# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_m_DFB
_database_code_depnum_ccdc_archive 'CCDC 2266788'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 F2 N2 O4 Zn'
_chemical_formula_weight         573.83

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'
F F 0.0171 0.0103 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.80660(10)
_cell_length_b                   9.8765(2)
_cell_length_c                   16.3671(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3610(10)
_cell_angle_gamma                90
_cell_volume                     1260.86(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      3.516
_cell_measurement_theta_max      28.294

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.0905
_exptl_absorpt_coefficient_mu    1.029
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28012
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.516
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3105
_reflns_number_gt                2915
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0404P)²+0.3371P] 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         3105
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.69431(2) 0.750000 0.03996(9) Uani 1 2 d S T P . .
O2 O 0.73076(15) 0.75912(14) 0.71928(7) 0.0523(3) Uani 1 1 d . . . . .
O1 O 0.53388(15) 0.83779(14) 0.63323(9) 0.0604(3) Uani 1 1 d . . . . .
C3 C 0.91314(16) 1.01786(14) 0.49048(8) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.43173(18) 0.53115(14) 0.67336(8) 0.0494(3) Uani 1 1 d . . . . .
C5 C 0.82554(17) 0.88374(14) 0.60585(8) 0.0383(3) Uani 1 1 d . . . . .
C4 C 0.78501(16) 0.96635(14) 0.54095(8) 0.0385(3) Uani 1 1 d . . . . .
H4 H 0.670942 0.989276 0.529641 0.046 Uiso 1 1 calc R U . . .
C1 C 1.00064(19) 1.14915(17) 0.37503(9) 0.0459(3) Uani 1 1 d . . . . .
H1 H 0.972827 1.204054 0.330259 0.055 Uiso 1 1 calc R U . . .
C2 C 0.87379(18) 1.10056(16) 0.42208(9) 0.0451(3) Uani 1 1 d . . . . .
H2 H 0.760117 1.122309 0.408814 0.054 Uiso 1 1 calc R U . . .
C6 C 0.68682(19) 0.82462(14) 0.65544(9) 0.0415(3) Uani 1 1 d . . . . .
C11 C 0.4631(2) 0.40997(17) 0.70879(11) 0.0544(4) Uani 1 1 d . . . . .
C10 C 0.4288(3) 0.2864(2) 0.66928(19) 0.0830(7) Uani 1 1 d . . . . .
C7 C 0.3621(3) 0.5344(3) 0.59851(13) 0.0743(6) Uani 1 1 d . . . . .
H7 H 0.338477 0.617727 0.574069 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3580(5) 0.2954(3) 0.5899(2) 0.1116(11) Uani 1 1 d . . . . .
H9 H 0.334389 0.216641 0.560410 0.134 Uiso 1 1 calc R U . . .
C16 C 1.000000 0.4633(4) 0.750000 0.0896(10) Uani 1 2 d S T P . .
H16 H 0.999998 0.557430 0.750000 0.108 Uiso 1 2 calc R U P . .
C12 C 0.4664(4) 0.1628(2) 0.7114(2) 0.1146(13) Uani 1 1 d . . . . .
H12 H 0.444158 0.080801 0.685159 0.138 Uiso 1 1 calc R U . . .
C8 C 0.3232(5) 0.4165(4) 0.55533(17) 0.1057(10) Uani 1 1 d . . . . .
H8 H 0.273484 0.421166 0.502791 0.127 Uiso 1 1 calc R U . . .
F1 F 0.8773(4) 0.4572(4) 0.61995(15) 0.2043(15) Uani 1 1 d . . . . .
C15 C 0.9392(4) 0.3912(4) 0.68611(19) 0.1005(9) Uani 1 1 d . . . . .
C14 C 0.9391(6) 0.2533(5) 0.6842(3) 0.1314(14) Uani 1 1 d . . . . .
H14 H 0.897793 0.206205 0.638281 0.158 Uiso 1 1 calc R U . . .
C13 C 1.000000 0.1891(5) 0.750000 0.144(3) Uani 1 2 d S T P . .
H13 H 1.000000 0.094892 0.750001 0.172 Uiso 1 2 calc R U P . .


_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 O2 1.9956(11) 2_656 ?
Zn1 O2 1.9956(11) . ?
Zn1 N1 2.0974(13) 2_656 ?
Zn1 N1 2.0975(13) . ?
Zn1 O1 2.4025(13) 2_656 ?
Zn1 O1 2.4025(13) . ?
Zn1 C6 2.5227(14) 2_656 ?
Zn1 C6 2.5228(14) . ?
O2 C6 1.2642(19) . ?
O1 C6 1.2405(19) . ?
C3 C2 1.4094(19) . ?
C3 C4 1.4177(19) . ?
C3 C3 1.423(2) 3_776 ?
N1 C7 1.320(2) . ?
N1 C11 1.348(2) . ?
C5 C4 1.366(2) . ?
C5 C1 1.418(2) 3_776 ?
C5 C6 1.4983(19) . ?
C1 C2 1.366(2) . ?
C11 C10 1.401(2) . ?
C11 C11 1.445(4) 2_656 ?
C10 C9 1.394(4) . ?
C10 C12 1.427(4) . ?
C7 C8 1.390(3) . ?
C9 C8 1.345(5) . ?
C16 C15 1.336(4) 2_756 ?
C16 C15 1.336(4) . ?
C12 C12 1.348(7) 2_656 ?
F1 C15 1.337(4) . ?
C15 C14 1.362(6) . ?
C14 C13 1.322(5) . ?

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
O2 Zn1 O2 142.58(8) 2_656 . ?
O2 Zn1 N1 107.79(5) 2_656 2_656 ?
O2 Zn1 N1 100.80(5) . 2_656 ?
O2 Zn1 N1 100.80(5) 2_656 . ?
O2 Zn1 N1 107.79(5) . . ?
N1 Zn1 N1 79.60(8) 2_656 . ?
O2 Zn1 O1 58.69(4) 2_656 2_656 ?
O2 Zn1 O1 98.12(5) . 2_656 ?
N1 Zn1 O1 90.63(5) 2_656 2_656 ?
N1 Zn1 O1 153.55(5) . 2_656 ?
O2 Zn1 O1 98.13(5) 2_656 . ?
O2 Zn1 O1 58.69(4) . . ?
N1 Zn1 O1 153.55(5) 2_656 . ?
N1 Zn1 O1 90.63(5) . . ?
O1 Zn1 O1 107.71(7) 2_656 . ?
O2 Zn1 C6 29.67(5) 2_656 2_656 ?
O2 Zn1 C6 122.79(5) . 2_656 ?
N1 Zn1 C6 99.45(5) 2_656 2_656 ?
N1 Zn1 C6 128.30(5) . 2_656 ?
O1 Zn1 C6 29.04(4) 2_656 2_656 ?
O1 Zn1 C6 105.81(5) . 2_656 ?
O2 Zn1 C6 122.80(5) 2_656 . ?
O2 Zn1 C6 29.67(5) . . ?
N1 Zn1 C6 128.30(5) 2_656 . ?
N1 Zn1 C6 99.45(5) . . ?
O1 Zn1 C6 105.81(5) 2_656 . ?
O1 Zn1 C6 29.04(4) . . ?
C6 Zn1 C6 118.66(7) 2_656 . ?
C6 O2 Zn1 98.94(9) . . ?
C6 O1 Zn1 80.86(9) . . ?
C2 C3 C4 122.34(12) . . ?
C2 C3 C3 119.48(16) . 3_776 ?
C4 C3 C3 118.18(15) . 3_776 ?
C7 N1 C11 118.79(17) . . ?
C7 N1 Zn1 128.39(14) . . ?
C11 N1 Zn1 112.81(11) . . ?
C4 C5 C1 119.83(13) . 3_776 ?
C4 C5 C6 120.30(13) . . ?
C1 C5 C6 119.85(13) 3_776 . ?
C5 C4 C3 121.40(12) . . ?
C2 C1 C5 120.29(13) . 3_776 ?
C1 C2 C3 120.79(13) . . ?
O1 C6 O2 121.40(14) . . ?
O1 C6 C5 120.58(14) . . ?
O2 C6 C5 118.01(13) . . ?
O1 C6 Zn1 70.09(9) . . ?
O2 C6 Zn1 51.39(7) . . ?
C5 C6 Zn1 168.56(11) . . ?
N1 C11 C10 123.13(19) . . ?
N1 C11 C11 117.39(9) . 2_656 ?
C10 C11 C11 119.48(15) . 2_656 ?
C9 C10 C11 115.8(2) . . ?
C9 C10 C12 124.8(2) . . ?
C11 C10 C12 119.4(3) . . ?
N1 C7 C8 121.6(2) . . ?
C8 C9 C10 120.9(2) . . ?
C15 C16 C15 115.6(4) 2_756 . ?
C12 C12 C10 121.16(16) 2_656 . ?
C9 C8 C7 119.7(3) . . ?
C16 C15 F1 118.6(3) . . ?
C16 C15 C14 123.4(3) . . ?
F1 C15 C14 118.0(4) . . ?
C13 C14 C15 117.5(4) . . ?
C14 C13 C14 122.6(5) 2_756 . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_p_DFB
_database_code_depnum_ccdc_archive 'CCDC 2266789'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 F2 N2 O4 Zn'
_chemical_formula_weight         573.83

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'
F F 0.0171 0.0103 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.8873(3)
_cell_length_b                   9.9771(4)
_cell_length_c                   16.0181(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.433(2)
_cell_angle_gamma                90
_cell_volume                     1258.24(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3147
_cell_measurement_theta_min      2.041
_cell_measurement_theta_max      28.325

_exptl_crystal_description       Cube
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.031
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27356
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3145
_reflns_number_gt                1924
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0483P)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         3145
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.69881(4) 0.750000 0.04031(18) Uani 1 2 d S T P . .
F1 F 0.1613(6) 0.6583(4) 0.4019(2) 0.1895(17) Uani 1 1 d . . . . .
O1 O 0.5320(3) 0.8474(2) 0.63171(14) 0.0614(6) Uani 1 1 d . . . . .
O2 O 0.7271(2) 0.7602(2) 0.71792(12) 0.0510(5) Uani 1 1 d . . . . .
N1 N 0.4295(3) 0.5378(2) 0.67135(15) 0.0488(6) Uani 1 1 d . . . . .
C1 C 0.6833(4) 0.8302(2) 0.65412(17) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.8228(3) 0.8871(3) 0.60541(16) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.7851(3) 0.9692(3) 0.53920(16) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.672751 0.993487 0.526384 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9151(3) 1.0190(3) 0.48880(16) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.8786(3) 1.0996(3) 0.41911(17) 0.0452(7) Uani 1 1 d . . . . .
H5 H 0.766393 1.121658 0.403819 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0063(4) 1.1468(3) 0.37287(18) 0.0453(7) Uani 1 1 d . . . . .
H6 H 0.980482 1.201609 0.326881 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4618(4) 0.4180(3) 0.70803(19) 0.0547(8) Uani 1 1 d . . . . .
C8 C 0.4253(6) 0.2959(4) 0.6680(3) 0.0842(12) Uani 1 1 d . . . . .
C9 C 0.3509(7) 0.3035(5) 0.5878(3) 0.1127(18) Uani 1 1 d . . . . .
H9 H 0.323996 0.224943 0.558691 0.135 Uiso 1 1 calc R U . . .
C10 C 0.3165(7) 0.4236(5) 0.5507(3) 0.1082(16) Uani 1 1 d . . . . .
H10 H 0.266377 0.427935 0.496689 0.130 Uiso 1 1 calc R U . . .
C11 C 0.3579(5) 0.5405(4) 0.5952(2) 0.0742(10) Uani 1 1 d . . . . .
H11 H 0.334014 0.622998 0.570187 0.089 Uiso 1 1 calc R U . . .
C12 C 0.4651(8) 0.1735(4) 0.7115(3) 0.118(2) Uani 1 1 d . . . . .
H12 H 0.441248 0.092214 0.684925 0.141 Uiso 1 1 calc R U . . .
C13 C 0.0404(7) 0.7770(4) 0.2875(3) 0.1085(16) Uani 1 1 d . . . . .
H13 H 0.069585 0.857315 0.314095 0.130 Uiso 1 1 calc R U . . .
C14 C 0.0795(7) 0.6589(5) 0.3248(3) 0.1043(14) Uani 1 1 d . . . . .
C15 C 0.0413(7) 0.5400(5) 0.2880(3) 0.1098(18) Uani 1 1 d . . . . .
H15 H 0.071351 0.459905 0.314633 0.132 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 O2 1.9893(19) . ?
Zn1 O2 1.9894(19) 2_656 ?
Zn1 N1 2.096(2) . ?
Zn1 N1 2.096(2) 2_656 ?
Zn1 O1 2.431(2) 2_656 ?
Zn1 O1 2.431(2) . ?
Zn1 C1 2.536(3) 2_656 ?
Zn1 C1 2.536(3) . ?
F1 C14 1.358(5) . ?
O1 C1 1.237(3) . ?
O2 C1 1.269(3) . ?
N1 C11 1.313(4) . ?
N1 C7 1.349(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.359(4) . ?
C2 C6 1.412(4) 3_776 ?
C3 C4 1.431(4) . ?
C4 C5 1.392(4) . ?
C4 C4 1.418(5) 3_776 ?
C5 C6 1.370(4) . ?
C7 C8 1.399(4) . ?
C7 C7 1.440(6) 2_656 ?
C8 C9 1.382(6) . ?
C8 C12 1.432(5) . ?
C9 C10 1.358(6) . ?
C10 C11 1.396(5) . ?
C12 C12 1.321(10) 2_656 ?
C13 C13 1.327(9) 2 ?
C13 C14 1.348(6) . ?
C14 C15 1.350(6) . ?
C15 C15 1.346(9) 2 ?

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
O2 Zn1 O2 144.15(13) . 2_656 ?
O2 Zn1 N1 106.93(9) . . ?
O2 Zn1 N1 100.40(9) 2_656 . ?
O2 Zn1 N1 100.40(9) . 2_656 ?
O2 Zn1 N1 106.93(9) 2_656 2_656 ?
N1 Zn1 N1 79.93(13) . 2_656 ?
O2 Zn1 O1 98.67(8) . 2_656 ?
O2 Zn1 O1 58.25(7) 2_656 2_656 ?
N1 Zn1 O1 154.12(8) . 2_656 ?
N1 Zn1 O1 92.01(9) 2_656 2_656 ?
O2 Zn1 O1 58.25(7) . . ?
O2 Zn1 O1 98.67(8) 2_656 . ?
N1 Zn1 O1 92.01(9) . . ?
N1 Zn1 O1 154.12(8) 2_656 . ?
O1 Zn1 O1 104.84(11) 2_656 . ?
O2 Zn1 C1 123.51(9) . 2_656 ?
O2 Zn1 C1 29.52(8) 2_656 2_656 ?
N1 Zn1 C1 128.29(9) . 2_656 ?
N1 Zn1 C1 99.93(9) 2_656 2_656 ?
O1 Zn1 C1 28.75(7) 2_656 2_656 ?
O1 Zn1 C1 104.26(8) . 2_656 ?
O2 Zn1 C1 29.53(8) . . ?
O2 Zn1 C1 123.51(9) 2_656 . ?
N1 Zn1 C1 99.93(9) . . ?
N1 Zn1 C1 128.29(9) 2_656 . ?
O1 Zn1 C1 104.26(8) 2_656 . ?
O1 Zn1 C1 28.75(8) . . ?
C1 Zn1 C1 117.77(12) 2_656 . ?
C1 O1 Zn1 80.35(16) . . ?
C1 O2 Zn1 99.87(16) . . ?
C11 N1 C7 118.8(3) . . ?
C11 N1 Zn1 128.8(2) . . ?
C7 N1 Zn1 112.38(19) . . ?
O1 C1 O2 121.4(2) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 C2 117.1(2) . . ?
O1 C1 Zn1 70.90(15) . . ?
O2 C1 Zn1 50.61(12) . . ?
C2 C1 Zn1 167.0(2) . . ?
C3 C2 C6 119.8(2) . 3_776 ?
C3 C2 C1 120.1(2) . . ?
C6 C2 C1 120.0(2) 3_776 . ?
C2 C3 C4 121.3(2) . . ?
C5 C4 C4 120.3(3) . 3_776 ?
C5 C4 C3 122.2(2) . . ?
C4 C4 C3 117.5(3) 3_776 . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C2 120.4(3) . 3_776 ?
N1 C7 C8 122.9(3) . . ?
N1 C7 C7 117.65(16) . 2_656 ?
C8 C7 C7 119.4(2) . 2_656 ?
C9 C8 C7 116.3(4) . . ?
C9 C8 C12 124.6(4) . . ?
C7 C8 C12 119.1(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C11 118.6(4) . . ?
N1 C11 C10 122.2(4) . . ?
C12 C12 C8 121.5(3) 2_656 . ?
C13 C13 C14 119.1(3) 2 . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 F1 119.3(5) . . ?
C15 C14 F1 118.3(5) . . ?
C15 C15 C14 118.5(3) 2 . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.061

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

data_o_DFB
_database_code_depnum_ccdc_archive 'CCDC 2266790'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2023-10-05 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 H18 F2 N2 O4 Zn'
_chemical_formula_weight         573.83

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'
F F 0.0171 0.0103 '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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   14.980(3)
_cell_length_b                   9.8498(17)
_cell_length_c                   16.639(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.860(7)
_cell_angle_gamma                90
_cell_volume                     2446.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.14

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.061
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.949
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29522
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4301
_reflns_number_gt                3002
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0857P)²+16.6659P] 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         4301
_refine_ls_number_parameters     305
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.044
_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 0.250000 0.27608(10) 0.750000 0.0171(3) Uani 1 2 d S T P . .
Zn2 Zn 0.750000 0.72135(10) 0.750000 0.0186(3) Uani 1 2 d S T P . .
F1 F 0.3584(6) 0.4494(12) 0.5625(6) 0.183(3) Uani 1 1 d D U . . .
F2 F 0.4001(5) 0.6828(13) 0.5784(6) 0.183(3) Uani 1 1 d D U . . .
O1 O 0.2583(3) 0.2210(5) 0.6295(3) 0.0238(10) Uani 1 1 d . . . . .
O2 O 0.3612(3) 0.1437(4) 0.7208(2) 0.0206(10) Uani 1 1 d . . . . .
O3 O 0.6365(3) 0.8733(5) 0.7553(3) 0.0252(11) Uani 1 1 d . . . . .
O4 O 0.7059(3) 0.7719(5) 0.8605(3) 0.0237(10) Uani 1 1 d . . . . .
N1 N 0.3385(3) 0.4425(5) 0.7726(3) 0.0211(12) Uani 1 1 d . . . . .
N2 N 0.6724(4) 0.5581(6) 0.7028(4) 0.0323(14) Uani 1 1 d . . . . .
C1 C 0.2941(6) 0.5398(9) 0.5364(4) 0.121(2) Uani 1 1 d DG U . . .
C2 C 0.3192(5) 0.6752(11) 0.5455(4) 0.121(2) Uani 1 1 d DG U . . .
C3 C 0.2593(7) 0.7774(7) 0.5203(5) 0.121(2) Uani 1 1 d DG U . . .
H3 H 0.276456 0.869928 0.526518 0.145 Uiso 1 1 calc R U . . .
C4 C 0.1742(6) 0.7443(9) 0.4861(5) 0.121(2) Uani 1 1 d G U . . .
H4 H 0.133239 0.814212 0.468848 0.145 Uiso 1 1 calc R U . . .
C5 C 0.1491(6) 0.6090(11) 0.4770(5) 0.121(2) Uani 1 1 d G U . . .
H5 H 0.090924 0.586371 0.453557 0.145 Uiso 1 1 calc R U . . .
C6 C 0.2090(7) 0.5067(7) 0.5021(6) 0.121(2) Uani 1 1 d G U . . .
H6 H 0.191825 0.414245 0.495936 0.145 Uiso 1 1 calc R U . . .
C7 C 0.2979(4) 0.5644(7) 0.7626(4) 0.0271(15) Uani 1 1 d . . . . .
C8 C 0.3423(5) 0.6881(8) 0.7757(5) 0.0394(19) Uani 1 1 d . . . . .
C9 C 0.4341(6) 0.6820(9) 0.8014(6) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.467451 0.763159 0.811338 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4749(5) 0.5587(9) 0.8119(5) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.536804 0.553572 0.829473 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4249(5) 0.4390(8) 0.7966(4) 0.0324(17) Uani 1 1 d . . . . .
H11 H 0.453932 0.353599 0.803655 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2939(6) 0.8131(8) 0.7621(6) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.324500 0.897026 0.770250 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3314(4) 0.1568(6) 0.6480(4) 0.0200(14) Uani 1 1 d . . . . .
C14 C 0.3846(4) 0.1038(6) 0.5833(4) 0.0176(13) Uani 1 1 d . . . . .
C15 C 0.4600(4) 0.0263(6) 0.6017(4) 0.0172(13) Uani 1 1 d . . . . .
H15 H 0.476308 0.001492 0.656135 0.021 Uiso 1 1 calc R U . . .
C16 C 0.5129(4) -0.0164(6) 0.5413(3) 0.0163(13) Uani 1 1 d . . . . .
C17 C 0.5938(4) -0.0915(7) 0.5588(4) 0.0209(14) Uani 1 1 d . . . . .
H17 H 0.613340 -0.111779 0.613240 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6439(4) -0.1349(6) 0.4981(4) 0.0206(14) Uani 1 1 d . . . . .
H18 H 0.697268 -0.185502 0.510733 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5986(6) 0.5604(10) 0.6536(5) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.571728 0.645386 0.639235 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5583(8) 0.4403(13) 0.6216(7) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.506509 0.444886 0.584617 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5936(9) 0.3202(13) 0.6437(8) 0.083(4) Uani 1 1 d . . . . .
H21 H 0.565670 0.239228 0.623258 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6708(8) 0.3120(9) 0.6963(7) 0.065(3) Uani 1 1 d . . . . .
C23 C 0.7079(6) 0.4351(8) 0.7233(5) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.7129(8) 0.1872(9) 0.7244(8) 0.087(5) Uani 1 1 d . U . . .
H24 H 0.687636 0.103069 0.706258 0.104 Uiso 1 1 calc R U . . .
C25 C 0.6474(4) 0.8541(6) 0.8305(4) 0.0194(14) Uani 1 1 d . . . . .
C26 C 0.5343(4) 0.9547(6) 1.0168(4) 0.0172(13) Uani 1 1 d . . . . .
C27 C 0.5936(4) 0.8961(6) 0.9652(4) 0.0176(13) Uani 1 1 d . . . . .
H27 H 0.638414 0.835096 0.986951 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5879(4) 0.9253(6) 0.8846(4) 0.0171(13) Uani 1 1 d . . . . .
C29 C 0.5214(4) 1.0173(6) 0.8515(4) 0.0196(14) Uani 1 1 d . . . . .
H29 H 0.518317 1.039100 0.795697 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4617(4) 1.0746(6) 0.8996(4) 0.0184(13) Uani 1 1 d . . . . .
H30 H 0.417044 1.134835 0.876610 0.022 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 O1 2.091(4) 2_556 ?
Zn1 O1 2.091(4) . ?
Zn1 N1 2.121(5) . ?
Zn1 N1 2.121(5) 2_556 ?
Zn1 O2 2.203(4) . ?
Zn1 O2 2.203(4) 2_556 ?
Zn1 C13 2.469(6) . ?
Zn1 C13 2.469(6) 2_556 ?
Zn2 O4 2.067(4) . ?
Zn2 O4 2.067(4) 2_656 ?
Zn2 N2 2.098(6) . ?
Zn2 N2 2.098(6) 2_656 ?
Zn2 O3 2.273(5) . ?
Zn2 O3 2.273(5) 2_656 ?
Zn2 C25 2.493(6) 2_656 ?
Zn2 C25 2.493(6) . ?
F1 C1 1.356(8) . ?
F2 C2 1.289(5) . ?
O1 C13 1.278(7) . ?
O2 C13 1.263(7) . ?
O3 C25 1.262(7) . ?
O4 C25 1.265(8) . ?
N1 C11 1.322(9) . ?
N1 C7 1.350(9) . ?
N2 C19 1.319(11) . ?
N2 C23 1.356(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.396(10) . ?
C7 C7 1.461(13) 2_556 ?
C8 C9 1.406(11) . ?
C8 C12 1.437(11) . ?
C9 C10 1.364(12) . ?
C10 C11 1.409(11) . ?
C12 C12 1.342(17) 2_556 ?
C13 C14 1.487(9) . ?
C14 C15 1.377(9) . ?
C14 C18 1.420(8) 3_656 ?
C15 C16 1.396(8) . ?
C16 C17 1.429(9) . ?
C16 C16 1.432(12) 3_656 ?
C17 C18 1.376(9) . ?
C19 C20 1.411(13) . ?
C20 C21 1.334(17) . ?
C21 C22 1.392(17) . ?
C22 C23 1.393(12) . ?
C22 C24 1.442(15) . ?
C23 C23 1.479(18) 2_656 ?
C24 C24 1.34(3) 2_656 ?
C25 C28 1.494(8) . ?
C26 C27 1.408(8) . ?
C26 C30 1.416(8) 3_677 ?
C26 C26 1.439(12) 3_677 ?
C27 C28 1.367(9) . ?
C28 C29 1.423(9) . ?
C29 C30 1.372(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 149.9(3) 2_556 . ?
O1 Zn1 N1 96.78(19) 2_556 . ?
O1 Zn1 N1 106.43(19) . . ?
O1 Zn1 N1 106.43(19) 2_556 2_556 ?
O1 Zn1 N1 96.78(19) . 2_556 ?
N1 Zn1 N1 78.8(3) . 2_556 ?
O1 Zn1 O2 99.53(16) 2_556 . ?
O1 Zn1 O2 61.78(16) . . ?
N1 Zn1 O2 91.34(18) . . ?
N1 Zn1 O2 153.08(18) 2_556 . ?
O1 Zn1 O2 61.78(16) 2_556 2_556 ?
O1 Zn1 O2 99.53(17) . 2_556 ?
N1 Zn1 O2 153.08(18) . 2_556 ?
N1 Zn1 O2 91.34(18) 2_556 2_556 ?
O2 Zn1 O2 107.4(2) . 2_556 ?
O1 Zn1 C13 127.5(2) 2_556 . ?
O1 Zn1 C13 31.17(18) . . ?
N1 Zn1 C13 98.7(2) . . ?
N1 Zn1 C13 125.7(2) 2_556 . ?
O2 Zn1 C13 30.68(18) . . ?
O2 Zn1 C13 107.26(18) 2_556 . ?
O1 Zn1 C13 31.17(18) 2_556 2_556 ?
O1 Zn1 C13 127.5(2) . 2_556 ?
N1 Zn1 C13 125.7(2) . 2_556 ?
N1 Zn1 C13 98.7(2) 2_556 2_556 ?
O2 Zn1 C13 107.26(18) . 2_556 ?
O2 Zn1 C13 30.68(18) 2_556 2_556 ?
C13 Zn1 C13 123.2(3) . 2_556 ?
O4 Zn2 O4 152.1(3) . 2_656 ?
O4 Zn2 N2 108.0(2) . . ?
O4 Zn2 N2 93.4(2) 2_656 . ?
O4 Zn2 N2 93.4(2) . 2_656 ?
O4 Zn2 N2 108.0(2) 2_656 2_656 ?
N2 Zn2 N2 79.9(4) . 2_656 ?
O4 Zn2 O3 60.68(16) . . ?
O4 Zn2 O3 99.92(17) 2_656 . ?
N2 Zn2 O3 97.3(2) . . ?
N2 Zn2 O3 152.02(19) 2_656 . ?
O4 Zn2 O3 99.92(17) . 2_656 ?
O4 Zn2 O3 60.68(16) 2_656 2_656 ?
N2 Zn2 O3 152.02(19) . 2_656 ?
N2 Zn2 O3 97.3(2) 2_656 2_656 ?
O3 Zn2 O3 97.6(2) . 2_656 ?
O4 Zn2 C25 127.6(2) . 2_656 ?
O4 Zn2 C25 30.41(18) 2_656 2_656 ?
N2 Zn2 C25 123.2(2) . 2_656 ?
N2 Zn2 C25 104.8(2) 2_656 2_656 ?
O3 Zn2 C25 99.95(18) . 2_656 ?
O3 Zn2 C25 30.27(18) 2_656 2_656 ?
O4 Zn2 C25 30.41(18) . . ?
O4 Zn2 C25 127.6(2) 2_656 . ?
N2 Zn2 C25 104.8(2) . . ?
N2 Zn2 C25 123.2(2) 2_656 . ?
O3 Zn2 C25 30.27(18) . . ?
O3 Zn2 C25 99.94(18) 2_656 . ?
C25 Zn2 C25 116.7(3) 2_656 . ?
C13 O1 Zn1 91.0(4) . . ?
C13 O2 Zn1 86.4(4) . . ?
C25 O3 Zn2 84.6(4) . . ?
C25 O4 Zn2 93.8(4) . . ?
C11 N1 C7 118.6(6) . . ?
C11 N1 Zn1 127.9(5) . . ?
C7 N1 Zn1 113.4(4) . . ?
C19 N2 C23 117.6(7) . . ?
C19 N2 Zn2 128.9(6) . . ?
C23 N2 Zn2 113.4(5) . . ?
F1 C1 C2 114.6(9) . . ?
F1 C1 C6 125.4(9) . . ?
C2 C1 C6 120.0 . . ?
F2 C2 C1 109.8(9) . . ?
F2 C2 C3 130.2(9) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
N1 C7 C8 123.6(6) . . ?
N1 C7 C7 117.2(4) . 2_556 ?
C8 C7 C7 119.2(4) . 2_556 ?
C7 C8 C9 116.8(7) . . ?
C7 C8 C12 119.7(7) . . ?
C9 C8 C12 123.5(7) . . ?
C10 C9 C8 119.5(7) . . ?
C9 C10 C11 119.7(7) . . ?
N1 C11 C10 121.7(7) . . ?
C12 C12 C8 121.1(5) 2_556 . ?
O2 C13 O1 120.5(6) . . ?
O2 C13 C14 119.4(6) . . ?
O1 C13 C14 120.0(5) . . ?
O2 C13 Zn1 62.9(3) . . ?
O1 C13 Zn1 57.8(3) . . ?
C14 C13 Zn1 172.1(5) . . ?
C15 C14 C18 120.4(6) . 3_656 ?
C15 C14 C13 121.0(6) . . ?
C18 C14 C13 118.6(5) 3_656 . ?
C14 C15 C16 120.8(6) . . ?
C15 C16 C17 122.2(5) . . ?
C15 C16 C16 120.0(7) . 3_656 ?
C17 C16 C16 117.8(7) . 3_656 ?
C18 C17 C16 121.2(6) . . ?
C17 C18 C14 119.6(6) . 3_656 ?
N2 C19 C20 121.9(10) . . ?
C21 C20 C19 119.5(11) . . ?
C20 C21 C22 120.9(10) . . ?
C21 C22 C23 116.1(10) . . ?
C21 C22 C24 124.9(10) . . ?
C23 C22 C24 119.0(11) . . ?
N2 C23 C22 123.9(9) . . ?
N2 C23 C23 116.6(4) . 2_656 ?
C22 C23 C23 119.4(7) . 2_656 ?
C24 C24 C22 121.5(7) 2_656 . ?
O3 C25 O4 121.0(6) . . ?
O3 C25 C28 119.6(6) . . ?
O4 C25 C28 119.4(5) . . ?
O3 C25 Zn2 65.1(3) . . ?
O4 C25 Zn2 55.8(3) . . ?
C28 C25 Zn2 175.0(5) . . ?
C27 C26 C30 122.6(6) . 3_677 ?
C27 C26 C26 118.9(7) . 3_677 ?
C30 C26 C26 118.5(7) 3_677 3_677 ?
C28 C27 C26 121.4(6) . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 C25 120.1(6) . . ?
C29 C28 C25 119.9(5) . . ?
C30 C29 C28 120.3(5) . . ?
C29 C30 C26 121.0(6) . 3_677 ?

_refine_diff_density_max         2.161
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_p_DBB
_database_code_depnum_ccdc_archive 'CCDC 2266795'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 Br2 N2 O4 Zn'
_chemical_formula_weight         695.65

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.62100(10)
_cell_length_b                   9.8308(2)
_cell_length_c                   17.4204(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1070(10)
_cell_angle_gamma                90
_cell_volume                     1304.90(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5649
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.11

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0574
_exptl_crystal_size_mid          0.0425
_exptl_crystal_size_min          0.0383
_exptl_absorpt_coefficient_mu    4.044
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28081
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3247
_reflns_number_gt                2564
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0506P)²+2.2952P] 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         3247
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Br1 Br 0.12568(9) 0.65345(10) 0.57280(4) 0.1108(3) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.31148(5) 0.750000 0.03815(17) Uani 1 2 d S T P . .
O1 O 0.4646(3) 0.1716(3) 0.64148(17) 0.0544(7) Uani 1 1 d . . . . .
O2 O 0.2591(3) 0.2436(3) 0.71732(14) 0.0466(6) Uani 1 1 d . . . . .
N1 N 0.4419(4) 0.4771(3) 0.82239(16) 0.0403(6) Uani 1 1 d . . . . .
C1 C 0.0275(6) 0.5313(4) 0.7124(3) 0.0675(12) Uani 1 1 d . . . . .
H1 H 0.045617 0.449598 0.686740 0.081 Uiso 1 1 calc R U . . .
C2 C 0.0549(6) 0.6523(5) 0.6761(3) 0.0636(11) Uani 1 1 d . . . . .
C3 C 0.0271(7) 0.7736(5) 0.7125(3) 0.0739(13) Uani 1 1 d . . . . .
H3 H 0.044619 0.855304 0.686893 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3073(4) 0.1808(3) 0.65795(19) 0.0391(7) Uani 1 1 d . . . . .
C5 C 0.1684(4) 0.1181(3) 0.60729(19) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.2167(4) 0.0461(3) 0.54357(19) 0.0379(7) Uani 1 1 d . . . . .
H6 H 0.335302 0.033821 0.534126 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0907(4) -0.0098(3) 0.49192(18) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.1373(4) -0.0820(4) 0.42520(19) 0.0412(7) Uani 1 1 d . . . . .
H8 H 0.255198 -0.093444 0.414026 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0119(4) -0.1351(4) 0.3769(2) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.045037 -0.182748 0.333387 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4686(4) 0.5991(3) 0.7887(2) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.4389(5) 0.7230(4) 0.8258(3) 0.0564(10) Uani 1 1 d . . . . .
C12 C 0.3771(7) 0.7151(5) 0.9013(3) 0.0735(14) Uani 1 1 d . . . . .
H12 H 0.354707 0.794518 0.928429 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3502(6) 0.5933(6) 0.9346(3) 0.0703(13) Uani 1 1 d . . . . .
H13 H 0.309334 0.588388 0.984433 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3842(5) 0.4750(5) 0.8936(2) 0.0541(9) Uani 1 1 d . . . . .
H14 H 0.365714 0.391423 0.917080 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4703(7) 0.8467(4) 0.7863(3) 0.0791(16) Uani 1 1 d . . . . .
H15 H 0.449620 0.929041 0.810776 0.095 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
Br1 C2 1.889(5) . ?
Zn1 O2 2.025(2) 2_656 ?
Zn1 O2 2.025(2) . ?
Zn1 N1 2.112(3) . ?
Zn1 N1 2.112(3) 2_656 ?
Zn1 O1 2.349(3) . ?
Zn1 O1 2.349(3) 2_656 ?
Zn1 C4 2.508(3) 2_656 ?
Zn1 C4 2.508(3) . ?
O1 C4 1.241(4) . ?
O2 C4 1.265(4) . ?
N1 C14 1.324(5) . ?
N1 C10 1.352(4) . ?
C1 C2 1.365(6) . ?
C1 C1 1.385(10) 2_556 ?
C2 C3 1.369(7) . ?
C3 C3 1.376(10) 2_556 ?
C4 C5 1.498(4) . ?
C5 C6 1.373(5) . ?
C5 C9 1.416(5) 3_556 ?
C6 C7 1.414(4) . ?
C7 C8 1.413(4) . ?
C7 C7 1.429(6) 3_556 ?
C8 C9 1.365(5) . ?
C10 C11 1.399(5) . ?
C10 C10 1.441(7) 2_656 ?
C11 C12 1.408(7) . ?
C11 C15 1.420(6) . ?
C12 C13 1.347(8) . ?
C13 C14 1.391(6) . ?
C15 C15 1.352(11) 2_656 ?

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
O2 Zn1 O2 141.52(15) 2_656 . ?
O2 Zn1 N1 106.60(10) 2_656 . ?
O2 Zn1 N1 102.86(10) . . ?
O2 Zn1 N1 102.86(10) 2_656 2_656 ?
O2 Zn1 N1 106.59(10) . 2_656 ?
N1 Zn1 N1 79.09(16) . 2_656 ?
O2 Zn1 O1 97.06(10) 2_656 . ?
O2 Zn1 O1 59.43(9) . . ?
N1 Zn1 O1 155.48(10) . . ?
N1 Zn1 O1 89.59(11) 2_656 . ?
O2 Zn1 O1 59.43(9) 2_656 2_656 ?
O2 Zn1 O1 97.06(10) . 2_656 ?
N1 Zn1 O1 89.59(11) . 2_656 ?
N1 Zn1 O1 155.48(10) 2_656 2_656 ?
O1 Zn1 O1 108.36(15) . 2_656 ?
O2 Zn1 C4 30.08(11) 2_656 2_656 ?
O2 Zn1 C4 121.84(11) . 2_656 ?
N1 Zn1 C4 98.06(10) . 2_656 ?
N1 Zn1 C4 130.55(11) 2_656 2_656 ?
O1 Zn1 C4 105.75(10) . 2_656 ?
O1 Zn1 C4 29.39(10) 2_656 2_656 ?
O2 Zn1 C4 121.84(11) 2_656 . ?
O2 Zn1 C4 30.08(11) . . ?
N1 Zn1 C4 130.55(11) . . ?
N1 Zn1 C4 98.06(10) 2_656 . ?
O1 Zn1 C4 29.39(10) . . ?
O1 Zn1 C4 105.75(10) 2_656 . ?
C4 Zn1 C4 118.35(15) 2_656 . ?
C4 O1 Zn1 82.4(2) . . ?
C4 O2 Zn1 96.6(2) . . ?
C14 N1 C10 118.4(3) . . ?
C14 N1 Zn1 128.6(3) . . ?
C10 N1 Zn1 112.9(2) . . ?
C2 C1 C1 119.3(3) . 2_556 ?
C1 C2 C3 121.2(5) . . ?
C1 C2 Br1 119.7(4) . . ?
C3 C2 Br1 119.1(4) . . ?
C2 C3 C3 119.4(3) . 2_556 ?
O1 C4 O2 121.4(3) . . ?
O1 C4 C5 120.6(3) . . ?
O2 C4 C5 118.0(3) . . ?
O1 C4 Zn1 68.19(18) . . ?
O2 C4 Zn1 53.33(16) . . ?
C5 C4 Zn1 170.5(2) . . ?
C6 C5 C9 119.6(3) . 3_556 ?
C6 C5 C4 119.4(3) . . ?
C9 C5 C4 120.9(3) 3_556 . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 C7 119.3(4) . 3_556 ?
C6 C7 C7 118.0(3) . 3_556 ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C5 120.3(3) . 3_556 ?
N1 C10 C11 123.0(3) . . ?
N1 C10 C10 117.51(19) . 2_656 ?
C11 C10 C10 119.5(2) . 2_656 ?
C10 C11 C12 116.3(4) . . ?
C10 C11 C15 119.5(4) . . ?
C12 C11 C15 124.2(4) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C13 C14 119.4(4) . . ?
N1 C14 C13 122.4(4) . . ?
C15 C15 C11 121.1(3) 2_656 . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_p_DCB
_database_code_depnum_ccdc_archive 'CCDC 2266791'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 Cl2 N2 O4 Zn'
_chemical_formula_weight         606.73

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'
Cl Cl 0.1484 0.1585 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.63480(10)
_cell_length_b                   9.8825(2)
_cell_length_c                   17.0598(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0830(10)
_cell_angle_gamma                90
_cell_volume                     1287.18(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9360
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.61

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.0981
_exptl_absorpt_coefficient_mu    1.203
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28031
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3219
_reflns_number_gt                2787
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0562P)²+0.4216P] 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         3219
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 1.000000 0.31168(3) 0.750000 0.03787(12) Uani 1 2 d S T P . .
Cl1 Cl 0.63297(16) 0.65900(16) 0.57889(6) 0.1236(4) Uani 1 1 d . . . . .
O1 O 0.75818(18) 0.24737(16) 0.71795(8) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.96432(19) 0.16983(16) 0.64099(10) 0.0535(4) Uani 1 1 d . . . . .
N1 N 0.9384(2) 0.47607(17) 0.82387(9) 0.0417(4) Uani 1 1 d . . . . .
C1 C 0.8065(2) 0.18146(18) 0.65824(11) 0.0378(4) Uani 1 1 d . . . . .
C2 C 0.3631(2) 0.0882(2) 0.57511(11) 0.0401(4) Uani 1 1 d . . . . .
H2 H 0.245423 0.102896 0.586268 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4889(2) 0.1405(2) 0.62370(11) 0.0397(4) Uani 1 1 d . . . . .
H3 H 0.456246 0.190380 0.667532 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6686(2) 0.11884(18) 0.60737(11) 0.0355(4) Uani 1 1 d . . . . .
C5 C 0.7165(2) 0.04337(19) 0.54362(11) 0.0366(4) Uani 1 1 d . . . . .
H5 H 0.834744 0.028037 0.534061 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5901(2) -0.01190(19) 0.49187(10) 0.0349(4) Uani 1 1 d . . . . .
C7 C 0.8759(3) 0.4737(3) 0.89625(13) 0.0585(6) Uani 1 1 d . . . . .
H7 H 0.855534 0.390432 0.919963 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8395(4) 0.5913(4) 0.93814(17) 0.0765(8) Uani 1 1 d . . . . .
H8 H 0.795631 0.586374 0.988891 0.092 Uiso 1 1 calc R U . . .
C9 C 0.8690(4) 0.7135(4) 0.9039(2) 0.0816(9) Uani 1 1 d . . . . .
H9 H 0.845577 0.792675 0.931415 0.098 Uiso 1 1 calc R U . . .
C10 C 0.9344(3) 0.7208(3) 0.82737(18) 0.0634(7) Uani 1 1 d . . . . .
C11 C 0.9667(2) 0.5973(2) 0.78957(12) 0.0440(4) Uani 1 1 d . . . . .
C12 C 0.9693(4) 0.8445(3) 0.7871(2) 0.0883(11) Uani 1 1 d . . . . .
H12 H 0.949439 0.926458 0.812442 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5295(4) 0.7783(3) 0.7122(2) 0.0803(9) Uani 1 1 d . . . . .
H13 H 0.549144 0.859544 0.686170 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5594(4) 0.6577(3) 0.67509(17) 0.0687(7) Uani 1 1 d . . . . .
C15 C 0.5302(4) 0.5375(3) 0.71184(17) 0.0685(7) Uani 1 1 d . . . . .
H15 H 0.550568 0.456305 0.685855 0.082 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 O1 2.0270(14) . ?
Zn1 O1 2.0270(14) 2_756 ?
Zn1 N1 2.1096(16) . ?
Zn1 N1 2.1097(17) 2_756 ?
Zn1 O2 2.3445(15) . ?
Zn1 O2 2.3446(15) 2_756 ?
Zn1 C1 2.5066(18) 2_756 ?
Zn1 C1 2.5066(18) . ?
Cl1 C14 1.735(3) . ?
O1 C1 1.265(2) . ?
O2 C1 1.246(2) . ?
N1 C7 1.325(3) . ?
N1 C11 1.351(3) . ?
C1 C4 1.497(2) . ?
C2 C3 1.369(3) . ?
C2 C6 1.415(2) 3_656 ?
C3 C4 1.417(3) . ?
C4 C5 1.369(3) . ?
C5 C6 1.417(2) . ?
C6 C6 1.423(3) 3_656 ?
C7 C8 1.392(4) . ?
C8 C9 1.361(5) . ?
C9 C10 1.400(4) . ?
C10 C11 1.403(3) . ?
C10 C12 1.427(4) . ?
C11 C11 1.443(4) 2_756 ?
C12 C12 1.352(7) 2_756 ?
C13 C13 1.367(7) 2_656 ?
C13 C14 1.368(4) . ?
C14 C15 1.362(4) . ?
C15 C15 1.382(6) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 143.45(9) . 2_756 ?
O1 Zn1 N1 101.46(6) . . ?
O1 Zn1 N1 106.51(6) 2_756 . ?
O1 Zn1 N1 106.51(6) . 2_756 ?
O1 Zn1 N1 101.47(6) 2_756 2_756 ?
N1 Zn1 N1 79.28(9) . 2_756 ?
O1 Zn1 O2 59.59(5) . . ?
O1 Zn1 O2 97.54(6) 2_756 . ?
N1 Zn1 O2 155.31(6) . . ?
N1 Zn1 O2 90.71(6) 2_756 . ?
O1 Zn1 O2 97.54(6) . 2_756 ?
O1 Zn1 O2 59.59(5) 2_756 2_756 ?
N1 Zn1 O2 90.71(6) . 2_756 ?
N1 Zn1 O2 155.31(6) 2_756 2_756 ?
O2 Zn1 O2 106.56(9) . 2_756 ?
O1 Zn1 C1 122.91(6) . 2_756 ?
O1 Zn1 C1 30.09(6) 2_756 2_756 ?
N1 Zn1 C1 98.86(6) . 2_756 ?
N1 Zn1 C1 129.55(6) 2_756 2_756 ?
O2 Zn1 C1 104.84(6) . 2_756 ?
O2 Zn1 C1 29.53(6) 2_756 2_756 ?
O1 Zn1 C1 30.09(6) . . ?
O1 Zn1 C1 122.91(6) 2_756 . ?
N1 Zn1 C1 129.55(6) . . ?
N1 Zn1 C1 98.86(6) 2_756 . ?
O2 Zn1 C1 29.53(6) . . ?
O2 Zn1 C1 104.84(6) 2_756 . ?
C1 Zn1 C1 118.21(8) 2_756 . ?
C1 O1 Zn1 96.44(12) . . ?
C1 O2 Zn1 82.46(12) . . ?
C7 N1 C11 118.5(2) . . ?
C7 N1 Zn1 128.62(17) . . ?
C11 N1 Zn1 112.84(13) . . ?
O2 C1 O1 121.40(17) . . ?
O2 C1 C4 120.28(17) . . ?
O1 C1 C4 118.31(17) . . ?
O2 C1 Zn1 68.01(10) . . ?
O1 C1 Zn1 53.47(9) . . ?
C4 C1 Zn1 170.94(14) . . ?
C3 C2 C6 120.81(16) . 3_656 ?
C2 C3 C4 120.18(17) . . ?
C5 C4 C3 119.88(16) . . ?
C5 C4 C1 119.83(16) . . ?
C3 C4 C1 120.26(16) . . ?
C4 C5 C6 121.51(16) . . ?
C2 C6 C5 122.40(15) 3_656 . ?
C2 C6 C6 119.4(2) 3_656 3_656 ?
C5 C6 C6 118.2(2) . 3_656 ?
N1 C7 C8 122.4(3) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C12 124.0(3) . . ?
C11 C10 C12 119.4(3) . . ?
N1 C11 C10 123.0(2) . . ?
N1 C11 C11 117.52(11) . 2_756 ?
C10 C11 C11 119.50(16) . 2_756 ?
C12 C12 C10 121.07(18) 2_756 . ?
C13 C13 C14 119.47(19) 2_656 . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 Cl1 119.7(2) . . ?
C13 C14 Cl1 119.1(2) . . ?
C14 C15 C15 119.27(18) . 2_656 ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_BB
_database_code_depnum_ccdc_archive 'CCDC 2266796'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H19 Br N2 O4 Zn'
_chemical_formula_weight         616.75

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'
Br Br -0.2901 2.4595 '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                   7.7941(7)
_cell_length_b                   19.4730(18)
_cell_length_c                   16.6246(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.402(3)
_cell_angle_gamma                90
_cell_volume                     2522.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10478
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.40

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0614
_exptl_crystal_size_mid          0.0546
_exptl_crystal_size_min          0.0327
_exptl_absorpt_coefficient_mu    2.598
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53254
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6219
_reflns_number_gt                4068
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1265P)²+3.8566P] 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         6219
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 -0.03839(8) 0.40524(3) 0.75220(3) 0.0366(2) Uani 1 1 d . . . . .
Br1 Br 0.60860(16) -0.04005(8) 0.41057(7) 0.1151(5) Uani 1 1 d . . . . .
O3 O 0.7304(5) 0.1277(2) 0.2850(2) 0.0494(10) Uani 1 1 d . . . . .
O1 O -0.0049(5) 0.3216(2) 0.6429(3) 0.0535(10) Uani 1 1 d . . . . .
O2 O 0.1907(5) 0.3690(2) 0.7216(2) 0.0480(9) Uani 1 1 d . . . . .
N2 N 0.0290(6) 0.4968(2) 0.8131(3) 0.0430(10) Uani 1 1 d . . . . .
O4 O 0.9273(5) 0.1560(3) 0.3759(3) 0.0582(12) Uani 1 1 d . . . . .
N1 N -0.1020(6) 0.4785(2) 0.6629(3) 0.0448(11) Uani 1 1 d . . . . .
C21 C 0.5502(6) 0.2480(3) 0.5200(3) 0.0339(10) Uani 1 1 d . . . . .
C16 C 0.3750(6) 0.2312(3) 0.5007(3) 0.0324(10) Uani 1 1 d . . . . .
C18 C 0.4622(7) 0.1668(3) 0.3842(3) 0.0387(11) Uani 1 1 d . . . . .
H18 H 0.433905 0.141228 0.338567 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0057(7) 0.5529(3) 0.7660(4) 0.0437(12) Uani 1 1 d . . . . .
C17 C 0.3352(6) 0.1908(3) 0.4327(3) 0.0366(11) Uani 1 1 d . . . . .
H17 H 0.221245 0.180115 0.420367 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6763(6) 0.2214(3) 0.4687(3) 0.0361(11) Uani 1 1 d . . . . .
H20 H 0.790813 0.231880 0.479773 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6380(6) 0.1813(3) 0.4040(3) 0.0359(11) Uani 1 1 d . . . . .
C14 C 0.2878(6) 0.3001(3) 0.6152(3) 0.0355(10) Uani 1 1 d . . . . .
C22 C 0.5881(6) 0.2890(3) 0.5884(3) 0.0376(11) Uani 1 1 d . . . . .
H22 H 0.701865 0.298469 0.602396 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2470(6) 0.2584(3) 0.5510(3) 0.0345(10) Uani 1 1 d . . . . .
H15 H 0.132475 0.247669 0.540085 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4612(7) 0.3147(3) 0.6339(3) 0.0410(12) Uani 1 1 d . . . . .
H23 H 0.488931 0.342365 0.677906 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0650(7) 0.5423(3) 0.6860(4) 0.0440(12) Uani 1 1 d . . . . .
C13 C 0.1476(7) 0.3312(3) 0.6625(3) 0.0391(11) Uani 1 1 d . . . . .
C25 C 0.7750(6) 0.1540(3) 0.3529(3) 0.0372(11) Uani 1 1 d . . . . .
C7 C 0.0466(9) 0.6192(4) 0.7917(5) 0.0613(17) Uani 1 1 d . . . . .
C11 C 0.1313(11) 0.5700(5) 0.9186(5) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.171757 0.574964 0.971351 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5385(9) -0.0661(4) 0.3055(5) 0.0645(18) Uani 1 1 d . . . . .
C4 C -0.0894(11) 0.6002(4) 0.6341(5) 0.0678(19) Uani 1 1 d . . . . .
C12 C 0.0928(9) 0.5041(4) 0.8871(4) 0.0587(16) Uani 1 1 d . . . . .
H12 H 0.112567 0.465497 0.918883 0.070 Uiso 1 1 calc R U . . .
C8 C 0.0178(11) 0.6756(4) 0.7379(6) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.043240 0.719831 0.755522 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4753(11) -0.0173(4) 0.2532(5) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.470677 0.028497 0.268755 0.089 Uiso 1 1 calc R U . . .
C1 C -0.1697(11) 0.4680(4) 0.5903(4) 0.069(2) Uani 1 1 d . . . . .
H1 H -0.198069 0.423491 0.574626 0.083 Uiso 1 1 calc R U . . .
C31 C 0.5433(12) -0.1349(5) 0.2836(7) 0.090(3) Uani 1 1 d . . . . .
H31 H 0.582726 -0.168250 0.319474 0.108 Uiso 1 1 calc R U . . .
C9 C -0.0442(12) 0.6666(4) 0.6633(6) 0.082(2) Uani 1 1 d . . . . .
H9 H -0.058150 0.704482 0.629601 0.098 Uiso 1 1 calc R U . . .
C10 C 0.1084(10) 0.6262(5) 0.8706(6) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.134354 0.669623 0.890672 0.092 Uiso 1 1 calc R U . . .
C2 C -0.2000(16) 0.5222(6) 0.5363(5) 0.104(3) Uani 1 1 d . . . . .
H2 H -0.247118 0.513702 0.485350 0.125 Uiso 1 1 calc R U . . .
C29 C 0.4249(17) -0.1016(8) 0.1543(8) 0.121(4) Uani 1 1 d . . . . .
H29 H 0.386812 -0.113133 0.102634 0.145 Uiso 1 1 calc R U . . .
C28 C 0.4205(14) -0.0360(7) 0.1798(7) 0.102(3) Uani 1 1 d . . . . .
H28 H 0.377603 -0.002501 0.144836 0.122 Uiso 1 1 calc R U . . .
C3 C -0.1605(16) 0.5859(5) 0.5587(6) 0.106(4) Uani 1 1 d . . . . .
H3 H -0.181155 0.621862 0.522930 0.128 Uiso 1 1 calc R U . . .
C30 C 0.4876(17) -0.1520(7) 0.2069(10) 0.125(5) Uani 1 1 d . . . . .
H30 H 0.491911 -0.197524 0.190012 0.150 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 O2 1.997(4) . ?
Zn1 O3 2.001(4) 4_466 ?
Zn1 N1 2.110(5) . ?
Zn1 N2 2.110(5) . ?
Zn1 O4 2.398(4) 4_466 ?
Zn1 O1 2.459(4) . ?
Zn1 C25 2.523(5) 4_466 ?
Zn1 C13 2.551(5) . ?
Br1 C26 1.887(8) . ?
O3 C25 1.279(7) . ?
O1 C13 1.239(7) . ?
O2 C13 1.267(7) . ?
N2 C12 1.323(8) . ?
N2 C6 1.354(8) . ?
O4 C25 1.239(6) . ?
N1 C1 1.322(8) . ?
N1 C5 1.329(7) . ?
C21 C22 1.414(7) . ?
C21 C20 1.416(7) . ?
C21 C16 1.434(7) . ?
C16 C17 1.405(7) . ?
C16 C15 1.419(7) . ?
C18 C17 1.374(7) . ?
C18 C24 1.429(7) . ?
C6 C7 1.393(9) . ?
C6 C5 1.443(8) . ?
C20 C24 1.355(7) . ?
C24 C25 1.480(7) . ?
C14 C15 1.373(7) . ?
C14 C23 1.408(7) . ?
C14 C13 1.491(7) . ?
C22 C23 1.355(7) . ?
C5 C4 1.429(9) . ?
C7 C10 1.392(11) . ?
C7 C8 1.432(12) . ?
C11 C10 1.363(13) . ?
C11 C12 1.415(11) . ?
C26 C27 1.372(12) . ?
C26 C31 1.388(12) . ?
C4 C3 1.386(13) . ?
C4 C9 1.423(12) . ?
C8 C9 1.332(12) . ?
C27 C28 1.334(13) . ?
C1 C2 1.402(11) . ?
C31 C30 1.378(18) . ?
C2 C3 1.330(14) . ?
C29 C28 1.346(17) . ?
C29 C30 1.394(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
O2 Zn1 O3 140.6(2) . 4_466 ?
O2 Zn1 N1 104.81(18) . . ?
O3 Zn1 N1 102.19(19) 4_466 . ?
O2 Zn1 N2 101.94(18) . . ?
O3 Zn1 N2 110.80(18) 4_466 . ?
N1 Zn1 N2 79.50(19) . . ?
O2 Zn1 O4 99.34(16) . 4_466 ?
O3 Zn1 O4 59.11(15) 4_466 4_466 ?
N1 Zn1 O4 155.60(17) . 4_466 ?
N2 Zn1 O4 92.29(18) . 4_466 ?
O2 Zn1 O1 57.75(15) . . ?
O3 Zn1 O1 95.82(16) 4_466 . ?
N1 Zn1 O1 87.47(17) . . ?
N2 Zn1 O1 152.22(16) . . ?
O4 Zn1 O1 108.68(17) 4_466 . ?
O2 Zn1 C25 122.78(18) . 4_466 ?
O3 Zn1 C25 30.12(16) 4_466 4_466 ?
N1 Zn1 C25 130.29(18) . 4_466 ?
N2 Zn1 C25 102.02(17) . 4_466 ?
O4 Zn1 C25 29.02(15) 4_466 4_466 ?
O1 Zn1 C25 105.10(16) . 4_466 ?
O2 Zn1 C13 29.23(17) . . ?
O3 Zn1 C13 120.42(18) 4_466 . ?
N1 Zn1 C13 95.65(17) . . ?
N2 Zn1 C13 128.29(18) . . ?
O4 Zn1 C13 107.27(16) 4_466 . ?
O1 Zn1 C13 28.57(15) . . ?
C25 Zn1 C13 118.31(17) 4_466 . ?
C25 O3 Zn1 98.1(3) . 4_665 ?
C13 O1 Zn1 79.9(3) . . ?
C13 O2 Zn1 100.4(3) . . ?
C12 N2 C6 119.5(6) . . ?
C12 N2 Zn1 128.4(5) . . ?
C6 N2 Zn1 112.1(4) . . ?
C25 O4 Zn1 81.1(3) . 4_665 ?
C1 N1 C5 119.2(6) . . ?
C1 N1 Zn1 128.3(5) . . ?
C5 N1 Zn1 112.6(4) . . ?
C22 C21 C20 123.9(4) . . ?
C22 C21 C16 119.2(4) . . ?
C20 C21 C16 116.9(5) . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 C21 119.9(4) . . ?
C15 C16 C21 117.5(4) . . ?
C17 C18 C24 119.9(5) . . ?
N2 C6 C7 123.0(6) . . ?
N2 C6 C5 117.4(5) . . ?
C7 C6 C5 119.6(6) . . ?
C18 C17 C16 120.9(5) . . ?
C24 C20 C21 123.1(4) . . ?
C20 C24 C18 119.2(4) . . ?
C20 C24 C25 121.0(5) . . ?
C18 C24 C25 119.9(5) . . ?
C15 C14 C23 119.6(5) . . ?
C15 C14 C13 119.5(5) . . ?
C23 C14 C13 120.9(5) . . ?
C23 C22 C21 121.1(5) . . ?
C14 C15 C16 121.7(4) . . ?
C22 C23 C14 120.8(5) . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 C6 118.4(5) . . ?
C4 C5 C6 119.1(6) . . ?
O1 C13 O2 121.8(5) . . ?
O1 C13 C14 120.7(5) . . ?
O2 C13 C14 117.5(5) . . ?
O1 C13 Zn1 71.6(3) . . ?
O2 C13 Zn1 50.3(2) . . ?
C14 C13 Zn1 166.5(4) . . ?
O4 C25 O3 121.6(5) . . ?
O4 C25 C24 120.7(5) . . ?
O3 C25 C24 117.8(4) . . ?
O4 C25 Zn1 69.9(3) . 4_665 ?
O3 C25 Zn1 51.7(2) . 4_665 ?
C24 C25 Zn1 168.8(4) . 4_665 ?
C10 C7 C6 116.8(7) . . ?
C10 C7 C8 124.0(7) . . ?
C6 C7 C8 119.2(7) . . ?
C10 C11 C12 119.2(7) . . ?
C27 C26 C31 120.8(9) . . ?
C27 C26 Br1 119.5(7) . . ?
C31 C26 Br1 119.6(7) . . ?
C3 C4 C9 125.5(7) . . ?
C3 C4 C5 115.6(7) . . ?
C9 C4 C5 118.9(8) . . ?
N2 C12 C11 120.9(7) . . ?
C9 C8 C7 122.0(7) . . ?
C28 C27 C26 119.6(9) . . ?
N1 C1 C2 121.7(8) . . ?
C30 C31 C26 117.9(10) . . ?
C8 C9 C4 121.2(7) . . ?
C11 C10 C7 120.7(7) . . ?
C3 C2 C1 119.3(8) . . ?
C28 C29 C30 118.9(12) . . ?
C27 C28 C29 122.4(12) . . ?
C2 C3 C4 121.7(7) . . ?
C31 C30 C29 120.4(11) . . ?

_refine_diff_density_max         1.683
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_m_DCB
_database_code_depnum_ccdc_archive 'CCDC 2266797'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 Cl2 N2 O4 Zn'
_chemical_formula_weight         606.73

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'
Cl Cl 0.1484 0.1585 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.5498(3)
_cell_length_b                   9.7529(3)
_cell_length_c                   17.1831(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2960(10)
_cell_angle_gamma                90
_cell_volume                     1264.91(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4445
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.095

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.0859
_exptl_crystal_size_min          0.0617
_exptl_absorpt_coefficient_mu    1.224
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31726
_diffrn_reflns_av_unetI/netI     0.1465
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         32.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4397
_reflns_number_gt                2097
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0336P)²+0.2519P] 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         4397
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 1.000000 0.32656(4) 0.750000 0.03480(14) Uani 1 2 d S T P . .
Cl1 Cl 0.39497(13) 0.54700(12) 0.89824(5) 0.0865(3) Uani 1 1 d . . . . .
O1 O 0.7512(2) 0.25849(19) 0.71854(10) 0.0455(5) Uani 1 1 d . . . . .
O2 O 0.9613(2) 0.18943(18) 0.64203(11) 0.0480(5) Uani 1 1 d . . . . .
N1 N 0.9395(3) 0.4931(2) 0.82294(11) 0.0339(5) Uani 1 1 d . . . . .
C11 C 0.9685(3) 0.6167(2) 0.78927(13) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.4084(3) 0.0150(2) 0.50516(13) 0.0312(5) Uani 1 1 d . . . . .
C5 C 0.7156(3) 0.0458(2) 0.54773(14) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.835603 0.027814 0.542156 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6637(3) 0.1300(2) 0.60669(13) 0.0328(6) Uani 1 1 d . . . . .
C6 C 0.8011(3) 0.1960(2) 0.65856(14) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.3580(3) 0.1007(3) 0.56690(14) 0.0392(6) Uani 1 1 d . . . . .
H2 H 0.238679 0.119845 0.573830 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4820(3) 0.1559(3) 0.61658(14) 0.0389(6) Uani 1 1 d . . . . .
H3 H 0.446331 0.211253 0.657421 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9403(3) 0.7411(3) 0.82739(17) 0.0451(7) Uani 1 1 d . . . . .
C14 C 0.4536(4) 0.6347(3) 0.81425(16) 0.0491(7) Uani 1 1 d . . . . .
C13 C 0.500000 0.5616(4) 0.750000 0.0486(10) Uani 1 2 d S T P . .
H13 H 0.500001 0.466212 0.750000 0.058 Uiso 1 2 calc R U P . .
C7 C 0.8815(4) 0.4915(3) 0.89522(15) 0.0479(7) Uani 1 1 d . . . . .
H7 H 0.858894 0.407514 0.918575 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8823(4) 0.7342(4) 0.90385(19) 0.0626(9) Uani 1 1 d . . . . .
H9 H 0.863578 0.814435 0.931767 0.075 Uiso 1 1 calc R U . . .
C12 C 0.9719(4) 0.8666(3) 0.78670(18) 0.0609(9) Uani 1 1 d . . . . .
H12 H 0.953084 0.949672 0.811728 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4526(4) 0.7756(3) 0.81537(18) 0.0612(9) Uani 1 1 d . . . . .
H15 H 0.420173 0.822787 0.859892 0.073 Uiso 1 1 calc R U . . .
C8 C 0.8533(4) 0.6110(4) 0.93734(17) 0.0618(9) Uani 1 1 d . . . . .
H8 H 0.814636 0.606156 0.988280 0.074 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.8456(5) 0.750000 0.0681(13) Uani 1 2 d S T P . .
H16 H 0.500002 0.940914 0.750000 0.082 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0532(17) . ?
Zn1 O1 2.0532(17) 2_756 ?
Zn1 N1 2.108(2) 2_756 ?
Zn1 N1 2.108(2) . ?
Zn1 O2 2.3003(18) . ?
Zn1 O2 2.3003(18) 2_756 ?
Zn1 C6 2.497(2) . ?
Zn1 C6 2.497(2) 2_756 ?
Cl1 C14 1.743(3) . ?
O1 C6 1.262(3) . ?
O2 C6 1.250(3) . ?
N1 C7 1.326(3) . ?
N1 C11 1.357(3) . ?
C11 C10 1.397(3) . ?
C11 C11 1.441(5) 2_756 ?
C1 C2 1.410(3) . ?
C1 C5 1.419(3) 3_656 ?
C1 C1 1.428(5) 3_656 ?
C5 C4 1.368(3) . ?
C4 C3 1.409(3) . ?
C4 C6 1.498(3) . ?
C2 C3 1.364(3) . ?
C10 C9 1.396(4) . ?
C10 C12 1.432(4) . ?
C14 C13 1.367(3) . ?
C14 C15 1.375(4) . ?
C7 C8 1.390(4) . ?
C9 C8 1.353(4) . ?
C12 C12 1.340(6) 2_756 ?
C15 C16 1.369(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 142.27(11) . 2_756 ?
O1 Zn1 N1 107.57(7) . 2_756 ?
O1 Zn1 N1 101.33(8) 2_756 2_756 ?
O1 Zn1 N1 101.33(7) . . ?
O1 Zn1 N1 107.57(7) 2_756 . ?
N1 Zn1 N1 79.19(11) 2_756 . ?
O1 Zn1 O2 60.06(7) . . ?
O1 Zn1 O2 97.07(7) 2_756 . ?
N1 Zn1 O2 89.64(7) 2_756 . ?
N1 Zn1 O2 154.45(7) . . ?
O1 Zn1 O2 97.07(7) . 2_756 ?
O1 Zn1 O2 60.06(7) 2_756 2_756 ?
N1 Zn1 O2 154.45(7) 2_756 2_756 ?
N1 Zn1 O2 89.64(7) . 2_756 ?
O2 Zn1 O2 108.90(10) . 2_756 ?
O1 Zn1 C6 30.24(7) . . ?
O1 Zn1 C6 122.29(8) 2_756 . ?
N1 Zn1 C6 98.86(7) 2_756 . ?
N1 Zn1 C6 129.16(8) . . ?
O2 Zn1 C6 29.85(7) . . ?
O2 Zn1 C6 105.94(7) 2_756 . ?
O1 Zn1 C6 122.29(8) . 2_756 ?
O1 Zn1 C6 30.24(7) 2_756 2_756 ?
N1 Zn1 C6 129.16(8) 2_756 2_756 ?
N1 Zn1 C6 98.86(7) . 2_756 ?
O2 Zn1 C6 105.94(7) . 2_756 ?
O2 Zn1 C6 29.85(7) 2_756 2_756 ?
C6 Zn1 C6 118.71(11) . 2_756 ?
C6 O1 Zn1 94.74(15) . . ?
C6 O2 Zn1 83.84(15) . . ?
C7 N1 C11 118.0(2) . . ?
C7 N1 Zn1 128.93(19) . . ?
C11 N1 Zn1 113.07(15) . . ?
N1 C11 C10 122.9(2) . . ?
N1 C11 C11 117.33(13) . 2_756 ?
C10 C11 C11 119.76(16) . 2_756 ?
C2 C1 C5 122.9(2) . 3_656 ?
C2 C1 C1 119.6(3) . 3_656 ?
C5 C1 C1 117.5(3) 3_656 3_656 ?
C4 C5 C1 121.9(2) . 3_656 ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C6 119.5(2) . . ?
C3 C4 C6 121.0(2) . . ?
O2 C6 O1 121.2(2) . . ?
O2 C6 C4 120.2(2) . . ?
O1 C6 C4 118.5(2) . . ?
O2 C6 Zn1 66.31(13) . . ?
O1 C6 Zn1 55.02(12) . . ?
C4 C6 Zn1 172.74(19) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 120.7(2) . . ?
C9 C10 C11 117.0(3) . . ?
C9 C10 C12 124.0(3) . . ?
C11 C10 C12 118.9(3) . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 Cl1 119.2(2) . . ?
C15 C14 Cl1 118.5(2) . . ?
C14 C13 C14 117.1(4) 2_656 . ?
N1 C7 C8 122.4(3) . . ?
C8 C9 C10 120.0(3) . . ?
C12 C12 C10 121.29(16) 2_756 . ?
C16 C15 C14 119.0(3) . . ?
C9 C8 C7 119.7(3) . . ?
C15 C16 C15 120.2(4) 2_656 . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_CB
_database_code_depnum_ccdc_archive 'CCDC 2266794'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H19 Cl N2 O4 Zn'
_chemical_formula_weight         572.29

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'
Cl Cl 0.1484 0.1585 '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                   7.7774(2)
_cell_length_b                   19.6561(5)
_cell_length_c                   16.5227(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.5530(10)
_cell_angle_gamma                90
_cell_volume                     2524.95(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7564
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.98

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.0872
_exptl_absorpt_coefficient_mu    1.119
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97949
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6253
_reflns_number_gt                5548
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0860P)²+2.3386P] 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         6253
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 1.02696(4) 0.40554(2) 0.24856(2) 0.03849(13) Uani 1 1 d . . . . .
Cl1 Cl 0.3824(3) -0.04415(18) 0.59345(14) 0.1926(13) Uani 1 1 d . . . . .
O1 O 0.2585(3) 0.12686(12) 0.71625(12) 0.0485(5) Uani 1 1 d . . . . .
O2 O 0.0611(3) 0.15993(13) 0.62813(16) 0.0607(6) Uani 1 1 d . . . . .
O3 O 0.9928(3) 0.32657(13) 0.35925(15) 0.0576(6) Uani 1 1 d . . . . .
O4 O 0.7951(3) 0.37161(12) 0.27934(12) 0.0509(5) Uani 1 1 d . . . . .
N1 N 1.0929(4) 0.48138(13) 0.33375(15) 0.0500(6) Uani 1 1 d . . . . .
N2 N 0.9614(3) 0.49335(13) 0.18248(15) 0.0493(6) Uani 1 1 d . . . . .
C1 C 0.4518(5) -0.0665(2) 0.6866(2) 0.0917(14) Uani 1 1 d G . . . .
C2 C 0.4523(6) -0.13480(18) 0.7083(4) 0.116(2) Uani 1 1 d G . . . .
H2 H 0.411809 -0.167431 0.671807 0.139 Uiso 1 1 calc R U . . .
C3 C 0.5135(6) -0.1543(2) 0.7847(4) 0.176(5) Uani 1 1 d G . . . .
H3 H 0.513825 -0.200055 0.799224 0.211 Uiso 1 1 calc R U . . .
C4 C 0.5740(6) -0.1056(3) 0.8393(3) 0.310(12) Uani 1 1 d G . . . .
H4 H 0.614925 -0.118653 0.890373 0.372 Uiso 1 1 calc R U . . .
C5 C 0.5735(6) -0.0373(3) 0.8176(2) 0.133(3) Uani 1 1 d G . . . .
H5 H 0.614009 -0.004627 0.854107 0.160 Uiso 1 1 calc R U . . .
C6 C 0.5124(5) -0.01771(15) 0.7412(3) 0.0896(15) Uani 1 1 d G . . . .
H6 H 0.511993 0.027999 0.726690 0.107 Uiso 1 1 calc R U . . .
C7 C 0.2143(4) 0.15610(13) 0.65045(17) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.3529(3) 0.18500(13) 0.59960(15) 0.0358(5) Uani 1 1 d . . . . .
C9 C 0.5272(4) 0.16980(14) 0.61800(16) 0.0416(6) Uani 1 1 d . . . . .
H9 H 0.555685 0.142994 0.662770 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6542(3) 0.19425(14) 0.57045(16) 0.0414(6) Uani 1 1 d . . . . .
H10 H 0.768406 0.183784 0.583004 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6136(3) 0.23531(12) 0.50232(15) 0.0339(5) Uani 1 1 d . . . . .
C12 C 0.7416(3) 0.26207(13) 0.45181(15) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.856267 0.251006 0.462304 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7001(3) 0.30385(13) 0.38791(15) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.5249(3) 0.31928(15) 0.36953(16) 0.0418(6) Uani 1 1 d . . . . .
H14 H 0.496276 0.346912 0.325514 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3984(3) 0.29348(15) 0.41657(17) 0.0430(6) Uani 1 1 d . . . . .
H15 H 0.284005 0.303447 0.403776 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4387(3) 0.25191(13) 0.48435(15) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.3110(3) 0.22543(13) 0.53487(15) 0.0372(5) Uani 1 1 d . . . . .
H17 H 0.196045 0.235762 0.523769 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8395(3) 0.33521(14) 0.33947(16) 0.0396(5) Uani 1 1 d . . . . .
C19 C 1.1609(6) 0.4736(2) 0.4074(2) 0.0765(11) Uani 1 1 d . . . . .
H19 H 1.186123 0.429964 0.426026 0.092 Uiso 1 1 calc R U . . .
C20 C 1.1957(10) 0.5286(3) 0.4577(3) 0.117(2) Uani 1 1 d . . . . .
H20 H 1.246834 0.521720 0.508567 0.140 Uiso 1 1 calc R U . . .
C21 C 1.1561(10) 0.5913(3) 0.4331(4) 0.119(2) Uani 1 1 d . . . . .
H21 H 1.175752 0.627883 0.467918 0.143 Uiso 1 1 calc R U . . .
C22 C 1.0848(7) 0.6030(2) 0.3553(4) 0.0843(14) Uani 1 1 d . . . . .
C23 C 1.0430(9) 0.6672(2) 0.3243(5) 0.112(2) Uani 1 1 d . . . . .
H23 H 1.059203 0.705558 0.356629 0.134 Uiso 1 1 calc R U . . .
C24 C 0.9803(7) 0.6742(2) 0.2489(4) 0.106(2) Uani 1 1 d . . . . .
H24 H 0.956321 0.717645 0.229573 0.127 Uiso 1 1 calc R U . . .
C25 C 0.9476(6) 0.6157(2) 0.1951(3) 0.0797(13) Uani 1 1 d . . . . .
C26 C 0.8816(7) 0.6187(3) 0.1166(4) 0.106(2) Uani 1 1 d . . . . .
H26 H 0.853904 0.660688 0.093713 0.127 Uiso 1 1 calc R U . . .
C27 C 0.8572(7) 0.5615(3) 0.0732(3) 0.0983(18) Uani 1 1 d . . . . .
H27 H 0.814161 0.563923 0.020206 0.118 Uiso 1 1 calc R U . . .
C28 C 0.8964(5) 0.4986(2) 0.1077(2) 0.0717(11) Uani 1 1 d . . . . .
H28 H 0.876410 0.459270 0.077621 0.086 Uiso 1 1 calc R U . . .
C29 C 0.9862(4) 0.55111(16) 0.2261(2) 0.0538(8) Uani 1 1 d . . . . .
C30 C 1.0563(4) 0.54434(16) 0.3069(2) 0.0545(8) 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 O1 1.997(2) 4_665 ?
Zn1 O4 2.001(2) . ?
Zn1 N2 2.098(3) . ?
Zn1 N1 2.104(3) . ?
Zn1 O2 2.391(2) 4_665 ?
Zn1 O3 2.419(2) . ?
Zn1 C7 2.519(3) 4_665 ?
Zn1 C18 2.532(3) . ?
Cl1 C1 1.676(4) . ?
O1 C7 1.269(3) . ?
O2 C7 1.240(4) . ?
O3 C18 1.240(4) . ?
O4 C18 1.265(3) . ?
N1 C19 1.323(5) . ?
N1 C30 1.343(4) . ?
N2 C28 1.326(4) . ?
N2 C29 1.355(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.497(3) . ?
C8 C17 1.365(3) . ?
C8 C9 1.413(4) . ?
C9 C10 1.366(4) . ?
C10 C11 1.414(3) . ?
C11 C12 1.417(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.369(4) . ?
C13 C14 1.421(4) . ?
C13 C18 1.497(3) . ?
C14 C15 1.368(4) . ?
C15 C16 1.414(3) . ?
C16 C17 1.414(3) . ?
C19 C20 1.385(6) . ?
C20 C21 1.332(9) . ?
C21 C22 1.406(9) . ?
C22 C23 1.398(8) . ?
C22 C30 1.417(5) . ?
C23 C24 1.332(8) . ?
C24 C25 1.471(8) . ?
C25 C26 1.384(8) . ?
C25 C29 1.398(5) . ?
C26 C27 1.346(9) . ?
C27 C28 1.392(6) . ?
C29 C30 1.435(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 141.92(11) 4_665 . ?
O1 Zn1 N2 109.36(10) 4_665 . ?
O4 Zn1 N2 101.46(10) . . ?
O1 Zn1 N1 101.52(10) 4_665 . ?
O4 Zn1 N1 105.72(10) . . ?
N2 Zn1 N1 79.43(11) . . ?
O1 Zn1 O2 58.95(8) 4_665 4_665 ?
O4 Zn1 O2 98.83(9) . 4_665 ?
N2 Zn1 O2 92.33(10) . 4_665 ?
N1 Zn1 O2 155.18(9) . 4_665 ?
O1 Zn1 O3 96.64(8) 4_665 . ?
O4 Zn1 O3 58.39(8) . . ?
N2 Zn1 O3 153.05(9) . . ?
N1 Zn1 O3 88.77(10) . . ?
O2 Zn1 O3 107.51(10) 4_665 . ?
O1 Zn1 C7 29.88(9) 4_665 4_665 ?
O4 Zn1 C7 122.96(9) . 4_665 ?
N2 Zn1 C7 101.39(9) . 4_665 ?
N1 Zn1 C7 129.53(10) . 4_665 ?
O2 Zn1 C7 29.10(8) 4_665 4_665 ?
O3 Zn1 C7 104.78(9) . 4_665 ?
O1 Zn1 C18 121.50(9) 4_665 . ?
O4 Zn1 C18 29.54(9) . . ?
N2 Zn1 C18 128.48(9) . . ?
N1 Zn1 C18 97.11(9) . . ?
O2 Zn1 C18 106.18(9) 4_665 . ?
O3 Zn1 C18 28.89(8) . . ?
C7 Zn1 C18 118.13(9) 4_665 . ?
C7 O1 Zn1 98.50(17) . 4_466 ?
C7 O2 Zn1 81.21(17) . 4_466 ?
C18 O3 Zn1 80.63(17) . . ?
C18 O4 Zn1 99.19(17) . . ?
C19 N1 C30 119.1(3) . . ?
C19 N1 Zn1 128.2(3) . . ?
C30 N1 Zn1 112.7(2) . . ?
C28 N2 C29 118.4(3) . . ?
C28 N2 Zn1 129.0(3) . . ?
C29 N2 Zn1 112.6(2) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Cl1 119.3(3) . . ?
C6 C1 Cl1 120.7(3) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
O2 C7 O1 121.2(3) . . ?
O2 C7 C8 120.7(3) . . ?
O1 C7 C8 118.0(2) . . ?
O2 C7 Zn1 69.70(16) . 4_466 ?
O1 C7 Zn1 51.62(13) . 4_466 ?
C8 C7 Zn1 169.0(2) . 4_466 ?
C17 C8 C9 120.0(2) . . ?
C17 C8 C7 120.0(2) . . ?
C9 C8 C7 120.0(2) . . ?
C10 C9 C8 120.4(2) . . ?
C9 C10 C11 120.7(2) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 C16 119.2(2) . . ?
C12 C11 C16 118.3(2) . . ?
C13 C12 C11 121.5(2) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 C18 120.0(2) . . ?
C14 C13 C18 120.1(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 C16 121.1(2) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 C11 118.4(2) . . ?
C15 C16 C11 119.2(2) . . ?
C8 C17 C16 121.3(2) . . ?
O3 C18 O4 121.6(3) . . ?
O3 C18 C13 120.5(3) . . ?
O4 C18 C13 117.8(2) . . ?
O3 C18 Zn1 70.48(16) . . ?
O4 C18 Zn1 51.27(13) . . ?
C13 C18 Zn1 168.1(2) . . ?
N1 C19 C20 121.9(5) . . ?
C21 C20 C19 120.0(5) . . ?
C20 C21 C22 120.8(4) . . ?
C23 C22 C21 124.3(5) . . ?
C23 C22 C30 119.8(6) . . ?
C21 C22 C30 115.8(4) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 122.6(4) . . ?
C26 C25 C29 116.9(5) . . ?
C26 C25 C24 125.9(5) . . ?
C29 C25 C24 117.2(5) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C28 119.9(5) . . ?
N2 C28 C27 121.6(5) . . ?
N2 C29 C25 122.7(4) . . ?
N2 C29 C30 117.5(3) . . ?
C25 C29 C30 119.8(4) . . ?
N1 C30 C22 122.4(4) . . ?
N1 C30 C29 117.7(3) . . ?
C22 C30 C29 119.9(4) . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_m_DBB
_database_code_depnum_ccdc_archive 'CCDC 2266798'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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 H18 Br2 N2 O4 Zn'
_chemical_formula_weight         695.65

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'
Br Br -0.2901 2.4595 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.5558(2)
_cell_length_b                   9.7064(2)
_cell_length_c                   17.3881(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.2120(10)
_cell_angle_gamma                90
_cell_volume                     1274.29(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.24

_exptl_crystal_description       Cube
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0681
_exptl_crystal_size_mid          0.0543
_exptl_crystal_size_min          0.0497
_exptl_absorpt_coefficient_mu    4.141
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83765
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3158
_reflns_number_gt                2928
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1005P)²+0.5833P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.104(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3158
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Br1 Br 0.39667(5) 0.44959(5) 0.40474(2) 0.0690(2) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.66976(4) 0.250000 0.03337(19) Uani 1 2 d S T P . .
O1 O 0.0400(3) 0.8055(2) 0.35800(14) 0.0488(5) Uani 1 1 d . . . . .
O2 O 0.2484(3) 0.7401(2) 0.28206(12) 0.0463(5) Uani 1 1 d . . . . .
N1 N 0.0587(3) 0.5020(2) 0.17802(12) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.4288(4) 0.250000 0.0420(8) Uani 1 2 d S T P . .
H1 H 0.499999 0.524654 0.249999 0.050 Uiso 1 2 calc R U P . .
C2 C 0.4554(4) 0.3540(3) 0.31411(16) 0.0421(6) Uani 1 1 d . . . . .
C3 C 0.4552(5) 0.2119(4) 0.31516(19) 0.0536(7) Uani 1 1 d . . . . .
H3 H 0.425122 0.164425 0.359253 0.064 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.1412(5) 0.250000 0.0624(13) Uani 1 2 d S T P . .
H4 H 0.500002 0.045406 0.250000 0.075 Uiso 1 2 calc R U P . .
C5 C 0.1121(4) 0.5045(4) 0.10627(17) 0.0455(6) Uani 1 1 d . . . . .
H5 H 0.132771 0.589085 0.083173 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1383(5) 0.3836(4) 0.06419(19) 0.0569(8) Uani 1 1 d . . . . .
H6 H 0.174127 0.388657 0.013706 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1112(5) 0.2596(4) 0.0972(2) 0.0565(8) Uani 1 1 d . . . . .
H7 H 0.128811 0.179153 0.069430 0.068 Uiso 1 1 calc R U . . .
C8 C 0.0563(4) 0.2525(3) 0.17378(18) 0.0431(6) Uani 1 1 d . . . . .
C9 C 0.0299(3) 0.3784(2) 0.21132(14) 0.0326(5) Uani 1 1 d . . . . .
C10 C 0.0265(5) 0.1258(3) 0.2134(2) 0.0569(8) Uani 1 1 d . . . . .
H10 H 0.043989 0.042517 0.188344 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1992(4) 0.8010(3) 0.34166(15) 0.0374(5) Uani 1 1 d . . . . .
C12 C 0.3367(3) 0.8678(3) 0.39410(14) 0.0342(5) Uani 1 1 d . . . . .
C13 C 0.5193(4) 0.8432(3) 0.38410(15) 0.0387(5) Uani 1 1 d . . . . .
H13 H 0.554988 0.788299 0.343721 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6429(3) 0.9006(3) 0.43406(15) 0.0380(5) Uani 1 1 d . . . . .
H14 H 0.762447 0.883148 0.427658 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5917(3) 0.9863(3) 0.49541(14) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.7170(3) 1.0482(3) 0.54776(15) 0.0333(5) Uani 1 1 d . . . . .
H16 H 0.837185 1.031560 0.542535 0.040 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
Br1 C2 1.896(3) . ?
Zn1 O2 2.054(2) . ?
Zn1 O2 2.054(2) 2 ?
Zn1 N1 2.111(2) 2 ?
Zn1 N1 2.111(2) . ?
Zn1 O1 2.304(2) . ?
Zn1 O1 2.305(2) 2 ?
Zn1 C11 2.499(2) . ?
Zn1 C11 2.499(2) 2 ?
O1 C11 1.247(4) . ?
O2 C11 1.262(4) . ?
N1 C5 1.326(4) . ?
N1 C9 1.354(3) . ?
C1 C2 1.383(4) 2_655 ?
C1 C2 1.383(4) . ?
C2 C3 1.379(5) . ?
C3 C4 1.378(4) . ?
C5 C6 1.401(5) . ?
C6 C7 1.352(6) . ?
C7 C8 1.412(5) . ?
C8 C9 1.403(4) . ?
C8 C10 1.431(5) . ?
C9 C9 1.436(5) 2 ?
C10 C10 1.350(8) 2 ?
C11 C12 1.503(3) . ?
C12 C16 1.372(4) 3_676 ?
C12 C13 1.417(4) . ?
C13 C14 1.369(4) . ?
C14 C15 1.418(3) . ?
C15 C16 1.421(3) . ?
C15 C15 1.425(5) 3_676 ?

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
O2 Zn1 O2 141.18(13) . 2 ?
O2 Zn1 N1 107.82(8) . 2 ?
O2 Zn1 N1 101.92(8) 2 2 ?
O2 Zn1 N1 101.92(8) . . ?
O2 Zn1 N1 107.82(8) 2 . ?
N1 Zn1 N1 79.06(12) 2 . ?
O2 Zn1 O1 59.93(8) . . ?
O2 Zn1 O1 96.95(8) 2 . ?
N1 Zn1 O1 88.97(9) 2 . ?
N1 Zn1 O1 154.17(8) . . ?
O2 Zn1 O1 96.95(8) . 2 ?
O2 Zn1 O1 59.93(8) 2 2 ?
N1 Zn1 O1 154.17(8) 2 2 ?
N1 Zn1 O1 88.96(9) . 2 ?
O1 Zn1 O1 110.25(12) . 2 ?
O2 Zn1 C11 30.21(9) . . ?
O2 Zn1 C11 121.69(9) 2 . ?
N1 Zn1 C11 98.65(8) 2 . ?
N1 Zn1 C11 129.51(9) . . ?
O1 Zn1 C11 29.75(9) . . ?
O1 Zn1 C11 106.56(8) 2 . ?
O2 Zn1 C11 121.69(9) . 2 ?
O2 Zn1 C11 30.21(9) 2 2 ?
N1 Zn1 C11 129.51(9) 2 2 ?
N1 Zn1 C11 98.65(8) . 2 ?
O1 Zn1 C11 106.56(8) . 2 ?
O1 Zn1 C11 29.75(9) 2 2 ?
C11 Zn1 C11 118.68(12) . 2 ?
C11 O1 Zn1 83.79(17) . . ?
C11 O2 Zn1 94.78(18) . . ?
C5 N1 C9 118.6(3) . . ?
C5 N1 Zn1 128.5(2) . . ?
C9 N1 Zn1 112.91(17) . . ?
C2 C1 C2 116.6(4) 2_655 . ?
C1 C2 C3 122.4(3) . . ?
C1 C2 Br1 119.0(2) . . ?
C3 C2 Br1 118.5(2) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C3 120.3(5) . 2_655 ?
N1 C5 C6 122.0(3) . . ?
C7 C6 C5 119.8(3) . . ?
C6 C7 C8 119.9(3) . . ?
C9 C8 C7 116.6(3) . . ?
C9 C8 C10 119.8(3) . . ?
C7 C8 C10 123.6(3) . . ?
N1 C9 C8 123.0(2) . . ?
N1 C9 C9 117.55(14) . 2 ?
C8 C9 C9 119.42(17) . 2 ?
C10 C10 C8 120.78(19) 2 . ?
O1 C11 O2 121.4(2) . . ?
O1 C11 C12 119.8(3) . . ?
O2 C11 C12 118.8(3) . . ?
O1 C11 Zn1 66.47(14) . . ?
O2 C11 Zn1 55.01(13) . . ?
C12 C11 Zn1 172.9(2) . . ?
C16 C12 C13 120.5(2) 3_676 . ?
C16 C12 C11 119.1(2) 3_676 . ?
C13 C12 C11 120.4(2) . . ?
C14 C13 C12 119.8(2) . . ?
C13 C14 C15 121.1(2) . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 C15 119.2(3) . 3_676 ?
C16 C15 C15 118.4(3) . 3_676 ?
C12 C16 C15 120.9(2) 3_676 . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.477

####################################################################### 
# 
# 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_o_DCB
_database_code_depnum_ccdc_archive 'CCDC 2266793'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-10-05 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            'C60 H34 Cl4 N4 O8 Zn2'
_chemical_formula_weight         1211.45

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   7.5165(2)
_cell_length_b                   21.9107(6)
_cell_length_c                   15.9258(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2622.85(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2305
_cell_measurement_theta_min      2.256
_cell_measurement_theta_max      24.999

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0961
_exptl_crystal_size_mid          0.0727
_exptl_crystal_size_min          0.0635
_exptl_absorpt_coefficient_mu    1.181
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            154088
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2301
_reflns_number_gt                2034
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.2000P)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         2301
_refine_ls_number_parameters     155
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.3735
_refine_ls_wR_factor_gt          0.3606
_refine_ls_goodness_of_fit_ref   1.819
_refine_ls_restrained_S_all      1.853
_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 0.000000 0.34037(4) 0.750000 0.0411(6) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.034009 0.750000 0.239(5) Uani 1 2 d S TU P . .
O1 O 0.2480(5) 0.36894(17) 0.7157(2) 0.0530(11) Uani 1 1 d . . . . .
N1 N -0.0491(8) 0.2658(2) 0.6701(3) 0.0504(11) Uani 1 1 d . . . . .
C1 C 0.1955(7) 0.4017(2) 0.6546(3) 0.0435(12) Uani 1 1 d . . . . .
O2 O 0.0361(6) 0.4051(2) 0.6358(3) 0.0601(13) Uani 1 1 d . . . . .
C2 C 0.3337(6) 0.4351(2) 0.6046(3) 0.0385(11) Uani 1 1 d . . . . .
Cl3 Cl 0.413130 0.127981 0.592880 0.141(2) Uani 0.5 1 d . U P . .
C3 C 0.5152(6) 0.4261(3) 0.6218(4) 0.0428(14) Uani 1 1 d . . . . .
H3 H 0.549754 0.400840 0.665812 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6404(6) 0.4545(2) 0.5737(3) 0.0430(12) Uani 1 1 d . . . . .
H4 H 0.760243 0.447080 0.584175 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5923(7) 0.49506(19) 0.5082(3) 0.0356(12) Uani 1 1 d . . . . .
C6 C 0.2814(6) 0.4741(2) 0.5423(3) 0.0398(11) Uani 1 1 d . . . . .
H6 H 0.160725 0.480429 0.532814 0.048 Uiso 1 1 calc R U . . .
C7 C -0.1011(11) 0.2684(3) 0.5885(4) 0.079(2) Uani 1 1 d . . . . .
H7 H -0.121599 0.306049 0.563370 0.095 Uiso 1 1 calc R U . . .
C8 C -0.1236(16) 0.2157(4) 0.5430(5) 0.102(3) Uani 1 1 d . . . . .
H8 H -0.156152 0.217718 0.486714 0.122 Uiso 1 1 calc R U . . .
C9 C -0.0979(14) 0.1603(4) 0.5805(5) 0.094(3) Uani 1 1 d . . . . .
H9 H -0.112369 0.124843 0.549052 0.113 Uiso 1 1 calc R U . . .
C10 C -0.0510(13) 0.1559(3) 0.6642(6) 0.0686(18) Uani 1 1 d . . . . .
C11 C -0.0246(7) 0.2117(3) 0.7069(4) 0.0497(15) Uani 1 1 d . . . . .
C12 C -0.0203(11) 0.1004(4) 0.7078(7) 0.081(3) Uani 1 1 d . . . . .
H12 H -0.027782 0.063533 0.679079 0.098 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.110090 0.750000 0.193(5) Uani 1 2 d S TU P . .
C14 C 0.458690 0.149230 0.679870 0.193(5) Uani 1 1 d . U . . .
C15 C 0.445240 0.214829 0.681641 0.193(5) Uani 1 1 d . U . . .
H15 H 0.398349 0.235127 0.635376 0.231 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.248080 0.750000 0.193(5) Uani 1 2 d S TU P . .
H16 H 0.499998 0.290525 0.750001 0.231 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.041(4) . ?
Zn1 O1 2.041(4) 4_556 ?
Zn1 N1 2.104(5) 4_556 ?
Zn1 N1 2.104(5) . ?
Zn1 O2 2.323(5) 4_556 ?
Zn1 O2 2.323(5) . ?
Zn1 C1 2.504(4) . ?
Zn1 C1 2.504(4) 4_556 ?
Cl1 C13 1.66699(5) . ?
O1 C1 1.271(6) . ?
N1 C11 1.336(9) . ?
N1 C7 1.357(8) . ?
C1 O2 1.237(7) . ?
C1 C2 1.501(6) . ?
C2 C6 1.366(7) . ?
C2 C3 1.406(7) . ?
Cl3 C14 1.50110(4) . ?
C3 C4 1.364(7) . ?
C4 C5 1.418(6) . ?
C5 C6 1.415(7) 5_666 ?
C5 C5 1.428(11) 5_666 ?
C7 C8 1.375(10) . ?
C8 C9 1.366(11) . ?
C9 C10 1.382(12) . ?
C10 C11 1.413(10) . ?
C10 C12 1.420(12) . ?
C11 C11 1.423(14) 4_556 ?
C12 C12 1.38(2) 4_556 ?
C13 C14 1.441972(15) . ?
C13 C14 1.44198(3) 4_656 ?
C14 C15 1.44116(4) . ?
C15 C16 1.37311(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 144.3(2) . 4_556 ?
O1 Zn1 N1 103.88(19) . 4_556 ?
O1 Zn1 N1 103.68(19) 4_556 4_556 ?
O1 Zn1 N1 103.68(19) . . ?
O1 Zn1 N1 103.88(19) 4_556 . ?
N1 Zn1 N1 78.1(3) 4_556 . ?
O1 Zn1 O2 97.41(16) . 4_556 ?
O1 Zn1 O2 59.75(15) 4_556 4_556 ?
N1 Zn1 O2 91.20(19) 4_556 4_556 ?
N1 Zn1 O2 158.1(2) . 4_556 ?
O1 Zn1 O2 59.75(15) . . ?
O1 Zn1 O2 97.41(16) 4_556 . ?
N1 Zn1 O2 158.1(2) 4_556 . ?
N1 Zn1 O2 91.20(19) . . ?
O2 Zn1 O2 104.7(3) 4_556 . ?
O1 Zn1 C1 30.35(16) . . ?
O1 Zn1 C1 122.26(17) 4_556 . ?
N1 Zn1 C1 132.89(19) 4_556 . ?
N1 Zn1 C1 98.77(17) . . ?
O2 Zn1 C1 102.46(16) 4_556 . ?
O2 Zn1 C1 29.40(17) . . ?
O1 Zn1 C1 122.26(17) . 4_556 ?
O1 Zn1 C1 30.35(16) 4_556 4_556 ?
N1 Zn1 C1 98.77(17) 4_556 4_556 ?
N1 Zn1 C1 132.89(19) . 4_556 ?
O2 Zn1 C1 29.40(17) 4_556 4_556 ?
O2 Zn1 C1 102.46(16) . 4_556 ?
C1 Zn1 C1 115.1(2) . 4_556 ?
C1 O1 Zn1 95.4(3) . . ?
C11 N1 C7 119.8(5) . . ?
C11 N1 Zn1 113.6(4) . . ?
C7 N1 Zn1 126.7(4) . . ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 120.7(5) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 Zn1 67.2(3) . . ?
O1 C1 Zn1 54.2(2) . . ?
C2 C1 Zn1 172.1(4) . . ?
C1 O2 Zn1 83.4(3) . . ?
C6 C2 C3 120.6(4) . . ?
C6 C2 C1 119.5(4) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 119.7(5) . . ?
C3 C4 C5 121.5(5) . . ?
C6 C5 C4 123.1(5) 5_666 . ?
C6 C5 C5 118.4(5) 5_666 5_666 ?
C4 C5 C5 118.5(5) . 5_666 ?
C2 C6 C5 121.2(4) . 5_666 ?
N1 C7 C8 120.4(7) . . ?
C9 C8 C7 119.9(7) . . ?
C8 C9 C10 121.3(6) . . ?
C9 C10 C11 116.1(6) . . ?
C9 C10 C12 125.0(7) . . ?
C11 C10 C12 118.9(9) . . ?
N1 C11 C10 122.5(6) . . ?
N1 C11 C11 117.4(4) . 4_556 ?
C10 C11 C11 120.1(4) . 4_556 ?
C12 C12 C10 120.9(5) 4_556 . ?
C14 C13 C14 107.013(1) . 4_656 ?
C14 C13 Cl1 126.493(1) . . ?
C14 C13 Cl1 126.494(1) 4_656 . ?
C15 C14 C13 126.4 . . ?
C15 C14 Cl3 108.143(1) . . ?
C13 C14 Cl3 125.416(1) . . ?
C16 C15 C14 121.578(1) . . ?
C15 C16 C15 115.910(2) . 4_656 ?

_refine_diff_density_max         2.768
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_FB
_database_code_depnum_ccdc_archive 'CCDC 2266792'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2023-10-05 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 H19 F N2 O4 Zn'
_chemical_formula_weight         555.84

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'
F F 0.0171 0.0103 '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                   7.6189(2)
_cell_length_b                   19.5052(6)
_cell_length_c                   16.4250(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0190(10)
_cell_angle_gamma                90
_cell_volume                     2440.50(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.27

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    1.055
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153790
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5008
_reflns_number_gt                4697
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0533P)²+7.5682P] 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         5008
_refine_ls_number_parameters     331
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.269
_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 0.05687(5) 0.58824(2) 0.24783(2) 0.02006(14) Uani 1 1 d . . . . .
F1 F 0.3545(9) 0.5821(5) 0.5941(5) 0.201(4) Uani 1 1 d D U . . .
O1 O 0.2997(3) 0.61485(13) 0.21160(14) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.0898(3) 0.65086(14) 0.12903(16) 0.0315(6) Uani 1 1 d . . . . .
O3 O 1.0174(3) 0.82725(13) -0.15636(15) 0.0260(5) Uani 1 1 d . . . . .
O4 O 0.8076(3) 0.88070(13) -0.22469(14) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.1139(4) 0.51621(15) 0.33893(18) 0.0265(6) Uani 1 1 d . . . . .
N2 N -0.0149(4) 0.49794(16) 0.18633(18) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.4242(6) 0.5884(3) 0.6618(3) 0.101(2) Uani 1 1 d DG U . . .
C2 C 0.4322(6) 0.5296(2) 0.7095(4) 0.103(3) Uani 1 1 d G U . . .
H2 H 0.387315 0.487448 0.688867 0.123 Uiso 1 1 calc R U . . .
C3 C 0.5061(7) 0.5324(2) 0.7874(4) 0.132(3) Uani 1 1 d G U . . .
H3 H 0.511592 0.492191 0.820055 0.158 Uiso 1 1 calc R U . . .
C4 C 0.5718(6) 0.5940(3) 0.8176(3) 0.103(3) Uani 1 1 d G U . . .
H4 H 0.622269 0.595910 0.870875 0.124 Uiso 1 1 calc R U . . .
C5 C 0.5637(6) 0.6528(2) 0.7699(3) 0.087(2) Uani 1 1 d G U . . .
H5 H 0.608672 0.694887 0.790506 0.104 Uiso 1 1 calc R U . . .
C6 C 0.4899(6) 0.6500(2) 0.6919(3) 0.0822(19) Uani 1 1 d DG U . . .
H6 H 0.484396 0.690147 0.659317 0.099 Uiso 1 1 calc R U . . .
C7 C 0.1830(7) 0.5260(2) 0.4120(3) 0.0449(11) Uani 1 1 d . . . . .
H7 H 0.217512 0.571031 0.427481 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2073(10) 0.4722(3) 0.4677(4) 0.0728(18) Uani 1 1 d . . . . .
H8 H 0.258245 0.480715 0.519961 0.087 Uiso 1 1 calc R U . . .
C9 C 0.1574(11) 0.4081(3) 0.4463(4) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.172629 0.371557 0.483960 0.098 Uiso 1 1 calc R U . . .
C10 C 0.0848(7) 0.3954(2) 0.3705(3) 0.0523(12) Uani 1 1 d . . . . .
C11 C 0.0667(5) 0.45155(19) 0.3172(3) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.0280(8) 0.3287(2) 0.3433(4) 0.0602(14) Uani 1 1 d . . . . .
H12 H 0.036787 0.290856 0.379543 0.072 Uiso 1 1 calc R U . . .
C13 C -0.0367(6) 0.3192(2) 0.2683(4) 0.0535(13) Uani 1 1 d . . . . .
H13 H -0.071605 0.274455 0.251849 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0551(6) 0.3751(2) 0.2115(3) 0.0422(10) Uani 1 1 d . . . . .
C15 C -0.0036(5) 0.44161(19) 0.2363(2) 0.0314(8) Uani 1 1 d . . . . .
C16 C -0.1190(7) 0.3683(3) 0.1324(3) 0.0530(13) Uani 1 1 d . . . . .
H16 H -0.156545 0.324651 0.113335 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1289(7) 0.4234(3) 0.0818(3) 0.0616(16) Uani 1 1 d . . . . .
H17 H -0.169343 0.418067 0.027100 0.074 Uiso 1 1 calc R U . . .
C18 C -0.0774(6) 0.4895(3) 0.1119(3) 0.0459(11) Uani 1 1 d . . . . .
H18 H -0.088815 0.528203 0.077141 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2496(4) 0.64601(17) 0.1479(2) 0.0222(7) Uani 1 1 d . . . . .
C20 C 0.3855(4) 0.67579(17) 0.09346(19) 0.0215(7) Uani 1 1 d . . . . .
C21 C 0.5659(4) 0.66008(18) 0.1072(2) 0.0248(7) Uani 1 1 d . . . . .
H21 H 0.599913 0.631520 0.151577 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6904(4) 0.68584(18) 0.0568(2) 0.0245(7) Uani 1 1 d . . . . .
H22 H 0.810350 0.674442 0.066053 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6429(4) 0.72937(17) -0.0090(2) 0.0212(6) Uani 1 1 d . . . . .
C24 C 0.7685(4) 0.75849(17) -0.0609(2) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.888711 0.746650 -0.053714 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7203(4) 0.80362(17) -0.12149(19) 0.0203(6) Uani 1 1 d . . . . .
C26 C 0.5398(4) 0.82006(18) -0.1350(2) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.506227 0.850543 -0.177570 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4154(4) 0.79182(18) -0.0864(2) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.295086 0.802402 -0.095994 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4630(4) 0.74701(17) -0.02185(19) 0.0200(6) Uani 1 1 d . . . . .
C29 C 0.3368(4) 0.71854(17) 0.0309(2) 0.0218(7) Uani 1 1 d . . . . .
H29 H 0.216215 0.729360 0.022705 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8580(4) 0.83855(16) -0.17061(19) 0.0202(6) 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 O1 2.021(2) . ?
Zn1 O4 2.051(2) 4_476 ?
Zn1 N1 2.092(3) . ?
Zn1 N2 2.098(3) . ?
Zn1 O3 2.302(2) 4_476 ?
Zn1 O2 2.319(3) . ?
Zn1 C30 2.490(3) 4_476 ?
Zn1 C19 2.492(3) . ?
F1 C1 1.229(7) . ?
O1 C19 1.264(4) . ?
O2 C19 1.254(4) . ?
O3 C30 1.252(4) . ?
O4 C30 1.265(4) . ?
N1 C7 1.315(5) . ?
N1 C11 1.357(5) . ?
N2 C18 1.315(5) . ?
N2 C15 1.374(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.403(7) . ?
C8 C9 1.350(9) . ?
C9 C10 1.377(8) . ?
C10 C11 1.408(6) . ?
C10 C12 1.438(7) . ?
C11 C15 1.437(6) . ?
C12 C13 1.333(8) . ?
C13 C14 1.439(7) . ?
C14 C16 1.386(7) . ?
C14 C15 1.414(5) . ?
C16 C17 1.359(8) . ?
C17 C18 1.433(7) . ?
C19 C20 1.497(5) . ?
C20 C29 1.369(5) . ?
C20 C21 1.423(5) . ?
C21 C22 1.365(5) . ?
C22 C23 1.417(5) . ?
C23 C24 1.412(5) . ?
C23 C28 1.425(4) . ?
C24 C25 1.374(5) . ?
C25 C26 1.425(4) . ?
C25 C30 1.499(4) . ?
C26 C27 1.366(5) . ?
C27 C28 1.416(5) . ?
C28 C29 1.419(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 147.64(11) . 4_476 ?
O1 Zn1 N1 101.75(11) . . ?
O4 Zn1 N1 102.84(11) 4_476 . ?
O1 Zn1 N2 107.82(11) . . ?
O4 Zn1 N2 96.86(11) 4_476 . ?
N1 Zn1 N2 80.19(12) . . ?
O1 Zn1 O3 98.56(9) . 4_476 ?
O4 Zn1 O3 60.35(9) 4_476 4_476 ?
N1 Zn1 O3 91.14(10) . 4_476 ?
N2 Zn1 O3 153.37(10) . 4_476 ?
O1 Zn1 O2 60.25(9) . . ?
O4 Zn1 O2 98.28(9) 4_476 . ?
N1 Zn1 O2 158.59(11) . . ?
N2 Zn1 O2 93.91(11) . . ?
O3 Zn1 O2 102.44(10) 4_476 . ?
O1 Zn1 C30 125.44(11) . 4_476 ?
O4 Zn1 C30 30.44(10) 4_476 4_476 ?
N1 Zn1 C30 96.94(11) . 4_476 ?
N2 Zn1 C30 125.77(11) . 4_476 ?
O3 Zn1 C30 29.95(10) 4_476 4_476 ?
O2 Zn1 C30 103.09(10) . 4_476 ?
O1 Zn1 C19 30.30(10) . . ?
O4 Zn1 C19 124.76(11) 4_476 . ?
N1 Zn1 C19 131.12(12) . . ?
N2 Zn1 C19 102.35(11) . . ?
O3 Zn1 C19 102.27(10) 4_476 . ?
O2 Zn1 C19 29.95(10) . . ?
C30 Zn1 C19 117.81(11) 4_476 . ?
C19 O1 Zn1 95.9(2) . . ?
C19 O2 Zn1 82.6(2) . . ?
C30 O3 Zn1 83.36(19) . 4_675 ?
C30 O4 Zn1 94.3(2) . 4_675 ?
C7 N1 C11 118.3(3) . . ?
C7 N1 Zn1 129.0(3) . . ?
C11 N1 Zn1 112.7(2) . . ?
C18 N2 C15 118.3(4) . . ?
C18 N2 Zn1 129.8(3) . . ?
C15 N2 Zn1 111.8(2) . . ?
F1 C1 C2 116.2(6) . . ?
F1 C1 C6 123.8(6) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
N1 C7 C8 122.2(5) . . ?
C9 C8 C7 119.3(5) . . ?
C8 C9 C10 120.7(5) . . ?
C9 C10 C11 117.0(5) . . ?
C9 C10 C12 123.9(5) . . ?
C11 C10 C12 119.0(5) . . ?
N1 C11 C10 122.5(4) . . ?
N1 C11 C15 117.5(3) . . ?
C10 C11 C15 120.0(4) . . ?
C13 C12 C10 121.2(5) . . ?
C12 C13 C14 121.6(4) . . ?
C16 C14 C15 116.7(5) . . ?
C16 C14 C13 124.3(4) . . ?
C15 C14 C13 119.0(4) . . ?
N2 C15 C14 123.2(4) . . ?
N2 C15 C11 117.6(3) . . ?
C14 C15 C11 119.2(4) . . ?
C17 C16 C14 120.9(4) . . ?
C16 C17 C18 119.2(4) . . ?
N2 C18 C17 121.8(5) . . ?
O2 C19 O1 121.2(3) . . ?
O2 C19 C20 120.1(3) . . ?
O1 C19 C20 118.6(3) . . ?
O2 C19 Zn1 67.41(18) . . ?
O1 C19 Zn1 53.80(16) . . ?
C20 C19 Zn1 172.3(2) . . ?
C29 C20 C21 119.9(3) . . ?
C29 C20 C19 120.2(3) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 120.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 C28 118.3(3) . . ?
C22 C23 C28 119.4(3) . . ?
C25 C24 C23 121.3(3) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 C30 120.0(3) . . ?
C26 C25 C30 119.8(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 121.0(3) . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 C23 119.5(3) . . ?
C29 C28 C23 118.4(3) . . ?
C20 C29 C28 121.3(3) . . ?
O3 C30 O4 121.8(3) . . ?
O3 C30 C25 120.4(3) . . ?
O4 C30 C25 117.8(3) . . ?
O3 C30 Zn1 66.69(18) . 4_675 ?
O4 C30 Zn1 55.22(16) . 4_675 ?
C25 C30 Zn1 171.4(2) . 4_675 ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.094

