# 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 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_bn70a
_database_code_depnum_ccdc_archive 'CCDC 2161072'
loop_
_audit_author_name
_audit_author_address
'DR. BARNALI NASKAR'
;UNIVERSITY OF CALCUTTA
India
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22.50 H22 Cl3 N4 O Zn2)'
_chemical_formula_sum            'C45 H44 Cl6 N8 O2 Zn4'
_chemical_formula_weight         1203.14

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   25.473(6)
_cell_length_b                   11.826(3)
_cell_length_c                   16.454(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4956.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21504
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      24.76

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432.0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4042
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21504
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         24.76
_reflns_number_total             4194
_reflns_number_gt                2982
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1291P)²+1.0028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4194
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33838(3) 0.76688(6) 0.19017(4) 0.0443(2) Uani 1 1 d . . .
Zn2 Zn 0.34486(3) 0.85552(6) -0.00536(4) 0.0453(3) Uani 1 1 d . . .
Cl3 Cl 0.40225(6) 0.73718(13) 0.08432(9) 0.0559(4) Uani 1 1 d . . .
Cl2 Cl 0.31599(7) 0.74032(13) -0.10379(10) 0.0653(5) Uani 1 1 d . . .
Cl1 Cl 0.35850(7) 0.94074(13) 0.23845(10) 0.0649(5) Uani 1 1 d . . .
O1 O 0.29578(14) 0.8225(3) 0.0890(2) 0.0458(9) Uani 1 1 d . . .
N3 N 0.38298(19) 0.6654(4) 0.2755(3) 0.0513(12) Uani 1 1 d . . .
N4 N 0.41354(19) 0.9219(4) -0.0589(3) 0.0541(13) Uani 1 1 d . . .
N1 N 0.3074(2) 1.0115(4) -0.0106(3) 0.0466(11) Uani 1 1 d . . .
N2 N 0.2716(2) 0.6784(5) 0.2201(3) 0.0654(15) Uani 1 1 d . . .
C6 C 0.2098(2) 0.7838(5) 0.1368(3) 0.0448(13) Uani 1 1 d . . .
C1 C 0.2461(2) 0.8486(5) 0.0902(3) 0.0421(13) Uani 1 1 d . . .
C15 C 0.2602(2) 1.0245(5) 0.0082(3) 0.0494(14) Uani 1 1 d . . .
H15 H 0.2454 1.0943 -0.0041 0.059 Uiso 1 1 calc R . .
C5 C 0.1565(2) 0.8083(6) 0.1328(4) 0.0561(16) Uani 1 1 d . . .
H5 H 0.1333 0.7621 0.1611 0.067 Uiso 1 1 calc R . .
C16 C 0.3360(3) 1.1067(5) -0.0455(4) 0.0574(16) Uani 1 1 d . . .
H16A H 0.3180 1.1765 -0.0317 0.069 Uiso 1 1 calc R . .
H16B H 0.3362 1.0998 -0.1042 0.069 Uiso 1 1 calc R . .
C2 C 0.2263(2) 0.9428(5) 0.0471(4) 0.0500(14) Uani 1 1 d . . .
C3 C 0.1723(3) 0.9648(6) 0.0469(5) 0.0638(18) Uani 1 1 d . . .
H3 H 0.1599 1.0265 0.0177 0.077 Uiso 1 1 calc R . .
C4 C 0.1365(2) 0.8970(6) 0.0893(4) 0.0619(17) Uani 1 1 d . . .
C7 C 0.2258(2) 0.6972(6) 0.1930(4) 0.0579(16) Uani 1 1 d . . .
H7 H 0.1995 0.6494 0.2117 0.070 Uiso 1 1 calc R . .
C10 C 0.3679(3) 0.5654(7) 0.3034(5) 0.088(3) Uani 1 1 d . . .
C18 C 0.4283(2) 1.0306(5) -0.0551(4) 0.0566(16) Uani 1 1 d . . .
C22 C 0.4445(3) 0.8503(6) -0.0981(4) 0.0710(19) Uani 1 1 d . . .
H22 H 0.4341 0.7750 -0.1009 0.085 Uiso 1 1 calc R . .
C14 C 0.4309(3) 0.6982(7) 0.2932(5) 0.073(2) Uani 1 1 d . . .
H14 H 0.4419 0.7678 0.2731 0.087 Uiso 1 1 calc R . .
C17 C 0.3920(3) 1.1121(6) -0.0147(4) 0.0667(19) Uani 1 1 d . . .
H17A H 0.4053 1.1881 -0.0228 0.080 Uiso 1 1 calc R . .
H17B H 0.3920 1.0972 0.0433 0.080 Uiso 1 1 calc R . .
C19 C 0.4749(3) 1.0657(6) -0.0900(4) 0.0691(19) Uani 1 1 d . . .
H19 H 0.4844 1.1415 -0.0872 0.083 Uiso 1 1 calc R . .
C20 C 0.5070(3) 0.9919(8) -0.1282(5) 0.079(2) Uani 1 1 d . . .
H20 H 0.5391 1.0153 -0.1494 0.095 Uiso 1 1 calc R . .
C23 C 0.0787(2) 0.9225(7) 0.0900(6) 0.093(3) Uani 1 1 d . . .
H23A H 0.0608 0.8717 0.0539 0.139 Uiso 1 1 calc R . .
H23B H 0.0730 0.9990 0.0726 0.139 Uiso 1 1 calc R . .
H23C H 0.0653 0.9130 0.1441 0.139 Uiso 1 1 calc R . .
C21 C 0.4909(3) 0.8803(8) -0.1348(4) 0.079(2) Uani 1 1 d . . .
H21 H 0.5108 0.8275 -0.1632 0.094 Uiso 1 1 calc R . .
C11 C 0.4016(3) 0.5016(8) 0.3519(6) 0.116(4) Uani 1 1 d . . .
H11 H 0.3906 0.4323 0.3724 0.139 Uiso 1 1 calc R . .
C12 C 0.4502(3) 0.5401(8) 0.3690(5) 0.090(3) Uani 1 1 d . . .
H12 H 0.4728 0.4984 0.4019 0.109 Uiso 1 1 calc R . .
C13 C 0.4653(3) 0.6384(7) 0.3383(5) 0.083(2) Uani 1 1 d . . .
H13 H 0.4990 0.6657 0.3475 0.099 Uiso 1 1 calc R . .
C8 C 0.2770(4) 0.5889(10) 0.2830(7) 0.133(5) Uani 1 1 d . . .
H8A H 0.2805 0.6259 0.3354 0.160 Uiso 1 1 calc R . .
H8B H 0.2444 0.5464 0.2843 0.160 Uiso 1 1 calc R . .
C9 C 0.3152(4) 0.5171(8) 0.2759(7) 0.039(2) Uani 0.50 1 d P . .
H9A H 0.3179 0.4940 0.2195 0.047 Uiso 0.50 1 calc PR . .
H9B H 0.3072 0.4505 0.3079 0.047 Uiso 0.50 1 calc PR . .


_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
Zn1 N2 2.057(5) . ?
Zn1 O1 2.092(3) . ?
Zn1 N3 2.169(5) . ?
Zn1 Cl1 2.2630(18) . ?
Zn1 Cl3 2.4089(17) . ?
Zn2 O1 2.032(4) . ?
Zn2 N1 2.078(5) . ?
Zn2 N4 2.110(5) . ?
Zn2 Cl2 2.2405(17) . ?
Zn2 Cl3 2.5046(16) . ?
O1 C1 1.304(6) . ?
N3 C14 1.313(8) . ?
N3 C10 1.325(9) . ?
N4 C22 1.324(8) . ?
N4 C18 1.341(8) . ?
N1 C15 1.251(7) . ?
N1 C16 1.458(8) . ?
N2 C7 1.269(8) . ?
N2 C8 1.487(9) . ?
C6 C5 1.389(8) . ?
C6 C1 1.423(8) . ?
C6 C7 1.439(8) . ?
C1 C2 1.413(8) . ?
C15 C2 1.445(9) . ?
C5 C4 1.369(9) . ?
C16 C17 1.517(9) . ?
C2 C3 1.400(8) . ?
C3 C4 1.401(9) . ?
C4 C23 1.503(9) . ?
C10 C11 1.394(10) . ?
C10 C9 1.528(13) . ?
C18 C19 1.384(9) . ?
C18 C17 1.491(9) . ?
C22 C21 1.374(9) . ?
C14 C13 1.349(9) . ?
C19 C20 1.351(10) . ?
C20 C21 1.387(11) . ?
C11 C12 1.349(11) . ?
C12 C13 1.324(10) . ?
C8 C9 1.297(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
N2 Zn1 O1 85.50(17) . . ?
N2 Zn1 N3 89.79(19) . . ?
O1 Zn1 N3 163.82(17) . . ?
N2 Zn1 Cl1 124.44(19) . . ?
O1 Zn1 Cl1 96.38(12) . . ?
N3 Zn1 Cl1 99.04(14) . . ?
N2 Zn1 Cl3 131.10(19) . . ?
O1 Zn1 Cl3 79.70(11) . . ?
N3 Zn1 Cl3 91.93(14) . . ?
Cl1 Zn1 Cl3 103.49(7) . . ?
O1 Zn2 N1 85.43(16) . . ?
O1 Zn2 N4 154.26(18) . . ?
N1 Zn2 N4 91.88(19) . . ?
O1 Zn2 Cl2 103.51(12) . . ?
N1 Zn2 Cl2 111.02(14) . . ?
N4 Zn2 Cl2 101.35(15) . . ?
O1 Zn2 Cl3 78.53(10) . . ?
N1 Zn2 Cl3 142.04(13) . . ?
N4 Zn2 Cl3 88.28(14) . . ?
Cl2 Zn2 Cl3 106.12(6) . . ?
Zn1 Cl3 Zn2 87.15(5) . . ?
C1 O1 Zn2 124.3(3) . . ?
C1 O1 Zn1 124.5(3) . . ?
Zn2 O1 Zn1 110.44(16) . . ?
C14 N3 C10 117.1(6) . . ?
C14 N3 Zn1 117.8(4) . . ?
C10 N3 Zn1 124.5(5) . . ?
C22 N4 C18 118.0(6) . . ?
C22 N4 Zn2 117.3(4) . . ?
C18 N4 Zn2 124.7(4) . . ?
C15 N1 C16 118.8(5) . . ?
C15 N1 Zn2 122.7(4) . . ?
C16 N1 Zn2 118.2(4) . . ?
C7 N2 C8 117.0(6) . . ?
C7 N2 Zn1 125.9(4) . . ?
C8 N2 Zn1 117.0(4) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 117.1(6) . . ?
C1 C6 C7 123.0(5) . . ?
O1 C1 C2 121.6(5) . . ?
O1 C1 C6 120.7(5) . . ?
C2 C1 C6 117.6(5) . . ?
N1 C15 C2 126.9(6) . . ?
C4 C5 C6 123.2(6) . . ?
N1 C16 C17 111.7(5) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 C15 117.5(6) . . ?
C1 C2 C15 122.5(5) . . ?
C4 C3 C2 122.2(6) . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C23 120.9(7) . . ?
C3 C4 C23 121.9(6) . . ?
N2 C7 C6 127.7(6) . . ?
N3 C10 C11 120.2(7) . . ?
N3 C10 C9 119.0(6) . . ?
C11 C10 C9 120.6(7) . . ?
N4 C18 C19 120.5(6) . . ?
N4 C18 C17 117.8(6) . . ?
C19 C18 C17 121.6(6) . . ?
N4 C22 C21 124.2(7) . . ?
N3 C14 C13 124.8(7) . . ?
C18 C17 C16 114.1(6) . . ?
C20 C19 C18 121.3(7) . . ?
C19 C20 C21 118.2(7) . . ?
C22 C21 C20 117.7(7) . . ?
C12 C11 C10 120.2(8) . . ?
C13 C12 C11 118.8(7) . . ?
C12 C13 C14 118.8(7) . . ?
C9 C8 N2 118.1(9) . . ?
C8 C9 C10 112.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099
