# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_bd_cd_4_a
_database_code_depnum_ccdc_archive 'CCDC 2307019'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2023-12-24 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Cd N4 S2'
_chemical_formula_sum            'C36 H26 Cd N4 S2'
_chemical_formula_weight         691.13
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_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                   5.9560(6)
_cell_length_b                   9.0721(10)
_cell_length_c                   15.5189(17)
_cell_angle_alpha                73.890(3)
_cell_angle_beta                 83.762(3)
_cell_angle_gamma                75.613(3)
_cell_volume                     779.64(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10815
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.170
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3248
_reflns_number_total             3438
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+0.9099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: N2(0.65) N3(0.35)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C2(H2), C11(H11), C4(H4), C5(H5), C12(H12), C17(H17),
 C15(H15), C6(H6), C7(H7), C16(H16), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.500000 0.000000 1.000000 0.03465(18) Uani 1 2 d S . P . .
N1 N 0.5292(7) 0.0672(4) 0.8412(2) 0.0376(8) Uani 1 1 d . . . . .
C9 C 0.9421(9) 0.3410(5) 0.3579(3) 0.0397(9) Uani 1 1 d . . . . .
C10 C 0.9533(10) 0.3840(5) 0.2618(3) 0.0464(11) Uani 1 1 d . . . . .
C8 C 0.7963(9) 0.2392(5) 0.4049(3) 0.0432(10) Uani 1 1 d . . . . .
C3 C 0.5672(9) 0.1447(6) 0.6535(3) 0.0443(10) Uani 1 1 d . . . . .
C1 C 0.7281(9) 0.0186(6) 0.7977(3) 0.0477(11) Uani 1 1 d . . . . .
H1 H 0.855310 -0.041215 0.831307 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6641(10) 0.1860(6) 0.3572(3) 0.0506(11) Uani 1 1 d . . . . .
H13 H 0.567876 0.120151 0.387835 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7537(10) 0.0532(7) 0.7048(3) 0.0521(12) Uani 1 1 d . . . . .
H2 H 0.894487 0.015432 0.677135 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8150(12) 0.3262(6) 0.2163(3) 0.0562(14) Uani 1 1 d . . . . .
H11 H 0.820231 0.353758 0.153907 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3614(11) 0.1952(7) 0.6988(3) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.231538 0.256405 0.667228 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3514(10) 0.1531(7) 0.7922(3) 0.0517(12) Uani 1 1 d . . . . .
H5 H 0.211818 0.187246 0.821685 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6743(12) 0.2310(7) 0.2626(4) 0.0576(14) Uani 1 1 d . . . . .
H12 H 0.583542 0.195118 0.231343 0.069 Uiso 1 1 calc R U . . .
C17 C 1.0958(12) 0.4849(6) 0.2153(4) 0.0592(14) Uani 1 1 d . . . . .
H17 H 1.103283 0.513023 0.152867 0.071 Uiso 1 1 calc R U . . .
C15 C 1.2126(11) 0.5035(7) 0.3549(4) 0.0594(14) Uani 1 1 d . . . . .
H15 H 1.298518 0.544247 0.385294 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5826(10) 0.1896(6) 0.5541(3) 0.0498(11) Uani 1 1 d . . . . .
H6 H 0.445008 0.217486 0.524244 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7793(10) 0.1930(6) 0.5042(3) 0.0488(11) Uani 1 1 d . . . . .
H7 H 0.916743 0.164065 0.534213 0.059 Uiso 1 1 calc R U . . .
C16 C 1.2252(12) 0.5432(7) 0.2610(4) 0.0640(15) Uani 1 1 d . . . . .
H16 H 1.320782 0.608787 0.229390 0.077 Uiso 1 1 calc R U . . .
N2 N 0.1190(7) 0.1531(5) 0.9957(3) 0.0195(8) Uani 0.65 1 d . . P A 1
S1 S -0.35765(19) 0.26611(13) 0.99900(9) 0.0424(3) Uani 1 1 d . . . . .
C18 C -0.0785(8) 0.1961(4) 0.9973(2) 0.0316(8) Uani 1 1 d . . . . .
C14 C 1.0748(10) 0.4053(6) 0.4025(3) 0.0471(11) Uani 1 1 d . . . . .
H14 H 1.068238 0.380436 0.464866 0.056 Uiso 1 1 calc R U . . .
N3 N 0.2752(14) 0.0878(8) 0.9987(4) 0.0128(13) Uani 0.35 1 d . . P A 2


_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
Cd1 N1 2.367(4) 2_657 ?
Cd1 N1 2.367(4) . ?
Cd1 N2 2.345(4) 2_657 ?
Cd1 N2 2.345(4) . ?
Cd1 S1 2.7461(12) 1_655 ?
Cd1 S1 2.7461(12) 2_557 ?
Cd1 N3 1.377(8) . ?
Cd1 N3 1.377(8) 2_657 ?
N1 C1 1.335(6) . ?
N1 C5 1.321(6) . ?
C9 C10 1.431(6) . ?
C9 C8 1.424(7) . ?
C9 C14 1.420(7) . ?
C10 C11 1.413(8) . ?
C10 C17 1.402(8) . ?
C8 C13 1.383(7) . ?
C8 C7 1.479(6) . ?
C3 C2 1.386(8) . ?
C3 C4 1.385(8) . ?
C3 C6 1.482(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.411(7) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.359(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(9) . ?
C15 C14 1.371(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.334(8) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
N2 C18 1.143(6) . ?
S1 C18 1.626(5) . ?
C14 H14 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
N1 Cd1 N1 180.0 . 2_657 ?
N1 Cd1 S1 89.92(9) . 1_655 ?
N1 Cd1 S1 90.08(9) 2_657 1_655 ?
N1 Cd1 S1 90.08(9) . 2_557 ?
N1 Cd1 S1 89.92(9) 2_657 2_557 ?
N2 Cd1 N1 89.77(14) 2_657 . ?
N2 Cd1 N1 90.23(14) 2_657 2_657 ?
N2 Cd1 N1 89.77(14) . 2_657 ?
N2 Cd1 N1 90.23(14) . . ?
N2 Cd1 N2 180.0(2) 2_657 . ?
N2 Cd1 S1 92.75(10) . 2_557 ?
N2 Cd1 S1 87.25(10) . 1_655 ?
N2 Cd1 S1 87.25(10) 2_657 2_557 ?
N2 Cd1 S1 92.75(10) 2_657 1_655 ?
S1 Cd1 S1 180.0 1_655 2_557 ?
N3 Cd1 N1 91.0(3) . . ?
N3 Cd1 N1 89.0(3) 2_657 . ?
N3 Cd1 N3 180.0 2_657 . ?
C1 N1 Cd1 120.8(3) . . ?
C5 N1 Cd1 121.8(3) . . ?
C5 N1 C1 117.5(4) . . ?
C8 C9 C10 119.4(4) . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 C8 122.6(4) . . ?
C11 C10 C9 118.7(5) . . ?
C17 C10 C9 119.4(5) . . ?
C17 C10 C11 121.8(5) . . ?
C9 C8 C7 120.9(4) . . ?
C13 C8 C9 119.6(4) . . ?
C13 C8 C7 119.5(5) . . ?
C2 C3 C6 122.5(5) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 C6 120.1(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(5) . . ?
C2 C1 H1 118.5 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.5(5) . . ?
C12 C13 H13 119.8 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C10 C17 H17 119.6 . . ?
C16 C17 C10 120.9(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C3 C6 H6 117.6 . . ?
C7 C6 C3 124.9(5) . . ?
C7 C6 H6 117.6 . . ?
C8 C7 H7 117.4 . . ?
C6 C7 C8 125.3(5) . . ?
C6 C7 H7 117.4 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 N2 Cd1 164.8(4) . . ?
C18 S1 Cd1 99.27(14) . 1_455 ?
N2 C18 S1 177.1(4) . . ?
C9 C14 H14 119.5 . . ?
C15 C14 C9 120.9(5) . . ?
C15 C14 H14 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 179.3(4) . . . . ?
Cd1 N1 C5 C4 180.0(4) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 C10 C17 C16 0.0(8) . . . . ?
C9 C8 C13 C12 0.5(8) . . . . ?
C9 C8 C7 C6 135.7(6) . . . . ?
C10 C9 C8 C13 -1.4(7) . . . . ?
C10 C9 C8 C7 -179.6(5) . . . . ?
C10 C9 C14 C15 -1.1(8) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C10 C17 C16 C15 -0.9(9) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C8 C9 C10 C17 179.7(5) . . . . ?
C8 C9 C14 C15 -179.7(5) . . . . ?
C8 C13 C12 C11 0.5(9) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C3 C6 C7 C8 -179.4(5) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
C13 C8 C7 C6 -42.5(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C6 C7 -22.1(8) . . . . ?
C11 C10 C17 C16 178.4(6) . . . . ?
C4 C3 C2 C1 -1.0(8) . . . . ?
C4 C3 C6 C7 157.5(6) . . . . ?
C5 N1 C1 C2 -0.6(8) . . . . ?
C17 C10 C11 C12 -178.7(6) . . . . ?
C6 C3 C2 C1 178.6(5) . . . . ?
C6 C3 C4 C5 -179.3(5) . . . . ?
C7 C8 C13 C12 178.8(5) . . . . ?
C16 C15 C14 C9 0.2(9) . . . . ?
C14 C9 C10 C11 -177.4(5) . . . . ?
C14 C9 C10 C17 1.0(7) . . . . ?
C14 C9 C8 C13 177.3(5) . . . . ?
C14 C9 C8 C7 -1.0(7) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
