# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2089531'
loop_
_audit_author_name
_audit_author_address
'Matthew Elsby'
;University of Ottawa
Canada
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Co N2 S4'
_chemical_formula_weight         607.74

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3526(5)
_cell_length_b                   10.3708(4)
_cell_length_c                   19.8110(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.760(2)
_cell_angle_gamma                90
_cell_volume                     2808.29(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5011
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.95

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27717
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7003
_reflns_number_gt                4794
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0465P)²+0.9434P] 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         7003
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.49785(2) 0.49195(3) 0.74537(2) 0.02807(10) Uani 1 1 d . . . . .
C1 C 0.5212(3) 0.1687(3) 0.69190(16) 0.0515(8) Uani 1 1 d . . . . .
H1A H 0.5380 0.0796 0.7074 0.077 Uiso 1 1 calc R U . . .
H1B H 0.5459 0.1883 0.6521 0.077 Uiso 1 1 calc R U . . .
H1C H 0.4499 0.1791 0.6769 0.077 Uiso 1 1 calc R U . . .
S2 S 0.57561(5) 0.27673(6) 0.76395(4) 0.03234(16) Uani 1 1 d . . . . .
C3 C 0.51125(18) 0.2327(2) 0.82385(13) 0.0295(5) Uani 1 1 d . . . . .
C4 C 0.5469(2) 0.1338(3) 0.87091(14) 0.0376(6) Uani 1 1 d . . . . .
H4 H 0.6084 0.0964 0.8738 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4950(2) 0.0880(3) 0.91379(15) 0.0432(7) Uani 1 1 d . . . . .
H5 H 0.5203 0.0207 0.9468 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4045(2) 0.1433(3) 0.90738(14) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.3660 0.1098 0.9348 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3693(2) 0.2450(2) 0.86243(14) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.3074 0.2808 0.8600 0.040 Uiso 1 1 calc R U . . .
C8 C 0.42238(17) 0.2979(2) 0.81983(13) 0.0276(5) Uani 1 1 d . . . . .
N9 N 0.39721(14) 0.40258(19) 0.77651(11) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.30006(17) 0.4600(2) 0.76621(14) 0.0322(6) Uani 1 1 d . . . . .
H10A H 0.2535 0.3907 0.7679 0.039 Uiso 1 1 calc R U . . .
H10B H 0.2773 0.4995 0.7185 0.039 Uiso 1 1 calc R U . . .
C11 C 0.29851(18) 0.5613(3) 0.82074(14) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.2502(2) 0.5417(3) 0.87069(16) 0.0439(7) Uani 1 1 d . . . . .
H12 H 0.2150 0.4637 0.8696 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2519(2) 0.6327(3) 0.92228(17) 0.0546(9) Uani 1 1 d . . . . .
H13 H 0.2182 0.6174 0.9560 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3029(3) 0.7455(3) 0.92400(18) 0.0562(9) Uani 1 1 d . . . . .
H14 H 0.3061 0.8073 0.9600 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3494(2) 0.7696(3) 0.87391(16) 0.0485(8) Uani 1 1 d . . . . .
H15 H 0.3830 0.8488 0.8748 0.058 Uiso 1 1 calc R U . . .
C16 C 0.34750(19) 0.6785(3) 0.82208(14) 0.0354(6) Uani 1 1 d . . . . .
S17 S 0.39952(5) 0.70465(6) 0.75308(4) 0.03683(17) Uani 1 1 d . . . . .
C18 C 0.4710(2) 0.8489(3) 0.77745(18) 0.0488(8) Uani 1 1 d . . . . .
H18A H 0.4275 0.9224 0.7759 0.073 Uiso 1 1 calc R U . . .
H18B H 0.5084 0.8635 0.7442 0.073 Uiso 1 1 calc R U . . .
H18C H 0.5162 0.8396 0.8255 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4391(3) 0.4132(3) 0.56385(16) 0.0532(8) Uani 1 1 d . . . . .
H21A H 0.4227 0.4475 0.5155 0.080 Uiso 1 1 calc R U . . .
H21B H 0.4048 0.3314 0.5633 0.080 Uiso 1 1 calc R U . . .
H21C H 0.5098 0.3990 0.5824 0.080 Uiso 1 1 calc R U . . .
S22 S 0.40222(5) 0.52691(7) 0.61956(4) 0.03850(17) Uani 1 1 d . . . . .
C23 C 0.4762(2) 0.6612(3) 0.61260(14) 0.0410(7) Uani 1 1 d . . . . .
C24 C 0.4423(3) 0.7458(3) 0.55703(17) 0.0645(11) Uani 1 1 d . . . . .
H24 H 0.3778 0.7356 0.5256 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4990(3) 0.8436(3) 0.54623(19) 0.0832(14) Uani 1 1 d . . . . .
H25 H 0.4744 0.9025 0.5083 0.100 Uiso 1 1 calc R U . . .
C26 C 0.5935(3) 0.8557(3) 0.59164(17) 0.0660(11) Uani 1 1 d . . . . .
H26 H 0.6348 0.9214 0.5833 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6282(2) 0.7750(3) 0.64806(15) 0.0446(7) Uani 1 1 d . . . . .
H27 H 0.6928 0.7874 0.6788 0.053 Uiso 1 1 calc R U . . .
C28 C 0.57129(19) 0.6732(2) 0.66239(13) 0.0317(6) Uani 1 1 d . . . . .
N29 N 0.59875(14) 0.5902(2) 0.71832(10) 0.0283(5) Uani 1 1 d . . . . .
C30 C 0.69861(17) 0.6012(2) 0.76635(12) 0.0281(5) Uani 1 1 d . . . . .
H30A H 0.7422 0.6299 0.7390 0.034 Uiso 1 1 calc R U . . .
H30B H 0.7211 0.5151 0.7863 0.034 Uiso 1 1 calc R U . . .
C31 C 0.70721(17) 0.6949(2) 0.82674(12) 0.0270(5) Uani 1 1 d . . . . .
C32 C 0.75017(18) 0.8160(2) 0.82887(13) 0.0310(6) Uani 1 1 d . . . . .
H32 H 0.7772 0.8395 0.7924 0.037 Uiso 1 1 calc R U . . .
C33 C 0.75446(19) 0.9025(3) 0.88262(14) 0.0362(6) Uani 1 1 d . . . . .
H33 H 0.7843 0.9844 0.8831 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7153(2) 0.8699(3) 0.93553(14) 0.0376(6) Uani 1 1 d . . . . .
H34 H 0.7171 0.9299 0.9721 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6732(2) 0.7495(3) 0.93560(13) 0.0347(6) Uani 1 1 d . . . . .
H35 H 0.6468 0.7266 0.9725 0.042 Uiso 1 1 calc R U . . .
C36 C 0.66978(17) 0.6626(2) 0.88155(13) 0.0278(5) Uani 1 1 d . . . . .
S37 S 0.62053(5) 0.50541(6) 0.87924(3) 0.03186(15) Uani 1 1 d . . . . .
C38 C 0.5534(2) 0.5120(3) 0.94186(14) 0.0408(7) Uani 1 1 d . . . . .
H38A H 0.5984 0.5296 0.9892 0.061 Uiso 1 1 calc R U . . .
H38B H 0.5206 0.4292 0.9422 0.061 Uiso 1 1 calc R U . . .
H38C H 0.5044 0.5808 0.9284 0.061 Uiso 1 1 calc R U . . .


_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 N9 1.967(2) . ?
Co1 N29 1.974(2) . ?
Co1 S2 2.4723(7) . ?
Co1 S22 2.4780(7) . ?
Co1 S17 2.6481(7) . ?
Co1 S37 2.7027(7) . ?
C1 S2 1.795(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S2 C3 1.772(3) . ?
C3 C4 1.376(3) . ?
C3 C8 1.424(3) . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 N9 1.363(3) . ?
N9 C10 1.472(3) . ?
C10 C11 1.511(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.386(4) . ?
C11 C16 1.400(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 S17 1.767(3) . ?
S17 C18 1.795(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 S22 1.801(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S22 C23 1.782(3) . ?
C23 C24 1.376(4) . ?
C23 C28 1.424(4) . ?
C24 C25 1.358(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(4) . ?
C27 H27 0.9500 . ?
C28 N29 1.363(3) . ?
N29 C30 1.463(3) . ?
C30 C31 1.517(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.391(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 S37 1.772(3) . ?
S37 C38 1.789(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
N9 Co1 N29 176.46(8) . . ?
N9 Co1 S2 82.48(6) . . ?
N29 Co1 S2 99.85(6) . . ?
N9 Co1 S22 98.63(6) . . ?
N29 Co1 S22 83.03(6) . . ?
S2 Co1 S22 111.61(3) . . ?
N9 Co1 S17 85.36(6) . . ?
N29 Co1 S17 91.94(6) . . ?
S2 Co1 S17 165.41(3) . . ?
S22 Co1 S17 78.15(3) . . ?
N9 Co1 S37 92.15(6) . . ?
N29 Co1 S37 85.84(6) . . ?
S2 Co1 S37 76.77(2) . . ?
S22 Co1 S37 167.06(3) . . ?
S17 Co1 S37 95.71(2) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 S2 C1 100.52(13) . . ?
C3 S2 Co1 91.62(8) . . ?
C1 S2 Co1 112.21(12) . . ?
C4 C3 C8 122.2(2) . . ?
C4 C3 S2 118.9(2) . . ?
C8 C3 S2 118.80(18) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
N9 C8 C7 126.8(2) . . ?
N9 C8 C3 118.3(2) . . ?
C7 C8 C3 114.9(2) . . ?
C8 N9 C10 117.9(2) . . ?
C8 N9 Co1 119.61(16) . . ?
C10 N9 Co1 121.39(16) . . ?
N9 C10 C11 113.7(2) . . ?
N9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C10 121.9(3) . . ?
C16 C11 C10 120.0(2) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 S17 123.3(2) . . ?
C11 C16 S17 116.5(2) . . ?
C16 S17 C18 105.17(15) . . ?
C16 S17 Co1 105.96(9) . . ?
C18 S17 Co1 116.03(10) . . ?
S17 C18 H18A 109.5 . . ?
S17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S22 C21 H21A 109.5 . . ?
S22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 S22 C21 99.82(15) . . ?
C23 S22 Co1 91.82(9) . . ?
C21 S22 Co1 110.15(11) . . ?
C24 C23 C28 121.9(3) . . ?
C24 C23 S22 119.1(2) . . ?
C28 C23 S22 118.86(19) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 122.3(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
N29 C28 C27 126.4(2) . . ?
N29 C28 C23 119.1(2) . . ?
C27 C28 C23 114.6(2) . . ?
C28 N29 C30 117.5(2) . . ?
C28 N29 Co1 119.51(17) . . ?
C30 N29 Co1 121.20(15) . . ?
N29 C30 C31 113.0(2) . . ?
N29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 117.8(2) . . ?
C36 C31 C30 120.2(2) . . ?
C32 C31 C30 122.0(2) . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 S37 122.5(2) . . ?
C31 C36 S37 116.57(19) . . ?
C36 S37 C38 103.99(13) . . ?
C36 S37 Co1 102.02(8) . . ?
C38 S37 Co1 110.79(10) . . ?
S37 C38 H38A 109.5 . . ?
S37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
C1 S2 C3 C4 87.8(2) . . . . ?
Co1 S2 C3 C4 -159.3(2) . . . . ?
C1 S2 C3 C8 -89.9(2) . . . . ?
Co1 S2 C3 C8 23.0(2) . . . . ?
C8 C3 C4 C5 3.7(4) . . . . ?
S2 C3 C4 C5 -173.8(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C7 -3.3(4) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 N9 -176.1(2) . . . . ?
C6 C7 C8 C3 3.8(4) . . . . ?
C4 C3 C8 N9 173.9(2) . . . . ?
S2 C3 C8 N9 -8.5(3) . . . . ?
C4 C3 C8 C7 -6.0(4) . . . . ?
S2 C3 C8 C7 171.57(18) . . . . ?
C7 C8 N9 C10 -7.1(4) . . . . ?
C3 C8 N9 C10 173.0(2) . . . . ?
C7 C8 N9 Co1 161.0(2) . . . . ?
C3 C8 N9 Co1 -18.9(3) . . . . ?
C8 N9 C10 C11 88.2(3) . . . . ?
Co1 N9 C10 C11 -79.7(3) . . . . ?
N9 C10 C11 C12 -111.8(3) . . . . ?
N9 C10 C11 C16 67.7(3) . . . . ?
C16 C11 C12 C13 -1.9(4) . . . . ?
C10 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 1.9(5) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C14 C15 C16 S17 176.5(2) . . . . ?
C12 C11 C16 C15 2.0(4) . . . . ?
C10 C11 C16 C15 -177.4(2) . . . . ?
C12 C11 C16 S17 -174.99(19) . . . . ?
C10 C11 C16 S17 5.5(3) . . . . ?
C15 C16 S17 C18 11.5(3) . . . . ?
C11 C16 S17 C18 -171.6(2) . . . . ?
C15 C16 S17 Co1 134.9(2) . . . . ?
C11 C16 S17 Co1 -48.2(2) . . . . ?
C21 S22 C23 C24 86.2(3) . . . . ?
Co1 S22 C23 C24 -163.0(3) . . . . ?
C21 S22 C23 C28 -90.1(3) . . . . ?
Co1 S22 C23 C28 20.7(2) . . . . ?
C28 C23 C24 C25 1.4(6) . . . . ?
S22 C23 C24 C25 -174.7(3) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C24 C25 C26 C27 -2.8(7) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C26 C27 C28 N29 -178.1(3) . . . . ?
C26 C27 C28 C23 1.0(5) . . . . ?
C24 C23 C28 N29 176.7(3) . . . . ?
S22 C23 C28 N29 -7.1(4) . . . . ?
C24 C23 C28 C27 -2.5(4) . . . . ?
S22 C23 C28 C27 173.6(2) . . . . ?
C27 C28 N29 C30 -3.9(4) . . . . ?
C23 C28 N29 C30 176.9(2) . . . . ?
C27 C28 N29 Co1 161.2(2) . . . . ?
C23 C28 N29 Co1 -17.9(3) . . . . ?
C28 N29 C30 C31 89.2(3) . . . . ?
Co1 N29 C30 C31 -75.6(2) . . . . ?
N29 C30 C31 C36 72.2(3) . . . . ?
N29 C30 C31 C32 -106.3(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C30 C31 C32 C33 177.6(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C34 C35 C36 S37 178.1(2) . . . . ?
C32 C31 C36 C35 1.5(3) . . . . ?
C30 C31 C36 C35 -177.2(2) . . . . ?
C32 C31 C36 S37 -177.32(18) . . . . ?
C30 C31 C36 S37 4.1(3) . . . . ?
C35 C36 S37 C38 15.4(2) . . . . ?
C31 C36 S37 C38 -165.87(19) . . . . ?
C35 C36 S37 Co1 130.7(2) . . . . ?
C31 C36 S37 Co1 -50.59(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A S17 0.99 2.86 3.834(3) 169.5 2_546
C10 H10A S17 0.99 2.86 3.834(3) 169.5 2_546

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068

