# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2405586'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 N2 O4 Zn'
_chemical_formula_weight         449.85

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7255(13)
_cell_length_b                   14.4835(16)
_cell_length_c                   13.8775(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.984(3)
_cell_angle_gamma                90
_cell_volume                     2321.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.049
_cell_measurement_theta_max      27.426

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   SADABS
_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 D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42382
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5290
_reflns_number_gt                3937
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0750P)²+0.3267P] 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         5290
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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_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 0.71899(2) 0.71224(2) 0.38979(2) 0.04975(13) Uani 1 1 d . . . . .
O3 O 0.76023(16) 0.83385(12) 0.35110(13) 0.0554(4) Uani 1 1 d . . . . .
O1 O 0.61047(16) 0.64554(14) 0.29688(14) 0.0618(5) Uani 1 1 d . . . . .
N2 N 0.66027(19) 0.75071(17) 0.51131(16) 0.0544(5) Uani 1 1 d . . . . .
O4 O 0.7834(2) 0.6406(2) 0.66463(17) 0.0982(8) Uani 1 1 d . . . . .
H4W H 0.767325 0.668056 0.712219 0.147 Uiso 1 1 calc R U . . .
N1 N 0.85065(18) 0.62275(14) 0.39530(15) 0.0501(5) Uani 1 1 d . . . . .
O2 O 0.9792(2) 0.62571(19) 0.60087(18) 0.0911(8) Uani 1 1 d . . . . .
H2W H 0.988451 0.650908 0.654573 0.137 Uiso 1 1 calc R U . . .
C19 C 0.6001(3) 0.6866(2) 0.5690(2) 0.0670(8) Uani 1 1 d . . . . .
C22 C 0.6811(4) 0.6091(2) 0.6059(3) 0.0864(11) Uani 1 1 d . . . . .
H22A H 0.642132 0.566701 0.643451 0.104 Uiso 1 1 calc R U . . .
H22B H 0.700642 0.575546 0.550475 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4874(4) 0.6526(5) 0.5091(3) 0.138(2) Uani 1 1 d . . . . .
H20A H 0.503292 0.626043 0.448667 0.165 Uiso 1 1 calc R U . . .
H20B H 0.456155 0.604158 0.545129 0.165 Uiso 1 1 calc R U . . .
C21 C 0.3986(5) 0.7266(7) 0.4851(6) 0.234(6) Uani 1 1 d . . . . .
H21A H 0.329581 0.700885 0.447276 0.351 Uiso 1 1 calc R U . . .
H21B H 0.380899 0.752321 0.544548 0.351 Uiso 1 1 calc R U . . .
H21C H 0.428066 0.774220 0.448025 0.351 Uiso 1 1 calc R U . . .
C18 C 0.6803(3) 0.8319(2) 0.5445(2) 0.0635(7) Uani 1 1 d . . . . .
C17 C 0.7405(3) 0.9066(2) 0.5040(2) 0.0655(7) Uani 1 1 d . . . . .
C12 C 0.7786(3) 0.90389(19) 0.41191(19) 0.0574(6) Uani 1 1 d . . . . .
C13 C 0.8348(4) 0.9806(3) 0.3847(3) 0.0980(13) Uani 1 1 d . . . . .
H13 H 0.858275 0.981241 0.324006 0.118 Uiso 1 1 calc R U . . .
C14 C 0.8570(6) 1.0562(3) 0.4448(4) 0.155(3) Uani 1 1 d . . . . .
H14 H 0.898521 1.105728 0.425909 0.186 Uiso 1 1 calc R U . . .
C15 C 0.8178(6) 1.0593(3) 0.5338(4) 0.148(2) Uani 1 1 d . . . . .
H15 H 0.830569 1.111203 0.573772 0.178 Uiso 1 1 calc R U . . .
C16 C 0.7613(4) 0.9860(3) 0.5607(3) 0.1064(14) Uani 1 1 d . . . . .
H16 H 0.734684 0.988205 0.620041 0.128 Uiso 1 1 calc R U . . .
C8 C 0.9737(2) 0.6467(2) 0.4286(2) 0.0612(7) Uani 1 1 d . . . . .
C11 C 0.9903(3) 0.6912(2) 0.5289(3) 0.0733(9) Uani 1 1 d . . . . .
H11A H 1.066515 0.719240 0.543168 0.088 Uiso 1 1 calc R U . . .
H11B H 0.933112 0.739493 0.529306 0.088 Uiso 1 1 calc R U . . .
C9 C 1.0156(3) 0.7091(2) 0.3543(3) 0.0836(10) Uani 1 1 d . . . . .
H9A H 0.966546 0.763442 0.344974 0.100 Uiso 1 1 calc R U . . .
H9B H 1.093576 0.729460 0.380687 0.100 Uiso 1 1 calc R U . . .
C7 C 0.8282(2) 0.53988(19) 0.36500(19) 0.0533(6) Uani 1 1 d . . . . .
C6 C 0.7175(2) 0.50290(18) 0.31941(18) 0.0541(6) Uani 1 1 d . . . . .
C1 C 0.6175(2) 0.5566(2) 0.28514(17) 0.0543(6) Uani 1 1 d . . . . .
C2 C 0.5212(3) 0.5088(3) 0.2312(2) 0.0725(8) Uani 1 1 d . . . . .
H2 H 0.454778 0.541653 0.205251 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5242(3) 0.4153(3) 0.2166(3) 0.0851(11) Uani 1 1 d . . . . .
H3 H 0.458935 0.386115 0.182230 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6209(4) 0.3634(3) 0.2512(3) 0.0852(10) Uani 1 1 d . . . . .
H4 H 0.621503 0.300040 0.240630 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7153(3) 0.4072(2) 0.3012(2) 0.0707(8) Uani 1 1 d . . . . .
H5 H 0.781181 0.372607 0.324351 0.085 Uiso 1 1 calc R U . . .
C10 C 1.0161(5) 0.6669(4) 0.2605(4) 0.141(2) Uani 1 1 d . . . . .
H10A H 1.043539 0.710510 0.217720 0.212 Uiso 1 1 calc R U . . .
H10B H 1.066110 0.613935 0.268453 0.212 Uiso 1 1 calc R U . . .
H10C H 0.938896 0.647966 0.232688 0.212 Uiso 1 1 calc R U . . .
H7 H 0.890(2) 0.4999(17) 0.3683(18) 0.044(6) Uiso 1 1 d . . . . .
H19 H 0.649(2) 0.851(2) 0.605(2) 0.060(8) Uiso 1 1 d . . . . .
H8A H 1.030(2) 0.585(2) 0.430(2) 0.063(8) Uiso 1 1 d . . . . .
H19A H 0.587(3) 0.722(2) 0.628(3) 0.072(10) 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 1.9094(19) . ?
Zn1 O3 1.9273(18) . ?
Zn1 N1 2.007(2) . ?
Zn1 N2 2.008(2) . ?
O3 C12 1.313(3) . ?
O1 C1 1.303(3) . ?
N2 C18 1.271(4) . ?
N2 C19 1.482(4) . ?
O4 C22 1.404(5) . ?
O4 H4W 0.8200 . ?
N1 C7 1.284(3) . ?
N1 C8 1.478(3) . ?
O2 C11 1.400(4) . ?
O2 H2W 0.8200 . ?
C19 C22 1.501(5) . ?
C19 C20 1.516(5) . ?
C19 H19A 1.01(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C20 C21 1.491(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 C17 1.455(4) . ?
C18 H19 1.01(3) . ?
C17 C16 1.390(4) . ?
C17 C12 1.426(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.339(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C8 C11 1.515(4) . ?
C8 C9 1.516(5) . ?
C8 H8A 1.11(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C10 1.439(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 C6 1.446(4) . ?
C7 H7 0.92(2) . ?
C6 C5 1.408(4) . ?
C6 C1 1.418(4) . ?
C1 C2 1.423(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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 O3 116.38(8) . . ?
O1 Zn1 N1 96.72(8) . . ?
O3 Zn1 N1 111.86(8) . . ?
O1 Zn1 N2 114.97(9) . . ?
O3 Zn1 N2 96.87(9) . . ?
N1 Zn1 N2 121.38(9) . . ?
C12 O3 Zn1 123.23(16) . . ?
C1 O1 Zn1 122.36(16) . . ?
C18 N2 C19 117.3(2) . . ?
C18 N2 Zn1 119.51(19) . . ?
C19 N2 Zn1 123.0(2) . . ?
C22 O4 H4W 109.5 . . ?
C7 N1 C8 117.1(2) . . ?
C7 N1 Zn1 118.61(18) . . ?
C8 N1 Zn1 124.28(17) . . ?
C11 O2 H2W 109.5 . . ?
N2 C19 C22 108.7(3) . . ?
N2 C19 C20 111.0(3) . . ?
C22 C19 C20 112.5(4) . . ?
N2 C19 H19A 106.3(19) . . ?
C22 C19 H19A 106.5(19) . . ?
C20 C19 H19A 111.6(19) . . ?
O4 C22 C19 112.4(3) . . ?
O4 C22 H22A 109.1 . . ?
C19 C22 H22A 109.1 . . ?
O4 C22 H22B 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C21 C20 C19 113.5(6) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C18 C17 128.3(3) . . ?
N2 C18 H19 118.7(17) . . ?
C17 C18 H19 113.0(17) . . ?
C16 C17 C12 118.6(3) . . ?
C16 C17 C18 116.4(3) . . ?
C12 C17 C18 125.0(3) . . ?
O3 C12 C13 118.7(3) . . ?
O3 C12 C17 123.7(2) . . ?
C13 C12 C17 117.6(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 123.0(4) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
N1 C8 C11 110.5(2) . . ?
N1 C8 C9 110.0(3) . . ?
C11 C8 C9 111.4(3) . . ?
N1 C8 H8A 111.3(15) . . ?
C11 C8 H8A 110.0(15) . . ?
C9 C8 H8A 103.5(15) . . ?
O2 C11 C8 110.7(3) . . ?
O2 C11 H11A 109.5 . . ?
C8 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C9 C8 114.5(4) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N1 C7 C6 127.4(3) . . ?
N1 C7 H7 117.1(15) . . ?
C6 C7 H7 115.4(15) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 115.5(3) . . ?
C1 C6 C7 124.8(2) . . ?
O1 C1 C6 124.5(2) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 116.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C18 N2 C19 C22 -115.0(3) . . . . ?
Zn1 N2 C19 C22 61.0(3) . . . . ?
C18 N2 C19 C20 120.8(4) . . . . ?
Zn1 N2 C19 C20 -63.2(4) . . . . ?
N2 C19 C22 O4 59.1(3) . . . . ?
C20 C19 C22 O4 -177.6(3) . . . . ?
N2 C19 C20 C21 -67.1(5) . . . . ?
C22 C19 C20 C21 170.9(4) . . . . ?
C19 N2 C18 C17 178.0(3) . . . . ?
Zn1 N2 C18 C17 1.9(4) . . . . ?
N2 C18 C17 C16 -173.4(4) . . . . ?
N2 C18 C17 C12 6.6(5) . . . . ?
Zn1 O3 C12 C13 164.1(3) . . . . ?
Zn1 O3 C12 C17 -18.0(4) . . . . ?
C16 C17 C12 O3 -177.7(3) . . . . ?
C18 C17 C12 O3 2.3(5) . . . . ?
C16 C17 C12 C13 0.3(5) . . . . ?
C18 C17 C12 C13 -179.7(3) . . . . ?
O3 C12 C13 C14 -179.9(5) . . . . ?
C17 C12 C13 C14 2.0(7) . . . . ?
C12 C13 C14 C15 -3.3(10) . . . . ?
C13 C14 C15 C16 2.0(11) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C12 C17 C16 C15 -1.5(8) . . . . ?
C18 C17 C16 C15 178.5(5) . . . . ?
C7 N1 C8 C11 -129.1(3) . . . . ?
Zn1 N1 C8 C11 53.4(3) . . . . ?
C7 N1 C8 C9 107.5(3) . . . . ?
Zn1 N1 C8 C9 -70.0(3) . . . . ?
N1 C8 C11 O2 72.3(3) . . . . ?
C9 C8 C11 O2 -165.1(3) . . . . ?
N1 C8 C9 C10 -64.6(4) . . . . ?
C11 C8 C9 C10 172.5(4) . . . . ?
C8 N1 C7 C6 -172.8(3) . . . . ?
Zn1 N1 C7 C6 4.9(4) . . . . ?
N1 C7 C6 C5 -174.5(3) . . . . ?
N1 C7 C6 C1 11.4(4) . . . . ?
Zn1 O1 C1 C6 -16.3(3) . . . . ?
Zn1 O1 C1 C2 166.30(19) . . . . ?
C5 C6 C1 O1 -179.2(3) . . . . ?
C7 C6 C1 O1 -5.3(4) . . . . ?
C5 C6 C1 C2 -1.7(4) . . . . ?
C7 C6 C1 C2 172.1(2) . . . . ?
O1 C1 C2 C3 179.9(3) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C7 C6 C5 C4 -174.1(3) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.242

# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM:  D-H Bond Without Acceptor  O2       --H2W 
RESPONSE: no acceptor is found
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2405590'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl4 N4 O9 Zn2 '
_chemical_formula_weight         997.37

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   21.993(2)
_cell_length_b                   10.4162(10)
_cell_length_c                   18.6268(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4267.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.852
_cell_measurement_theta_max      25.073

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.433
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   SADABS
_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 D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26926
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_full        25.073
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3802
_reflns_number_gt                2632
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0354P)²+10.7800P] 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         3802
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_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 0.57405(2) 0.50211(5) 0.49377(3) 0.04221(17) Uani 1 1 d . . . . .
Cl1 Cl 0.51993(7) -0.12457(13) 0.65539(9) 0.0798(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73276(9) 1.10494(13) 0.53474(10) 0.0997(6) Uani 1 1 d . . . . .
O1 O 0.50081(13) 0.3998(3) 0.54052(17) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.63633(14) 0.6085(3) 0.43996(16) 0.0516(8) Uani 1 1 d . . . . .
N1 N 0.59755(16) 0.3290(3) 0.44808(19) 0.0459(9) Uani 1 1 d . . . . .
N2 N 0.60643(17) 0.5668(3) 0.59010(19) 0.0479(9) Uani 1 1 d . . . . .
O5 O 0.750000 0.750000 0.2328(4) 0.158(4) Uani 1 2 d S T P . .
C7 C 0.5838(2) 0.2188(4) 0.4726(2) 0.0481(11) Uani 1 1 d . . . . .
H7 H 0.600308 0.148626 0.448624 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6564(2) 0.7202(4) 0.4639(3) 0.0465(10) Uani 1 1 d . . . . .
C6 C 0.5450(2) 0.1903(4) 0.5338(2) 0.0447(10) Uani 1 1 d . . . . .
C1 C 0.5054(2) 0.2799(4) 0.5659(2) 0.0470(11) Uani 1 1 d . . . . .
C16 C 0.6600(2) 0.7503(4) 0.5376(2) 0.0481(11) Uani 1 1 d . . . . .
O2 O 0.6801(3) 0.5622(5) 0.3009(3) 0.1109(19) Uani 1 1 d . . . . .
C5 C 0.5479(2) 0.0643(4) 0.5613(3) 0.0525(12) Uani 1 1 d . . . . .
H5 H 0.572313 0.003403 0.538948 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6377(2) 0.6701(4) 0.5954(2) 0.0531(12) Uani 1 1 d . . . . .
H17 H 0.647105 0.696727 0.641714 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6380(2) 0.3337(5) 0.3849(3) 0.0566(12) Uani 1 1 d . . . . .
H8A H 0.650188 0.247222 0.371929 0.068 Uiso 1 1 calc R U . . .
H8B H 0.674304 0.382170 0.396514 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6054(2) 0.3966(5) 0.3214(2) 0.0575(13) Uani 1 1 d . . . . .
H9A H 0.582030 0.331904 0.296040 0.069 Uiso 1 1 calc R U . . .
H9B H 0.577179 0.460517 0.339370 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5151(2) 0.0315(4) 0.6205(3) 0.0538(12) Uani 1 1 d . . . . .
C14 C 0.7036(2) 0.9567(4) 0.5087(3) 0.0591(14) Uani 1 1 d . . . . .
C15 C 0.6851(2) 0.8694(4) 0.5589(3) 0.0587(13) Uani 1 1 d . . . . .
H15 H 0.689037 0.888446 0.607497 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5876(2) 0.5072(5) 0.6580(3) 0.0635(14) Uani 1 1 d . . . . .
H18A H 0.544844 0.485132 0.655503 0.076 Uiso 1 1 calc R U . . .
H18B H 0.592947 0.568275 0.696859 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4774(2) 0.1189(5) 0.6529(3) 0.0606(13) Uani 1 1 d . . . . .
H3 H 0.454919 0.095299 0.693067 0.073 Uiso 1 1 calc R U . . .
C2 C 0.4727(2) 0.2412(5) 0.6260(3) 0.0608(13) Uani 1 1 d . . . . .
H2 H 0.446946 0.299540 0.648537 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6988(2) 0.9311(5) 0.4368(3) 0.0606(13) Uani 1 1 d . . . . .
H13 H 0.710820 0.992168 0.403245 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6760(2) 0.8143(5) 0.4143(3) 0.0595(13) Uani 1 1 d . . . . .
H12 H 0.673369 0.797211 0.365429 0.071 Uiso 1 1 calc R U . . .
O4 O 0.6832(3) 0.4733(6) 0.7690(2) 0.133(2) Uani 1 1 d . . . . .
H4 H 0.717518 0.488534 0.783935 0.199 Uiso 1 1 calc R U . . .
C10 C 0.6487(3) 0.4598(5) 0.2695(3) 0.0683(15) Uani 1 1 d . . . . .
H10A H 0.677803 0.396571 0.252587 0.082 Uiso 1 1 calc R U . . .
H10B H 0.626151 0.490891 0.228322 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6242(3) 0.3878(5) 0.6738(3) 0.0773(17) Uani 1 1 d . . . . .
H19A H 0.602616 0.336679 0.709089 0.093 Uiso 1 1 calc R U . . .
H19B H 0.627377 0.337209 0.630242 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6870(3) 0.4149(6) 0.7014(3) 0.0835(18) Uani 1 1 d . . . . .
H20A H 0.709774 0.335433 0.705012 0.100 Uiso 1 1 calc R U . . .
H20B H 0.708177 0.471205 0.668239 0.100 Uiso 1 1 calc R U . . .
H2A H 0.662(3) 0.578(7) 0.342(4) 0.12(3) 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 O3 2.027(3) . ?
Zn1 O1 2.040(3) 5_666 ?
Zn1 N2 2.045(4) . ?
Zn1 N1 2.060(4) . ?
Zn1 O1 2.118(3) . ?
Cl1 C4 1.754(4) . ?
Cl2 C14 1.741(5) . ?
O1 C1 1.340(5) . ?
O3 C11 1.322(5) . ?
N1 C7 1.272(5) . ?
N1 C8 1.476(5) . ?
N2 C17 1.280(6) . ?
N2 C18 1.469(5) . ?
C7 C6 1.454(6) . ?
C7 H7 0.9300 . ?
C11 C16 1.410(6) . ?
C11 C12 1.413(6) . ?
C6 C1 1.410(6) . ?
C6 C5 1.410(6) . ?
C1 C2 1.392(6) . ?
C16 C15 1.415(6) . ?
C16 C17 1.448(6) . ?
O2 C10 1.399(7) . ?
O2 H2A 0.87(7) . ?
C5 C4 1.361(7) . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.530(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C3 1.372(7) . ?
C14 C15 1.366(7) . ?
C14 C13 1.370(7) . ?
C15 H15 0.9300 . ?
C18 C19 1.510(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C3 C2 1.372(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C13 C12 1.381(7) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
O4 C20 1.402(7) . ?
O4 H4 0.8200 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C19 C20 1.500(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
O3 Zn1 O1 96.71(12) . 5_666 ?
O3 Zn1 N2 91.05(13) . . ?
O1 Zn1 N2 113.00(14) 5_666 . ?
O3 Zn1 N1 96.00(13) . . ?
O1 Zn1 N1 120.76(14) 5_666 . ?
N2 Zn1 N1 124.31(15) . . ?
O3 Zn1 O1 172.74(13) . . ?
O1 Zn1 O1 76.52(12) 5_666 . ?
N2 Zn1 O1 94.01(14) . . ?
N1 Zn1 O1 85.44(13) . . ?
C1 O1 Zn1 129.7(3) . 5_666 ?
C1 O1 Zn1 123.8(3) . . ?
Zn1 O1 Zn1 103.49(12) 5_666 . ?
C11 O3 Zn1 122.7(3) . . ?
C7 N1 C8 117.3(4) . . ?
C7 N1 Zn1 125.6(3) . . ?
C8 N1 Zn1 116.9(3) . . ?
C17 N2 C18 116.1(4) . . ?
C17 N2 Zn1 122.1(3) . . ?
C18 N2 Zn1 121.2(3) . . ?
N1 C7 C6 127.2(4) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
O3 C11 C16 122.8(4) . . ?
O3 C11 C12 119.5(4) . . ?
C16 C11 C12 117.7(4) . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 124.0(4) . . ?
C5 C6 C7 116.7(4) . . ?
O1 C1 C2 121.0(4) . . ?
O1 C1 C6 121.0(4) . . ?
C2 C1 C6 118.0(4) . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 C17 125.2(4) . . ?
C15 C16 C17 115.4(4) . . ?
C10 O2 H2A 107(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N2 C17 C16 127.6(4) . . ?
N2 C17 H17 116.2 . . ?
C16 C17 H17 116.2 . . ?
N1 C8 C9 110.4(4) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 112.7(4) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 Cl1 120.1(4) . . ?
C3 C4 Cl1 119.3(4) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 Cl2 120.6(4) . . ?
C13 C14 Cl2 118.2(4) . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C18 C19 111.5(4) . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C20 O4 H4 109.5 . . ?
O2 C10 C9 112.1(4) . . ?
O2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C20 C19 C18 113.7(5) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O4 C20 C19 109.5(6) . . ?
O4 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
O4 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.071

# start Validation Reply Form
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check 
RESPONSE: no acceptor found
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2405589'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Cl4 N4 O8 Zn2 '
_chemical_formula_weight         925.27

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'

_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                   27.2641(8)
_cell_length_b                   9.4294(3)
_cell_length_c                   17.5738(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.9720(10)
_cell_angle_gamma                90
_cell_volume                     3746.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.340
_cell_measurement_theta_max      27.282

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   SADABS
_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 D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34453
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         27.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4213
_reflns_number_gt                3511
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0367P)²+4.5162P] 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         4213
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_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 0.500000 0.70903(4) 0.750000 0.03535(11) Uani 1 2 d S T P . .
Zn2 Zn 0.500000 0.35983(4) 0.750000 0.05633(15) Uani 1 2 d S T P . .
Cl1 Cl 0.77430(3) 1.03903(8) 1.12474(4) 0.05803(19) Uani 1 1 d . . . . .
Cl04 Cl 0.23550(4) 0.46872(12) 0.30019(5) 0.0880(3) Uani 1 1 d . . . . .
O1 O 0.53235(6) 0.84614(17) 0.85552(9) 0.0358(3) Uani 1 1 d . . . . .
O3 O 0.46407(7) 0.50666(16) 0.65499(11) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.52891(9) 0.8031(2) 0.56834(12) 0.0558(5) Uani 1 1 d . . . . .
N1 N 0.58101(8) 0.70650(19) 0.76399(11) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.42657(8) 0.2471(2) 0.69987(11) 0.0367(4) Uani 1 1 d . . . . .
C18 C 0.43238(16) 0.1804(4) 0.83871(19) 0.0621(8) Uani 1 1 d . . . . .
C17 C 0.42531(14) 0.1286(3) 0.75262(16) 0.0457(6) Uani 1 1 d . . . . .
C13 C 0.30449(11) 0.4746(3) 0.40436(15) 0.0483(6) Uani 1 1 d . . . . .
C9 C 0.58454(12) 0.7424(3) 0.62816(17) 0.0497(6) Uani 1 1 d . . . . .
C4 C 0.70288(10) 0.9783(3) 1.04385(15) 0.0400(5) Uani 1 1 d . . . . .
C8 C 0.58753(12) 0.6360(3) 0.69499(17) 0.0435(5) Uani 1 1 d . . . . .
C14 C 0.31751(10) 0.3786(3) 0.47122(15) 0.0453(6) Uani 1 1 d . . . . .
H14 H 0.289736 0.309925 0.460040 0.054 Uiso 1 1 calc R U . . .
C12 C 0.34561(12) 0.5749(3) 0.41865(16) 0.0480(6) Uani 1 1 d . . . . .
H12 H 0.336997 0.638457 0.372273 0.058 Uiso 1 1 calc R U . . .
C3 C 0.65719(11) 1.0177(3) 1.05248(15) 0.0403(5) Uani 1 1 d . . . . .
H3 H 0.664913 1.073352 1.101724 0.048 Uiso 1 1 calc R U . . .
C11 C 0.39949(11) 0.5807(3) 0.50178(16) 0.0441(5) Uani 1 1 d . . . . .
H11 H 0.427212 0.647445 0.510132 0.053 Uiso 1 1 calc R U . . .
C15 C 0.37222(9) 0.3815(2) 0.55688(13) 0.0352(5) Uani 1 1 d . . . . .
C16 C 0.38026(10) 0.2722(3) 0.62027(14) 0.0390(5) Uani 1 1 d . . . . .
H16 H 0.348028 0.213115 0.600996 0.047 Uiso 1 1 calc R U . . .
O4 O 0.48434(13) 0.2577(3) 0.88772(15) 0.0908(9) Uani 1 1 d . . . . .
C2 C 0.60056(10) 0.9742(2) 0.98796(15) 0.0375(5) Uani 1 1 d . . . . .
H2 H 0.570118 1.002852 0.993655 0.045 Uiso 1 1 calc R U . . .
C7 C 0.62799(10) 0.7640(2) 0.83159(14) 0.0359(5) Uani 1 1 d . . . . .
H7 H 0.662337 0.749668 0.833278 0.043 Uiso 1 1 calc R U . . .
C10 C 0.41384(10) 0.4884(2) 0.57458(14) 0.0349(5) Uani 1 1 d . . . . .
C5 C 0.69202(10) 0.8963(3) 0.97179(14) 0.0387(5) Uani 1 1 d . . . . .
H5 H 0.723044 0.872013 0.966474 0.046 Uiso 1 1 calc R U . . .
C6 C 0.63451(9) 0.8482(2) 0.90560(13) 0.0335(4) Uani 1 1 d . . . . .
C1 C 0.58700(9) 0.8871(2) 0.91310(13) 0.0315(4) Uani 1 1 d . . . . .
H17A H 0.4551(14) 0.061(3) 0.764(2) 0.065(9) Uiso 1 1 d . . . . .
H18A H 0.4341(11) 0.099(3) 0.8766(18) 0.045(7) Uiso 1 1 d . . . . .
H18B H 0.4099(14) 0.258(3) 0.840(2) 0.064(9) Uiso 1 1 d . . . . .
H17B H 0.3891(14) 0.083(3) 0.719(2) 0.065(9) Uiso 1 1 d . . . . .
H4 H 0.4977(19) 0.252(5) 0.955(3) 0.132(16) Uiso 1 1 d . . . . .
H8A H 0.5561(13) 0.566(3) 0.6607(19) 0.053(8) Uiso 1 1 d . . . . .
H9A H 0.6139(14) 0.828(3) 0.666(2) 0.071(9) Uiso 1 1 d . . . . .
H8B H 0.6228(14) 0.586(3) 0.723(2) 0.065(9) Uiso 1 1 d . . . . .
H9B H 0.5957(13) 0.692(3) 0.587(2) 0.068(9) Uiso 1 1 d . . . . .
H3A H 0.5128(14) 0.822(3) 0.592(2) 0.062(10) 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 2.0150(14) 2_656 ?
Zn1 O1 2.0150(15) . ?
Zn1 N1 2.0813(18) . ?
Zn1 N1 2.0813(18) 2_656 ?
Zn1 O3 2.3581(16) 2_656 ?
Zn1 O3 2.3581(16) . ?
Zn2 O3 1.9587(16) 2_656 ?
Zn2 O3 1.9587(16) . ?
Zn2 N2 1.9856(19) . ?
Zn2 N2 1.9857(19) 2_656 ?
Cl1 C4 1.746(2) . ?
Cl04 C13 1.745(2) . ?
O1 C1 1.307(2) . ?
O3 C10 1.319(3) . ?
O2 C9 1.397(3) . ?
O2 H3A 0.77(3) . ?
N1 C7 1.283(3) . ?
N1 C8 1.478(3) . ?
N2 C16 1.278(3) . ?
N2 C17 1.464(3) . ?
C18 O4 1.384(4) . ?
C18 C17 1.496(4) . ?
C18 H18A 1.00(3) . ?
C18 H18B 0.97(3) . ?
C17 H17A 0.96(3) . ?
C17 H17B 0.93(3) . ?
C13 C14 1.364(3) . ?
C13 C12 1.378(4) . ?
C9 C8 1.512(4) . ?
C9 H9A 1.07(3) . ?
C9 H9B 1.04(3) . ?
C4 C5 1.368(3) . ?
C4 C3 1.387(3) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.93(3) . ?
C14 C15 1.408(3) . ?
C14 H14 0.9300 . ?
C12 C11 1.377(3) . ?
C12 H12 0.9300 . ?
C3 C2 1.372(3) . ?
C3 H3 0.9300 . ?
C11 C10 1.410(3) . ?
C11 H11 0.9300 . ?
C15 C10 1.416(3) . ?
C15 C16 1.442(3) . ?
C16 H16 0.9300 . ?
O4 H4 1.02(5) . ?
C2 C1 1.413(3) . ?
C2 H2 0.9300 . ?
C7 C6 1.448(3) . ?
C7 H7 0.9300 . ?
C5 C6 1.407(3) . ?
C5 H5 0.9300 . ?
C6 C1 1.421(3) . ?

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 100.17(9) 2_656 . ?
O1 Zn1 N1 90.34(6) 2_656 . ?
O1 Zn1 N1 90.50(6) . . ?
O1 Zn1 N1 90.50(6) 2_656 2_656 ?
O1 Zn1 N1 90.34(6) . 2_656 ?
N1 Zn1 N1 178.68(10) . 2_656 ?
O1 Zn1 O3 164.98(6) 2_656 2_656 ?
O1 Zn1 O3 94.16(6) . 2_656 ?
N1 Zn1 O3 85.04(6) . 2_656 ?
N1 Zn1 O3 93.89(7) 2_656 2_656 ?
O1 Zn1 O3 94.16(6) 2_656 . ?
O1 Zn1 O3 164.98(6) . . ?
N1 Zn1 O3 93.89(7) . . ?
N1 Zn1 O3 85.04(7) 2_656 . ?
O3 Zn1 O3 71.96(8) 2_656 . ?
O3 Zn2 O3 90.04(9) 2_656 . ?
O3 Zn2 N2 131.04(7) 2_656 . ?
O3 Zn2 N2 95.75(7) . . ?
O3 Zn2 N2 95.75(7) 2_656 2_656 ?
O3 Zn2 N2 131.03(7) . 2_656 ?
N2 Zn2 N2 115.28(11) . 2_656 ?
C1 O1 Zn1 128.73(13) . . ?
C10 O3 Zn2 123.13(14) . . ?
C10 O3 Zn1 129.48(13) . . ?
Zn2 O3 Zn1 99.00(7) . . ?
C9 O2 H3A 113(2) . . ?
C7 N1 C8 115.7(2) . . ?
C7 N1 Zn1 123.31(14) . . ?
C8 N1 Zn1 120.96(15) . . ?
C16 N2 C17 118.4(2) . . ?
C16 N2 Zn2 121.40(16) . . ?
C17 N2 Zn2 120.13(16) . . ?
O4 C18 C17 108.0(3) . . ?
O4 C18 H18A 109.9(15) . . ?
C17 C18 H18A 110.6(15) . . ?
O4 C18 H18B 91.5(19) . . ?
C17 C18 H18B 123.4(19) . . ?
H18A C18 H18B 111(2) . . ?
N2 C17 C18 110.8(2) . . ?
N2 C17 H17A 109.0(19) . . ?
C18 C17 H17A 112.9(19) . . ?
N2 C17 H17B 110.3(19) . . ?
C18 C17 H17B 107(2) . . ?
H17A C17 H17B 107(3) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 Cl04 119.5(2) . . ?
C12 C13 Cl04 120.20(19) . . ?
O2 C9 C8 114.9(2) . . ?
O2 C9 H9A 106.4(17) . . ?
C8 C9 H9A 108.5(17) . . ?
O2 C9 H9B 106.4(16) . . ?
C8 C9 H9B 108.8(17) . . ?
H9A C9 H9B 112(2) . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 Cl1 120.35(18) . . ?
C3 C4 Cl1 118.97(18) . . ?
N1 C8 C9 111.1(2) . . ?
N1 C8 H8A 110.2(17) . . ?
C9 C8 H8A 108.7(16) . . ?
N1 C8 H8B 110.9(19) . . ?
C9 C8 H8B 109.9(19) . . ?
H8A C8 H8B 106(2) . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C14 C15 C10 119.3(2) . . ?
C14 C15 C16 115.1(2) . . ?
C10 C15 C16 125.58(19) . . ?
N2 C16 C15 127.5(2) . . ?
N2 C16 H16 116.2 . . ?
C15 C16 H16 116.2 . . ?
C18 O4 H4 106(3) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N1 C7 C6 128.4(2) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
O3 C10 C11 119.2(2) . . ?
O3 C10 C15 123.6(2) . . ?
C11 C10 C15 117.2(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.50(19) . . ?
C5 C6 C7 116.12(19) . . ?
C1 C6 C7 124.4(2) . . ?
O1 C1 C2 118.98(19) . . ?
O1 C1 C6 123.73(19) . . ?
C2 C1 C6 117.28(19) . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2405588'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H31 Cl4 N3 O5 Zn'
_chemical_formula_weight         660.72

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.3148(5)
_cell_length_b                   12.0737(8)
_cell_length_c                   17.2426(12)
_cell_angle_alpha                88.103(2)
_cell_angle_beta                 82.599(2)
_cell_angle_gamma                87.794(2)
_cell_volume                     1508.40(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.094
_cell_measurement_theta_max      25.023

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   SADABS
_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 D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45283
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5337
_reflns_number_gt                4856
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0852P)²+0.8720P] 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         5337
_refine_ls_number_parameters     378
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.126
_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_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
N3 N 1.2448(8) -0.2059(4) 0.7065(4) 0.067(2) Uani 0.746(16) 1 d . . P A 1
N3A N 1.1943(13) -0.2475(10) 0.6680(8) 0.027(4) Uani 0.254(16) 1 d . . P A 2
C25 C 1.266(2) -0.2775(11) 0.6619(6) 0.175(6) Uani 1 1 d . . . . .
H25 H 1.239730 -0.347161 0.684277 0.211 Uiso 1 1 calc R U . A 1
Zn1 Zn 0.47481(4) 0.26818(3) 0.75361(2) 0.03969(15) Uani 1 1 d . . . . .
Cl4 Cl 0.32359(18) 0.73750(9) 0.99923(7) 0.0806(3) Uani 1 1 d . . . . .
Cl3 Cl 0.88039(14) 0.54521(9) 0.81265(8) 0.0817(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6837(2) -0.09359(11) 0.82833(10) 0.1061(5) Uani 1 1 d . . . . .
Cl2 Cl 0.8428(3) -0.20421(19) 0.52656(17) 0.1817(12) Uani 1 1 d . . . . .
O3 O 0.6240(3) 0.36892(18) 0.80286(12) 0.0435(5) Uani 1 1 d . . . . .
O1 O 0.5783(3) 0.11807(19) 0.76456(14) 0.0543(6) Uani 1 1 d . . . . .
N2 N 0.2588(3) 0.2765(2) 0.84151(14) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.2678(3) 0.4156(2) 0.69973(14) 0.0618(6) Uani 1 1 d . . . . .
H2 H 0.159506 0.433350 0.713663 0.093 Uiso 1 1 calc R U . . .
O4 O -0.0270(3) 0.2890(2) 0.74320(17) 0.0675(7) Uani 1 1 d D . . . .
H4 H -0.123051 0.310358 0.769080 0.101 Uiso 1 1 calc R U . . .
N1 N 0.5380(4) 0.2713(2) 0.63658(15) 0.0496(6) Uani 1 1 d . . . . .
C18 C 0.2425(4) 0.3598(3) 0.88576(17) 0.0441(7) Uani 1 1 d . . . . .
H18 H 0.135907 0.363850 0.921496 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5515(4) 0.4481(2) 0.84746(16) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.3692(4) 0.4495(2) 0.88748(17) 0.0403(6) Uani 1 1 d . . . . .
C16 C 0.3030(5) 0.5386(3) 0.93475(19) 0.0492(7) Uani 1 1 d . . . . .
C19 C 0.1083(5) 0.1975(3) 0.8515(2) 0.0523(8) Uani 1 1 d . . . . .
C13 C 0.6561(4) 0.5415(3) 0.85933(19) 0.0466(7) Uani 1 1 d . . . . .
C15 C 0.4101(5) 0.6268(3) 0.94179(19) 0.0517(8) Uani 1 1 d . . . . .
C14 C 0.5871(5) 0.6283(3) 0.9051(2) 0.0504(8) Uani 1 1 d . . . . .
C1 C 0.6380(4) 0.0519(3) 0.7092(2) 0.0511(8) Uani 1 1 d . . . . .
C8 C 0.4984(5) 0.3745(4) 0.5931(2) 0.0598(9) Uani 1 1 d . . . . .
C22 C 0.0329(5) 0.1880(3) 0.7745(2) 0.0592(9) Uani 1 1 d D . . . .
H22A H 0.128027 0.154843 0.737078 0.071 Uiso 1 1 calc R U . . .
H22B H -0.069582 0.138420 0.782021 0.071 Uiso 1 1 calc R U . . .
C20 C 0.1762(6) 0.0854(3) 0.8821(3) 0.0690(11) Uani 1 1 d . . . . .
H20A H 0.079212 0.032776 0.882232 0.083 Uiso 1 1 calc R U . . .
H20B H 0.281109 0.059125 0.846448 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2974(5) 0.4079(4) 0.6170(2) 0.0617(10) Uani 1 1 d . . . . .
C6 C 0.6537(5) 0.0788(3) 0.6289(2) 0.0596(9) Uani 1 1 d . . . . .
C9 C 0.6259(5) 0.4643(4) 0.6094(3) 0.0685(11) Uani 1 1 d . . . . .
H9A H 0.612406 0.475881 0.665271 0.082 Uiso 1 1 calc R U . . .
H9B H 0.590046 0.533069 0.583899 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6072(5) 0.1874(4) 0.5977(2) 0.0617(9) Uani 1 1 d . . . . .
H7 H 0.629912 0.197553 0.543687 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8269(6) 0.4355(5) 0.5809(3) 0.0998(19) Uani 1 1 d . . . . .
H10A H 0.902265 0.494665 0.592503 0.150 Uiso 1 1 calc R U . . .
H10B H 0.863940 0.368290 0.606782 0.150 Uiso 1 1 calc R U . . .
H10C H 0.841583 0.425468 0.525423 0.150 Uiso 1 1 calc R U . . .
C2 C 0.6937(5) -0.0588(3) 0.7293(3) 0.0704(11) Uani 1 1 d . . . . .
C21 C 0.2316(10) 0.0873(5) 0.9628(4) 0.114(2) Uani 1 1 d . . . . .
H21A H 0.272498 0.014201 0.978058 0.170 Uiso 1 1 calc R U . . .
H21B H 0.329902 0.137611 0.963139 0.170 Uiso 1 1 calc R U . . .
H21C H 0.127749 0.111229 0.998969 0.170 Uiso 1 1 calc R U . . .
C5 C 0.7192(7) -0.0011(5) 0.5729(3) 0.0917(16) Uani 1 1 d . . . . .
H5 H 0.731785 0.017894 0.519856 0.110 Uiso 1 1 calc R U . . .
C4 C 0.7640(8) -0.1071(5) 0.5974(5) 0.104(2) Uani 1 1 d . . . . .
C3 C 0.7540(7) -0.1364(4) 0.6754(5) 0.0958(18) Uani 1 1 d . . . . .
H3 H 0.787760 -0.207855 0.691129 0.115 Uiso 1 1 calc R U . . .
C23 C 1.2298(9) -0.1017(6) 0.6699(5) 0.127(2) Uani 1 1 d . . . . .
H23A H 1.212363 -0.045781 0.708667 0.191 Uiso 1 1 calc R U . A 1
H23C H 1.340420 -0.088416 0.634948 0.191 Uiso 1 1 calc R U . A 1
H23B H 1.126195 -0.099370 0.640783 0.191 Uiso 1 1 calc R U . A 1
O99 O 1.3177(11) -0.2785(6) 0.5904(3) 0.192(3) Uani 1 1 d . . . . .
C24 C 1.2210(16) -0.2233(12) 0.7848(6) 0.249(8) Uani 1 1 d . . . . .
H24A H 1.205948 -0.153358 0.810089 0.374 Uiso 1 1 calc R U . A 1
H24B H 1.113086 -0.265830 0.799551 0.374 Uiso 1 1 calc R U . A 1
H24C H 1.326935 -0.263243 0.800373 0.374 Uiso 1 1 calc R U . A 1
H16 H 0.188(6) 0.535(3) 0.965(2) 0.061(11) Uiso 1 1 d . . . . .
H14 H 0.661(6) 0.682(4) 0.908(3) 0.076(13) Uiso 1 1 d . . . . .
H11A H 0.265(5) 0.476(3) 0.585(2) 0.052(9) Uiso 1 1 d . . . . .
H11B H 0.216(6) 0.360(3) 0.603(2) 0.054(10) Uiso 1 1 d . . . . .
H8 H 0.527(6) 0.352(4) 0.532(3) 0.070(12) Uiso 1 1 d . . . . .
H19 H 0.018(5) 0.231(3) 0.889(2) 0.046(9) 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
N3 C25 1.169(11) . ?
N3 C24 1.348(10) . ?
N3 C23 1.396(8) . ?
N3A C25 0.627(18) . ?
N3A O99 1.562(14) . ?
N3A C23 1.791(15) . ?
C25 O99 1.242(11) . ?
Zn1 O3 1.950(2) . ?
Zn1 O1 1.950(2) . ?
Zn1 N1 2.011(3) . ?
Zn1 N2 2.046(2) . ?
Cl4 C15 1.740(3) . ?
Cl3 C13 1.733(3) . ?
Cl1 C2 1.738(5) . ?
Cl2 C4 1.749(5) . ?
O3 C12 1.301(4) . ?
O1 C1 1.287(4) . ?
N2 C18 1.276(4) . ?
N2 C19 1.474(4) . ?
O2 C11 1.421(4) . ?
O4 C22 1.395(5) . ?
N1 C7 1.285(5) . ?
N1 C8 1.472(5) . ?
C18 C17 1.455(4) . ?
C12 C17 1.420(4) . ?
C12 C13 1.421(4) . ?
C17 C16 1.404(4) . ?
C16 C15 1.364(5) . ?
C19 C22 1.511(5) . ?
C19 C20 1.525(6) . ?
C13 C14 1.374(5) . ?
C15 C14 1.366(5) . ?
C1 C6 1.403(5) . ?
C1 C2 1.426(5) . ?
C8 C9 1.513(6) . ?
C8 C11 1.518(5) . ?
C20 C21 1.500(7) . ?
C6 C5 1.414(5) . ?
C6 C7 1.445(6) . ?
C9 C10 1.520(6) . ?
C2 C3 1.362(7) . ?
C5 C4 1.375(9) . ?
C4 C3 1.373(9) . ?

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
C25 N3 C24 123.4(10) . . ?
C25 N3 C23 112.5(9) . . ?
C24 N3 C23 123.9(9) . . ?
C25 N3A O99 48.8(18) . . ?
C25 N3A C23 115(2) . . ?
O99 N3A C23 100.9(8) . . ?
N3A C25 O99 109(3) . . ?
N3 C25 O99 132.4(12) . . ?
O3 Zn1 O1 108.29(10) . . ?
O3 Zn1 N1 111.77(11) . . ?
O1 Zn1 N1 92.84(11) . . ?
O3 Zn1 N2 94.04(9) . . ?
O1 Zn1 N2 103.90(10) . . ?
N1 Zn1 N2 143.11(11) . . ?
C12 O3 Zn1 122.46(18) . . ?
C1 O1 Zn1 127.2(2) . . ?
C18 N2 C19 117.3(3) . . ?
C18 N2 Zn1 118.8(2) . . ?
C19 N2 Zn1 123.5(2) . . ?
C7 N1 C8 118.4(3) . . ?
C7 N1 Zn1 123.5(3) . . ?
C8 N1 Zn1 118.1(2) . . ?
N2 C18 C17 128.3(3) . . ?
O3 C12 C17 124.5(3) . . ?
O3 C12 C13 120.3(3) . . ?
C17 C12 C13 115.2(3) . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 C18 115.6(3) . . ?
C12 C17 C18 123.9(3) . . ?
C15 C16 C17 121.0(3) . . ?
N2 C19 C22 109.2(3) . . ?
N2 C19 C20 110.5(3) . . ?
C22 C19 C20 111.8(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 Cl3 119.1(3) . . ?
C12 C13 Cl3 117.8(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 Cl4 120.2(3) . . ?
C14 C15 Cl4 119.4(3) . . ?
C15 C14 C13 119.7(3) . . ?
O1 C1 C6 125.5(3) . . ?
O1 C1 C2 118.8(4) . . ?
C6 C1 C2 115.8(3) . . ?
N1 C8 C9 110.7(3) . . ?
N1 C8 C11 107.6(3) . . ?
C9 C8 C11 111.7(4) . . ?
O4 C22 C19 113.9(3) . . ?
C21 C20 C19 114.2(4) . . ?
O2 C11 C8 108.2(3) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 C7 123.5(3) . . ?
C5 C6 C7 115.7(4) . . ?
C8 C9 C10 112.5(4) . . ?
N1 C7 C6 127.0(3) . . ?
C3 C2 C1 123.5(5) . . ?
C3 C2 Cl1 119.5(4) . . ?
C1 C2 Cl1 117.0(3) . . ?
C4 C5 C6 119.7(6) . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 Cl2 120.0(5) . . ?
C5 C4 Cl2 118.5(6) . . ?
C2 C3 C4 118.8(5) . . ?
C25 O99 N3A 22.3(9) . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.199

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2405587'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Cl4 N2 O7 S Zn '
_chemical_formula_weight         701.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9713(11)
_cell_length_b                   16.7097(15)
_cell_length_c                   15.6498(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.033(3)
_cell_angle_gamma                90
_cell_volume                     3099.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      5.663
_cell_measurement_theta_max      73.245

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    5.274
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124875
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.663
_diffrn_reflns_theta_max         73.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6213
_reflns_number_gt                6040
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0550P)²+4.1004P] 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         6213
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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_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
Cl1 Cl -0.08157(5) 0.84275(5) 0.46581(5) 0.03672(17) Uani 1 1 d . . . . .
Cl2 Cl 0.05475(5) 0.75819(4) 0.16477(4) 0.02909(15) Uani 1 1 d . . . . .
Cl3 Cl 0.71116(5) 0.79411(3) 0.19777(4) 0.02430(14) Uani 1 1 d . . . . .
Cl4 Cl 0.86710(5) 0.50159(4) 0.12679(4) 0.03055(15) Uani 1 1 d . . . . .
S1 S -0.03829(5) 0.57542(4) 0.36492(4) 0.03172(16) Uani 1 1 d . . . . .
O6 O 0.63552(18) 0.46872(12) 0.42075(13) 0.0333(4) Uani 1 1 d . . . . .
O7 O 0.5949(2) 0.35123(13) 0.29977(16) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.27324(13) 0.73426(10) 0.26829(10) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.41786(16) 0.73476(11) 0.42876(12) 0.0181(4) Uani 1 1 d . . . . .
O2 O 0.56351(15) 0.61945(11) 0.40414(11) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.51533(13) 0.70750(10) 0.23722(10) 0.0206(3) Uani 1 1 d . . . . .
O4 O 0.28592(15) 0.57656(11) 0.40419(11) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.39527(16) 0.56159(11) 0.25752(12) 0.0182(4) Uani 1 1 d . . . . .
O5 O 0.07206(16) 0.57368(14) 0.42454(13) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.19725(19) 0.75788(13) 0.31506(15) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.21881(19) 0.77178(13) 0.40576(15) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.1317(2) 0.79742(14) 0.45101(16) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.147119 0.806375 0.511459 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0252(2) 0.80957(15) 0.40889(17) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.0003(2) 0.79793(15) 0.32023(17) 0.0243(5) Uani 1 1 d . . . . .
H3 H -0.073697 0.807132 0.291112 0.029 Uiso 1 1 calc R U . . .
C2 C 0.0851(2) 0.77280(14) 0.27572(15) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.32972(19) 0.76475(14) 0.45567(15) 0.0203(5) Uani 1 1 d . . . . .
H7 H 0.338391 0.783916 0.513365 0.024 Uiso 1 1 calc R U . . .
C8 C 0.52565(19) 0.73438(14) 0.48635(15) 0.0203(5) Uani 1 1 d . . . . .
C9 C 0.6070(2) 0.79294(17) 0.45227(16) 0.0278(5) Uani 1 1 d . . . . .
H9A H 0.682633 0.786948 0.486436 0.033 Uiso 1 1 calc R U . . .
H9B H 0.613532 0.779249 0.391623 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5697(3) 0.87913(19) 0.4566(2) 0.0388(7) Uani 1 1 d . . . . .
C11 C 0.5694(2) 0.64891(15) 0.49027(15) 0.0233(5) Uani 1 1 d . . . . .
H11A H 0.648342 0.647501 0.519268 0.028 Uiso 1 1 calc R U . . .
H11B H 0.522973 0.615084 0.523537 0.028 Uiso 1 1 calc R U . . .
C12 C 0.59123(18) 0.65965(14) 0.21412(14) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.57910(19) 0.57513(14) 0.20722(14) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.47828(19) 0.53232(14) 0.22338(14) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.473157 0.477506 0.207189 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3007(2) 0.50812(14) 0.26840(15) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.2973(2) 0.50058(14) 0.36520(16) 0.0235(5) Uani 1 1 d . . . . .
H16A H 0.233122 0.466052 0.374971 0.028 Uiso 1 1 calc R U . . .
H16B H 0.367593 0.474631 0.392781 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1901(2) 0.53968(15) 0.21930(16) 0.0246(5) Uani 1 1 d . . . . .
H17A H 0.128287 0.502637 0.228316 0.030 Uiso 1 1 calc R U . . .
H17B H 0.173167 0.592396 0.243350 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1932(3) 0.5485(2) 0.12337(19) 0.0350(6) Uani 1 1 d . . . . .
C19 C 0.6651(2) 0.52724(14) 0.18054(15) 0.0210(5) Uani 1 1 d . . . . .
H19 H 0.655555 0.470864 0.176504 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7626(2) 0.56158(15) 0.16033(15) 0.0219(5) Uani 1 1 d . . . . .
C21 C 0.77791(19) 0.64426(15) 0.16596(15) 0.0215(5) Uani 1 1 d . . . . .
H21 H 0.845182 0.668122 0.152191 0.026 Uiso 1 1 calc R U . . .
C22 C 0.69378(19) 0.69054(14) 0.19183(14) 0.0184(4) Uani 1 1 d . . . . .
C23 C -0.1395(3) 0.6139(2) 0.4271(3) 0.0518(9) Uani 1 1 d . . . . .
H23A H -0.213426 0.616356 0.391342 0.078 Uiso 1 1 calc R U . . .
H23B H -0.143857 0.578750 0.476676 0.078 Uiso 1 1 calc R U . . .
H23C H -0.116913 0.667689 0.447580 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0865(3) 0.47427(19) 0.3590(2) 0.0410(7) Uani 1 1 d . . . . .
H24A H -0.158638 0.471147 0.320824 0.061 Uiso 1 1 calc R U . . .
H24B H -0.030765 0.440462 0.336002 0.061 Uiso 1 1 calc R U . . .
H24C H -0.096602 0.455638 0.416757 0.061 Uiso 1 1 calc R U . . .
Zn1 Zn 0.40917(2) 0.67078(2) 0.31651(2) 0.01804(10) Uani 1 1 d . . . . .
H6A H 0.664(3) 0.450(2) 0.472(2) 0.035(9) Uiso 1 1 d . . . . .
H7B H 0.657(5) 0.323(4) 0.297(4) 0.098(19) Uiso 1 1 d . . . . .
H4 H 0.210(3) 0.586(2) 0.404(2) 0.050(11) Uiso 1 1 d . . . . .
H9 H 0.510(2) 0.7520(17) 0.5427(19) 0.020(7) Uiso 1 1 d . . . . .
H15 H 0.317(2) 0.4574(18) 0.2466(17) 0.016(6) Uiso 1 1 d . . . . .
H10A H 0.627(4) 0.914(3) 0.436(3) 0.062(12) Uiso 1 1 d . . . . .
H10B H 0.500(4) 0.889(3) 0.417(3) 0.069(13) Uiso 1 1 d . . . . .
H7A H 0.541(4) 0.315(3) 0.297(3) 0.058(12) Uiso 1 1 d . . . . .
H6B H 0.625(4) 0.430(3) 0.387(3) 0.063(13) Uiso 1 1 d . . . . .
H10C H 0.558(4) 0.897(3) 0.512(3) 0.063(12) Uiso 1 1 d . . . . .
H2 H 0.582(3) 0.569(3) 0.407(3) 0.050(11) Uiso 1 1 d . . . . .
H18A H 0.210(3) 0.499(3) 0.097(3) 0.051(11) Uiso 1 1 d . . . . .
H18C H 0.124(4) 0.564(2) 0.099(3) 0.050(10) Uiso 1 1 d . . . . .
H18B H 0.251(4) 0.587(3) 0.113(3) 0.060(12) 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
Cl1 C4 1.747(2) . ?
Cl2 C2 1.741(2) . ?
Cl3 C22 1.744(2) . ?
Cl4 C20 1.741(2) . ?
S1 O5 1.507(2) . ?
S1 C23 1.776(3) . ?
S1 C24 1.784(3) . ?
O6 H6A 0.89(4) . ?
O6 H6B 0.83(5) . ?
O7 H7B 0.88(6) . ?
O7 H7A 0.88(5) . ?
O1 C1 1.306(3) . ?
O1 Zn1 1.9999(16) . ?
N1 C7 1.291(3) . ?
N1 C8 1.467(3) . ?
N1 Zn1 2.0466(19) . ?
O2 C11 1.427(3) . ?
O2 Zn1 2.3069(17) . ?
O2 H2 0.86(4) . ?
O3 C12 1.299(3) . ?
O3 Zn1 1.9932(16) . ?
O4 C16 1.423(3) . ?
O4 H4 0.93(4) . ?
N2 C14 1.289(3) . ?
N2 C15 1.471(3) . ?
N2 Zn1 2.041(2) . ?
C1 C2 1.419(3) . ?
C1 C6 1.426(3) . ?
C6 C5 1.406(3) . ?
C6 C7 1.448(3) . ?
C5 C4 1.367(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.391(4) . ?
C3 C2 1.375(3) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.519(3) . ?
C8 C9 1.528(3) . ?
C8 H9 0.97(3) . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.99(5) . ?
C10 H10B 0.98(5) . ?
C10 H10C 0.95(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C22 1.420(3) . ?
C12 C13 1.422(3) . ?
C13 C19 1.412(3) . ?
C13 C14 1.455(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.526(3) . ?
C15 C17 1.529(3) . ?
C15 H15 0.94(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.96(4) . ?
C18 H18C 0.90(4) . ?
C18 H18B 0.98(4) . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O5 S1 C23 105.88(16) . . ?
O5 S1 C24 105.26(14) . . ?
C23 S1 C24 97.52(16) . . ?
H6A O6 H6B 107(4) . . ?
H7B O7 H7A 104(5) . . ?
C1 O1 Zn1 122.86(14) . . ?
C7 N1 C8 119.4(2) . . ?
C7 N1 Zn1 122.49(16) . . ?
C8 N1 Zn1 117.38(14) . . ?
C11 O2 Zn1 111.27(14) . . ?
C11 O2 H2 108(3) . . ?
Zn1 O2 H2 125(3) . . ?
C12 O3 Zn1 121.02(14) . . ?
C16 O4 H4 108(2) . . ?
C14 N2 C15 117.9(2) . . ?
C14 N2 Zn1 120.53(16) . . ?
C15 N2 Zn1 120.41(15) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 C6 124.3(2) . . ?
C2 C1 C6 115.6(2) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C7 116.2(2) . . ?
C1 C6 C7 123.3(2) . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 Cl1 120.1(2) . . ?
C3 C4 Cl1 118.85(19) . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C2 C1 123.7(2) . . ?
C3 C2 Cl2 118.83(18) . . ?
C1 C2 Cl2 117.46(18) . . ?
N1 C7 C6 125.8(2) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C11 107.30(19) . . ?
N1 C8 C9 109.36(19) . . ?
C11 C8 C9 112.5(2) . . ?
N1 C8 H9 106.7(17) . . ?
C11 C8 H9 111.0(17) . . ?
C9 C8 H9 109.8(17) . . ?
C10 C9 C8 112.8(2) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109(3) . . ?
C9 C10 H10B 111(3) . . ?
H10A C10 H10B 105(4) . . ?
C9 C10 H10C 115(3) . . ?
H10A C10 H10C 108(4) . . ?
H10B C10 H10C 107(4) . . ?
O2 C11 C8 108.35(19) . . ?
O2 C11 H11A 110.0 . . ?
C8 C11 H11A 110.0 . . ?
O2 C11 H11B 110.0 . . ?
C8 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O3 C12 C22 120.5(2) . . ?
O3 C12 C13 124.4(2) . . ?
C22 C12 C13 115.1(2) . . ?
C19 C13 C12 120.9(2) . . ?
C19 C13 C14 115.4(2) . . ?
C12 C13 C14 123.6(2) . . ?
N2 C14 C13 126.3(2) . . ?
N2 C14 H14 116.9 . . ?
C13 C14 H14 116.9 . . ?
N2 C15 C16 107.02(19) . . ?
N2 C15 C17 111.03(19) . . ?
C16 C15 C17 112.7(2) . . ?
N2 C15 H15 107.4(17) . . ?
C16 C15 H15 108.7(16) . . ?
C17 C15 H15 109.8(16) . . ?
O4 C16 C15 111.67(19) . . ?
O4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C15 113.1(2) . . ?
C18 C17 H17A 109.0 . . ?
C15 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C15 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 112(2) . . ?
C17 C18 H18C 108(3) . . ?
H18A C18 H18C 107(3) . . ?
C17 C18 H18B 110(2) . . ?
H18A C18 H18B 108(3) . . ?
H18C C18 H18B 112(3) . . ?
C20 C19 C13 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C13 C19 H19 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 Cl4 119.84(19) . . ?
C21 C20 Cl4 119.70(18) . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C12 124.2(2) . . ?
C21 C22 Cl3 119.15(18) . . ?
C12 C22 Cl3 116.65(17) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 Zn1 O1 99.07(7) . . ?
O3 Zn1 N2 90.71(7) . . ?
O1 Zn1 N2 107.03(7) . . ?
O3 Zn1 N1 114.41(7) . . ?
O1 Zn1 N1 89.31(7) . . ?
N2 Zn1 N1 147.82(8) . . ?
O3 Zn1 O2 87.54(7) . . ?
O1 Zn1 O2 164.45(7) . . ?
N2 Zn1 O2 86.82(7) . . ?
N1 Zn1 O2 75.14(7) . . ?

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
Zn1 O1 C1 C2 -154.46(17) . . . . ?
Zn1 O1 C1 C6 26.7(3) . . . . ?
O1 C1 C6 C5 179.8(2) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
O1 C1 C6 C7 3.0(4) . . . . ?
C2 C1 C6 C7 -175.9(2) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C7 C6 C5 C4 176.9(2) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C6 C5 C4 Cl1 -179.12(19) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
Cl1 C4 C3 C2 179.17(19) . . . . ?
C4 C3 C2 C1 0.0(4) . . . . ?
C4 C3 C2 Cl2 -179.92(19) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
O1 C1 C2 Cl2 0.1(3) . . . . ?
C6 C1 C2 Cl2 179.07(17) . . . . ?
C8 N1 C7 C6 177.9(2) . . . . ?
Zn1 N1 C7 C6 -12.5(3) . . . . ?
C5 C6 C7 N1 172.6(2) . . . . ?
C1 C6 C7 N1 -10.5(4) . . . . ?
C7 N1 C8 C11 126.8(2) . . . . ?
Zn1 N1 C8 C11 -43.3(2) . . . . ?
C7 N1 C8 C9 -110.9(2) . . . . ?
Zn1 N1 C8 C9 79.1(2) . . . . ?
N1 C8 C9 C10 66.6(3) . . . . ?
C11 C8 C9 C10 -174.3(2) . . . . ?
Zn1 O2 C11 C8 -34.3(2) . . . . ?
N1 C8 C11 O2 48.9(2) . . . . ?
C9 C8 C11 O2 -71.4(2) . . . . ?
Zn1 O3 C12 C22 -152.01(16) . . . . ?
Zn1 O3 C12 C13 29.4(3) . . . . ?
O3 C12 C13 C19 179.2(2) . . . . ?
C22 C12 C13 C19 0.5(3) . . . . ?
O3 C12 C13 C14 1.5(4) . . . . ?
C22 C12 C13 C14 -177.1(2) . . . . ?
C15 N2 C14 C13 -180.0(2) . . . . ?
Zn1 N2 C14 C13 -12.2(3) . . . . ?
C19 C13 C14 N2 171.4(2) . . . . ?
C12 C13 C14 N2 -10.9(4) . . . . ?
C14 N2 C15 C16 116.1(2) . . . . ?
Zn1 N2 C15 C16 -51.7(2) . . . . ?
C14 N2 C15 C17 -120.5(2) . . . . ?
Zn1 N2 C15 C17 71.7(2) . . . . ?
N2 C15 C16 O4 57.4(2) . . . . ?
C17 C15 C16 O4 -64.9(3) . . . . ?
N2 C15 C17 C18 59.1(3) . . . . ?
C16 C15 C17 C18 179.2(2) . . . . ?
C12 C13 C19 C20 -0.2(3) . . . . ?
C14 C13 C19 C20 177.6(2) . . . . ?
C13 C19 C20 C21 0.0(4) . . . . ?
C13 C19 C20 Cl4 -179.52(18) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
Cl4 C20 C21 C22 179.41(17) . . . . ?
C20 C21 C22 C12 0.5(4) . . . . ?
C20 C21 C22 Cl3 -179.17(18) . . . . ?
O3 C12 C22 C21 -179.4(2) . . . . ?
C13 C12 C22 C21 -0.6(3) . . . . ?
O3 C12 C22 Cl3 0.3(3) . . . . ?
C13 C12 C22 Cl3 179.03(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 Cl2 0.95 2.98 3.710(3) 134.6 4_576 yes
C11 H11A Cl3 0.99 2.96 3.577(2) 121.7 4_576 yes
C11 H11B O6 0.99 2.60 3.574(3) 166.3 3_666 yes
C15 H15 Cl3 0.94(3) 2.90(3) 3.621(2) 134(2) 2_645 yes
C21 H21 Cl2 0.95 2.91 3.824(2) 162.2 1_655 yes
C24 H24C O5 0.98 2.51 3.462(4) 164.5 3_566 yes

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.087

