# Supplementary Information (SI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2441974'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2025-04-08 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H39 Cl0 Co2 N6 O5 S4'
_chemical_formula_weight         773.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.7901(13)
_cell_length_b                   15.1095(12)
_cell_length_c                   16.3477(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.661(3)
_cell_angle_gamma                90
_cell_volume                     3517.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.868
_cell_measurement_theta_max      27.110

_exptl_crystal_description       brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   0.650
_exptl_transmission_factor_max   0.783
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50550
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         27.110
_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             7761
_reflns_number_gt                4753
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0798P)²+8.1646P] 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         7750
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2126
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35481(5) 0.36952(5) 0.61698(4) 0.0457(2) Uani 1 1 d . . . . .
Co2 Co 0.48148(6) 0.34359(6) 0.79781(5) 0.0539(3) Uani 1 1 d . . . . .
S3 S 0.81474(13) 0.33212(16) 0.85956(15) 0.0910(7) Uani 1 1 d . . . . .
S4 S 0.50212(14) 0.12302(16) 1.00633(16) 0.0967(8) Uani 1 1 d . . . . .
S1 S 0.26803(16) 0.18363(16) 0.64104(13) 0.0870(6) Uani 1 1 d . . . . .
S2 S 0.4808(3) 0.63781(16) 0.70404(19) 0.1233(11) Uani 1 1 d . . . . .
O2 O 0.4606(3) 0.2990(3) 0.6763(2) 0.0549(10) Uani 1 1 d . . . . .
O3 O 0.2720(3) 0.2695(3) 0.5871(2) 0.0566(10) Uani 1 1 d . . . . .
O1 O 0.3447(3) 0.3759(3) 0.7319(2) 0.0592(11) Uani 1 1 d . . . . .
O4 O 0.4744(3) 0.4409(3) 0.8872(3) 0.0755(13) Uani 1 1 d . . . . .
H4X H 0.528933 0.468628 0.918508 0.091 Uiso 1 1 calc R U . . .
H4Y H 0.416680 0.456455 0.895567 0.091 Uiso 1 1 calc R U . . .
N2 N 0.3809(3) 0.3520(4) 0.5058(3) 0.0471(11) Uani 1 1 d . . . . .
N1 N 0.2413(3) 0.4433(3) 0.5712(3) 0.0520(12) Uani 1 1 d . . . . .
H1N H 0.190061 0.401440 0.548281 0.062 Uiso 1 1 calc R U . . .
N4 N 0.6218(4) 0.3531(4) 0.8212(4) 0.0703(15) Uani 1 1 d . . . . .
N5 N 0.4687(4) 0.2418(4) 0.8738(4) 0.0723(15) Uani 1 1 d . . . . .
N3 N 0.4312(4) 0.4724(4) 0.6385(3) 0.0635(14) Uani 1 1 d . . . . .
C24 C 0.4834(4) 0.1927(4) 0.9289(4) 0.0567(15) Uani 1 1 d . . . . .
C19 C 0.4930(4) 0.2283(4) 0.6422(3) 0.0506(14) Uani 1 1 d . . . . .
C14 C 0.5016(4) 0.2353(4) 0.5598(4) 0.0537(15) Uani 1 1 d . . . . .
C9 C 0.2630(4) 0.4626(4) 0.4237(4) 0.0554(15) Uani 1 1 d . . . . .
C23 C 0.7010(5) 0.3431(4) 0.8363(4) 0.0610(16) Uani 1 1 d . . . . .
C13 C 0.4800(4) 0.3211(5) 0.5161(4) 0.0593(16) Uani 1 1 d . . . . .
H13A H 0.490880 0.316405 0.460351 0.071 Uiso 1 1 calc R U . . .
H13B H 0.522762 0.365371 0.547873 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3620(4) 0.4273(4) 0.4449(4) 0.0572(15) Uani 1 1 d . . . . .
H12A H 0.375431 0.408560 0.392645 0.069 Uiso 1 1 calc R U . . .
H12B H 0.404813 0.475152 0.468531 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2624(4) 0.3800(5) 0.7523(4) 0.0613(17) Uani 1 1 d . . . . .
C22 C 0.4528(5) 0.5391(5) 0.6682(4) 0.0605(16) Uani 1 1 d . . . . .
C8 C 0.2416(4) 0.5045(4) 0.5008(4) 0.0620(16) Uani 1 1 d . . . . .
H8A H 0.287778 0.550428 0.522297 0.074 Uiso 1 1 calc R U . . .
H8B H 0.180641 0.532881 0.482703 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5183(4) 0.1511(5) 0.6878(4) 0.0658(17) Uani 1 1 d . . . . .
H18 H 0.512664 0.146640 0.742937 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1907(5) 0.3907(5) 0.3853(4) 0.0675(17) Uani 1 1 d . . . . .
H10A H 0.204148 0.366602 0.335538 0.101 Uiso 1 1 calc R U . . .
H10B H 0.128854 0.416048 0.370113 0.101 Uiso 1 1 calc R U . . .
H10C H 0.193744 0.344462 0.426245 0.101 Uiso 1 1 calc R U . . .
C15 C 0.5330(5) 0.1627(5) 0.5232(4) 0.0702(19) Uani 1 1 d . . . . .
H15 H 0.536866 0.165975 0.467491 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1923(4) 0.4360(5) 0.7061(4) 0.0714(19) Uani 1 1 d . . . . .
C7 C 0.2133(5) 0.4933(5) 0.6397(4) 0.0704(19) Uani 1 1 d . . . . .
H7A H 0.263592 0.533615 0.666496 0.084 Uiso 1 1 calc R U . . .
H7B H 0.158183 0.528580 0.613859 0.084 Uiso 1 1 calc R U . . .
C1 C 0.2470(5) 0.3280(6) 0.8171(4) 0.080(2) Uani 1 1 d . . . . .
H1 H 0.293118 0.289882 0.847812 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5522(5) 0.0802(5) 0.6510(5) 0.082(2) Uani 1 1 d . . . . .
H17 H 0.570792 0.028643 0.682065 0.098 Uiso 1 1 calc R U . . .
C11 C 0.2567(6) 0.5366(5) 0.3577(4) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.299953 0.583048 0.382012 0.121 Uiso 1 1 calc R U . . .
H11B H 0.194028 0.559896 0.341195 0.121 Uiso 1 1 calc R U . . .
H11C H 0.272351 0.513102 0.308649 0.121 Uiso 1 1 calc R U . . .
C16 C 0.5583(5) 0.0859(6) 0.5688(5) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.579638 0.037672 0.543877 0.104 Uiso 1 1 calc R U . . .
C2 C 0.1603(6) 0.3347(7) 0.8348(6) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.149942 0.301818 0.879528 0.121 Uiso 1 1 calc R U . . .
C4 C 0.1060(5) 0.4381(7) 0.7258(5) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.058331 0.474805 0.695081 0.114 Uiso 1 1 calc R U . . .
C3 C 0.0911(6) 0.3866(7) 0.7898(6) 0.102(3) Uani 1 1 d . . . . .
H3 H 0.033244 0.387731 0.802104 0.123 Uiso 1 1 calc R U . . .
C21 C 0.2783(8) 0.0930(7) 0.5766(7) 0.129(4) Uani 1 1 d . . . . .
H21A H 0.228156 0.094669 0.525118 0.193 Uiso 1 1 calc R U . . .
H21B H 0.274949 0.038931 0.606406 0.193 Uiso 1 1 calc R U . . .
H21C H 0.337478 0.096030 0.562994 0.193 Uiso 1 1 calc R U . . .
C20 C 0.1485(8) 0.1696(8) 0.6317(10) 0.165(5) Uani 1 1 d . . . . .
H20A H 0.125261 0.220136 0.655386 0.247 Uiso 1 1 calc R U . . .
H20B H 0.139473 0.117302 0.661879 0.247 Uiso 1 1 calc R U . . .
H20C H 0.115124 0.163796 0.572870 0.247 Uiso 1 1 calc R U . . .
O5 O 0.5984(5) 0.5688(5) 0.9744(4) 0.111(2) Uani 1 1 d . . . . .
N6 N 0.6729(6) 0.6508(6) 0.9035(6) 0.102(3) Uani 1 1 d . . . . .
C27 C 0.6309(12) 0.6404(9) 0.9544(8) 0.161(6) Uani 1 1 d . . . . .
H27 H 0.620400 0.690771 0.983257 0.193 Uiso 1 1 calc R U . . .
C25 C 0.6950(9) 0.5726(9) 0.8613(9) 0.172(5) Uani 1 1 d . . . . .
H25A H 0.750807 0.545433 0.896254 0.258 Uiso 1 1 calc R U . . .
H25B H 0.705103 0.589052 0.807726 0.258 Uiso 1 1 calc R U . . .
H25C H 0.643735 0.531475 0.851952 0.258 Uiso 1 1 calc R U . . .
C26 C 0.7023(11) 0.7318(10) 0.8768(12) 0.266(12) Uani 1 1 d . . . . .
H26A H 0.659784 0.777846 0.882845 0.399 Uiso 1 1 calc R U . . .
H26B H 0.702801 0.727421 0.818386 0.399 Uiso 1 1 calc R U . . .
H26C H 0.764340 0.745526 0.911146 0.399 Uiso 1 1 calc R U . . .
H2N H 0.352(4) 0.306(4) 0.487(4) 0.045(17) Uiso 1 1 d . . . . .


_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 N3 1.898(6) . ?
Co1 O3 1.923(4) . ?
Co1 O2 1.924(4) . ?
Co1 O1 1.926(4) . ?
Co1 N2 1.975(5) . ?
Co1 N1 1.985(4) . ?
Co2 N4 2.012(6) . ?
Co2 N5 2.017(6) . ?
Co2 O2 2.041(4) . ?
Co2 O1 2.077(4) . ?
Co2 O4 2.096(4) . ?
S3 C23 1.629(7) . ?
S4 C24 1.612(7) . ?
S1 O3 1.579(4) . ?
S1 C20 1.745(11) . ?
S1 C21 1.759(10) . ?
S2 C22 1.614(8) . ?
O2 C19 1.351(7) . ?
O1 C6 1.349(7) . ?
N2 C12 1.489(7) . ?
N2 C13 1.503(7) . ?
N1 C8 1.478(7) . ?
N1 C7 1.498(7) . ?
N4 C23 1.140(8) . ?
N5 C24 1.142(8) . ?
N3 C22 1.128(8) . ?
C19 C18 1.380(9) . ?
C19 C14 1.392(8) . ?
C14 C15 1.388(8) . ?
C14 C13 1.473(9) . ?
C9 C12 1.507(8) . ?
C9 C8 1.519(8) . ?
C9 C10 1.534(9) . ?
C9 C11 1.540(8) . ?
C6 C1 1.386(10) . ?
C6 C5 1.393(9) . ?
C18 C17 1.387(10) . ?
C15 C16 1.375(11) . ?
C5 C4 1.399(9) . ?
C5 C7 1.485(10) . ?
C1 C2 1.392(10) . ?
C17 C16 1.374(11) . ?
C2 C3 1.341(12) . ?
C4 C3 1.370(12) . ?
O5 C27 1.262(14) . ?
N6 C27 1.176(15) . ?
N6 C26 1.407(14) . ?
N6 C25 1.449(14) . ?

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
N3 Co1 O3 175.6(2) . . ?
N3 Co1 O2 89.9(2) . . ?
O3 Co1 O2 93.90(18) . . ?
N3 Co1 O1 88.7(2) . . ?
O3 Co1 O1 94.33(18) . . ?
O2 Co1 O1 78.62(16) . . ?
N3 Co1 N2 91.5(2) . . ?
O3 Co1 N2 85.96(19) . . ?
O2 Co1 N2 93.17(17) . . ?
O1 Co1 N2 171.79(18) . . ?
N3 Co1 N1 90.6(2) . . ?
O3 Co1 N1 85.96(19) . . ?
O2 Co1 N1 171.98(17) . . ?
O1 Co1 N1 93.39(17) . . ?
N2 Co1 N1 94.81(19) . . ?
N4 Co2 N5 101.6(2) . . ?
N4 Co2 O2 94.9(2) . . ?
N5 Co2 O2 109.4(2) . . ?
N4 Co2 O1 153.1(2) . . ?
N5 Co2 O1 105.0(2) . . ?
O2 Co2 O1 72.64(15) . . ?
N4 Co2 O4 93.5(2) . . ?
N5 Co2 O4 94.3(2) . . ?
O2 Co2 O4 152.56(18) . . ?
O1 Co2 O4 88.40(17) . . ?
O3 S1 C20 103.9(5) . . ?
O3 S1 C21 106.4(4) . . ?
C20 S1 C21 95.9(6) . . ?
C19 O2 Co1 124.1(3) . . ?
C19 O2 Co2 133.2(3) . . ?
Co1 O2 Co2 101.34(17) . . ?
S1 O3 Co1 128.4(2) . . ?
C6 O1 Co1 123.9(4) . . ?
C6 O1 Co2 134.4(4) . . ?
Co1 O1 Co2 100.00(16) . . ?
C12 N2 C13 108.3(4) . . ?
C12 N2 Co1 117.7(4) . . ?
C13 N2 Co1 111.4(3) . . ?
C8 N1 C7 109.0(5) . . ?
C8 N1 Co1 117.7(4) . . ?
C7 N1 Co1 112.2(3) . . ?
C23 N4 Co2 168.2(6) . . ?
C24 N5 Co2 162.1(6) . . ?
C22 N3 Co1 153.9(5) . . ?
N5 C24 S4 179.0(6) . . ?
O2 C19 C18 121.4(5) . . ?
O2 C19 C14 118.3(5) . . ?
C18 C19 C14 120.3(6) . . ?
C15 C14 C19 119.0(6) . . ?
C15 C14 C13 122.8(6) . . ?
C19 C14 C13 118.2(5) . . ?
C12 C9 C8 111.3(5) . . ?
C12 C9 C10 111.8(5) . . ?
C8 C9 C10 110.9(5) . . ?
C12 C9 C11 106.8(5) . . ?
C8 C9 C11 107.0(5) . . ?
C10 C9 C11 108.9(5) . . ?
N4 C23 S3 178.1(7) . . ?
C14 C13 N2 113.9(5) . . ?
N2 C12 C9 114.8(5) . . ?
O1 C6 C1 120.6(6) . . ?
O1 C6 C5 118.8(6) . . ?
C1 C6 C5 120.5(6) . . ?
N3 C22 S2 175.9(7) . . ?
N1 C8 C9 115.5(5) . . ?
C19 C18 C17 119.7(7) . . ?
C16 C15 C14 120.5(7) . . ?
C6 C5 C4 118.7(7) . . ?
C6 C5 C7 118.7(6) . . ?
C4 C5 C7 122.6(7) . . ?
C5 C7 N1 114.0(6) . . ?
C6 C1 C2 117.9(8) . . ?
C16 C17 C18 120.2(7) . . ?
C17 C16 C15 120.1(7) . . ?
C3 C2 C1 122.5(8) . . ?
C3 C4 C5 120.6(8) . . ?
C2 C3 C4 119.7(7) . . ?
C27 N6 C26 126.9(14) . . ?
C27 N6 C25 117.3(12) . . ?
C26 N6 C25 115.8(13) . . ?
N6 C27 O5 127.5(13) . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.088

