# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_crs_bdmc20_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1951836'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N4 S2 Zn'
_chemical_formula_sum            'C36 H26 N4 S2 Zn'
_chemical_formula_weight         644.10
_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'
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'
Zn Zn 0.2839 1.4301 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.760(4)
_cell_length_b                   6.1009(6)
_cell_length_c                   17.523(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.990(4)
_cell_angle_gamma                90
_cell_volume                     3156.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                2257
_reflns_number_total             2774
_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-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.040
_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)+(0.0453P)²+1.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C4(H4), C6(H6), C5(H5), C14(H14), C2(H2), C1(H1), C10(H10),
 C11(H11), C17(H17), C15(H15), C16(H16)
;
_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
Zn01 Zn 0.500000 0.21491(6) 0.750000 0.06379(16) Uani 1 2 d S T P . .
S1 S 0.43429(4) -0.20739(15) 0.49628(5) 0.1073(3) Uani 1 1 d . . . . .
N1 N 0.54411(6) 0.4321(3) 0.74485(12) 0.0584(5) Uani 1 1 d . . . . .
C8 C 0.69022(8) 1.2180(3) 0.80435(15) 0.0562(5) Uani 1 1 d . . . . .
N2 N 0.47172(8) 0.0590(4) 0.64162(16) 0.0847(7) Uani 1 1 d . . . . .
C3 C 0.59674(7) 0.7844(4) 0.74170(14) 0.0558(5) Uani 1 1 d . . . . .
C7 C 0.66190(7) 1.0375(4) 0.80562(14) 0.0586(5) Uani 1 1 d . . . . .
H7 H 0.671383 0.967846 0.858893 0.070 Uiso 1 1 calc R U . . .
C13 C 0.73680(8) 1.2338(4) 0.86852(14) 0.0581(5) Uani 1 1 d . . . . .
C9 C 0.67145(8) 1.3777(4) 0.74143(16) 0.0646(6) Uani 1 1 d . . . . .
H9 H 0.641184 1.366254 0.699037 0.078 Uiso 1 1 calc R U . . .
C4 C 0.59952(8) 0.7083(4) 0.81905(15) 0.0651(6) Uani 1 1 d . . . . .
H4 H 0.619142 0.775438 0.871683 0.078 Uiso 1 1 calc R U . . .
C6 C 0.62424(7) 0.9637(4) 0.73875(15) 0.0618(6) Uani 1 1 d . . . . .
H6 H 0.614539 1.032467 0.685242 0.074 Uiso 1 1 calc R U . . .
C18 C 0.45620(8) -0.0499(4) 0.58017(17) 0.0695(6) Uani 1 1 d . . . . .
C5 C 0.57362(8) 0.5360(4) 0.81792(15) 0.0679(6) Uani 1 1 d . . . . .
H5 H 0.576560 0.487700 0.870753 0.081 Uiso 1 1 calc R U . . .
C14 C 0.75999(8) 1.0724(4) 0.93275(16) 0.0743(7) Uani 1 1 d . . . . .
H14 H 0.744469 0.948547 0.934807 0.089 Uiso 1 1 calc R U . . .
C12 C 0.76195(8) 1.4203(4) 0.86672(16) 0.0659(6) Uani 1 1 d . . . . .
C2 C 0.56546(8) 0.6781(4) 0.66600(15) 0.0684(6) Uani 1 1 d . . . . .
H2 H 0.561277 0.724847 0.612081 0.082 Uiso 1 1 calc R U . . .
C1 C 0.54086(7) 0.5054(4) 0.67038(15) 0.0677(6) Uani 1 1 d . . . . .
H1 H 0.520829 0.435484 0.618751 0.081 Uiso 1 1 calc R U . . .
C10 C 0.69673(9) 1.5564(4) 0.73967(18) 0.0748(7) Uani 1 1 d . . . . .
H10 H 0.683340 1.660751 0.695741 0.090 Uiso 1 1 calc R U . . .
C11 C 0.74061(10) 1.5791(4) 0.80144(18) 0.0747(7) Uani 1 1 d . . . . .
H11 H 0.756819 1.701531 0.800601 0.090 Uiso 1 1 calc R U . . .
C17 C 0.80826(10) 1.4370(5) 0.9299(2) 0.0881(9) Uani 1 1 d . . . . .
H17 H 0.824730 1.558876 0.929609 0.106 Uiso 1 1 calc R U . . .
C15 C 0.80463(10) 1.0952(5) 0.99158(19) 0.0936(9) Uani 1 1 d . . . . .
H15 H 0.819271 0.986875 1.033269 0.112 Uiso 1 1 calc R U . . .
C16 C 0.82887(11) 1.2807(6) 0.9901(2) 0.1000(10) Uani 1 1 d . . . . .
H16 H 0.859332 1.295117 1.031016 0.120 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
Zn01 N1 2.0278(19) 2_656 y
Zn01 N1 2.0278(19) . y
Zn01 N2 1.915(2) . y
Zn01 N2 1.915(2) 2_656 y
S1 C18 1.606(3) . ?
N1 C5 1.340(3) . ?
N1 C1 1.333(3) . ?
C8 C7 1.465(3) . ?
C8 C13 1.426(3) . ?
C8 C9 1.375(3) . ?
N2 C18 1.152(3) . ?
C3 C4 1.392(3) . ?
C3 C6 1.452(3) . ?
C3 C2 1.392(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.322(3) . ?
C13 C14 1.413(3) . ?
C13 C12 1.429(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(3) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.359(3) . ?
C12 C11 1.403(4) . ?
C12 C17 1.415(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.366(3) . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.353(4) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.339(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(5) . ?
C16 H16 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 Zn01 N1 98.38(10) 2_656 . y
N2 Zn01 N1 110.18(9) 2_656 . y
N2 Zn01 N1 110.18(9) . 2_656 y
N2 Zn01 N1 107.73(9) 2_656 2_656 y
N2 Zn01 N1 107.73(9) . . y
N2 Zn01 N2 120.41(14) . 2_656 y
C5 N1 Zn01 119.23(16) . . ?
C1 N1 Zn01 123.31(15) . . ?
C1 N1 C5 116.5(2) . . ?
C13 C8 C7 121.2(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 C13 119.2(2) . . ?
C18 N2 Zn01 174.5(2) . . ?
C4 C3 C6 122.9(2) . . ?
C2 C3 C4 115.7(2) . . ?
C2 C3 C6 121.3(2) . . ?
C8 C7 H7 116.7 . . ?
C6 C7 C8 126.6(2) . . ?
C6 C7 H7 116.7 . . ?
C8 C13 C12 118.5(2) . . ?
C14 C13 C8 123.7(2) . . ?
C14 C13 C12 117.8(2) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C6 H6 117.2 . . ?
C7 C6 C3 125.6(2) . . ?
C7 C6 H6 117.2 . . ?
N2 C18 S1 178.2(3) . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 C17 121.6(3) . . ?
C17 C12 C13 118.9(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?

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
Zn01 N1 C5 C4 -169.3(2) . . . . ?
Zn01 N1 C1 C2 168.41(19) . . . . ?
C8 C7 C6 C3 -180.0(2) . . . . ?
C8 C13 C14 C15 179.1(3) . . . . ?
C8 C13 C12 C11 -1.3(3) . . . . ?
C8 C13 C12 C17 -179.7(2) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C3 C2 C1 N1 1.7(4) . . . . ?
C7 C8 C13 C14 5.2(3) . . . . ?
C7 C8 C13 C12 -176.5(2) . . . . ?
C7 C8 C9 C10 177.7(2) . . . . ?
C13 C8 C7 C6 -157.1(2) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C13 C12 C17 C16 0.9(4) . . . . ?
C9 C8 C7 C6 24.3(4) . . . . ?
C9 C8 C13 C14 -176.2(2) . . . . ?
C9 C8 C13 C12 2.1(3) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C4 C3 C6 C7 18.5(4) . . . . ?
C4 C3 C2 C1 -2.3(3) . . . . ?
C6 C3 C4 C5 -178.4(2) . . . . ?
C6 C3 C2 C1 178.0(2) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
C14 C13 C12 C11 177.1(2) . . . . ?
C14 C13 C12 C17 -1.3(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C17 C16 C15 0.1(5) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C2 C3 C6 C7 -161.9(2) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C17 C12 C11 C10 177.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
