# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_AIZ-Zn
_database_code_depnum_ccdc_archive 'CCDC 2169715'
loop_
_audit_author_name
_audit_author_address
'SUVENDU MAITY'
;Jadavpur University
India
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-11-14 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         'C25 H24 N7 O3 S2 Zn'
_chemical_formula_sum            'C25 H24 N7 O3 S2 Zn'
_chemical_formula_weight         600.00

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   15.916(2)
_cell_length_b                   13.6511(17)
_cell_length_c                   12.5195(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.201(4)
_cell_angle_gamma                90
_cell_volume                     2598.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4764
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.08

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   0.792
_exptl_transmission_factor_max   0.871
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            14845
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2297
_reflns_number_gt                1828
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0695P)²+4.9224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2297
_refine_ls_number_parameters     193
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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
Zn1 Zn 0.250000 0.250000 0.000000 0.0406(2) Uani 1 2 d S . P . .
S1 S -0.05933(8) 0.12501(9) 0.03691(10) 0.0578(4) Uani 1 1 d . . . . .
O1 O 0.27682(17) 0.15235(19) 0.1319(2) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.1243(2) 0.1495(2) 0.0923(2) 0.0377(7) Uani 1 1 d . . . . .
N3 N 0.1249(2) 0.2211(2) 0.0135(3) 0.0373(7) Uani 1 1 d . . . . .
N1 N 0.2289(2) -0.1142(2) 0.3809(3) 0.0438(8) Uani 1 1 d . . . . .
C2 C 0.2121(2) 0.0423(3) 0.2308(3) 0.0367(8) Uani 1 1 d . . . . .
C8 C -0.0369(3) 0.2139(3) -0.0490(3) 0.0457(10) Uani 1 1 d . . . . .
C1 C 0.2055(2) 0.1213(3) 0.1461(3) 0.0355(8) Uani 1 1 d . . . . .
C7 C 0.0484(3) 0.2480(3) -0.0488(3) 0.0419(9) Uani 1 1 d . . . . .
H7 H 0.048520 0.296390 -0.101077 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1507(3) -0.0767(3) 0.3250(4) 0.0514(11) Uani 1 1 d . . . . .
H5 H 0.100892 -0.103891 0.337541 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1393(3) -0.0002(3) 0.2499(3) 0.0483(10) Uani 1 1 d . . . . .
H6 H 0.083099 0.022428 0.212622 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1138(3) 0.2503(3) -0.1195(4) 0.0572(12) Uani 1 1 d . . . . .
H9 H -0.115459 0.298249 -0.172824 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2929(3) 0.0065(3) 0.2902(4) 0.0508(10) Uani 1 1 d . . . . .
H3 H 0.343817 0.033839 0.280944 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2983(3) -0.0704(3) 0.3640(4) 0.0535(11) Uani 1 1 d . . . . .
H4 H 0.353927 -0.092661 0.404200 0.064 Uiso 1 1 calc R U . . .
C11 C -0.1694(3) 0.1396(4) -0.0217(4) 0.0700(14) Uani 1 1 d . . . . .
H11 H -0.211648 0.104260 -0.000180 0.084 Uiso 1 1 calc R U . . .
C10 C -0.1887(3) 0.2087(4) -0.1035(4) 0.0685(14) Uani 1 1 d . . . . .
H10 H -0.245677 0.226114 -0.144126 0.082 Uiso 1 1 calc R U . . .
N4 N 0.500000 0.9175(8) 0.250000 0.115(3) Uani 1 2 d DS TU P . .
O3 O 0.500000 1.0764(7) 0.250000 0.156(3) Uani 1 2 d S TU P . .
C14 C 0.500000 0.8095(11) 0.250000 0.209(7) Uani 1 2 d DS TU P . .
H14A H 0.511792 0.786104 0.325296 0.314 Uiso 0.5 1 calc R U P A -1
H14B H 0.544637 0.786104 0.218949 0.314 Uiso 0.5 1 calc R U P A -1
H14C H 0.443571 0.786103 0.205756 0.314 Uiso 0.5 1 calc R U P A -1
C13 C 0.5662(11) 0.9267(12) 0.3750(14) 0.106(5) Uani 0.5 1 d . U P . .
H13A H 0.603381 0.901615 0.441195 0.127 Uiso 0.5 1 calc R U P . .
C12 C 0.4729(11) 0.9953(13) 0.1890(15) 0.113(5) Uani 0.5 1 d . U P . .
H13B H 0.532(4) 0.956(5) 0.401(5) 0.088(19) Uiso 1 1 d . . . . .
H12 H 0.447(4) 1.029(5) 0.122(6) 0.10(2) Uiso 1 1 d . . . . .


_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 O1 2.066(2) . ?
Zn1 O1 2.066(2) 7 ?
Zn1 N3 2.085(3) . ?
Zn1 N3 2.085(3) 7 ?
Zn1 N1 2.341(3) 6 ?
Zn1 N1 2.341(3) 4 ?
S1 C11 1.699(5) . ?
S1 C8 1.727(4) . ?
O1 C1 1.272(4) . ?
N2 C1 1.326(5) . ?
N2 N3 1.391(4) . ?
N3 C7 1.290(5) . ?
N1 C4 1.327(5) . ?
N1 C5 1.335(5) . ?
C2 C3 1.371(6) . ?
C2 C6 1.378(5) . ?
C2 C1 1.495(5) . ?
C8 C9 1.373(6) . ?
C8 C7 1.434(6) . ?
C7 H7 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.388(7) . ?
C9 H9 0.9300 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C11 C10 1.359(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
N4 C12 1.305(17) . ?
N4 C12 1.305(17) 2_655 ?
N4 C14 1.474(13) . ?
N4 C13 1.612(17) . ?
N4 C13 1.612(17) 2_655 ?
O3 C12 1.341(17) . ?
O3 C12 1.341(17) 2_655 ?
C14 H14A 0.9719 . ?
C14 H14B 0.9718 . ?
C14 H14C 0.9719 . ?
C13 C12 1.27(2) 2_655 ?
C13 H13A 0.9300 . ?
C13 H13B 0.81(6) . ?
C12 C12 1.52(4) 2_655 ?
C12 H12 0.94(6) . ?

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 Zn1 O1 180.00(15) . 7 ?
O1 Zn1 N3 77.87(11) . . ?
O1 Zn1 N3 102.13(11) 7 . ?
O1 Zn1 N3 102.13(11) . 7 ?
O1 Zn1 N3 77.87(11) 7 7 ?
N3 Zn1 N3 180.0 . 7 ?
O1 Zn1 N1 87.42(11) . 6 ?
O1 Zn1 N1 92.58(11) 7 6 ?
N3 Zn1 N1 86.64(12) . 6 ?
N3 Zn1 N1 93.36(12) 7 6 ?
O1 Zn1 N1 92.58(11) . 4 ?
O1 Zn1 N1 87.42(11) 7 4 ?
N3 Zn1 N1 93.36(12) . 4 ?
N3 Zn1 N1 86.64(12) 7 4 ?
N1 Zn1 N1 180.0(2) 6 4 ?
C11 S1 C8 91.5(2) . . ?
C1 O1 Zn1 110.2(2) . . ?
C1 N2 N3 110.7(3) . . ?
C7 N3 N2 115.2(3) . . ?
C7 N3 Zn1 130.6(3) . . ?
N2 N3 Zn1 113.4(2) . . ?
C4 N1 C5 115.8(3) . . ?
C4 N1 Zn1 119.3(3) . 4_545 ?
C5 N1 Zn1 125.0(3) . 4_545 ?
C3 C2 C6 117.3(4) . . ?
C3 C2 C1 119.9(3) . . ?
C6 C2 C1 122.7(3) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 S1 110.2(4) . . ?
C7 C8 S1 126.7(3) . . ?
O1 C1 N2 127.5(3) . . ?
O1 C1 C2 117.5(3) . . ?
N2 C1 C2 115.0(3) . . ?
N3 C7 C8 129.2(4) . . ?
N3 C7 H7 115.4 . . ?
C8 C7 H7 115.4 . . ?
N1 C5 C6 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C2 C6 C5 119.1(4) . . ?
C2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C9 C10 113.6(5) . . ?
C8 C9 H9 123.2 . . ?
C10 C9 H9 123.2 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.8(4) . . ?
N1 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C10 C11 S1 112.4(4) . . ?
C10 C11 H11 123.8 . . ?
S1 C11 H11 123.8 . . ?
C11 C10 C9 112.3(4) . . ?
C11 C10 H10 123.8 . . ?
C9 C10 H10 123.8 . . ?
C12 N4 C12 71.0(17) . 2_655 ?
C12 N4 C14 144.5(8) . . ?
C12 N4 C14 144.5(8) 2_655 . ?
C12 N4 C13 120.8(13) . . ?
C12 N4 C13 50.3(9) 2_655 . ?
C14 N4 C13 94.5(7) . . ?
C12 N4 C13 50.3(9) . 2_655 ?
C12 N4 C13 120.8(13) 2_655 2_655 ?
C14 N4 C13 94.5(7) . 2_655 ?
C13 N4 C13 171.1(14) . 2_655 ?
C12 O3 C12 68.8(17) . 2_655 ?
N4 C14 H14A 110.7 . . ?
N4 C14 H14B 110.7 . . ?
H14A C14 H14B 108.2 . . ?
N4 C14 H14C 110.7 . . ?
H14A C14 H14C 108.2 . . ?
H14B C14 H14C 108.2 . . ?
C12 C13 N4 52.2(10) 2_655 . ?
C12 C13 H13A 153.9 2_655 . ?
N4 C13 H13A 153.9 . . ?
C12 C13 H13B 69(5) 2_655 . ?
N4 C13 H13B 96(5) . . ?
H13A C13 H13B 98.0 . . ?
C13 C12 N4 77.5(13) 2_655 . ?
C13 C12 O3 169.5(17) 2_655 . ?
N4 C12 O3 110.1(15) . . ?
C13 C12 C12 131.5(12) 2_655 2_655 ?
N4 C12 C12 54.5(8) . 2_655 ?
O3 C12 C12 55.6(9) . 2_655 ?
C13 C12 H12 78(4) 2_655 . ?
N4 C12 H12 154(5) . . ?
O3 C12 H12 95(5) . . ?
C12 C12 H12 151(4) 2_655 . ?

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
C1 N2 N3 C7 175.1(3) . . . . ?
C1 N2 N3 Zn1 4.4(4) . . . . ?
C11 S1 C8 C9 -0.7(4) . . . . ?
C11 S1 C8 C7 178.6(4) . . . . ?
Zn1 O1 C1 N2 -4.3(5) . . . . ?
Zn1 O1 C1 C2 174.0(2) . . . . ?
N3 N2 C1 O1 0.0(5) . . . . ?
N3 N2 C1 C2 -178.4(3) . . . . ?
C3 C2 C1 O1 0.5(5) . . . . ?
C6 C2 C1 O1 -177.0(4) . . . . ?
C3 C2 C1 N2 179.0(3) . . . . ?
C6 C2 C1 N2 1.6(5) . . . . ?
N2 N3 C7 C8 -0.7(6) . . . . ?
Zn1 N3 C7 C8 168.1(3) . . . . ?
C9 C8 C7 N3 179.0(4) . . . . ?
S1 C8 C7 N3 -0.2(7) . . . . ?
C4 N1 C5 C6 2.8(7) . . . . ?
Zn1 N1 C5 C6 -175.9(3) 4_545 . . . ?
C3 C2 C6 C5 -1.2(6) . . . . ?
C1 C2 C6 C5 176.3(4) . . . . ?
N1 C5 C6 C2 -0.8(7) . . . . ?
C7 C8 C9 C10 -178.4(4) . . . . ?
S1 C8 C9 C10 0.9(5) . . . . ?
C6 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C4 -176.4(4) . . . . ?
C5 N1 C4 C3 -2.9(7) . . . . ?
Zn1 N1 C4 C3 175.9(3) 4_545 . . . ?
C2 C3 C4 N1 1.0(7) . . . . ?
C8 S1 C11 C10 0.3(4) . . . . ?
S1 C11 C10 C9 0.2(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C12 N4 C13 C12 8(2) . . . 2_655 ?
C14 N4 C13 C12 -175.6(11) . . . 2_655 ?
C12 N4 C12 C13 -172.5(19) 2_655 . . 2_655 ?
C14 N4 C12 C13 7.5(19) . . . 2_655 ?
C13 N4 C12 C13 -179.2(2) . . . 2_655 ?
C12 N4 C12 O3 -0.002(3) 2_655 . . . ?
C14 N4 C12 O3 180.000(8) . . . . ?
C13 N4 C12 O3 -6.8(17) . . . . ?
C13 N4 C12 O3 172.5(19) 2_655 . . . ?
C14 N4 C12 C12 180.002(6) . . . 2_655 ?
C13 N4 C12 C12 -6.8(17) . . . 2_655 ?
C13 N4 C12 C12 172.5(19) 2_655 . . 2_655 ?
C12 O3 C12 C13 135(11) 2_655 . . 2_655 ?
C12 O3 C12 N4 0.002(3) 2_655 . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.074



