# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_16marb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2337813'
loop_
_audit_author_name
_audit_author_address
'Barun Jana'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 Co N12 O6 S4'
_chemical_formula_weight         833.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.7485(4)
_cell_length_b                   10.1105(5)
_cell_length_c                   12.1657(6)
_cell_angle_alpha                103.0640(10)
_cell_angle_beta                 92.2400(10)
_cell_angle_gamma                112.2260(10)
_cell_volume                     851.18(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8572
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             425
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13509
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4230
_reflns_number_gt                3778
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4230
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 0.500000 0.01944(11) Uani 1 2 d S . P . .
S1 S 0.16117(7) 0.15684(5) 0.96041(4) 0.02745(13) Uani 1 1 d . . . . .
S2 S 0.31791(6) 0.47140(5) 1.09645(4) 0.02657(13) Uani 1 1 d . . . . .
O1 O 0.73360(19) 0.16607(15) 0.60231(13) 0.0360(3) Uani 1 1 d . . . . .
O2 O 0.62860(19) 0.33726(15) 0.66096(12) 0.0340(3) Uani 1 1 d . . . . .
O3 O 0.9104(2) 0.39477(17) 0.61551(14) 0.0411(3) Uani 1 1 d . . . . .
N4 N 0.4240(2) 0.14661(16) 0.42961(12) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.23956(19) 0.13687(15) 0.57490(11) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.30566(19) 0.04189(15) 0.60367(11) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.2341(2) 0.00662(16) 0.69342(12) 0.0247(3) Uani 1 1 d . . . . .
N6 N 0.1446(2) 0.38830(16) 0.88799(13) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.7563(2) 0.30251(17) 0.62677(13) 0.0281(3) Uani 1 1 d . . . . .
C5 C 0.2986(2) 0.19266(18) 0.47952(14) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.1222(2) 0.08223(18) 0.72429(15) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.1997(2) 0.54101(18) 0.92660(15) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.3214(3) 0.8435(2) 1.02319(17) 0.0315(4) Uani 1 1 d . . . . .
H13 H 0.360326 0.944772 1.054399 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0159(2) 0.06622(19) 0.82269(15) 0.0271(4) Uani 1 1 d . . . . .
H8A H -0.049465 -0.038298 0.817761 0.033 Uiso 1 1 calc R U . . .
H8B H -0.078383 0.106766 0.817521 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1672(3) 0.6298(2) 0.86271(16) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.104631 0.588411 0.788600 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2294(3) 0.7805(2) 0.91113(18) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.209796 0.840602 0.868675 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1997(2) 0.34092(18) 0.96840(14) 0.0243(3) Uani 1 1 d . . . . .
C4 C 0.2287(3) 0.28543(19) 0.44405(15) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.139818 0.312965 0.480846 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2938(2) 0.60622(19) 1.03852(15) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.1263(2) 0.16638(19) 0.64990(14) 0.0242(3) Uani 1 1 d . . . . .
H6 H 0.064824 0.229723 0.650740 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3553(2) 0.7579(2) 1.08825(17) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.416995 0.799822 1.162546 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4884(3) 0.1967(2) 0.33982(15) 0.0297(4) Uani 1 1 d . . . . .
H1 H 0.576073 0.166545 0.303904 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2971(3) 0.3355(2) 0.35117(17) 0.0344(4) Uani 1 1 d . . . . .
H3 H 0.254514 0.398308 0.324133 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4290(3) 0.2917(2) 0.29873(17) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.477039 0.325516 0.236826 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0554(13) 2_656 ?
Co1 O1 2.0554(13) . ?
Co1 N2 2.1041(13) 2_656 ?
Co1 N2 2.1041(13) . ?
Co1 N4 2.1149(14) 2_656 ?
Co1 N4 2.1149(14) . ?
S1 C9 1.7487(17) . ?
S1 C8 1.8143(19) . ?
S2 C15 1.7339(18) . ?
S2 C9 1.7467(18) . ?
O1 N5 1.2841(19) . ?
O2 N5 1.227(2) . ?
O3 N5 1.242(2) . ?
N4 C5 1.338(2) . ?
N4 C1 1.342(2) . ?
N1 N2 1.3481(18) . ?
N1 C6 1.353(2) . ?
N1 C5 1.420(2) . ?
N2 N3 1.3041(19) . ?
N3 C7 1.369(2) . ?
N6 C9 1.305(2) . ?
N6 C10 1.395(2) . ?
C5 C4 1.381(2) . ?
C7 C6 1.369(2) . ?
C7 C8 1.484(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.405(2) . ?
C13 C14 1.382(3) . ?
C13 C12 1.400(3) . ?
C13 H13 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C4 C3 1.384(3) . ?
C4 H4 0.9300 . ?
C15 C14 1.396(2) . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C1 C2 1.385(3) . ?
C1 H1 0.9300 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 2_656 . ?
O1 Co1 N2 95.20(6) 2_656 2_656 ?
O1 Co1 N2 84.80(6) . 2_656 ?
O1 Co1 N2 84.80(6) 2_656 . ?
O1 Co1 N2 95.20(6) . . ?
N2 Co1 N2 180.0 2_656 . ?
O1 Co1 N4 93.78(6) 2_656 2_656 ?
O1 Co1 N4 86.21(6) . 2_656 ?
N2 Co1 N4 76.86(5) 2_656 2_656 ?
N2 Co1 N4 103.14(5) . 2_656 ?
O1 Co1 N4 86.22(6) 2_656 . ?
O1 Co1 N4 93.79(6) . . ?
N2 Co1 N4 103.14(5) 2_656 . ?
N2 Co1 N4 76.86(5) . . ?
N4 Co1 N4 180.00(4) 2_656 . ?
C9 S1 C8 100.16(8) . . ?
C15 S2 C9 88.43(8) . . ?
N5 O1 Co1 122.50(11) . . ?
C5 N4 C1 117.27(14) . . ?
C5 N4 Co1 116.42(11) . . ?
C1 N4 Co1 126.30(12) . . ?
N2 N1 C6 110.05(13) . . ?
N2 N1 C5 119.29(12) . . ?
C6 N1 C5 130.63(14) . . ?
N3 N2 N1 108.54(12) . . ?
N3 N2 Co1 137.90(11) . . ?
N1 N2 Co1 113.47(10) . . ?
N2 N3 C7 107.90(14) . . ?
C9 N6 C10 108.74(15) . . ?
O2 N5 O3 122.63(16) . . ?
O2 N5 O1 119.78(16) . . ?
O3 N5 O1 117.59(15) . . ?
N4 C5 C4 124.77(15) . . ?
N4 C5 N1 113.91(13) . . ?
C4 C5 N1 121.32(14) . . ?
N3 C7 C6 108.87(15) . . ?
N3 C7 C8 122.26(16) . . ?
C6 C7 C8 128.85(15) . . ?
N6 C10 C11 124.78(16) . . ?
N6 C10 C15 115.88(15) . . ?
C11 C10 C15 119.33(16) . . ?
C14 C13 C12 121.16(17) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C7 C8 S1 114.12(12) . . ?
C7 C8 H8A 108.7 . . ?
S1 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
S1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C12 C11 C10 119.09(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 120.86(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N6 C9 S2 117.48(13) . . ?
N6 C9 S1 125.64(14) . . ?
S2 C9 S1 116.87(10) . . ?
C5 C4 C3 116.89(16) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
C14 C15 C10 121.88(16) . . ?
C14 C15 S2 128.66(14) . . ?
C10 C15 S2 109.45(13) . . ?
N1 C6 C7 104.61(14) . . ?
N1 C6 H6 127.7 . . ?
C7 C6 H6 127.7 . . ?
C13 C14 C15 117.68(17) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N4 C1 C2 122.33(17) . . ?
N4 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C2 C3 C4 119.73(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C2 C1 118.99(17) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.181



