# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Zn-btc
_database_code_depnum_ccdc_archive 'CCDC 2282228'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-11 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            'C13 H11 N2 O6 Zn'
_chemical_formula_weight         356.61

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      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                   6.1386(16)
_cell_length_b                   8.638(2)
_cell_length_c                   12.092(3)
_cell_angle_alpha                84.001(7)
_cell_angle_beta                 84.561(8)
_cell_angle_gamma                87.900(7)
_cell_volume                     634.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      1.700
_cell_measurement_theta_max      26.985

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.970
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7654
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         26.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2654
_reflns_number_gt                2405
_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)+(0.1000P)²] 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         2654
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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 0.37868(4) 0.58721(3) 0.89168(2) 0.01163(14) Uani 1 1 d . . . . .
O1A O 0.2337(3) 0.6050(2) 1.05335(15) 0.0145(4) Uani 1 1 d . . . . .
O2A O 0.1668(3) 0.7017(2) 1.21653(15) 0.0148(4) Uani 1 1 d . . . . .
O3A O -0.2604(3) 0.62746(19) 1.08844(14) 0.0135(4) Uani 1 1 d . . . . .
O1W O 0.5449(4) 0.5302(2) 0.74501(17) 0.0195(4) Uani 1 1 d . . . . .
H1W H 0.558(7) 0.570(5) 0.673(4) 0.050 Uiso 1 1 d . . . . .
H2W H 0.619(8) 0.462(5) 0.753(4) 0.050 Uiso 1 1 d . . . . .
O4A O -0.3883(3) 0.7282(2) 0.92667(15) 0.0142(4) Uani 1 1 d . . . . .
O11 O 0.4256(3) 1.3403(2) 0.46844(15) 0.0178(4) Uani 1 1 d . . . . .
C1A C 0.0679(4) 0.8580(3) 1.0561(2) 0.0116(5) Uani 1 1 d . . . . .
C2A C -0.1248(4) 0.8675(3) 1.0032(2) 0.0118(5) Uani 1 1 d . . . . .
C3A C -0.1905(4) 1.0085(3) 0.9476(2) 0.0123(5) Uani 1 1 d . . . . .
H3A H -0.318963 1.013754 0.912155 0.015 Uiso 1 1 calc R U . . .
C4A C 0.1590(4) 0.7090(3) 1.1122(2) 0.0121(5) Uani 1 1 d . . . . .
C5A C -0.2697(4) 0.7285(3) 1.0059(2) 0.0118(5) Uani 1 1 d . . . . .
N11 N 0.2062(4) 0.7533(2) 0.79596(18) 0.0134(4) Uani 1 1 d . . . . .
N12 N 0.2016(4) 1.2884(2) 0.62675(18) 0.0152(5) Uani 1 1 d . . . . .
H12 H 0.080729 1.312256 0.663926 0.018 Uiso 1 1 calc R U . . .
C11 C 0.2127(4) 1.0096(3) 0.6973(2) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.2994(4) 0.8923(3) 0.7679(2) 0.0142(5) Uani 1 1 d . . . . .
H12A H 0.429255 0.910228 0.797673 0.017 Uiso 1 1 calc R U . . .
C13 C 0.0187(4) 0.7266(3) 0.7528(2) 0.0155(5) Uani 1 1 d . . . . .
H13 H -0.046958 0.630975 0.771504 0.019 Uiso 1 1 calc R U . . .
C14 C -0.0790(5) 0.8379(3) 0.6812(2) 0.0176(5) Uani 1 1 d . . . . .
H14 H -0.208587 0.817387 0.652017 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0198(5) 0.9814(3) 0.6534(2) 0.0162(5) Uani 1 1 d . . . . .
H15 H -0.043698 1.057622 0.605606 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3366(5) 1.1606(3) 0.6718(2) 0.0179(5) Uani 1 1 d . . . . .
H16A H 0.390906 1.187822 0.739846 0.021 Uiso 1 1 calc R U . . .
H16B H 0.461790 1.144593 0.618644 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2591(4) 1.3705(3) 0.5290(2) 0.0140(5) Uani 1 1 d . . . . .
C18 C 0.1081(4) 1.5020(3) 0.4935(2) 0.0157(5) Uani 1 1 d . . . . .
H18 H 0.170771 1.593569 0.459761 0.019 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 O3A 1.9989(18) 2_567 ?
Zn1 O4A 2.0146(18) 1_655 ?
Zn1 O1W 2.057(2) . ?
Zn1 N11 2.071(2) . ?
Zn1 O1A 2.0882(18) . ?
O1A C4A 1.251(3) . ?
O2A C4A 1.261(3) . ?
O3A C5A 1.260(3) . ?
O4A C5A 1.257(3) . ?
O11 C17 1.236(3) . ?
C1A C3A 1.394(3) 2_577 ?
C1A C2A 1.393(4) . ?
C1A C4A 1.506(3) . ?
C2A C3A 1.394(4) . ?
C2A C5A 1.516(3) . ?
N11 C12 1.346(3) . ?
N11 C13 1.345(4) . ?
N12 C17 1.337(3) . ?
N12 C16 1.448(3) . ?
C11 C12 1.380(4) . ?
C11 C15 1.382(4) . ?
C11 C16 1.523(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.395(4) . ?
C17 C18 1.493(4) . ?
C18 C18 1.323(6) 2_586 ?

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
O3A Zn1 O4A 146.88(8) 2_567 1_655 ?
O3A Zn1 O1W 87.67(8) 2_567 . ?
O4A Zn1 O1W 94.40(8) 1_655 . ?
O3A Zn1 N11 116.06(8) 2_567 . ?
O4A Zn1 N11 97.06(8) 1_655 . ?
O1W Zn1 N11 87.33(8) . . ?
O3A Zn1 O1A 85.09(7) 2_567 . ?
O4A Zn1 O1A 87.34(7) 1_655 . ?
O1W Zn1 O1A 169.20(8) . . ?
N11 Zn1 O1A 103.05(8) . . ?
C4A O1A Zn1 138.49(17) . . ?
C5A O3A Zn1 128.09(16) . 2_567 ?
C5A O4A Zn1 134.14(17) . 1_455 ?
C3A C1A C2A 118.7(2) 2_577 . ?
C3A C1A C4A 117.5(2) 2_577 . ?
C2A C1A C4A 123.6(2) . . ?
C3A C2A C1A 119.8(2) . . ?
C3A C2A C5A 118.4(2) . . ?
C1A C2A C5A 121.8(2) . . ?
C2A C3A C1A 121.5(2) . 2_577 ?
O1A C4A O2A 124.0(2) . . ?
O1A C4A C1A 119.0(2) . . ?
O2A C4A C1A 116.8(2) . . ?
O3A C5A O4A 127.3(2) . . ?
O3A C5A C2A 116.2(2) . . ?
O4A C5A C2A 116.5(2) . . ?
C12 N11 C13 118.4(2) . . ?
C12 N11 Zn1 117.07(17) . . ?
C13 N11 Zn1 124.30(18) . . ?
C17 N12 C16 122.0(2) . . ?
C12 C11 C15 117.6(2) . . ?
C12 C11 C16 118.1(2) . . ?
C15 C11 C16 124.3(2) . . ?
N11 C12 C11 123.6(2) . . ?
N11 C13 C14 121.7(2) . . ?
C13 C14 C15 119.0(2) . . ?
C11 C15 C14 119.7(2) . . ?
N12 C16 C11 112.5(2) . . ?
O11 C17 N12 123.1(2) . . ?
O11 C17 C18 120.3(2) . . ?
N12 C17 C18 116.6(2) . . ?
C18 C18 C17 124.9(3) 2_586 . ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_Zn-cpb
_database_code_depnum_ccdc_archive 'CCDC 2282229'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-11 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            'C30 H24 N4 O7 Zn'
_chemical_formula_weight         617.90

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      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                   10.7634(15)
_cell_length_b                   11.1742(16)
_cell_length_c                   12.6382(18)
_cell_angle_alpha                78.282(4)
_cell_angle_beta                 69.923(4)
_cell_angle_gamma                82.799(4)
_cell_volume                     1395.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7265
_cell_measurement_theta_min      1.741
_cell_measurement_theta_max      31.034

_exptl_crystal_description       Needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.935
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18844
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             7265
_reflns_number_gt                6119
_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)+(0.0100P)²+0.5492P] 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         7265
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   2.181
_refine_ls_restrained_S_all      2.181
_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 0.54923(4) -0.11306(4) 0.34414(4) 0.01379(12) Uani 1 1 d . . . . .
O3 O 0.3061(2) 0.6218(2) 0.3017(2) 0.0202(6) Uani 1 1 d . . . . .
O8 O 0.4554(2) 0.0483(2) 0.3725(2) 0.0181(5) Uani 1 1 d . . . . .
O2 O 0.6290(2) 0.1119(2) 0.2228(2) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.4627(3) 0.2619(3) 0.3003(3) 0.0145(7) Uani 1 1 d . . . . .
C3 C 0.3343(3) 0.2843(3) 0.3719(3) 0.0193(8) Uani 1 1 d . . . . .
H3 H 0.285165 0.219179 0.418585 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2787(4) 0.4046(3) 0.3741(3) 0.0179(8) Uani 1 1 d . . . . .
H4 H 0.193817 0.420106 0.423242 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3527(3) 0.5005(3) 0.3013(3) 0.0159(7) Uani 1 1 d . . . . .
C6 C 0.4808(3) 0.4778(3) 0.2303(3) 0.0188(8) Uani 1 1 d . . . . .
H6 H 0.530107 0.542634 0.183231 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5353(3) 0.3595(3) 0.2294(3) 0.0178(8) Uani 1 1 d . . . . .
H7 H 0.620935 0.344761 0.181216 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5215(3) 0.1331(3) 0.2978(3) 0.0155(7) Uani 1 1 d . . . . .
O5 O -0.2925(2) 0.6996(2) 0.3119(2) 0.0216(6) Uani 1 1 d . . . . .
O4 O -0.2719(2) 0.8752(2) 0.3576(2) 0.0180(5) Uani 1 1 d . . . . .
C11 C -0.0852(3) 0.7317(3) 0.3236(3) 0.0148(7) Uani 1 1 d . . . . .
C10 C -0.0177(4) 0.6399(3) 0.2614(3) 0.0201(8) Uani 1 1 d . . . . .
H10 H -0.060816 0.604496 0.224168 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1111(4) 0.6003(4) 0.2537(3) 0.0220(8) Uani 1 1 d . . . . .
H9 H 0.154548 0.538920 0.211945 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1750(3) 0.6535(3) 0.3094(3) 0.0167(7) Uani 1 1 d . . . . .
C13 C 0.1120(4) 0.7459(3) 0.3705(3) 0.0187(8) Uani 1 1 d . . . . .
H13 H 0.155781 0.781283 0.407268 0.022 Uiso 1 1 calc R U . . .
C12 C -0.0170(3) 0.7853(3) 0.3764(3) 0.0172(7) Uani 1 1 d . . . . .
H12 H -0.059052 0.848456 0.416226 0.021 Uiso 1 1 calc R U . . .
C14 C -0.2248(3) 0.7696(3) 0.3311(3) 0.0156(7) Uani 1 1 d . . . . .
N3 N 0.5109(3) -0.1354(3) 0.2007(3) 0.0162(6) Uani 1 1 d . . . . .
N4 N 0.7822(3) -0.3254(3) -0.0464(3) 0.0223(7) Uani 1 1 d . . . . .
H12D H 0.832621 -0.265546 -0.063554 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5593(4) -0.2227(3) 0.0314(3) 0.0192(8) Uani 1 1 d . . . . .
C23 C 0.5916(3) -0.2027(3) 0.1229(3) 0.0166(7) Uani 1 1 d . . . . .
H23 H 0.671769 -0.236727 0.131444 0.020 Uiso 1 1 calc R U . . .
C27 C 0.3972(4) -0.0843(3) 0.1865(3) 0.0192(8) Uani 1 1 d . . . . .
H27 H 0.342714 -0.036046 0.238430 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3578(4) -0.1007(4) 0.0972(4) 0.0251(9) Uani 1 1 d . . . . .
H26 H 0.277675 -0.065188 0.089751 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4396(4) -0.1706(4) 0.0197(4) 0.0243(9) Uani 1 1 d . . . . .
H25 H 0.414762 -0.182981 -0.040620 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6501(4) -0.3004(4) -0.0537(4) 0.0249(9) Uani 1 1 d . . . . .
H28B H 0.610517 -0.377558 -0.041249 0.030 Uiso 1 1 calc R U . . .
H28A H 0.656397 -0.258719 -0.130459 0.030 Uiso 1 1 calc R U . . .
O7 O 0.7655(3) -0.5309(3) 0.0132(3) 0.0292(7) Uani 1 1 d . . . . .
C29 C 0.8294(4) -0.4404(4) -0.0131(3) 0.0207(8) Uani 1 1 d . . . . .
C30 C 0.9689(4) -0.4471(4) -0.0127(3) 0.0221(8) Uani 1 1 d . . . . .
H30 H 1.012688 -0.375268 -0.030602 0.027 Uiso 1 1 calc R U . . .
N1 N 0.4071(3) -0.2135(3) 0.4756(3) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.1042(3) -0.1033(3) 0.7845(3) 0.0254(8) Uani 1 1 d . . . . .
H12C H 0.184818 -0.096260 0.779451 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1975(4) -0.2167(3) 0.6259(3) 0.0193(8) Uani 1 1 d . . . . .
C19 C 0.3009(3) -0.1550(3) 0.5422(3) 0.0157(7) Uani 1 1 d . . . . .
H19 H 0.296969 -0.069970 0.531647 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4118(4) -0.3367(3) 0.4902(3) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.483716 -0.377369 0.443115 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3138(4) -0.4041(4) 0.5725(4) 0.0243(9) Uani 1 1 d . . . . .
H16 H 0.320464 -0.489151 0.581949 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2050(4) -0.3439(4) 0.6411(4) 0.0230(8) Uani 1 1 d . . . . .
H17 H 0.137522 -0.388143 0.696793 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0781(4) -0.1458(4) 0.6933(4) 0.0231(8) Uani 1 1 d . . . . .
H20B H 0.054736 -0.075986 0.642592 0.028 Uiso 1 1 calc R U . . .
H20A H 0.003584 -0.197535 0.725814 0.028 Uiso 1 1 calc R U . . .
O6 O -0.1106(2) -0.0946(3) 0.8930(3) 0.0269(7) Uani 1 1 d . . . . .
C21 C 0.0067(4) -0.0754(3) 0.8751(4) 0.0227(8) Uani 1 1 d . . . . .
C22 C 0.0445(4) -0.0184(4) 0.9546(4) 0.0248(9) Uani 1 1 d . . . . .
H22 H 0.133572 -0.008200 0.940295 0.030 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 O4 1.976(2) 1_645 ?
Zn1 O8 1.989(2) . ?
Zn1 N3 2.060(3) . ?
Zn1 N1 2.071(3) . ?
Zn1 C14 2.583(3) 1_645 ?
O3 C8 1.385(4) . ?
O3 C5 1.385(4) . ?
O8 C1 1.280(4) . ?
O2 C1 1.250(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.392(5) . ?
C2 C1 1.499(5) . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O5 C14 1.242(4) . ?
O4 C14 1.287(4) . ?
C11 C12 1.397(5) . ?
C11 C10 1.395(5) . ?
C11 C14 1.485(5) . ?
C10 C9 1.379(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.388(5) . ?
C9 H9 0.9300 . ?
C8 C13 1.383(5) . ?
C13 C12 1.385(5) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
N3 C27 1.338(4) . ?
N3 C23 1.355(5) . ?
N4 C29 1.360(5) . ?
N4 C28 1.446(5) . ?
N4 H12D 0.8600 . ?
C24 C23 1.381(5) . ?
C24 C25 1.389(5) . ?
C24 C28 1.521(5) . ?
C23 H23 0.9300 . ?
C27 C26 1.386(5) . ?
C27 H27 0.9300 . ?
C26 C25 1.374(6) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C28 H28B 0.9700 . ?
C28 H28A 0.9700 . ?
O7 C29 1.220(5) . ?
C29 C30 1.495(5) . ?
C30 C30 1.321(8) 2_745 ?
C30 H30 0.9300 . ?
N1 C19 1.348(5) . ?
N1 C15 1.348(4) . ?
N2 C21 1.322(5) . ?
N2 C20 1.452(5) . ?
N2 H12C 0.8600 . ?
C18 C19 1.386(5) . ?
C18 C17 1.391(5) . ?
C18 C20 1.508(5) . ?
C19 H19 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20B 0.9700 . ?
C20 H20A 0.9700 . ?
O6 C21 1.243(4) . ?
C21 C22 1.479(6) . ?
C22 C22 1.319(8) 2_557 ?
C22 H22 0.9300 . ?

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
O4 Zn1 O8 111.46(10) 1_645 . ?
O4 Zn1 N3 124.51(11) 1_645 . ?
O8 Zn1 N3 101.96(11) . . ?
O4 Zn1 N1 116.66(11) 1_645 . ?
O8 Zn1 N1 94.52(11) . . ?
N3 Zn1 N1 102.83(11) . . ?
O4 Zn1 C14 29.09(11) 1_645 1_645 ?
O8 Zn1 C14 140.49(11) . 1_645 ?
N3 Zn1 C14 105.06(12) . 1_645 ?
N1 Zn1 C14 106.79(11) . 1_645 ?
C8 O3 C5 119.1(3) . . ?
C1 O8 Zn1 109.1(2) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.2(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O3 C5 C4 122.0(3) . . ?
O3 C5 C6 117.3(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C1 O8 122.8(3) . . ?
O2 C1 C2 119.9(3) . . ?
O8 C1 C2 117.3(3) . . ?
C14 O4 Zn1 102.6(2) . 1_465 ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C14 122.4(3) . . ?
C10 C11 C14 119.7(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
O3 C8 C13 116.8(3) . . ?
O3 C8 C9 122.1(3) . . ?
C13 C8 C9 121.0(3) . . ?
C12 C13 C8 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O5 C14 O4 122.0(3) . . ?
O5 C14 C11 119.8(3) . . ?
O4 C14 C11 118.2(3) . . ?
O5 C14 Zn1 73.82(19) . 1_465 ?
O4 C14 Zn1 48.29(15) . 1_465 ?
C11 C14 Zn1 166.1(2) . 1_465 ?
C27 N3 C23 118.6(3) . . ?
C27 N3 Zn1 117.7(3) . . ?
C23 N3 Zn1 123.7(2) . . ?
C29 N4 C28 122.2(3) . . ?
C29 N4 H12D 118.9 . . ?
C28 N4 H12D 118.9 . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C28 121.6(3) . . ?
C25 C24 C28 120.4(3) . . ?
N3 C23 C24 122.4(3) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
N3 C27 C26 122.3(4) . . ?
N3 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N4 C28 C24 114.0(3) . . ?
N4 C28 H28B 108.8 . . ?
C24 C28 H28B 108.8 . . ?
N4 C28 H28A 108.8 . . ?
C24 C28 H28A 108.8 . . ?
H28B C28 H28A 107.7 . . ?
O7 C29 N4 123.7(3) . . ?
O7 C29 C30 122.3(4) . . ?
N4 C29 C30 113.9(3) . . ?
C30 C30 C29 121.3(5) 2_745 . ?
C30 C30 H30 119.3 2_745 . ?
C29 C30 H30 119.3 . . ?
C19 N1 C15 118.6(3) . . ?
C19 N1 Zn1 119.7(2) . . ?
C15 N1 Zn1 121.4(3) . . ?
C21 N2 C20 121.4(3) . . ?
C21 N2 H12C 119.3 . . ?
C20 N2 H12C 119.3 . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C20 120.0(3) . . ?
C17 C18 C20 121.8(3) . . ?
N1 C19 C18 122.5(3) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N1 C15 C16 122.1(4) . . ?
N1 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N2 C20 C18 111.2(3) . . ?
N2 C20 H20B 109.4 . . ?
C18 C20 H20B 109.4 . . ?
N2 C20 H20A 109.4 . . ?
C18 C20 H20A 109.4 . . ?
H20B C20 H20A 108.0 . . ?
O6 C21 N2 122.5(4) . . ?
O6 C21 C22 121.2(4) . . ?
N2 C21 C22 116.3(3) . . ?
C22 C22 C21 121.9(4) 2_557 . ?
C22 C22 H22 119.0 2_557 . ?
C21 C22 H22 119.0 . . ?

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
C7 C2 C3 C4 -0.9(6) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C8 O3 C5 C4 -42.2(5) . . . . ?
C8 O3 C5 C6 142.0(3) . . . . ?
C3 C4 C5 O3 -177.6(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
O3 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
Zn1 O8 C1 O2 -1.5(4) . . . . ?
Zn1 O8 C1 C2 176.4(2) . . . . ?
C3 C2 C1 O2 170.2(3) . . . . ?
C7 C2 C1 O2 -8.6(5) . . . . ?
C3 C2 C1 O8 -7.8(5) . . . . ?
C7 C2 C1 O8 173.4(3) . . . . ?
C12 C11 C10 C9 1.5(6) . . . . ?
C14 C11 C10 C9 -178.8(4) . . . . ?
C11 C10 C9 C8 0.0(6) . . . . ?
C5 O3 C8 C13 145.0(3) . . . . ?
C5 O3 C8 C9 -38.4(5) . . . . ?
C10 C9 C8 O3 -177.4(3) . . . . ?
C10 C9 C8 C13 -0.9(6) . . . . ?
O3 C8 C13 C12 177.0(3) . . . . ?
C9 C8 C13 C12 0.3(6) . . . . ?
C8 C13 C12 C11 1.2(6) . . . . ?
C10 C11 C12 C13 -2.0(5) . . . . ?
C14 C11 C12 C13 178.3(3) . . . . ?
Zn1 O4 C14 O5 -4.4(4) 1_465 . . . ?
Zn1 O4 C14 C11 175.7(3) 1_465 . . . ?
C12 C11 C14 O5 -159.8(4) . . . . ?
C10 C11 C14 O5 20.6(5) . . . . ?
C12 C11 C14 O4 20.2(5) . . . . ?
C10 C11 C14 O4 -159.5(3) . . . . ?
C12 C11 C14 Zn1 33.8(13) . . . 1_465 ?
C10 C11 C14 Zn1 -145.9(9) . . . 1_465 ?
C27 N3 C23 C24 -1.6(5) . . . . ?
Zn1 N3 C23 C24 175.7(3) . . . . ?
C25 C24 C23 N3 0.4(5) . . . . ?
C28 C24 C23 N3 -178.9(3) . . . . ?
C23 N3 C27 C26 1.9(5) . . . . ?
Zn1 N3 C27 C26 -175.6(3) . . . . ?
N3 C27 C26 C25 -1.0(6) . . . . ?
C27 C26 C25 C24 -0.3(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C28 C24 C25 C26 179.8(4) . . . . ?
C29 N4 C28 C24 114.4(4) . . . . ?
C23 C24 C28 N4 -13.9(5) . . . . ?
C25 C24 C28 N4 166.9(3) . . . . ?
C28 N4 C29 O7 -0.2(6) . . . . ?
C28 N4 C29 C30 179.2(3) . . . . ?
O7 C29 C30 C30 2.4(7) . . . 2_745 ?
N4 C29 C30 C30 -177.0(5) . . . 2_745 ?
C15 N1 C19 C18 0.7(5) . . . . ?
Zn1 N1 C19 C18 175.0(3) . . . . ?
C17 C18 C19 N1 0.3(5) . . . . ?
C20 C18 C19 N1 -176.7(3) . . . . ?
C19 N1 C15 C16 -1.6(5) . . . . ?
Zn1 N1 C15 C16 -175.8(3) . . . . ?
N1 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C19 C18 C17 C16 -0.4(5) . . . . ?
C20 C18 C17 C16 176.5(3) . . . . ?
C21 N2 C20 C18 -157.8(4) . . . . ?
C19 C18 C20 N2 -80.3(4) . . . . ?
C17 C18 C20 N2 102.8(4) . . . . ?
C20 N2 C21 O6 7.1(6) . . . . ?
C20 N2 C21 C22 -172.4(4) . . . . ?
O6 C21 C22 C22 -2.5(8) . . . 2_557 ?
N2 C21 C22 C22 177.0(5) . . . 2_557 ?

_refine_diff_density_max         2.751
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_ZN-bdc
_database_code_depnum_ccdc_archive 'CCDC 2282230'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-11 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            'C24 H20 N4 O6 Zn'
_chemical_formula_weight         525.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.130(4)
_cell_length_b                   10.419(3)
_cell_length_c                   16.247(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.526(11)
_cell_angle_gamma                90
_cell_volume                     2222.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    4155
_cell_measurement_theta_min      2.322
_cell_measurement_theta_max      25.993

_exptl_crystal_description       'recamgular flakes'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23442
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             4155
_reflns_number_gt                2527
_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)+(0.1000P)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_number_reflns         4155
_refine_ls_number_parameters     316
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1322
_refine_ls_wR_factor_ref         0.3141
_refine_ls_wR_factor_gt          0.2930
_refine_ls_goodness_of_fit_ref   1.750
_refine_ls_restrained_S_all      1.751
_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 0.75156(9) 0.50890(9) 0.07320(7) 0.0466(4) Uani 1 1 d . . . . .
O1A O 0.7524(6) 0.8100(6) 0.5422(4) 0.0608(19) Uani 1 1 d . . . . .
O2A O 0.7562(7) 0.8728(6) 0.4115(4) 0.068(2) Uani 1 1 d . . . . .
O3A O 0.7538(6) 0.5431(6) 0.1909(4) 0.0525(18) Uani 1 1 d . . . . .
O4A O 0.7495(5) 0.3402(5) 0.2249(4) 0.0457(16) Uani 1 1 d . . . . .
C1A C 0.7519(7) 0.4879(8) 0.3358(5) 0.0371(19) Uani 1 1 d . . . . .
C2A C 0.7495(7) 0.6200(9) 0.3579(6) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.747643 0.683969 0.318025 0.056 Uiso 1 1 calc R U . . .
C3A C 0.7499(7) 0.6501(8) 0.4419(5) 0.041(2) Uani 1 1 d . . . . .
C4A C 0.7479(8) 0.5536(9) 0.4967(6) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.743534 0.574186 0.552253 0.061 Uiso 1 1 calc R U . . .
C5A C 0.7518(9) 0.4267(9) 0.4754(6) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.756175 0.362742 0.515164 0.075 Uiso 1 1 calc R U . . .
C6A C 0.7492(8) 0.3978(9) 0.3942(7) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.745347 0.312133 0.378522 0.064 Uiso 1 1 calc R U . . .
C7A C 0.7494(7) 0.7916(9) 0.4646(6) 0.047(2) Uani 1 1 d . . . . .
C8A C 0.7506(6) 0.4525(9) 0.2446(6) 0.040(2) Uani 1 1 d . . . . .
N11A N 0.8722(6) 0.3995(8) 0.0343(5) 0.051(2) Uani 1 1 d . . . . .
C11A C 0.9642(7) 0.3054(12) -0.0777(7) 0.060(3) Uani 1 1 d . . . . .
C12A C 0.8931(8) 0.3938(10) -0.0445(6) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.859930 0.450104 -0.080126 0.061 Uiso 1 1 calc R U . . .
N12A N 1.0768(9) 0.2467(10) -0.1849(7) 0.086(3) Uani 1 1 d . . . . .
H12B H 1.122348 0.305634 -0.189124 0.103 Uiso 1 1 calc R U . . .
N22A N 1.3959(11) -0.1416(10) -0.2783(8) 0.102(4) Uani 1 1 d . . . . .
H22A H 1.355514 -0.202862 -0.264568 0.123 Uiso 1 1 calc R U . . .
C13A C 0.9186(8) 0.3184(11) 0.0867(7) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.903878 0.321988 0.142505 0.075 Uiso 1 1 calc R U . . .
C14A C 0.9863(9) 0.2319(12) 0.0591(9) 0.072(4) Uani 1 1 d . . . . .
H14A H 1.018117 0.176179 0.095891 0.087 Uiso 1 1 calc R U . . .
C15A C 1.0077(10) 0.2260(15) -0.0206(10) 0.086(4) Uani 1 1 d . . . . .
H15A H 1.054445 0.164984 -0.038231 0.103 Uiso 1 1 calc R U . . .
C16A C 0.9783(7) 0.2917(15) -0.1676(8) 0.079(4) Uani 1 1 d . . . . .
H16A H 0.967820 0.374136 -0.194076 0.095 Uiso 1 1 calc R U . . .
H16B H 0.928297 0.232098 -0.189533 0.095 Uiso 1 1 calc R U . . .
N21A N 1.3733(6) -0.0965(8) -0.5327(5) 0.051(2) Uani 1 1 d . . . . .
C21A C 1.4627(10) -0.1820(12) -0.4184(9) 0.077(4) Uani 1 1 d . . . . .
C22A C 1.3925(7) -0.1011(10) -0.4514(7) 0.054(3) Uani 1 1 d . . . . .
H22B H 1.356528 -0.046940 -0.416683 0.065 Uiso 1 1 calc R U . . .
C23A C 1.4225(10) -0.1739(12) -0.5812(9) 0.080(4) Uani 1 1 d . . . . .
H23A H 1.408947 -0.169664 -0.637423 0.096 Uiso 1 1 calc R U . . .
C24A C 1.4946(9) -0.2632(17) -0.5532(12) 0.103(5) Uani 1 1 d . . . . .
H24A H 1.528700 -0.318097 -0.588690 0.123 Uiso 1 1 calc R U . . .
C25A C 1.5110(9) -0.2638(15) -0.4715(11) 0.094(5) Uani 1 1 d . . . . .
H25A H 1.557364 -0.322561 -0.449864 0.112 Uiso 1 1 calc R U . . .
C26A C 1.4825(9) -0.1793(15) -0.3238(10) 0.090(5) Uani 1 1 d . . . . .
H26A H 1.503770 -0.264005 -0.305857 0.109 Uiso 1 1 calc R U . . .
H26B H 1.537875 -0.120215 -0.312017 0.109 Uiso 1 1 calc R U . . .
O31A O 1.0519(8) 0.0356(11) -0.2043(11) 0.154(7) Uani 1 1 d . . . . .
O32A O 1.4295(8) 0.0674(11) -0.2486(11) 0.165(7) Uani 1 1 d . . . . .
C31A C 1.2288(12) 0.1012(12) -0.2135(7) 0.091(4) Uani 1 1 d D U . . .
H31A H 1.274694 0.169113 -0.215221 0.110 Uiso 1 1 calc R U . . .
C32A C 1.2546(9) -0.0130(8) -0.2246(8) 0.060(3) Uani 1 1 d . . . . .
H32A H 1.212404 -0.083629 -0.217043 0.072 Uiso 1 1 calc R U . . .
C33A C 1.1132(13) 0.1198(15) -0.1965(10) 0.119(6) Uani 1 1 d D U . . .
C34A C 1.3670(12) -0.0199(13) -0.2526(8) 0.081(4) 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
Zn1 O1A 1.954(7) 4_575 ?
Zn1 O3A 1.946(6) . ?
Zn1 N11A 2.056(8) . ?
Zn1 N21A 2.076(8) 2_754 ?
O1A C7A 1.275(12) . ?
O2A C7A 1.212(12) . ?
O3A C8A 1.287(11) . ?
O4A C8A 1.213(10) . ?
C1A C6A 1.335(13) . ?
C1A C2A 1.422(11) . ?
C1A C8A 1.527(13) . ?
C2A C3A 1.400(13) . ?
C3A C4A 1.344(13) . ?
C3A C7A 1.519(12) . ?
C4A C5A 1.367(13) . ?
C5A C6A 1.353(14) . ?
N11A C12A 1.313(12) . ?
N11A C13A 1.341(13) . ?
C11A C12A 1.421(14) . ?
C11A C15A 1.365(19) . ?
C11A C16A 1.481(17) . ?
N12A C33A 1.419(17) . ?
N12A C16A 1.406(14) . ?
N22A C34A 1.389(17) . ?
N22A C26A 1.418(17) . ?
C13A C14A 1.345(16) . ?
C14A C15A 1.329(19) . ?
N21A C23A 1.303(15) . ?
N21A C22A 1.342(13) . ?
C21A C22A 1.356(16) . ?
C21A C25A 1.37(2) . ?
C21A C26A 1.56(2) . ?
C23A C24A 1.400(19) . ?
C24A C25A 1.34(2) . ?
O31A C33A 1.197(17) . ?
O32A C34A 1.226(15) . ?
C31A C32A 1.250(14) . ?
C31A C33A 1.557(10) . ?
C32A C34A 1.550(19) . ?

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
O1A Zn1 O3A 94.4(3) 4_575 . ?
O1A Zn1 N11A 116.8(3) 4_575 . ?
O3A Zn1 N11A 113.5(3) . . ?
O1A Zn1 N21A 115.8(3) 4_575 2_754 ?
O3A Zn1 N21A 114.4(3) . 2_754 ?
N11A Zn1 N21A 102.6(3) . 2_754 ?
C7A O1A Zn1 113.6(6) . 4_576 ?
C8A O3A Zn1 122.1(6) . . ?
C6A C1A C2A 120.0(8) . . ?
C6A C1A C8A 121.3(8) . . ?
C2A C1A C8A 118.6(8) . . ?
C1A C2A C3A 117.6(8) . . ?
C4A C3A C2A 118.6(8) . . ?
C4A C3A C7A 124.4(8) . . ?
C2A C3A C7A 117.1(8) . . ?
C3A C4A C5A 123.7(9) . . ?
C4A C5A C6A 117.5(9) . . ?
C1A C6A C5A 122.4(9) . . ?
O2A C7A O1A 126.6(9) . . ?
O2A C7A C3A 120.2(9) . . ?
O1A C7A C3A 112.7(8) . . ?
O4A C8A O3A 121.9(9) . . ?
O4A C8A C1A 119.4(8) . . ?
O3A C8A C1A 118.7(8) . . ?
C12A N11A C13A 119.5(9) . . ?
C12A N11A Zn1 119.5(7) . . ?
C13A N11A Zn1 120.1(7) . . ?
C12A C11A C15A 114.1(11) . . ?
C12A C11A C16A 121.7(10) . . ?
C15A C11A C16A 123.8(11) . . ?
N11A C12A C11A 122.9(10) . . ?
C33A N12A C16A 130.4(12) . . ?
C34A N22A C26A 129.2(13) . . ?
N11A C13A C14A 120.5(11) . . ?
C13A C14A C15A 120.2(12) . . ?
C14A C15A C11A 122.8(11) . . ?
C11A C16A N12A 110.7(10) . . ?
C23A N21A C22A 118.9(10) . . ?
C23A N21A Zn1 122.0(9) . 2_744 ?
C22A N21A Zn1 118.1(7) . 2_744 ?
C22A C21A C25A 117.0(13) . . ?
C22A C21A C26A 119.1(12) . . ?
C25A C21A C26A 123.9(12) . . ?
C21A C22A N21A 122.1(10) . . ?
N21A C23A C24A 123.5(14) . . ?
C25A C24A C23A 115.2(13) . . ?
C24A C25A C21A 123.2(12) . . ?
N22A C26A C21A 113.1(10) . . ?
C32A C31A C33A 114.2(13) . . ?
C31A C32A C34A 110.3(11) . . ?
O31A C33A N12A 118.0(14) . . ?
O31A C33A C31A 123.1(13) . . ?
N12A C33A C31A 118.0(12) . . ?
O32A C34A N22A 120.6(15) . . ?
O32A C34A C32A 126.0(13) . . ?
N22A C34A C32A 113.2(12) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.156

