# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Co_8b
_database_code_depnum_ccdc_archive 'CCDC 2374724'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H65 Cl Co N3 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         862.58

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9335(16)
_cell_length_b                   14.234(2)
_cell_length_c                   18.782(3)
_cell_angle_alpha                82.252(5)
_cell_angle_beta                 79.018(5)
_cell_angle_gamma                68.513(4)
_cell_volume                     2663.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.4530
_cell_measurement_theta_max      26.2043
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920

_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            100607
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             10928
_reflns_number_gt                8073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1411
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_number_reflns         10928
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.43481(3) 0.36873(2) 0.35403(2) 0.02685(11) Uani d . . . 1 . .
Cl Cl1 0.44267(7) 0.30839(5) 0.46738(3) 0.04867(18) Uani d . . . 1 . .
S S1 0.39453(5) 0.25499(4) 0.29274(3) 0.03169(15) Uani d . . . 1 . .
S S2 0.85736(6) -0.05072(4) 0.21201(4) 0.03779(16) Uani d . . . 1 . .
S S3 0.65113(5) 0.33462(4) 0.29459(3) 0.03081(15) Uani d . . . 1 . .
N N1 0.77781(17) 0.14155(13) 0.25138(10) 0.0260(4) Uani d . . . 1 . .
N N2 0.61319(17) 0.08997(13) 0.24972(10) 0.0270(4) Uani d . . . 1 . .
N N3 0.24046(17) 0.56610(13) 0.30070(10) 0.0286(4) Uani d . . . 1 . .
C C1 0.9104(2) 0.14249(16) 0.24723(13) 0.0282(5) Uani d . . . 1 . .
C C2 0.9597(2) 0.13068(17) 0.31225(14) 0.0342(5) Uani d . . . 1 . .
C C3 1.0868(2) 0.1345(2) 0.30668(16) 0.0465(7) Uani d . . . 1 . .
H H3 1.124324 0.127703 0.349574 0.056000 Uiso calc U . R 1 . .
C C4 1.1589(2) 0.1479(2) 0.23997(18) 0.0533(8) Uani d . . . 1 . .
H H4 1.245754 0.149458 0.237396 0.064000 Uiso calc U . R 1 . .
C C5 1.1066(3) 0.1590(2) 0.17723(16) 0.0479(7) Uani d . . . 1 . .
H H5 1.158010 0.168056 0.131752 0.057000 Uiso calc U . R 1 . .
C C6 0.9799(2) 0.15722(18) 0.17895(13) 0.0347(5) Uani d . . . 1 . .
C C7 0.7502(2) 0.05940(16) 0.23758(12) 0.0267(5) Uani d . . . 1 . .
C C8 0.5565(2) 0.18812(16) 0.27086(12) 0.0258(5) Uani d . . . 1 . .
C C9 0.6637(2) 0.22089(16) 0.27158(11) 0.0257(5) Uani d . . . 1 . .
C C10 0.8826(3) 0.11075(19) 0.38479(13) 0.0407(6) Uani d . . . 1 . .
H H10 0.788322 0.128293 0.377507 0.049000 Uiso calc U . R 1 . .
C C11 0.8815(3) 0.1764(2) 0.44226(16) 0.0577(8) Uani d . . . 1 . .
H H11A 0.825099 0.164115 0.487070 0.087000 Uiso calc U . R 1 . .
H H11B 0.846344 0.247808 0.424896 0.087000 Uiso calc U . R 1 . .
H H11C 0.972336 0.159584 0.451990 0.087000 Uiso calc U . R 1 . .
C C12 0.9197(3) 0.1747(2) 0.11033(13) 0.0436(6) Uani d . . . 1 . .
H H12 0.840183 0.153258 0.122102 0.052000 Uiso calc U . R 1 . .
C C13 0.8712(3) 0.2868(3) 0.08617(17) 0.0665(9) Uani d . . . 1 . .
H H13A 0.826963 0.297692 0.043481 0.100000 Uiso calc U . R 1 . .
H H13B 0.947214 0.309987 0.073701 0.100000 Uiso calc U . R 1 . .
H H13C 0.808314 0.324858 0.125733 0.100000 Uiso calc U . R 1 . .
C C14 0.5402(2) 0.03013(17) 0.23506(13) 0.0304(5) Uani d . . . 1 . .
C C15 0.5174(2) 0.03554(18) 0.16421(13) 0.0347(5) Uani d . . . 1 . .
C C16 0.4509(3) -0.0255(2) 0.15070(16) 0.0470(7) Uani d . . . 1 . .
H H16 0.435552 -0.026061 0.102675 0.056000 Uiso calc U . R 1 . .
C C17 0.4069(3) -0.0856(2) 0.20641(18) 0.0556(8) Uani d . . . 1 . .
H H17 0.359724 -0.125412 0.196307 0.067000 Uiso calc U . R 1 . .
C C18 0.4304(3) -0.0882(2) 0.27503(18) 0.0537(8) Uani d . . . 1 . .
H H18 0.400699 -0.130780 0.312117 0.064000 Uiso calc U . R 1 . .
C C19 0.4972(2) -0.02949(19) 0.29246(14) 0.0399(6) Uani d . . . 1 . .
C C20 0.3351(2) 0.51745(16) 0.33953(12) 0.0277(5) Uani d . . . 1 . .
C C21 0.1852(2) 0.68168(18) 0.30233(14) 0.0384(6) Uani d . . . 1 . .
C C22 0.2910(3) 0.69718(18) 0.33733(15) 0.0397(6) Uani d . . . 1 . .
H H22A 0.248914 0.749942 0.372623 0.048000 Uiso calc U . R 1 . .
H H22B 0.354108 0.718770 0.299737 0.048000 Uiso calc U . R 1 . .
C C23 0.3643(2) 0.59526(17) 0.37617(13) 0.0327(5) Uani d . . . 1 . .
C C24 0.9341(4) -0.0011(2) 0.40951(18) 0.0715(10) Uani d . . . 1 . .
H H24A 0.880733 -0.013149 0.455594 0.107000 Uiso calc U . R 1 . .
H H24B 1.027246 -0.021333 0.416259 0.107000 Uiso calc U . R 1 . .
H H24C 0.927554 -0.040833 0.372601 0.107000 Uiso calc U . R 1 . .
C C25 1.0145(4) 0.1115(3) 0.04992(17) 0.0676(9) Uani d . . . 1 . .
H H25A 0.969951 0.123298 0.007234 0.101000 Uiso calc U . R 1 . .
H H25B 1.040957 0.039639 0.066661 0.101000 Uiso calc U . R 1 . .
H H25C 1.093572 0.130936 0.036932 0.101000 Uiso calc U . R 1 . .
C C26 0.5631(2) 0.1016(2) 0.10348(13) 0.0399(6) Uani d . . . 1 . .
H H26 0.603580 0.141472 0.125140 0.048000 Uiso calc U . R 1 . .
C C27 0.6700(3) 0.0388(3) 0.04623(16) 0.0660(9) Uani d . . . 1 . .
H H27A 0.697856 0.084134 0.008011 0.099000 Uiso calc U . R 1 . .
H H27B 0.633875 -0.002708 0.024894 0.099000 Uiso calc U . R 1 . .
H H27C 0.746699 -0.005234 0.069075 0.099000 Uiso calc U . R 1 . .
C C28 0.5251(3) -0.0348(2) 0.36894(15) 0.0496(7) Uani d . . . 1 . .
H H28 0.553927 0.023252 0.372359 0.059000 Uiso calc U . R 1 . .
C C29 0.4035(3) -0.0254(3) 0.42567(19) 0.0733(10) Uani d . . . 1 . .
H H29A 0.426746 -0.029312 0.474136 0.110000 Uiso calc U . R 1 . .
H H29B 0.371648 -0.080585 0.422738 0.110000 Uiso calc U . R 1 . .
H H29C 0.333450 0.039706 0.416880 0.110000 Uiso calc U . R 1 . .
C C30 0.1863(2) 0.51294(17) 0.26112(13) 0.0332(5) Uani d . . . 1 . .
C C31 0.0873(2) 0.47578(18) 0.29806(14) 0.0379(6) Uani d . . . 1 . .
C C32 0.0375(3) 0.4270(2) 0.25749(18) 0.0499(7) Uani d . . . 1 . .
H H32 -0.030929 0.402023 0.280561 0.060000 Uiso calc U . R 1 . .
C C33 0.0845(3) 0.4140(2) 0.18511(18) 0.0561(8) Uani d . . . 1 . .
H H33 0.047635 0.381464 0.158541 0.067000 Uiso calc U . R 1 . .
C C34 0.1842(3) 0.4477(2) 0.15112(16) 0.0522(7) Uani d . . . 1 . .
H H34 0.216171 0.437505 0.101035 0.063000 Uiso calc U . R 1 . .
C C35 0.2403(2) 0.49662(19) 0.18783(13) 0.0390(6) Uani d . . . 1 . .
C C36 0.0464(3) 0.7149(2) 0.34693(17) 0.0514(7) Uani d . . . 1 . .
H H36A 0.010865 0.788881 0.347476 0.077000 Uiso calc U . R 1 . .
H H36B 0.051193 0.684632 0.396828 0.077000 Uiso calc U . R 1 . .
H H36C -0.012174 0.692703 0.325150 0.077000 Uiso calc U . R 1 . .
C C37 0.1760(3) 0.7342(2) 0.22706(16) 0.0498(7) Uani d . . . 1 . .
H H37A 0.144622 0.807635 0.230391 0.075000 Uiso calc U . R 1 . .
H H37B 0.113543 0.716983 0.204839 0.075000 Uiso calc U . R 1 . .
H H37C 0.264020 0.712124 0.197118 0.075000 Uiso calc U . R 1 . .
C C38 0.3106(3) 0.5886(2) 0.45734(14) 0.0430(6) Uani d . . . 1 . .
H H38A 0.331611 0.636042 0.481922 0.064000 Uiso calc U . R 1 . .
H H38B 0.351762 0.519557 0.478118 0.064000 Uiso calc U . R 1 . .
H H38C 0.213903 0.605950 0.463988 0.064000 Uiso calc U . R 1 . .
C C39 0.5134(2) 0.5731(2) 0.36637(15) 0.0407(6) Uani d . . . 1 . .
H H39A 0.530175 0.625585 0.387680 0.061000 Uiso calc U . R 1 . .
H H39B 0.549316 0.572579 0.314417 0.061000 Uiso calc U . R 1 . .
H H39C 0.556722 0.506932 0.390715 0.061000 Uiso calc U . R 1 . .
C C40 0.4464(3) 0.1768(2) 0.06874(16) 0.0547(7) Uani d . . . 1 . .
H H40A 0.477288 0.223999 0.033801 0.082000 Uiso calc U . R 1 . .
H H40B 0.377823 0.214505 0.106582 0.082000 Uiso calc U . R 1 . .
H H40C 0.408999 0.140057 0.043541 0.082000 Uiso calc U . R 1 . .
C C41 0.6403(4) -0.1330(3) 0.38432(19) 0.0757(10) Uani d . . . 1 . .
H H41A 0.661351 -0.133591 0.432848 0.113000 Uiso calc U . R 1 . .
H H41B 0.718759 -0.136682 0.347858 0.113000 Uiso calc U . R 1 . .
H H41C 0.614268 -0.191382 0.382047 0.113000 Uiso calc U . R 1 . .
C C42 0.0349(2) 0.4827(2) 0.37871(15) 0.0429(6) Uani d . . . 1 . .
H H42 0.075564 0.524250 0.398477 0.052000 Uiso calc U . R 1 . .
C C43 0.0753(3) 0.3777(2) 0.41888(16) 0.0501(7) Uani d . . . 1 . .
H H43A 0.036283 0.383397 0.470318 0.075000 Uiso calc U . R 1 . .
H H43B 0.172396 0.348547 0.414622 0.075000 Uiso calc U . R 1 . .
H H43C 0.042933 0.333813 0.397458 0.075000 Uiso calc U . R 1 . .
C C44 0.3588(3) 0.5231(2) 0.14770(14) 0.0453(6) Uani d . . . 1 . .
H H44 0.385118 0.559134 0.180974 0.054000 Uiso calc U . R 1 . .
C C45 0.4766(3) 0.4282(2) 0.12723(15) 0.0558(8) Uani d . . . 1 . .
H H45A 0.552315 0.447131 0.102176 0.084000 Uiso calc U . R 1 . .
H H45B 0.452632 0.391188 0.094982 0.084000 Uiso calc U . R 1 . .
H H45C 0.500814 0.385042 0.171318 0.084000 Uiso calc U . R 1 . .
C C46 -0.1172(3) 0.5345(2) 0.39318(19) 0.0614(8) Uani d . . . 1 . .
H H46A -0.145836 0.547353 0.444762 0.092000 Uiso calc U . R 1 . .
H H46B -0.159442 0.490398 0.380415 0.092000 Uiso calc U . R 1 . .
H H46C -0.143228 0.598830 0.363563 0.092000 Uiso calc U . R 1 . .
C C47 0.3268(4) 0.5932(3) 0.07861(16) 0.0676(9) Uani d . . . 1 . .
H H47A 0.400133 0.617990 0.059396 0.101000 Uiso calc U . R 1 . .
H H47B 0.244712 0.650774 0.090502 0.101000 Uiso calc U . R 1 . .
H H47C 0.315072 0.555567 0.041979 0.101000 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C20 . 2.003(2) ?
Co1 Cl1 . 2.1909(7) ?
Co1 S1 . 2.3148(7) ?
Co1 S3 . 2.3183(7) ?
S1 C8 . 1.675(2) ?
S2 C7 . 1.644(2) ?
S3 C9 . 1.682(2) ?
N1 C9 . 1.371(3) ?
N1 C7 . 1.377(3) ?
N1 C1 . 1.442(3) ?
N2 C7 . 1.380(3) ?
N2 C8 . 1.384(3) ?
N2 C14 . 1.443(3) ?
N3 C20 . 1.307(3) ?
N3 C30 . 1.457(3) ?
N3 C21 . 1.533(3) ?
C1 C2 . 1.392(3) ?
C1 C6 . 1.393(3) ?
C2 C3 . 1.395(3) ?
C2 C10 . 1.510(4) ?
C3 C4 . 1.377(4) ?
C4 C5 . 1.371(4) ?
C5 C6 . 1.389(3) ?
C6 C12 . 1.508(3) ?
C8 C9 . 1.414(3) ?
C10 C11 . 1.515(4) ?
C10 C24 . 1.520(4) ?
C12 C13 . 1.520(4) ?
C12 C25 . 1.521(4) ?
C14 C15 . 1.387(3) ?
C14 C19 . 1.399(3) ?
C15 C16 . 1.393(3) ?
C15 C26 . 1.507(4) ?
C16 C17 . 1.388(4) ?
C17 C18 . 1.355(4) ?
C18 C19 . 1.397(3) ?
C19 C28 . 1.511(4) ?
C20 C23 . 1.533(3) ?
C21 C37 . 1.511(4) ?
C21 C36 . 1.525(4) ?
C21 C22 . 1.528(3) ?
C22 C23 . 1.538(3) ?
C23 C39 . 1.522(3) ?
C23 C38 . 1.529(3) ?
C26 C40 . 1.526(4) ?
C26 C27 . 1.528(4) ?
C28 C29 . 1.513(4) ?
C28 C41 . 1.537(4) ?
C30 C31 . 1.403(3) ?
C30 C35 . 1.405(4) ?
C31 C32 . 1.392(4) ?
C31 C42 . 1.517(4) ?
C32 C33 . 1.371(4) ?
C33 C34 . 1.363(4) ?
C34 C35 . 1.393(4) ?
C35 C44 . 1.516(4) ?
C42 C43 . 1.529(4) ?
C42 C46 . 1.539(4) ?
C44 C45 . 1.519(4) ?
C44 C47 . 1.540(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 Co1 Cl1 . . 115.51(7) ?
C20 Co1 S1 . . 120.24(7) ?
Cl1 Co1 S1 . . 107.67(3) ?
C20 Co1 S3 . . 108.42(6) ?
Cl1 Co1 S3 . . 108.19(3) ?
S1 Co1 S3 . . 94.28(2) ?
C8 S1 Co1 . . 93.27(8) ?
C9 S3 Co1 . . 93.17(7) ?
C9 N1 C7 . . 111.53(17) ?
C9 N1 C1 . . 124.42(18) ?
C7 N1 C1 . . 124.03(18) ?
C7 N2 C8 . . 111.10(17) ?
C7 N2 C14 . . 123.64(18) ?
C8 N2 C14 . . 125.00(17) ?
C20 N3 C30 . . 121.71(18) ?
C20 N3 C21 . . 116.19(19) ?
C30 N3 C21 . . 122.03(17) ?
C2 C1 C6 . . 124.2(2) ?
C2 C1 N1 . . 117.6(2) ?
C6 C1 N1 . . 118.23(19) ?
C1 C2 C3 . . 116.3(2) ?
C1 C2 C10 . . 122.2(2) ?
C3 C2 C10 . . 121.4(2) ?
C4 C3 C2 . . 121.0(2) ?
C5 C4 C3 . . 120.7(2) ?
C4 C5 C6 . . 121.2(3) ?
C5 C6 C1 . . 116.6(2) ?
C5 C6 C12 . . 121.2(2) ?
C1 C6 C12 . . 122.2(2) ?
N1 C7 N2 . . 104.86(18) ?
N1 C7 S2 . . 127.40(16) ?
N2 C7 S2 . . 127.73(16) ?
N2 C8 C9 . . 106.01(18) ?
N2 C8 S1 . . 127.59(16) ?
C9 C8 S1 . . 126.40(17) ?
N1 C9 C8 . . 106.51(18) ?
N1 C9 S3 . . 127.50(16) ?
C8 C9 S3 . . 125.98(16) ?
C2 C10 C11 . . 112.7(2) ?
C2 C10 C24 . . 110.5(2) ?
C11 C10 C24 . . 111.7(2) ?
C6 C12 C13 . . 110.2(2) ?
C6 C12 C25 . . 112.4(2) ?
C13 C12 C25 . . 111.6(3) ?
C15 C14 C19 . . 124.1(2) ?
C15 C14 N2 . . 117.4(2) ?
C19 C14 N2 . . 118.6(2) ?
C14 C15 C16 . . 116.5(2) ?
C14 C15 C26 . . 123.1(2) ?
C16 C15 C26 . . 120.5(2) ?
C17 C16 C15 . . 120.9(2) ?
C18 C17 C16 . . 120.7(2) ?
C17 C18 C19 . . 121.5(3) ?
C18 C19 C14 . . 116.3(2) ?
C18 C19 C28 . . 120.8(2) ?
C14 C19 C28 . . 122.8(2) ?
N3 C20 C23 . . 108.28(19) ?
N3 C20 Co1 . . 130.10(16) ?
C23 C20 Co1 . . 121.62(15) ?
C37 C21 C36 . . 108.3(2) ?
C37 C21 C22 . . 112.2(2) ?
C36 C21 C22 . . 114.4(2) ?
C37 C21 N3 . . 112.1(2) ?
C36 C21 N3 . . 109.61(19) ?
C22 C21 N3 . . 100.09(18) ?
C21 C22 C23 . . 107.09(18) ?
C39 C23 C38 . . 109.2(2) ?
C39 C23 C20 . . 110.46(19) ?
C38 C23 C20 . . 108.44(18) ?
C39 C23 C22 . . 111.93(19) ?
C38 C23 C22 . . 112.7(2) ?
C20 C23 C22 . . 103.98(18) ?
C15 C26 C40 . . 111.4(2) ?
C15 C26 C27 . . 111.8(2) ?
C40 C26 C27 . . 110.9(2) ?
C19 C28 C29 . . 112.6(2) ?
C19 C28 C41 . . 110.2(3) ?
C29 C28 C41 . . 110.8(3) ?
C31 C30 C35 . . 122.4(2) ?
C31 C30 N3 . . 119.2(2) ?
C35 C30 N3 . . 118.3(2) ?
C32 C31 C30 . . 116.9(2) ?
C32 C31 C42 . . 118.6(2) ?
C30 C31 C42 . . 124.5(2) ?
C33 C32 C31 . . 121.7(3) ?
C34 C33 C32 . . 120.2(3) ?
C33 C34 C35 . . 121.8(3) ?
C34 C35 C30 . . 116.9(2) ?
C34 C35 C44 . . 118.2(2) ?
C30 C35 C44 . . 124.8(2) ?
C31 C42 C43 . . 110.8(2) ?
C31 C42 C46 . . 111.8(2) ?
C43 C42 C46 . . 109.8(2) ?
C35 C44 C45 . . 111.0(2) ?
C35 C44 C47 . . 112.4(2) ?
C45 C44 C47 . . 109.1(2) ?



####################################################################### 
# 
# 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_Sujit_Co8a_Se_a
_database_code_depnum_ccdc_archive 'CCDC 2450066'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C47 H65 Cl Co N3 S2 Se'
_chemical_formula_moiety         ?
_chemical_formula_weight         909.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_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.
;
_vrf_PLAT094_Sujit_Co8a_Se_a     
;PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.11 Report
RESPONSE: This alert is due to the presence of residual electron density near 
the heavy metal centre, Co.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.8203(8)
_cell_length_b                   26.8357(14)
_cell_length_c                   10.3438(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4946.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.3998
_cell_measurement_theta_max      20.1852
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9535
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Four circle Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 270.316 deg chi=  24.000 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=   0.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  53.0; end= 377.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   4.793 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 359.214 deg chi= -24.000 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  47.0; end= 371.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.597 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega=   3.942 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 29460.0
_diffrn_reflns_number            350520
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  122.412
_diffrn_reflns_bruker_number_gt  136610
_reflns_number_total             14485
_reflns_number_gt                8094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+0.3888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14485
_refine_ls_number_parameters     653
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.926
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.476(14)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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
Se1 Se 0.26525(4) 0.73135(3) 0.47530(8) 0.0803(3) Uani 1 1 d . . . . .
Co1 Co 0.28070(4) 0.52557(3) 0.86322(8) 0.0553(2) Uani 1 1 d . . . . .
Cl1 Cl 0.28236(18) 0.55606(12) 1.0600(3) 0.1293(10) Uani 1 1 d . . . . .
S2 S 0.18125(8) 0.56096(5) 0.74853(17) 0.0604(4) Uani 1 1 d . . . . .
S3 S 0.37113(9) 0.56479(6) 0.7387(2) 0.0749(5) Uani 1 1 d . . . . .
N1 N 0.3311(2) 0.64892(17) 0.6047(5) 0.0495(11) Uani 1 1 d . . . . .
N2 N 0.2084(2) 0.64690(15) 0.6089(4) 0.0452(10) Uani 1 1 d . . . . .
C1 C 0.4076(3) 0.6662(2) 0.5851(6) 0.0495(12) Uani 1 1 d . . . . .
C2 C 0.4462(3) 0.6499(2) 0.4756(7) 0.0633(15) Uani 1 1 d . . . . .
C3 C 0.5190(4) 0.6676(3) 0.4612(8) 0.0770(19) Uani 1 1 d . . . . .
H3 H 0.546932 0.657280 0.390075 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5508(3) 0.6993(3) 0.5475(8) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.599216 0.711077 0.533623 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5117(4) 0.7141(3) 0.6550(7) 0.0680(17) Uani 1 1 d . . . . .
H5 H 0.534537 0.735141 0.714666 0.082 Uiso 1 1 calc R U . . .
C6 C 0.4380(3) 0.6981(2) 0.6762(7) 0.0586(15) Uani 1 1 d . . . . .
C7 C 0.2679(3) 0.67417(19) 0.5653(5) 0.0508(12) Uani 1 1 d . . . . .
C8 C 0.2337(3) 0.60491(18) 0.6758(5) 0.0469(11) Uani 1 1 d . . . . .
C9 C 0.3127(3) 0.6064(2) 0.6730(6) 0.0517(13) Uani 1 1 d . . . . .
C10 C 0.4118(5) 0.6161(3) 0.3727(9) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.360075 0.608872 0.398854 0.110 Uiso 1 1 calc R U . . .
C11 C 0.4524(8) 0.5669(4) 0.3604(14) 0.149(5) Uani 1 1 d . . . . .
H11A H 0.431513 0.548249 0.289820 0.224 Uiso 1 1 calc R U . . .
H11B H 0.446882 0.548285 0.439046 0.224 Uiso 1 1 calc R U . . .
H11C H 0.504725 0.572887 0.344362 0.224 Uiso 1 1 calc R U . . .
C12 C 0.3951(5) 0.7150(3) 0.7954(7) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.344666 0.700606 0.790206 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4310(8) 0.6955(5) 0.9176(10) 0.139(4) Uani 1 1 d . . . . .
H13A H 0.404729 0.708334 0.991437 0.209 Uiso 1 1 calc R U . . .
H13B H 0.482521 0.705946 0.920943 0.209 Uiso 1 1 calc R U . . .
H13C H 0.428716 0.659742 0.918162 0.209 Uiso 1 1 calc R U . . .
C14 C 0.1307(3) 0.66069(19) 0.5918(5) 0.0472(12) Uani 1 1 d . . . . .
C15 C 0.0968(3) 0.6886(2) 0.6890(6) 0.0539(13) Uani 1 1 d . . . . .
C16 C 0.0213(4) 0.7002(3) 0.6709(7) 0.0680(18) Uani 1 1 d . . . . .
H16 H -0.003956 0.718534 0.733573 0.082 Uiso 1 1 calc R U . . .
C17 C -0.0161(3) 0.6851(3) 0.5624(8) 0.0726(19) Uani 1 1 d . . . . .
H17 H -0.066255 0.693838 0.551850 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0185(4) 0.6576(3) 0.4699(7) 0.0670(16) Uani 1 1 d . . . . .
H18 H -0.008461 0.647221 0.397818 0.080 Uiso 1 1 calc R U . . .
C19 C 0.0945(3) 0.6447(2) 0.4814(6) 0.0522(13) Uani 1 1 d . . . . .
N3 N 0.2474(15) 0.4171(10) 0.798(2) 0.029(4) Uani 0.38(2) 1 d . U P A 1
C20 C 0.299(3) 0.4478(16) 0.842(3) 0.038(7) Uani 0.38(2) 1 d . U P A 1
C21 C 0.278(2) 0.3617(14) 0.819(3) 0.046(6) Uani 0.38(2) 1 d . U P A 1
C22 C 0.3610(15) 0.3720(9) 0.871(3) 0.056(5) Uani 0.38(2) 1 d . U P A 1
H22A H 0.369697 0.353017 0.949050 0.067 Uiso 0.38(2) 1 calc R U P A 1
H22B H 0.397191 0.361324 0.806322 0.067 Uiso 0.38(2) 1 calc R U P A 1
C23 C 0.3703(18) 0.4242(12) 0.896(3) 0.061(7) Uani 0.38(2) 1 d . U P A 1
C30 C 0.189(2) 0.4274(18) 0.737(3) 0.040(7) Uani 0.38(2) 1 d . U P A 1
C31 C 0.189(2) 0.4315(18) 0.606(4) 0.052(8) Uani 0.38(2) 1 d . U P A 1
C32 C 0.1265(17) 0.4408(12) 0.546(3) 0.065(7) Uani 0.38(2) 1 d . U P A 1
H32 H 0.127048 0.443501 0.456428 0.078 Uiso 0.38(2) 1 calc R U P A 1
C33 C 0.061(2) 0.4467(14) 0.609(4) 0.080(10) Uani 0.38(2) 1 d . U P A 1
H33 H 0.018181 0.454737 0.561643 0.096 Uiso 0.38(2) 1 calc R U P A 1
C34 C 0.0543(16) 0.4415(11) 0.740(3) 0.057(7) Uani 0.38(2) 1 d . U P A 1
H34 H 0.007538 0.443947 0.778977 0.068 Uiso 0.38(2) 1 calc R U P A 1
C35 C 0.119(2) 0.4322(14) 0.815(3) 0.036(5) Uani 0.38(2) 1 d . U P A 1
C36 C 0.220(3) 0.3316(18) 0.902(4) 0.104(14) Uani 0.38(2) 1 d . U P A 1
H36A H 0.229782 0.296628 0.894138 0.156 Uiso 0.38(2) 1 calc R U P A 1
H36B H 0.169899 0.338435 0.870434 0.156 Uiso 0.38(2) 1 calc R U P A 1
H36C H 0.223289 0.341469 0.990631 0.156 Uiso 0.38(2) 1 calc R U P A 1
C37 C 0.295(3) 0.3355(18) 0.700(6) 0.093(12) Uani 0.38(2) 1 d . U P A 1
H37A H 0.297857 0.300404 0.717045 0.139 Uiso 0.38(2) 1 calc R U P A 1
H37B H 0.342071 0.347008 0.666559 0.139 Uiso 0.38(2) 1 calc R U P A 1
H37C H 0.256001 0.341843 0.638231 0.139 Uiso 0.38(2) 1 calc R U P A 1
C38 C 0.4292(16) 0.4314(12) 0.784(4) 0.120(11) Uani 0.38(2) 1 d . U P A 1
H38A H 0.468775 0.407380 0.792864 0.180 Uiso 0.38(2) 1 calc R U P A 1
H38B H 0.449838 0.464396 0.787900 0.180 Uiso 0.38(2) 1 calc R U P A 1
H38C H 0.404738 0.426751 0.701909 0.180 Uiso 0.38(2) 1 calc R U P A 1
C39 C 0.4002(17) 0.4498(11) 1.037(3) 0.112(10) Uani 0.38(2) 1 d . U P A 1
H39A H 0.432687 0.426768 1.080724 0.168 Uiso 0.38(2) 1 calc R U P A 1
H39B H 0.357712 0.457074 1.090890 0.168 Uiso 0.38(2) 1 calc R U P A 1
H39C H 0.427066 0.480008 1.019105 0.168 Uiso 0.38(2) 1 calc R U P A 1
N3' N 0.2586(10) 0.4153(7) 0.8322(14) 0.033(3) Uani 0.62(2) 1 d . U P A 2
C20' C 0.2972(16) 0.4522(10) 0.8761(19) 0.041(4) Uani 0.62(2) 1 d . U P A 2
C21' C 0.2818(15) 0.3616(10) 0.8592(19) 0.055(5) Uani 0.62(2) 1 d . U P A 2
C22' C 0.3549(14) 0.3736(9) 0.923(2) 0.094(6) Uani 0.62(2) 1 d . U P A 2
H22C H 0.357497 0.356270 1.005529 0.113 Uiso 0.62(2) 1 calc R U P A 2
H22D H 0.395687 0.361541 0.869637 0.113 Uiso 0.62(2) 1 calc R U P A 2
C23' C 0.3646(12) 0.4279(8) 0.9456(18) 0.061(4) Uani 0.62(2) 1 d . U P A 2
C30' C 0.1805(15) 0.4257(10) 0.770(2) 0.042(5) Uani 0.62(2) 1 d . U P A 2
C31' C 0.1748(15) 0.4304(12) 0.633(3) 0.060(6) Uani 0.62(2) 1 d . U P A 2
C32' C 0.1029(11) 0.4384(8) 0.5787(18) 0.066(4) Uani 0.62(2) 1 d . U P A 2
H32' H 0.097468 0.441132 0.489541 0.079 Uiso 0.62(2) 1 calc R U P A 2
C33' C 0.0431(11) 0.4421(7) 0.655(2) 0.066(4) Uani 0.62(2) 1 d . U P A 2
H33' H -0.004043 0.446702 0.618903 0.080 Uiso 0.62(2) 1 calc R U P A 2
C34' C 0.0503(10) 0.4390(7) 0.7925(17) 0.055(4) Uani 0.62(2) 1 d . U P A 2
H34' H 0.007184 0.441780 0.842722 0.066 Uiso 0.62(2) 1 calc R U P A 2
C35' C 0.1187(17) 0.4320(11) 0.855(2) 0.055(5) Uani 0.62(2) 1 d . U P A 2
C36' C 0.2312(15) 0.3369(8) 0.944(2) 0.076(5) Uani 0.62(2) 1 d . U P A 2
H36D H 0.248090 0.303377 0.958483 0.114 Uiso 0.62(2) 1 calc R U P A 2
H36E H 0.182038 0.336337 0.906445 0.114 Uiso 0.62(2) 1 calc R U P A 2
H36F H 0.229462 0.354342 1.025240 0.114 Uiso 0.62(2) 1 calc R U P A 2
C37' C 0.276(2) 0.3314(15) 0.727(4) 0.100(9) Uani 0.62(2) 1 d . U P A 2
H37D H 0.290301 0.297328 0.742187 0.150 Uiso 0.62(2) 1 calc R U P A 2
H37E H 0.309475 0.345919 0.664818 0.150 Uiso 0.62(2) 1 calc R U P A 2
H37F H 0.225683 0.332675 0.695637 0.150 Uiso 0.62(2) 1 calc R U P A 2
C38' C 0.4362(7) 0.4505(6) 0.904(3) 0.115(7) Uani 0.62(2) 1 d . U P A 2
H38D H 0.476311 0.438046 0.956634 0.172 Uiso 0.62(2) 1 calc R U P A 2
H38E H 0.433277 0.486068 0.912461 0.172 Uiso 0.62(2) 1 calc R U P A 2
H38F H 0.445574 0.442078 0.815014 0.172 Uiso 0.62(2) 1 calc R U P A 2
C39' C 0.3517(13) 0.4317(7) 1.0820(16) 0.110(6) Uani 0.62(2) 1 d . U P A 2
H39D H 0.387527 0.411393 1.127222 0.165 Uiso 0.62(2) 1 calc R U P A 2
H39E H 0.301877 0.420350 1.101604 0.165 Uiso 0.62(2) 1 calc R U P A 2
H39F H 0.357107 0.465739 1.108671 0.165 Uiso 0.62(2) 1 calc R U P A 2
C24 C 0.4089(9) 0.6411(6) 0.2436(11) 0.154(6) Uani 1 1 d . . . . .
H24A H 0.388860 0.618458 0.180687 0.231 Uiso 1 1 calc R U . . .
H24B H 0.458565 0.650978 0.218502 0.231 Uiso 1 1 calc R U . . .
H24C H 0.377312 0.670052 0.248926 0.231 Uiso 1 1 calc R U . . .
C25 C 0.3862(8) 0.7718(4) 0.7935(13) 0.135(4) Uani 1 1 d . . . . .
H25A H 0.358352 0.782214 0.868154 0.203 Uiso 1 1 calc R U . . .
H25B H 0.359920 0.781561 0.716631 0.203 Uiso 1 1 calc R U . . .
H25C H 0.434903 0.787111 0.794569 0.203 Uiso 1 1 calc R U . . .
C26 C 0.1386(5) 0.7079(3) 0.8052(7) 0.0726(18) Uani 1 1 d . . . . .
H26 H 0.190237 0.695605 0.799085 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1422(7) 0.7644(3) 0.8054(11) 0.119(3) Uani 1 1 d . . . . .
H27A H 0.170852 0.775490 0.878544 0.179 Uiso 1 1 calc R U . . .
H27B H 0.092275 0.777735 0.810647 0.179 Uiso 1 1 calc R U . . .
H27C H 0.165668 0.775724 0.727252 0.179 Uiso 1 1 calc R U . . .
C28 C 0.1313(4) 0.6154(3) 0.3764(7) 0.0715(17) Uani 1 1 d . . . . .
H28 H 0.183618 0.610043 0.402022 0.086 Uiso 1 1 calc R U . . .
C29 C 0.0964(7) 0.5647(3) 0.3552(9) 0.111(3) Uani 1 1 d . . . . .
H29A H 0.126126 0.546210 0.294518 0.166 Uiso 1 1 calc R U . . .
H29B H 0.046492 0.568693 0.321812 0.166 Uiso 1 1 calc R U . . .
H29C H 0.094402 0.547060 0.435860 0.166 Uiso 1 1 calc R U . . .
C40 C 0.1071(8) 0.6892(5) 0.9288(9) 0.131(4) Uani 1 1 d . . . . .
H40A H 0.137752 0.700355 0.999321 0.197 Uiso 1 1 calc R U . . .
H40B H 0.106138 0.653400 0.927464 0.197 Uiso 1 1 calc R U . . .
H40C H 0.056955 0.701613 0.939464 0.197 Uiso 1 1 calc R U . . .
C41 C 0.1321(7) 0.6440(4) 0.2477(8) 0.114(3) Uani 1 1 d . . . . .
H41A H 0.159505 0.625174 0.184452 0.170 Uiso 1 1 calc R U . . .
H41B H 0.155693 0.675761 0.259961 0.170 Uiso 1 1 calc R U . . .
H41C H 0.081488 0.648795 0.218343 0.170 Uiso 1 1 calc R U . . .
C42 C 0.2500(5) 0.4290(3) 0.5360(7) 0.090(2) Uani 1 1 d . . . . .
H42 H 0.292196 0.419668 0.591720 0.134 Uiso 1 1 calc R U . A 1
C43 C 0.2658(7) 0.4806(4) 0.4764(9) 0.114(3) Uani 1 1 d . . . . .
H43A H 0.311186 0.479136 0.426439 0.171 Uiso 1 1 calc R U . . .
H43B H 0.271424 0.504745 0.544179 0.171 Uiso 1 1 calc R U . . .
H43C H 0.224794 0.489989 0.421499 0.171 Uiso 1 1 calc R U . . .
C44 C 0.1211(4) 0.4320(3) 0.9817(8) 0.0743(19) Uani 1 1 d . . . . .
H44 H 0.171217 0.421389 1.008910 0.111 Uiso 1 1 calc R U . A 1
C45 C 0.0645(5) 0.3957(4) 1.0381(12) 0.117(3) Uani 1 1 d . . . . .
H45A H 0.070671 0.394081 1.130234 0.176 Uiso 1 1 calc R U . . .
H45B H 0.072408 0.363218 1.001589 0.176 Uiso 1 1 calc R U . . .
H45C H 0.014552 0.406754 1.018247 0.176 Uiso 1 1 calc R U . . .
C46 C 0.2433(8) 0.3907(4) 0.4253(10) 0.136(5) Uani 1 1 d . . . . .
H46A H 0.285592 0.393988 0.368417 0.205 Uiso 1 1 calc R U . . .
H46B H 0.197888 0.396750 0.377792 0.205 Uiso 1 1 calc R U . . .
H46C H 0.242204 0.357693 0.460695 0.205 Uiso 1 1 calc R U . . .
C47 C 0.1074(5) 0.4840(3) 1.0359(9) 0.097(2) Uani 1 1 d . . . . .
H47A H 0.095587 0.481633 1.126270 0.145 Uiso 1 1 calc R U . . .
H47B H 0.066257 0.499240 0.990884 0.145 Uiso 1 1 calc R U . . .
H47C H 0.151708 0.503882 1.024833 0.145 Uiso 1 1 calc R U . . .


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
Se1 C7 1.796(5) . ?
Co1 C20' 1.99(3) . ?
Co1 C20 2.12(4) . ?
Co1 Cl1 2.194(2) . ?
Co1 S3 2.3160(19) . ?
Co1 S2 2.3345(16) . ?
S2 C8 1.683(5) . ?
S3 C9 1.672(5) . ?
N1 C7 1.375(7) . ?
N1 C9 1.381(7) . ?
N1 C1 1.455(7) . ?
N2 C7 1.365(7) . ?
N2 C8 1.397(6) . ?
N2 C14 1.443(7) . ?
C1 C6 1.383(9) . ?
C1 C2 1.395(9) . ?
C2 C3 1.389(9) . ?
C2 C10 1.528(11) . ?
C3 C4 1.358(11) . ?
C4 C5 1.370(11) . ?
C5 C6 1.401(9) . ?
C6 C12 1.520(10) . ?
C8 C9 1.407(7) . ?
C10 C24 1.496(15) . ?
C10 C11 1.511(14) . ?
C12 C13 1.511(14) . ?
C12 C25 1.531(12) . ?
C14 C19 1.381(8) . ?
C14 C15 1.392(8) . ?
C15 C16 1.393(9) . ?
C15 C26 1.505(10) . ?
C16 C17 1.367(10) . ?
C17 C18 1.357(10) . ?
C18 C19 1.402(8) . ?
C19 C28 1.492(9) . ?
N3 C30 1.26(5) . ?
N3 C20 1.32(5) . ?
N3 C21 1.60(5) . ?
C20 C23 1.52(5) . ?
C21 C37 1.45(6) . ?
C21 C36 1.57(6) . ?
C21 C22 1.59(5) . ?
C22 C23 1.44(4) . ?
C23 C38 1.58(4) . ?
C23 C39 1.69(4) . ?
C30 C31 1.36(5) . ?
C30 C35 1.49(5) . ?
C31 C32 1.30(5) . ?
C31 C42 1.31(4) . ?
C32 C33 1.35(4) . ?
C33 C34 1.36(4) . ?
C34 C35 1.42(5) . ?
C35 C44 1.72(3) . ?
N3' C20' 1.29(3) . ?
N3' C21' 1.52(3) . ?
N3' C30' 1.56(3) . ?
C20' C23' 1.54(3) . ?
C21' C36' 1.42(4) . ?
C21' C22' 1.50(4) . ?
C21' C37' 1.59(4) . ?
C22' C23' 1.49(3) . ?
C23' C39' 1.43(2) . ?
C23' C38' 1.48(3) . ?
C30' C35' 1.41(3) . ?
C30' C31' 1.43(3) . ?
C31' C32' 1.42(3) . ?
C31' C42 1.68(3) . ?
C32' C33' 1.33(2) . ?
C33' C34' 1.43(2) . ?
C34' C35' 1.39(3) . ?
C35' C44 1.32(2) . ?
C26 C40 1.484(13) . ?
C26 C27 1.518(12) . ?
C28 C29 1.511(11) . ?
C28 C41 1.536(12) . ?
C42 C43 1.540(12) . ?
C42 C46 1.544(11) . ?
C44 C45 1.520(11) . ?
C44 C47 1.522(11) . ?

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
C20' Co1 Cl1 107.7(6) . . ?
C20 Co1 Cl1 117.3(9) . . ?
C20' Co1 S3 112.5(7) . . ?
C20 Co1 S3 106.3(11) . . ?
Cl1 Co1 S3 109.70(11) . . ?
C20' Co1 S2 123.2(8) . . ?
C20 Co1 S2 117.8(11) . . ?
Cl1 Co1 S2 109.26(10) . . ?
S3 Co1 S2 93.48(6) . . ?
C8 S2 Co1 95.19(18) . . ?
C9 S3 Co1 95.5(2) . . ?
C7 N1 C9 111.3(4) . . ?
C7 N1 C1 124.6(4) . . ?
C9 N1 C1 123.9(4) . . ?
C7 N2 C8 110.1(4) . . ?
C7 N2 C14 124.6(4) . . ?
C8 N2 C14 125.3(4) . . ?
C6 C1 C2 123.7(5) . . ?
C6 C1 N1 117.9(5) . . ?
C2 C1 N1 118.4(5) . . ?
C3 C2 C1 116.1(7) . . ?
C3 C2 C10 120.2(7) . . ?
C1 C2 C10 123.7(6) . . ?
C4 C3 C2 122.2(7) . . ?
C3 C4 C5 120.2(6) . . ?
C4 C5 C6 121.0(7) . . ?
C1 C6 C5 116.7(6) . . ?
C1 C6 C12 122.8(6) . . ?
C5 C6 C12 120.5(6) . . ?
N2 C7 N1 105.9(4) . . ?
N2 C7 Se1 127.5(4) . . ?
N1 C7 Se1 126.6(4) . . ?
N2 C8 C9 106.8(5) . . ?
N2 C8 S2 127.4(4) . . ?
C9 C8 S2 125.8(4) . . ?
N1 C9 C8 105.8(5) . . ?
N1 C9 S3 127.7(4) . . ?
C8 C9 S3 126.5(4) . . ?
C24 C10 C11 109.5(10) . . ?
C24 C10 C2 111.6(8) . . ?
C11 C10 C2 112.7(9) . . ?
C13 C12 C6 111.2(7) . . ?
C13 C12 C25 113.6(9) . . ?
C6 C12 C25 109.8(7) . . ?
C19 C14 C15 124.2(5) . . ?
C19 C14 N2 118.0(5) . . ?
C15 C14 N2 117.8(5) . . ?
C14 C15 C16 116.2(6) . . ?
C14 C15 C26 123.2(5) . . ?
C16 C15 C26 120.5(6) . . ?
C17 C16 C15 121.0(6) . . ?
C18 C17 C16 121.2(6) . . ?
C17 C18 C19 120.9(6) . . ?
C14 C19 C18 116.4(6) . . ?
C14 C19 C28 124.1(5) . . ?
C18 C19 C28 119.5(6) . . ?
C30 N3 C20 128(3) . . ?
C30 N3 C21 124(3) . . ?
C20 N3 C21 107(3) . . ?
N3 C20 C23 117(3) . . ?
N3 C20 Co1 123(3) . . ?
C23 C20 Co1 120(3) . . ?
C37 C21 C36 110(3) . . ?
C37 C21 C22 100(4) . . ?
C36 C21 C22 122(3) . . ?
C37 C21 N3 114(3) . . ?
C36 C21 N3 109(3) . . ?
C22 C21 N3 102(2) . . ?
C23 C22 C21 110(2) . . ?
C22 C23 C20 104(3) . . ?
C22 C23 C38 93(2) . . ?
C20 C23 C38 103(3) . . ?
C22 C23 C39 126(3) . . ?
C20 C23 C39 114(2) . . ?
C38 C23 C39 112(3) . . ?
N3 C30 C31 121(4) . . ?
N3 C30 C35 116(3) . . ?
C31 C30 C35 123(4) . . ?
C32 C31 C42 117(3) . . ?
C32 C31 C30 119(4) . . ?
C42 C31 C30 124(4) . . ?
C31 C32 C33 122(3) . . ?
C32 C33 C34 123(3) . . ?
C33 C34 C35 120(3) . . ?
C34 C35 C30 113(3) . . ?
C34 C35 C44 125(3) . . ?
C30 C35 C44 122(3) . . ?
C20' N3' C21' 121.1(19) . . ?
C20' N3' C30' 119(2) . . ?
C21' N3' C30' 119.1(19) . . ?
N3' C20' C23' 105(2) . . ?
N3' C20' Co1 131(2) . . ?
C23' C20' Co1 124.2(18) . . ?
C36' C21' C22' 112.1(18) . . ?
C36' C21' N3' 112(2) . . ?
C22' C21' N3' 96.6(19) . . ?
C36' C21' C37' 105(2) . . ?
C22' C21' C37' 123(2) . . ?
N3' C21' C37' 108.0(19) . . ?
C23' C22' C21' 112.3(19) . . ?
C39' C23' C38' 113(2) . . ?
C39' C23' C22' 101.7(17) . . ?
C38' C23' C22' 117.2(18) . . ?
C39' C23' C20' 107.7(16) . . ?
C38' C23' C20' 111.2(17) . . ?
C22' C23' C20' 104.6(18) . . ?
C35' C30' C31' 123(2) . . ?
C35' C30' N3' 117.7(17) . . ?
C31' C30' N3' 119(2) . . ?
C32' C31' C30' 118(2) . . ?
C32' C31' C42 119(2) . . ?
C30' C31' C42 123(2) . . ?
C33' C32' C31' 119.8(18) . . ?
C32' C33' C34' 121.1(17) . . ?
C35' C34' C33' 123.0(17) . . ?
C44 C35' C34' 119(2) . . ?
C44 C35' C30' 126(2) . . ?
C34' C35' C30' 114.5(18) . . ?
C40 C26 C15 112.6(7) . . ?
C40 C26 C27 110.7(8) . . ?
C15 C26 C27 111.4(7) . . ?
C19 C28 C29 113.5(7) . . ?
C19 C28 C41 111.8(6) . . ?
C29 C28 C41 109.1(7) . . ?
C31 C42 C43 109(2) . . ?
C31 C42 C46 112(2) . . ?
C43 C42 C46 108.4(7) . . ?
C43 C42 C31' 111.5(13) . . ?
C46 C42 C31' 113.5(13) . . ?
C35' C44 C45 111.3(15) . . ?
C35' C44 C47 111.3(14) . . ?
C45 C44 C47 109.9(7) . . ?
C45 C44 C35 111.9(14) . . ?
C47 C44 C35 111.3(13) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 2 0.028
-5 1 -1 0.029
-4 5 5 0.039
-4 0 5 0.029
-4 2 3 0.028
-2 3 5 0.035
-1 -3 5 0.022
-1 -5 4 0.028
0 3 5 0.032
0 1 -2 0.042
0 -1 2 0.021
1 5 -5 0.045
1 0 1 0.018
2 -3 -5 0.029
2 -1 -5 0.026
2 -1 -2 0.022
2 1 5 0.027
3 -3 -4 0.026
3 -2 -2 0.022
4 1 0 0.015

####################################################################### 
# 
# 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_Sujit_Co8aAir_a
_database_code_depnum_ccdc_archive 'CCDC 2453737'
loop_
_audit_author_name
_audit_author_address
'Saurav Ghosh'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C47 H65 Cl Co N3 S3'
_chemical_formula_moiety         ?
_chemical_formula_weight         862.58
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_vrf_PLAT020_Sujit_Co8aAir_a     
;PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.262 Report
RESPONSE: The data was collected at room temperature. Hence the Rint value is 
high.
;
_vrf_RINTA01_Sujit_Co8aAir_a     
;PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected at room temperature. Hence the Rint value is 
high.
;
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.056(3)
_cell_length_b                   18.248(3)
_cell_length_c                   28.434(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9887(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.2321
_cell_measurement_theta_max      17.9181
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            'dark blue'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9035
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.969
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.402
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 270.316 deg chi=  24.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=   0.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  53.0; end= 377.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   4.793 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 359.214 deg chi= -24.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  47.0; end= 371.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.597 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega=   3.942 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 9060.0
_diffrn_reflns_number            677418
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.2624
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  68.002
_diffrn_reflns_bruker_number_gt  104797
_reflns_number_total             15092
_reflns_number_gt                6295
_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       ?
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0373P)²+10.4052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15092
_refine_ls_number_parameters     523
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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 0.72376(2) 0.68049(3) 0.57347(2) 0.06143(16) Uani 1 1 d . . . . .
Cl1 Cl 0.62282(8) 0.71382(11) 0.54466(8) 0.1619(8) Uani 1 1 d . . . . .
S1 S 0.54593(6) 0.56675(6) 0.75290(4) 0.0788(3) Uani 1 1 d . . . . .
S2 S 0.70949(5) 0.56031(5) 0.59697(3) 0.0680(3) Uani 1 1 d . . . . .
S3 S 0.72970(5) 0.72582(5) 0.64919(4) 0.0716(3) Uani 1 1 d . . . . .
N1 N 0.63795(14) 0.65636(14) 0.70830(9) 0.0544(7) Uani 1 1 d . . . . .
N2 N 0.62374(14) 0.54988(14) 0.67405(9) 0.0529(7) Uani 1 1 d . . . . .
N3 N 0.86536(15) 0.68026(15) 0.52648(9) 0.0565(7) Uani 1 1 d . . . . .
C1 C 0.63338(17) 0.71488(18) 0.74205(12) 0.0558(8) Uani 1 1 d . . . . .
C2 C 0.58815(18) 0.7729(2) 0.73279(13) 0.0634(9) Uani 1 1 d . . . . .
C3 C 0.5846(2) 0.8276(2) 0.76674(16) 0.0813(12) Uani 1 1 d . . . . .
H3 H 0.554654 0.867231 0.762328 0.098 Uiso 1 1 calc R U . . .
C4 C 0.6246(3) 0.8237(3) 0.80656(17) 0.0887(14) Uani 1 1 d . . . . .
H4 H 0.621541 0.860970 0.828745 0.106 Uiso 1 1 calc R U . . .
C5 C 0.6691(2) 0.7663(3) 0.81455(15) 0.0845(13) Uani 1 1 d . . . . .
H5 H 0.695685 0.765198 0.841968 0.101 Uiso 1 1 calc R U . . .
C6 C 0.67498(19) 0.7100(2) 0.78242(13) 0.0669(10) Uani 1 1 d . . . . .
C7 C 0.60204(17) 0.59085(19) 0.71207(12) 0.0551(8) Uani 1 1 d . . . . .
C8 C 0.67101(16) 0.58794(17) 0.64720(11) 0.0520(8) Uani 1 1 d . . . . .
C9 C 0.68005(17) 0.65677(18) 0.66897(12) 0.0543(8) Uani 1 1 d . . . . .
C10 C 0.5435(2) 0.7764(2) 0.68910(15) 0.0753(11) Uani 1 1 d . . . . .
H10 H 0.562686 0.740649 0.666829 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4686(2) 0.7534(3) 0.6995(2) 0.1231(19) Uani 1 1 d . . . . .
H11A H 0.443233 0.748173 0.670562 0.185 Uiso 1 1 calc R U . . .
H11B H 0.446389 0.789969 0.718684 0.185 Uiso 1 1 calc R U . . .
H11C H 0.468817 0.707424 0.715970 0.185 Uiso 1 1 calc R U . . .
C12 C 0.7249(2) 0.6466(2) 0.79097(16) 0.0832(12) Uani 1 1 d . . . . .
H12 H 0.712789 0.608112 0.768312 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7186(3) 0.6136(4) 0.8391(2) 0.162(3) Uani 1 1 d . . . . .
H13A H 0.739194 0.565640 0.839110 0.243 Uiso 1 1 calc R U . . .
H13B H 0.669905 0.610044 0.847554 0.243 Uiso 1 1 calc R U . . .
H13C H 0.742532 0.644115 0.861431 0.243 Uiso 1 1 calc R U . . .
C14 C 0.60220(18) 0.47498(18) 0.66691(12) 0.0560(8) Uani 1 1 d . . . . .
C15 C 0.63844(19) 0.42079(19) 0.69078(13) 0.0624(9) Uani 1 1 d . . . . .
C16 C 0.6162(2) 0.3489(2) 0.68398(15) 0.0768(11) Uani 1 1 d . . . . .
H16 H 0.639127 0.310795 0.699302 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5608(3) 0.3340(2) 0.65488(17) 0.0834(13) Uani 1 1 d . . . . .
H17 H 0.546260 0.285688 0.651034 0.100 Uiso 1 1 calc R U . . .
C18 C 0.5262(2) 0.3886(2) 0.63130(15) 0.0760(11) Uani 1 1 d . . . . .
H18 H 0.489184 0.376881 0.611378 0.091 Uiso 1 1 calc R U . . .
C19 C 0.54594(18) 0.4616(2) 0.63683(12) 0.0607(9) Uani 1 1 d . . . . .
C20 C 0.8087(2) 0.71611(18) 0.53794(12) 0.0581(9) Uani 1 1 d . . . . .
C21 C 0.9241(3) 0.7259(2) 0.50352(14) 0.0847(13) Uani 1 1 d . . . . .
C22 C 0.8944(3) 0.8018(3) 0.51052(18) 0.1112(18) Uani 1 1 d . . . . .
H22A H 0.901226 0.830832 0.482316 0.133 Uiso 1 1 calc R U . . .
H22B H 0.918193 0.825975 0.536374 0.133 Uiso 1 1 calc R U . . .
C23 C 0.8150(3) 0.7947(2) 0.52145(14) 0.0821(12) Uani 1 1 d D . . . .
C24 C 0.5458(3) 0.8500(3) 0.6654(2) 0.131(2) Uani 1 1 d . . . . .
H24A H 0.516846 0.849060 0.637777 0.196 Uiso 1 1 calc R U . . .
H24B H 0.593308 0.861100 0.656597 0.196 Uiso 1 1 calc R U . . .
H24C H 0.528874 0.886850 0.686630 0.196 Uiso 1 1 calc R U . . .
C25 C 0.8003(3) 0.6684(3) 0.7815(2) 0.134(2) Uani 1 1 d . . . . .
H25A H 0.830061 0.626237 0.784819 0.202 Uiso 1 1 calc R U . . .
H25B H 0.814357 0.705310 0.803626 0.202 Uiso 1 1 calc R U . . .
H25C H 0.804211 0.687328 0.750143 0.202 Uiso 1 1 calc R U . . .
C26 C 0.6996(2) 0.4384(2) 0.72291(15) 0.0800(12) Uani 1 1 d . . . . .
H26 H 0.698164 0.491351 0.728490 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6942(3) 0.4020(4) 0.77070(18) 0.143(2) Uani 1 1 d . . . . .
H27A H 0.729993 0.421003 0.791055 0.215 Uiso 1 1 calc R U . . .
H27B H 0.700154 0.350037 0.767273 0.215 Uiso 1 1 calc R U . . .
H27C H 0.648859 0.411909 0.784044 0.215 Uiso 1 1 calc R U . . .
C28 C 0.5068(2) 0.5225(2) 0.61222(15) 0.0833(12) Uani 1 1 d . . . . .
H28 H 0.532655 0.567988 0.618086 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5050(4) 0.5110(4) 0.55937(18) 0.142(2) Uani 1 1 d . . . . .
H29A H 0.485544 0.553677 0.544502 0.213 Uiso 1 1 calc R U . . .
H29B H 0.476447 0.469139 0.552180 0.213 Uiso 1 1 calc R U . . .
H29C H 0.551786 0.503023 0.547982 0.213 Uiso 1 1 calc R U . . .
C30 C 0.87260(18) 0.60156(19) 0.53204(13) 0.0588(9) Uani 1 1 d . . . . .
C31 C 0.8445(2) 0.5565(2) 0.49681(14) 0.0757(11) Uani 1 1 d . . . . .
C32 C 0.8541(3) 0.4815(3) 0.5017(2) 0.1027(16) Uani 1 1 d . . . . .
H32 H 0.836869 0.450215 0.478669 0.123 Uiso 1 1 calc R U . . .
C33 C 0.8885(3) 0.4525(3) 0.5398(3) 0.1150(19) Uani 1 1 d . . . . .
H33 H 0.894890 0.402135 0.542228 0.138 Uiso 1 1 calc R U . . .
C34 C 0.9132(3) 0.4977(3) 0.5738(2) 0.0991(15) Uani 1 1 d . . . . .
H34 H 0.936083 0.477151 0.599486 0.119 Uiso 1 1 calc R U . . .
C35 C 0.90588(19) 0.5731(2) 0.57179(15) 0.0704(10) Uani 1 1 d . . . . .
C36 C 0.9936(3) 0.7159(3) 0.52960(18) 0.124(2) Uani 1 1 d . . . . .
H36A H 1.028521 0.747284 0.515984 0.186 Uiso 1 1 calc R U . . .
H36B H 1.008490 0.665759 0.527029 0.186 Uiso 1 1 calc R U . . .
H36C H 0.987420 0.728220 0.562150 0.186 Uiso 1 1 calc R U . . .
C37 C 0.9345(3) 0.7037(3) 0.45272(15) 0.1109(18) Uani 1 1 d . . . . .
H37A H 0.971503 0.732581 0.439164 0.166 Uiso 1 1 calc R U . . .
H37B H 0.891858 0.711813 0.435553 0.166 Uiso 1 1 calc R U . . .
H37C H 0.946877 0.652795 0.451222 0.166 Uiso 1 1 calc R U . . .
C38 C 0.7926(3) 0.8489(2) 0.55960(16) 0.0946(14) Uani 1 1 d . . . . .
H38A H 0.801222 0.898016 0.548974 0.142 Uiso 1 1 calc R U . . .
H38B H 0.819124 0.839833 0.587724 0.142 Uiso 1 1 calc R U . . .
H38C H 0.743524 0.842875 0.566068 0.142 Uiso 1 1 calc R U . . .
C39 C 0.7519(16) 0.8042(15) 0.4836(9) 0.093(5) Uani 0.45(5) 1 d D U P A 1
H39A H 0.750435 0.854095 0.472870 0.140 Uiso 0.45(5) 1 calc R U P A 1
H39B H 0.708032 0.791877 0.498124 0.140 Uiso 0.45(5) 1 calc R U P A 1
H39C H 0.760000 0.772306 0.457269 0.140 Uiso 0.45(5) 1 calc R U P A 1
C39' C 0.7800(16) 0.8043(13) 0.4746(6) 0.088(5) Uani 0.55(5) 1 d . U P A 2
H39D H 0.785205 0.854166 0.464406 0.132 Uiso 0.55(5) 1 calc R U P A 2
H39E H 0.731028 0.792757 0.477379 0.132 Uiso 0.55(5) 1 calc R U P A 2
H39F H 0.801393 0.772166 0.452054 0.132 Uiso 0.55(5) 1 calc R U P A 2
C40 C 0.7694(2) 0.4224(3) 0.69980(19) 0.1063(16) Uani 1 1 d . . . . .
H40A H 0.806592 0.442597 0.718581 0.159 Uiso 1 1 calc R U . . .
H40B H 0.770444 0.444166 0.669064 0.159 Uiso 1 1 calc R U . . .
H40C H 0.775637 0.370387 0.697093 0.159 Uiso 1 1 calc R U . . .
C41 C 0.4334(3) 0.5324(3) 0.6323(2) 0.131(2) Uani 1 1 d . . . . .
H41A H 0.411327 0.573854 0.617732 0.196 Uiso 1 1 calc R U . . .
H41B H 0.436415 0.540398 0.665650 0.196 Uiso 1 1 calc R U . . .
H41C H 0.406079 0.489175 0.626334 0.196 Uiso 1 1 calc R U . . .
C42 C 0.8025(3) 0.5848(3) 0.45591(15) 0.0950(14) Uani 1 1 d . . . . .
H42 H 0.804622 0.638420 0.456468 0.114 Uiso 1 1 calc R U . . .
C43 C 0.8317(4) 0.5584(4) 0.40775(18) 0.158(3) Uani 1 1 d . . . . .
H43A H 0.802880 0.577335 0.382861 0.237 Uiso 1 1 calc R U . . .
H43B H 0.831395 0.505855 0.406738 0.237 Uiso 1 1 calc R U . . .
H43C H 0.878895 0.575858 0.403923 0.237 Uiso 1 1 calc R U . . .
C44 C 0.93047(19) 0.6184(3) 0.61326(14) 0.0770(11) Uani 1 1 d . . . . .
H44 H 0.922292 0.670279 0.606209 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8898(2) 0.5984(3) 0.65754(15) 0.0995(15) Uani 1 1 d . . . . .
H45A H 0.905674 0.628225 0.683252 0.149 Uiso 1 1 calc R U . . .
H45B H 0.897342 0.547706 0.664862 0.149 Uiso 1 1 calc R U . . .
H45C H 0.840620 0.606832 0.652421 0.149 Uiso 1 1 calc R U . . .
C46 C 0.7247(3) 0.5620(3) 0.4604(2) 0.129(2) Uani 1 1 d . . . . .
H46A H 0.698730 0.581141 0.434211 0.194 Uiso 1 1 calc R U . . .
H46B H 0.705773 0.581084 0.489143 0.194 Uiso 1 1 calc R U . . .
H46C H 0.721387 0.509470 0.460544 0.194 Uiso 1 1 calc R U . . .
C47 C 1.0096(2) 0.6073(3) 0.62331(19) 0.1219(19) Uani 1 1 d . . . . .
H47A H 1.024324 0.640798 0.647403 0.183 Uiso 1 1 calc R U . . .
H47B H 1.035962 0.616317 0.595133 0.183 Uiso 1 1 calc R U . . .
H47C H 1.017551 0.557913 0.633637 0.183 Uiso 1 1 calc R U . . .


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 C20 2.016(4) . ?
Co1 Cl1 2.1774(14) . ?
Co1 S2 2.3088(11) . ?
Co1 S3 2.3094(12) . ?
S1 C7 1.638(3) . ?
S2 C8 1.683(3) . ?
S3 C9 1.673(3) . ?
N1 C9 1.376(4) . ?
N1 C7 1.382(4) . ?
N1 C1 1.438(4) . ?
N2 C8 1.370(4) . ?
N2 C7 1.378(4) . ?
N2 C14 1.441(4) . ?
N3 C20 1.304(4) . ?
N3 C30 1.451(4) . ?
N3 C21 1.541(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.389(5) . ?
C2 C10 1.507(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.365(6) . ?
C5 C6 1.380(5) . ?
C6 C12 1.517(6) . ?
C8 C9 1.411(4) . ?
C10 C24 1.504(6) . ?
C10 C11 1.516(6) . ?
C12 C13 1.499(6) . ?
C12 C25 1.515(6) . ?
C14 C15 1.384(5) . ?
C14 C19 1.393(5) . ?
C15 C16 1.392(5) . ?
C15 C26 1.515(5) . ?
C16 C17 1.369(6) . ?
C17 C18 1.371(6) . ?
C18 C19 1.392(5) . ?
C19 C28 1.510(5) . ?
C20 C23 1.514(5) . ?
C21 C22 1.509(6) . ?
C21 C37 1.513(6) . ?
C21 C36 1.528(7) . ?
C22 C23 1.551(7) . ?
C23 C39' 1.500(15) . ?
C23 C38 1.528(6) . ?
C23 C39 1.623(17) . ?
C26 C40 1.512(6) . ?
C26 C27 1.516(6) . ?
C28 C29 1.518(6) . ?
C28 C41 1.523(6) . ?
C30 C35 1.396(5) . ?
C30 C31 1.402(5) . ?
C31 C32 1.387(6) . ?
C31 C42 1.503(6) . ?
C32 C33 1.371(7) . ?
C33 C34 1.354(7) . ?
C34 C35 1.384(6) . ?
C35 C44 1.515(6) . ?
C42 C46 1.544(7) . ?
C42 C43 1.554(7) . ?
C44 C45 1.523(5) . ?
C44 C47 1.548(6) . ?

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
C20 Co1 Cl1 115.53(12) . . ?
C20 Co1 S2 123.09(11) . . ?
Cl1 Co1 S2 105.67(6) . . ?
C20 Co1 S3 108.21(10) . . ?
Cl1 Co1 S3 107.09(7) . . ?
S2 Co1 S3 94.37(4) . . ?
C8 S2 Co1 90.71(12) . . ?
C9 S3 Co1 90.91(12) . . ?
C9 N1 C7 110.9(3) . . ?
C9 N1 C1 125.0(3) . . ?
C7 N1 C1 124.1(3) . . ?
C8 N2 C7 111.1(3) . . ?
C8 N2 C14 126.1(3) . . ?
C7 N2 C14 122.6(3) . . ?
C20 N3 C30 123.2(3) . . ?
C20 N3 C21 115.9(3) . . ?
C30 N3 C21 120.8(3) . . ?
C2 C1 C6 123.7(3) . . ?
C2 C1 N1 118.5(3) . . ?
C6 C1 N1 117.8(3) . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 C10 121.0(4) . . ?
C1 C2 C10 122.5(3) . . ?
C4 C3 C2 120.7(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C5 C6 120.7(4) . . ?
C5 C6 C1 116.8(4) . . ?
C5 C6 C12 120.9(4) . . ?
C1 C6 C12 122.4(4) . . ?
N2 C7 N1 105.1(3) . . ?
N2 C7 S1 127.3(3) . . ?
N1 C7 S1 127.6(3) . . ?
N2 C8 C9 106.7(3) . . ?
N2 C8 S2 127.4(2) . . ?
C9 C8 S2 125.9(2) . . ?
N1 C9 C8 106.3(3) . . ?
N1 C9 S3 127.4(3) . . ?
C8 C9 S3 126.3(2) . . ?
C24 C10 C2 113.0(4) . . ?
C24 C10 C11 111.3(4) . . ?
C2 C10 C11 111.0(4) . . ?
C13 C12 C25 110.1(4) . . ?
C13 C12 C6 113.7(4) . . ?
C25 C12 C6 111.4(4) . . ?
C15 C14 C19 124.0(3) . . ?
C15 C14 N2 117.8(3) . . ?
C19 C14 N2 118.2(3) . . ?
C14 C15 C16 117.0(4) . . ?
C14 C15 C26 121.9(3) . . ?
C16 C15 C26 121.2(4) . . ?
C17 C16 C15 120.4(4) . . ?
C16 C17 C18 121.4(4) . . ?
C17 C18 C19 120.7(4) . . ?
C18 C19 C14 116.4(4) . . ?
C18 C19 C28 121.2(4) . . ?
C14 C19 C28 122.4(3) . . ?
N3 C20 C23 109.5(3) . . ?
N3 C20 Co1 128.9(2) . . ?
C23 C20 Co1 121.6(3) . . ?
C22 C21 C37 114.8(4) . . ?
C22 C21 C36 111.8(4) . . ?
C37 C21 C36 108.5(4) . . ?
C22 C21 N3 99.6(3) . . ?
C37 C21 N3 110.8(3) . . ?
C36 C21 N3 111.0(3) . . ?
C21 C22 C23 108.4(4) . . ?
C39' C23 C20 110.5(9) . . ?
C39' C23 C38 115.5(11) . . ?
C20 C23 C38 111.8(3) . . ?
C39' C23 C22 104.2(12) . . ?
C20 C23 C22 102.6(4) . . ?
C38 C23 C22 111.1(4) . . ?
C20 C23 C39 104.4(11) . . ?
C38 C23 C39 101.3(12) . . ?
C22 C23 C39 125.5(13) . . ?
C40 C26 C15 112.0(4) . . ?
C40 C26 C27 111.4(4) . . ?
C15 C26 C27 113.3(4) . . ?
C19 C28 C29 111.7(4) . . ?
C19 C28 C41 111.5(4) . . ?
C29 C28 C41 111.5(4) . . ?
C35 C30 C31 122.2(4) . . ?
C35 C30 N3 120.0(3) . . ?
C31 C30 N3 117.8(3) . . ?
C32 C31 C30 117.1(4) . . ?
C32 C31 C42 119.2(4) . . ?
C30 C31 C42 123.7(4) . . ?
C33 C32 C31 121.6(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 122.7(5) . . ?
C34 C35 C30 116.7(4) . . ?
C34 C35 C44 118.7(4) . . ?
C30 C35 C44 124.6(4) . . ?
C31 C42 C46 110.8(4) . . ?
C31 C42 C43 112.6(5) . . ?
C46 C42 C43 109.4(4) . . ?
C35 C44 C45 110.8(4) . . ?
C35 C44 C47 111.9(4) . . ?
C45 C44 C47 108.2(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 2 1 0.274
-5 -1 -1 0.272
0 1 -3 0.027
0 -1 3 0.009
0 -2 5 0.009
0 -4 5 0.011
0 -3 2 0.013
0 5 -2 0.038
0 -5 -1 0.019
0 1 1 0.028
0 -1 -1 0.021
0 -2 -5 0.02
0 2 5 0.022
5 -2 -1 0.148
5 1 -1 0.149

