# 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 2024

####################################################################### 
# 
# 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 2232630'
loop_
_audit_author_name
_audit_author_address
'Mukesh Choudhary'
;Department of Chemistry, NIT Patna
India
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-04-23 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            'C21 H23 Cl N6 O5 Zn'
_chemical_formula_weight         540.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
N N 0.0311 0.0180 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.6526(10)
_cell_length_b                   22.902(3)
_cell_length_c                   13.4603(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.463(7)
_cell_angle_gamma                90
_cell_volume                     2348.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9077
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      68.05

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    2.894
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41216
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.822
_diffrn_reflns_theta_max         67.727
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4242
_reflns_number_gt                3665
_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       'APEX4(Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WingX'
_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)+(0.0454P)²+2.0970P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00064(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4242
_refine_ls_number_parameters     360
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.2792(5) 0.65942(13) 0.2882(2) 0.0732(10) Uani 1 1 d . . . . .
H1 H 0.276848 0.693088 0.329296 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2811(6) 0.66688(15) 0.1876(3) 0.0809(11) Uani 1 1 d . . . . .
H2 H 0.280347 0.704883 0.159306 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2842(5) 0.61824(15) 0.1287(2) 0.0756(10) Uani 1 1 d . . . . .
H3 H 0.284425 0.622140 0.058399 0.091 Uiso 1 1 calc R U . . .
C4 C 0.2870(4) 0.56364(13) 0.1717(2) 0.0581(7) Uani 1 1 d . . . . .
H4 H 0.290846 0.529629 0.131526 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2843(3) 0.55883(11) 0.27425(18) 0.0440(6) Uani 1 1 d . . . . .
C6 C 0.2805(3) 0.50190(10) 0.32667(17) 0.0394(5) Uani 1 1 d . . . . .
C7 C 0.2972(3) 0.44649(10) 0.27227(16) 0.0388(5) Uani 1 1 d . . . . .
C8 C 0.4460(3) 0.43541(13) 0.2224(2) 0.0520(6) Uani 1 1 d . . . . .
H8 H 0.534925 0.464282 0.221480 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4643(4) 0.38279(15) 0.1744(2) 0.0637(8) Uani 1 1 d . . . . .
H9 H 0.566686 0.375315 0.141668 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3355(5) 0.34145(14) 0.1739(2) 0.0676(8) Uani 1 1 d . . . . .
H10 H 0.348718 0.305306 0.140781 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1870(5) 0.35182(13) 0.2209(2) 0.0637(8) Uani 1 1 d . . . . .
H11 H 0.097305 0.323076 0.219598 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1678(4) 0.40430(11) 0.2704(2) 0.0479(6) Uani 1 1 d . . . . .
H12 H 0.065221 0.411234 0.303188 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2340(3) 0.47691(10) 0.57520(17) 0.0396(5) Uani 1 1 d . . . . .
C14 C 0.2082(3) 0.43414(11) 0.74546(17) 0.0427(5) Uani 1 1 d . . . . .
C15 C 0.2345(5) 0.38277(14) 0.7982(2) 0.0698(9) Uani 1 1 d . . . . .
H15 H 0.262519 0.348050 0.764485 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2205(6) 0.38149(17) 0.8998(2) 0.0882(12) Uani 1 1 d . . . . .
H16 H 0.237327 0.345687 0.935054 0.106 Uiso 1 1 calc R U . . .
C17 C 0.1829(5) 0.43092(16) 0.9502(2) 0.0724(9) Uani 1 1 d . . . . .
H17 H 0.176916 0.429986 1.020319 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1541(4) 0.48159(14) 0.8984(2) 0.0602(7) Uani 1 1 d . . . . .
H18 H 0.125850 0.515981 0.932920 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1651(3) 0.48405(12) 0.79602(19) 0.0479(6) Uani 1 1 d . . . . .
H19 H 0.143271 0.519701 0.760936 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3333(4) 0.69396(13) 0.5869(3) 0.0640(8) Uani 1 1 d . . . . .
H20A H 0.394534 0.713244 0.646173 0.077 Uiso 1 1 calc R U . . .
H20B H 0.325790 0.722166 0.530910 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1541(4) 0.67673(16) 0.6086(3) 0.0695(9) Uani 1 1 d . . . . .
H21A H 0.160947 0.652879 0.670166 0.083 Uiso 1 1 calc R U . . .
H21B H 0.084164 0.712095 0.619676 0.083 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72889(10) 0.74812(3) 0.41220(5) 0.0588(2) Uani 1 1 d D . . . .
Zn1 Zn 0.25732(5) 0.58708(2) 0.48436(2) 0.04522(13) Uani 1 1 d . . . . .
N1 N 0.2806(3) 0.60651(10) 0.33165(16) 0.0539(6) Uani 1 1 d . . . . .
N2 N 0.2609(3) 0.50592(8) 0.42145(14) 0.0398(4) Uani 1 1 d . . . . .
N3 N 0.2540(3) 0.45808(9) 0.48118(14) 0.0415(5) Uani 1 1 d . . . . .
N4 N 0.2247(3) 0.43228(9) 0.64167(15) 0.0468(5) Uani 1 1 d D . . . .
H4N H 0.254(4) 0.3989(9) 0.621(2) 0.056 Uiso 1 1 d D U . . .
N5 N 0.4343(3) 0.64190(10) 0.56036(17) 0.0473(5) Uani 1 1 d D . . . .
H5B H 0.520(3) 0.6533(12) 0.526(2) 0.057 Uiso 1 1 d D U . . .
H5A H 0.479(4) 0.6245(12) 0.6138(17) 0.057 Uiso 1 1 d D U . . .
N6 N 0.0676(3) 0.64296(11) 0.52485(18) 0.0541(6) Uani 1 1 d D . . . .
H6A H 0.029(4) 0.6682(12) 0.4769(19) 0.065 Uiso 1 1 d D U . . .
H6B H -0.021(3) 0.6238(13) 0.548(2) 0.065 Uiso 1 1 d D U . . .
O1 O 0.2235(3) 0.52912(7) 0.60303(12) 0.0490(4) Uani 1 1 d . . . . .
O2 O 0.7001(4) 0.68829(11) 0.4297(2) 0.0618(9) Uani 0.724(5) 1 d D . P A 1
O3 O 0.8891(5) 0.76649(17) 0.4637(3) 0.1031(16) Uani 0.724(5) 1 d D . P A 1
O4 O 0.7101(6) 0.76149(17) 0.3107(2) 0.1038(16) Uani 0.724(5) 1 d D . P A 1
O5 O 0.5923(6) 0.78014(18) 0.4585(3) 0.1115(17) Uani 0.724(5) 1 d D . P A 1
O2' O 0.7570(16) 0.7338(7) 0.5165(7) 0.164(8) Uani 0.276(5) 1 d D . P A 2
O3' O 0.8922(10) 0.7322(4) 0.3685(7) 0.088(3) Uani 0.276(5) 1 d D . P A 2
O4' O 0.5924(14) 0.7128(6) 0.3663(11) 0.220(13) Uani 0.276(5) 1 d D . P A 2
O5' O 0.6986(16) 0.8076(4) 0.3984(12) 0.169(8) Uani 0.276(5) 1 d D . 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
C1 N1 1.345(4) . ?
C1 C2 1.366(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.339(3) . ?
C5 C6 1.484(3) . ?
C6 N2 1.302(3) . ?
C6 C7 1.477(3) . ?
C7 C12 1.382(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O1 1.258(3) . ?
C13 N3 1.360(3) . ?
C13 N4 1.365(3) . ?
C14 C15 1.379(4) . ?
C14 C19 1.386(4) . ?
C14 N4 1.415(3) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.483(4) . ?
C20 N5 1.483(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N6 1.471(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl1 O5' 1.392(8) . ?
Cl1 O4 1.394(3) . ?
Cl1 O2 1.411(3) . ?
Cl1 O3 1.414(3) . ?
Cl1 O4' 1.416(8) . ?
Cl1 O2' 1.439(8) . ?
Cl1 O5 1.464(3) . ?
Cl1 O3' 1.477(7) . ?
Zn1 N2 2.044(2) . ?
Zn1 N6 2.047(2) . ?
Zn1 N5 2.048(2) . ?
Zn1 O1 2.1117(17) . ?
Zn1 N1 2.127(2) . ?
N2 N3 1.363(3) . ?
N4 H4N 0.851(17) . ?
N5 H5B 0.876(18) . ?
N5 H5A 0.864(18) . ?
N6 H6A 0.894(18) . ?
N6 H6B 0.889(18) . ?

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 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.8(2) . . ?
N1 C5 C6 116.1(2) . . ?
C4 C5 C6 123.1(2) . . ?
N2 C6 C7 124.8(2) . . ?
N2 C6 C5 114.4(2) . . ?
C7 C6 C5 120.8(2) . . ?
C12 C7 C8 118.6(2) . . ?
C12 C7 C6 121.0(2) . . ?
C8 C7 C6 120.4(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 N3 126.5(2) . . ?
O1 C13 N4 120.5(2) . . ?
N3 C13 N4 113.0(2) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 N4 117.4(2) . . ?
C19 C14 N4 123.9(2) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 119.5(3) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 N5 110.3(2) . . ?
C21 C20 H20A 109.6 . . ?
N5 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N5 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 C20 110.2(3) . . ?
N6 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
N6 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O4 Cl1 O2 112.0(2) . . ?
O4 Cl1 O3 114.8(2) . . ?
O2 Cl1 O3 110.4(2) . . ?
O5' Cl1 O4' 113.3(6) . . ?
O5' Cl1 O2' 111.2(5) . . ?
O4' Cl1 O2' 109.3(5) . . ?
O4 Cl1 O5 107.2(2) . . ?
O2 Cl1 O5 106.6(2) . . ?
O3 Cl1 O5 105.3(3) . . ?
O5' Cl1 O3' 109.0(5) . . ?
O4' Cl1 O3' 107.6(5) . . ?
O2' Cl1 O3' 106.2(4) . . ?
N2 Zn1 N6 135.77(9) . . ?
N2 Zn1 N5 136.91(9) . . ?
N6 Zn1 N5 86.32(10) . . ?
N2 Zn1 O1 75.48(7) . . ?
N6 Zn1 O1 92.89(9) . . ?
N5 Zn1 O1 97.50(8) . . ?
N2 Zn1 N1 77.54(8) . . ?
N6 Zn1 N1 104.66(10) . . ?
N5 Zn1 N1 104.02(9) . . ?
O1 Zn1 N1 152.88(8) . . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Zn1 113.27(16) . . ?
C1 N1 Zn1 127.6(2) . . ?
C6 N2 N3 122.4(2) . . ?
C6 N2 Zn1 118.52(16) . . ?
N3 N2 Zn1 118.94(14) . . ?
C13 N3 N2 107.95(19) . . ?
C13 N4 C14 129.8(2) . . ?
C13 N4 H4N 115(2) . . ?
C14 N4 H4N 113(2) . . ?
C20 N5 Zn1 106.15(17) . . ?
C20 N5 H5B 109(2) . . ?
Zn1 N5 H5B 114(2) . . ?
C20 N5 H5A 110(2) . . ?
Zn1 N5 H5A 109(2) . . ?
H5B N5 H5A 109(3) . . ?
C21 N6 Zn1 104.71(18) . . ?
C21 N6 H6A 108(2) . . ?
Zn1 N6 H6A 114(2) . . ?
C21 N6 H6B 107(2) . . ?
Zn1 N6 H6B 112(2) . . ?
H6A N6 H6B 111(3) . . ?
C13 O1 Zn1 110.87(14) . . ?

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
N1 C1 C2 C3 0.1(7) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
N1 C5 C6 N2 4.8(3) . . . . ?
C4 C5 C6 N2 -173.6(3) . . . . ?
N1 C5 C6 C7 -175.5(2) . . . . ?
C4 C5 C6 C7 6.1(4) . . . . ?
N2 C6 C7 C12 57.8(3) . . . . ?
C5 C6 C7 C12 -121.8(3) . . . . ?
N2 C6 C7 C8 -121.4(3) . . . . ?
C5 C6 C7 C8 58.9(3) . . . . ?
C12 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C9 177.8(2) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
N4 C14 C15 C16 180.0(3) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 1.9(7) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C15 C14 C19 C18 1.7(4) . . . . ?
N4 C14 C19 C18 -179.2(3) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
N5 C20 C21 N6 -53.7(4) . . . . ?
C4 C5 N1 C1 0.1(4) . . . . ?
C6 C5 N1 C1 -178.4(3) . . . . ?
C4 C5 N1 Zn1 175.6(2) . . . . ?
C6 C5 N1 Zn1 -2.9(3) . . . . ?
C2 C1 N1 C5 0.1(6) . . . . ?
C2 C1 N1 Zn1 -174.6(3) . . . . ?
C7 C6 N2 N3 0.1(4) . . . . ?
C5 C6 N2 N3 179.8(2) . . . . ?
C7 C6 N2 Zn1 175.84(17) . . . . ?
C5 C6 N2 Zn1 -4.5(3) . . . . ?
O1 C13 N3 N2 0.0(3) . . . . ?
N4 C13 N3 N2 179.7(2) . . . . ?
C6 N2 N3 C13 179.6(2) . . . . ?
Zn1 N2 N3 C13 4.0(2) . . . . ?
O1 C13 N4 C14 -1.8(4) . . . . ?
N3 C13 N4 C14 178.4(2) . . . . ?
C15 C14 N4 C13 -168.2(3) . . . . ?
C19 C14 N4 C13 12.7(4) . . . . ?
C21 C20 N5 Zn1 34.6(3) . . . . ?
C20 C21 N6 Zn1 42.7(3) . . . . ?
N3 C13 O1 Zn1 -3.6(3) . . . . ?
N4 C13 O1 Zn1 176.69(19) . . . . ?

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
C2 H2 O2'^b 0.95 2.37 3.230(15) 149.8 4_575 yes
C15 H15 O4'^b 0.95 2.58 3.464(12) 155.5 3_666 yes
C19 H19 O1 0.95 2.28 2.869(3) 119.7 . yes
N4 H4N O2^a 0.851(17) 2.150(18) 2.998(3) 174(3) 3_666 yes
N5 H5B O2^a 0.876(18) 2.137(19) 3.007(4) 172(3) . yes
N5 H5B O2'^b 0.876(18) 2.60(3) 3.339(16) 143(3) . yes
N5 H5B O4'^b 0.876(18) 2.65(3) 3.395(16) 144(3) . yes
N6 H6A O2^a 0.894(18) 2.58(3) 3.153(4) 123(3) 1_455 yes
N6 H6A O3^a 0.894(18) 2.49(3) 3.215(5) 138(3) 1_455 yes
N6 H6A O3'^b 0.894(18) 2.26(2) 3.142(9) 171(3) 1_455 yes
N6 H6B N3 0.889(18) 2.59(2) 3.374(3) 148(3) 3_566 yes

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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 2299388'
loop_
_audit_author_name
_audit_author_address
' Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-04-23 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         'C38 H30 N8 O2 Zn'
_chemical_formula_sum            'C38 H30 N8 O2 Zn'
_chemical_formula_weight         696.07

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.1706(7)
_cell_length_b                   16.9294(8)
_cell_length_c                   17.7601(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.832(2)
_cell_angle_gamma                90
_cell_volume                     3318.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9133
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.53
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

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


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141909
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         30.524
_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             10112
_reflns_number_gt                8970
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'



_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)+(0.0336P)²+2.5675P] 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         10112
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.006
_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 0.21736(2) 0.37768(2) 0.32065(2) 0.01379(4) Uani 1 1 d . . . . .
C1 C 0.16927(11) 0.25845(7) 0.21014(7) 0.0141(2) Uani 1 1 d . . . . .
C2 C 0.12144(11) 0.23814(7) 0.06935(7) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.10096(14) 0.31671(8) 0.04675(8) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.111645 0.357817 0.083583 0.027 Uiso 1 1 calc R U . . .
C4 C 0.06484(14) 0.33450(9) -0.02992(8) 0.0267(3) Uani 1 1 d . . . . .
H4 H 0.052778 0.388076 -0.045123 0.032 Uiso 1 1 calc R U . . .
C5 C 0.04622(13) 0.27540(9) -0.08436(8) 0.0237(3) Uani 1 1 d . . . . .
H5 H 0.020559 0.288193 -0.136420 0.028 Uiso 1 1 calc R U . . .
C6 C 0.06550(12) 0.19707(9) -0.06201(7) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.052034 0.156105 -0.098901 0.025 Uiso 1 1 calc R U . . .
C7 C 0.10437(12) 0.17850(8) 0.01403(7) 0.0175(2) Uani 1 1 d . . . . .
H7 H 0.119481 0.125000 0.028611 0.021 Uiso 1 1 calc R U . . .
C8 C 0.23623(11) 0.22633(7) 0.40444(7) 0.0136(2) Uani 1 1 d . . . . .
C9 C 0.22022(11) 0.14158(7) 0.42158(7) 0.0151(2) Uani 1 1 d . . . . .
C10 C 0.15490(13) 0.11809(8) 0.47898(8) 0.0209(3) Uani 1 1 d . . . . .
H10 H 0.119527 0.156851 0.507397 0.025 Uiso 1 1 calc R U . . .
C11 C 0.14143(14) 0.03840(9) 0.49472(9) 0.0273(3) Uani 1 1 d . . . . .
H11 H 0.097914 0.023024 0.534275 0.033 Uiso 1 1 calc R U . . .
C12 C 0.19120(15) -0.01869(9) 0.45294(9) 0.0304(3) Uani 1 1 d . . . . .
H12 H 0.181800 -0.073078 0.463826 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25479(15) 0.00376(8) 0.39518(8) 0.0267(3) Uani 1 1 d . . . . .
H13 H 0.287958 -0.035328 0.366011 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27007(13) 0.08340(8) 0.37991(8) 0.0197(2) Uani 1 1 d . . . . .
H14 H 0.314783 0.098393 0.340816 0.024 Uiso 1 1 calc R U . . .
C15 C 0.27570(11) 0.28479(7) 0.46543(7) 0.0143(2) Uani 1 1 d . . . . .
C16 C 0.31304(12) 0.41702(8) 0.49469(8) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.313904 0.470370 0.478204 0.025 Uiso 1 1 calc R U . . .
C17 C 0.34998(13) 0.40059(9) 0.57126(8) 0.0231(3) Uani 1 1 d . . . . .
H17 H 0.375088 0.441647 0.606636 0.028 Uiso 1 1 calc R U . . .
C18 C 0.34917(12) 0.32259(9) 0.59459(8) 0.0217(3) Uani 1 1 d . . . . .
H18 H 0.373529 0.309338 0.646664 0.026 Uiso 1 1 calc R U . . .
C19 C 0.31260(12) 0.26388(8) 0.54153(7) 0.0181(2) Uani 1 1 d . . . . .
H19 H 0.312655 0.210091 0.556773 0.022 Uiso 1 1 calc R U . . .
C20 C 0.36658(11) 0.50452(7) 0.28970(7) 0.0137(2) Uani 1 1 d . . . . .
C21 C 0.55299(11) 0.53257(8) 0.23190(7) 0.0163(2) Uani 1 1 d . . . . .
C22 C 0.61885(14) 0.59524(9) 0.20697(9) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.589291 0.647714 0.208830 0.031 Uiso 1 1 calc R U . . .
C23 C 0.72705(15) 0.58143(11) 0.17952(10) 0.0333(4) Uani 1 1 d . . . . .
H23 H 0.771277 0.624560 0.163417 0.040 Uiso 1 1 calc R U . . .
C24 C 0.77072(14) 0.50536(12) 0.17549(9) 0.0315(3) Uani 1 1 d . . . . .
H24 H 0.844780 0.495945 0.156914 0.038 Uiso 1 1 calc R U . . .
C25 C 0.70503(14) 0.44317(10) 0.19891(9) 0.0285(3) Uani 1 1 d . . . . .
H25 H 0.734203 0.390764 0.195641 0.034 Uiso 1 1 calc R U . . .
C26 C 0.59674(13) 0.45584(9) 0.22724(8) 0.0218(3) Uani 1 1 d . . . . .
H26 H 0.553052 0.412405 0.243261 0.026 Uiso 1 1 calc R U . . .
C27 C 0.08533(11) 0.52476(7) 0.34541(7) 0.0137(2) Uani 1 1 d . . . . .
C28 C 0.06128(11) 0.60999(7) 0.35663(7) 0.0144(2) Uani 1 1 d . . . . .
C29 C 0.05044(17) 0.63943(9) 0.42798(8) 0.0298(3) Uani 1 1 d . . . . .
H29 H 0.054303 0.604492 0.470145 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0339(2) 0.72012(9) 0.43825(9) 0.0370(4) Uani 1 1 d . . . . .
H30 H 0.027851 0.739853 0.487605 0.044 Uiso 1 1 calc R U . . .
C31 C 0.02614(14) 0.77153(8) 0.37757(9) 0.0257(3) Uani 1 1 d . . . . .
H31 H 0.013165 0.826301 0.384703 0.031 Uiso 1 1 calc R U . . .
C32 C 0.03742(16) 0.74273(9) 0.30637(9) 0.0287(3) Uani 1 1 d . . . . .
H32 H 0.033313 0.777905 0.264375 0.034 Uiso 1 1 calc R U . . .
C33 C 0.05480(15) 0.66230(9) 0.29579(8) 0.0262(3) Uani 1 1 d . . . . .
H33 H 0.062314 0.642965 0.246519 0.031 Uiso 1 1 calc R U . . .
C34 C -0.00418(11) 0.46321(7) 0.35608(7) 0.0143(2) Uani 1 1 d . . . . .
C35 C -0.04858(12) 0.32928(8) 0.35187(8) 0.0192(2) Uani 1 1 d . . . . .
H35 H -0.024820 0.276643 0.342953 0.023 Uiso 1 1 calc R U . . .
C36 C -0.16198(12) 0.34175(8) 0.37223(9) 0.0220(3) Uani 1 1 d . . . . .
H36 H -0.214790 0.298813 0.377575 0.026 Uiso 1 1 calc R U . . .
C37 C -0.19589(13) 0.41887(9) 0.38455(9) 0.0232(3) Uani 1 1 d . . . . .
H37 H -0.272948 0.429493 0.398681 0.028 Uiso 1 1 calc R U . . .
C38 C -0.11717(12) 0.48055(8) 0.37622(8) 0.0194(2) Uani 1 1 d . . . . .
H38 H -0.139822 0.533649 0.384083 0.023 Uiso 1 1 calc R U . . .
N1 N 0.15244(11) 0.21391(6) 0.14525(6) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.18174(10) 0.21116(6) 0.27373(6) 0.01424(19) Uani 1 1 d . . . . .
N3 N 0.21916(9) 0.25609(6) 0.33577(6) 0.01341(18) Uani 1 1 d . . . . .
N4 N 0.27627(10) 0.36119(6) 0.44302(6) 0.0161(2) Uani 1 1 d . . . . .
N5 N 0.44702(10) 0.55268(6) 0.26095(6) 0.01539(19) Uani 1 1 d . . . . .
N6 N 0.27379(9) 0.54792(6) 0.31123(6) 0.01422(19) Uani 1 1 d . . . . .
N7 N 0.18494(9) 0.49831(6) 0.32460(6) 0.01362(18) Uani 1 1 d . . . . .
N8 N 0.02878(10) 0.38770(6) 0.34421(6) 0.01566(19) Uani 1 1 d . . . . .
O1 O 0.17211(9) 0.33286(5) 0.20952(5) 0.01712(17) Uani 1 1 d . . . . .
O2 O 0.37922(8) 0.43052(5) 0.29490(5) 0.01705(17) Uani 1 1 d . . . . .
H5N H 0.4188(18) 0.5999(13) 0.2513(11) 0.028(5) Uiso 1 1 d . . . . .
H1N H 0.1713(17) 0.1647(12) 0.1531(11) 0.025(5) 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 N3 2.0756(10) . ?
Zn1 N7 2.0772(10) . ?
Zn1 O1 2.1024(9) . ?
Zn1 O2 2.1290(9) . ?
Zn1 N4 2.1898(11) . ?
Zn1 N8 2.2163(11) . ?
C1 O1 1.2602(15) . ?
C1 N1 1.3657(16) . ?
C1 N2 1.3739(15) . ?
C2 C3 1.3980(18) . ?
C2 N1 1.4006(15) . ?
C2 C7 1.4012(18) . ?
C3 C4 1.3925(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3897(18) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N3 1.3063(16) . ?
C8 C15 1.4834(17) . ?
C8 C9 1.4832(17) . ?
C9 C14 1.3980(18) . ?
C9 C10 1.3995(18) . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3909(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N4 1.3535(16) . ?
C15 C19 1.3967(17) . ?
C16 N4 1.3373(16) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3873(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.2625(15) . ?
C20 N5 1.3689(15) . ?
C20 N6 1.3719(15) . ?
C21 C26 1.3948(19) . ?
C21 C22 1.4011(18) . ?
C21 N5 1.4038(16) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3963(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N7 1.3045(16) . ?
C27 C34 1.4765(17) . ?
C27 C28 1.4866(16) . ?
C28 C29 1.3842(18) . ?
C28 C33 1.3903(18) . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3923(19) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N8 1.3557(15) . ?
C34 C38 1.3948(17) . ?
C35 N8 1.3341(16) . ?
C35 C36 1.3858(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3876(19) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 H1N 0.87(2) . ?
N2 N3 1.3512(14) . ?
N5 H5N 0.87(2) . ?
N6 N7 1.3488(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N7 165.69(4) . . ?
N3 Zn1 O1 76.09(4) . . ?
N7 Zn1 O1 111.62(4) . . ?
N3 Zn1 O2 116.93(4) . . ?
N7 Zn1 O2 75.66(4) . . ?
O1 Zn1 O2 92.28(4) . . ?
N3 Zn1 N4 75.51(4) . . ?
N7 Zn1 N4 96.85(4) . . ?
O1 Zn1 N4 151.40(4) . . ?
O2 Zn1 N4 97.53(4) . . ?
N3 Zn1 N8 92.41(4) . . ?
N7 Zn1 N8 75.09(4) . . ?
O1 Zn1 N8 96.11(4) . . ?
O2 Zn1 N8 150.64(4) . . ?
N4 Zn1 N8 88.39(4) . . ?
O1 C1 N1 123.02(11) . . ?
O1 C1 N2 126.16(11) . . ?
N1 C1 N2 110.82(10) . . ?
C3 C2 N1 124.07(12) . . ?
C3 C2 C7 119.05(12) . . ?
N1 C2 C7 116.79(11) . . ?
C4 C3 C2 119.78(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 121.09(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.30(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.29(13) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.47(12) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N3 C8 C15 114.13(11) . . ?
N3 C8 C9 124.03(11) . . ?
C15 C8 C9 121.83(10) . . ?
C14 C9 C10 118.69(12) . . ?
C14 C9 C8 120.17(11) . . ?
C10 C9 C8 121.14(11) . . ?
C11 C10 C9 120.44(14) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.29(14) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.86(13) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.11(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.60(13) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
N4 C15 C19 120.84(11) . . ?
N4 C15 C8 115.93(11) . . ?
C19 C15 C8 123.22(11) . . ?
N4 C16 C17 123.01(13) . . ?
N4 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.03(13) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 119.66(13) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C15 119.22(13) . . ?
C18 C19 H19 120.4 . . ?
C15 C19 H19 120.4 . . ?
O2 C20 N5 123.09(11) . . ?
O2 C20 N6 126.29(11) . . ?
N5 C20 N6 110.62(10) . . ?
C26 C21 C22 118.73(12) . . ?
C26 C21 N5 124.79(12) . . ?
C22 C21 N5 116.47(12) . . ?
C23 C22 C21 120.68(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.48(15) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.05(14) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 121.35(15) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 119.69(13) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N7 C27 C34 114.71(10) . . ?
N7 C27 C28 123.42(11) . . ?
C34 C27 C28 121.87(10) . . ?
C29 C28 C33 118.73(12) . . ?
C29 C28 C27 121.01(11) . . ?
C33 C28 C27 120.19(11) . . ?
C28 C29 C30 120.30(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.68(14) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.37(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.25(14) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.65(13) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N8 C34 C38 121.09(11) . . ?
N8 C34 C27 116.11(11) . . ?
C38 C34 C27 122.79(11) . . ?
N8 C35 C36 123.10(12) . . ?
N8 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 117.87(12) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C36 C37 C38 119.93(13) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C34 118.83(12) . . ?
C37 C38 H38 120.6 . . ?
C34 C38 H38 120.6 . . ?
C1 N1 C2 129.20(11) . . ?
C1 N1 H1N 113.4(13) . . ?
C2 N1 H1N 117.1(13) . . ?
N3 N2 C1 108.78(10) . . ?
C8 N3 N2 121.79(10) . . ?
C8 N3 Zn1 120.02(8) . . ?
N2 N3 Zn1 117.20(8) . . ?
C16 N4 C15 119.24(11) . . ?
C16 N4 Zn1 127.21(9) . . ?
C15 N4 Zn1 113.54(8) . . ?
C20 N5 C21 129.15(11) . . ?
C20 N5 H5N 112.5(13) . . ?
C21 N5 H5N 116.9(13) . . ?
N7 N6 C20 108.87(10) . . ?
C27 N7 N6 121.26(10) . . ?
C27 N7 Zn1 120.52(8) . . ?
N6 N7 Zn1 118.00(8) . . ?
C35 N8 C34 119.18(11) . . ?
C35 N8 Zn1 127.73(9) . . ?
C34 N8 Zn1 112.97(8) . . ?
C1 O1 Zn1 110.82(8) . . ?
C20 O2 Zn1 110.09(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
N1 C2 C3 C4 -176.93(13) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C2 1.7(2) . . . . ?
C3 C2 C7 C6 -1.17(19) . . . . ?
N1 C2 C7 C6 175.63(12) . . . . ?
N3 C8 C9 C14 46.75(18) . . . . ?
C15 C8 C9 C14 -132.23(13) . . . . ?
N3 C8 C9 C10 -132.88(13) . . . . ?
C15 C8 C9 C10 48.14(17) . . . . ?
C14 C9 C10 C11 0.8(2) . . . . ?
C8 C9 C10 C11 -179.54(12) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C12 C13 C14 C9 -1.0(2) . . . . ?
C10 C9 C14 C13 0.1(2) . . . . ?
C8 C9 C14 C13 -179.53(12) . . . . ?
N3 C8 C15 N4 6.69(16) . . . . ?
C9 C8 C15 N4 -174.24(11) . . . . ?
N3 C8 C15 C19 -172.19(11) . . . . ?
C9 C8 C15 C19 6.89(18) . . . . ?
N4 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C15 -0.8(2) . . . . ?
N4 C15 C19 C18 0.56(19) . . . . ?
C8 C15 C19 C18 179.38(12) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?
N5 C21 C22 C23 177.97(14) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
N5 C21 C26 C25 -178.45(13) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
N7 C27 C28 C29 -114.59(16) . . . . ?
C34 C27 C28 C29 66.39(18) . . . . ?
N7 C27 C28 C33 62.45(18) . . . . ?
C34 C27 C28 C33 -116.57(15) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C27 C28 C29 C30 176.81(16) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C31 C32 C33 0.9(3) . . . . ?
C29 C28 C33 C32 -0.2(2) . . . . ?
C27 C28 C33 C32 -177.28(14) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
N7 C27 C34 N8 0.99(16) . . . . ?
C28 C27 C34 N8 -179.91(11) . . . . ?
N7 C27 C34 C38 -178.20(12) . . . . ?
C28 C27 C34 C38 0.90(19) . . . . ?
N8 C35 C36 C37 0.5(2) . . . . ?
C35 C36 C37 C38 0.1(2) . . . . ?
C36 C37 C38 C34 -0.6(2) . . . . ?
N8 C34 C38 C37 0.4(2) . . . . ?
C27 C34 C38 C37 179.60(12) . . . . ?
O1 C1 N1 C2 -8.5(2) . . . . ?
N2 C1 N1 C2 171.30(12) . . . . ?
C3 C2 N1 C1 -0.4(2) . . . . ?
C7 C2 N1 C1 -176.98(12) . . . . ?
O1 C1 N2 N3 -10.87(17) . . . . ?
N1 C1 N2 N3 169.32(10) . . . . ?
C15 C8 N3 N2 -179.22(10) . . . . ?
C9 C8 N3 N2 1.73(18) . . . . ?
C15 C8 N3 Zn1 -10.87(14) . . . . ?
C9 C8 N3 Zn1 170.08(9) . . . . ?
C1 N2 N3 C8 178.70(11) . . . . ?
C1 N2 N3 Zn1 10.04(12) . . . . ?
C17 C16 N4 C15 -0.7(2) . . . . ?
C17 C16 N4 Zn1 -179.33(10) . . . . ?
C19 C15 N4 C16 0.18(18) . . . . ?
C8 C15 N4 C16 -178.73(11) . . . . ?
C19 C15 N4 Zn1 179.00(9) . . . . ?
C8 C15 N4 Zn1 0.10(13) . . . . ?
O2 C20 N5 C21 0.9(2) . . . . ?
N6 C20 N5 C21 -179.21(12) . . . . ?
C26 C21 N5 C20 -0.1(2) . . . . ?
C22 C21 N5 C20 -179.28(13) . . . . ?
O2 C20 N6 N7 -12.34(17) . . . . ?
N5 C20 N6 N7 167.78(10) . . . . ?
C34 C27 N7 N6 178.65(10) . . . . ?
C28 C27 N7 N6 -0.43(18) . . . . ?
C34 C27 N7 Zn1 -6.93(14) . . . . ?
C28 C27 N7 Zn1 173.99(9) . . . . ?
C20 N6 N7 C27 -179.43(11) . . . . ?
C20 N6 N7 Zn1 6.01(12) . . . . ?
C36 C35 N8 C34 -0.6(2) . . . . ?
C36 C35 N8 Zn1 175.05(10) . . . . ?
C38 C34 N8 C35 0.11(19) . . . . ?
C27 C34 N8 C35 -179.09(11) . . . . ?
C38 C34 N8 Zn1 -176.13(10) . . . . ?
C27 C34 N8 Zn1 4.66(14) . . . . ?
N1 C1 O1 Zn1 -174.23(10) . . . . ?
N2 C1 O1 Zn1 5.98(16) . . . . ?
N5 C20 O2 Zn1 -168.35(9) . . . . ?
N6 C20 O2 Zn1 11.78(15) . . . . ?

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
C3 H3 O1 0.95 2.27 2.8909(17) 121.9 . yes
C26 H26 O2 0.95 2.29 2.9032(17) 121.5 . yes
N5 H5N N2 0.87(2) 2.20(2) 3.0617(15) 170.8(19) 2 yes
N1 H1N N6 0.87(2) 2.14(2) 2.9963(15) 171.9(18) 2_545 yes

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are affected by the beamstop.
;
# end Validation Reply Form



