# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2082615'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-05-09 deposited with the CCDC.	2022-02-21 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            'C43 H45 Cl N6 O10 Zn'
_chemical_formula_weight         906.67

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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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                   21.1405(7)
_cell_length_b                   17.9407(5)
_cell_length_c                   22.1292(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8393.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      79.30

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.954
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100629
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.799
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7565
_reflns_number_gt                7297
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0468P)²+13.6037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7565
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_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 0.67263(2) 0.51241(2) 0.75458(2) 0.02048(10) Uani 1 1 d . . . . .
Cl1 Cl 0.69891(4) 0.65011(4) 0.53059(3) 0.04150(18) Uani 1 1 d . . . . .
O3W O 0.82973(7) 0.43894(8) 0.57426(6) 0.0343(4) Uani 1 1 d G . . . .
H3WA H 0.859829 0.464850 0.557603 0.052 Uiso 1 1 d G U . . .
H3WB H 0.841351 0.392778 0.569379 0.052 Uiso 1 1 d G U . . .
O1W O 0.61857(8) 0.79674(8) 0.56039(6) 0.0374(4) Uani 1 1 d G . . . .
H1WA H 0.582691 0.800421 0.541390 0.056 Uiso 1 1 d G U . . .
H1WB H 0.634859 0.755177 0.547310 0.056 Uiso 1 1 d G U . . .
O4W O 0.58154(8) 0.48220(9) 1.00729(6) 0.0350(4) Uani 1 1 d G . . . .
H4WA H 0.562300 0.516938 0.986939 0.052 Uiso 1 1 d G U . . .
H4WB H 0.551035 0.456022 1.023122 0.052 Uiso 1 1 d G U . . .
O1 O 0.52091(9) 0.59318(11) 0.93952(9) 0.0376(4) Uani 1 1 d . . . . .
N1C N 0.74800(9) 0.57925(11) 0.71472(8) 0.0224(4) Uani 1 1 d . . . . .
N10A N 0.68444(9) 0.42628(11) 0.68726(8) 0.0226(4) Uani 1 1 d . . . . .
N10C N 0.68991(9) 0.59606(11) 0.82270(8) 0.0212(4) Uani 1 1 d . . . . .
N1A N 0.74225(9) 0.43913(11) 0.79618(8) 0.0227(4) Uani 1 1 d . . . . .
N1B N 0.59558(9) 0.56125(11) 0.70428(9) 0.0242(4) Uani 1 1 d . . . . .
O5W O 0.66676(10) 0.36553(13) 0.96553(9) 0.0438(5) Uani 1 1 d G . . . .
H5WA H 0.654842 0.406191 0.983736 0.066 Uiso 1 1 d G U . . .
H5WB H 0.702993 0.354622 0.981946 0.066 Uiso 1 1 d G U . . .
O3 O 0.50792(9) 0.69298(12) 0.99884(9) 0.0398(5) Uani 1 1 d . . . . .
O6W O 0.60285(10) 0.22901(12) 0.96887(10) 0.0463(5) Uani 1 1 d G . . . .
H6WA H 0.624138 0.270360 0.972732 0.069 Uiso 1 1 d G U . . .
H6WB H 0.564691 0.240581 0.980207 0.069 Uiso 1 1 d G U . . .
N10B N 0.59003(9) 0.46785(11) 0.79954(9) 0.0241(4) Uani 1 1 d . . . . .
O2W O 0.73913(11) 0.48470(11) 0.49071(9) 0.0427(5) Uani 1 1 d G . . . .
H2WA H 0.762959 0.466513 0.519219 0.064 Uiso 1 1 d G U . . .
H2WB H 0.727808 0.528261 0.503917 0.064 Uiso 1 1 d G U . . .
C11A C 0.76285(10) 0.38499(13) 0.75806(10) 0.0219(5) Uani 1 1 d . . . . .
C11C C 0.77104(10) 0.63212(13) 0.75303(10) 0.0211(5) Uani 1 1 d . . . . .
C13C C 0.74044(10) 0.64055(12) 0.81071(10) 0.0203(5) Uani 1 1 d . . . . .
C13A C 0.73166(10) 0.37782(13) 0.70034(10) 0.0214(5) Uani 1 1 d . . . . .
C11B C 0.53751(11) 0.53814(13) 0.72254(12) 0.0252(5) Uani 1 1 d . . . . .
C13B C 0.53446(11) 0.48960(13) 0.77412(12) 0.0257(5) Uani 1 1 d . . . . .
C12A C 0.81187(11) 0.33543(14) 0.77346(11) 0.0257(5) Uani 1 1 d . . . . .
C2C C 0.77519(11) 0.57197(15) 0.66081(10) 0.0265(5) Uani 1 1 d . . . . .
H2C H 0.759586 0.534929 0.633996 0.032 Uiso 1 1 calc R U . . .
C5 C 0.51395(11) 0.68168(14) 0.83592(11) 0.0277(5) Uani 1 1 d . . . . .
H5 H 0.521088 0.629616 0.832032 0.033 Uiso 1 1 calc R U . . .
C12C C 0.82208(11) 0.67882(14) 0.73789(11) 0.0243(5) Uani 1 1 d . . . . .
C14C C 0.76257(11) 0.69446(13) 0.85175(10) 0.0240(5) Uani 1 1 d . . . . .
C6C C 0.81527(12) 0.74027(14) 0.83536(11) 0.0283(5) Uani 1 1 d . . . . .
H6C H 0.830688 0.776234 0.863217 0.034 Uiso 1 1 calc R U . . .
C14A C 0.75022(12) 0.32062(13) 0.66054(11) 0.0264(5) Uani 1 1 d . . . . .
C2A C 0.76930(11) 0.44474(15) 0.85030(11) 0.0279(5) Uani 1 1 d . . . . .
H2A H 0.754863 0.482371 0.877170 0.033 Uiso 1 1 calc R U . . .
C4 C 0.50876(11) 0.71239(15) 0.89272(12) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.50902(12) 0.72470(16) 0.78462(12) 0.0321(6) Uani 1 1 d . . . . .
H6 H 0.512493 0.702240 0.745889 0.039 Uiso 1 1 calc R U . . .
C5C C 0.84354(11) 0.73310(14) 0.78064(11) 0.0281(5) Uani 1 1 d . . . . .
H5C H 0.878098 0.764572 0.770535 0.034 Uiso 1 1 calc R U . . .
C8C C 0.67945(12) 0.65626(14) 0.91892(11) 0.0277(5) Uani 1 1 d . . . . .
H8C H 0.657371 0.660249 0.956172 0.033 Uiso 1 1 calc R U . . .
C9C C 0.66045(11) 0.60424(14) 0.87526(10) 0.0248(5) Uani 1 1 d . . . . .
H9C H 0.624932 0.573504 0.883660 0.030 Uiso 1 1 calc R U . . .
C7C C 0.73035(12) 0.70128(14) 0.90709(11) 0.0279(5) Uani 1 1 d . . . . .
H7C H 0.743805 0.736924 0.936124 0.033 Uiso 1 1 calc R U . . .
C8A C 0.66811(12) 0.36115(14) 0.59373(11) 0.0295(5) Uani 1 1 d . . . . .
H8A H 0.644424 0.356235 0.557462 0.035 Uiso 1 1 calc R U . . .
C3C C 0.82590(11) 0.61666(15) 0.64189(11) 0.0293(5) Uani 1 1 d . . . . .
H3C H 0.843916 0.609873 0.602946 0.035 Uiso 1 1 calc R U . . .
C9A C 0.65366(11) 0.41778(14) 0.63502(10) 0.0257(5) Uani 1 1 d . . . . .
H9A H 0.620563 0.451599 0.625466 0.031 Uiso 1 1 calc R U . . .
C9B C 0.58774(13) 0.42333(14) 0.84766(11) 0.0313(6) Uani 1 1 d . . . . .
H9B H 0.626288 0.408011 0.865887 0.038 Uiso 1 1 calc R U . . .
C14B C 0.47507(12) 0.46606(14) 0.79576(13) 0.0333(6) Uani 1 1 d . . . . .
C9 C 0.50001(12) 0.78837(16) 0.89800(13) 0.0350(6) Uani 1 1 d . . . . .
H9 H 0.497602 0.810541 0.936921 0.042 Uiso 1 1 calc R U . . .
C4C C 0.84924(11) 0.67013(15) 0.67998(11) 0.0283(5) Uani 1 1 d . . . . .
H4C H 0.883334 0.701059 0.667600 0.034 Uiso 1 1 calc R U . . .
C7A C 0.71645(12) 0.31307(14) 0.60596(11) 0.0300(5) Uani 1 1 d . . . . .
H7A H 0.727225 0.274935 0.578009 0.036 Uiso 1 1 calc R U . . .
C7 C 0.49906(12) 0.80037(16) 0.78951(13) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.495189 0.830279 0.754274 0.044 Uiso 1 1 calc R U . . .
C6A C 0.80097(12) 0.27233(14) 0.67717(12) 0.0309(6) Uani 1 1 d . . . . .
H6A H 0.814264 0.234642 0.649818 0.037 Uiso 1 1 calc R U . . .
C4A C 0.83951(11) 0.34317(15) 0.83118(11) 0.0292(5) Uani 1 1 d . . . . .
H4A H 0.872701 0.310807 0.843395 0.035 Uiso 1 1 calc R U . . .
C5A C 0.83047(12) 0.27918(14) 0.73103(12) 0.0302(6) Uani 1 1 d . . . . .
H5A H 0.864059 0.246197 0.740938 0.036 Uiso 1 1 calc R U . . .
C3A C 0.81824(12) 0.39745(16) 0.86933(11) 0.0307(6) Uani 1 1 d . . . . .
H3A H 0.836381 0.403130 0.908333 0.037 Uiso 1 1 calc R U . . .
C2B C 0.59923(13) 0.60546(15) 0.65616(12) 0.0330(6) Uani 1 1 d . . . . .
H2B H 0.639798 0.621095 0.642722 0.040 Uiso 1 1 calc R U . . .
C2 C 0.51290(11) 0.66208(15) 0.94798(12) 0.0316(6) Uani 1 1 d . . . . .
C12B C 0.48170(12) 0.55983(15) 0.69280(14) 0.0367(6) Uani 1 1 d . . . . .
C8 C 0.49472(13) 0.83257(15) 0.84670(15) 0.0401(7) Uani 1 1 d . . . . .
H8 H 0.488138 0.884733 0.850584 0.048 Uiso 1 1 calc R U . . .
C7B C 0.47464(14) 0.41932(16) 0.84652(13) 0.0412(7) Uani 1 1 d . . . . .
H7B H 0.435610 0.402444 0.862804 0.049 Uiso 1 1 calc R U . . .
C8B C 0.53024(15) 0.39812(16) 0.87250(12) 0.0409(7) Uani 1 1 d . . . . .
H8B H 0.530221 0.366645 0.907025 0.049 Uiso 1 1 calc R U . . .
C3B C 0.54581(15) 0.62992(17) 0.62448(14) 0.0455(7) Uani 1 1 d . . . . .
H3B H 0.550272 0.661912 0.590540 0.055 Uiso 1 1 calc R U . . .
C5B C 0.42211(13) 0.53390(17) 0.71477(17) 0.0445(8) Uani 1 1 d . . . . .
H5B H 0.384322 0.547790 0.694449 0.053 Uiso 1 1 calc R U . . .
C4B C 0.48744(15) 0.60741(17) 0.64282(15) 0.0466(8) Uani 1 1 d . . . . .
H4B H 0.450767 0.623822 0.621876 0.056 Uiso 1 1 calc R U . . .
C6B C 0.41896(12) 0.48999(17) 0.76396(17) 0.0474(9) Uani 1 1 d . . . . .
H6B H 0.378704 0.474281 0.778183 0.057 Uiso 1 1 calc R U . . .
O7W O 0.86104(10) 0.58442(12) 0.93646(8) 0.0464(5) Uani 1 1 d G . . . .
H7WA H 0.826310 0.570742 0.954402 0.070 Uiso 1 1 d G U . . .
H7WB H 0.867257 0.629894 0.948777 0.070 Uiso 1 1 d G U . . .
O8W O 0.57959(18) 0.5176(3) 0.51164(13) 0.0695(16) Uani 0.5 1 d G . P A 1
H8WA H 0.595516 0.485871 0.486171 0.104 Uiso 0.5 1 d G U P B 1
H8WB H 0.572446 0.557417 0.490283 0.104 Uiso 0.5 1 d G U P C 1
O9W O 0.5439(2) 0.4531(3) 0.53298(16) 0.0719(15) Uani 0.5 1 d G . P A -1
H9WA H 0.517456 0.452587 0.562999 0.108 Uiso 0.5 1 d G U P D -1
H9WB H 0.532196 0.486702 0.506801 0.108 Uiso 0.5 1 d G U P E -1


_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 N10C 2.1582(19) . ?
Zn1 N1B 2.1585(19) . ?
Zn1 N10A 2.161(2) . ?
Zn1 N10B 2.1629(19) . ?
Zn1 N1A 2.1779(19) . ?
Zn1 N1C 2.1806(19) . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8705 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8710 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8713 . ?
O1 C2 1.262(3) . ?
N1C C2C 1.331(3) . ?
N1C C11C 1.362(3) . ?
N10A C9A 1.335(3) . ?
N10A C13A 1.355(3) . ?
N10C C9C 1.327(3) . ?
N10C C13C 1.360(3) . ?
N1A C2A 1.331(3) . ?
N1A C11A 1.358(3) . ?
N1B C2B 1.330(3) . ?
N1B C11B 1.357(3) . ?
O5W H5WA 0.8706 . ?
O5W H5WB 0.8700 . ?
O3 C2 1.259(3) . ?
O6W H6WA 0.8719 . ?
O6W H6WB 0.8700 . ?
N10B C9B 1.332(3) . ?
N10B C13B 1.360(3) . ?
O2W H2WA 0.8708 . ?
O2W H2WB 0.8680 . ?
C11A C12A 1.407(3) . ?
C11A C13A 1.443(3) . ?
C11C C12C 1.407(3) . ?
C11C C13C 1.439(3) . ?
C13C C14C 1.407(3) . ?
C13A C14A 1.408(3) . ?
C11B C12B 1.406(3) . ?
C11B C13B 1.437(4) . ?
C13B C14B 1.409(3) . ?
C12A C4A 1.411(4) . ?
C12A C5A 1.433(4) . ?
C2C C3C 1.403(3) . ?
C2C H2C 0.9500 . ?
C5 C6 1.377(4) . ?
C5 C4 1.377(4) . ?
C5 H5 0.9500 . ?
C12C C4C 1.413(3) . ?
C12C C5C 1.431(4) . ?
C14C C7C 1.407(3) . ?
C14C C6C 1.431(3) . ?
C6C C5C 1.356(4) . ?
C6C H6C 0.9500 . ?
C14A C7A 1.410(4) . ?
C14A C6A 1.427(4) . ?
C2A C3A 1.403(4) . ?
C2A H2A 0.9500 . ?
C4 C9 1.381(4) . ?
C4 C2 1.522(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C5C H5C 0.9500 . ?
C8C C7C 1.371(4) . ?
C8C C9C 1.402(4) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
C7C H7C 0.9500 . ?
C8A C7A 1.364(4) . ?
C8A C9A 1.400(4) . ?
C8A H8A 0.9500 . ?
C3C C4C 1.369(4) . ?
C3C H3C 0.9500 . ?
C9A H9A 0.9500 . ?
C9B C8B 1.409(4) . ?
C9B H9B 0.9500 . ?
C14B C7B 1.402(4) . ?
C14B C6B 1.445(4) . ?
C9 C8 1.389(4) . ?
C9 H9 0.9500 . ?
C4C H4C 0.9500 . ?
C7A H7A 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C6A C5A 1.351(4) . ?
C6A H6A 0.9500 . ?
C4A C3A 1.365(4) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C3A H3A 0.9500 . ?
C2B C3B 1.400(4) . ?
C2B H2B 0.9500 . ?
C12B C4B 1.402(5) . ?
C12B C5B 1.428(4) . ?
C8 H8 0.9500 . ?
C7B C8B 1.363(5) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C3B C4B 1.360(5) . ?
C3B H3B 0.9500 . ?
C5B C6B 1.345(5) . ?
C5B H5B 0.9500 . ?
C4B H4B 0.9500 . ?
C6B H6B 0.9500 . ?
O7W H7WA 0.8700 . ?
O7W H7WB 0.8701 . ?
O8W O9W 1.4601 . ?
O8W H8WA 0.8695 . ?
O8W H8WB 0.8691 . ?
O9W H9WA 0.8684 . ?
O9W H9WB 0.8718 . ?

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
N10C Zn1 N1B 101.87(7) . . ?
N10C Zn1 N10A 163.58(7) . . ?
N1B Zn1 N10A 91.26(7) . . ?
N10C Zn1 N10B 94.15(7) . . ?
N1B Zn1 N10B 77.18(8) . . ?
N10A Zn1 N10B 98.40(7) . . ?
N10C Zn1 N1A 90.58(7) . . ?
N1B Zn1 N1A 166.66(8) . . ?
N10A Zn1 N1A 77.38(7) . . ?
N10B Zn1 N1A 97.36(7) . . ?
N10C Zn1 N1C 77.08(7) . . ?
N1B Zn1 N1C 96.87(7) . . ?
N10A Zn1 N1C 91.72(7) . . ?
N10B Zn1 N1C 168.31(8) . . ?
N1A Zn1 N1C 90.52(7) . . ?
H3WA O3W H3WB 104.4 . . ?
H1WA O1W H1WB 104.4 . . ?
H4WA O4W H4WB 104.4 . . ?
C2C N1C C11C 118.2(2) . . ?
C2C N1C Zn1 128.63(17) . . ?
C11C N1C Zn1 113.11(14) . . ?
C9A N10A C13A 118.1(2) . . ?
C9A N10A Zn1 128.47(17) . . ?
C13A N10A Zn1 113.37(15) . . ?
C9C N10C C13C 118.3(2) . . ?
C9C N10C Zn1 127.56(16) . . ?
C13C N10C Zn1 113.88(14) . . ?
C2A N1A C11A 118.4(2) . . ?
C2A N1A Zn1 128.69(17) . . ?
C11A N1A Zn1 112.69(14) . . ?
C2B N1B C11B 118.2(2) . . ?
C2B N1B Zn1 127.67(17) . . ?
C11B N1B Zn1 113.89(16) . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.3 . . ?
C9B N10B C13B 118.1(2) . . ?
C9B N10B Zn1 128.23(18) . . ?
C13B N10B Zn1 113.65(16) . . ?
H2WA O2W H2WB 104.6 . . ?
N1A C11A C12A 122.5(2) . . ?
N1A C11A C13A 117.8(2) . . ?
C12A C11A C13A 119.6(2) . . ?
N1C C11C C12C 122.7(2) . . ?
N1C C11C C13C 117.7(2) . . ?
C12C C11C C13C 119.6(2) . . ?
N10C C13C C14C 122.6(2) . . ?
N10C C13C C11C 117.7(2) . . ?
C14C C13C C11C 119.7(2) . . ?
N10A C13A C14A 122.6(2) . . ?
N10A C13A C11A 117.9(2) . . ?
C14A C13A C11A 119.4(2) . . ?
N1B C11B C12B 122.4(2) . . ?
N1B C11B C13B 117.5(2) . . ?
C12B C11B C13B 120.1(2) . . ?
N10B C13B C14B 122.9(2) . . ?
N10B C13B C11B 117.6(2) . . ?
C14B C13B C11B 119.5(2) . . ?
C11A C12A C4A 117.5(2) . . ?
C11A C12A C5A 119.2(2) . . ?
C4A C12A C5A 123.3(2) . . ?
N1C C2C C3C 122.8(2) . . ?
N1C C2C H2C 118.6 . . ?
C3C C2C H2C 118.6 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C11C C12C C4C 117.5(2) . . ?
C11C C12C C5C 119.4(2) . . ?
C4C C12C C5C 123.1(2) . . ?
C7C C14C C13C 117.4(2) . . ?
C7C C14C C6C 123.2(2) . . ?
C13C C14C C6C 119.3(2) . . ?
C5C C6C C14C 121.0(2) . . ?
C5C C6C H6C 119.5 . . ?
C14C C6C H6C 119.5 . . ?
C13A C14A C7A 117.7(2) . . ?
C13A C14A C6A 119.4(2) . . ?
C7A C14A C6A 122.9(2) . . ?
N1A C2A C3A 122.8(2) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C2 119.4(2) . . ?
C9 C4 C2 121.7(2) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6C C5C C12C 121.0(2) . . ?
C6C C5C H5C 119.5 . . ?
C12C C5C H5C 119.5 . . ?
C7C C8C C9C 119.0(2) . . ?
C7C C8C H8C 120.5 . . ?
C9C C8C H8C 120.5 . . ?
N10C C9C C8C 122.9(2) . . ?
N10C C9C H9C 118.6 . . ?
C8C C9C H9C 118.6 . . ?
C8C C7C C14C 119.7(2) . . ?
C8C C7C H7C 120.2 . . ?
C14C C7C H7C 120.2 . . ?
C7A C8A C9A 119.5(2) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C4C C3C C2C 119.5(2) . . ?
C4C C3C H3C 120.3 . . ?
C2C C3C H3C 120.3 . . ?
N10A C9A C8A 122.8(2) . . ?
N10A C9A H9A 118.6 . . ?
C8A C9A H9A 118.6 . . ?
N10B C9B C8B 122.4(3) . . ?
N10B C9B H9B 118.8 . . ?
C8B C9B H9B 118.8 . . ?
C7B C14B C13B 117.2(3) . . ?
C7B C14B C6B 124.2(3) . . ?
C13B C14B C6B 118.5(3) . . ?
C4 C9 C8 120.3(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C3C C4C C12C 119.3(2) . . ?
C3C C4C H4C 120.4 . . ?
C12C C4C H4C 120.3 . . ?
C8A C7A C14A 119.3(2) . . ?
C8A C7A H7A 120.4 . . ?
C14A C7A H7A 120.4 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C5A C6A C14A 121.3(2) . . ?
C5A C6A H6A 119.4 . . ?
C14A C6A H6A 119.4 . . ?
C3A C4A C12A 119.6(2) . . ?
C3A C4A H4A 120.2 . . ?
C12A C4A H4A 120.2 . . ?
C6A C5A C12A 121.0(2) . . ?
C6A C5A H5A 119.5 . . ?
C12A C5A H5A 119.5 . . ?
C4A C3A C2A 119.3(2) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
N1B C2B C3B 122.8(3) . . ?
N1B C2B H2B 118.6 . . ?
C3B C2B H2B 118.6 . . ?
O3 C2 O1 125.1(2) . . ?
O3 C2 C4 116.9(2) . . ?
O1 C2 C4 118.0(2) . . ?
C4B C12B C11B 117.7(3) . . ?
C4B C12B C5B 122.9(3) . . ?
C11B C12B C5B 119.4(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8B C7B C14B 120.0(2) . . ?
C8B C7B H7B 120.0 . . ?
C14B C7B H7B 120.0 . . ?
C7B C8B C9B 119.3(3) . . ?
C7B C8B H8B 120.3 . . ?
C9B C8B H8B 120.3 . . ?
C4B C3B C2B 119.3(3) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C6B C5B C12B 120.7(3) . . ?
C6B C5B H5B 119.7 . . ?
C12B C5B H5B 119.7 . . ?
C3B C4B C12B 119.6(3) . . ?
C3B C4B H4B 120.2 . . ?
C12B C4B H4B 120.2 . . ?
C5B C6B C14B 121.8(3) . . ?
C5B C6B H6B 119.1 . . ?
C14B C6B H6B 119.1 . . ?
H7WA O7W H7WB 104.4 . . ?
O9W O8W H8WA 83.7 . . ?
O9W O8W H8WB 137.5 . . ?
H8WA O8W H8WB 104.7 . . ?
O8W O9W H9WA 126.1 . . ?
O8W O9W H9WB 52.0 . . ?
H9WA O9W H9WB 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
C2A N1A C11A C12A -0.6(3) . . . . ?
Zn1 N1A C11A C12A 174.27(17) . . . . ?
C2A N1A C11A C13A 177.9(2) . . . . ?
Zn1 N1A C11A C13A -7.2(2) . . . . ?
C2C N1C C11C C12C -0.1(3) . . . . ?
Zn1 N1C C11C C12C 176.51(17) . . . . ?
C2C N1C C11C C13C 178.7(2) . . . . ?
Zn1 N1C C11C C13C -4.7(2) . . . . ?
C9C N10C C13C C14C 0.2(3) . . . . ?
Zn1 N10C C13C C14C -174.78(17) . . . . ?
C9C N10C C13C C11C -178.7(2) . . . . ?
Zn1 N10C C13C C11C 6.4(2) . . . . ?
N1C C11C C13C N10C -1.1(3) . . . . ?
C12C C11C C13C N10C 177.8(2) . . . . ?
N1C C11C C13C C14C -180.0(2) . . . . ?
C12C C11C C13C C14C -1.1(3) . . . . ?
C9A N10A C13A C14A 1.6(3) . . . . ?
Zn1 N10A C13A C14A -175.48(17) . . . . ?
C9A N10A C13A C11A -177.2(2) . . . . ?
Zn1 N10A C13A C11A 5.8(2) . . . . ?
N1A C11A C13A N10A 1.1(3) . . . . ?
C12A C11A C13A N10A 179.6(2) . . . . ?
N1A C11A C13A C14A -177.7(2) . . . . ?
C12A C11A C13A C14A 0.8(3) . . . . ?
C2B N1B C11B C12B -0.6(4) . . . . ?
Zn1 N1B C11B C12B -175.72(19) . . . . ?
C2B N1B C11B C13B 179.2(2) . . . . ?
Zn1 N1B C11B C13B 4.1(3) . . . . ?
C9B N10B C13B C14B -1.2(3) . . . . ?
Zn1 N10B C13B C14B 179.01(18) . . . . ?
C9B N10B C13B C11B 179.5(2) . . . . ?
Zn1 N10B C13B C11B -0.3(3) . . . . ?
N1B C11B C13B N10B -2.6(3) . . . . ?
C12B C11B C13B N10B 177.2(2) . . . . ?
N1B C11B C13B C14B 178.1(2) . . . . ?
C12B C11B C13B C14B -2.1(3) . . . . ?
N1A C11A C12A C4A 0.5(3) . . . . ?
C13A C11A C12A C4A -178.0(2) . . . . ?
N1A C11A C12A C5A 179.3(2) . . . . ?
C13A C11A C12A C5A 0.8(3) . . . . ?
C11C N1C C2C C3C -0.5(3) . . . . ?
Zn1 N1C C2C C3C -176.49(18) . . . . ?
N1C C11C C12C C4C 0.8(3) . . . . ?
C13C C11C C12C C4C -177.9(2) . . . . ?
N1C C11C C12C C5C 180.0(2) . . . . ?
C13C C11C C12C C5C 1.2(3) . . . . ?
N10C C13C C14C C7C 0.1(3) . . . . ?
C11C C13C C14C C7C 179.0(2) . . . . ?
N10C C13C C14C C6C -178.7(2) . . . . ?
C11C C13C C14C C6C 0.1(3) . . . . ?
C7C C14C C6C C5C -177.9(2) . . . . ?
C13C C14C C6C C5C 0.9(3) . . . . ?
N10A C13A C14A C7A -1.9(3) . . . . ?
C11A C13A C14A C7A 176.8(2) . . . . ?
N10A C13A C14A C6A 179.2(2) . . . . ?
C11A C13A C14A C6A -2.1(3) . . . . ?
C11A N1A C2A C3A 0.3(4) . . . . ?
Zn1 N1A C2A C3A -173.61(18) . . . . ?
C6 C5 C4 C9 -1.7(4) . . . . ?
C6 C5 C4 C2 178.5(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C14C C6C C5C C12C -0.8(4) . . . . ?
C11C C12C C5C C6C -0.2(4) . . . . ?
C4C C12C C5C C6C 178.9(2) . . . . ?
C13C N10C C9C C8C -0.5(3) . . . . ?
Zn1 N10C C9C C8C 173.68(17) . . . . ?
C7C C8C C9C N10C 0.5(4) . . . . ?
C9C C8C C7C C14C -0.2(4) . . . . ?
C13C C14C C7C C8C -0.1(3) . . . . ?
C6C C14C C7C C8C 178.7(2) . . . . ?
N1C C2C C3C C4C 0.3(4) . . . . ?
C13A N10A C9A C8A 0.2(3) . . . . ?
Zn1 N10A C9A C8A 176.73(17) . . . . ?
C7A C8A C9A N10A -1.5(4) . . . . ?
C13B N10B C9B C8B 0.3(4) . . . . ?
Zn1 N10B C9B C8B -179.90(18) . . . . ?
N10B C13B C14B C7B 1.3(4) . . . . ?
C11B C13B C14B C7B -179.4(2) . . . . ?
N10B C13B C14B C6B -177.5(2) . . . . ?
C11B C13B C14B C6B 1.8(3) . . . . ?
C5 C4 C9 C8 1.9(4) . . . . ?
C2 C4 C9 C8 -178.3(2) . . . . ?
C2C C3C C4C C12C 0.5(4) . . . . ?
C11C C12C C4C C3C -1.1(3) . . . . ?
C5C C12C C4C C3C 179.9(2) . . . . ?
C9A C8A C7A C14A 1.1(4) . . . . ?
C13A C14A C7A C8A 0.5(3) . . . . ?
C6A C14A C7A C8A 179.4(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C13A C14A C6A C5A 1.8(4) . . . . ?
C7A C14A C6A C5A -177.1(2) . . . . ?
C11A C12A C4A C3A -0.1(3) . . . . ?
C5A C12A C4A C3A -178.8(2) . . . . ?
C14A C6A C5A C12A -0.1(4) . . . . ?
C11A C12A C5A C6A -1.2(4) . . . . ?
C4A C12A C5A C6A 177.6(2) . . . . ?
C12A C4A C3A C2A -0.2(4) . . . . ?
N1A C2A C3A C4A 0.1(4) . . . . ?
C11B N1B C2B C3B 1.1(4) . . . . ?
Zn1 N1B C2B C3B 175.5(2) . . . . ?
C5 C4 C2 O3 179.9(2) . . . . ?
C9 C4 C2 O3 0.1(4) . . . . ?
C5 C4 C2 O1 -0.1(3) . . . . ?
C9 C4 C2 O1 180.0(2) . . . . ?
N1B C11B C12B C4B -0.4(4) . . . . ?
C13B C11B C12B C4B 179.8(2) . . . . ?
N1B C11B C12B C5B -179.5(2) . . . . ?
C13B C11B C12B C5B 0.7(4) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C13B C14B C7B C8B -0.5(4) . . . . ?
C6B C14B C7B C8B 178.2(2) . . . . ?
C14B C7B C8B C9B -0.3(4) . . . . ?
N10B C9B C8B C7B 0.4(4) . . . . ?
N1B C2B C3B C4B -0.7(5) . . . . ?
C4B C12B C5B C6B -178.1(3) . . . . ?
C11B C12B C5B C6B 1.0(4) . . . . ?
C2B C3B C4B C12B -0.4(5) . . . . ?
C11B C12B C4B C3B 0.8(4) . . . . ?
C5B C12B C4B C3B 179.9(3) . . . . ?
C12B C5B C6B C14B -1.3(4) . . . . ?
C7B C14B C6B C5B -178.8(3) . . . . ?
C13B C14B C6B C5B -0.1(4) . . . . ?

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
O3W H3WB O1W 0.87 1.93 2.7922(17) 170.3 8_755 yes
O3W H3WA O4W 0.87 1.92 2.778(3) 169.5 2_664 yes
O1W H1WA O3 0.87 1.84 2.713(3) 178.1 7_575 yes
O4W H4WA O1 0.87 1.93 2.803(2) 178.3 . yes
O4W H4WB O1 0.87 1.94 2.812(2) 174.4 5_667 yes
O5W H5WA O4W 0.87 2.13 2.912(3) 149.4 . yes
O6W H6WA O5W 0.87 1.94 2.798(3) 169.1 . yes
O6W H6WB O3 0.87 2.00 2.820(3) 157.2 5_667 yes
O2W H2WA O3W 0.87 1.93 2.786(3) 167.7 . yes
O7W H7WB O6W 0.87 1.94 2.797(3) 168.8 8_765 yes
O7W H7WA O2W 0.87 1.88 2.732(3) 164.4 2_665 yes
O8W^a H8WA^a O7W 0.87 1.91 2.774(5) 173.2 2_664 yes
O1W H1WB Cl1 0.87 2.35 3.2001(15) 165.2 . yes
O5W H5WB Cl1 0.87 2.34 3.196(2) 168.9 2_665 yes
O2W H2WB Cl1 0.87 2.35 3.211(2) 174.7 . yes
C2C H2C O3W 0.95 2.63 3.270(3) 125.2 . yes
C9C H9C O1 0.95 2.55 3.281(3) 134.2 . yes
C9A H9A O9W^a 0.95 2.61 3.299(4) 129.7 . yes
C9B H9B O5W 0.95 2.48 3.267(4) 139.5 . yes
C4B H4B O7W 0.95 2.40 3.223(3) 144.7 6_557 yes

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2082616'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-05-09 deposited with the CCDC.	2022-02-21 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            'C45 H33 Cl N4 O6 Zn'
_chemical_formula_weight         826.57

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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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                   16.7802(15)
_cell_length_b                   18.5879(16)
_cell_length_c                   13.4134(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.467(2)
_cell_angle_gamma                90
_cell_volume                     3837.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5768
_cell_measurement_theta_min      3.728
_cell_measurement_theta_max      68.351

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.992
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3472
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.728
_diffrn_reflns_theta_max         68.382
_diffrn_reflns_theta_full        67.679
_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 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3472
_reflns_number_gt                3432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+71.5072P] 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         3472
_refine_ls_number_parameters     262
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1243
_refine_ls_wR_factor_ref         0.3151
_refine_ls_wR_factor_gt          0.3147
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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 0.74808(7) 0.750000 0.0305(5) Uani 1 2 d S T P . .
Cl1 Cl 1.000000 0.69370(13) 0.750000 0.0442(7) Uani 1 2 d S T P . .
O1A O 0.4553(3) 0.6434(3) 0.6647(5) 0.0481(14) Uani 1 1 d . . . . .
N10 N 0.5984(4) 0.7476(3) 0.6859(5) 0.0348(14) Uani 1 1 d . . . . .
O1B O 0.9449(4) 0.6073(3) 0.5386(6) 0.0569(17) Uani 1 1 d . . . . .
H1B H 0.953702 0.640763 0.583910 0.085 Uiso 1 1 calc R U . . .
N1 N 0.5975(4) 0.8086(3) 0.8670(5) 0.0299(12) Uani 1 1 d . . . . .
O3B O 0.8055(5) 0.6289(4) 0.5065(6) 0.0639(19) Uani 1 1 d . . . . .
C11 C 0.6745(4) 0.8062(3) 0.8554(6) 0.0299(15) Uani 1 1 d . . . . .
C13 C 0.6753(5) 0.7727(4) 0.7608(6) 0.0313(15) Uani 1 1 d . . . . .
C14 C 0.7544(5) 0.7650(4) 0.7478(7) 0.0383(17) Uani 1 1 d . . . . .
C2 C 0.5956(5) 0.8404(4) 0.9556(6) 0.0364(17) Uani 1 1 d . . . . .
H2 H 0.542336 0.842102 0.964677 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8322(5) 0.7928(5) 0.8293(7) 0.0429(18) Uani 1 1 d . . . . .
H6 H 0.885835 0.787111 0.821825 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7518(5) 0.8348(4) 0.9333(6) 0.0357(16) Uani 1 1 d . . . . .
C2A C 0.500000 0.6110(6) 0.750000 0.046(3) Uani 1 2 d S T P . .
C3 C 0.6689(5) 0.8709(4) 1.0344(6) 0.0400(17) Uani 1 1 d . . . . .
H3 H 0.664587 0.893766 1.095475 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5984(5) 0.7165(4) 0.5974(6) 0.0389(17) Uani 1 1 d . . . . .
H9 H 0.544679 0.699568 0.544771 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8304(5) 0.8271(4) 0.9164(7) 0.0433(19) Uani 1 1 d . . . . .
H5 H 0.882663 0.846869 0.968286 0.052 Uiso 1 1 calc R U . . .
C4B C 0.8365(6) 0.5575(4) 0.3794(8) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.7474(5) 0.8686(4) 1.0257(6) 0.0389(17) Uani 1 1 d . . . . .
H4 H 0.797794 0.889103 1.080286 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7514(6) 0.7299(5) 0.6523(7) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.803215 0.722598 0.641029 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6736(6) 0.7069(5) 0.5769(7) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.670285 0.684792 0.511568 0.057 Uiso 1 1 calc R U . . .
C5B C 0.8982(7) 0.5294(4) 0.3442(9) 0.054(2) Uani 1 1 d . . . . .
H5B H 0.958193 0.538632 0.384974 0.065 Uiso 1 1 calc R U . . .
C2B C 0.8599(7) 0.6013(4) 0.4793(8) 0.051(2) Uani 1 1 d . . . . .
C9B C 0.7486(7) 0.5451(5) 0.3149(8) 0.055(2) Uani 1 1 d . . . . .
H9B H 0.705487 0.565665 0.335291 0.065 Uiso 1 1 calc R U . . .
C6B C 0.8733(7) 0.4889(5) 0.2523(9) 0.060(3) Uani 1 1 d . . . . .
H6B H 0.916101 0.469225 0.230535 0.072 Uiso 1 1 calc R U . . .
C8B C 0.7243(7) 0.5043(5) 0.2242(8) 0.056(2) Uani 1 1 d . . . . .
H8B H 0.664356 0.495064 0.183390 0.067 Uiso 1 1 calc R U . . .
C7B C 0.7854(7) 0.4758(5) 0.1896(9) 0.060(3) Uani 1 1 d . . . . .
H7B H 0.767908 0.448084 0.124915 0.072 Uiso 1 1 calc R U . . .
C3A C 0.500000 0.5293(9) 0.750000 0.084(5) Uani 1 2 d DS TU P . .
C6A C 0.500000 0.3960(11) 0.750000 0.101(6) Uani 1 2 d DS TU P . .
H6A H 0.500000 0.344901 0.750000 0.121 Uiso 1 2 calc R U P . .
C4A C 0.4636(9) 0.4986(8) 0.6448(10) 0.118(5) Uani 1 1 d D U . . .
H4A H 0.440298 0.526548 0.580349 0.142 Uiso 1 1 calc R U . . .
C5A C 0.4651(15) 0.4187(10) 0.6443(11) 0.197(11) Uani 1 1 d D U . . .
H5A H 0.445378 0.388771 0.581719 0.237 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.088(6) 2_656 ?
Zn1 N1 2.088(6) . ?
Zn1 N10 2.144(6) . ?
Zn1 N10 2.144(6) 2_656 ?
Zn1 O1A 2.230(6) . ?
Zn1 O1A 2.230(6) 2_656 ?
Zn1 C2A 2.548(12) . ?
O1A C2A 1.245(8) . ?
N10 C9 1.320(9) . ?
N10 C13 1.364(10) . ?
O1B C2B 1.333(12) . ?
O1B H1B 0.8400 . ?
N1 C2 1.339(9) . ?
N1 C11 1.362(9) . ?
O3B C2B 1.223(10) . ?
C11 C12 1.406(10) . ?
C11 C13 1.419(10) . ?
C13 C14 1.413(10) . ?
C14 C7 1.420(12) . ?
C14 C6 1.425(12) . ?
C2 C3 1.383(11) . ?
C2 H2 0.9500 . ?
C6 C5 1.342(12) . ?
C6 H6 0.9500 . ?
C12 C4 1.417(11) . ?
C12 C5 1.431(11) . ?
C2A C3A 1.52(2) . ?
C3 C4 1.370(11) . ?
C3 H3 0.9500 . ?
C9 C8 1.406(11) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C4B C5B 1.399(11) . ?
C4B C9B 1.399(14) . ?
C4B C2B 1.481(13) . ?
C4 H4 0.9500 . ?
C7 C8 1.363(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C5B C6B 1.360(14) . ?
C5B H5B 0.9500 . ?
C9B C8B 1.352(14) . ?
C9B H9B 0.9500 . ?
C6B C7B 1.398(15) . ?
C6B H6B 0.9500 . ?
C8B C7B 1.388(13) . ?
C8B H8B 0.9500 . ?
C7B H7B 0.9500 . ?
C3A C4A 1.415(10) . ?
C3A C4A 1.415(10) 2_656 ?
C6A C5A 1.368(14) 2_656 ?
C6A C5A 1.368(14) . ?
C6A H6A 0.9500 . ?
C4A C5A 1.484(16) . ?
C4A H4A 0.9500 . ?
C5A H5A 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
N1 Zn1 N1 114.8(3) 2_656 . ?
N1 Zn1 N10 101.5(2) 2_656 . ?
N1 Zn1 N10 78.8(2) . . ?
N1 Zn1 N10 78.8(2) 2_656 2_656 ?
N1 Zn1 N10 101.5(2) . 2_656 ?
N10 Zn1 N10 179.5(3) . 2_656 ?
N1 Zn1 O1A 94.7(2) 2_656 . ?
N1 Zn1 O1A 149.2(2) . . ?
N10 Zn1 O1A 86.9(2) . . ?
N10 Zn1 O1A 92.7(2) 2_656 . ?
N1 Zn1 O1A 149.1(2) 2_656 2_656 ?
N1 Zn1 O1A 94.7(2) . 2_656 ?
N10 Zn1 O1A 92.7(2) . 2_656 ?
N10 Zn1 O1A 86.9(2) 2_656 2_656 ?
O1A Zn1 O1A 58.5(3) . 2_656 ?
N1 Zn1 C2A 122.62(15) 2_656 . ?
N1 Zn1 C2A 122.62(15) . . ?
N10 Zn1 C2A 89.76(16) . . ?
N10 Zn1 C2A 89.76(16) 2_656 . ?
O1A Zn1 C2A 29.26(15) . . ?
O1A Zn1 C2A 29.26(16) 2_656 . ?
C2A O1A Zn1 89.7(6) . . ?
C9 N10 C13 118.2(6) . . ?
C9 N10 Zn1 129.7(5) . . ?
C13 N10 Zn1 110.9(4) . . ?
C2B O1B H1B 109.5 . . ?
C2 N1 C11 118.3(6) . . ?
C2 N1 Zn1 128.1(5) . . ?
C11 N1 Zn1 113.0(4) . . ?
N1 C11 C12 122.6(6) . . ?
N1 C11 C13 117.6(6) . . ?
C12 C11 C13 119.7(6) . . ?
N10 C13 C14 122.3(7) . . ?
N10 C13 C11 117.8(6) . . ?
C14 C13 C11 119.9(7) . . ?
C13 C14 C7 117.4(8) . . ?
C13 C14 C6 119.2(7) . . ?
C7 C14 C6 123.4(7) . . ?
N1 C2 C3 122.1(7) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C5 C6 C14 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C14 C6 H6 119.7 . . ?
C11 C12 C4 117.6(7) . . ?
C11 C12 C5 118.7(7) . . ?
C4 C12 C5 123.6(7) . . ?
O1A C2A O1A 122.2(11) 2_656 . ?
O1A C2A C3A 118.9(6) 2_656 . ?
O1A C2A C3A 118.9(6) . . ?
O1A C2A Zn1 61.1(6) 2_656 . ?
O1A C2A Zn1 61.1(6) . . ?
C3A C2A Zn1 180.0 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N10 C9 C8 123.5(8) . . ?
N10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C6 C5 C12 121.8(8) . . ?
C6 C5 H5 119.1 . . ?
C12 C5 H5 119.1 . . ?
C5B C4B C9B 118.0(9) . . ?
C5B C4B C2B 123.0(9) . . ?
C9B C4B C2B 118.9(8) . . ?
C3 C4 C12 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C12 C4 H4 120.8 . . ?
C8 C7 C14 119.5(7) . . ?
C8 C7 H7 120.3 . . ?
C14 C7 H7 120.3 . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C6B C5B C4B 120.7(10) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
O3B C2B O1B 122.3(9) . . ?
O3B C2B C4B 122.7(10) . . ?
O1B C2B C4B 114.9(7) . . ?
C8B C9B C4B 121.0(8) . . ?
C8B C9B H9B 119.5 . . ?
C4B C9B H9B 119.5 . . ?
C5B C6B C7B 120.8(9) . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B H6B 119.6 . . ?
C9B C8B C7B 121.1(10) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C8B C7B C6B 118.4(10) . . ?
C8B C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
C4A C3A C4A 132.4(17) . 2_656 ?
C4A C3A C2A 113.8(8) . . ?
C4A C3A C2A 113.8(8) 2_656 . ?
C5A C6A C5A 144(2) 2_656 . ?
C5A C6A H6A 108.0 2_656 . ?
C5A C6A H6A 108.0 . . ?
C3A C4A C5A 114.0(12) . . ?
C3A C4A H4A 123.0 . . ?
C5A C4A H4A 123.0 . . ?
C6A C5A C4A 107.7(14) . . ?
C6A C5A H5A 126.1 . . ?
C4A C5A H5A 126.1 . . ?

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
C2 N1 C11 C12 0.8(10) . . . . ?
Zn1 N1 C11 C12 -171.2(5) . . . . ?
C2 N1 C11 C13 -179.7(6) . . . . ?
Zn1 N1 C11 C13 8.3(7) . . . . ?
C9 N10 C13 C14 -1.4(10) . . . . ?
Zn1 N10 C13 C14 167.3(5) . . . . ?
C9 N10 C13 C11 179.9(7) . . . . ?
Zn1 N10 C13 C11 -11.4(7) . . . . ?
N1 C11 C13 N10 2.4(9) . . . . ?
C12 C11 C13 N10 -178.0(6) . . . . ?
N1 C11 C13 C14 -176.3(6) . . . . ?
C12 C11 C13 C14 3.2(10) . . . . ?
N10 C13 C14 C7 0.3(11) . . . . ?
C11 C13 C14 C7 179.0(7) . . . . ?
N10 C13 C14 C6 179.7(7) . . . . ?
C11 C13 C14 C6 -1.6(10) . . . . ?
C11 N1 C2 C3 0.5(10) . . . . ?
Zn1 N1 C2 C3 171.1(5) . . . . ?
C13 C14 C6 C5 -1.1(11) . . . . ?
C7 C14 C6 C5 178.2(8) . . . . ?
N1 C11 C12 C4 -1.3(10) . . . . ?
C13 C11 C12 C4 179.2(6) . . . . ?
N1 C11 C12 C5 177.5(6) . . . . ?
C13 C11 C12 C5 -2.1(10) . . . . ?
Zn1 O1A C2A O1A 0.000(3) . . . 2_656 ?
Zn1 O1A C2A C3A 180.000(3) . . . . ?
N1 C2 C3 C4 -1.2(11) . . . . ?
C13 N10 C9 C8 0.8(12) . . . . ?
Zn1 N10 C9 C8 -165.4(6) . . . . ?
C14 C6 C5 C12 2.3(12) . . . . ?
C11 C12 C5 C6 -0.7(11) . . . . ?
C4 C12 C5 C6 177.9(7) . . . . ?
C2 C3 C4 C12 0.7(11) . . . . ?
C11 C12 C4 C3 0.5(10) . . . . ?
C5 C12 C4 C3 -178.1(7) . . . . ?
C13 C14 C7 C8 1.4(11) . . . . ?
C6 C14 C7 C8 -177.9(8) . . . . ?
C14 C7 C8 C9 -2.0(13) . . . . ?
N10 C9 C8 C7 0.9(13) . . . . ?
C9B C4B C5B C6B -2.5(13) . . . . ?
C2B C4B C5B C6B 179.4(8) . . . . ?
C5B C4B C2B O3B 176.0(8) . . . . ?
C9B C4B C2B O3B -2.1(12) . . . . ?
C5B C4B C2B O1B -5.2(11) . . . . ?
C9B C4B C2B O1B 176.8(7) . . . . ?
C5B C4B C9B C8B 3.1(13) . . . . ?
C2B C4B C9B C8B -178.7(8) . . . . ?
C4B C5B C6B C7B 1.5(14) . . . . ?
C4B C9B C8B C7B -2.6(14) . . . . ?
C9B C8B C7B C6B 1.4(14) . . . . ?
C5B C6B C7B C8B -0.9(14) . . . . ?
O1A C2A C3A C4A -166.5(7) 2_656 . . . ?
O1A C2A C3A C4A 13.5(7) . . . . ?
O1A C2A C3A C4A 13.5(7) 2_656 . . 2_656 ?
O1A C2A C3A C4A -166.5(7) . . . 2_656 ?
C4A C3A C4A C5A -1.2(13) 2_656 . . . ?
C2A C3A C4A C5A 178.8(13) . . . . ?
C5A C6A C5A C4A -1.1(12) 2_656 . . . ?
C3A C4A C5A C6A 2(2) . . . . ?

_refine_diff_density_max         2.155
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.147

