# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l10zn
_database_code_depnum_ccdc_archive 'CCDC 2116743'
loop_
_audit_author_name
_audit_author_address
'P. K. SUDHADEVI ANTHARJANAM'
;SAIF, IITM
India
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 N2 O2 S2 Zn'
_chemical_formula_sum            'C34 H40 N2 O2 S2 Zn'
_chemical_formula_weight         638.17

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'
S S 0.1246 0.1234 '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                   10.1752(4)
_cell_length_b                   11.3986(4)
_cell_length_c                   15.2282(5)
_cell_angle_alpha                96.7636(15)
_cell_angle_beta                 100.6798(15)
_cell_angle_gamma                108.6343(14)
_cell_volume                     1614.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.45

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            21186
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             5665
_reflns_number_gt                4993
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0535P)²+1.1726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5665
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.021
_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
C1 C 0.6521(3) 1.0692(2) 0.95579(15) 0.0229(5) Uani 1 1 d . . . . .
H1 H 0.5552 1.0357 0.9277 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7159(3) 1.1390(3) 1.04976(19) 0.0387(7) Uani 1 1 d . . . . .
H2 H 0.6616 1.1555 1.0892 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8583(3) 1.1767(3) 1.07404(19) 0.0392(7) Uani 1 1 d . . . . .
H3 H 0.9127 1.2203 1.1317 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7653(3) 1.0624(2) 0.91602(17) 0.0273(5) Uani 1 1 d . . . . .
C5 C 0.7504(3) 1.0004(2) 0.82069(17) 0.0349(6) Uani 1 1 d . . . . .
H5A H 0.6564 0.9900 0.7853 0.042 Uiso 1 1 calc R U . . .
H5B H 0.8199 1.0572 0.7950 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7372(3) 0.8021(2) 0.86514(16) 0.0245(5) Uani 1 1 d . . . . .
H6 H 0.7030 0.8314 0.9126 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7482(2) 0.6789(2) 0.86355(15) 0.0211(5) Uani 1 1 d . . . . .
C8 C 0.7074(3) 0.6201(2) 0.93545(16) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.6722 0.6606 0.9771 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7177(3) 0.5057(2) 0.94626(16) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.7701(3) 0.4469(2) 0.88209(16) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.7789 0.3696 0.8894 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8096(2) 0.4969(2) 0.80826(15) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.8008(2) 0.6175(2) 0.79827(15) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.6738(4) 0.4435(3) 1.02386(19) 0.0412(7) Uani 1 1 d . . . . .
H13A H 0.6453 0.4985 1.0628 0.062 Uiso 1 1 calc R U . . .
H13B H 0.7529 0.4268 1.0581 0.062 Uiso 1 1 calc R U . . .
H13C H 0.5953 0.3656 0.9998 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8619(3) 0.4254(2) 0.73840(16) 0.0249(5) Uani 1 1 d . . . . .
C15 C 1.0143(3) 0.5028(3) 0.73502(19) 0.0333(6) Uani 1 1 d . . . . .
H15A H 1.0151 0.5797 0.7149 0.050 Uiso 1 1 calc R U . . .
H15B H 1.0470 0.4550 0.6934 0.050 Uiso 1 1 calc R U . . .
H15C H 1.0762 0.5222 0.7946 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8633(4) 0.2987(3) 0.7612(2) 0.0420(7) Uani 1 1 d . . . . .
H16A H 0.9239 0.3123 0.8206 0.063 Uiso 1 1 calc R U . . .
H16B H 0.8989 0.2583 0.7170 0.063 Uiso 1 1 calc R U . . .
H16C H 0.7681 0.2461 0.7604 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7613(3) 0.3975(3) 0.64350(17) 0.0327(6) Uani 1 1 d . . . . .
H17A H 0.6662 0.3482 0.6456 0.049 Uiso 1 1 calc R U . . .
H17B H 0.7934 0.3514 0.6004 0.049 Uiso 1 1 calc R U . . .
H17C H 0.7617 0.4754 0.6254 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4766(2) 0.6105(2) 0.65206(18) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.5157 0.5471 0.6515 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3829(3) 0.6297(3) 0.7079(2) 0.0508(8) Uani 1 1 d . . . . .
H19 H 0.3544 0.5782 0.7490 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3396(3) 0.7281(3) 0.6961(2) 0.0505(8) Uani 1 1 d . . . . .
H20 H 0.2785 0.7510 0.7273 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4993(3) 0.7050(2) 0.59809(17) 0.0296(6) Uani 1 1 d . . . . .
C22 C 0.5985(3) 0.7292(3) 0.53558(17) 0.0334(6) Uani 1 1 d . . . . .
H22A H 0.6164 0.6527 0.5164 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5544 0.7531 0.4818 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7777(2) 0.9280(2) 0.54438(15) 0.0240(5) Uani 1 1 d . . . . .
H23 H 0.7180 0.9286 0.4904 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9068(2) 1.0353(2) 0.57672(15) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.9211(3) 1.1334(2) 0.52711(16) 0.0255(5) Uani 1 1 d . . . . .
H25 H 0.8470 1.1253 0.4781 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0399(3) 1.2402(2) 0.54842(17) 0.0274(6) Uani 1 1 d . . . . .
C27 C 1.1500(3) 1.2480(2) 0.62192(17) 0.0263(5) Uani 1 1 d . . . . .
H27 H 1.2311 1.3204 0.6372 0.032 Uiso 1 1 calc R U . . .
C28 C 1.1460(2) 1.1549(2) 0.67334(15) 0.0214(5) Uani 1 1 d . . . . .
C29 C 1.0201(2) 1.0440(2) 0.65119(15) 0.0195(5) Uani 1 1 d . . . . .
C30 C 1.0544(3) 1.3449(3) 0.4944(2) 0.0402(7) Uani 1 1 d . . . . .
H30A H 1.0934 1.3274 0.4437 0.060 Uiso 1 1 calc R U . . .
H30B H 1.1168 1.4235 0.5327 0.060 Uiso 1 1 calc R U . . .
H30C H 0.9622 1.3504 0.4725 0.060 Uiso 1 1 calc R U . . .
C31 C 1.2709(3) 1.1683(2) 0.75224(16) 0.0284(5) Uani 1 1 d . . . . .
C32 C 1.2212(3) 1.1619(3) 0.84184(17) 0.0378(6) Uani 1 1 d . . . . .
H32A H 1.1885 1.2307 0.8555 0.057 Uiso 1 1 calc R U . . .
H32B H 1.2995 1.1677 0.8904 0.057 Uiso 1 1 calc R U . . .
H32C H 1.1447 1.0835 0.8354 0.057 Uiso 1 1 calc R U . . .
C33 C 1.3931(3) 1.2938(3) 0.7664(2) 0.0500(8) Uani 1 1 d . . . . .
H33A H 1.4262 1.3010 0.7115 0.075 Uiso 1 1 calc R U . . .
H33B H 1.4699 1.2974 0.8151 0.075 Uiso 1 1 calc R U . . .
H33C H 1.3599 1.3618 0.7814 0.075 Uiso 1 1 calc R U . . .
C34 C 1.3303(3) 1.0623(3) 0.73278(18) 0.0376(6) Uani 1 1 d . . . . .
H34A H 1.2556 0.9821 0.7239 0.056 Uiso 1 1 calc R U . . .
H34B H 1.4061 1.0694 0.7834 0.056 Uiso 1 1 calc R U . . .
H34C H 1.3663 1.0694 0.6789 0.056 Uiso 1 1 calc R U . . .
N1 N 0.7689(2) 0.87638(18) 0.80884(13) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.7341(2) 0.83018(19) 0.58141(13) 0.0235(4) Uani 1 1 d . . . . .
O1 O 0.84309(18) 0.66765(15) 0.73024(11) 0.0247(4) Uani 1 1 d . . . . .
O2 O 1.01391(17) 0.95497(15) 0.69896(11) 0.0257(4) Uani 1 1 d . . . . .
S1 S 0.92828(8) 1.13610(8) 0.98792(6) 0.0483(2) Uani 1 1 d . . . . .
S2 S 0.40952(9) 0.80482(8) 0.61801(6) 0.0489(2) Uani 1 1 d . . . . .
Zn1 Zn 0.84186(3) 0.82531(2) 0.70323(2) 0.02237(10) Uani 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
C1 C4 1.415(3) . ?
C1 C2 1.470(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(4) . ?
C2 H2 0.9300 . ?
C3 S1 1.689(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.496(3) . ?
C4 S1 1.696(3) . ?
C5 N1 1.479(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.286(3) . ?
C6 C7 1.442(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(3) . ?
C7 C12 1.428(3) . ?
C8 C9 1.367(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(3) . ?
C9 C13 1.514(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(3) . ?
C11 C14 1.537(3) . ?
C12 O1 1.316(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.528(3) . ?
C14 C15 1.534(3) . ?
C14 C17 1.540(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.417(4) . ?
C18 C19 1.439(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(5) . ?
C19 H19 0.9300 . ?
C20 S2 1.687(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.497(4) . ?
C21 S2 1.705(3) . ?
C22 N2 1.468(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N2 1.297(3) . ?
C23 C24 1.434(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(3) . ?
C24 C29 1.428(3) . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(4) . ?
C26 C30 1.512(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.435(3) . ?
C28 C31 1.533(3) . ?
C29 O2 1.309(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.526(4) . ?
C31 C34 1.536(4) . ?
C31 C32 1.542(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 Zn1 1.9935(19) . ?
N2 Zn1 1.9889(19) . ?
O1 Zn1 1.8935(16) . ?
O2 Zn1 1.9143(16) . ?

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
C4 C1 C2 107.3(2) . . ?
C4 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
C3 C2 C1 114.7(2) . . ?
C3 C2 H2 122.7 . . ?
C1 C2 H2 122.7 . . ?
C2 C3 S1 112.2(2) . . ?
C2 C3 H3 123.9 . . ?
S1 C3 H3 123.9 . . ?
C1 C4 C5 126.0(2) . . ?
C1 C4 S1 112.97(18) . . ?
C5 C4 S1 121.0(2) . . ?
N1 C5 C4 116.7(2) . . ?
N1 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N1 C6 C7 127.8(2) . . ?
N1 C6 H6 116.1 . . ?
C7 C6 H6 116.1 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 115.1(2) . . ?
C12 C7 C6 125.3(2) . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 117.4(2) . . ?
C8 C9 C13 122.0(2) . . ?
C10 C9 C13 120.6(2) . . ?
C11 C10 C9 123.8(2) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 C14 121.3(2) . . ?
C12 C11 C14 120.3(2) . . ?
O1 C12 C7 122.9(2) . . ?
O1 C12 C11 118.77(19) . . ?
C7 C12 C11 118.3(2) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 107.5(2) . . ?
C16 C14 C11 112.1(2) . . ?
C15 C14 C11 110.6(2) . . ?
C16 C14 C17 107.1(2) . . ?
C15 C14 C17 109.6(2) . . ?
C11 C14 C17 109.81(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 108.3(2) . . ?
C21 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
C20 C19 C18 114.8(3) . . ?
C20 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C19 C20 S2 112.0(2) . . ?
C19 C20 H20 124.0 . . ?
S2 C20 H20 124.0 . . ?
C18 C21 C22 127.3(2) . . ?
C18 C21 S2 112.28(19) . . ?
C22 C21 S2 120.2(2) . . ?
N2 C22 C21 110.6(2) . . ?
N2 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N2 C23 C24 127.8(2) . . ?
N2 C23 H23 116.1 . . ?
C24 C23 H23 116.1 . . ?
C25 C24 C29 120.0(2) . . ?
C25 C24 C23 115.7(2) . . ?
C29 C24 C23 124.2(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 C30 121.9(2) . . ?
C27 C26 C30 120.9(2) . . ?
C28 C27 C26 124.3(2) . . ?
C28 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C27 C28 C29 118.1(2) . . ?
C27 C28 C31 121.9(2) . . ?
C29 C28 C31 120.0(2) . . ?
O2 C29 C24 122.8(2) . . ?
O2 C29 C28 119.1(2) . . ?
C24 C29 C28 118.0(2) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C28 112.1(2) . . ?
C33 C31 C34 107.7(2) . . ?
C28 C31 C34 109.9(2) . . ?
C33 C31 C32 107.3(2) . . ?
C28 C31 C32 110.2(2) . . ?
C34 C31 C32 109.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 N1 C5 120.6(2) . . ?
C6 N1 Zn1 120.48(16) . . ?
C5 N1 Zn1 118.86(16) . . ?
C23 N2 C22 118.8(2) . . ?
C23 N2 Zn1 120.00(16) . . ?
C22 N2 Zn1 120.97(16) . . ?
C12 O1 Zn1 126.47(14) . . ?
C29 O2 Zn1 124.83(14) . . ?
C3 S1 C4 92.84(13) . . ?
C20 S2 C21 92.61(15) . . ?
O1 Zn1 O2 121.25(7) . . ?
O1 Zn1 N2 118.79(8) . . ?
O2 Zn1 N2 94.79(7) . . ?
O1 Zn1 N1 96.96(7) . . ?
O2 Zn1 N1 110.32(8) . . ?
N2 Zn1 N1 115.90(8) . . ?

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
C4 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 S1 1.3(3) . . . . ?
C2 C1 C4 C5 -179.7(2) . . . . ?
C2 C1 C4 S1 -0.7(3) . . . . ?
C1 C4 C5 N1 -103.9(3) . . . . ?
S1 C4 C5 N1 77.2(3) . . . . ?
N1 C6 C7 C8 179.1(2) . . . . ?
N1 C6 C7 C12 1.5(4) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -176.9(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C13 179.9(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C13 C9 C10 C11 178.7(2) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C9 C10 C11 C14 -178.0(2) . . . . ?
C8 C7 C12 O1 -178.8(2) . . . . ?
C6 C7 C12 O1 -1.3(4) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C6 C7 C12 C11 177.7(2) . . . . ?
C10 C11 C12 O1 177.6(2) . . . . ?
C14 C11 C12 O1 -2.4(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C14 C11 C12 C7 178.4(2) . . . . ?
C10 C11 C14 C16 0.1(3) . . . . ?
C12 C11 C14 C16 -179.9(2) . . . . ?
C10 C11 C14 C15 -119.9(2) . . . . ?
C12 C11 C14 C15 60.1(3) . . . . ?
C10 C11 C14 C17 119.0(2) . . . . ?
C12 C11 C14 C17 -61.0(3) . . . . ?
C21 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 S2 -0.5(4) . . . . ?
C19 C18 C21 C22 174.5(3) . . . . ?
C19 C18 C21 S2 -0.1(3) . . . . ?
C18 C21 C22 N2 -96.8(3) . . . . ?
S2 C21 C22 N2 77.3(3) . . . . ?
N2 C23 C24 C25 -174.5(2) . . . . ?
N2 C23 C24 C29 8.6(4) . . . . ?
C29 C24 C25 C26 -1.3(3) . . . . ?
C23 C24 C25 C26 -178.3(2) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C24 C25 C26 C30 179.7(2) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C30 C26 C27 C28 -178.6(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C26 C27 C28 C31 179.2(2) . . . . ?
C25 C24 C29 O2 -178.9(2) . . . . ?
C23 C24 C29 O2 -2.2(3) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
C23 C24 C29 C28 177.2(2) . . . . ?
C27 C28 C29 O2 -179.92(19) . . . . ?
C31 C28 C29 O2 -0.2(3) . . . . ?
C27 C28 C29 C24 0.7(3) . . . . ?
C31 C28 C29 C24 -179.55(19) . . . . ?
C27 C28 C31 C33 1.1(3) . . . . ?
C29 C28 C31 C33 -178.7(2) . . . . ?
C27 C28 C31 C34 -118.6(2) . . . . ?
C29 C28 C31 C34 61.6(3) . . . . ?
C27 C28 C31 C32 120.5(2) . . . . ?
C29 C28 C31 C32 -59.2(3) . . . . ?
C7 C6 N1 C5 179.8(2) . . . . ?
C7 C6 N1 Zn1 0.5(3) . . . . ?
C4 C5 N1 C6 29.3(4) . . . . ?
C4 C5 N1 Zn1 -151.3(2) . . . . ?
C24 C23 N2 C22 -178.9(2) . . . . ?
C24 C23 N2 Zn1 6.2(3) . . . . ?
C21 C22 N2 C23 -124.0(2) . . . . ?
C21 C22 N2 Zn1 50.8(3) . . . . ?
C7 C12 O1 Zn1 -0.8(3) . . . . ?
C11 C12 O1 Zn1 -179.92(15) . . . . ?
C24 C29 O2 Zn1 -18.9(3) . . . . ?
C28 C29 O2 Zn1 161.80(15) . . . . ?
C2 C3 S1 C4 -1.4(2) . . . . ?
C1 C4 S1 C3 1.2(2) . . . . ?
C5 C4 S1 C3 -179.8(2) . . . . ?
C19 C20 S2 C21 0.4(3) . . . . ?
C18 C21 S2 C20 -0.2(2) . . . . ?
C22 C21 S2 C20 -175.1(2) . . . . ?
C12 O1 Zn1 O2 120.99(18) . . . . ?
C12 O1 Zn1 N2 -122.60(18) . . . . ?
C12 O1 Zn1 N1 2.09(19) . . . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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 2116744'
loop_
_audit_author_name
_audit_author_address
'P. K. SUDHADEVI ANTHARJANAM'
;SAIF, IITM
India
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2022-11-15 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         'C24 H18 Cl2 N2 O2 S2 Zn'
_chemical_formula_sum            'C24 H18 Cl2 N2 O2 S2 Zn'
_chemical_formula_weight         566.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   22.809(12)
_cell_length_b                   4.548(2)
_cell_length_c                   13.993(7)
_cell_angle_alpha                90
_cell_angle_beta                 127.010(14)
_cell_angle_gamma                90
_cell_volume                     1159.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)

_cell_measurement_reflns_used    4031
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      25.30
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7152
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.639
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2063
_reflns_number_gt                1823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.931

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'

_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
 Refined as a 2-component inversion twin.

 In the crystal lattice, the thiophene moiety is disordered by
 180 degree rotation around C-C bond. The ratio of occupancies of 
 the disordered components were found to be 47:53. The position 
 of disordered atoms were identified from difference electron 
 density peaks and refined using appropriate restraints. 
 DFIX and SADI restraints were applied to bond distances of
 disordered atoms to have meaningful geometry. The atoms in the 
 disordered group are  restrained with an effective standard 
 deviation of 0.02 Å2 to have the same Uij components using 
 SIMU instruction

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2063
_refine_ls_number_parameters     188
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.031
_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 0.42106(19) 1.000000 0.0354(3) Uani 1 2 d S T P . .
C1 C 0.3482(4) 0.3147(15) 0.8195(6) 0.0336(15) Uani 1 1 d . . . . .
C2 C 0.2800(4) 0.2039(17) 0.7844(6) 0.0381(15) Uani 1 1 d . . . . .
H2 H 0.279636 0.057641 0.832581 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2148(4) 0.2986(17) 0.6844(7) 0.0427(18) Uani 1 1 d . . . . .
H3 H 0.170009 0.221203 0.664667 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2135(4) 0.5051(16) 0.6122(6) 0.0404(18) Uani 1 1 d . . . . .
C5 C 0.2770(4) 0.6173(17) 0.6405(6) 0.0405(16) Uani 1 1 d . . . . .
H5 H 0.275102 0.758802 0.588783 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3464(4) 0.5313(15) 0.7450(6) 0.0343(14) Uani 1 1 d . . . . .
C7 C 0.4097(4) 0.6680(16) 0.7659(6) 0.0374(15) Uani 1 1 d . . . . .
H7 H 0.401107 0.791738 0.703905 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5321(4) 0.8028(17) 0.8564(6) 0.0385(15) Uani 1 1 d . . . . .
H8A H 0.568654 0.889587 0.936380 0.046 Uiso 1 1 calc R U . . .
H8B H 0.508432 0.965330 0.797579 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4757(3) 0.6431(12) 0.8572(5) 0.0326(12) Uani 1 1 d . . . . .
Cl1 Cl 0.13000(10) 0.6359(5) 0.48701(16) 0.0556(6) Uani 1 1 d . . . . .
O1 O 0.4083(2) 0.2189(11) 0.9176(4) 0.0397(11) Uani 1 1 d . . . . .
C9 C 0.5700(4) 0.6032(15) 0.8250(6) 0.0372(15) Uani 1 1 d D U . . .
C10 C 0.544(2) 0.522(11) 0.713(2) 0.052(7) Uani 0.467(9) 1 d D U P A 1
H10 H 0.499475 0.604038 0.647599 0.062 Uiso 0.467(9) 1 calc R U P A 1
C11 C 0.5796(13) 0.328(6) 0.690(2) 0.057(6) Uani 0.467(9) 1 d D U P A 1
H11 H 0.564371 0.252284 0.614454 0.068 Uiso 0.467(9) 1 calc R U P A 1
C12 C 0.6430(13) 0.269(5) 0.8020(16) 0.039(4) Uani 0.467(9) 1 d D U P A 1
H12 H 0.679936 0.141718 0.814071 0.046 Uiso 0.467(9) 1 calc R U P A 1
S1 S 0.6510(5) 0.438(3) 0.9177(7) 0.0535(19) Uani 0.467(9) 1 d D U P A 1
C10' C 0.6346(16) 0.463(10) 0.898(3) 0.062(7) Uani 0.533(9) 1 d D U P A 2
H10' H 0.662856 0.486718 0.982380 0.075 Uiso 0.533(9) 1 calc R U P A 2
C11' C 0.6593(12) 0.287(6) 0.8507(17) 0.058(5) Uani 0.533(9) 1 d D U P A 2
H11' H 0.703680 0.176892 0.892739 0.069 Uiso 0.533(9) 1 calc R U P A 2
C12' C 0.6072(10) 0.301(5) 0.7310(19) 0.050(5) Uani 0.533(9) 1 d D U P A 2
H12' H 0.611626 0.199427 0.676251 0.060 Uiso 0.533(9) 1 calc R U P A 2
S1' S 0.5336(5) 0.513(3) 0.6855(7) 0.0523(18) Uani 0.533(9) 1 d D U P A 2


_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 1.910(5) 2_657 ?
Zn1 O1 1.910(5) . ?
Zn1 N1 1.997(5) . ?
Zn1 N1 1.997(5) 2_657 ?
C1 O1 1.299(8) . ?
C1 C2 1.414(10) . ?
C1 C6 1.417(9) . ?
C2 C3 1.361(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(10) . ?
C4 Cl1 1.742(7) . ?
C5 C6 1.418(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(10) . ?
C7 N1 1.263(9) . ?
C7 H7 0.9500 . ?
C8 N1 1.482(8) . ?
C8 C9 1.491(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10' 1.35(2) . ?
C9 C10 1.35(2) . ?
C9 S1' 1.649(10) . ?
C9 S1 1.666(10) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 S1 1.700(17) . ?
C12 H12 0.9500 . ?
C10' C11' 1.36(2) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.35(2) . ?
C11' H11' 0.9500 . ?
C12' S1' 1.693(17) . ?
C12' H12' 0.9500 . ?

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 122.4(3) 2_657 . ?
O1 Zn1 N1 113.0(2) 2_657 . ?
O1 Zn1 N1 95.5(2) . . ?
O1 Zn1 N1 95.5(2) 2_657 2_657 ?
O1 Zn1 N1 113.0(2) . 2_657 ?
N1 Zn1 N1 119.2(3) . 2_657 ?
O1 C1 C2 119.1(6) . . ?
O1 C1 C6 123.8(6) . . ?
C2 C1 C6 117.0(6) . . ?
C3 C2 C1 122.5(7) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 Cl1 119.8(6) . . ?
C3 C4 Cl1 120.1(5) . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C7 124.9(6) . . ?
C5 C6 C7 117.0(6) . . ?
N1 C7 C6 127.5(6) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N1 C8 C9 111.3(6) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C7 N1 C8 117.3(5) . . ?
C7 N1 Zn1 120.1(4) . . ?
C8 N1 Zn1 122.4(4) . . ?
C1 O1 Zn1 123.5(5) . . ?
C10' C9 C8 129.0(15) . . ?
C10 C9 C8 125.9(16) . . ?
C10' C9 S1' 108.8(15) . . ?
C8 C9 S1' 122.2(6) . . ?
C10 C9 S1 106.3(15) . . ?
C8 C9 S1 127.9(6) . . ?
C9 C10 C11 124(3) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 102(3) . . ?
C10 C11 H11 128.8 . . ?
C12 C11 H11 128.8 . . ?
C11 C12 S1 116(2) . . ?
C11 C12 H12 122.0 . . ?
S1 C12 H12 122.0 . . ?
C9 S1 C12 91.7(11) . . ?
C9 C10' C11' 120(3) . . ?
C9 C10' H10' 120.2 . . ?
C11' C10' H10' 120.2 . . ?
C12' C11' C10' 105(2) . . ?
C12' C11' H11' 127.4 . . ?
C10' C11' H11' 127.4 . . ?
C11' C12' S1' 115.2(17) . . ?
C11' C12' H12' 122.4 . . ?
S1' C12' H12' 122.4 . . ?
C9 S1' C12' 91.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.5(6) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C1 C2 C3 C4 1.2(11) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C2 C3 C4 Cl1 -177.7(6) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
Cl1 C4 C5 C6 176.4(5) . . . . ?
O1 C1 C6 C5 -179.7(7) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
O1 C1 C6 C7 1.4(10) . . . . ?
C2 C1 C6 C7 -179.9(6) . . . . ?
C4 C5 C6 C1 1.5(10) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
C1 C6 C7 N1 -7.5(11) . . . . ?
C5 C6 C7 N1 173.6(7) . . . . ?
C6 C7 N1 C8 178.7(7) . . . . ?
C6 C7 N1 Zn1 -5.9(10) . . . . ?
C9 C8 N1 C7 -99.7(7) . . . . ?
C9 C8 N1 Zn1 85.0(6) . . . . ?
C2 C1 O1 Zn1 -161.2(5) . . . . ?
C6 C1 O1 Zn1 17.5(9) . . . . ?
N1 C8 C9 C10' -97(3) . . . . ?
N1 C8 C9 C10 82(3) . . . . ?
N1 C8 C9 S1' 80.6(9) . . . . ?
N1 C8 C9 S1 -98.7(9) . . . . ?
C8 C9 C10 C11 -177(4) . . . . ?
S1 C9 C10 C11 3(6) . . . . ?
C9 C10 C11 C12 -3(6) . . . . ?
C10 C11 C12 S1 2(4) . . . . ?
C10 C9 S1 C12 -2(3) . . . . ?
C8 C9 S1 C12 178.7(10) . . . . ?
C11 C12 S1 C9 0(2) . . . . ?
C8 C9 C10' C11' 179(3) . . . . ?
S1' C9 C10' C11' 1(5) . . . . ?
C9 C10' C11' C12' 0(5) . . . . ?
C10' C11' C12' S1' -1(4) . . . . ?
C10' C9 S1' C12' -2(3) . . . . ?
C8 C9 S1' C12' -179.9(10) . . . . ?
C11' C12' S1' C9 2(2) . . . . ?

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
C7 H7 Cl1 0.95 2.79 3.743(7) 177.0 4_556 yes
C8 H8A O1 0.99 2.32 3.202(8) 147.3 2_667 yes
C12'^b H12'^b Cl1 0.95 2.93 3.82(2) 156.6 3_545 yes

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091

