4) 0.67503(15) 0.03437(8) 0.0221(3) Uani 1 1 d . . .
H35A H 0.1519 0.5969 0.0270 0.027 Uiso 1 1 calc R . .
H35B H 0.1831 0.6898 0.0941 0.027 Uiso 1 1 calc R . .
C36 C 0.15170(5) 0.81202(17) -0.00377(9) 0.0308(3) Uani 1 1 d . . .
H36A H 0.1715 0.8911 0.0068 0.046 Uiso 1 1 calc R . .
H36B H 0.1285 0.8344 0.0206 0.046 Uiso 1 1 calc R . .
H36C H 0.1419 0.7988 -0.0632 0.046 Uiso 1 1 calc R . .
C37 C 0.21684(4) 0.33698(15) -0.08233(8) 0.0201(3) Uani 1 1 d . . .
H37A H 0.2053 0.4121 -0.1229 0.024 Uiso 1 1 calc R . .
H37B H 0.2301 0.2645 -0.1110 0.024 Uiso 1 1 calc R . .
C38 C 0.18162(4) 0.26542(15) -0.05389(8) 0.0217(3) Uani 1 1 d . . .
H38A H 0.1640 0.3397 -0.0372 0.026 Uiso 1 1 calc R . .
H38B H 0.1927 0.2042 -0.0055 0.026 Uiso 1 1 calc R . .
C39 C 0.15597(4) 0.17399(15) -0.12285(8) 0.0232(3) Uani 1 1 d . . .
H39A H 0.1509 0.2286 -0.1750 0.028 Uiso 1 1 calc R . .
H39B H 0.1716 0.0865 -0.1299 0.028 Uiso 1 1 calc R . .
C40 C 0.11511(4) 0.13105(16) -0.10515(9) 0.0266(3) Uani 1 1 d . . .
H40A H 0.1199 0.0823 -0.0518 0.040 Uiso 1 1 calc R . .
H40B H 0.1007 0.0663 -0.1484 0.040 Uiso 1 1 calc R . .
H40C H 0.0984 0.2169 -0.1038 0.040 Uiso 1 1 calc R . .
C41 C 0.27407(4) 0.29026(15) 0.04063(8) 0.0212(3) Uani 1 1 d . . .
H41A H 0.2555 0.2409 0.0700 0.025 Uiso 1 1 calc R . .
H41B H 0.2958 0.3377 0.0825 0.025 Uiso 1 1 calc R . .
C42 C 0.29396(6) 0.17824(18) -0.00392(10) 0.0385(4) Uani 1 1 d . . .
H42A H 0.3126 0.2264 -0.0335 0.046 Uiso 1 1 calc R . .
H42B H 0.2724 0.1285 -0.0451 0.046 Uiso 1 1 calc R . .
C43 C 0.31813(5) 0.06801(17) 0.05588(11) 0.0367(4) Uani 1 1 d . . .
H43A H 0.3015 0.0400 0.0953 0.044 Uiso 1 1 calc R . .
H43B H 0.3221 -0.0187 0.0244 0.044 Uiso 1 1 calc R . .
C44 C 0.35950(5) 0.11838(18) 0.10381(10) 0.0332(4) Uani 1 1 d . . .
H44A H 0.3759 0.1505 0.0656 0.050 Uiso 1 1 calc R . .
H44B H 0.3736 0.0393 0.1374 0.050 Uiso 1 1 calc R . .
H44C H 0.3559 0.1981 0.1397 0.050 Uiso 1 1 calc R . .
C45 C 0.27737(4) 0.49319(15) -0.05684(8) 0.0194(3) Uani 1 1 d . . .
H45A H 0.2868 0.4310 -0.0969 0.023 Uiso 1 1 calc R . .
H45B H 0.2609 0.5715 -0.0882 0.023 Uiso 1 1 calc R . .
C46 C 0.31482(4) 0.55858(15) 0.00064(8) 0.0214(3) Uani 1 1 d . . .
H46A H 0.3362 0.4843 0.0172 0.026 Uiso 1 1 calc R . .
H46B H 0.3072 0.5944 0.0509 0.026 Uiso 1 1 calc R . .
C47 C 0.33172(4) 0.68225(15) -0.04197(8) 0.0219(3) Uani 1 1 d . . .
H47A H 0.3371 0.6478 -0.0946 0.026 Uiso 1 1 calc R . .
H47B H 0.3109 0.7593 -0.0547 0.026 Uiso 1 1 calc R . .
C48 C 0.37113(5) 0.74279(15) 0.01126(9) 0.0256(3) Uani 1 1 d . . .
H48A H 0.3662 0.7737 0.0642 0.038 Uiso 1 1 calc R . .
H48B H 0.3801 0.8250 -0.0166 0.038 Uiso 1 1 calc R . .
H48C H 0.3925 0.6687 0.0205 0.038 Uiso 1 1 calc R . .
C49 C 0.01980(5) 0.88565(18) 0.04446(11) 0.0382(4) Uani 1 1 d . . .
H49 H 0.0333 0.8068 0.0752 0.046 Uiso 1 1 calc R . .
C50 C 0.02797(5) 0.9199(2) -0.03052(11) 0.0377(4) Uani 1 1 d . . .
H50 H 0.0472 0.8652 -0.0515 0.045 Uiso 1 1 calc R . .
C51 C 0.00797(6) 1.03424(19) -0.07483(10) 0.0381(4) Uani 1 1 d . . .
H51 H 0.0134 1.0578 -0.1266 0.046 Uiso 1 1 calc R . .
C52 C 0.47688(5) 0.59380(18) 0.53528(10) 0.0320(3) Uani 1 1 d . . .
H52 H 0.4611 0.6581 0.5596 0.038 Uiso 1 1 calc R . .
C53 C 0.47630(5) 0.60415(17) 0.45254(10) 0.0326(4) Uani 1 1 d . . .
H53 H 0.4600 0.6754 0.4197 0.039 Uiso 1 1 calc R . .
C54 C 0.49946(5) 0.51076(18) 0.41750(10) 0.0326(4) Uani 1 1 d . . .
H54 H 0.4991 0.5185 0.3607 0.039 Uiso 1 1 calc R . .
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
S1 Co1 S3 178.932(14) . . ?
S1 Co1 S4 88.178(13) . . ?
S3 Co1 S4 90.908(13) . . ?
S1 Co1 S2 90.812(13) . . ?
S3 Co1 S2 90.108(13) . . ?
S4 Co1 S2 178.827(14) . . ?
C1 S1 Co1 106.02(5) . . ?
C2 S2 Co1 105.70(4) . . ?
C3 S3 Co1 105.62(5) . . ?
C4 S4 Co1 105.52(4) . . ?
C8 O1 C11 116.72(13) . . ?
C15 O2 C18 117.38(11) . . ?
C22 O3 C25 116.93(12) . . ?
C29 O4 C32 117.03(11) . . ?
C41 N1 C33 107.40(10) . . ?
C41 N1 C37 110.62(10) . . ?
C33 N1 C37 110.35(10) . . ?
C41 N1 C45 111.23(10) . . ?
C33 N1 C45 110.29(10) . . ?
C37 N1 C45 106.97(9) . . ?
C2 C1 C5 125.58(11) . . ?
C2 C1 S1 119.15(10) . . ?
C5 C1 S1 115.25(9) . . ?
C1 C2 C12 125.05(11) . . ?
C1 C2 S2 118.26(10) . . ?
C12 C2 S2 116.62(9) . . ?
C4 C3 C19 123.93(11) . . ?
C4 C3 S3 118.85(10) . . ?
C19 C3 S3 117.15(9) . . ?
C3 C4 C26 124.01(11) . . ?
C3 C4 S4 118.99(10) . . ?
C26 C4 S4 116.93(9) . . ?
C6 C5 C10 117.84(12) . . ?
C6 C5 C1 121.03(12) . . ?
C10 C5 C1 121.11(12) . . ?
C5 C6 C7 121.60(13) . . ?
C8 C7 C6 119.28(13) . . ?
O1 C8 C7 124.71(13) . . ?
O1 C8 C9 115.47(13) . . ?
C7 C8 C9 119.82(13) . . ?
C10 C9 C8 120.28(13) . . ?
C9 C10 C5 121.04(13) . . ?
C17 C12 C13 117.37(11) . . ?
C17 C12 C2 121.04(11) . . ?
C13 C12 C2 121.57(11) . . ?
C14 C13 C12 121.28(12) . . ?
C13 C14 C15 119.95(12) . . ?
O2 C15 C16 124.22(12) . . ?
O2 C15 C14 115.73(12) . . ?
C16 C15 C14 120.04(12) . . ?
C17 C16 C15 119.35(12) . . ?
C16 C17 C12 121.98(12) . . ?
C20 C19 C24 117.89(12) . . ?
C20 C19 C3 122.35(12) . . ?
C24 C19 C3 119.76(12) . . ?
C19 C20 C21 121.44(13) . . ?
C22 C21 C20 119.34(13) . . ?
O3 C22 C21 125.20(13) . . ?
O3 C22 C23 114.90(12) . . ?
C21 C22 C23 119.88(12) . . ?
C24 C23 C22 120.13(13) . . ?
C23 C24 C19 121.20(12) . . ?
C27 C26 C31 117.82(12) . . ?
C27 C26 C4 120.49(12) . . ?
C31 C26 C4 121.69(11) . . ?
C28 C27 C26 121.89(12) . . ?
C27 C28 C29 119.21(12) . . ?
O4 C29 C28 124.58(12) . . ?
O4 C29 C30 115.35(12) . . ?
C28 C29 C30 120.05(12) . . ?
C31 C30 C29 119.95(12) . . ?
C30 C31 C26 121.02(12) . . ?
N1 C33 C34 114.74(10) . . ?
C35 C34 C33 110.89(11) . . ?
C36 C35 C34 111.66(12) . . ?
C38 C37 N1 115.45(10) . . ?
C37 C38 C39 110.53(11) . . ?
C40 C39 C38 112.07(11) . . ?
N1 C41 C42 114.85(11) . . ?
C41 C42 C43 111.57(13) . . ?
C44 C43 C42 114.92(15) . . ?
C46 C45 N1 115.05(10) . . ?
C45 C46 C47 110.38(11) . . ?
C48 C47 C46 111.85(11) . . ?
C51 C49 C50 120.03(16) 3_575 . ?
C49 C50 C51 119.50(17) . . ?
C49 C51 C50 120.47(16) 3_575 . ?
C53 C52 C54 119.63(16) . 3_666 ?
C52 C53 C54 119.95(15) . . ?
C53 C54 C52 120.41(15) . 3_666 ?
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 S1 2.1295(4) . ?
Co1 S3 2.1397(4) . ?
Co1 S4 2.1400(4) . ?
Co1 S2 2.1438(4) . ?
S1 C1 1.7310(13) . ?
S2 C2 1.7410(13) . ?
S3 C3 1.7332(13) . ?
S4 C4 1.7336(13) . ?
O1 C8 1.3756(16) . ?
O1 C11 1.429(2) . ?
O2 C15 1.3757(15) . ?
O2 C18 1.4231(18) . ?
O3 C22 1.3761(16) . ?
O3 C25 1.4287(19) . ?
O4 C29 1.3743(15) . ?
O4 C32 1.4242(17) . ?
N1 C41 1.5214(17) . ?
N1 C33 1.5217(16) . ?
N1 C37 1.5247(16) . ?
N1 C45 1.5276(17) . ?
C1 C2 1.3756(18) . ?
C1 C5 1.4878(17) . ?
C2 C12 1.4831(17) . ?
C3 C4 1.3735(18) . ?
C3 C19 1.4836(17) . ?
C4 C26 1.4826(17) . ?
C5 C6 1.3918(18) . ?
C5 C10 1.4009(18) . ?
C6 C7 1.3958(19) . ?
C7 C8 1.388(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.3805(19) . ?
C12 C17 1.4001(17) . ?
C12 C13 1.4055(17) . ?
C13 C14 1.3866(18) . ?
C14 C15 1.3930(18) . ?
C15 C16 1.3924(19) . ?
C16 C17 1.3878(18) . ?
C19 C20 1.3931(18) . ?
C19 C24 1.4023(18) . ?
C20 C21 1.3984(19) . ?
C21 C22 1.390(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.3805(18) . ?
C26 C27 1.3987(18) . ?
C26 C31 1.4013(18) . ?
C27 C28 1.3874(18) . ?
C28 C29 1.3925(19) . ?
C29 C30 1.3970(19) . ?
C30 C31 1.3863(18) . ?
C33 C34 1.5269(18) . ?
C34 C35 1.5232(18) . ?
C35 C36 1.522(2) . ?
C37 C38 1.5236(18) . ?
C38 C39 1.5291(19) . ?
C39 C40 1.519(2) . ?
C41 C42 1.523(2) . ?
C42 C43 1.530(2) . ?
C43 C44 1.507(2) . ?
C45 C46 1.5212(18) . ?
C46 C47 1.5310(19) . ?
C47 C48 1.521(2) . ?
C49 C51 1.378(3) 3_575 ?
C49 C50 1.380(3) . ?
C50 C51 1.381(3) . ?
C51 C49 1.378(3) 3_575 ?
C52 C53 1.381(2) . ?
C52 C54 1.384(2) 3_666 ?
C53 C54 1.383(2) . ?
C54 C52 1.384(2) 3_666 ?
