# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HS12161m_0m
_database_code_depnum_ccdc_archive 'CCDC 1572404'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Co(dmso)6](BPh4)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7254(10)
_cell_length_b                   12.9133(11)
_cell_length_c                   12.9402(10)
_cell_angle_alpha                62.0810(10)
_cell_angle_beta                 62.8030(10)
_cell_angle_gamma                89.8700(10)
_cell_volume                     1609.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1768
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      20.55

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             617
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10714
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7544
_reflns_number_gt                4097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7544
_refine_ls_number_parameters     424
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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_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
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_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 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) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042

