#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307974.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_4307974
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            'C52 H47 Cl2 Co O4 P S4'
_chemical_formula_weight         1024.94
_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                96.201(3)
_cell_angle_beta                 94.674(3)
_cell_angle_gamma                112.256(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6495(19)
_cell_length_b                   14.127(2)
_cell_length_c                   14.823(2)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      2.311
_cell_volume                     2415.5(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.937
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0543
_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)+(0.0641P)²+4.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                9372
_reflns_number_total             11220
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0624569-file006_10.cif
_cod_data_source_block
'[Co(PPh3)(S2C2(C6H4-p-OCH3)2)2].(ClCH2CH2Cl)_5b.(ClCH2CH2Cl)'
_cod_original_cell_volume        2415.6(6)
_cod_database_code               4307974
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 0.40112(3) 0.26869(3) 0.33026(2) 0.01245(10) Uani 1 1 d . . .
Cl1A Cl 0.21234(13) 0.46503(13) 0.90216(10) 0.0523(4) Uiso 0.805(2) 1 d PD A 1
Cl2A Cl 0.50656(16) 0.37953(13) 0.90552(12) 0.0588(4) Uiso 0.805(2) 1 d PD A 1
C51A C 0.3054(4) 0.4070(4) 0.9250(4) 0.0564(15) Uiso 0.805(2) 1 d PD A 1
H51A H 0.3306 0.4228 0.9919 0.068 Uiso 0.805(2) 1 calc PR A 1
H51B H 0.2612 0.3313 0.9104 0.068 Uiso 0.805(2) 1 calc PR A 1
C52A C 0.4083(3) 0.4316(4) 0.8800(3) 0.0437(11) Uiso 0.805(2) 1 d PD A 1
H52A H 0.4498 0.5078 0.8917 0.052 Uiso 0.805(2) 1 calc PR A 1
H52B H 0.3825 0.4122 0.8133 0.052 Uiso 0.805(2) 1 calc PR A 1
Cl1B Cl 0.2269(5) 0.4194(5) 0.9045(4) 0.0523(4) Uiso 0.195(2) 1 d PD A 2
Cl2B Cl 0.5516(7) 0.3775(6) 0.9029(5) 0.0588(4) Uiso 0.195(2) 1 d PD A 2
C51B C 0.3503(13) 0.3976(19) 0.9096(18) 0.0564(15) Uiso 0.195(2) 1 d PD A 2
H51C H 0.3480 0.3754 0.8436 0.068 Uiso 0.195(2) 1 calc PR A 2
H51D H 0.4065 0.4703 0.9206 0.068 Uiso 0.195(2) 1 calc PR A 2
C52B C 0.4245(10) 0.3497(15) 0.9459(13) 0.0437(11) Uiso 0.195(2) 1 d PD A 2
H52C H 0.3814 0.2737 0.9344 0.052 Uiso 0.195(2) 1 calc PR A 2
H52D H 0.4415 0.3710 1.0131 0.052 Uiso 0.195(2) 1 calc PR A 2
S1 S 0.48427(6) 0.28117(5) 0.46771(5) 0.01495(14) Uani 1 1 d . . .
S2 S 0.52581(6) 0.42237(5) 0.32274(5) 0.01489(14) Uani 1 1 d . . .
S3 S 0.29830(6) 0.29347(5) 0.21731(5) 0.01579(15) Uani 1 1 d . . .
S4 S 0.24672(6) 0.14356(5) 0.35602(5) 0.01505(14) Uani 1 1 d . . .
P1 P 0.48567(6) 0.17180(5) 0.27040(5) 0.01280(14) Uani 1 1 d . . .
O1 O 0.93575(19) 0.46964(18) 0.79387(15) 0.0274(5) Uani 1 1 d . . .
O2 O 1.03080(17) 0.82083(15) 0.44655(14) 0.0209(4) Uani 1 1 d . . .
O3 O -0.1715(2) 0.2221(2) -0.05695(16) 0.0322(5) Uani 1 1 d . . .
O4 O -0.29011(17) -0.20145(16) 0.26432(15) 0.0233(5) Uani 1 1 d . . .
C1 C 0.6087(2) 0.3913(2) 0.48287(19) 0.0138(5) Uani 1 1 d . . .
C2 C 0.6278(2) 0.4561(2) 0.41805(19) 0.0145(5) Uani 1 1 d . . .
C3 C 0.1608(2) 0.2012(2) 0.21072(19) 0.0149(5) Uani 1 1 d . . .
C4 C 0.1375(2) 0.1327(2) 0.27285(19) 0.0146(5) Uani 1 1 d . . .
C5 C 0.6910(2) 0.4085(2) 0.56632(19) 0.0144(5) Uani 1 1 d . . .
C6 C 0.6645(2) 0.4306(2) 0.65316(19) 0.0165(5) Uani 1 1 d . . .
H6 H 0.5908 0.4318 0.6592 0.020 Uiso 1 1 calc R . .
C7 C 0.7427(3) 0.4509(2) 0.7316(2) 0.0202(6) Uani 1 1 d . . .
H7 H 0.7228 0.4659 0.7903 0.024 Uiso 1 1 calc R . .
C8 C 0.8507(3) 0.4489(2) 0.7224(2) 0.0196(6) Uani 1 1 d . . .
C9 C 0.8781(3) 0.4253(2) 0.6360(2) 0.0201(6) Uani 1 1 d . . .
H9 H 0.9512 0.4226 0.6300 0.024 Uiso 1 1 calc R . .
C10 C 0.7994(2) 0.4059(2) 0.5589(2) 0.0181(6) Uani 1 1 d . . .
H10 H 0.8191 0.3905 0.5002 0.022 Uiso 1 1 calc R . .
C11 C 0.9155(3) 0.5054(3) 0.8823(2) 0.0369(8) Uani 1 1 d . . .
H11A H 0.8950 0.5653 0.8788 0.055 Uiso 1 1 calc R . .
H11B H 0.9854 0.5254 0.9261 0.055 Uiso 1 1 calc R . .
H11C H 0.8521 0.4500 0.9026 0.055 Uiso 1 1 calc R . .
C12 C 0.7313(2) 0.5533(2) 0.42371(19) 0.0145(5) Uani 1 1 d . . .
C13 C 0.7843(2) 0.5810(2) 0.3461(2) 0.0168(5) Uani 1 1 d . . .
H13 H 0.7513 0.5381 0.2888 0.020 Uiso 1 1 calc R . .
C14 C 0.8838(2) 0.6695(2) 0.3501(2) 0.0169(5) Uani 1 1 d . . .
H14 H 0.9182 0.6866 0.2962 0.020 Uiso 1 1 calc R . .
C15 C 0.9325(2) 0.7327(2) 0.4337(2) 0.0172(6) Uani 1 1 d . . .
C16 C 0.8794(2) 0.7078(2) 0.5116(2) 0.0180(6) Uani 1 1 d . . .
H16 H 0.9120 0.7515 0.5686 0.022 Uiso 1 1 calc R . .
C17 C 0.7801(2) 0.6202(2) 0.5069(2) 0.0172(6) Uani 1 1 d . . .
H17 H 0.7442 0.6050 0.5604 0.021 Uiso 1 1 calc R . .
C18 C 1.0915(3) 0.8443(2) 0.3691(2) 0.0245(7) Uani 1 1 d . . .
H18A H 1.1153 0.7879 0.3486 0.037 Uiso 1 1 calc R . .
H18B H 1.1598 0.9088 0.3863 0.037 Uiso 1 1 calc R . .
H18C H 1.0410 0.8522 0.3193 0.037 Uiso 1 1 calc R . .
C19 C 0.0741(2) 0.2043(2) 0.13838(19) 0.0159(5) Uani 1 1 d . . .
C20 C 0.0970(3) 0.2111(2) 0.0485(2) 0.0201(6) Uani 1 1 d . . .
H20 H 0.1689 0.2126 0.0328 0.024 Uiso 1 1 calc R . .
C21 C 0.0163(3) 0.2157(2) -0.0191(2) 0.0218(6) Uani 1 1 d . . .
H21 H 0.0327 0.2187 -0.0804 0.026 Uiso 1 1 calc R . .
C22 C -0.0877(3) 0.2160(2) 0.0036(2) 0.0232(6) Uani 1 1 d . . .
C23 C -0.1115(3) 0.2097(3) 0.0930(2) 0.0243(6) Uani 1 1 d . . .
H23 H -0.1828 0.2097 0.1087 0.029 Uiso 1 1 calc R . .
C24 C -0.0322(3) 0.2034(2) 0.1594(2) 0.0203(6) Uani 1 1 d . . .
H24 H -0.0500 0.1985 0.2202 0.024 Uiso 1 1 calc R . .
C25 C -0.1525(3) 0.2213(3) -0.1504(2) 0.0385(9) Uani 1 1 d . . .
H25A H -0.0819 0.2805 -0.1555 0.058 Uiso 1 1 calc R . .
H25B H -0.2181 0.2261 -0.1868 0.058 Uiso 1 1 calc R . .
H25C H -0.1445 0.1570 -0.1731 0.058 Uiso 1 1 calc R . .
C26 C 0.0250(2) 0.0462(2) 0.27281(19) 0.0150(5) Uani 1 1 d . . .
C27 C -0.0225(2) 0.0251(2) 0.35364(19) 0.0162(5) Uani 1 1 d . . .
H27 H 0.0179 0.0675 0.4097 0.019 Uiso 1 1 calc R . .
C28 C -0.1279(2) -0.0567(2) 0.3546(2) 0.0172(6) Uani 1 1 d . . .
H28 H -0.1586 -0.0693 0.4105 0.021 Uiso 1 1 calc R . .
C29 C -0.1876(2) -0.1196(2) 0.2725(2) 0.0182(6) Uani 1 1 d . . .
C30 C -0.1406(2) -0.0997(2) 0.1911(2) 0.0193(6) Uani 1 1 d . . .
H30 H -0.1806 -0.1426 0.1352 0.023 Uiso 1 1 calc R . .
C31 C -0.0365(2) -0.0185(2) 0.1911(2) 0.0177(6) Uani 1 1 d . . .
H31 H -0.0060 -0.0062 0.1350 0.021 Uiso 1 1 calc R . .
C32 C -0.3403(3) -0.2246(2) 0.3467(2) 0.0243(6) Uani 1 1 d . . .
H32A H -0.2877 -0.2403 0.3893 0.036 Uiso 1 1 calc R . .
H32B H -0.4138 -0.2846 0.3321 0.036 Uiso 1 1 calc R . .
H32C H -0.3535 -0.1649 0.3751 0.036 Uiso 1 1 calc R . .
C33 C 0.6426(2) 0.2274(2) 0.29434(19) 0.0154(5) Uani 1 1 d . . .
C34 C 0.7003(2) 0.1819(2) 0.3486(2) 0.0193(6) Uani 1 1 d . . .
H34 H 0.6573 0.1197 0.3706 0.023 Uiso 1 1 calc R . .
C35 C 0.8196(2) 0.2264(2) 0.3708(2) 0.0218(6) Uani 1 1 d . . .
H35 H 0.8576 0.1953 0.4084 0.026 Uiso 1 1 calc R . .
C36 C 0.8827(3) 0.3165(2) 0.3376(2) 0.0235(6) Uani 1 1 d . . .
H36 H 0.9641 0.3475 0.3529 0.028 Uiso 1 1 calc R . .
C37 C 0.8276(3) 0.3613(2) 0.2826(2) 0.0224(6) Uani 1 1 d . . .
H37 H 0.8714 0.4220 0.2590 0.027 Uiso 1 1 calc R . .
C38 C 0.7081(2) 0.3178(2) 0.2617(2) 0.0186(6) Uani 1 1 d . . .
H38 H 0.6707 0.3499 0.2248 0.022 Uiso 1 1 calc R . .
C39 C 0.4498(2) 0.1414(2) 0.14570(19) 0.0159(5) Uani 1 1 d . . .
C40 C 0.5318(3) 0.1665(2) 0.0850(2) 0.0228(6) Uani 1 1 d . . .
H40 H 0.6111 0.2031 0.1077 0.027 Uiso 1 1 calc R . .
C41 C 0.4965(3) 0.1375(3) -0.0088(2) 0.0298(7) Uani 1 1 d . . .
H41 H 0.5522 0.1553 -0.0501 0.036 Uiso 1 1 calc R . .
C42 C 0.3816(3) 0.0831(3) -0.0424(2) 0.0305(7) Uani 1 1 d . . .
H42 H 0.3584 0.0638 -0.1066 0.037 Uiso 1 1 calc R . .
C43 C 0.2998(3) 0.0567(3) 0.0177(2) 0.0260(7) Uani 1 1 d . . .
H43 H 0.2208 0.0186 -0.0054 0.031 Uiso 1 1 calc R . .
C44 C 0.3334(3) 0.0859(2) 0.1114(2) 0.0203(6) Uani 1 1 d . . .
H44 H 0.2772 0.0681 0.1523 0.024 Uiso 1 1 calc R . .
C45 C 0.4497(2) 0.0420(2) 0.30130(19) 0.0146(5) Uani 1 1 d . . .
C46 C 0.4677(3) -0.0317(2) 0.2405(2) 0.0215(6) Uani 1 1 d . . .
H46 H 0.4925 -0.0151 0.1833 0.026 Uiso 1 1 calc R . .
C47 C 0.4496(3) -0.1289(2) 0.2634(2) 0.0249(7) Uani 1 1 d . . .
H47 H 0.4629 -0.1782 0.2221 0.030 Uiso 1 1 calc R . .
C48 C 0.4122(3) -0.1542(2) 0.3459(2) 0.0224(6) Uani 1 1 d . . .
H48 H 0.3979 -0.2213 0.3607 0.027 Uiso 1 1 calc R . .
C49 C 0.3956(2) -0.0810(2) 0.4069(2) 0.0205(6) Uani 1 1 d . . .
H49 H 0.3707 -0.0980 0.4639 0.025 Uiso 1 1 calc R . .
C50 C 0.4153(2) 0.0170(2) 0.3852(2) 0.0173(6) Uani 1 1 d . . .
H50 H 0.4051 0.0671 0.4279 0.021 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
S2 Co1 S1 88.58(3) . . ?
S2 Co1 S3 85.67(3) . . ?
S1 Co1 S3 160.48(3) . . ?
S2 Co1 S4 161.56(3) . . ?
S1 Co1 S4 90.97(3) . . ?
S3 Co1 S4 88.67(3) . . ?
S2 Co1 P1 101.31(3) . . ?
S1 Co1 P1 92.81(3) . . ?
S3 Co1 P1 106.60(3) . . ?
S4 Co1 P1 97.12(3) . . ?
C52A C51A Cl1A 119.7(2) . . ?
C51A C52A Cl2A 120.8(2) . . ?
C52B C51B Cl1B 151.9(15) . . ?
C51B C52B Cl2B 116.1(7) . . ?
C1 S1 Co1 106.08(10) . . ?
C2 S2 Co1 106.62(10) . . ?
C3 S3 Co1 106.74(10) . . ?
C4 S4 Co1 106.69(10) . . ?
C33 P1 C39 106.56(13) . . ?
C33 P1 C45 102.04(13) . . ?
C39 P1 C45 100.98(13) . . ?
C33 P1 Co1 114.90(9) . . ?
C39 P1 Co1 111.85(9) . . ?
C45 P1 Co1 118.89(9) . . ?
C8 O1 C11 117.0(3) . . ?
C15 O2 C18 116.8(2) . . ?
C22 O3 C25 117.0(3) . . ?
C29 O4 C32 117.1(2) . . ?
C2 C1 C5 123.9(2) . . ?
C2 C1 S1 119.4(2) . . ?
C5 C1 S1 116.6(2) . . ?
C1 C2 C12 124.3(2) . . ?
C1 C2 S2 118.2(2) . . ?
C12 C2 S2 117.5(2) . . ?
C4 C3 C19 124.7(2) . . ?
C4 C3 S3 119.0(2) . . ?
C19 C3 S3 116.3(2) . . ?
C3 C4 C26 125.1(2) . . ?
C3 C4 S4 118.8(2) . . ?
C26 C4 S4 116.1(2) . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 C1 121.5(2) . . ?
C10 C5 C1 120.4(2) . . ?
C5 C6 C7 122.0(3) . . ?
C6 C7 C8 118.8(3) . . ?
O1 C8 C9 115.6(3) . . ?
O1 C8 C7 124.4(3) . . ?
C9 C8 C7 120.0(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C5 120.8(3) . . ?
C13 C12 C17 117.6(2) . . ?
C13 C12 C2 120.8(2) . . ?
C17 C12 C2 121.6(2) . . ?
C14 C13 C12 122.0(3) . . ?
C13 C14 C15 119.3(3) . . ?
O2 C15 C14 124.7(3) . . ?
O2 C15 C16 115.7(3) . . ?
C14 C15 C16 119.6(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C12 120.7(3) . . ?
C20 C19 C24 117.9(3) . . ?
C20 C19 C3 121.3(2) . . ?
C24 C19 C3 120.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
C22 C21 C20 119.7(3) . . ?
O3 C22 C21 124.4(3) . . ?
O3 C22 C23 116.0(3) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C19 121.0(3) . . ?
C27 C26 C31 117.7(2) . . ?
C27 C26 C4 121.4(2) . . ?
C31 C26 C4 120.9(2) . . ?
C26 C27 C28 121.9(3) . . ?
C29 C28 C27 119.4(3) . . ?
O4 C29 C28 125.1(3) . . ?
O4 C29 C30 115.6(3) . . ?
C28 C29 C30 119.3(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C26 120.9(3) . . ?
C38 C33 C34 118.3(3) . . ?
C38 C33 P1 121.1(2) . . ?
C34 C33 P1 120.6(2) . . ?
C35 C34 C33 121.1(3) . . ?
C36 C35 C34 119.5(3) . . ?
C37 C36 C35 120.3(3) . . ?
C36 C37 C38 120.2(3) . . ?
C37 C38 C33 120.6(3) . . ?
C40 C39 C44 119.5(3) . . ?
C40 C39 P1 123.7(2) . . ?
C44 C39 P1 116.7(2) . . ?
C41 C40 C39 119.6(3) . . ?
C42 C41 C40 120.7(3) . . ?
C41 C42 C43 119.9(3) . . ?
C44 C43 C42 120.2(3) . . ?
C43 C44 C39 120.1(3) . . ?
C50 C45 C46 119.1(3) . . ?
C50 C45 P1 122.7(2) . . ?
C46 C45 P1 117.9(2) . . ?
C47 C46 C45 120.3(3) . . ?
C48 C47 C46 120.3(3) . . ?
C47 C48 C49 119.6(3) . . ?
C48 C49 C50 120.5(3) . . ?
C45 C50 C49 120.2(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 S2 2.1682(8) . ?
Co1 S1 2.1728(8) . ?
Co1 S3 2.1758(8) . ?
Co1 S4 2.1766(8) . ?
Co1 P1 2.1923(8) . ?
Cl1A C51A 1.7026(10) . ?
Cl2A C52A 1.7052(10) . ?
C51A C52A 1.4520(10) . ?
Cl1B C51B 1.6999(11) . ?
Cl2B C52B 1.6998(11) . ?
C51B C52B 1.4501(10) . ?
S1 C1 1.720(3) . ?
S2 C2 1.726(3) . ?
S3 C3 1.721(3) . ?
S4 C4 1.725(3) . ?
P1 C33 1.824(3) . ?
P1 C39 1.831(3) . ?
P1 C45 1.834(3) . ?
O1 C8 1.369(3) . ?
O1 C11 1.432(4) . ?
O2 C15 1.367(3) . ?
O2 C18 1.432(4) . ?
O3 C22 1.367(4) . ?
O3 C25 1.425(4) . ?
O4 C29 1.357(3) . ?
O4 C32 1.434(4) . ?
C1 C2 1.371(4) . ?
C1 C5 1.485(4) . ?
C2 C12 1.484(4) . ?
C3 C4 1.375(4) . ?
C3 C19 1.486(4) . ?
C4 C26 1.484(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.399(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.383(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.379(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.401(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.380(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.406(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.396(4) . ?
C29 C30 1.397(4) . ?
C30 C31 1.380(4) . ?
C33 C38 1.396(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.390(4) . ?
C36 C37 1.380(5) . ?
C37 C38 1.392(4) . ?
C39 C40 1.397(4) . ?
C39 C44 1.400(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.380(5) . ?
C42 C43 1.390(5) . ?
C43 C44 1.388(4) . ?
C45 C50 1.388(4) . ?
C45 C46 1.399(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.380(5) . ?
C48 C49 1.387(4) . ?
C49 C50 1.390(4) . ?
