# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2084718'
loop_
_audit_author_name
_audit_author_address
'PROF DHRUBAJYOTI PROF DHRUBAJYOTI MAJUMDAR'
;TAMRALIPTA MAHAVIDYALAYA
India
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Cd N4 O5 Pb S2'
_chemical_formula_sum            'C21 H20 Cd N4 O5 Pb S2'
_chemical_formula_weight         792.12
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.813(7)
_cell_length_b                   16.798(12)
_cell_length_c                   15.066(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.022(9)
_cell_angle_gamma                90
_cell_volume                     2465(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.41
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.894
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1403 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.6437. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             4584
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C15(H15), C14(H14), C16(H16), C3(H3), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C)
2.e Idealised tetrahedral OH refined as rotating group:
 O00A(H00A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pb1 Pb 0.82021(3) 0.71566(2) 0.14256(2) 0.04365(13) Uani 1 1 d . . . . .
Cd1 Cd 0.52793(6) 0.76063(4) 0.26705(4) 0.04181(18) Uani 1 1 d . . . . .
S1 S 1.0145(3) 0.76965(16) 0.28921(17) 0.0587(7) Uani 1 1 d . . . . .
S2 S 0.1171(3) 0.6852(2) 0.06095(17) 0.0714(8) Uani 1 1 d . . . . .
O2 O 0.6708(6) 0.8206(3) 0.1835(4) 0.0440(13) Uani 1 1 d . . . . .
O3 O 0.6814(6) 0.6651(3) 0.2486(4) 0.0447(14) Uani 1 1 d . . . . .
O1 O 0.8350(7) 0.8615(4) 0.0674(4) 0.0569(17) Uani 1 1 d . . . . .
O4 O 0.8366(7) 0.5590(4) 0.1808(4) 0.0600(17) Uani 1 1 d . . . . .
N3 N 0.3318(9) 0.7318(5) 0.1847(6) 0.057(2) Uani 1 1 d . . . . .
O00A O 0.6152(7) 0.8387(5) 0.5128(4) 0.072(2) Uani 1 1 d . . . . .
H00A H 0.661378 0.835196 0.471069 0.109 Uiso 1 1 calc GR . . . .
N1 N 0.5130(8) 0.8809(4) 0.3314(5) 0.0507(18) Uani 1 1 d . . . . .
C7 C 0.7063(8) 0.8969(5) 0.1823(5) 0.0399(19) Uani 1 1 d . . . . .
N2 N 0.5165(8) 0.6998(4) 0.3992(5) 0.0497(19) Uani 1 1 d . . . . .
C20 C 0.2408(9) 0.7130(5) 0.1359(6) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.6957(8) 0.5938(5) 0.2881(5) 0.0382(19) Uani 1 1 d . . . . .
C6 C 0.6620(9) 0.9562(5) 0.2396(6) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.7742(9) 0.5333(5) 0.2540(6) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5598(9) 0.6298(6) 0.4180(6) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.540890 0.610390 0.473052 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5706(9) 0.9438(5) 0.3094(6) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.552978 0.989021 0.341804 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6344(9) 0.5756(5) 0.3666(5) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.8221(9) 0.8143(6) 0.4048(6) 0.076(3) Uani 1 1 d . . . . .
C21 C 0.9006(10) 0.7970(6) 0.3567(6) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.4752(10) 0.8274(6) 0.4807(6) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.424834 0.843315 0.530091 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7229(10) 0.4400(5) 0.3658(6) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.729441 0.389214 0.390628 0.069 Uiso 1 1 calc R . . . .
C2 C 0.7973(9) 0.9212(5) 0.1215(6) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.4431(11) 0.7402(6) 0.4655(6) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.463539 0.712637 0.522199 0.072 Uiso 1 1 calc R . . . .
H11B H 0.345334 0.734868 0.447112 0.072 Uiso 1 1 calc R . . . .
C9 C 0.4285(10) 0.8849(6) 0.4049(6) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.334026 0.872961 0.381822 0.068 Uiso 1 1 calc R . . . .
H9B H 0.431210 0.938688 0.428325 0.068 Uiso 1 1 calc R . . . .
C14 C 0.6493(9) 0.4980(5) 0.4025(6) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.607498 0.485907 0.453050 0.065 Uiso 1 1 calc R . . . .
C16 C 0.7883(10) 0.4579(5) 0.2905(6) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.840447 0.419506 0.265537 0.070 Uiso 1 1 calc R . . . .
C1 C 0.9338(10) 0.8796(7) 0.0076(6) 0.071(3) Uani 1 1 d . . . . .
H1A H 1.015283 0.900843 0.041006 0.107 Uiso 1 1 calc GR . . . .
H1B H 0.895933 0.918119 -0.035608 0.107 Uiso 1 1 calc GR . . . .
H1C H 0.956292 0.831918 -0.022576 0.107 Uiso 1 1 calc GR . . . .
C3 C 0.8377(11) 1.0010(6) 0.1170(7) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.896507 1.015922 0.075998 0.082 Uiso 1 1 calc R . . . .
C5 C 0.7051(11) 1.0354(5) 0.2321(7) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.673539 1.073793 0.269082 0.077 Uiso 1 1 calc R . . . .
C19 C 0.9259(11) 0.5034(6) 0.1417(7) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.956981 0.526979 0.089751 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.876086 0.455453 0.124940 0.115 Uiso 1 1 calc GR . . . .
H19C H 1.003534 0.491106 0.184682 0.115 Uiso 1 1 calc GR . . . .
C4 C 0.7919(12) 1.0578(6) 0.1724(7) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.819617 1.110538 0.169144 0.086 Uiso 1 1 calc R . . . .


_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
Pb1 S1 2.882(3) . ?
Pb1 O2 2.421(6) . ?
Pb1 O3 2.379(5) . ?
Pb1 O1 2.711(6) . ?
Pb1 O4 2.694(6) . ?
Cd1 O2 2.235(5) . ?
Cd1 O3 2.241(6) . ?
Cd1 N3 2.212(9) . ?
Cd1 N1 2.254(7) . ?
Cd1 N2 2.253(7) . ?
S1 C21 1.664(11) . ?
S2 C20 1.622(10) . ?
O2 C7 1.328(9) . ?
O3 C18 1.337(9) . ?
O1 C2 1.372(10) . ?
O1 C1 1.434(10) . ?
O4 C17 1.394(10) . ?
O4 C19 1.454(10) . ?
N3 C20 1.131(11) . ?
O00A C10 1.412(11) . ?
N1 C8 1.262(11) . ?
N1 C9 1.464(10) . ?
C7 C6 1.420(11) . ?
C7 C2 1.415(11) . ?
N2 C12 1.270(11) . ?
N2 C11 1.467(11) . ?
C18 C17 1.410(11) . ?
C18 C13 1.424(11) . ?
C6 C8 1.477(12) . ?
C6 C5 1.405(12) . ?
C17 C16 1.381(12) . ?
C12 C13 1.450(12) . ?
C13 C14 1.412(11) . ?
N4 C21 1.158(12) . ?
C10 C11 1.511(14) . ?
C10 C9 1.522(12) . ?
C15 C14 1.370(12) . ?
C15 C16 1.403(12) . ?
C2 C3 1.402(13) . ?
C3 C4 1.378(14) . ?
C5 C4 1.365(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
O2 Pb1 S1 86.55(15) . . ?
O2 Pb1 O1 60.87(18) . . ?
O2 Pb1 O4 132.75(18) . . ?
O3 Pb1 S1 88.68(16) . . ?
O3 Pb1 O2 71.00(18) . . ?
O3 Pb1 O1 131.87(18) . . ?
O3 Pb1 O4 62.08(18) . . ?
O1 Pb1 S1 88.38(15) . . ?
O4 Pb1 S1 97.28(16) . . ?
O4 Pb1 O1 165.33(18) . . ?
O2 Cd1 O3 77.05(19) . . ?
O2 Cd1 N1 85.2(2) . . ?
O2 Cd1 N2 143.6(2) . . ?
O3 Cd1 N1 140.9(2) . . ?
O3 Cd1 N2 83.8(2) . . ?
N3 Cd1 O2 110.2(3) . . ?
N3 Cd1 O3 109.0(3) . . ?
N3 Cd1 N1 109.8(3) . . ?
N3 Cd1 N2 105.2(3) . . ?
N2 Cd1 N1 90.8(3) . . ?
C21 S1 Pb1 97.2(3) . . ?
Cd1 O2 Pb1 104.8(2) . . ?
C7 O2 Pb1 122.1(5) . . ?
C7 O2 Cd1 128.8(5) . . ?
Cd1 O3 Pb1 106.1(2) . . ?
C18 O3 Pb1 125.5(5) . . ?
C18 O3 Cd1 128.4(5) . . ?
C2 O1 Pb1 112.3(4) . . ?
C2 O1 C1 118.1(7) . . ?
C1 O1 Pb1 121.9(6) . . ?
C17 O4 Pb1 116.9(5) . . ?
C17 O4 C19 117.8(7) . . ?
C19 O4 Pb1 124.3(5) . . ?
C20 N3 Cd1 171.9(8) . . ?
C8 N1 Cd1 125.7(6) . . ?
C8 N1 C9 118.3(8) . . ?
C9 N1 Cd1 116.0(6) . . ?
O2 C7 C6 124.6(7) . . ?
O2 C7 C2 118.3(8) . . ?
C2 C7 C6 117.1(7) . . ?
C12 N2 Cd1 124.4(6) . . ?
C12 N2 C11 117.0(7) . . ?
C11 N2 Cd1 118.3(6) . . ?
N3 C20 S2 176.3(8) . . ?
O3 C18 C17 121.1(7) . . ?
O3 C18 C13 122.0(7) . . ?
C17 C18 C13 116.9(7) . . ?
C7 C6 C8 126.3(8) . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 C8 113.9(8) . . ?
O4 C17 C18 112.1(7) . . ?
C16 C17 O4 124.6(8) . . ?
C16 C17 C18 123.3(8) . . ?
N2 C12 C13 129.7(8) . . ?
N1 C8 C6 129.4(8) . . ?
C18 C13 C12 127.0(7) . . ?
C14 C13 C18 118.8(8) . . ?
C14 C13 C12 114.2(8) . . ?
N4 C21 S1 178.3(10) . . ?
O00A C10 C11 111.0(8) . . ?
O00A C10 C9 111.3(8) . . ?
C11 C10 C9 117.6(8) . . ?
C14 C15 C16 119.4(8) . . ?
O1 C2 C7 114.3(7) . . ?
O1 C2 C3 124.8(8) . . ?
C3 C2 C7 120.8(9) . . ?
N2 C11 C10 116.2(8) . . ?
N1 C9 C10 113.1(7) . . ?
C15 C14 C13 122.5(9) . . ?
C17 C16 C15 119.0(9) . . ?
C4 C3 C2 121.1(10) . . ?
C4 C5 C6 122.2(10) . . ?
C5 C4 C3 119.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
