#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:33:56 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179335 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323243.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_4323243
loop_
_publ_author_name
'Rema Devy'
'Jagadese J. Vittal'
'Philip A. W. Dean'
_publ_contact_author
; 
     Dr. Jagadese J. Vittal
     Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
;
_publ_contact_author_email       chmjjv@.nus.sg
_publ_contact_author_fax         '(65) 779 1691'
_publ_contact_author_phone       '(65) 874 2975'
_publ_section_title
;
 Synthesis and Stereochemistry of Homoleptic Transition Metal Thiobenzoate
 Complexes, (Ph4P)[M(SC{O}Ph)3] (M = Mn, Co, and Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6939
_journal_page_last               6941
_journal_paper_doi               10.1021/ic980394j
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_sum            'C45 H35 Co O3 P S3'
_chemical_formula_weight         809.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           'trigonal (hexagonal setting)'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.2775(2)
_cell_length_b                   13.2775(2)
_cell_length_c                   19.8742(5)
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.05
_cell_volume                     3034.26(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6117
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       'triangular rods, cut'
_exptl_crystal_F_000             1257
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+1.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0855
_refine_ls_wR_factor_obs         0.0795
_reflns_number_observed          2371
_reflns_number_total             2798
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980394j_3.cif
_cod_data_source_block           jj7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.8478P] 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^)+(0.0278P)^2^+1.8478P] 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        3034.3(1)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4323243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Co1 Co 0.0000 0.0000 0.45325(5) 0.0755(3) Uani 1 d S .
S1 S 0.19148(15) 0.1262(2) 0.50553(8) 0.1059(6) Uani 1 d . .
O1 O 0.1050(3) 0.1563(3) 0.39777(15) 0.0771(9) Uani 1 d . .
C1 C 0.1874(4) 0.2032(4) 0.4379(2) 0.0692(11) Uani 1 d . .
C2 C 0.2787(4) 0.3267(5) 0.4273(2) 0.0769(12) Uani 1 d D .
C3 C 0.2791(5) 0.3812(5) 0.3695(4) 0.104(2) Uani 1 d D .
H3 H 0.2218(5) 0.3404(5) 0.3375(4) 0.125 Uiso 1 calc R .
C4 C 0.3639(7) 0.4979(7) 0.3566(4) 0.134(2) Uani 1 d D .
H4 H 0.3667(7) 0.5331(7) 0.3157(4) 0.161 Uiso 1 calc R .
C5 C 0.4438(8) 0.5583(8) 0.4080(4) 0.141(3) Uani 1 d D .
H5 H 0.4960(8) 0.6374(8) 0.4031(4) 0.169 Uiso 1 calc R .
C6 C 0.4458(7) 0.5022(7) 0.4655(4) 0.160(4) Uani 1 d D .
H6 H 0.5035(7) 0.5409(7) 0.4976(4) 0.192 Uiso 1 calc R .
C7 C 0.3602(6) 0.3862(6) 0.4753(3) 0.126(3) Uani 1 d D .
H7 H 0.3589(6) 0.3491(6) 0.5153(3) 0.151 Uiso 1 calc R .
P1 P 0.3333 0.6667 0.68599(7) 0.0558(4) Uani 1 d S .
C11 C 0.4603(3) 0.6658(4) 0.6563(2) 0.0612(9) Uani 1 d D .
C12 C 0.5285(4) 0.7391(4) 0.6062(3) 0.0796(14) Uani 1 d D .
H12 H 0.5080(4) 0.7902(4) 0.5869(3) 0.096 Uiso 1 calc R .
C13 C 0.6274(4) 0.7390(5) 0.5836(3) 0.093(2) Uani 1 d D .
H13 H 0.6739(4) 0.7908(5) 0.5504(3) 0.112 Uiso 1 calc R .
C14 C 0.6551(4) 0.6619(5) 0.6109(3) 0.0850(13) Uani 1 d D .
H14 H 0.7206(4) 0.6601(5) 0.5960(3) 0.102 Uiso 1 calc R .
C15 C 0.5884(6) 0.5887(7) 0.6589(3) 0.121(3) Uani 1 d D .
H15 H 0.6071(6) 0.5351(7) 0.6763(3) 0.145 Uiso 1 calc R .
C16 C 0.4919(5) 0.5909(6) 0.6834(3) 0.111(2) Uani 1 d D .
H16 H 0.4485(5) 0.5414(6) 0.7183(3) 0.133 Uiso 1 calc R .
C21 C 0.3333 0.6667 0.7769(2) 0.0600(13) Uiso 1 d SG .
C22 C 0.3925(7) 0.6269(8) 0.8164(3) 0.075(3) Uiso 0.33 d PG .
H22 H 0.4424(10) 0.6054(13) 0.7965(4) 0.090 Uiso 0.33 calc PR -1
C23 C 0.3773(9) 0.6191(12) 0.8858(3) 0.101(4) Uiso 0.33 d PG .
H23 H 0.4169(14) 0.5925(17) 0.9123(4) 0.121 Uiso 0.33 calc PR -2
C24 C 0.3028(8) 0.6512(10) 0.9156(2) 0.077(4) Uiso 0.33 d PG .
H24 H 0.2926(10) 0.6460(14) 0.9620(2) 0.093 Uiso 0.33 calc PR -3
C25 C 0.2436(8) 0.6910(10) 0.8761(3) 0.109(6) Uiso 0.33 d PG .
H25 H 0.1937(11) 0.7125(14) 0.8960(4) 0.131 Uiso 0.33 calc PR -4
C26 C 0.2588(6) 0.6988(8) 0.8067(3) 0.074(3) Uiso 0.33 d PG .
H26 H 0.2192(10) 0.7254(13) 0.7802(4) 0.089 Uiso 0.33 calc PR -5
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'
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
Co1 Co1 O1 0.0(100) 2 2 ?
Co1 Co1 O1 0.0(100) 2 3 ?
O1 Co1 O1 95.82(12) 2 3 ?
Co1 Co1 O1 0.0(100) 2 . ?
O1 Co1 O1 95.82(12) 2 . ?
O1 Co1 O1 95.82(12) 3 . ?
Co1 Co1 S1 0.0(100) 2 . ?
O1 Co1 S1 159.99(8) 2 . ?
O1 Co1 S1 95.95(8) 3 . ?
O1 Co1 S1 66.91(8) . . ?
Co1 Co1 S1 0.0(100) 2 3 ?
O1 Co1 S1 95.95(8) 2 3 ?
O1 Co1 S1 66.91(8) 3 3 ?
O1 Co1 S1 159.99(8) . 3 ?
S1 Co1 S1 103.54(6) . 3 ?
Co1 Co1 S1 0.0(100) 2 2 ?
O1 Co1 S1 66.91(8) 2 2 ?
O1 Co1 S1 159.99(8) 3 2 ?
O1 Co1 S1 95.95(8) . 2 ?
S1 Co1 S1 103.54(6) . 2 ?
S1 Co1 S1 103.54(6) 3 2 ?
C1 S1 Co1 75.2(2) . 2 ?
C1 S1 Co1 75.2(2) . . ?
Co1 S1 Co1 0.00(4) 2 . ?
C1 O1 Co1 98.0(3) . 2 ?
C1 O1 Co1 98.0(3) . . ?
Co1 O1 Co1 0.00(4) 2 . ?
O1 C1 C2 119.3(4) . . ?
O1 C1 S1 119.3(4) . . ?
C2 C1 S1 121.3(3) . . ?
C3 C2 C7 119.7(6) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 120.9(5) . . ?
C2 C3 C4 121.9(7) . . ?
C5 C4 C3 117.1(7) . . ?
C6 C5 C4 120.7(8) . . ?
C5 C6 C7 119.3(8) . . ?
C2 C7 C6 120.9(7) . . ?
C11 P1 C11 109.70(13) 2_665 3_565 ?
C11 P1 C11 109.70(13) 2_665 . ?
C11 P1 C11 109.70(13) 3_565 . ?
C11 P1 C21 109.24(13) 2_665 . ?
C11 P1 C21 109.24(13) 3_565 . ?
C11 P1 C21 109.24(13) . . ?
C11 P1 C21 109.24(13) 2_665 3_565 ?
C11 P1 C21 109.24(13) 3_565 3_565 ?
C11 P1 C21 109.24(13) . 3_565 ?
C21 P1 C21 0.0 . 3_565 ?
C16 C11 C12 118.0(4) . . ?
C16 C11 P1 120.4(3) . . ?
C12 C11 P1 121.7(3) . . ?
C11 C12 C13 121.6(4) . . ?
C14 C13 C12 118.9(5) . . ?
C15 C14 C13 120.1(5) . . ?
C14 C15 C16 121.4(5) . . ?
C11 C16 C15 119.9(5) . . ?
C21 C21 C22 130.2(100) 3_565 2_665 ?
C21 C21 C22 97.0(100) 3_565 3_565 ?
C22 C21 C22 91.1 2_665 3_565 ?
C21 C21 C22 39.9(100) 3_565 . ?
C22 C21 C22 91.1(5) 2_665 . ?
C22 C21 C22 91.1(5) 3_565 . ?
C21 C21 C26 143.1(100) 3_565 . ?
C22 C21 C26 57.4(5) 2_665 . ?
C22 C21 C26 46.8(5) 3_565 . ?
C22 C21 C26 120.0 . . ?
C21 C21 C26 88.1(100) 3_565 3_565 ?
C22 C21 C26 46.8(3) 2_665 3_565 ?
C22 C21 C26 120.0(3) 3_565 3_565 ?
C22 C21 C26 57.4(6) . 3_565 ?
C26 C21 C26 103.2(6) . 3_565 ?
C21 C21 C26 39.9(100) 3_565 2_665 ?
C22 C21 C26 120.0(3) 2_665 2_665 ?
C22 C21 C26 57.4(3) 3_565 2_665 ?
C22 C21 C26 46.8(5) . 2_665 ?
C26 C21 C26 103.2(6) . 2_665 ?
C26 C21 C26 103.15(5) 3_565 2_665 ?
C21 C21 P1 90.0(3) 3_565 . ?
C22 C21 P1 124.5(2) 2_665 . ?
C22 C21 P1 124.5(2) 3_565 . ?
C22 C21 P1 124.5(2) . . ?
C26 C21 P1 115.2(2) . . ?
C26 C21 P1 115.2(2) 3_565 . ?
C26 C21 P1 115.2(3) 2_665 . ?
C26 C22 C26 126.3(3) 2_665 3_565 ?
C26 C22 C21 66.6(6) 2_665 3_565 ?
C26 C22 C21 61.3(6) 3_565 3_565 ?
C26 C22 C21 66.6(6) 2_665 . ?
C26 C22 C21 61.3(6) 3_565 . ?
C21 C22 C21 0.0(3) 3_565 . ?
C26 C22 C23 93.08(10) 2_665 . ?
C26 C22 C23 101.33(12) 3_565 . ?
C21 C22 C23 120.0 3_565 . ?
C21 C22 C23 120.0 . . ?
C26 C22 C25 59.0(6) 2_665 2_665 ?
C26 C22 C25 127.0(5) 3_565 2_665 ?
C21 C22 C25 107.9(7) 3_565 2_665 ?
C21 C22 C25 107.9(7) . 2_665 ?
C23 C22 C25 35.1(5) . 2_665 ?
C26 C22 C25 127.2(5) 2_665 3_565 ?
C26 C22 C25 46.7(4) 3_565 3_565 ?
C21 C22 C25 92.4(7) 3_565 3_565 ?
C21 C22 C25 92.4(7) . 3_565 ?
C23 C22 C25 55.0(3) . 3_565 ?
C25 C22 C25 86.0(5) 2_665 3_565 ?
C26 C22 C22 39.6(6) 2_665 3_565 ?
C26 C22 C22 90.8(6) 3_565 3_565 ?
C21 C22 C22 44.43(14) 3_565 3_565 ?
C21 C22 C22 44.43(14) . 3_565 ?
C23 C22 C22 83.4 . 3_565 ?
C25 C22 C22 63.5(7) 2_665 3_565 ?
C25 C22 C22 91.1(6) 3_565 3_565 ?
C26 C22 C22 98.4(6) 2_665 2_665 ?
C26 C22 C22 31.8(6) 3_565 2_665 ?
C21 C22 C22 44.43(14) 3_565 2_665 ?
C21 C22 C22 44.43(14) . 2_665 ?
C23 C22 C22 89.2 . 2_665 ?
C25 C22 C22 101.7(5) 2_665 2_665 ?
C25 C22 C22 48.0(6) 3_565 2_665 ?
C22 C22 C22 60.0 3_565 2_665 ?
C25 C23 C24 98.5(21) 2_665 2_665 ?
C25 C23 C22 84.2(3) 2_665 . ?
C24 C23 C22 133.2(7) 2_665 . ?
C25 C23 C24 82.7(11) 2_665 . ?
C24 C23 C24 19.6(10) 2_665 . ?
C22 C23 C24 120.0 . . ?
C25 C23 C24 107.3(15) 2_665 3_565 ?
C24 C23 C24 18.6(9) 2_665 3_565 ?
C22 C23 C24 116.6(4) . 3_565 ?
C24 C23 C24 25.1(6) . 3_565 ?
C25 C23 C25 144.1(10) 2_665 3_565 ?
C24 C23 C25 71.5(19) 2_665 3_565 ?
C22 C23 C25 79.3(2) . 3_565 ?
C24 C23 C25 78.4(8) . 3_565 ?
C24 C23 C25 54.9(8) 3_565 3_565 ?
C25 C23 C26 48.22(15) 2_665 2_665 ?
C24 C23 C26 119.3(13) 2_665 2_665 ?
C22 C23 C26 37.3(3) . 2_665 ?
C24 C23 C26 100.0(5) . 2_665 ?
C24 C23 C26 112.7(6) 3_565 2_665 ?
C25 C23 C26 105.6(3) 3_565 2_665 ?
C25 C23 C23 60.8(13) 2_665 3_565 ?
C24 C23 C23 49.0(9) 2_665 3_565 ?
C22 C23 C23 96.2 . 3_565 ?
C24 C23 C23 29.5(2) . 3_565 ?
C24 C23 C23 49.0(6) 3_565 3_565 ?
C25 C23 C23 89.4(10) 3_565 3_565 ?
C26 C23 C23 70.7(5) 2_665 3_565 ?
C25 C23 C23 119.3(13) 2_665 2_665 ?
C24 C23 C23 48.2(10) 2_665 2_665 ?
C22 C23 C23 89.78(6) . 2_665 ?
C24 C23 C23 49.6(4) . 2_665 ?
C24 C23 C23 29.6(2) 3_565 2_665 ?
C25 C23 C23 30.2(10) 3_565 2_665 ?
C26 C23 C23 99.5(4) 2_665 2_665 ?
C23 C23 C23 60.0 3_565 2_665 ?
C24 C24 C24 60.0 2_665 3_565 ?
C24 C24 C23 132.7(17) 2_665 3_565 ?
C24 C24 C23 130.1(16) 3_565 3_565 ?
C24 C24 C25 138.9(11) 2_665 . ?
C24 C24 C25 95.0(17) 3_565 . ?
C23 C24 C25 40.7(10) 3_565 . ?
C24 C24 C23 30.4(11) 2_665 . ?
C24 C24 C23 78.7(19) 3_565 . ?
C23 C24 C23 102.4(9) 3_565 . ?
C25 C24 C23 120.0 . . ?
C24 C24 C23 76.2(18) 2_665 2_665 ?
C24 C24 C23 28.7(12) 3_565 2_665 ?
C23 C24 C23 101.4(4) 3_565 2_665 ?
C25 C24 C23 69.4(6) . 2_665 ?
C23 C24 C23 81.4(7) . 2_665 ?
C24 C24 C25 62.2(14) 2_665 2_665 ?
C24 C24 C25 113.4(12) 3_565 2_665 ?
C23 C24 C25 74.6(12) 3_565 2_665 ?
C25 C24 C25 108.1(5) . 2_665 ?
C23 C24 C25 35.5(8) . 2_665 ?
C23 C24 C25 108.3(5) 2_665 2_665 ?
C24 C24 C25 49.4(12) 2_665 3_565 ?
C24 C24 C25 28.9(8) 3_565 3_565 ?
C23 C24 C25 113.4(6) 3_565 3_565 ?
C25 C24 C25 92.4(6) . 3_565 ?
C23 C24 C25 55.5(7) . 3_565 ?
C23 C24 C25 27.6(6) 2_665 3_565 ?
C25 C24 C25 87.16(12) 2_665 3_565 ?
C23 C25 C24 40.8(6) 3_565 . ?
C23 C25 C26 102.3(3) 3_565 . ?
C24 C25 C26 120.0 . . ?
C23 C25 C24 61.8(8) 3_565 3_565 ?
C24 C25 C24 22.8(6) . 3_565 ?
C26 C25 C24 113.7(3) . 3_565 ?
C23 C25 C22 60.7(5) 3_565 3_565 ?
C24 C25 C22 91.0(4) . 3_565 ?
C26 C25 C22 42.9(2) . 3_565 ?
C24 C25 C22 99.7(7) 3_565 3_565 ?
C23 C25 C23 89.0(12) 3_565 2_665 ?
C24 C25 C23 55.7(6) . 2_665 ?
C26 C25 C23 89.74(7) . 2_665 ?
C24 C25 C23 33.8(7) 3_565 2_665 ?
C22 C25 C23 98.6(5) 3_565 2_665 ?
C23 C25 C24 45.1(10) 3_565 2_665 ?
C24 C25 C24 12.2(4) . 2_665 ?
C26 C25 C24 109.4(2) . 2_665 ?
C24 C25 C24 17.2(4) 3_565 2_665 ?
C22 C25 C24 85.8(6) 3_565 2_665 ?
C23 C25 C24 46.1(4) 2_665 2_665 ?
C23 C25 C22 102.4(8) 3_565 2_665 ?
C24 C25 C22 90.8(4) . 2_665 ?
C26 C25 C22 44.4(2) . 2_665 ?
C24 C25 C22 74.8(6) 3_565 2_665 ?
C22 C25 C22 68.5(2) 3_565 2_665 ?
C23 C25 C22 45.7(2) 2_665 2_665 ?
C24 C25 C22 78.6(5) 2_665 2_665 ?
C22 C26 C22 108.5(4) 3_565 2_665 ?
C22 C26 C25 78.0(2) 3_565 . ?
C22 C26 C25 88.88(6) 2_665 . ?
C22 C26 C21 66.6(6) 3_565 . ?
C22 C26 C21 61.3(5) 2_665 . ?
C25 C26 C21 120.0 . . ?
C22 C26 C21 66.6(6) 3_565 3_565 ?
C22 C26 C21 61.3(5) 2_665 3_565 ?
C25 C26 C21 120.0 . 3_565 ?
C21 C26 C21 0.0(3) . 3_565 ?
C22 C26 C23 49.7(4) 3_565 3_565 ?
C22 C26 C23 91.6(5) 2_665 3_565 ?
C25 C26 C23 29.5(5) . 3_565 ?
C21 C26 C23 96.2(5) . 3_565 ?
C21 C26 C23 96.2(5) 3_565 3_565 ?
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 Co1 0.000(2) 2 ?
Co1 O1 2.139(3) 2 ?
Co1 O1 2.139(3) 3 ?
Co1 O1 2.139(3) . ?
Co1 S1 2.468(2) . ?
Co1 S1 2.468(2) 3 ?
Co1 S1 2.468(2) 2 ?
S1 C1 1.706(5) . ?
S1 Co1 2.468(2) 2 ?
O1 C1 1.241(5) . ?
O1 Co1 2.139(3) 2 ?
C1 C2 1.488(7) . ?
C2 C3 1.355(8) . ?
C2 C7 1.361(7) . ?
C3 C4 1.411(9) . ?
C4 C5 1.400(10) . ?
C5 C6 1.371(10) . ?
C6 C7 1.397(9) . ?
P1 C11 1.792(4) 2_665 ?
P1 C11 1.792(4) 3_565 ?
P1 C11 1.792(4) . ?
P1 C21 1.806(4) . ?
P1 C21 1.806(4) 3_565 ?
C11 C16 1.369(6) . ?
C11 C12 1.370(6) . ?
C12 C13 1.389(7) . ?
C13 C14 1.362(7) . ?
C14 C15 1.334(8) . ?
C15 C16 1.384(7) . ?
C21 C21 0.000(8) 3_565 ?
C21 C22 1.390(9) 2_665 ?
C21 C22 1.390(7) 3_565 ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C21 C26 1.390(8) 3_565 ?
C21 C26 1.390(8) 2_665 ?
C22 C26 1.104(10) 2_665 ?
C22 C26 1.335(8) 3_565 ?
C22 C21 1.39 3_565 ?
C22 C23 1.39 . ?
C22 C25 1.586(13) 2_665 ?
C22 C25 1.908(13) 3_565 ?
C22 C22 1.985(13) 3_565 ?
C22 C22 1.985(15) 2_665 ?
C23 C25 0.92(2) 2_665 ?
C23 C24 0.918(12) 2_665 ?
C23 C24 1.39 . ?
C23 C24 1.40(2) 3_565 ?
C23 C25 1.591(15) 3_565 ?
C23 C26 1.821(5) 2_665 ?
C23 C23 1.82(2) 3_565 ?
C23 C23 1.82(2) 2_665 ?
C24 C24 0.61(2) 2_665 ?
C24 C24 0.61(2) 3_565 ?
C24 C23 0.918(10) 3_565 ?
C24 C25 1.39 . ?
C24 C23 1.40(2) 2_665 ?
C24 C25 1.565(14) 2_665 ?
C24 C25 1.891(13) 3_565 ?
C25 C23 0.92(2) 3_565 ?
C25 C26 1.39 . ?
C25 C24 1.56(2) 3_565 ?
C25 C22 1.586(7) 3_565 ?
C25 C23 1.591(14) 2_665 ?
C25 C24 1.891(14) 2_665 ?
C25 C22 1.908(6) 2_665 ?
C26 C22 1.104(9) 3_565 ?
C26 C22 1.335(8) 2_665 ?
C26 C21 1.39 3_565 ?
C26 C23 1.821(8) 3_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Co1 S1 C1 104.9(1000) 2 . . . ?
O1 Co1 S1 C1 -28.2(4) 2 . . . ?
O1 Co1 S1 C1 97.6(2) 3 . . . ?
O1 Co1 S1 C1 3.8(2) . . . . ?
S1 Co1 S1 C1 165.2(2) 3 . . . ?
S1 Co1 S1 C1 -87.0(2) 2 . . . ?
Co1 Co1 S1 Co1 0.0(307) 2 . . 2 ?
O1 Co1 S1 Co1 -125.8(1000) 2 . . 2 ?
O1 Co1 S1 Co1 -38.2(1000) 3 . . 2 ?
O1 Co1 S1 Co1 -102.0(1000) . . . 2 ?
S1 Co1 S1 Co1 63.7(1000) 3 . . 2 ?
S1 Co1 S1 Co1 140.4(1000) 2 . . 2 ?
Co1 Co1 O1 C1 -111.5(1000) 2 . . . ?
O1 Co1 O1 C1 164.5(3) 2 . . . ?
O1 Co1 O1 C1 -99.1(3) 3 . . . ?
S1 Co1 O1 C1 -5.0(2) . . . . ?
S1 Co1 O1 C1 -69.8(4) 3 . . . ?
S1 Co1 O1 C1 97.2(3) 2 . . . ?
Co1 Co1 O1 Co1 0.0(312) 2 . . 2 ?
O1 Co1 O1 Co1 -84.1(1000) 2 . . 2 ?
O1 Co1 O1 Co1 12.5(1000) 3 . . 2 ?
S1 Co1 O1 Co1 106.4(1000) . . . 2 ?
S1 Co1 O1 Co1 41.7(1000) 3 . . 2 ?
S1 Co1 O1 Co1 -151.3(1000) 2 . . 2 ?
Co1 O1 C1 C2 -170.2(3) 2 . . . ?
Co1 O1 C1 C2 -170.2(3) . . . . ?
Co1 O1 C1 S1 7.7(4) 2 . . . ?
Co1 O1 C1 S1 7.7(4) . . . . ?
Co1 S1 C1 O1 -6.8(3) 2 . . . ?
Co1 S1 C1 O1 -6.8(3) . . . . ?
Co1 S1 C1 C2 171.1(4) 2 . . . ?
Co1 S1 C1 C2 171.1(4) . . . . ?
O1 C1 C2 C3 -8.8(6) . . . . ?
S1 C1 C2 C3 173.3(4) . . . . ?
O1 C1 C2 C7 169.8(5) . . . . ?
S1 C1 C2 C7 -8.1(7) . . . . ?
C7 C2 C3 C4 1.7(9) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C2 C3 C4 C5 -4.2(10) . . . . ?
C3 C4 C5 C6 6.4(12) . . . . ?
C4 C5 C6 C7 -6.0(12) . . . . ?
C3 C2 C7 C6 -1.2(10) . . . . ?
C1 C2 C7 C6 -179.9(6) . . . . ?
C5 C6 C7 C2 3.4(12) . . . . ?
