# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2408943'
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 Co O3 S9'
_chemical_formula_weight         704.88

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.526(2)
_cell_length_b                   19.324(4)
_cell_length_c                   17.237(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.246(6)
_cell_angle_gamma                90
_cell_volume                     2832.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38042
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      27.498


_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   abspack
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction X-Calibur System'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38042
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6493
_reflns_number_gt                4778
_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       'Oxford Diffraction Crysalis'
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1079P)²+5.4613P] 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         6493
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_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 0.15210(7) 0.54318(3) 0.24572(3) 0.02049(18) Uani 1 1 d . . . . .
O1 O 0.2856(4) 0.47556(17) 0.19926(17) 0.0221(7) Uani 1 1 d . . . . .
O2 O 0.2917(4) 0.60903(17) 0.20464(18) 0.0245(7) Uani 1 1 d . . . . .
O3 O 0.3132(4) 0.53876(16) 0.33024(18) 0.0222(7) Uani 1 1 d . . . . .
S1 S -0.00297(13) 0.46810(6) 0.29970(6) 0.0224(3) Uani 1 1 d . . . . .
S2 S -0.02401(13) 0.54176(6) 0.14505(6) 0.0231(3) Uani 1 1 d . . . . .
S3 S 0.00801(13) 0.62516(6) 0.29437(6) 0.0234(3) Uani 1 1 d . . . . .
S4 S -0.02007(15) 0.31814(7) 0.33191(8) 0.0304(3) Uani 1 1 d . . . . .
S5 S -0.08012(14) 0.60338(7) -0.01162(7) 0.0281(3) Uani 1 1 d . . . . .
S6 S 0.00680(14) 0.71446(7) 0.43445(7) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.3148(5) 0.4138(3) 0.2210(3) 0.0242(10) Uani 1 1 d . . . . .
C2 C 0.2217(6) 0.3705(3) 0.2648(3) 0.0271(10) Uani 1 1 d . . . . .
H2 H 0.258943 0.325973 0.275104 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0796(5) 0.3882(2) 0.2941(2) 0.0219(9) Uani 1 1 d . . . . .
C4 C 0.2967(5) 0.6346(2) 0.1371(3) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.1772(6) 0.6326(3) 0.0759(3) 0.0270(10) Uani 1 1 d . . . . .
H5 H 0.193065 0.658669 0.031850 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0390(6) 0.5954(3) 0.0755(3) 0.0249(10) Uani 1 1 d . . . . .
C7 C 0.3424(5) 0.5786(2) 0.3877(2) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.2431(5) 0.6301(3) 0.4151(3) 0.0257(10) Uani 1 1 d . . . . .
H8 H 0.278484 0.652872 0.460602 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0995(5) 0.6501(2) 0.3811(2) 0.0219(9) Uani 1 1 d . . . . .
C40 C -0.1957(6) 0.3544(3) 0.3673(3) 0.0330(11) Uani 1 1 d . . . . .
H40A H -0.167826 0.383837 0.411079 0.050 Uiso 1 1 calc R U . . .
H40B H -0.262444 0.317759 0.383005 0.050 Uiso 1 1 calc R U . . .
H40C H -0.250421 0.381010 0.326802 0.050 Uiso 1 1 calc R U . . .
C50 C -0.2502(6) 0.5505(3) 0.0010(3) 0.0319(11) Uani 1 1 d . . . . .
H50A H -0.217352 0.504158 0.013771 0.048 Uiso 1 1 calc R U . . .
H50B H -0.316924 0.550202 -0.046397 0.048 Uiso 1 1 calc R U . . .
H50C H -0.307080 0.569108 0.042277 0.048 Uiso 1 1 calc R U . . .
C60 C -0.1775(6) 0.7303(3) 0.3804(3) 0.0324(11) Uani 1 1 d . . . . .
H60A H -0.159014 0.743057 0.328043 0.049 Uiso 1 1 calc R U . . .
H60B H -0.231724 0.767153 0.404473 0.049 Uiso 1 1 calc R U . . .
H60C H -0.240599 0.689095 0.379759 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4612(5) 0.3832(3) 0.1967(3) 0.0285(11) Uani 1 1 d . . . . .
C12 C 0.5188(4) 0.3107(3) 0.1996(2) 0.0201(9) Uani 1 1 d . . . . .
H12 H 0.467386 0.271811 0.216774 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6729(7) 0.3141(3) 0.1695(3) 0.0425(14) Uani 1 1 d . . . . .
H13 H 0.733908 0.274577 0.165157 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7245(6) 0.3769(3) 0.1480(3) 0.0362(13) Uani 1 1 d . . . . .
H14 H 0.821719 0.384066 0.128140 0.043 Uiso 1 1 calc R U . . .
S15 S 0.59559(16) 0.44063(9) 0.16057(9) 0.0399(4) Uani 1 1 d . . . . .
C71 C 0.5005(5) 0.5707(3) 0.4275(2) 0.0231(9) Uani 1 1 d . . . . .
C72 C 0.5583(4) 0.5957(2) 0.5059(2) 0.0365(12) Uani 0.857(7) 1 d . . P A 1
H72 H 0.501512 0.619774 0.541245 0.044 Uiso 0.857(7) 1 calc R U P A 1
S72 S 0.5583(4) 0.5957(2) 0.5059(2) 0.0365(12) Uani 0.143(7) 1 d . . P A 2
C73 C 0.7211(6) 0.5749(3) 0.5158(3) 0.0317(11) Uani 1 1 d . . . . .
H73 H 0.782850 0.583869 0.561435 0.038 Uiso 1 1 calc R U . A 1
C74 C 0.7798(6) 0.5412(3) 0.4543(3) 0.0281(10) Uani 1 1 d . . . . .
H74 H 0.883133 0.525950 0.453721 0.034 Uiso 1 1 calc R U . A 2
S75 S 0.64114(16) 0.53058(8) 0.37906(8) 0.0282(4) Uani 0.857(7) 1 d . . P A 1
C75 C 0.64114(16) 0.53058(8) 0.37906(8) 0.0282(4) Uani 0.143(7) 1 d . . P A 2
H75 H 0.642029 0.510465 0.330080 0.034 Uiso 0.143(7) 1 calc R U P A 2
C41 C 0.4468(5) 0.6680(3) 0.1245(3) 0.0251(10) Uani 1 1 d . . . . .
S42 S 0.5976(2) 0.65142(12) 0.18751(13) 0.0387(7) Uani 0.529(7) 1 d . . P B 1
C42 C 0.5976(2) 0.65142(12) 0.18751(13) 0.0387(7) Uani 0.471(7) 1 d . . P B 2
H42 H 0.608439 0.624793 0.232527 0.046 Uiso 0.471(7) 1 calc R U P B 2
C43 C 0.7156(6) 0.6968(3) 0.1440(3) 0.0321(11) Uani 1 1 d . . . . .
H43 H 0.820323 0.700419 0.162821 0.038 Uiso 1 1 calc R U . B 2
C44 C 0.6617(7) 0.7310(3) 0.0777(3) 0.0368(12) Uani 1 1 d . . . . .
H44 H 0.726626 0.759926 0.051134 0.044 Uiso 1 1 calc R U . B 1
S45 S 0.4826(2) 0.71892(12) 0.04845(14) 0.0354(7) Uani 0.471(7) 1 d . . P B 2
C45 C 0.4826(2) 0.71892(12) 0.04845(14) 0.0331(10) Uani 0.529(7) 1 d . . P B 1
H45 H 0.420443 0.734287 0.005253 0.040 Uiso 0.529(7) 1 calc R U P B 1


_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 1.914(3) . ?
Co1 O3 1.929(3) . ?
Co1 O1 1.944(3) . ?
Co1 S3 2.2079(13) . ?
Co1 S2 2.2091(13) . ?
Co1 S1 2.2138(13) . ?
O1 C1 1.271(6) . ?
O2 C4 1.268(5) . ?
O3 C7 1.264(5) . ?
S1 C3 1.702(5) . ?
S2 C6 1.702(5) . ?
S3 C9 1.704(5) . ?
S4 C3 1.750(5) . ?
S4 C40 1.800(5) . ?
S5 C6 1.756(5) . ?
S5 C50 1.800(5) . ?
S6 C9 1.767(5) . ?
S6 C60 1.793(5) . ?
C1 C2 1.409(7) . ?
C1 C11 1.470(6) . ?
C2 C3 1.389(6) . ?
C2 H2 0.9300 . ?
C4 C5 1.412(6) . ?
C4 C41 1.464(6) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.411(7) . ?
C7 C71 1.475(6) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C11 C12 1.484(7) . ?
C11 S15 1.743(5) . ?
C12 C13 1.449(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(9) . ?
C13 H13 0.9300 . ?
C14 S15 1.675(6) . ?
C14 H14 0.9300 . ?
C71 C72 1.485(6) . ?
C71 C75 1.698(5) . ?
C72 C73 1.443(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.370(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.701(5) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C41 C42 1.652(5) . ?
C41 C45 1.684(5) . ?
C42 C43 1.567(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.590(6) . ?
C44 H44 0.9300 . ?
C45 H45 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 O3 83.18(14) . . ?
O2 Co1 O1 83.99(15) . . ?
O3 Co1 O1 82.85(13) . . ?
O2 Co1 S3 92.42(11) . . ?
O3 Co1 S3 97.47(10) . . ?
O1 Co1 S3 176.34(11) . . ?
O2 Co1 S2 97.06(10) . . ?
O3 Co1 S2 175.83(10) . . ?
O1 Co1 S2 93.03(10) . . ?
S3 Co1 S2 86.69(5) . . ?
O2 Co1 S1 176.83(10) . . ?
O3 Co1 S1 93.87(10) . . ?
O1 Co1 S1 96.83(11) . . ?
S3 Co1 S1 86.80(5) . . ?
S2 Co1 S1 85.96(5) . . ?
C1 O1 Co1 128.1(3) . . ?
C4 O2 Co1 131.5(3) . . ?
C7 O3 Co1 130.8(3) . . ?
C3 S1 Co1 107.93(16) . . ?
C6 S2 Co1 108.30(17) . . ?
C9 S3 Co1 107.75(17) . . ?
C3 S4 C40 105.3(2) . . ?
C6 S5 C50 105.5(2) . . ?
C9 S6 C60 105.0(2) . . ?
O1 C1 C2 127.6(4) . . ?
O1 C1 C11 116.4(4) . . ?
C2 C1 C11 116.0(5) . . ?
C3 C2 C1 126.1(5) . . ?
C3 C2 H2 116.9 . . ?
C1 C2 H2 116.9 . . ?
C2 C3 S1 128.3(4) . . ?
C2 C3 S4 113.9(4) . . ?
S1 C3 S4 117.8(3) . . ?
O2 C4 C5 127.1(4) . . ?
O2 C4 C41 113.5(4) . . ?
C5 C4 C41 119.4(4) . . ?
C6 C5 C4 126.0(4) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C5 C6 S2 128.9(4) . . ?
C5 C6 S5 113.5(4) . . ?
S2 C6 S5 117.6(3) . . ?
O3 C7 C8 127.1(4) . . ?
O3 C7 C71 114.9(4) . . ?
C8 C7 C71 117.9(4) . . ?
C9 C8 C7 126.5(4) . . ?
C9 C8 H8 116.8 . . ?
C7 C8 H8 116.8 . . ?
C8 C9 S3 129.1(4) . . ?
C8 C9 S6 113.3(3) . . ?
S3 C9 S6 117.5(3) . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S5 C50 H50A 109.5 . . ?
S5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 C11 C12 131.0(4) . . ?
C1 C11 S15 116.2(4) . . ?
C12 C11 S15 112.8(3) . . ?
C13 C12 C11 104.6(4) . . ?
C13 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
C14 C13 C12 117.4(5) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 S15 113.2(4) . . ?
C13 C14 H14 123.4 . . ?
S15 C14 H14 123.4 . . ?
C14 S15 C11 91.9(3) . . ?
C7 C71 C72 128.3(4) . . ?
C7 C71 C75 118.3(3) . . ?
C73 C72 C71 105.5(4) . . ?
C73 C72 H72 127.2 . . ?
C71 C72 H72 127.2 . . ?
C74 C73 C72 116.4(4) . . ?
C74 C73 H73 121.8 . . ?
C72 C73 H73 121.8 . . ?
C73 C74 C75 112.0(4) . . ?
C73 C74 H74 124.0 . . ?
C75 C74 H74 124.0 . . ?
C71 C75 C74 92.7(2) . . ?
C71 C75 H75 133.7 . . ?
C74 C75 H75 133.7 . . ?
C4 C41 C42 117.5(4) . . ?
C4 C41 C45 125.8(4) . . ?
C43 C42 C41 94.2(3) . . ?
C43 C42 H42 132.9 . . ?
C41 C42 H42 132.9 . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 116.6(5) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
C44 C45 C41 93.7(3) . . ?
C44 C45 H45 133.1 . . ?
C41 C45 H45 133.1 . . ?

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 C1 C2 24.1(7) . . . . ?
Co1 O1 C1 C11 -157.0(3) . . . . ?
O1 C1 C2 C3 -1.3(8) . . . . ?
C11 C1 C2 C3 179.8(4) . . . . ?
C1 C2 C3 S1 -11.9(7) . . . . ?
C1 C2 C3 S4 170.1(4) . . . . ?
Co1 S1 C3 C2 2.7(5) . . . . ?
Co1 S1 C3 S4 -179.39(19) . . . . ?
C40 S4 C3 C2 178.9(4) . . . . ?
C40 S4 C3 S1 0.7(3) . . . . ?
Co1 O2 C4 C5 15.1(7) . . . . ?
Co1 O2 C4 C41 -163.6(3) . . . . ?
O2 C4 C5 C6 -7.9(8) . . . . ?
C41 C4 C5 C6 170.8(5) . . . . ?
C4 C5 C6 S2 -1.4(8) . . . . ?
C4 C5 C6 S5 -178.5(4) . . . . ?
Co1 S2 C6 C5 2.7(5) . . . . ?
Co1 S2 C6 S5 179.7(2) . . . . ?
C50 S5 C6 C5 179.5(4) . . . . ?
C50 S5 C6 S2 2.1(4) . . . . ?
Co1 O3 C7 C8 14.8(7) . . . . ?
Co1 O3 C7 C71 -162.8(3) . . . . ?
O3 C7 C8 C9 -4.7(8) . . . . ?
C71 C7 C8 C9 172.8(5) . . . . ?
C7 C8 C9 S3 -6.2(8) . . . . ?
C7 C8 C9 S6 177.9(4) . . . . ?
Co1 S3 C9 C8 5.7(5) . . . . ?
Co1 S3 C9 S6 -178.6(2) . . . . ?
C60 S6 C9 C8 -178.8(4) . . . . ?
C60 S6 C9 S3 4.8(4) . . . . ?
O1 C1 C11 C12 -168.2(4) . . . . ?
C2 C1 C11 C12 10.8(7) . . . . ?
O1 C1 C11 S15 13.8(5) . . . . ?
C2 C1 C11 S15 -167.2(3) . . . . ?
C1 C11 C12 C13 -178.3(5) . . . . ?
S15 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 S15 -0.1(7) . . . . ?
C13 C14 S15 C11 0.0(4) . . . . ?
C1 C11 S15 C14 178.5(4) . . . . ?
C12 C11 S15 C14 0.2(4) . . . . ?
O3 C7 C71 C72 -163.7(4) . . . . ?
C8 C7 C71 C72 18.5(7) . . . . ?
O3 C7 C71 C75 18.6(6) . . . . ?
C8 C7 C71 C75 -159.2(4) . . . . ?
C7 C71 C72 C73 -179.4(5) . . . . ?
C71 C72 C73 C74 1.5(6) . . . . ?
C7 C71 C75 C74 179.1(4) . . . . ?
C73 C74 C75 C71 -0.1(4) . . . . ?
O2 C4 C41 C42 14.9(6) . . . . ?
C5 C4 C41 C42 -163.9(4) . . . . ?
O2 C4 C41 C45 -168.5(4) . . . . ?
C5 C4 C41 C45 12.7(7) . . . . ?
C4 C41 C42 C43 178.3(4) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C43 C44 C45 C41 2.8(5) . . . . ?
C4 C41 C45 C44 -179.1(5) . . . . ?

_refine_diff_density_max         2.100
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2408945'
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Co N3 O3 S6'
_chemical_formula_weight         689.78

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'
Co Co 0.3494 0.9721 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.9778(10)
_cell_length_b                   30.329(3)
_cell_length_c                   9.7288(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.610(3)
_cell_angle_gamma                90
_cell_volume                     2911.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44166
_cell_measurement_theta_min      2.469
_cell_measurement_theta_max      28.359

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   abspack
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford diffraction X-calibur system'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44166
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7244
_reflns_number_gt                5453
_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       'Oxford Diffraction Crysalis'
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1056P)²+27.2586P] 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         7244
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2714
_refine_ls_wR_factor_gt          0.2511
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.007
_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 0.28870(9) 0.38104(3) 0.61263(9) 0.0252(2) Uani 1 1 d . . . . .
S1 S 0.12057(17) 0.38980(6) 0.73395(18) 0.0310(4) Uani 1 1 d . . . . .
S2 S 0.17370(17) 0.32491(6) 0.50603(19) 0.0300(4) Uani 1 1 d . . . . .
S3 S 0.17339(18) 0.42296(6) 0.45308(17) 0.0292(4) Uani 1 1 d . . . . .
S4 S 0.0419(2) 0.36337(7) 1.0028(2) 0.0396(5) Uani 1 1 d . . . . .
S5 S 0.1788(2) 0.26851(6) 0.2577(2) 0.0367(4) Uani 1 1 d . . . . .
S6 S 0.1401(2) 0.51645(7) 0.3781(2) 0.0401(5) Uani 1 1 d . . . . .
O1 O 0.3967(5) 0.34154(16) 0.7398(5) 0.0290(10) Uani 1 1 d . . . . .
O2 O 0.4393(5) 0.37894(15) 0.5113(5) 0.0263(9) Uani 1 1 d . . . . .
O3 O 0.3934(5) 0.42701(16) 0.7150(5) 0.0295(10) Uani 1 1 d . . . . .
C1 C 0.3811(7) 0.3274(2) 0.8580(7) 0.0279(13) Uani 1 1 d . . . . .
C2 C 0.2719(8) 0.3363(2) 0.9311(7) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.276845 0.323387 1.020766 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1576(7) 0.3618(2) 0.8857(7) 0.0267(13) Uani 1 1 d . . . . .
C4 C 0.4574(7) 0.3569(2) 0.4045(7) 0.0277(13) Uani 1 1 d . . . . .
C5 C 0.3680(8) 0.3272(2) 0.3312(7) 0.0332(15) Uani 1 1 d . . . . .
H5 H 0.390665 0.316818 0.245382 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2498(7) 0.3110(2) 0.3696(8) 0.0311(14) Uani 1 1 d . . . . .
C7 C 0.4065(7) 0.4672(2) 0.6891(7) 0.0257(13) Uani 1 1 d . . . . .
C8 C 0.3277(8) 0.4915(2) 0.5853(8) 0.0328(15) Uani 1 1 d . . . . .
H8 H 0.345093 0.522279 0.583842 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2256(7) 0.4754(2) 0.4827(7) 0.0284(13) Uani 1 1 d . . . . .
C41 C 0.5951(7) 0.3641(2) 0.3643(8) 0.0317(14) Uani 1 1 d . . . . .
C42 C 0.6209(10) 0.3611(3) 0.2288(10) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.546846 0.353428 0.159815 0.066 Uiso 1 1 calc R U . . .
N43 N 0.7387(9) 0.3680(3) 0.1863(9) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.8420(9) 0.3764(3) 0.2881(11) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.929203 0.381040 0.262736 0.064 Uiso 1 1 calc R U . . .
C45 C 0.8296(8) 0.3789(4) 0.4262(11) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.906948 0.383344 0.494545 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7021(8) 0.3746(3) 0.4639(8) 0.0362(16) Uani 1 1 d . . . . .
H46 H 0.688915 0.378954 0.557644 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4944(7) 0.2993(2) 0.9258(7) 0.0317(14) Uani 1 1 d . . . . .
C12 C 0.6241(8) 0.3064(3) 0.8940(9) 0.0424(18) Uani 1 1 d . . . . .
H12 H 0.636258 0.330105 0.833164 0.051 Uiso 1 1 calc R U . . .
N13 N 0.7345(8) 0.2819(3) 0.9439(10) 0.053(2) Uani 0.52(6) 1 d . . P . .
C13 C 0.7345(8) 0.2819(3) 0.9439(10) 0.053(2) Uani 0.48(6) 1 d . . P . .
H13 H 0.821946 0.288185 0.921378 0.064 Uiso 0.48(6) 1 calc R U P . .
C14 C 0.7126(10) 0.2489(3) 1.0256(11) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.787275 0.230596 1.060586 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5854(10) 0.2389(3) 1.0646(9) 0.058(2) Uani 0.52(6) 1 d . . P . .
H15 H 0.574609 0.214833 1.124479 0.070 Uiso 0.52(6) 1 calc R U P . .
N15 N 0.5854(10) 0.2389(3) 1.0646(9) 0.058(2) Uani 0.48(6) 1 d . . P . .
C16 C 0.4823(10) 0.2642(3) 1.0149(8) 0.0428(19) Uani 1 1 d . . . . .
H16 H 0.396086 0.258180 1.040890 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1012(9) 0.3941(4) 0.9152(11) 0.056(3) Uani 1 1 d . . . . .
H9A H -0.132912 0.380555 0.824682 0.084 Uiso 1 1 calc R U . . .
H9B H -0.073734 0.424617 0.901509 0.084 Uiso 1 1 calc R U . . .
H9C H -0.174587 0.393784 0.971814 0.084 Uiso 1 1 calc R U . . .
C50 C 0.0276(8) 0.2525(3) 0.3233(10) 0.048(2) Uani 1 1 d . . . . .
H18A H -0.004481 0.224206 0.282284 0.071 Uiso 1 1 calc R U . . .
H18B H -0.042451 0.274996 0.298926 0.071 Uiso 1 1 calc R U . . .
H18C H 0.046992 0.249563 0.424668 0.071 Uiso 1 1 calc R U . . .
C60 C 0.0106(8) 0.4878(3) 0.2651(9) 0.0423(18) Uani 1 1 d . . . . .
H27A H -0.035752 0.508361 0.196242 0.063 Uiso 1 1 calc R U . . .
H27B H -0.054907 0.475238 0.319865 0.063 Uiso 1 1 calc R U . . .
H27C H 0.051782 0.464006 0.217385 0.063 Uiso 1 1 calc R U . . .
C71 C 0.5181(7) 0.4899(2) 0.7820(7) 0.0272(13) Uani 1 1 d . . . . .
C72 C 0.5588(9) 0.5337(3) 0.7671(9) 0.0417(18) Uani 1 1 d . . . . .
H72 H 0.515422 0.550547 0.690947 0.050 Uiso 1 1 calc R U . . .
C73 C 0.6578(9) 0.5525(3) 0.8581(9) 0.049(2) Uani 0.48(6) 1 d . . P . .
H73 H 0.683238 0.582398 0.848042 0.059 Uiso 0.48(6) 1 calc R U P . .
N73 N 0.6578(9) 0.5525(3) 0.8581(9) 0.049(2) Uani 0.52(6) 1 d . . P . .
C74 C 0.7207(7) 0.5270(3) 0.9659(8) 0.0359(16) Uani 1 1 d . . . . .
H74 H 0.790087 0.540212 1.030377 0.043 Uiso 1 1 calc R U . . .
N75 N 0.6904(7) 0.4857(3) 0.9848(8) 0.0404(18) Uani 0.48(6) 1 d . . P . .
C75 C 0.6904(7) 0.4857(3) 0.9848(8) 0.0404(18) Uani 0.52(6) 1 d . . P . .
H75 H 0.737121 0.469194 1.060080 0.049 Uiso 0.52(6) 1 calc R U P . .
C76 C 0.5908(8) 0.4673(3) 0.8937(8) 0.0379(16) Uani 1 1 d . . . . .
H76 H 0.568975 0.437238 0.906483 0.046 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 O2 1.917(5) . ?
Co1 O3 1.928(5) . ?
Co1 O1 1.931(5) . ?
Co1 S3 2.1942(19) . ?
Co1 S1 2.2070(18) . ?
Co1 S2 2.2211(19) . ?
S1 C3 1.695(7) . ?
S2 C6 1.678(8) . ?
S3 C9 1.685(7) . ?
S4 C3 1.739(7) . ?
S4 C40 1.809(9) . ?
S5 C6 1.766(7) . ?
S5 C50 1.791(8) . ?
S6 C9 1.748(7) . ?
S6 C60 1.791(8) . ?
O1 C1 1.258(8) . ?
O2 C4 1.271(8) . ?
O3 C7 1.254(8) . ?
C1 C2 1.413(10) . ?
C1 C11 1.488(10) . ?
C2 C3 1.396(10) . ?
C2 H2 0.9500 . ?
C4 C5 1.388(10) . ?
C4 C41 1.499(9) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.395(10) . ?
C7 C71 1.493(9) . ?
C8 C9 1.403(10) . ?
C8 H8 0.9500 . ?
C41 C46 1.368(11) . ?
C41 C42 1.383(11) . ?
C42 N43 1.319(11) . ?
C42 H42 0.9500 . ?
N43 C44 1.343(13) . ?
C44 C45 1.369(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C11 C16 1.391(11) . ?
C11 C12 1.391(11) . ?
C12 C13 1.357(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.318(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.316(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C40 H9A 0.9800 . ?
C40 H9B 0.9800 . ?
C40 H9C 0.9800 . ?
C50 H18A 0.9800 . ?
C50 H18B 0.9800 . ?
C50 H18C 0.9800 . ?
C60 H27A 0.9800 . ?
C60 H27B 0.9800 . ?
C60 H27C 0.9800 . ?
C71 C76 1.393(10) . ?
C71 C72 1.401(10) . ?
C72 C73 1.351(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.309(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.350(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 O3 83.3(2) . . ?
O2 Co1 O1 84.5(2) . . ?
O3 Co1 O1 84.8(2) . . ?
O2 Co1 S3 91.37(15) . . ?
O3 Co1 S3 97.63(15) . . ?
O1 Co1 S3 174.90(15) . . ?
O2 Co1 S1 174.74(15) . . ?
O3 Co1 S1 91.91(16) . . ?
O1 Co1 S1 97.35(15) . . ?
S3 Co1 S1 87.05(7) . . ?
O2 Co1 S2 97.14(15) . . ?
O3 Co1 S2 176.11(16) . . ?
O1 Co1 S2 91.35(16) . . ?
S3 Co1 S2 86.23(7) . . ?
S1 Co1 S2 87.77(7) . . ?
C3 S1 Co1 108.8(2) . . ?
C6 S2 Co1 107.4(3) . . ?
C9 S3 Co1 108.1(2) . . ?
C3 S4 C40 105.0(4) . . ?
C6 S5 C50 105.1(4) . . ?
C9 S6 C60 104.8(4) . . ?
C1 O1 Co1 131.5(5) . . ?
C4 O2 Co1 131.0(4) . . ?
C7 O3 Co1 131.5(4) . . ?
O1 C1 C2 127.3(7) . . ?
O1 C1 C11 114.2(6) . . ?
C2 C1 C11 118.5(6) . . ?
C3 C2 C1 127.0(7) . . ?
C3 C2 H2 116.5 . . ?
C1 C2 H2 116.5 . . ?
C2 C3 S1 128.0(5) . . ?
C2 C3 S4 113.5(5) . . ?
S1 C3 S4 118.6(4) . . ?
O2 C4 C5 127.0(6) . . ?
O2 C4 C41 112.6(6) . . ?
C5 C4 C41 120.3(6) . . ?
C6 C5 C4 126.9(7) . . ?
C6 C5 H5 116.5 . . ?
C4 C5 H5 116.5 . . ?
C5 C6 S2 129.2(6) . . ?
C5 C6 S5 111.9(5) . . ?
S2 C6 S5 118.9(4) . . ?
O3 C7 C8 126.5(6) . . ?
O3 C7 C71 114.7(6) . . ?
C8 C7 C71 118.8(6) . . ?
C7 C8 C9 127.0(7) . . ?
C7 C8 H8 116.5 . . ?
C9 C8 H8 116.5 . . ?
C8 C9 S3 128.6(5) . . ?
C8 C9 S6 113.9(5) . . ?
S3 C9 S6 117.5(4) . . ?
C46 C41 C42 116.9(7) . . ?
C46 C41 C4 119.8(6) . . ?
C42 C41 C4 123.2(7) . . ?
N43 C42 C41 126.1(9) . . ?
N43 C42 H42 116.9 . . ?
C41 C42 H42 116.9 . . ?
C42 N43 C44 114.9(8) . . ?
N43 C44 C45 124.2(8) . . ?
N43 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C44 C45 C46 118.5(8) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C45 119.1(7) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C16 C11 C12 115.3(7) . . ?
C16 C11 C1 125.7(7) . . ?
C12 C11 C1 118.9(7) . . ?
C13 C12 C11 124.6(9) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C14 C13 C12 115.7(9) . . ?
C14 C13 H13 122.2 . . ?
C12 C13 H13 122.2 . . ?
C13 C14 C15 124.2(8) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 117.5(9) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C11 122.7(9) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
S4 C40 H9A 109.5 . . ?
S4 C40 H9B 109.5 . . ?
H9A C40 H9B 109.5 . . ?
S4 C40 H9C 109.5 . . ?
H9A C40 H9C 109.5 . . ?
H9B C40 H9C 109.5 . . ?
S5 C50 H18A 109.5 . . ?
S5 C50 H18B 109.5 . . ?
H18A C50 H18B 109.5 . . ?
S5 C50 H18C 109.5 . . ?
H18A C50 H18C 109.5 . . ?
H18B C50 H18C 109.5 . . ?
S6 C60 H27A 109.5 . . ?
S6 C60 H27B 109.5 . . ?
H27A C60 H27B 109.5 . . ?
S6 C60 H27C 109.5 . . ?
H27A C60 H27C 109.5 . . ?
H27B C60 H27C 109.5 . . ?
C76 C71 C72 114.9(7) . . ?
C76 C71 C7 119.9(6) . . ?
C72 C71 C7 125.2(7) . . ?
C73 C72 C71 121.9(8) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 117.8(8) . . ?
C72 C73 H73 121.1 . . ?
C74 C73 H73 121.1 . . ?
C75 C74 C73 123.8(7) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C74 C75 C76 117.8(7) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C75 C76 C71 123.7(8) . . ?
C75 C76 H76 118.1 . . ?
C71 C76 H76 118.1 . . ?

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 C1 C2 2.2(11) . . . . ?
Co1 O1 C1 C11 -176.2(5) . . . . ?
O1 C1 C2 C3 1.3(12) . . . . ?
C11 C1 C2 C3 179.7(7) . . . . ?
C1 C2 C3 S1 -1.4(11) . . . . ?
C1 C2 C3 S4 177.8(6) . . . . ?
Co1 S1 C3 C2 -1.3(7) . . . . ?
Co1 S1 C3 S4 179.6(3) . . . . ?
C40 S4 C3 C2 -175.3(6) . . . . ?
C40 S4 C3 S1 4.0(6) . . . . ?
Co1 O2 C4 C5 -0.3(11) . . . . ?
Co1 O2 C4 C41 -177.3(4) . . . . ?
O2 C4 C5 C6 -9.4(13) . . . . ?
C41 C4 C5 C6 167.4(7) . . . . ?
C4 C5 C6 S2 5.2(13) . . . . ?
C4 C5 C6 S5 -172.1(7) . . . . ?
Co1 S2 C6 C5 5.3(8) . . . . ?
Co1 S2 C6 S5 -177.5(3) . . . . ?
C50 S5 C6 C5 -179.6(6) . . . . ?
C50 S5 C6 S2 2.8(6) . . . . ?
Co1 O3 C7 C8 11.8(10) . . . . ?
Co1 O3 C7 C71 -168.7(4) . . . . ?
O3 C7 C8 C9 -5.4(12) . . . . ?
C71 C7 C8 C9 175.2(7) . . . . ?
C7 C8 C9 S3 -2.1(12) . . . . ?
C7 C8 C9 S6 175.5(6) . . . . ?
Co1 S3 C9 C8 2.5(7) . . . . ?
Co1 S3 C9 S6 -175.0(3) . . . . ?
C60 S6 C9 C8 -176.6(6) . . . . ?
C60 S6 C9 S3 1.3(6) . . . . ?
O2 C4 C41 C46 28.9(10) . . . . ?
C5 C4 C41 C46 -148.4(8) . . . . ?
O2 C4 C41 C42 -150.5(8) . . . . ?
C5 C4 C41 C42 32.2(12) . . . . ?
C46 C41 C42 N43 -0.9(15) . . . . ?
C4 C41 C42 N43 178.5(9) . . . . ?
C41 C42 N43 C44 3.5(16) . . . . ?
C42 N43 C44 C45 -1.2(16) . . . . ?
N43 C44 C45 C46 -3.5(17) . . . . ?
C42 C41 C46 C45 -4.0(13) . . . . ?
C4 C41 C46 C45 176.6(8) . . . . ?
C44 C45 C46 C41 6.0(14) . . . . ?
O1 C1 C11 C16 -147.6(7) . . . . ?
C2 C1 C11 C16 33.8(11) . . . . ?
O1 C1 C11 C12 28.8(10) . . . . ?
C2 C1 C11 C12 -149.8(7) . . . . ?
C16 C11 C12 C13 -0.2(12) . . . . ?
C1 C11 C12 C13 -177.0(8) . . . . ?
C11 C12 C13 C14 1.4(13) . . . . ?
C12 C13 C14 C15 -1.5(15) . . . . ?
C13 C14 C15 C16 0.5(15) . . . . ?
C14 C15 C16 C11 0.8(13) . . . . ?
C12 C11 C16 C15 -0.9(12) . . . . ?
C1 C11 C16 C15 175.7(8) . . . . ?
O3 C7 C71 C76 -4.9(9) . . . . ?
C8 C7 C71 C76 174.6(7) . . . . ?
O3 C7 C71 C72 175.1(7) . . . . ?
C8 C7 C71 C72 -5.4(10) . . . . ?
C76 C71 C72 C73 -2.3(12) . . . . ?
C7 C71 C72 C73 177.7(7) . . . . ?
C71 C72 C73 C74 1.3(13) . . . . ?
C72 C73 C74 C75 0.3(13) . . . . ?
C73 C74 C75 C76 -0.7(12) . . . . ?
C74 C75 C76 C71 -0.5(12) . . . . ?
C72 C71 C76 C75 1.9(11) . . . . ?
C7 C71 C76 C75 -178.1(7) . . . . ?

_refine_diff_density_max         3.741
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.180

_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.54Ang From O1       4.01 eA-3  
RESPONSE: this peak is close to the metal. 
            It is a false peak due to the
            poor quality of the data a fact confirmed by 
            the fact that it cannot be refined successfully
;
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.68
RESPONSE: this peak is close to the metal. 
          It is a false peak due to the
            poor quality of the data confirmed  
            by the fact that it cannot be refined successfully

;

# end Validation Reply Form







####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2408946'
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Co O3 S6'
_chemical_formula_weight         686.80

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'
Co Co 0.3494 0.9721 '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'

_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                   9.2794(14)
_cell_length_b                   10.1170(15)
_cell_length_c                   16.783(3)
_cell_angle_alpha                95.151(4)
_cell_angle_beta                 93.888(4)
_cell_angle_gamma                110.497(4)
_cell_volume                     1461.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19843
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      28351

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford DiffractionX-Calibur System'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19843
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6709
_reflns_number_gt                5057
_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       'Oxford Diffraction Crysalis'
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0503P)²+2.7146P] 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         6709
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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 0.31597(5) 0.40381(5) 0.24617(3) 0.01582(13) Uani 1 1 d . . . . .
S1 S 0.36898(10) 0.32930(9) 0.12811(5) 0.0183(2) Uani 1 1 d . . . . .
S2 S 0.39993(11) 0.24568(10) 0.29360(6) 0.0193(2) Uani 1 1 d . . . . .
S3 S 0.08752(10) 0.23089(9) 0.22365(6) 0.0185(2) Uani 1 1 d . . . . .
S4 S 0.62363(11) 0.40419(11) 0.02455(6) 0.0241(2) Uani 1 1 d . . . . .
S5 S 0.42225(12) 0.12355(11) 0.44398(6) 0.0255(2) Uani 1 1 d . . . . .
S6 S -0.23355(11) 0.18628(11) 0.16041(7) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.5131(3) 0.5519(3) 0.27887(15) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.2626(3) 0.4768(3) 0.34541(15) 0.0183(5) Uani 1 1 d . . . . .
O3 O 0.2601(3) 0.5486(3) 0.19782(15) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.5536(4) 0.4351(4) 0.1157(2) 0.0151(7) Uani 1 1 d . . . . .
C2 C 0.6542(4) 0.5478(4) 0.1664(2) 0.0222(8) Uani 1 1 d . . . . .
H2 H 0.748154 0.596004 0.147599 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6330(4) 0.5998(4) 0.2436(2) 0.0173(7) Uani 1 1 d . . . . .
C4 C 0.7596(4) 0.7250(4) 0.2899(2) 0.0187(8) Uani 1 1 d . . . . .
C5 C 0.9103(4) 0.7696(4) 0.2715(2) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.938209 0.719882 0.229665 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0217(5) 0.8906(4) 0.3161(3) 0.0273(9) Uani 1 1 d . . . . .
H6 H 1.122921 0.922626 0.302901 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9805(5) 0.9633(4) 0.3805(2) 0.0249(9) Uani 1 1 d . . . . .
H7 H 1.054398 1.043037 0.410270 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8360(5) 0.9178(4) 0.3987(2) 0.0229(8) Uani 1 1 d . . . . .
H8 H 0.809895 0.966033 0.441877 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7216(4) 0.7989(4) 0.3547(2) 0.0195(8) Uani 1 1 d . . . . .
H9 H 0.620700 0.769174 0.368509 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3741(4) 0.2488(4) 0.3931(2) 0.0174(7) Uani 1 1 d . . . . .
C12 C 0.3222(4) 0.3360(4) 0.4400(2) 0.0208(8) Uani 1 1 d . . . . .
H12 H 0.317014 0.320731 0.493768 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2749(4) 0.4476(4) 0.4167(2) 0.0173(7) Uani 1 1 d . . . . .
C14 C 0.2312(4) 0.5380(4) 0.4790(2) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.2571(4) 0.5327(4) 0.5608(2) 0.0211(8) Uani 1 1 d . . . . .
H15 H 0.306829 0.473875 0.578909 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2085(5) 0.6161(4) 0.6163(2) 0.0254(9) Uani 1 1 d . . . . .
H16 H 0.223705 0.610216 0.670996 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1385(4) 0.7066(4) 0.5906(2) 0.0229(8) Uani 1 1 d . . . . .
H17 H 0.106624 0.761975 0.627620 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1159(5) 0.7142(4) 0.5082(3) 0.0266(9) Uani 1 1 d . . . . .
H18 H 0.069488 0.775533 0.490260 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1621(4) 0.6311(4) 0.4531(2) 0.0219(8) Uani 1 1 d . . . . .
H19 H 0.146921 0.637309 0.398427 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0380(4) 0.2973(4) 0.1789(2) 0.0194(8) Uani 1 1 d . . . . .
C22 C -0.0073(4) 0.4288(4) 0.1528(2) 0.0224(8) Uani 1 1 d . . . . .
H22 H -0.090524 0.443597 0.126261 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1346(4) 0.5429(4) 0.1616(2) 0.0160(7) Uani 1 1 d . . . . .
C24 C 0.1402(4) 0.6761(4) 0.1268(2) 0.0180(7) Uani 1 1 d . . . . .
C25 C 0.0355(4) 0.6764(4) 0.0632(2) 0.0221(8) Uani 1 1 d . . . . .
H25 H -0.039860 0.591277 0.039819 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0430(5) 0.8032(4) 0.0345(2) 0.0272(9) Uani 1 1 d . . . . .
H26 H -0.028631 0.803048 -0.007088 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1577(5) 0.9301(4) 0.0681(3) 0.0299(9) Uani 1 1 d . . . . .
H27 H 0.163046 1.015081 0.049158 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2642(5) 0.9293(4) 0.1302(3) 0.0280(9) Uani 1 1 d . . . . .
H28 H 0.342405 1.013930 0.151867 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2550(4) 0.8046(4) 0.1597(2) 0.0216(8) Uani 1 1 d . . . . .
H29 H 0.325809 0.805762 0.201959 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4732(5) 0.2506(5) -0.0294(3) 0.0352(11) Uani 1 1 d . . . . .
H20A H 0.456593 0.170996 0.000512 0.053 Uiso 1 1 calc R U . . .
H20B H 0.503451 0.228985 -0.081137 0.053 Uiso 1 1 calc R U . . .
H20C H 0.379247 0.269957 -0.036489 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4773(5) 0.0179(4) 0.3699(2) 0.0269(9) Uani 1 1 d . . . . .
H40A H 0.394359 -0.023373 0.327440 0.040 Uiso 1 1 calc R U . . .
H40B H 0.499188 -0.056397 0.394127 0.040 Uiso 1 1 calc R U . . .
H40C H 0.567929 0.076471 0.348283 0.040 Uiso 1 1 calc R U . . .
C60 C -0.2411(5) 0.0202(4) 0.1918(3) 0.0273(9) Uani 1 1 d . . . . .
H60A H -0.177583 -0.017050 0.160784 0.041 Uiso 1 1 calc R U . . .
H60B H -0.346031 -0.045679 0.183588 0.041 Uiso 1 1 calc R U . . .
H60C H -0.203821 0.033903 0.247777 0.041 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 O1 1.920(2) . ?
Co1 O2 1.926(2) . ?
Co1 O3 1.939(2) . ?
Co1 S2 2.1950(10) . ?
Co1 S1 2.2045(11) . ?
Co1 S3 2.2074(10) . ?
S1 C1 1.712(4) . ?
S2 C11 1.703(4) . ?
S3 C21 1.700(4) . ?
S4 C1 1.746(3) . ?
S4 C20 1.800(4) . ?
S5 C11 1.753(4) . ?
S5 C40 1.783(4) . ?
S6 C21 1.756(4) . ?
S6 C60 1.785(4) . ?
O1 C3 1.260(4) . ?
O2 C13 1.266(4) . ?
O3 C23 1.258(4) . ?
C1 C2 1.367(5) . ?
C2 C3 1.407(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.498(5) . ?
C4 C5 1.377(5) . ?
C4 C9 1.400(5) . ?
C5 C6 1.404(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.324(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.361(5) . ?
C12 C13 1.422(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.496(5) . ?
C14 C15 1.388(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.401(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.378(5) . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.501(5) . ?
C24 C25 1.396(5) . ?
C24 C29 1.397(5) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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
O1 Co1 O2 82.97(11) . . ?
O1 Co1 O3 85.51(11) . . ?
O2 Co1 O3 86.32(11) . . ?
O1 Co1 S2 91.01(8) . . ?
O2 Co1 S2 98.07(8) . . ?
O3 Co1 S2 174.04(8) . . ?
O1 Co1 S1 97.62(8) . . ?
O2 Co1 S1 175.92(8) . . ?
O3 Co1 S1 89.70(8) . . ?
S2 Co1 S1 85.97(4) . . ?
O1 Co1 S3 173.30(8) . . ?
O2 Co1 S3 91.53(8) . . ?
O3 Co1 S3 98.00(8) . . ?
S2 Co1 S3 85.96(4) . . ?
S1 Co1 S3 88.15(4) . . ?
C1 S1 Co1 107.45(12) . . ?
C11 S2 Co1 107.29(13) . . ?
C21 S3 Co1 107.52(13) . . ?
C1 S4 C20 105.15(19) . . ?
C11 S5 C40 106.07(19) . . ?
C21 S6 C60 105.26(19) . . ?
C3 O1 Co1 132.4(2) . . ?
C13 O2 Co1 132.0(2) . . ?
C23 O3 Co1 130.7(2) . . ?
C2 C1 S1 128.6(3) . . ?
C2 C1 S4 114.0(3) . . ?
S1 C1 S4 117.3(2) . . ?
C1 C2 C3 128.0(3) . . ?
C1 C2 H2 116.0 . . ?
C3 C2 H2 116.0 . . ?
O1 C3 C2 125.8(3) . . ?
O1 C3 C4 114.8(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C9 119.1(3) . . ?
C5 C4 C3 123.0(3) . . ?
C9 C4 C3 117.9(3) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.7(3) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C12 C11 S2 129.4(3) . . ?
C12 C11 S5 114.4(3) . . ?
S2 C11 S5 116.2(2) . . ?
C11 C12 C13 127.8(4) . . ?
C11 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
O2 C13 C12 125.1(3) . . ?
O2 C13 C14 115.3(3) . . ?
C12 C13 C14 119.6(3) . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 C13 122.5(3) . . ?
C19 C14 C13 118.3(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C22 C21 S3 128.6(3) . . ?
C22 C21 S6 113.7(3) . . ?
S3 C21 S6 117.7(2) . . ?
C21 C22 C23 127.7(3) . . ?
C21 C22 H22 116.1 . . ?
C23 C22 H22 116.1 . . ?
O3 C23 C22 127.0(3) . . ?
O3 C23 C24 114.8(3) . . ?
C22 C23 C24 118.1(3) . . ?
C25 C24 C29 118.8(3) . . ?
C25 C24 C23 122.6(3) . . ?
C29 C24 C23 118.5(3) . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S5 C40 H40A 109.5 . . ?
S5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
Co1 S1 C1 C2 -1.1(4) . . . . ?
Co1 S1 C1 S4 -177.42(15) . . . . ?
C20 S4 C1 C2 178.9(3) . . . . ?
C20 S4 C1 S1 -4.2(3) . . . . ?
S1 C1 C2 C3 3.7(6) . . . . ?
S4 C1 C2 C3 -179.9(3) . . . . ?
Co1 O1 C3 C2 -2.8(5) . . . . ?
Co1 O1 C3 C4 176.0(2) . . . . ?
C1 C2 C3 O1 -1.9(6) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
O1 C3 C4 C5 163.4(3) . . . . ?
C2 C3 C4 C5 -17.8(5) . . . . ?
O1 C3 C4 C9 -16.6(5) . . . . ?
C2 C3 C4 C9 162.3(3) . . . . ?
C9 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
C3 C4 C9 C8 -179.0(3) . . . . ?
C7 C8 C9 C4 0.3(6) . . . . ?
Co1 S2 C11 C12 -4.2(4) . . . . ?
Co1 S2 C11 S5 176.41(15) . . . . ?
C40 S5 C11 C12 177.3(3) . . . . ?
C40 S5 C11 S2 -3.3(3) . . . . ?
S2 C11 C12 C13 0.4(6) . . . . ?
S5 C11 C12 C13 179.8(3) . . . . ?
Co1 O2 C13 C12 -6.5(5) . . . . ?
Co1 O2 C13 C14 175.2(2) . . . . ?
C11 C12 C13 O2 5.7(6) . . . . ?
C11 C12 C13 C14 -176.0(4) . . . . ?
O2 C13 C14 C15 -171.3(3) . . . . ?
C12 C13 C14 C15 10.3(5) . . . . ?
O2 C13 C14 C19 8.6(5) . . . . ?
C12 C13 C14 C19 -169.9(3) . . . . ?
C19 C14 C15 C16 2.5(6) . . . . ?
C13 C14 C15 C16 -177.6(3) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C15 C14 C19 C18 -1.8(6) . . . . ?
C13 C14 C19 C18 178.3(3) . . . . ?
Co1 S3 C21 C22 5.9(4) . . . . ?
Co1 S3 C21 S6 -175.44(17) . . . . ?
C60 S6 C21 C22 175.6(3) . . . . ?
C60 S6 C21 S3 -3.3(3) . . . . ?
S3 C21 C22 C23 -4.3(7) . . . . ?
S6 C21 C22 C23 177.0(3) . . . . ?
Co1 O3 C23 C22 6.4(6) . . . . ?
Co1 O3 C23 C24 -175.5(2) . . . . ?
C21 C22 C23 O3 -2.8(7) . . . . ?
C21 C22 C23 C24 179.1(4) . . . . ?
O3 C23 C24 C25 157.2(3) . . . . ?
C22 C23 C24 C25 -24.5(5) . . . . ?
O3 C23 C24 C29 -23.0(5) . . . . ?
C22 C23 C24 C29 155.4(4) . . . . ?
C29 C24 C25 C26 -1.7(6) . . . . ?
C23 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C27 C28 C29 C24 1.3(6) . . . . ?
C25 C24 C29 C28 0.3(6) . . . . ?
C23 C24 C29 C28 -179.6(3) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2408944'
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Co O7 S6'
_chemical_formula_weight         674.71

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.1538(13)
_cell_length_b                   10.0750(6)
_cell_length_c                   31.2269(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.408(3)
_cell_angle_gamma                90
_cell_volume                     5944.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46140
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      28.351

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ABSPACK
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction X-Calibur System'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46140
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7421
_reflns_number_gt                6153
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Oxford Diffraction Crysalis'
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0352P)²+23.3416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7421
_refine_ls_number_parameters     352
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_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 0.26319(2) 0.57521(3) 0.60432(2) 0.01298(8) Uani 1 1 d . . . . .
S1 S 0.26245(3) 0.51254(6) 0.53664(2) 0.01614(13) Uani 1 1 d . . . . .
S2 S 0.33669(3) 0.73477(6) 0.59363(2) 0.01678(13) Uani 1 1 d . . . . .
S3 S 0.17694(3) 0.71108(6) 0.57648(2) 0.01670(13) Uani 1 1 d . . . . .
S4 S 0.34014(4) 0.33507(7) 0.48572(2) 0.02162(14) Uani 1 1 d . . . . .
S5 S 0.37946(4) 1.00017(7) 0.62815(2) 0.02564(16) Uani 1 1 d . . . . .
S6 S 0.03556(3) 0.68400(6) 0.52191(2) 0.01866(13) Uani 1 1 d . . . . .
O1 O 0.34234(9) 0.46679(17) 0.63109(6) 0.0155(3) Uani 1 1 d . . . . .
O2 O 0.25292(9) 0.62545(17) 0.66261(6) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.20337(9) 0.42681(17) 0.61438(6) 0.0163(4) Uani 1 1 d . . . . .
O15 O 0.49298(10) 0.26455(19) 0.62797(6) 0.0216(4) Uani 1 1 d . . . . .
O45 O 0.24552(12) 0.8607(2) 0.74568(7) 0.0284(5) Uani 1 1 d . . . . .
O75 O 0.04609(10) 0.2382(2) 0.58970(8) 0.0311(5) Uani 1 1 d . . . . .
C1 C 0.38569(13) 0.3987(2) 0.61361(8) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.38282(14) 0.3677(2) 0.56944(8) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.419459 0.316044 0.562276 0.021 Uiso 1 1 calc R U . . .
C3 C 0.33086(13) 0.4065(2) 0.53554(8) 0.0158(5) Uani 1 1 d . . . . .
C4 C 0.26251(13) 0.7374(2) 0.68139(8) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.29709(15) 0.8489(3) 0.66724(9) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.295819 0.926996 0.682966 0.027 Uiso 1 1 calc R U . . .
C6 C 0.33285(14) 0.8527(2) 0.63201(9) 0.0174(5) Uani 1 1 d . . . . .
C7 C 0.14094(13) 0.4014(2) 0.59625(8) 0.0161(5) Uani 1 1 d . . . . .
C8 C 0.09589(13) 0.4815(3) 0.56635(9) 0.0173(5) Uani 1 1 d . . . . .
H8 H 0.055345 0.441455 0.551402 0.021 Uiso 1 1 calc R U . . .
C9 C 0.10644(13) 0.6132(2) 0.55729(8) 0.0147(5) Uani 1 1 d . . . . .
C11 C 0.44631(13) 0.3475(2) 0.64398(9) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.46848(14) 0.3699(3) 0.68664(9) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.446554 0.423303 0.704797 0.029 Uiso 1 1 calc R U . . .
C13 C 0.53203(15) 0.2958(3) 0.69841(9) 0.0265(6) Uani 1 1 d . . . . .
H13 H 0.559554 0.290700 0.725806 0.032 Uiso 1 1 calc R U . . .
C14 C 0.54444(15) 0.2345(3) 0.66210(9) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.582845 0.179271 0.660523 0.029 Uiso 1 1 calc R U . . .
C41 C 0.23449(14) 0.7461(2) 0.72195(8) 0.0174(5) Uani 1 1 d . . . . .
C42 C 0.19799(13) 0.6585(3) 0.74273(9) 0.0183(5) Uani 1 1 d . . . . .
H42 H 0.183958 0.573544 0.733400 0.022 Uiso 1 1 calc R U . . .
C43 C 0.18523(14) 0.7212(3) 0.78146(9) 0.0207(5) Uani 1 1 d . . . . .
H43 H 0.161349 0.685606 0.802430 0.025 Uiso 1 1 calc R U . . .
C44 C 0.21474(16) 0.8429(3) 0.78169(9) 0.0267(6) Uani 1 1 d . . . . .
H44 H 0.214173 0.905841 0.803403 0.032 Uiso 1 1 calc R U . . .
C71 C 0.11372(14) 0.2736(3) 0.60817(9) 0.0223(6) Uani 1 1 d . . . . .
C72 C 0.14346(17) 0.1768(3) 0.63510(12) 0.0339(7) Uani 1 1 d . . . . .
H72 H 0.188641 0.176729 0.651436 0.041 Uiso 1 1 calc R U . . .
C73 C 0.0916(2) 0.0747(4) 0.63339(15) 0.0526(11) Uani 1 1 d . . . . .
H73 H 0.096293 -0.005231 0.648459 0.063 Uiso 1 1 calc R U . . .
C74 C 0.03489(19) 0.1161(3) 0.60599(14) 0.0474(10) Uani 1 1 d . . . . .
H74 H -0.006799 0.067791 0.598951 0.057 Uiso 1 1 calc R U . . .
C40 C 0.26480(16) 0.3939(3) 0.44836(9) 0.0280(6) Uani 1 1 d . . . . .
H40A H 0.261721 0.346847 0.421386 0.042 Uiso 1 1 calc R U . . .
H40B H 0.270051 0.487134 0.443346 0.042 Uiso 1 1 calc R U . . .
H40C H 0.222463 0.379166 0.460429 0.042 Uiso 1 1 calc R U . . .
C50 C 0.41366(16) 0.9850(3) 0.57823(10) 0.0274(6) Uani 1 1 d . . . . .
H50A H 0.375160 0.973969 0.554631 0.041 Uiso 1 1 calc R U . . .
H50B H 0.444373 0.909240 0.579736 0.041 Uiso 1 1 calc R U . . .
H50C H 0.439749 1.063604 0.573611 0.041 Uiso 1 1 calc R U . . .
C60 C 0.06381(16) 0.8492(3) 0.51212(11) 0.0298(7) Uani 1 1 d . . . . .
H70A H 0.027858 0.892856 0.491993 0.045 Uiso 1 1 calc R U . . .
H70B H 0.106884 0.845501 0.500178 0.045 Uiso 1 1 calc R U . . .
H70C H 0.071834 0.897623 0.538944 0.045 Uiso 1 1 calc R U . . .
O1W O 0.41187(17) 0.6503(3) 0.76193(10) 0.0646(10) Uani 1 1 d D . . . .
H2W H 0.440(2) 0.721(3) 0.7591(16) 0.077 Uiso 1 1 d D U . . .
H1W H 0.421(3) 0.602(4) 0.7434(12) 0.077 Uiso 1 1 d D 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 O2 1.9300(18) . ?
Co1 O3 1.9402(17) . ?
Co1 O1 1.9433(17) . ?
Co1 S2 2.1980(7) . ?
Co1 S1 2.2038(7) . ?
Co1 S3 2.2112(7) . ?
S1 C3 1.695(3) . ?
S2 C6 1.698(3) . ?
S3 C9 1.700(3) . ?
S4 C3 1.749(3) . ?
S4 C40 1.801(3) . ?
S5 C6 1.748(3) . ?
S5 C50 1.793(3) . ?
S6 C9 1.755(3) . ?
S6 C60 1.791(3) . ?
O1 C1 1.267(3) . ?
O2 C4 1.271(3) . ?
O3 C7 1.263(3) . ?
O15 C14 1.362(3) . ?
O15 C11 1.376(3) . ?
O45 C44 1.364(3) . ?
O45 C41 1.370(3) . ?
O75 C74 1.362(4) . ?
O75 C71 1.376(3) . ?
C1 C2 1.406(4) . ?
C1 C11 1.468(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C4 C5 1.411(4) . ?
C4 C41 1.457(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.416(3) . ?
C7 C71 1.460(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C11 C12 1.350(4) . ?
C12 C13 1.424(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C41 C42 1.355(4) . ?
C42 C43 1.421(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.349(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C71 C72 1.351(4) . ?
C72 C73 1.425(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.334(5) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C60 H70A 0.9600 . ?
C60 H70B 0.9600 . ?
C60 H70C 0.9600 . ?
O1W H2W 0.907(19) . ?
O1W H1W 0.799(19) . ?

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 O3 84.01(8) . . ?
O2 Co1 O1 86.23(7) . . ?
O3 Co1 O1 86.39(7) . . ?
O2 Co1 S2 96.78(6) . . ?
O3 Co1 S2 176.39(6) . . ?
O1 Co1 S2 90.14(6) . . ?
O2 Co1 S1 173.72(6) . . ?
O3 Co1 S1 91.32(6) . . ?
O1 Co1 S1 97.69(6) . . ?
S2 Co1 S1 88.15(3) . . ?
O2 Co1 S3 91.36(6) . . ?
O3 Co1 S3 96.76(6) . . ?
O1 Co1 S3 175.83(6) . . ?
S2 Co1 S3 86.76(3) . . ?
S1 Co1 S3 85.01(3) . . ?
C3 S1 Co1 108.44(9) . . ?
C6 S2 Co1 107.57(9) . . ?
C9 S3 Co1 106.20(9) . . ?
C3 S4 C40 104.68(13) . . ?
C6 S5 C50 104.52(13) . . ?
C9 S6 C60 105.10(13) . . ?
C1 O1 Co1 129.70(16) . . ?
C4 O2 Co1 129.69(16) . . ?
C7 O3 Co1 128.65(16) . . ?
C14 O15 C11 106.3(2) . . ?
C44 O45 C41 106.6(2) . . ?
C74 O75 C71 105.8(2) . . ?
O1 C1 C2 128.3(2) . . ?
O1 C1 C11 114.6(2) . . ?
C2 C1 C11 117.1(2) . . ?
C3 C2 C1 126.5(2) . . ?
C3 C2 H2 116.8 . . ?
C1 C2 H2 116.8 . . ?
C2 C3 S1 128.6(2) . . ?
C2 C3 S4 113.50(19) . . ?
S1 C3 S4 117.94(15) . . ?
O2 C4 C5 127.0(2) . . ?
O2 C4 C41 114.1(2) . . ?
C5 C4 C41 118.9(2) . . ?
C6 C5 C4 126.0(2) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C5 C6 S2 128.6(2) . . ?
C5 C6 S5 113.71(19) . . ?
S2 C6 S5 117.69(15) . . ?
O3 C7 C8 127.6(2) . . ?
O3 C7 C71 114.6(2) . . ?
C8 C7 C71 117.8(2) . . ?
C9 C8 C7 126.2(2) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
C8 C9 S3 128.4(2) . . ?
C8 C9 S6 113.32(19) . . ?
S3 C9 S6 118.32(14) . . ?
C12 C11 O15 110.0(2) . . ?
C12 C11 C1 131.8(2) . . ?
O15 C11 C1 118.1(2) . . ?
C11 C12 C13 106.5(3) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 H12 126.7 . . ?
C14 C13 C12 106.5(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
C13 C14 O15 110.6(2) . . ?
C13 C14 H14 124.7 . . ?
O15 C14 H14 124.7 . . ?
C42 C41 O45 109.6(2) . . ?
C42 C41 C4 132.0(2) . . ?
O45 C41 C4 118.3(2) . . ?
C41 C42 C43 107.0(2) . . ?
C41 C42 H42 126.5 . . ?
C43 C42 H42 126.5 . . ?
C44 C43 C42 106.2(2) . . ?
C44 C43 H43 126.9 . . ?
C42 C43 H43 126.9 . . ?
C43 C44 O45 110.6(2) . . ?
C43 C44 H44 124.7 . . ?
O45 C44 H44 124.7 . . ?
C72 C71 O75 110.2(2) . . ?
C72 C71 C7 131.6(3) . . ?
O75 C71 C7 118.2(2) . . ?
C71 C72 C73 106.1(3) . . ?
C71 C72 H72 127.0 . . ?
C73 C72 H72 127.0 . . ?
C74 C73 C72 106.8(3) . . ?
C74 C73 H73 126.6 . . ?
C72 C73 H73 126.6 . . ?
C73 C74 O75 111.1(3) . . ?
C73 C74 H74 124.4 . . ?
O75 C74 H74 124.4 . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S5 C50 H50A 109.5 . . ?
S5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S6 C60 H70A 109.5 . . ?
S6 C60 H70B 109.5 . . ?
H70A C60 H70B 109.5 . . ?
S6 C60 H70C 109.5 . . ?
H70A C60 H70C 109.5 . . ?
H70B C60 H70C 109.5 . . ?
H2W O1W H1W 101(3) . . ?

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 C1 C2 -9.7(4) . . . . ?
Co1 O1 C1 C11 169.96(16) . . . . ?
O1 C1 C2 C3 0.1(4) . . . . ?
C11 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 S1 6.9(4) . . . . ?
C1 C2 C3 S4 -173.8(2) . . . . ?
Co1 S1 C3 C2 -3.7(3) . . . . ?
Co1 S1 C3 S4 177.06(11) . . . . ?
C40 S4 C3 C2 177.2(2) . . . . ?
C40 S4 C3 S1 -3.46(19) . . . . ?
Co1 O2 C4 C5 -14.0(4) . . . . ?
Co1 O2 C4 C41 166.75(17) . . . . ?
O2 C4 C5 C6 -6.3(5) . . . . ?
C41 C4 C5 C6 173.0(3) . . . . ?
C4 C5 C6 S2 8.0(5) . . . . ?
C4 C5 C6 S5 -171.8(2) . . . . ?
Co1 S2 C6 C5 6.5(3) . . . . ?
Co1 S2 C6 S5 -173.70(12) . . . . ?
C50 S5 C6 C5 -175.2(2) . . . . ?
C50 S5 C6 S2 5.0(2) . . . . ?
Co1 O3 C7 C8 -6.1(4) . . . . ?
Co1 O3 C7 C71 173.78(17) . . . . ?
O3 C7 C8 C9 -12.9(4) . . . . ?
C71 C7 C8 C9 167.2(3) . . . . ?
C7 C8 C9 S3 4.2(4) . . . . ?
C7 C8 C9 S6 -174.8(2) . . . . ?
Co1 S3 C9 C8 15.8(3) . . . . ?
Co1 S3 C9 S6 -165.31(11) . . . . ?
C60 S6 C9 C8 -176.0(2) . . . . ?
C60 S6 C9 S3 4.9(2) . . . . ?
C14 O15 C11 C12 0.8(3) . . . . ?
C14 O15 C11 C1 178.5(2) . . . . ?
O1 C1 C11 C12 -7.6(4) . . . . ?
C2 C1 C11 C12 172.1(3) . . . . ?
O1 C1 C11 O15 175.3(2) . . . . ?
C2 C1 C11 O15 -5.0(3) . . . . ?
O15 C11 C12 C13 -0.8(3) . . . . ?
C1 C11 C12 C13 -178.1(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 O15 -0.1(3) . . . . ?
C11 O15 C14 C13 -0.4(3) . . . . ?
C44 O45 C41 C42 -0.3(3) . . . . ?
C44 O45 C41 C4 -179.7(2) . . . . ?
O2 C4 C41 C42 -2.6(4) . . . . ?
C5 C4 C41 C42 178.1(3) . . . . ?
O2 C4 C41 O45 176.7(2) . . . . ?
C5 C4 C41 O45 -2.7(4) . . . . ?
O45 C41 C42 C43 0.1(3) . . . . ?
C4 C41 C42 C43 179.4(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 O45 -0.2(3) . . . . ?
C41 O45 C44 C43 0.3(3) . . . . ?
C74 O75 C71 C72 -0.1(4) . . . . ?
C74 O75 C71 C7 179.5(3) . . . . ?
O3 C7 C71 C72 -0.3(5) . . . . ?
C8 C7 C71 C72 179.6(3) . . . . ?
O3 C7 C71 O75 -179.8(2) . . . . ?
C8 C7 C71 O75 0.1(4) . . . . ?
O75 C71 C72 C73 0.1(4) . . . . ?
C7 C71 C72 C73 -179.4(3) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C72 C73 C74 O75 -0.1(5) . . . . ?
C71 O75 C74 C73 0.1(5) . . . . ?

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
C8 H8 S6 0.93 2.93 3.801(3) 157.1 5_566
C42 H42 O45 0.93 2.56 3.190(3) 125.3 4_546
C44 H44 O1 0.93 2.54 3.338(3) 144.0 4_556
C44 H44 O2 0.93 2.49 3.341(3) 152.2 4_556
C50 H50B O75 0.96 2.58 3.528(4) 168.8 3
C50 H50C S6 0.96 2.90 3.729(3) 145.2 3
C42 H42 O45 0.93 2.56 3.190(3) 125.3 4_546
C44 H44 O1 0.93 2.54 3.338(3) 144.0 4_556
C44 H44 O2 0.93 2.49 3.341(3) 152.2 4_556
C8 H8 S6 0.93 2.93 3.801(3) 157.1 5_566
C50 H50B O75 0.96 2.58 3.528(4) 168.8 3
C50 H50C S6 0.96 2.90 3.729(3) 145.2 3

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.095



