#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547844.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_1547844
loop_
_publ_author_name
'Sakiyama, Hiroshi'
'Sudo, Reiji'
'Abiko, Takaaki'
'Yoshioka, Daisuke'
'Mitsuhashi, Ryoji'
'Omote, Masataka'
'Mikuriya, Masahiro'
'Yoshitake, Megumi'
'Koikawa, Masayuki'
_publ_section_title
;
 Magneto-structural correlation of hexakis-dmso cobalt( <scp>ii</scp> )
 complex
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              16306
_journal_page_last               16314
_journal_paper_doi               10.1039/C7DT03269B
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H36 Co O6 S6, 2(C24 H20 B)'
_chemical_formula_sum            'C60 H76 B2 Co O6 S6'
_chemical_formula_weight         1166.11
_chemical_name_systematic        '[Co(dmso)6](BPh4)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                62.0810(10)
_cell_angle_beta                 62.8030(10)
_cell_angle_gamma                89.8700(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7254(10)
_cell_length_b                   12.9133(11)
_cell_length_c                   12.9402(10)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.97
_cell_volume                     1609.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10714
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             7544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03269b2.cif
_cod_data_source_block           HS12161m_0m
_cod_database_code               1547844
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 1.0000 0.0660(2) Uani 1 2 d S . P A .
O1 O 0.61121(18) 0.58644(19) 0.78906(19) 0.0815(6) Uani 1 1 d . . . . .
S1 S 0.62972(19) 0.50990(17) 0.72118(16) 0.0809(8) Uani 0.766(11) 1 d D . P A 1
C1 C 0.5522(11) 0.5573(15) 0.6320(13) 0.189(6) Uani 0.766(11) 1 d D . P A 1
H1 H 0.5604 0.5130 0.5876 0.284 Uiso 0.766(11) 1 calc R U P A 1
H1A H 0.4670 0.5422 0.6946 0.284 Uiso 0.766(11) 1 calc R U P A 1
H1B H 0.5867 0.6428 0.5648 0.284 Uiso 0.766(11) 1 calc R U P A 1
C2 C 0.7770(7) 0.5931(14) 0.5752(10) 0.202(7) Uani 0.766(11) 1 d D . P A 1
H2 H 0.8003 0.5548 0.5228 0.303 Uiso 0.766(11) 1 calc R U P A 1
H2A H 0.7759 0.6747 0.5206 0.303 Uiso 0.766(11) 1 calc R U P A 1
H2B H 0.8350 0.5951 0.6027 0.303 Uiso 0.766(11) 1 calc R U P A 1
S1B S 0.6576(12) 0.576(3) 0.681(2) 0.220(7) Uani 0.234(11) 1 d D . P A 2
C1B C 0.791(3) 0.543(3) 0.613(4) 0.169(17) Uani 0.234(11) 1 d D . P A 2
H1C H 0.8033 0.5406 0.5357 0.253 Uiso 0.234(11) 1 calc R U P A 2
H1D H 0.8563 0.6051 0.5852 0.253 Uiso 0.234(11) 1 calc R U P A 2
H1E H 0.7885 0.4658 0.6803 0.253 Uiso 0.234(11) 1 calc R U P A 2
C2B C 0.5470(14) 0.538(2) 0.6493(18) 0.085(9) Uani 0.234(11) 1 d D . P A 2
H2C H 0.5866 0.5319 0.5699 0.128 Uiso 0.234(11) 1 calc R U P A 2
H2D H 0.4892 0.4619 0.7267 0.128 Uiso 0.234(11) 1 calc R U P A 2
H2E H 0.5047 0.6006 0.6342 0.128 Uiso 0.234(11) 1 calc R U P A 2
O2 O 0.5897(3) 0.3647(2) 1.0155(3) 0.1118(8) Uani 1 1 d . . . . .
S2 S 0.50912(14) 0.23083(10) 1.10938(13) 0.0781(6) Uani 0.663(4) 1 d D . P A 3
C3 C 0.521(2) 0.1760(17) 1.2540(17) 0.265(12) Uani 0.663(4) 1 d D . P A 3
H3 H 0.4737 0.0926 1.3187 0.398 Uiso 0.663(4) 1 calc R U P A 3
H3A H 0.6056 0.1813 1.2283 0.398 Uiso 0.663(4) 1 calc R U P A 3
H3B H 0.4910 0.2238 1.2944 0.398 Uiso 0.663(4) 1 calc R U P A 3
C4 C 0.5993(13) 0.1506(11) 1.0414(17) 0.202(9) Uani 0.663(4) 1 d D . P A 3
H4 H 0.5545 0.0665 1.0951 0.304 Uiso 0.663(4) 1 calc R U P A 3
H4A H 0.6191 0.1843 0.9490 0.304 Uiso 0.663(4) 1 calc R U P A 3
H4B H 0.6736 0.1572 1.0430 0.304 Uiso 0.663(4) 1 calc R U P A 3
S2B S 0.6115(4) 0.2421(3) 1.0759(4) 0.1216(17) Uani 0.337(4) 1 d D . P A 4
C3B C 0.5515(17) 0.1774(16) 1.014(3) 0.123(7) Uani 0.337(4) 1 d . . P A 4
H3C H 0.5587 0.0956 1.0443 0.184 Uiso 0.337(4) 1 calc R U P A 4
H3D H 0.4667 0.1766 1.0472 0.184 Uiso 0.337(4) 1 calc R U P A 4
H3E H 0.5966 0.2249 0.9157 0.184 Uiso 0.337(4) 1 calc R U P A 4
C4B C 0.488(3) 0.1771(15) 1.2523(15) 0.152(10) Uani 0.337(4) 1 d D . P A 4
H4C H 0.4896 0.0955 1.3069 0.227 Uiso 0.337(4) 1 calc R U P A 4
H4D H 0.5000 0.2255 1.2863 0.227 Uiso 0.337(4) 1 calc R U P A 4
H4E H 0.4110 0.1761 1.2569 0.227 Uiso 0.337(4) 1 calc R U P A 4
O3 O 0.63074(19) 0.5946(2) 1.0003(2) 0.1110(8) Uani 1 1 d . . . . .
S3 S 0.76654(9) 0.60503(10) 0.90306(10) 0.0812(4) Uani 0.759(3) 1 d D U P A 5
C5 C 0.8308(12) 0.7580(10) 0.8055(13) 0.204(6) Uani 0.759(3) 1 d D U P A 5
H5 H 0.9160 0.7753 0.7408 0.306 Uiso 0.759(3) 1 calc R U P A 5
H5A H 0.7893 0.7970 0.7577 0.306 Uiso 0.759(3) 1 calc R U P A 5
H5B H 0.8235 0.7882 0.8630 0.306 Uiso 0.759(3) 1 calc R U P A 5
C6 C 0.8399(11) 0.5844(11) 0.9937(13) 0.181(5) Uani 0.759(3) 1 d D U P A 5
H6 H 0.9244 0.5898 0.9390 0.271 Uiso 0.759(3) 1 calc R U P A 5
H6A H 0.8349 0.6463 1.0158 0.271 Uiso 0.759(3) 1 calc R U P A 5
H6B H 0.8007 0.5057 1.0763 0.271 Uiso 0.759(3) 1 calc R U P A 5
S3B S 0.7522(3) 0.6649(3) 0.9695(4) 0.0844(14) Uani 0.241(3) 1 d . . P A 6
C6B C 0.8274(19) 0.7509(17) 0.772(2) 0.064(4) Uani 0.241(3) 1 d . . P A 6
H6C H 0.9071 0.8025 0.7291 0.096 Uiso 0.241(3) 1 calc R U P A 6
H6D H 0.8352 0.6931 0.7440 0.096 Uiso 0.241(3) 1 calc R U P A 6
H6E H 0.7768 0.7997 0.7460 0.096 Uiso 0.241(3) 1 calc R U P A 6
C5B C 0.813(3) 0.5249(19) 1.016(3) 0.094(7) Uani 0.241(3) 1 d . . P A 6
H5C H 0.8913 0.5459 1.0042 0.140 Uiso 0.241(3) 1 calc R U P A 6
H5D H 0.7564 0.4624 1.1088 0.140 Uiso 0.241(3) 1 calc R U P A 6
H5E H 0.8214 0.4958 0.9569 0.140 Uiso 0.241(3) 1 calc R U P A 6
B1 B 0.7536(3) 0.2313(3) 0.5042(3) 0.0643(8) Uani 1 1 d . . . B 2
C7 C 0.8023(3) 0.3792(3) 0.3959(3) 0.0679(7) Uani 1 1 d . . . B 2
C8 C 0.9272(3) 0.4376(3) 0.3036(3) 0.0934(10) Uani 1 1 d . . . B 2
H8 H 0.9828 0.3906 0.3033 0.112 Uiso 1 1 calc R U . B 2
C9 C 0.9723(4) 0.5625(4) 0.2123(4) 0.1116(13) Uani 1 1 d . . . B 2
H9 H 1.0565 0.5974 0.1543 0.134 Uiso 1 1 calc R U . B 2
C10 C 0.8946(5) 0.6337(4) 0.2072(4) 0.1069(13) Uani 1 1 d . . . B 2
H10 H 0.9245 0.7174 0.1461 0.128 Uiso 1 1 calc R U . B 2
C11 C 0.7716(5) 0.5804(3) 0.2933(4) 0.1021(12) Uani 1 1 d . . . B 2
H11 H 0.7170 0.6281 0.2901 0.122 Uiso 1 1 calc R U . B 2
C12 C 0.7269(3) 0.4552(3) 0.3861(3) 0.0780(8) Uani 1 1 d . . . B 2
H12 H 0.6425 0.4216 0.4439 0.094 Uiso 1 1 calc R U . B 2
C13 C 0.7940(3) 0.1929(3) 0.6184(3) 0.0721(7) Uani 1 1 d . . . B 2
C14 C 0.8765(3) 0.2694(4) 0.6114(4) 0.0959(10) Uani 1 1 d . . . B 2
H14 H 0.9130 0.3491 0.5375 0.115 Uiso 1 1 calc R U . B 2
C15 C 0.9062(4) 0.2291(7) 0.7138(6) 0.1344(18) Uani 1 1 d . . . B 2
H15 H 0.9629 0.2824 0.7053 0.161 Uiso 1 1 calc R U . B 2
C16 C 0.8546(6) 0.1158(7) 0.8231(6) 0.139(2) Uani 1 1 d . . . B 2
H16 H 0.8740 0.0905 0.8908 0.166 Uiso 1 1 calc R U . B 2
C17 C 0.7732(5) 0.0382(5) 0.8330(4) 0.1222(15) Uani 1 1 d . . . B 2
H17 H 0.7370 -0.0410 0.9081 0.147 Uiso 1 1 calc R U . B 2
C18 C 0.7443(3) 0.0759(4) 0.7338(3) 0.0935(10) Uani 1 1 d . . . B 2
H18 H 0.6886 0.0204 0.7437 0.112 Uiso 1 1 calc R U . B 2
C19 C 0.6031(2) 0.1887(2) 0.5853(3) 0.0679(7) Uani 1 1 d . . . B 2
C20 C 0.5334(3) 0.2062(3) 0.6916(3) 0.0874(9) Uani 1 1 d . . . B 2
H20 H 0.5731 0.2384 0.7195 0.105 Uiso 1 1 calc R U . B 2
C21 C 0.4048(4) 0.1773(4) 0.7591(4) 0.1053(12) Uani 1 1 d . . . B 2
H21 H 0.3610 0.1907 0.8302 0.126 Uiso 1 1 calc R U . B 2
C22 C 0.3440(4) 0.1298(4) 0.7210(5) 0.1109(13) Uani 1 1 d . . . B 2
H22 H 0.2588 0.1105 0.7659 0.133 Uiso 1 1 calc R U . B 2
C23 C 0.4087(3) 0.1108(3) 0.6169(4) 0.1007(11) Uani 1 1 d . . . B 2
H23 H 0.3679 0.0778 0.5906 0.121 Uiso 1 1 calc R U . B 2
C24 C 0.5362(3) 0.1408(3) 0.5499(3) 0.0783(8) Uani 1 1 d . . . B 2
H24 H 0.5788 0.1284 0.4780 0.094 Uiso 1 1 calc R U . B 2
C25 C 0.8130(2) 0.1646(2) 0.4167(3) 0.0639(7) Uani 1 1 d . . . B 2
C26 C 0.8198(3) 0.2079(3) 0.2914(3) 0.0796(8) Uani 1 1 d . . . B 2
H26 H 0.7926 0.2762 0.2577 0.096 Uiso 1 1 calc R U . B 2
C27 C 0.8654(3) 0.1531(4) 0.2161(4) 0.0970(11) Uani 1 1 d . . . B 2
H27 H 0.8669 0.1844 0.1344 0.116 Uiso 1 1 calc R U . B 2
C28 C 0.9083(3) 0.0536(4) 0.2604(5) 0.0999(11) Uani 1 1 d . . . B 2
H28 H 0.9396 0.0174 0.2092 0.120 Uiso 1 1 calc R U . B 2
C29 C 0.9044(3) 0.0084(3) 0.3817(4) 0.0950(10) Uani 1 1 d . . . B 2
H29 H 0.9331 -0.0592 0.4136 0.114 Uiso 1 1 calc R U . B 2
C30 C 0.8575(3) 0.0637(3) 0.4570(3) 0.0763(8) Uani 1 1 d . . . B 2
H30 H 0.8559 0.0312 0.5390 0.092 Uiso 1 1 calc R U . B 2
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'
B B 0.0013 0.0007 '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
O2 Co1 O2 180.0 . 2_667
O2 Co1 O3 90.38(12) . 2_667
O2 Co1 O3 89.62(12) 2_667 2_667
O2 Co1 O3 89.62(12) . .
O2 Co1 O3 90.38(12) 2_667 .
O3 Co1 O3 180.0 2_667 .
O2 Co1 O1 92.11(9) . 2_667
O2 Co1 O1 87.89(9) 2_667 2_667
O3 Co1 O1 88.89(9) 2_667 2_667
O3 Co1 O1 91.11(9) . 2_667
O2 Co1 O1 87.89(9) . .
O2 Co1 O1 92.11(9) 2_667 .
O3 Co1 O1 91.11(9) 2_667 .
O3 Co1 O1 88.89(9) . .
O1 Co1 O1 180.00(13) 2_667 .
S1B O1 Co1 146.9(14) . .
S1 O1 Co1 118.94(13) . .
O1 S1 C1 105.6(5) . .
O1 S1 C2 100.8(4) . .
C1 S1 C2 95.0(7) . .
S1 C1 H1 109.5 . .
S1 C1 H1A 109.5 . .
H1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
H1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
S1 C2 H2 109.5 . .
S1 C2 H2A 109.5 . .
H2 C2 H2A 109.5 . .
S1 C2 H2B 109.5 . .
H2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O1 S1B C1B 125.6(18) . .
O1 S1B C2B 113.8(10) . .
C1B S1B C2B 116.4(16) . .
S1B C1B H1C 109.5 . .
S1B C1B H1D 109.5 . .
H1C C1B H1D 109.5 . .
S1B C1B H1E 109.5 . .
H1C C1B H1E 109.5 . .
H1D C1B H1E 109.5 . .
S1B C2B H2C 109.5 . .
S1B C2B H2D 109.5 . .
H2C C2B H2D 109.5 . .
S1B C2B H2E 109.5 . .
H2C C2B H2E 109.5 . .
H2D C2B H2E 109.5 . .
S2B O2 Co1 158.9(2) . .
S2 O2 Co1 117.34(16) . .
O2 S2 C3 103.4(7) . .
O2 S2 C4 105.2(5) . .
C3 S2 C4 98.1(9) . .
S2 C3 H3 109.5 . .
S2 C3 H3A 109.5 . .
H3 C3 H3A 109.5 . .
S2 C3 H3B 109.5 . .
H3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
S2 C4 H4 109.5 . .
S2 C4 H4A 109.5 . .
H4 C4 H4A 109.5 . .
S2 C4 H4B 109.5 . .
H4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O2 S2B C3B 98.8(7) . .
O2 S2B C4B 98.7(7) . .
C3B S2B C4B 103.2(13) . .
S2B C3B H3C 109.5 . .
S2B C3B H3D 109.5 . .
H3C C3B H3D 109.5 . .
S2B C3B H3E 109.5 . .
H3C C3B H3E 109.5 . .
H3D C3B H3E 109.5 . .
S2B C4B H4C 109.5 . .
S2B C4B H4D 109.5 . .
H4C C4B H4D 109.5 . .
S2B C4B H4E 109.5 . .
H4C C4B H4E 109.5 . .
H4D C4B H4E 109.5 . .
S3 O3 Co1 114.98(15) . .
S3B O3 Co1 166.1(2) . .
O3 S3 C5 102.3(5) . .
O3 S3 C6 105.4(5) . .
C5 S3 C6 91.9(6) . .
S3 C5 H5 109.5 . .
S3 C5 H5A 109.5 . .
H5 C5 H5A 109.5 . .
S3 C5 H5B 109.5 . .
H5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S3 C6 H6 109.5 . .
S3 C6 H6A 109.5 . .
H6 C6 H6A 109.5 . .
S3 C6 H6B 109.5 . .
H6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O3 S3B C5B 93.5(8) . .
O3 S3B C6B 94.5(6) . .
C5B S3B C6B 105.1(11) . .
S3B C6B H6C 109.5 . .
S3B C6B H6D 109.5 . .
H6C C6B H6D 109.5 . .
S3B C6B H6E 109.5 . .
H6C C6B H6E 109.5 . .
H6D C6B H6E 109.5 . .
S3B C5B H5C 109.5 . .
S3B C5B H5D 109.5 . .
H5C C5B H5D 109.5 . .
S3B C5B H5E 109.5 . .
H5C C5B H5E 109.5 . .
H5D C5B H5E 109.5 . .
C19 B1 C7 109.3(2) . .
C19 B1 C13 107.9(2) . .
C7 B1 C13 110.8(2) . .
C19 B1 C25 110.2(2) . .
C7 B1 C25 108.1(2) . .
C13 B1 C25 110.5(2) . .
C12 C7 C8 114.5(3) . .
C12 C7 B1 124.4(3) . .
C8 C7 B1 121.1(3) . .
C9 C8 C7 123.0(4) . .
C9 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
C10 C9 C8 120.4(4) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 118.7(4) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C10 C11 C12 120.7(4) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C7 C12 C11 122.8(3) . .
C7 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C14 C13 C18 114.5(3) . .
C14 C13 B1 125.1(3) . .
C18 C13 B1 120.5(3) . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 121.4(5) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 118.6(5) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C16 C17 C18 120.6(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 123.5(4) . .
C17 C18 H18 118.3 . .
C13 C18 H18 118.3 . .
C20 C19 C24 114.9(3) . .
C20 C19 B1 120.4(3) . .
C24 C19 B1 124.6(3) . .
C19 C20 C21 122.4(4) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C22 C21 C20 120.3(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 119.5(4) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 119.7(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 123.2(3) . .
C19 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
C30 C25 C26 114.2(3) . .
C30 C25 B1 125.4(3) . .
C26 C25 B1 120.4(2) . .
C27 C26 C25 122.7(3) . .
C27 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C28 C27 C26 120.9(4) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 118.6(3) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C28 C29 C30 120.0(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 123.6(3) . .
C25 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.066(2) .
Co1 O2 2.066(2) 2_667
Co1 O3 2.069(2) 2_667
Co1 O3 2.069(2) .
Co1 O1 2.0790(18) 2_667
Co1 O1 2.0790(18) .
O1 S1B 1.327(11) .
O1 S1 1.558(3) .
S1 C1 1.748(9) .
S1 C2 1.763(8) .
C1 H1 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C2 H2 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
S1B C1B 1.668(16) .
S1B C2B 1.758(16) .
C1B H1C 0.9600 .
C1B H1D 0.9600 .
C1B H1E 0.9600 .
C2B H2C 0.9600 .
C2B H2D 0.9600 .
C2B H2E 0.9600 .
O2 S2B 1.494(4) .
O2 S2 1.555(3) .
S2 C3 1.746(16) .
S2 C4 1.758(10) .
C3 H3 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C4 H4 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
S2B C3B 1.77(2) .
S2B C4B 1.820(15) .
C3B H3C 0.9600 .
C3B H3D 0.9600 .
C3B H3E 0.9600 .
C4B H4C 0.9600 .
C4B H4D 0.9600 .
C4B H4E 0.9600 .
O3 S3 1.563(3) .
O3 S3B 1.573(4) .
S3 C5 1.701(11) .
S3 C6 1.739(9) .
C5 H5 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C6 H6 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
S3B C5B 1.90(2) .
S3B C6B 1.95(2) .
C6B H6C 0.9600 .
C6B H6D 0.9600 .
C6B H6E 0.9600 .
C5B H5C 0.9600 .
C5B H5D 0.9600 .
C5B H5E 0.9600 .
B1 C19 1.642(4) .
B1 C7 1.644(4) .
B1 C13 1.644(4) .
B1 C25 1.649(4) .
C7 C12 1.375(4) .
C7 C8 1.396(4) .
C8 C9 1.388(5) .
C8 H8 0.9300 .
C9 C10 1.351(6) .
C9 H9 0.9300 .
C10 C11 1.363(5) .
C10 H10 0.9300 .
C11 C12 1.393(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.386(4) .
C13 C18 1.393(4) .
C14 C15 1.407(6) .
C14 H14 0.9300 .
C15 C16 1.338(8) .
C15 H15 0.9300 .
C16 C17 1.362(7) .
C16 H16 0.9300 .
C17 C18 1.367(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.381(4) .
C19 C24 1.394(4) .
C20 C21 1.404(5) .
C20 H20 0.9300 .
C21 C22 1.361(6) .
C21 H21 0.9300 .
C22 C23 1.360(6) .
C22 H22 0.9300 .
C23 C24 1.391(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.386(4) .
C25 C26 1.404(4) .
C26 C27 1.383(5) .
C26 H26 0.9300 .
C27 C28 1.368(5) .
C27 H27 0.9300 .
C28 C29 1.370(5) .
C28 H28 0.9300 .
C29 C30 1.391(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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
Co1 O1 S1 C1 110.3(5)
Co1 O1 S1 C2 -151.3(5)
Co1 O1 S1B C1B -91(3)
Co1 O1 S1B C2B 65(3)
Co1 O2 S2 C3 -104.8(8)
Co1 O2 S2 C4 152.8(6)
Co1 O2 S2B C3B 89.9(10)
Co1 O2 S2B C4B -15.0(14)
Co1 O3 S3 C5 125.0(5)
Co1 O3 S3 C6 -139.6(4)
Co1 O3 S3B C5B -67.2(13)
Co1 O3 S3B C6B 38.3(11)
C19 B1 C7 C12 5.8(4)
C13 B1 C7 C12 -113.0(3)
C25 B1 C7 C12 125.9(3)
C19 B1 C7 C8 -173.4(3)
C13 B1 C7 C8 67.8(3)
C25 B1 C7 C8 -53.3(3)
C12 C7 C8 C9 2.0(5)
B1 C7 C8 C9 -178.8(3)
C7 C8 C9 C10 -1.6(6)
C8 C9 C10 C11 0.1(6)
C9 C10 C11 C12 0.9(5)
C8 C7 C12 C11 -1.0(4)
B1 C7 C12 C11 179.7(3)
C10 C11 C12 C7 -0.3(5)
C19 B1 C13 C14 -130.9(3)
C7 B1 C13 C14 -11.2(4)
C25 B1 C13 C14 108.6(3)
C19 B1 C13 C18 48.8(3)
C7 B1 C13 C18 168.5(3)
C25 B1 C13 C18 -71.8(3)
C18 C13 C14 C15 0.4(5)
B1 C13 C14 C15 -179.9(3)
C13 C14 C15 C16 -1.0(6)
C14 C15 C16 C17 1.0(7)
C15 C16 C17 C18 -0.4(7)
C16 C17 C18 C13 -0.2(6)
C14 C13 C18 C17 0.2(5)
B1 C13 C18 C17 -179.5(3)
C7 B1 C19 C20 -78.3(3)
C13 B1 C19 C20 42.3(3)
C25 B1 C19 C20 163.0(3)
C7 B1 C19 C24 97.4(3)
C13 B1 C19 C24 -142.0(3)
C25 B1 C19 C24 -21.3(4)
C24 C19 C20 C21 0.4(4)
B1 C19 C20 C21 176.5(3)
C19 C20 C21 C22 0.2(5)
C20 C21 C22 C23 -0.1(6)
C21 C22 C23 C24 -0.5(6)
C20 C19 C24 C23 -1.0(4)
B1 C19 C24 C23 -176.9(3)
C22 C23 C24 C19 1.1(5)
C19 B1 C25 C30 -100.5(3)
C7 B1 C25 C30 140.0(3)
C13 B1 C25 C30 18.6(4)
C19 B1 C25 C26 78.3(3)
C7 B1 C25 C26 -41.1(3)
C13 B1 C25 C26 -162.5(2)
C30 C25 C26 C27 0.9(4)
B1 C25 C26 C27 -178.1(3)
C25 C26 C27 C28 -1.0(5)
C26 C27 C28 C29 0.5(5)
C27 C28 C29 C30 0.0(5)
C26 C25 C30 C29 -0.4(4)
B1 C25 C30 C29 178.5(3)
C28 C29 C30 C25 0.0(5)
