# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_100K
_database_code_depnum_ccdc_archive 'CCDC 1947059'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7519(21)
_cell_length_b                   16.2971(30)
_cell_length_c                   19.6460(34)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3762.64(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            50805
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3306
_reflns_number_gt                2945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+6.0267P] 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         3306
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.03272(2) 0.11018(2) 0.37230(2) 0.01721(10) Uani 1 1 d . . . . .
O1 O -0.01585(15) 0.15555(10) 0.46223(9) 0.0250(4) Uani 1 1 d . . . . .
O2 O 0.13290(16) 0.23086(10) 0.43276(9) 0.0268(4) Uani 1 1 d . . . . .
O3 O 0.01278(16) 0.32417(11) 0.79014(9) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.1093(2) 0.42855(13) 0.74635(11) 0.0446(5) Uani 1 1 d . . . . .
N1 N 0.18219(17) 0.04805(12) 0.38992(10) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.91274(17) 0.01778(12) 0.36608(10) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.0601(2) 0.21038(14) 0.47450(12) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.0600(2) 0.24819(14) 0.54431(12) 0.0201(5) Uani 1 1 d . . . . .
C3 C 0.1478(2) 0.30111(15) 0.56289(13) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.206379 0.313748 0.531233 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1499(2) 0.33530(16) 0.62743(13) 0.0260(6) Uani 1 1 d . . . . .
H4 H 0.208407 0.372861 0.639400 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0670(2) 0.31489(15) 0.67455(13) 0.0244(5) Uani 1 1 d . . . . .
C6 C -0.0194(2) 0.26095(15) 0.65687(13) 0.0238(5) Uani 1 1 d . . . . .
H6 H -0.075374 0.245875 0.689443 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0238(2) 0.22903(15) 0.59130(13) 0.0228(5) Uani 1 1 d . . . . .
H7 H -0.084643 0.193835 0.578631 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0655(2) 0.35875(18) 0.74211(14) 0.0306(6) Uani 1 1 d . . . . .
C9 C 0.2809(2) 0.08825(15) 0.39536(13) 0.0245(5) Uani 1 1 d . . . . .
H9 H 0.280113 0.146504 0.393767 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3838(2) 0.04877(15) 0.40317(14) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.451831 0.079925 0.407178 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3885(2) -0.03546(15) 0.40520(12) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.2864(2) -0.07764(15) 0.39875(14) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.285268 -0.135915 0.399533 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1863(2) -0.03385(15) 0.39117(14) 0.0254(6) Uani 1 1 d . . . . .
H13 H 0.117158 -0.063494 0.386623 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5004(2) -0.07944(15) 0.41229(13) 0.0230(5) Uani 1 1 d . . . . .
H14A H 0.495038 -0.119434 0.450081 0.028 Uiso 1 1 calc R U . . .
H14B H 0.560297 -0.039143 0.424119 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5350(2) -0.12461(16) 0.34721(14) 0.0249(6) Uani 1 1 d . . . . .
H15A H 0.538018 -0.084996 0.309053 0.030 Uiso 1 1 calc R U . . .
H15B H 0.476514 -0.166294 0.336208 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6511(2) -0.16689(15) 0.35427(15) 0.0268(6) Uani 1 1 d . . . . .
H16A H 0.651350 -0.201463 0.395700 0.032 Uiso 1 1 calc R U . . .
H16B H 0.663989 -0.203079 0.314528 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7462(2) -0.10490(15) 0.35871(13) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.7876(2) -0.07700(16) 0.42062(13) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.759850 -0.099903 0.461875 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8689(2) -0.01607(15) 0.42238(12) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.894950 0.002728 0.465415 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8738(2) -0.01004(16) 0.30605(13) 0.0274(6) Uani 1 1 d . . . . .
H20 H 0.903877 0.012796 0.265367 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7921(2) -0.07021(17) 0.30107(13) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.767176 -0.087949 0.257483 0.035 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 O3 1.9507(18) 8_565 ?
Zn1 O1 1.9985(17) . ?
Zn1 N1 2.057(2) . ?
Zn1 N2 2.067(2) 1_455 ?
O1 C1 1.286(3) . ?
O2 C1 1.231(3) . ?
O3 C8 1.262(3) . ?
O4 C8 1.251(3) . ?
N1 C13 1.336(3) . ?
N1 C9 1.337(3) . ?
N2 C19 1.339(3) . ?
N2 C20 1.344(3) . ?
C1 C2 1.504(3) . ?
C2 C7 1.385(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 C8 1.508(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C14 1.505(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.530(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.509(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.376(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 119.62(7) 8_565 . ?
O3 Zn1 N1 120.79(8) 8_565 . ?
O1 Zn1 N1 106.10(8) . . ?
O3 Zn1 N2 105.59(8) 8_565 1_455 ?
O1 Zn1 N2 97.30(7) . 1_455 ?
N1 Zn1 N2 103.53(8) . 1_455 ?
C1 O1 Zn1 102.98(15) . . ?
C8 O3 Zn1 108.35(17) . 8_566 ?
C13 N1 C9 117.2(2) . . ?
C13 N1 Zn1 121.75(17) . . ?
C9 N1 Zn1 120.89(16) . . ?
C19 N2 C20 117.0(2) . . ?
C19 N2 Zn1 120.92(16) . 1_655 ?
C20 N2 Zn1 122.02(17) . 1_655 ?
O2 C1 O1 123.1(2) . . ?
O2 C1 C2 119.8(2) . . ?
O1 C1 C2 117.1(2) . . ?
C7 C2 C3 119.4(2) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 C8 118.8(2) . . ?
C6 C5 C8 120.9(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.5(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O4 C8 O3 123.9(3) . . ?
O4 C8 C5 119.0(2) . . ?
O3 C8 C5 116.9(2) . . ?
N1 C9 C10 122.8(2) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 117.2(2) . . ?
C10 C11 C14 120.9(2) . . ?
C12 C11 C14 121.9(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N1 C13 C12 123.3(2) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C11 C14 C15 112.6(2) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.1(2) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.3(2) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.7(2) . . ?
C21 C17 C16 121.2(2) . . ?
C18 C17 C16 122.0(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N2 C19 C18 122.9(2) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C21 122.7(2) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C17 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C17 C21 H21 119.7 . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.416
_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_1_140K
_database_code_depnum_ccdc_archive 'CCDC 1947061'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7402(16)
_cell_length_b                   16.3576(23)
_cell_length_c                   19.6405(27)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3771.79(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(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            50274
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3308
_reflns_number_gt                2890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+7.7720P] 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         3308
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.03287(3) 0.11095(2) 0.37220(2) 0.02155(13) Uani 1 1 d . . . . .
O1 O -0.01646(19) 0.15594(13) 0.46210(11) 0.0317(5) Uani 1 1 d . . . . .
O2 O 0.1326(2) 0.23054(13) 0.43303(11) 0.0340(5) Uani 1 1 d . . . . .
O3 O 0.0110(2) 0.32384(14) 0.79000(12) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.1105(3) 0.4260(2) 0.74751(16) 0.0691(9) Uani 1 1 d . . . . .
N1 N 0.1817(2) 0.04788(15) 0.39072(13) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.9123(2) 0.01921(15) 0.36564(12) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.0595(3) 0.21026(17) 0.47468(16) 0.0271(7) Uani 1 1 d . . . . .
C2 C 0.0591(3) 0.24767(18) 0.54452(15) 0.0249(6) Uani 1 1 d . . . . .
C3 C 0.1480(3) 0.29925(19) 0.56372(16) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.207212 0.311453 0.532368 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1500(3) 0.3326(2) 0.62838(16) 0.0336(7) Uani 1 1 d . . . . .
H4 H 0.209154 0.369354 0.640727 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0665(3) 0.3129(2) 0.67518(16) 0.0316(7) Uani 1 1 d . . . . .
C6 C -0.0208(3) 0.26078(19) 0.65674(16) 0.0300(7) Uani 1 1 d . . . . .
H6 H -0.077766 0.246402 0.688961 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0254(3) 0.22940(18) 0.59108(16) 0.0284(7) Uani 1 1 d . . . . .
H7 H -0.087013 0.195132 0.578102 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0662(3) 0.3560(2) 0.74321(19) 0.0436(9) Uani 1 1 d . . . . .
C9 C 0.2808(3) 0.08785(19) 0.39510(17) 0.0304(7) Uani 1 1 d . . . . .
H9 H 0.280155 0.145863 0.392879 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3834(3) 0.04866(19) 0.40266(18) 0.0316(7) Uani 1 1 d . . . . .
H10 H 0.451536 0.079702 0.405826 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3881(3) -0.03515(19) 0.40568(16) 0.0264(7) Uani 1 1 d . . . . .
C12 C 0.2855(3) -0.07706(19) 0.40052(18) 0.0327(7) Uani 1 1 d . . . . .
H12 H 0.284135 -0.135102 0.402077 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1858(3) -0.03339(19) 0.39310(18) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.116349 -0.062875 0.389511 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5000(3) -0.07922(19) 0.41234(17) 0.0289(7) Uani 1 1 d . . . . .
H14A H 0.494516 -0.119524 0.449795 0.035 Uiso 1 1 calc R U . . .
H14B H 0.560031 -0.039298 0.424515 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5344(3) -0.1234(2) 0.34695(18) 0.0316(7) Uani 1 1 d . . . . .
H15A H 0.536920 -0.083538 0.309054 0.038 Uiso 1 1 calc R U . . .
H15B H 0.476105 -0.165009 0.335803 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6509(3) -0.16519(19) 0.3533(2) 0.0342(8) Uani 1 1 d . . . . .
H16A H 0.651676 -0.200093 0.394431 0.041 Uiso 1 1 calc R U . . .
H16B H 0.663512 -0.200771 0.313185 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7457(3) -0.10325(19) 0.35783(16) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.7884(3) -0.0764(2) 0.41953(16) 0.0299(7) Uani 1 1 d . . . . .
H18 H 0.761321 -0.099940 0.460697 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8697(3) -0.01586(19) 0.42175(15) 0.0270(7) Uani 1 1 d . . . . .
H19 H 0.896706 0.001806 0.464904 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8721(3) -0.0074(2) 0.30560(16) 0.0342(8) Uani 1 1 d . . . . .
H20 H 0.901363 0.016121 0.264981 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7903(3) -0.0673(2) 0.30045(17) 0.0369(8) Uani 1 1 d . . . . .
H21 H 0.764334 -0.084040 0.256800 0.044 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 O3 1.952(2) 8_565 ?
Zn1 O1 1.999(2) . ?
Zn1 N1 2.061(2) . ?
Zn1 N2 2.067(3) 1_455 ?
O1 C1 1.283(4) . ?
O2 C1 1.231(4) . ?
O3 C8 1.241(4) . ?
O4 C8 1.261(5) . ?
N1 C13 1.331(4) . ?
N1 C9 1.337(4) . ?
N2 C19 1.339(4) . ?
N2 C20 1.342(4) . ?
C1 C2 1.502(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 C8 1.510(5) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C14 1.505(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.528(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.508(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.374(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 119.44(10) 8_565 . ?
O3 Zn1 N1 122.05(10) 8_565 . ?
O1 Zn1 N1 105.91(10) . . ?
O3 Zn1 N2 104.79(10) 8_565 1_455 ?
O1 Zn1 N2 97.12(9) . 1_455 ?
N1 Zn1 N2 103.20(10) . 1_455 ?
C1 O1 Zn1 102.94(19) . . ?
C8 O3 Zn1 108.2(2) . 8_566 ?
C13 N1 C9 117.0(3) . . ?
C13 N1 Zn1 122.5(2) . . ?
C9 N1 Zn1 120.3(2) . . ?
C19 N2 C20 116.9(3) . . ?
C19 N2 Zn1 121.0(2) . 1_655 ?
C20 N2 Zn1 122.1(2) . 1_655 ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 117.1(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C8 121.2(3) . . ?
C4 C5 C8 118.8(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 123.4(3) . . ?
O3 C8 C5 117.3(3) . . ?
O4 C8 C5 118.8(3) . . ?
N1 C9 C10 122.8(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 C14 121.1(3) . . ?
C12 C11 C14 121.8(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N1 C13 C12 123.5(3) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 C15 112.6(3) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.3(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.3(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.4(3) . . ?
C21 C17 C16 121.3(3) . . ?
C18 C17 C16 122.2(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N2 C19 C18 122.8(3) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C21 122.7(3) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.7(3) . . ?
C17 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_1_220K
_database_code_depnum_ccdc_archive 'CCDC 1947065'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7459(17)
_cell_length_b                   16.5099(24)
_cell_length_c                   19.6217(29)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3805.11(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(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            50062
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3328
_reflns_number_gt                2788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+8.9334P] 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         3328
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.03360(3) 0.11176(2) 0.37136(2) 0.03114(15) Uani 1 1 d . . . . .
O1 O -0.0159(3) 0.15654(17) 0.46116(14) 0.0477(7) Uani 1 1 d . . . . .
O2 O 0.1337(3) 0.22997(17) 0.43356(14) 0.0510(7) Uani 1 1 d . . . . .
O3 O 0.0058(4) 0.3226(2) 0.78920(17) 0.0715(10) Uani 1 1 d . . . . .
O4 O 0.1144(5) 0.4155(4) 0.7522(3) 0.160(3) Uani 1 1 d . . . . .
N1 N 0.1810(2) 0.04709(18) 0.39128(16) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.9121(3) 0.02137(18) 0.36462(14) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.0597(3) 0.2103(2) 0.47444(19) 0.0381(9) Uani 1 1 d . . . . .
C2 C 0.0578(3) 0.2464(2) 0.54455(18) 0.0349(8) Uani 1 1 d . . . . .
C3 C 0.1471(3) 0.2955(2) 0.5652(2) 0.0424(9) Uani 1 1 d . . . . .
H3 H 0.206556 0.307385 0.534749 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1487(4) 0.3271(3) 0.6304(2) 0.0513(11) Uani 1 1 d . . . . .
H4 H 0.208553 0.361482 0.643586 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0644(4) 0.3088(2) 0.6759(2) 0.0481(11) Uani 1 1 d . . . . .
C6 C -0.0247(4) 0.2601(2) 0.6558(2) 0.0471(10) Uani 1 1 d . . . . .
H6 H -0.082966 0.247306 0.686859 0.056 Uiso 1 1 calc R U . . .
C7 C -0.0286(4) 0.2296(2) 0.58961(19) 0.0405(9) Uani 1 1 d . . . . .
H7 H -0.090500 0.197564 0.575728 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0654(5) 0.3489(4) 0.7447(3) 0.0725(15) Uani 1 1 d . . . . .
C9 C 0.2802(3) 0.0866(2) 0.3939(2) 0.0442(10) Uani 1 1 d . . . . .
H9 H 0.279669 0.143371 0.390339 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3828(3) 0.0479(2) 0.4017(2) 0.0445(10) Uani 1 1 d . . . . .
H10 H 0.450345 0.078351 0.403768 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3876(3) -0.0348(2) 0.40635(19) 0.0368(8) Uani 1 1 d . . . . .
C12 C 0.2850(3) -0.0759(2) 0.4028(2) 0.0463(10) Uani 1 1 d . . . . .
H12 H 0.283434 -0.132764 0.405515 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1854(3) -0.0331(2) 0.3954(2) 0.0427(9) Uani 1 1 d . . . . .
H13 H 0.116754 -0.062228 0.393064 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4994(3) -0.0785(3) 0.4128(2) 0.0441(10) Uani 1 1 d . . . . .
H14A H 0.493715 -0.118808 0.449285 0.053 Uiso 1 1 calc R U . . .
H14B H 0.558677 -0.039618 0.425494 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5338(3) -0.1207(2) 0.3471(2) 0.0463(10) Uani 1 1 d . . . . .
H15A H 0.535192 -0.080988 0.309982 0.056 Uiso 1 1 calc R U . . .
H15B H 0.476771 -0.161863 0.335769 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6511(3) -0.1612(2) 0.3524(3) 0.0516(11) Uani 1 1 d . . . . .
H16A H 0.653091 -0.195808 0.392981 0.062 Uiso 1 1 calc R U . . .
H16B H 0.663441 -0.195641 0.312431 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7452(3) -0.0996(2) 0.3568(2) 0.0394(9) Uani 1 1 d . . . . .
C18 C 0.7897(3) -0.0746(2) 0.4182(2) 0.0434(9) Uani 1 1 d . . . . .
H18 H 0.764268 -0.098603 0.458887 0.052 Uiso 1 1 calc R U . . .
C19 C 0.8711(3) -0.0147(2) 0.42046(19) 0.0387(9) Uani 1 1 d . . . . .
H19 H 0.899110 0.001550 0.463188 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8689(4) -0.0031(3) 0.3050(2) 0.0501(11) Uani 1 1 d . . . . .
H20 H 0.895528 0.021433 0.264772 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7875(4) -0.0625(3) 0.2999(2) 0.0545(12) Uani 1 1 d . . . . .
H21 H 0.760491 -0.077878 0.256710 0.065 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 O3 1.970(3) 8_565 ?
Zn1 O1 1.997(3) . ?
Zn1 N2 2.069(3) 1_455 ?
Zn1 N1 2.071(3) . ?
Zn1 C8 2.596(5) 8_565 ?
O1 C1 1.282(5) . ?
O2 C1 1.227(5) . ?
O3 C8 1.201(6) . ?
O4 C8 1.250(7) . ?
N1 C13 1.328(5) . ?
N1 C9 1.336(5) . ?
N2 C19 1.337(5) . ?
N2 C20 1.338(5) . ?
C1 C2 1.499(5) . ?
C2 C7 1.374(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.378(6) . ?
C5 C8 1.504(6) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C9 C10 1.373(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.385(5) . ?
C11 C14 1.503(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.535(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C21 1.368(6) . ?
C17 C18 1.376(6) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?

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
O3 Zn1 O1 118.04(14) 8_565 . ?
O3 Zn1 N2 103.30(14) 8_565 1_455 ?
O1 Zn1 N2 97.04(12) . 1_455 ?
O3 Zn1 N1 125.22(15) 8_565 . ?
O1 Zn1 N1 105.52(12) . . ?
N2 Zn1 N1 102.54(12) 1_455 . ?
O3 Zn1 C8 26.19(17) 8_565 8_565 ?
O1 Zn1 C8 142.56(17) . 8_565 ?
N2 Zn1 C8 102.61(16) 1_455 8_565 ?
N1 Zn1 C8 100.92(17) . 8_565 ?
C1 O1 Zn1 103.5(2) . . ?
C8 O3 Zn1 107.4(4) . 8_566 ?
C13 N1 C9 116.8(3) . . ?
C13 N1 Zn1 123.9(2) . . ?
C9 N1 Zn1 119.0(2) . . ?
C19 N2 C20 116.5(3) . . ?
C19 N2 Zn1 121.2(2) . 1_655 ?
C20 N2 Zn1 122.3(3) . 1_655 ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 120.3(4) . . ?
O1 C1 C2 116.8(4) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.4(4) . . ?
C3 C2 C1 119.3(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 C8 119.0(4) . . ?
C6 C5 C8 121.3(5) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 120.1(5) . . ?
O3 C8 C5 119.3(5) . . ?
O4 C8 C5 119.8(5) . . ?
O3 C8 Zn1 46.4(3) . 8_566 ?
O4 C8 Zn1 74.5(3) . 8_566 ?
C5 C8 Zn1 165.6(4) . 8_566 ?
N1 C9 C10 122.9(4) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C14 122.0(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 123.5(4) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C11 C14 C15 112.4(3) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.6(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.3(4) . . ?
C21 C17 C16 121.5(4) . . ?
C18 C17 C16 122.2(4) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 C18 123.0(4) . . ?
N2 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N2 C20 C21 122.8(4) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.9(4) . . ?
C17 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_1_260K
_database_code_depnum_ccdc_archive 'CCDC 1947067'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7522(19)
_cell_length_b                   16.5678(27)
_cell_length_c                   19.6125(31)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3818.71(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.316
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(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            50353
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3331
_reflns_number_gt                2757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+8.8046P] 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         3331
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 0.03399(4) 0.11200(2) 0.37093(2) 0.03517(15) Uani 1 1 d . . . . .
O1 O -0.0151(3) 0.15666(18) 0.46065(14) 0.0548(8) Uani 1 1 d . . . . .
O2 O 0.1346(3) 0.22991(18) 0.43382(15) 0.0589(8) Uani 1 1 d . . . . .
O3 O 0.0023(4) 0.3217(2) 0.78906(18) 0.0918(14) Uani 1 1 d . . . . .
O4 O 0.1153(6) 0.4087(5) 0.7550(3) 0.206(4) Uani 1 1 d . . . . .
N1 N 0.1810(3) 0.04687(18) 0.39108(16) 0.0380(7) Uani 1 1 d . . . . .
N2 N 0.9120(3) 0.02209(19) 0.36418(15) 0.0373(7) Uani 1 1 d . . . . .
C1 C 0.0601(4) 0.2102(2) 0.4742(2) 0.0444(10) Uani 1 1 d . . . . .
C2 C 0.0573(3) 0.2458(2) 0.54448(18) 0.0385(9) Uani 1 1 d . . . . .
C3 C 0.1465(4) 0.2938(2) 0.5659(2) 0.0480(10) Uani 1 1 d . . . . .
H3 H 0.206010 0.305191 0.536182 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1479(4) 0.3248(3) 0.6309(2) 0.0588(12) Uani 1 1 d . . . . .
H4 H 0.207256 0.358314 0.644361 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0629(4) 0.3069(3) 0.6761(2) 0.0549(12) Uani 1 1 d . . . . .
C6 C -0.0263(4) 0.2593(3) 0.6554(2) 0.0546(12) Uani 1 1 d . . . . .
H6 H -0.084508 0.246892 0.685771 0.066 Uiso 1 1 calc R U . . .
C7 C -0.0298(4) 0.2295(2) 0.5889(2) 0.0468(10) Uani 1 1 d . . . . .
H7 H -0.091303 0.198537 0.574647 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0624(6) 0.3455(4) 0.7452(3) 0.0860(18) Uani 1 1 d . . . . .
C9 C 0.2801(3) 0.0861(2) 0.3934(2) 0.0493(10) Uani 1 1 d . . . . .
H9 H 0.279701 0.142022 0.389747 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3826(3) 0.0475(2) 0.4008(2) 0.0506(11) Uani 1 1 d . . . . .
H10 H 0.449401 0.077550 0.402071 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3874(3) -0.0348(2) 0.4065(2) 0.0420(9) Uani 1 1 d . . . . .
C12 C 0.2848(3) -0.0754(2) 0.4034(2) 0.0519(11) Uani 1 1 d . . . . .
H12 H 0.283230 -0.131382 0.406385 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1854(3) -0.0330(2) 0.3958(2) 0.0479(10) Uani 1 1 d . . . . .
H13 H 0.117432 -0.061722 0.393910 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4992(3) -0.0778(3) 0.4129(2) 0.0503(11) Uani 1 1 d . . . . .
H14A H 0.493941 -0.117445 0.449091 0.060 Uiso 1 1 calc R U . . .
H14B H 0.557586 -0.039130 0.425402 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5337(3) -0.1197(3) 0.3473(3) 0.0531(11) Uani 1 1 d . . . . .
H15A H 0.534667 -0.080515 0.310520 0.064 Uiso 1 1 calc R U . . .
H15B H 0.477460 -0.160440 0.336161 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6513(3) -0.1597(3) 0.3524(3) 0.0596(13) Uani 1 1 d . . . . .
H16A H 0.653496 -0.194014 0.392477 0.072 Uiso 1 1 calc R U . . .
H16B H 0.663580 -0.193472 0.312705 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7452(3) -0.0978(2) 0.3570(2) 0.0447(10) Uani 1 1 d . . . . .
C18 C 0.7903(3) -0.0734(3) 0.4179(2) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.765687 -0.097257 0.458220 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8716(3) -0.0140(3) 0.4199(2) 0.0445(10) Uani 1 1 d . . . . .
H19 H 0.899807 0.001872 0.462157 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8682(4) -0.0017(3) 0.3049(2) 0.0561(11) Uani 1 1 d . . . . .
H20 H 0.894023 0.022791 0.265162 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7869(4) -0.0606(3) 0.3000(2) 0.0620(13) Uani 1 1 d . . . . .
H21 H 0.759597 -0.075468 0.257252 0.074 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 O3 1.981(4) 8_565 ?
Zn1 O1 1.994(3) . ?
Zn1 N2 2.072(3) 1_455 ?
Zn1 N1 2.075(3) . ?
Zn1 O4 2.489(7) 8_565 ?
Zn1 C8 2.586(6) 8_565 ?
O1 C1 1.280(5) . ?
O2 C1 1.224(5) . ?
O3 C8 1.181(7) . ?
O4 C8 1.233(9) . ?
N1 C13 1.328(5) . ?
N1 C9 1.335(5) . ?
N2 C20 1.330(5) . ?
N2 C19 1.333(5) . ?
C1 C2 1.500(5) . ?
C2 C7 1.371(6) . ?
C2 C3 1.381(5) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C5 C8 1.499(7) . ?
C6 C7 1.395(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.370(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 C14 1.499(5) . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.517(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.536(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.509(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.368(6) . ?
C17 C18 1.368(6) . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 117.08(16) 8_565 . ?
O3 Zn1 N2 102.51(15) 8_565 1_455 ?
O1 Zn1 N2 97.06(12) . 1_455 ?
O3 Zn1 N1 126.83(18) 8_565 . ?
O1 Zn1 N1 105.41(12) . . ?
N2 Zn1 N1 102.38(12) 1_455 . ?
O3 Zn1 O4 53.73(19) 8_565 8_565 ?
O1 Zn1 O4 165.4(2) . 8_565 ?
N2 Zn1 O4 96.2(2) 1_455 8_565 ?
N1 Zn1 O4 77.45(16) . 8_565 ?
O3 Zn1 C8 25.9(2) 8_565 8_565 ?
O1 Zn1 C8 141.1(2) . 8_565 ?
N2 Zn1 C8 102.94(16) 1_455 8_565 ?
N1 Zn1 C8 102.5(2) . 8_565 ?
O4 Zn1 C8 28.03(19) 8_565 8_565 ?
C1 O1 Zn1 103.9(3) . . ?
C8 O3 Zn1 107.0(4) . 8_566 ?
C8 O4 Zn1 80.4(5) . 8_566 ?
C13 N1 C9 116.7(3) . . ?
C13 N1 Zn1 124.3(3) . . ?
C9 N1 Zn1 118.7(3) . . ?
C20 N2 C19 116.5(3) . . ?
C20 N2 Zn1 122.4(3) . 1_655 ?
C19 N2 Zn1 121.1(3) . 1_655 ?
O2 C1 O1 123.0(4) . . ?
O2 C1 C2 120.3(4) . . ?
O1 C1 C2 116.6(4) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 121.5(4) . . ?
C3 C2 C1 119.3(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 C8 119.8(5) . . ?
C6 C5 C8 120.6(5) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 118.1(6) . . ?
O3 C8 C5 121.3(6) . . ?
O4 C8 C5 120.1(7) . . ?
O3 C8 Zn1 47.1(3) . 8_566 ?
O4 C8 Zn1 71.6(4) . 8_566 ?
C5 C8 Zn1 168.3(5) . 8_566 ?
N1 C9 C10 123.0(4) . . ?
N1 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 116.4(4) . . ?
C10 C11 C14 121.1(4) . . ?
C12 C11 C14 122.5(4) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C12 123.4(4) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 C15 112.4(4) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.5(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 111.6(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.2(4) . . ?
C21 C17 C16 121.3(4) . . ?
C18 C17 C16 122.4(4) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N2 C19 C18 123.1(4) . . ?
N2 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N2 C20 C21 122.9(4) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.9(4) . . ?
C17 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_1_200K
_database_code_depnum_ccdc_archive 'CCDC 1947064'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7438(17)
_cell_length_b                   16.4767(24)
_cell_length_c                   19.6295(29)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3798.29(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            50231
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.369
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3316
_reflns_number_gt                2806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+9.3618P] 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         3316
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.03340(3) 0.11162(2) 0.37162(2) 0.02899(15) Uani 1 1 d . . . . .
O1 O -0.0164(2) 0.15641(16) 0.46149(13) 0.0437(7) Uani 1 1 d . . . . .
O2 O 0.1332(3) 0.22988(16) 0.43350(13) 0.0469(7) Uani 1 1 d . . . . .
O3 O 0.0078(3) 0.32291(19) 0.78931(16) 0.0626(9) Uani 1 1 d . . . . .
O4 O 0.1131(5) 0.4195(4) 0.7502(3) 0.132(2) Uani 1 1 d . . . . .
N1 N 0.1809(2) 0.04742(17) 0.39131(15) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.9121(2) 0.02095(18) 0.36486(14) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.0594(3) 0.2102(2) 0.47443(19) 0.0357(8) Uani 1 1 d . . . . .
C2 C 0.0579(3) 0.2466(2) 0.54460(17) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.1475(3) 0.2963(2) 0.5648(2) 0.0388(9) Uani 1 1 d . . . . .
H3 H 0.207555 0.308170 0.533927 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1493(4) 0.3284(3) 0.6296(2) 0.0474(10) Uani 1 1 d . . . . .
H4 H 0.209316 0.363809 0.642641 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0651(4) 0.3097(2) 0.6757(2) 0.0444(10) Uani 1 1 d . . . . .
C6 C -0.0237(4) 0.2603(2) 0.6561(2) 0.0435(10) Uani 1 1 d . . . . .
H6 H -0.082115 0.247210 0.687683 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0280(3) 0.2295(2) 0.58993(19) 0.0376(8) Uani 1 1 d . . . . .
H7 H -0.090311 0.196593 0.576208 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0667(5) 0.3510(4) 0.7443(3) 0.0663(14) Uani 1 1 d . . . . .
C9 C 0.2806(3) 0.0868(2) 0.3942(2) 0.0403(9) Uani 1 1 d . . . . .
H9 H 0.280223 0.144311 0.390848 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3831(3) 0.0480(2) 0.4019(2) 0.0414(9) Uani 1 1 d . . . . .
H10 H 0.451334 0.078791 0.404196 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3876(3) -0.0349(2) 0.40624(19) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.2853(3) -0.0762(2) 0.4025(2) 0.0431(10) Uani 1 1 d . . . . .
H12 H 0.283827 -0.133719 0.405054 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1854(3) -0.0333(2) 0.3950(2) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.116096 -0.062798 0.392250 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4999(3) -0.0786(2) 0.4127(2) 0.0409(9) Uani 1 1 d . . . . .
H14A H 0.494535 -0.119144 0.449780 0.049 Uiso 1 1 calc R U . . .
H14B H 0.559845 -0.039091 0.425173 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5339(3) -0.1213(2) 0.3472(2) 0.0422(9) Uani 1 1 d . . . . .
H15A H 0.535414 -0.081258 0.309604 0.051 Uiso 1 1 calc R U . . .
H15B H 0.475933 -0.162803 0.335979 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6510(3) -0.1622(2) 0.3526(3) 0.0480(10) Uani 1 1 d . . . . .
H16A H 0.652877 -0.197220 0.393541 0.058 Uiso 1 1 calc R U . . .
H16B H 0.663332 -0.197129 0.312184 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7453(3) -0.1003(2) 0.3569(2) 0.0371(8) Uani 1 1 d . . . . .
C18 C 0.7895(3) -0.0751(2) 0.4185(2) 0.0402(9) Uani 1 1 d . . . . .
H18 H 0.763660 -0.099267 0.459575 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8709(3) -0.0150(2) 0.42065(19) 0.0363(8) Uani 1 1 d . . . . .
H19 H 0.899020 0.001640 0.463816 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8696(4) -0.0038(3) 0.3052(2) 0.0463(10) Uani 1 1 d . . . . .
H20 H 0.896911 0.020877 0.264602 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7881(4) -0.0634(3) 0.2999(2) 0.0496(11) Uani 1 1 d . . . . .
H21 H 0.761137 -0.079158 0.256173 0.059 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 O3 1.966(3) 8_565 ?
Zn1 O1 2.000(3) . ?
Zn1 N1 2.067(3) . ?
Zn1 N2 2.069(3) 1_455 ?
O1 C1 1.281(5) . ?
O2 C1 1.226(5) . ?
O3 C8 1.213(6) . ?
O4 C8 1.259(7) . ?
N1 C13 1.333(5) . ?
N1 C9 1.339(5) . ?
N2 C19 1.336(5) . ?
N2 C20 1.337(5) . ?
C1 C2 1.503(5) . ?
C2 C7 1.374(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.375(6) . ?
C5 C6 1.376(6) . ?
C5 C8 1.510(6) . ?
C6 C7 1.395(6) . ?
C9 C10 1.371(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.383(5) . ?
C11 C14 1.508(5) . ?
C12 C13 1.376(5) . ?
C14 C15 1.518(6) . ?
C15 C16 1.535(5) . ?
C16 C17 1.507(5) . ?
C17 C21 1.371(6) . ?
C17 C18 1.379(5) . ?
C18 C19 1.376(5) . ?
C20 C21 1.375(6) . ?

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
O3 Zn1 O1 118.54(13) 8_565 . ?
O3 Zn1 N1 124.26(14) 8_565 . ?
O1 Zn1 N1 105.61(11) . . ?
O3 Zn1 N2 103.78(13) 8_565 1_455 ?
O1 Zn1 N2 96.98(11) . 1_455 ?
N1 Zn1 N2 102.71(11) . 1_455 ?
C1 O1 Zn1 103.1(2) . . ?
C8 O3 Zn1 107.6(3) . 8_566 ?
C13 N1 C9 116.5(3) . . ?
C13 N1 Zn1 123.6(2) . . ?
C9 N1 Zn1 119.5(2) . . ?
C19 N2 C20 116.6(3) . . ?
C19 N2 Zn1 121.1(2) . 1_655 ?
C20 N2 Zn1 122.2(3) . 1_655 ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 C2 116.8(3) . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C8 118.5(4) . . ?
C6 C5 C8 121.7(4) . . ?
C5 C6 C7 120.2(4) . . ?
C2 C7 C6 120.1(4) . . ?
O3 C8 O4 121.5(5) . . ?
O3 C8 C5 118.1(5) . . ?
O4 C8 C5 119.4(5) . . ?
N1 C9 C10 123.1(3) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C14 121.1(3) . . ?
C12 C11 C14 122.0(3) . . ?
C13 C12 C11 119.6(3) . . ?
N1 C13 C12 123.5(3) . . ?
C11 C14 C15 112.3(3) . . ?
C14 C15 C16 112.4(3) . . ?
C17 C16 C15 111.4(3) . . ?
C21 C17 C18 116.3(4) . . ?
C21 C17 C16 121.5(4) . . ?
C18 C17 C16 122.1(4) . . ?
C19 C18 C17 120.4(4) . . ?
N2 C19 C18 123.0(3) . . ?
N2 C20 C21 122.9(4) . . ?
C17 C21 C20 120.7(4) . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_1_120K
_database_code_depnum_ccdc_archive 'CCDC 1947060'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7441(32)
_cell_length_b                   16.3205(45)
_cell_length_c                   19.6453(54)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3765.41(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            50637
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             3303
_reflns_number_gt                2914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+6.7063P] 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         3303
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.03278(3) 0.11059(2) 0.37229(2) 0.01876(11) Uani 1 1 d . . . . .
O1 O -0.01634(17) 0.15568(12) 0.46220(10) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.13276(18) 0.23059(12) 0.43283(10) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.01195(19) 0.32399(12) 0.79008(10) 0.0320(5) Uani 1 1 d . . . . .
O4 O 0.1098(2) 0.42747(16) 0.74680(13) 0.0546(7) Uani 1 1 d . . . . .
N1 N 0.18201(19) 0.04802(13) 0.39023(11) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.91254(19) 0.01843(14) 0.36589(11) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.0601(2) 0.21044(15) 0.47455(14) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.0595(2) 0.24810(15) 0.54448(13) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.1479(2) 0.30021(17) 0.56334(14) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.206823 0.312577 0.531820 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1501(2) 0.33392(19) 0.62773(14) 0.0290(6) Uani 1 1 d . . . . .
H4 H 0.209056 0.371043 0.639815 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0669(3) 0.31397(17) 0.67489(14) 0.0274(6) Uani 1 1 d . . . . .
C6 C -0.0202(2) 0.26077(17) 0.65689(14) 0.0268(6) Uani 1 1 d . . . . .
H6 H -0.076571 0.246019 0.689310 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0245(2) 0.22911(16) 0.59130(14) 0.0248(6) Uani 1 1 d . . . . .
H7 H -0.085630 0.194206 0.578481 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0658(3) 0.3576(2) 0.74270(16) 0.0354(7) Uani 1 1 d . . . . .
C9 C 0.2807(2) 0.08820(17) 0.39523(15) 0.0271(6) Uani 1 1 d . . . . .
H9 H 0.279999 0.146363 0.393340 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3836(2) 0.04874(17) 0.40300(15) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.451687 0.079824 0.406732 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3882(2) -0.03532(16) 0.40538(14) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.2861(2) -0.07729(17) 0.39969(16) 0.0290(7) Uani 1 1 d . . . . .
H12 H 0.284997 -0.135474 0.400872 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1859(2) -0.03371(17) 0.39226(16) 0.0282(6) Uani 1 1 d . . . . .
H13 H 0.116517 -0.063322 0.388430 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5003(2) -0.07946(17) 0.41231(15) 0.0252(6) Uani 1 1 d . . . . .
H14A H 0.494835 -0.119677 0.449891 0.030 Uiso 1 1 calc R U . . .
H14B H 0.560313 -0.039373 0.424350 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5347(2) -0.12403(18) 0.34707(16) 0.0274(6) Uani 1 1 d . . . . .
H15A H 0.537472 -0.084241 0.309070 0.033 Uiso 1 1 calc R U . . .
H15B H 0.476324 -0.165703 0.335972 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6510(2) -0.16603(17) 0.35379(17) 0.0304(7) Uani 1 1 d . . . . .
H16A H 0.651536 -0.200695 0.395145 0.036 Uiso 1 1 calc R U . . .
H16B H 0.663760 -0.202009 0.313947 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7461(2) -0.10401(17) 0.35822(15) 0.0245(6) Uani 1 1 d . . . . .
C18 C 0.7879(2) -0.07672(17) 0.42004(15) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.760404 -0.099929 0.461228 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8693(2) -0.01606(17) 0.42204(14) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.895859 0.002125 0.465141 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8729(3) -0.00876(19) 0.30588(15) 0.0307(7) Uani 1 1 d . . . . .
H20 H 0.902642 0.014473 0.265252 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7913(3) -0.06880(19) 0.30073(15) 0.0323(7) Uani 1 1 d . . . . .
H21 H 0.765890 -0.086057 0.257107 0.039 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 O3 1.952(2) 8_565 ?
Zn1 O1 1.999(2) . ?
Zn1 N1 2.059(2) . ?
Zn1 N2 2.067(2) 1_455 ?
O1 C1 1.290(3) . ?
O2 C1 1.228(3) . ?
O3 C8 1.252(4) . ?
O4 C8 1.255(4) . ?
N1 C13 1.335(4) . ?
N1 C9 1.336(4) . ?
N2 C19 1.339(3) . ?
N2 C20 1.343(4) . ?
C1 C2 1.505(4) . ?
C2 C7 1.385(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 C8 1.510(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 C14 1.507(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.509(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.374(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 119.59(9) 8_565 . ?
O3 Zn1 N1 121.32(9) 8_565 . ?
O1 Zn1 N1 106.09(9) . . ?
O3 Zn1 N2 105.20(9) 8_565 1_455 ?
O1 Zn1 N2 97.15(8) . 1_455 ?
N1 Zn1 N2 103.36(9) . 1_455 ?
C1 O1 Zn1 102.74(17) . . ?
C8 O3 Zn1 108.20(19) . 8_566 ?
C13 N1 C9 117.3(2) . . ?
C13 N1 Zn1 121.97(19) . . ?
C9 N1 Zn1 120.54(18) . . ?
C19 N2 C20 116.9(2) . . ?
C19 N2 Zn1 121.01(18) . 1_655 ?
C20 N2 Zn1 122.04(19) . 1_655 ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 116.9(2) . . ?
C7 C2 C3 119.5(2) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 119.3(2) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C8 119.0(3) . . ?
C6 C5 C8 120.9(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 123.9(3) . . ?
O3 C8 C5 117.0(3) . . ?
O4 C8 C5 118.8(3) . . ?
N1 C9 C10 122.7(3) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 117.2(3) . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C14 121.8(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 123.1(3) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C11 C14 C15 112.5(2) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.1(2) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.3(2) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.7(3) . . ?
C21 C17 C16 121.3(3) . . ?
C18 C17 C16 121.9(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 C18 122.8(3) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C21 122.8(3) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.5(3) . . ?
C17 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066

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

data_1_180K
_database_code_depnum_ccdc_archive 'CCDC 1947063'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7422(17)
_cell_length_b                   16.4398(24)
_cell_length_c                   19.6352(28)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3790.37(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.326
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(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            50128
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             3319
_reflns_number_gt                2833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+9.9366P] 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         3319
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.03320(3) 0.11147(2) 0.37185(2) 0.02625(14) Uani 1 1 d . . . . .
O1 O -0.0167(2) 0.15627(16) 0.46174(13) 0.0396(6) Uani 1 1 d . . . . .
O2 O 0.1329(2) 0.23006(15) 0.43335(13) 0.0422(7) Uani 1 1 d . . . . .
O3 O 0.0087(3) 0.32335(18) 0.78962(14) 0.0532(8) Uani 1 1 d . . . . .
O4 O 0.1123(4) 0.4219(3) 0.7492(2) 0.1082(17) Uani 1 1 d . . . . .
N1 N 0.1812(2) 0.04762(17) 0.39112(15) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.9122(2) 0.02034(18) 0.36505(14) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.0594(3) 0.2103(2) 0.47447(18) 0.0327(8) Uani 1 1 d . . . . .
C2 C 0.0584(3) 0.2471(2) 0.54459(17) 0.0303(8) Uani 1 1 d . . . . .
C3 C 0.1477(3) 0.2974(2) 0.56446(19) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.207189 0.309660 0.533330 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1498(3) 0.3296(3) 0.6294(2) 0.0420(9) Uani 1 1 d . . . . .
H4 H 0.209867 0.365089 0.642375 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0655(4) 0.3107(2) 0.67557(19) 0.0398(9) Uani 1 1 d . . . . .
C6 C -0.0228(3) 0.2605(2) 0.65644(19) 0.0381(9) Uani 1 1 d . . . . .
H6 H -0.080827 0.247062 0.688223 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0271(3) 0.2296(2) 0.59056(18) 0.0344(8) Uani 1 1 d . . . . .
H7 H -0.089160 0.196178 0.577128 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0664(4) 0.3526(3) 0.7442(2) 0.0583(12) Uani 1 1 d . . . . .
C9 C 0.2806(3) 0.0873(2) 0.3946(2) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.280142 0.144947 0.391731 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3830(3) 0.0482(2) 0.4021(2) 0.0379(9) Uani 1 1 d . . . . .
H10 H 0.451177 0.079147 0.404695 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3879(3) -0.0349(2) 0.40597(18) 0.0321(8) Uani 1 1 d . . . . .
C12 C 0.2854(3) -0.0764(2) 0.4019(2) 0.0393(9) Uani 1 1 d . . . . .
H12 H 0.283954 -0.134161 0.404168 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1855(3) -0.0333(2) 0.3945(2) 0.0362(8) Uani 1 1 d . . . . .
H13 H 0.116023 -0.062720 0.391764 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5000(3) -0.0789(2) 0.4124(2) 0.0360(8) Uani 1 1 d . . . . .
H14A H 0.494407 -0.119429 0.449609 0.043 Uiso 1 1 calc R U . . .
H14B H 0.560057 -0.039396 0.424879 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5339(3) -0.1220(2) 0.3469(2) 0.0386(9) Uani 1 1 d . . . . .
H15A H 0.535743 -0.082023 0.309233 0.046 Uiso 1 1 calc R U . . .
H15B H 0.475781 -0.163545 0.335703 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6511(3) -0.1633(2) 0.3526(2) 0.0432(10) Uani 1 1 d . . . . .
H16A H 0.652562 -0.198320 0.393670 0.052 Uiso 1 1 calc R U . . .
H16B H 0.663641 -0.198400 0.312355 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7454(3) -0.1012(2) 0.35720(19) 0.0341(8) Uani 1 1 d . . . . .
C18 C 0.7892(3) -0.0755(2) 0.41868(19) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.762970 -0.099575 0.459780 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8704(3) -0.0153(2) 0.42105(18) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.898090 0.001755 0.464230 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8706(3) -0.0048(3) 0.30526(19) 0.0427(9) Uani 1 1 d . . . . .
H20 H 0.898522 0.019587 0.264709 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7890(3) -0.0646(3) 0.3000(2) 0.0450(10) Uani 1 1 d . . . . .
H21 H 0.762643 -0.080763 0.256325 0.054 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 O3 1.959(3) 8_565 ?
Zn1 O1 2.000(3) . ?
Zn1 N1 2.065(3) . ?
Zn1 N2 2.069(3) 1_455 ?
O1 C1 1.284(4) . ?
O2 C1 1.226(4) . ?
O3 C8 1.219(6) . ?
O4 C8 1.265(6) . ?
N1 C13 1.332(5) . ?
N1 C9 1.338(4) . ?
N2 C20 1.337(5) . ?
N2 C19 1.339(4) . ?
C1 C2 1.504(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(6) . ?
C5 C8 1.513(6) . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 C14 1.507(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.522(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.538(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.510(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.373(6) . ?
C17 C18 1.378(5) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 118.87(12) 8_565 . ?
O3 Zn1 N1 123.55(13) 8_565 . ?
O1 Zn1 N1 105.78(11) . . ?
O3 Zn1 N2 103.99(12) 8_565 1_455 ?
O1 Zn1 N2 97.04(11) . 1_455 ?
N1 Zn1 N2 102.82(11) . 1_455 ?
C1 O1 Zn1 102.9(2) . . ?
C8 O3 Zn1 107.8(3) . 8_566 ?
C13 N1 C9 116.8(3) . . ?
C13 N1 Zn1 123.2(2) . . ?
C9 N1 Zn1 119.7(2) . . ?
C20 N2 C19 116.9(3) . . ?
C20 N2 Zn1 122.1(2) . 1_655 ?
C19 N2 Zn1 121.0(2) . 1_655 ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 116.8(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C8 121.4(4) . . ?
C4 C5 C8 118.5(4) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 122.3(4) . . ?
O3 C8 C5 117.9(4) . . ?
O4 C8 C5 118.9(4) . . ?
N1 C9 C10 122.8(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C14 121.4(3) . . ?
C12 C11 C14 121.8(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 123.5(3) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 C15 112.4(3) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.2(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.2(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.3(3) . . ?
C21 C17 C16 121.5(4) . . ?
C18 C17 C16 122.2(4) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 C18 122.7(3) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C21 122.7(4) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.8(4) . . ?
C17 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_1_240K
_database_code_depnum_ccdc_archive 'CCDC 1947066'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7500(18)
_cell_length_b                   16.5402(25)
_cell_length_c                   19.6170(30)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3812.51(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.318
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(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            50233
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3334
_reflns_number_gt                2756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+9.4531P] 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         3334
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.03380(4) 0.11187(2) 0.37115(2) 0.03377(15) Uani 1 1 d . . . . .
O1 O -0.0156(3) 0.15662(18) 0.46086(14) 0.0523(7) Uani 1 1 d . . . . .
O2 O 0.1342(3) 0.22991(17) 0.43375(14) 0.0553(8) Uani 1 1 d . . . . .
O3 O 0.0039(4) 0.3222(2) 0.78900(17) 0.0809(12) Uani 1 1 d . . . . .
O4 O 0.1153(6) 0.4114(5) 0.7540(3) 0.190(4) Uani 1 1 d . . . . .
N1 N 0.1808(3) 0.04702(18) 0.39116(16) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.9121(3) 0.02174(19) 0.36438(15) 0.0362(7) Uani 1 1 d . . . . .
C1 C 0.0597(4) 0.2101(2) 0.4741(2) 0.0414(9) Uani 1 1 d . . . . .
C2 C 0.0573(3) 0.2460(2) 0.54453(18) 0.0371(9) Uani 1 1 d . . . . .
C3 C 0.1468(3) 0.2945(2) 0.5655(2) 0.0460(10) Uani 1 1 d . . . . .
H3 H 0.206762 0.305973 0.535251 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1483(4) 0.3259(3) 0.6307(2) 0.0560(12) Uani 1 1 d . . . . .
H4 H 0.208200 0.360077 0.644011 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0636(4) 0.3081(3) 0.6760(2) 0.0519(11) Uani 1 1 d . . . . .
C6 C -0.0258(4) 0.2594(3) 0.6556(2) 0.0513(11) Uani 1 1 d . . . . .
H6 H -0.084276 0.246578 0.686433 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0293(4) 0.2296(2) 0.5893(2) 0.0443(9) Uani 1 1 d . . . . .
H7 H -0.091417 0.197889 0.575195 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0640(6) 0.3473(4) 0.7450(3) 0.0793(17) Uani 1 1 d . . . . .
C9 C 0.2801(3) 0.0864(2) 0.3937(2) 0.0471(10) Uani 1 1 d . . . . .
H9 H 0.279608 0.143047 0.390159 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3827(3) 0.0477(2) 0.4011(2) 0.0486(10) Uani 1 1 d . . . . .
H10 H 0.450244 0.078087 0.402577 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3876(3) -0.0348(2) 0.4064(2) 0.0403(9) Uani 1 1 d . . . . .
C12 C 0.2849(3) -0.0758(2) 0.4032(2) 0.0499(11) Uani 1 1 d . . . . .
H12 H 0.283321 -0.132490 0.406146 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1853(3) -0.0332(2) 0.3956(2) 0.0466(10) Uani 1 1 d . . . . .
H13 H 0.116690 -0.062261 0.393511 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4994(3) -0.0781(3) 0.4129(2) 0.0480(10) Uani 1 1 d . . . . .
H14A H 0.493993 -0.118204 0.449464 0.058 Uiso 1 1 calc R U . . .
H14B H 0.558487 -0.039023 0.425527 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5339(3) -0.1202(3) 0.3472(3) 0.0501(11) Uani 1 1 d . . . . .
H15A H 0.534910 -0.080582 0.310023 0.060 Uiso 1 1 calc R U . . .
H15B H 0.477065 -0.161435 0.335975 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6514(3) -0.1602(3) 0.3524(3) 0.0564(12) Uani 1 1 d . . . . .
H16A H 0.653602 -0.194924 0.392880 0.068 Uiso 1 1 calc R U . . .
H16B H 0.663848 -0.194498 0.312312 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7451(3) -0.0987(2) 0.3569(2) 0.0430(9) Uani 1 1 d . . . . .
C18 C 0.7899(3) -0.0738(3) 0.4180(2) 0.0478(10) Uani 1 1 d . . . . .
H18 H 0.764648 -0.097803 0.458771 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8714(3) -0.0143(2) 0.4203(2) 0.0423(9) Uani 1 1 d . . . . .
H19 H 0.899739 0.001835 0.462959 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8687(4) -0.0025(3) 0.3049(2) 0.0535(11) Uani 1 1 d . . . . .
H20 H 0.895426 0.021850 0.264669 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7871(4) -0.0613(3) 0.2997(2) 0.0587(12) Uani 1 1 d . . . . .
H21 H 0.759451 -0.076153 0.256470 0.070 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 O3 1.977(3) 8_565 ?
Zn1 O1 1.996(3) . ?
Zn1 N2 2.070(3) 1_455 ?
Zn1 N1 2.070(3) . ?
Zn1 C8 2.590(5) 8_565 ?
O1 C1 1.278(5) . ?
O2 C1 1.224(5) . ?
O3 C8 1.191(7) . ?
O4 C8 1.232(8) . ?
N1 C13 1.330(5) . ?
N1 C9 1.337(5) . ?
N2 C19 1.336(5) . ?
N2 C20 1.336(5) . ?
C1 C2 1.505(5) . ?
C2 C7 1.372(6) . ?
C2 C3 1.386(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(6) . ?
C5 C8 1.500(7) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.385(5) . ?
C11 C14 1.502(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.535(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.502(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.373(6) . ?
C17 C21 1.374(6) . ?
C18 C19 1.375(6) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?

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
O3 Zn1 O1 117.56(15) 8_565 . ?
O3 Zn1 N2 102.84(14) 8_565 1_455 ?
O1 Zn1 N2 97.05(12) . 1_455 ?
O3 Zn1 N1 126.03(17) 8_565 . ?
O1 Zn1 N1 105.53(12) . . ?
N2 Zn1 N1 102.42(12) 1_455 . ?
O3 Zn1 C8 26.06(19) 8_565 8_565 ?
O1 Zn1 C8 141.83(18) . 8_565 ?
N2 Zn1 C8 102.77(16) 1_455 8_565 ?
N1 Zn1 C8 101.64(18) . 8_565 ?
C1 O1 Zn1 103.5(3) . . ?
C8 O3 Zn1 107.1(4) . 8_566 ?
C13 N1 C9 116.6(3) . . ?
C13 N1 Zn1 124.2(3) . . ?
C9 N1 Zn1 118.9(3) . . ?
C19 N2 C20 116.5(3) . . ?
C19 N2 Zn1 121.1(3) . 1_655 ?
C20 N2 Zn1 122.5(3) . 1_655 ?
O2 C1 O1 123.3(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 116.5(4) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 121.7(4) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C8 119.4(5) . . ?
C6 C5 C8 121.1(5) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 119.1(6) . . ?
O3 C8 C5 120.1(6) . . ?
O4 C8 C5 120.2(6) . . ?
O3 C8 Zn1 46.8(3) . 8_566 ?
O4 C8 Zn1 72.9(4) . 8_566 ?
C5 C8 Zn1 166.9(5) . 8_566 ?
N1 C9 C10 122.9(4) . . ?
N1 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 116.6(4) . . ?
C10 C11 C14 121.1(4) . . ?
C12 C11 C14 122.2(4) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 123.6(4) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C11 C14 C15 112.3(3) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C21 116.2(4) . . ?
C18 C17 C16 122.4(4) . . ?
C21 C17 C16 121.4(4) . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 122.9(4) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C21 123.1(4) . . ?
N2 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C17 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C17 C21 H21 119.7 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.066

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

data_2_120K
_database_code_depnum_ccdc_archive 'CCDC 1947070'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3037(4)
_cell_length_b                   21.5270(10)
_cell_length_c                   9.4220(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.043(1)
_cell_angle_gamma                90
_cell_volume                     1592.05(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40167
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2863
_reflns_number_gt                1750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         2863
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.35884(9) 0.50039(4) 0.60577(7) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.3368(6) 0.5891(2) 0.5930(4) 0.0342(12) Uani 1 1 d . . . . .
O2 O 0.3976(6) 0.5851(2) 0.8394(5) 0.0367(13) Uani 1 1 d . . . . .
O3 O 0.2449(5) 0.47355(19) 0.3952(4) 0.0260(11) Uani 1 1 d . . . . .
O4 O 0.4071(5) 0.5281(2) 0.2924(4) 0.0260(11) Uani 1 1 d . . . . .
O5 O 0.454609 0.737280 0.239369 0.208(8) Uiso 0.5 1 d . . P A -1
N1 N 0.2319(6) 0.4456(2) 0.7034(5) 0.0235(13) Uani 1 1 d . . . . .
N2 N 0.684529 0.718740 0.435869 0.19(2) Uiso 0.5 1 d . . P A -1
C1 C 0.3657(8) 0.6155(3) 0.7239(7) 0.0295(17) Uani 1 1 d . . . . .
C2 C 0.3628(8) 0.6845(3) 0.7245(6) 0.0253(16) Uani 1 1 d . . . . .
C3 C 0.3752(8) 0.7176(3) 0.8551(6) 0.0319(18) Uani 1 1 d . . . . .
H3 H 0.383685 0.695785 0.944873 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3534(8) 0.7177(3) 0.5931(6) 0.0291(17) Uani 1 1 d . . . . .
H4 H 0.346999 0.695815 0.503918 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2712(7) 0.5004(3) 0.2855(6) 0.0243(14) Uani 1 1 d . . . . .
C6 C 0.1306(7) 0.5001(3) 0.1375(6) 0.0225(14) Uani 1 1 d . . . . .
C7 C 0.1480(8) 0.5345(3) 0.0173(6) 0.0246(16) Uani 1 1 d . . . . .
H7 H 0.248617 0.557907 0.029417 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0178(8) 0.4658(3) 0.1195(6) 0.0224(16) Uani 1 1 d . . . . .
H8 H -0.029413 0.442533 0.201297 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3071(8) 0.4265(3) 0.8478(6) 0.0266(16) Uani 1 1 d . . . . .
H9 H 0.415547 0.442997 0.903239 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2331(9) 0.3848(3) 0.9160(7) 0.0348(18) Uani 1 1 d . . . . .
H10 H 0.291065 0.372065 1.016265 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0740(10) 0.3609(3) 0.8396(8) 0.0353(18) Uani 1 1 d . . . . .
C12 C -0.0048(9) 0.3813(3) 0.6942(7) 0.0360(19) Uani 1 1 d . . . . .
H12 H -0.115816 0.366922 0.639063 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0775(8) 0.4225(3) 0.6294(7) 0.0277(17) Uani 1 1 d . . . . .
H13 H 0.022674 0.434922 0.528385 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0046(11) 0.3104(4) 0.9042(9) 0.057(2) Uani 1 1 d . . . . .
H14A H -0.130456 0.312969 0.864344 0.068 Uiso 1 1 calc R U . . .
H14B H 0.032339 0.313629 1.015022 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0573(17) 0.250000 0.8567(12) 0.065(4) Uani 1 2 d S T P . .
H15A H 0.024004 0.249999 0.745768 0.078 Uiso 1 2 calc R U P . .
H15B H 0.183340 0.250000 0.896362 0.078 Uiso 1 2 calc R U P . .
C16 C 0.544580 0.695460 0.318530 0.114(8) Uiso 0.5 1 d . . P A -1
H16 H 0.521057 0.652411 0.301376 0.137 Uiso 0.5 1 calc R U P A -1
C17 C 0.771910 0.693730 0.581570 0.103(8) Uiso 0.5 1 d . . P A -1
H17A H 0.744026 0.718335 0.657923 0.155 Uiso 0.5 1 calc R U P A -1
H17B H 0.895082 0.695172 0.600304 0.155 Uiso 0.5 1 calc R U P A -1
H17C H 0.736417 0.650569 0.586186 0.155 Uiso 0.5 1 calc R U P A -1
C18 C 0.706479 0.783569 0.453030 0.095(12) Uiso 0.5 1 d . . P A -1
H18A H 0.596618 0.803176 0.442300 0.142 Uiso 0.5 1 calc R U P A -1
H18B H 0.750948 0.799779 0.375958 0.142 Uiso 0.5 1 calc R U P A -1
H18C H 0.787129 0.792816 0.552758 0.142 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.919(4) . ?
Zn1 O4 1.964(4) 3_666 ?
Zn1 O3 1.985(4) . ?
Zn1 N1 1.995(5) . ?
O1 C1 1.307(7) . ?
O2 C1 1.222(7) . ?
O3 C5 1.264(7) . ?
O4 C5 1.259(7) . ?
O5 C16 1.24951(4) . ?
N1 C13 1.340(7) . ?
N1 C9 1.362(7) . ?
N2 C16 1.40909(4) . ?
N2 C18 1.40988(7) . ?
N2 C17 1.43210(5) . ?
C1 C2 1.486(9) . ?
C2 C3 1.397(8) . ?
C2 C4 1.409(8) . ?
C3 C3 1.394(12) 4_575 ?
C3 H3 0.9500 . ?
C4 C4 1.390(12) 4_575 ?
C4 H4 0.9500 . ?
C5 C6 1.498(7) . ?
C6 C7 1.399(8) . ?
C6 C8 1.400(8) . ?
C7 C8 1.386(7) 3_565 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.362(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 C14 1.495(10) . ?
C12 C13 1.378(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.519(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 113.61(18) . 3_666 ?
O1 Zn1 O3 102.85(17) . . ?
O4 Zn1 O3 118.06(18) 3_666 . ?
O1 Zn1 N1 124.3(2) . . ?
O4 Zn1 N1 100.20(19) 3_666 . ?
O3 Zn1 N1 97.89(18) . . ?
C1 O1 Zn1 112.8(4) . . ?
C5 O3 Zn1 122.1(4) . . ?
C5 O4 Zn1 127.2(4) . 3_666 ?
C13 N1 C9 117.2(6) . . ?
C13 N1 Zn1 122.7(4) . . ?
C9 N1 Zn1 120.0(4) . . ?
C16 N2 C18 118.992(1) . . ?
C16 N2 C17 130.436(2) . . ?
C18 N2 C17 104.838(2) . . ?
O2 C1 O1 121.9(7) . . ?
O2 C1 C2 122.1(6) . . ?
O1 C1 C2 116.0(6) . . ?
C3 C2 C4 118.8(6) . . ?
C3 C2 C1 121.1(6) . . ?
C4 C2 C1 120.1(6) . . ?
C3 C3 C2 120.7(4) 4_575 . ?
C3 C3 H3 119.6 4_575 . ?
C2 C3 H3 119.6 . . ?
C4 C4 C2 120.5(4) 4_575 . ?
C4 C4 H4 119.7 4_575 . ?
C2 C4 H4 119.7 . . ?
O4 C5 O3 124.5(5) . . ?
O4 C5 C6 117.6(5) . . ?
O3 C5 C6 117.9(5) . . ?
C7 C6 C8 120.0(5) . . ?
C7 C6 C5 119.7(6) . . ?
C8 C6 C5 120.2(5) . . ?
C8 C7 C6 119.7(6) 3_565 . ?
C8 C7 H7 120.2 3_565 . ?
C6 C7 H7 120.2 . . ?
C7 C8 C6 120.3(5) 3_565 . ?
C7 C8 H8 119.9 3_565 . ?
C6 C8 H8 119.9 . . ?
N1 C9 C10 122.7(6) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.2(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 117.4(7) . . ?
C10 C11 C14 122.0(7) . . ?
C12 C11 C14 120.4(7) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C12 122.5(6) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 C15 105.5(7) . . ?
C11 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C11 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 117.8(10) 4_565 . ?
C14 C15 H15A 107.8 4_565 . ?
C14 C15 H15A 107.8 . . ?
C14 C15 H15B 107.8 4_565 . ?
C14 C15 H15B 107.8 . . ?
H15A C15 H15B 107.2 . . ?
O5 C16 N2 113.049(3) . . ?
O5 C16 H16 123.5 . . ?
N2 C16 H16 123.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_2_200K
_database_code_depnum_ccdc_archive 'CCDC 1947074'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3674(3)
_cell_length_b                   21.5772(8)
_cell_length_c                   9.4332(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.423(1)
_cell_angle_gamma                90
_cell_volume                     1606.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.551
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29209
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2881
_reflns_number_gt                2777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+5.0539P] 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         2881
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.35967(3) 0.49894(2) 0.10657(3) 0.02689(8) Uani 1 1 d . . . . .
O1 O 0.3372(3) 0.41017(9) 0.0930(2) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.3922(3) 0.41440(10) 0.3384(2) 0.0491(6) Uani 1 1 d . . . . .
O3 O 0.5924(2) 0.52689(10) 0.20873(19) 0.0335(5) Uani 1 1 d . . . . .
O4 O 0.7535(2) 0.47409(9) 0.10478(18) 0.0321(5) Uani 1 1 d . . . . .
O5 O 0.440310 0.270909 -0.275591 0.198(5) Uiso 0.5 1 d . . P A -1
N1 N 0.2352(3) 0.55424(11) 0.2047(2) 0.0284(5) Uani 1 1 d . . . . .
N2 N 0.690181 0.274380 -0.043531 0.115(3) Uiso 0.5 1 d . . P A -1
C1 C 0.3632(3) 0.38454(14) 0.2224(3) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.3593(3) 0.31499(14) 0.2227(3) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.3469(4) 0.28205(14) 0.0914(3) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.338334 0.303908 0.001777 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3719(4) 0.28230(15) 0.3533(3) 0.0412(8) Uani 1 1 d . . . . .
H4 H 0.380469 0.304181 0.442929 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7281(3) 0.50001(12) 0.2148(3) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.8690(3) 0.49983(12) 0.3626(3) 0.0260(6) Uani 1 1 d . . . . .
C7 C 1.0153(3) 0.46566(12) 0.3807(3) 0.0264(6) Uani 1 1 d . . . . .
H7 H 1.025630 0.442107 0.299072 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8538(3) 0.53420(13) 0.4827(3) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.753807 0.557479 0.470874 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0801(3) 0.57668(14) 0.1304(3) 0.0350(7) Uani 1 1 d . . . . .
H9 H 0.024651 0.563623 0.029823 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0018(4) 0.61778(14) 0.1943(3) 0.0398(8) Uani 1 1 d . . . . .
H10 H -0.112484 0.631891 0.138758 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0777(4) 0.63853(14) 0.3396(3) 0.0401(7) Uani 1 1 d . . . . .
C12 C 0.2372(4) 0.61470(14) 0.4164(3) 0.0385(7) Uani 1 1 d . . . . .
H12 H 0.295510 0.627492 0.516736 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3107(3) 0.57277(14) 0.3479(3) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.418543 0.556180 0.403377 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0021(4) 0.68972(15) 0.4044(4) 0.0504(8) Uani 1 1 d . . . . .
H14A H 0.041316 0.687155 0.515464 0.060 Uiso 1 1 calc R U . . .
H14B H -0.123229 0.687442 0.366028 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0639(7) 0.750000 0.3529(6) 0.0585(14) Uani 1 2 d S T P . .
H15A H 0.189381 0.750000 0.390506 0.070 Uiso 1 2 calc R U P . .
H15B H 0.026976 0.750000 0.241731 0.070 Uiso 1 2 calc R U P . .
C16 C 0.556220 0.290030 -0.172339 0.122(4) Uiso 0.5 1 d . . P A -1
H16 H 0.557402 0.333827 -0.182235 0.146 Uiso 0.5 1 calc R U P A -1
C17 C 0.763210 0.312550 0.083710 0.125(4) Uiso 0.5 1 d . . P A -1
H17A H 0.727401 0.355557 0.058377 0.187 Uiso 0.5 1 calc R U P A -1
H17B H 0.887004 0.309967 0.114424 0.187 Uiso 0.5 1 calc R U P A -1
H17C H 0.725774 0.298545 0.166400 0.187 Uiso 0.5 1 calc R U P A -1
C18 C 0.716169 0.209419 -0.031310 0.264(13) Uiso 0.5 1 d . . P A -1
H18A H 0.607148 0.188140 -0.073771 0.397 Uiso 0.5 1 calc R U P A -1
H18B H 0.767588 0.198082 0.074797 0.397 Uiso 0.5 1 calc R U P A -1
H18C H 0.791743 0.197117 -0.086505 0.397 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.925(2) . ?
Zn1 O3 1.9588(17) . ?
Zn1 O4 1.9885(16) 3_665 ?
Zn1 N1 2.001(2) . ?
O1 C1 1.291(3) . ?
O2 C1 1.223(3) . ?
O3 C5 1.259(3) . ?
O4 C5 1.258(3) . ?
O5 C16 1.19635(3) . ?
N1 C9 1.344(3) . ?
N1 C13 1.348(3) . ?
N2 C16 1.39321(4) . ?
N2 C17 1.41584(3) . ?
N2 C18 1.41724(5) . ?
C1 C2 1.501(4) . ?
C2 C4 1.393(4) . ?
C2 C3 1.401(4) . ?
C3 C3 1.383(6) 4_565 ?
C3 H3 0.9500 . ?
C4 C4 1.394(6) 4_565 ?
C4 H4 0.9500 . ?
C5 C6 1.497(3) . ?
C6 C7 1.390(4) . ?
C6 C8 1.395(4) . ?
C7 C8 1.386(3) 3_766 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C14 1.500(4) . ?
C12 C13 1.371(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.537(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 O3 113.46(9) . . ?
O1 Zn1 O4 102.77(8) . 3_665 ?
O3 Zn1 O4 117.85(8) . 3_665 ?
O1 Zn1 N1 124.75(10) . . ?
O3 Zn1 N1 100.02(8) . . ?
O4 Zn1 N1 98.16(8) 3_665 . ?
C1 O1 Zn1 112.40(18) . . ?
C5 O3 Zn1 127.92(17) . . ?
C5 O4 Zn1 122.86(16) . 3_665 ?
C9 N1 C13 117.7(2) . . ?
C9 N1 Zn1 122.32(18) . . ?
C13 N1 Zn1 119.89(18) . . ?
C16 N2 C17 126.415(2) . . ?
C16 N2 C18 111.6 . . ?
C17 N2 C18 119.673(1) . . ?
O2 C1 O1 122.8(3) . . ?
O2 C1 C2 121.6(3) . . ?
O1 C1 C2 115.6(2) . . ?
C4 C2 C3 119.1(3) . . ?
C4 C2 C1 120.8(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C3 C2 120.48(17) 4_565 . ?
C3 C3 H3 119.8 4_565 . ?
C2 C3 H3 119.8 . . ?
C2 C4 C4 120.41(17) . 4_565 ?
C2 C4 H4 119.8 . . ?
C4 C4 H4 119.8 4_565 . ?
O4 C5 O3 124.3(2) . . ?
O4 C5 C6 118.1(2) . . ?
O3 C5 C6 117.6(2) . . ?
C7 C6 C8 119.8(2) . . ?
C7 C6 C5 120.3(2) . . ?
C8 C6 C5 119.9(2) . . ?
C8 C7 C6 120.3(2) 3_766 . ?
C8 C7 H7 119.9 3_766 . ?
C6 C7 H7 119.9 . . ?
C7 C8 C6 119.9(2) 3_766 . ?
C7 C8 H8 120.0 3_766 . ?
C6 C8 H8 120.0 . . ?
N1 C9 C10 122.6(2) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C14 120.8(3) . . ?
C12 C11 C14 121.5(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 122.3(2) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C11 C14 C15 105.2(3) . . ?
C11 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C11 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.6(4) 4_575 . ?
C14 C15 H15A 108.4 4_575 . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 4_575 . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
O5 C16 N2 145.666(1) . . ?
O5 C16 H16 107.2 . . ?
N2 C16 H16 107.2 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_1_160K
_database_code_depnum_ccdc_archive 'CCDC 1947062'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7573(12)
_cell_length_b                   16.4228(17)
_cell_length_c                   19.6413(21)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3792.50(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(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            55211
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             3320
_reflns_number_gt                3035
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+8.6198P] 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         3320
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.03291(3) 0.11119(2) 0.37215(2) 0.02435(14) Uani 1 1 d . . . . .
O1 O -0.0168(2) 0.15627(14) 0.46190(11) 0.0358(5) Uani 1 1 d . . . . .
O2 O 0.1326(2) 0.22997(14) 0.43344(11) 0.0390(6) Uani 1 1 d . . . . .
O3 O 0.0094(3) 0.32387(16) 0.78983(13) 0.0482(7) Uani 1 1 d . . . . .
O4 O 0.1123(4) 0.4237(3) 0.74868(19) 0.0955(14) Uani 1 1 d . . . . .
N1 N 0.1814(2) 0.04729(15) 0.39131(13) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.9120(2) 0.02002(16) 0.36526(12) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.0593(3) 0.21016(18) 0.47478(16) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.0582(3) 0.24734(18) 0.54460(15) 0.0279(6) Uani 1 1 d . . . . .
C3 C 0.1475(3) 0.2979(2) 0.56448(17) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.206963 0.309880 0.533289 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1501(3) 0.3307(2) 0.62906(18) 0.0403(8) Uani 1 1 d . . . . .
H4 H 0.209965 0.366431 0.641732 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0657(3) 0.3115(2) 0.67551(17) 0.0374(8) Uani 1 1 d . . . . .
C6 C -0.0226(3) 0.2607(2) 0.65658(17) 0.0358(8) Uani 1 1 d . . . . .
H6 H -0.080048 0.246948 0.688563 0.043 Uiso 1 1 calc R U . . .
C7 C -0.0273(3) 0.22973(19) 0.59066(16) 0.0321(7) Uani 1 1 d . . . . .
H7 H -0.089370 0.196366 0.577296 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0662(4) 0.3540(3) 0.7441(2) 0.0549(10) Uani 1 1 d . . . . .
C9 C 0.2805(3) 0.0872(2) 0.39486(18) 0.0340(7) Uani 1 1 d . . . . .
H9 H 0.279819 0.144939 0.392003 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3834(3) 0.0481(2) 0.40250(18) 0.0352(7) Uani 1 1 d . . . . .
H10 H 0.451550 0.079030 0.405304 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3879(3) -0.03521(19) 0.40605(16) 0.0295(7) Uani 1 1 d . . . . .
C12 C 0.2855(3) -0.0769(2) 0.40177(19) 0.0377(8) Uani 1 1 d . . . . .
H12 H 0.284152 -0.134707 0.403789 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1854(3) -0.0335(2) 0.39452(19) 0.0362(8) Uani 1 1 d . . . . .
H13 H 0.115951 -0.062979 0.391699 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5001(3) -0.0791(2) 0.41244(18) 0.0335(7) Uani 1 1 d . . . . .
H14A H 0.494941 -0.119464 0.449745 0.040 Uiso 1 1 calc R U . . .
H14B H 0.560069 -0.039354 0.424581 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5337(3) -0.1226(2) 0.3468(2) 0.0365(8) Uani 1 1 d . . . . .
H15A H 0.535321 -0.082717 0.309003 0.044 Uiso 1 1 calc R U . . .
H15B H 0.475644 -0.164242 0.335823 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6509(3) -0.1639(2) 0.3525(2) 0.0405(8) Uani 1 1 d . . . . .
H16A H 0.652385 -0.199044 0.393431 0.049 Uiso 1 1 calc R U . . .
H16B H 0.663506 -0.198916 0.312158 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7453(3) -0.10190(19) 0.35718(18) 0.0321(7) Uani 1 1 d . . . . .
C18 C 0.7891(3) -0.0763(2) 0.41882(17) 0.0345(7) Uani 1 1 d . . . . .
H18 H 0.763151 -0.100401 0.459940 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8704(3) -0.0158(2) 0.42087(16) 0.0309(7) Uani 1 1 d . . . . .
H19 H 0.898063 0.001219 0.464030 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8705(3) -0.0054(2) 0.30531(17) 0.0401(8) Uani 1 1 d . . . . .
H20 H 0.898829 0.018776 0.264768 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7886(3) -0.0651(2) 0.30001(18) 0.0429(9) Uani 1 1 d . . . . .
H21 H 0.761902 -0.081011 0.256341 0.052 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 O3 1.957(3) 8_565 ?
Zn1 O1 1.999(2) . ?
Zn1 N2 2.069(3) 1_455 ?
Zn1 N1 2.071(3) . ?
O1 C1 1.284(4) . ?
O2 C1 1.228(4) . ?
O3 C8 1.224(5) . ?
O4 C8 1.270(5) . ?
N1 C13 1.330(4) . ?
N1 C9 1.339(4) . ?
N2 C19 1.334(4) . ?
N2 C20 1.341(4) . ?
C1 C2 1.501(4) . ?
C2 C7 1.382(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 C8 1.517(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C14 1.509(4) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.526(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.540(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.509(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.373(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 119.04(11) 8_565 . ?
O3 Zn1 N2 104.08(11) 8_565 1_455 ?
O1 Zn1 N2 97.16(10) . 1_455 ?
O3 Zn1 N1 123.06(11) 8_565 . ?
O1 Zn1 N1 105.89(10) . . ?
N2 Zn1 N1 102.96(10) 1_455 . ?
C1 O1 Zn1 103.0(2) . . ?
C8 O3 Zn1 108.0(3) . 8_566 ?
C13 N1 C9 117.1(3) . . ?
C13 N1 Zn1 123.0(2) . . ?
C9 N1 Zn1 119.7(2) . . ?
C19 N2 C20 116.6(3) . . ?
C19 N2 Zn1 121.2(2) . 1_655 ?
C20 N2 Zn1 122.2(2) . 1_655 ?
O2 C1 O1 122.8(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 117.0(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C8 121.3(3) . . ?
C4 C5 C8 118.6(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 123.0(4) . . ?
O3 C8 C5 117.7(4) . . ?
O4 C8 C5 118.6(4) . . ?
N1 C9 C10 122.8(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 C14 121.0(3) . . ?
C12 C11 C14 121.9(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 123.3(3) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C11 C14 C15 112.3(3) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.1(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.4(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.4(3) . . ?
C21 C17 C16 121.3(3) . . ?
C18 C17 C16 122.2(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N2 C19 C18 123.2(3) . . ?
N2 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N2 C20 C21 122.8(3) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C17 C21 C20 120.7(3) . . ?
C17 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_2_160K
_database_code_depnum_ccdc_archive 'CCDC 1947072'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3338(2)
_cell_length_b                   21.5667(5)
_cell_length_c                   9.4299(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.248(1)
_cell_angle_gamma                90
_cell_volume                     1600.12(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.93

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.557
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49288
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_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             2887
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+6.1363P] 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         2887
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_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 0.35933(4) 0.50093(2) 0.60622(3) 0.02357(8) Uani 1 1 d . . . . .
O1 O 0.3378(3) 0.58976(10) 0.5930(2) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.3947(3) 0.58557(11) 0.8391(2) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.2460(2) 0.47401(10) 0.39488(19) 0.0276(5) Uani 1 1 d . . . . .
O4 O 0.4079(2) 0.52733(10) 0.2917(2) 0.0282(5) Uani 1 1 d . . . . .
O5 O 0.439360 0.741301 0.223560 0.245(6) Uiso 0.5 1 d . . P A -1
N1 N 0.2339(3) 0.44581(11) 0.7043(2) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.680620 0.728520 0.442889 0.113(4) Uiso 0.5 1 d . . P A -1
C1 C 0.3646(4) 0.61553(14) 0.7225(3) 0.0308(7) Uani 1 1 d . . . . .
C2 C 0.3620(4) 0.68492(14) 0.7235(3) 0.0290(7) Uani 1 1 d . . . . .
C3 C 0.3741(4) 0.71779(15) 0.8542(3) 0.0360(8) Uani 1 1 d . . . . .
H3 H 0.382489 0.695938 0.943799 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3493(4) 0.71814(15) 0.5921(3) 0.0340(8) Uani 1 1 d . . . . .
H4 H 0.340576 0.696338 0.502311 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2719(3) 0.50018(12) 0.2855(3) 0.0234(6) Uani 1 1 d . . . . .
C6 C 0.1309(3) 0.49996(12) 0.1374(3) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.1472(3) 0.53431(13) 0.0172(3) 0.0244(6) Uani 1 1 d . . . . .
H7 H 0.247638 0.557488 0.028887 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0161(3) 0.46559(13) 0.1190(3) 0.0234(6) Uani 1 1 d . . . . .
H8 H -0.026529 0.441905 0.200446 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3093(4) 0.42728(14) 0.8475(3) 0.0290(7) Uani 1 1 d . . . . .
H9 H 0.417663 0.443766 0.902616 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2350(4) 0.38537(15) 0.9165(3) 0.0349(8) Uani 1 1 d . . . . .
H10 H 0.293054 0.372682 1.016865 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0757(4) 0.36167(14) 0.8399(3) 0.0351(7) Uani 1 1 d . . . . .
C12 C -0.0039(4) 0.38217(15) 0.6941(3) 0.0351(8) Uani 1 1 d . . . . .
H12 H -0.114768 0.367907 0.638694 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0784(3) 0.42327(14) 0.6301(3) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.023226 0.436219 0.529477 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0000(4) 0.31023(16) 0.9042(4) 0.0446(9) Uani 1 1 d . . . . .
H14A H -0.125699 0.312546 0.866103 0.054 Uiso 1 1 calc R U . . .
H14B H 0.039131 0.312653 1.015194 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0615(7) 0.250000 0.8526(6) 0.0484(13) Uani 1 2 d S T P . .
H15A H 0.024134 0.250000 0.741432 0.058 Uiso 1 2 calc R U P . .
H15B H 0.187313 0.250000 0.889506 0.058 Uiso 1 2 calc R U P . .
C16 C 0.544909 0.710110 0.315620 0.127(5) Uiso 0.5 1 d . . P A -1
H16 H 0.534218 0.666621 0.299198 0.152 Uiso 0.5 1 calc R U P A -1
C17 C 0.792700 0.697050 0.568841 0.121(5) Uiso 0.5 1 d . . P A -1
H17A H 0.743252 0.656989 0.580962 0.182 Uiso 0.5 1 calc R U P A -1
H17B H 0.810332 0.722144 0.659361 0.182 Uiso 0.5 1 calc R U P A -1
H17C H 0.901945 0.690277 0.553212 0.182 Uiso 0.5 1 calc R U P A -1
C18 C 0.698791 0.793620 0.450049 0.158(7) Uiso 0.5 1 d . . P A -1
H18A H 0.789396 0.805840 0.410840 0.237 Uiso 0.5 1 calc R U P A -1
H18B H 0.727899 0.807238 0.554657 0.237 Uiso 0.5 1 calc R U P A -1
H18C H 0.591694 0.812985 0.389623 0.237 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.924(2) . ?
Zn1 O4 1.9572(18) 3_666 ?
Zn1 O3 1.9899(17) . ?
Zn1 N1 2.000(2) . ?
O1 C1 1.292(4) . ?
O2 C1 1.228(4) . ?
O3 C5 1.255(3) . ?
O4 C5 1.260(3) . ?
O5 C16 1.215078(18) . ?
N1 C13 1.344(3) . ?
N1 C9 1.348(3) . ?
N2 C16 1.40790(3) . ?
N2 C18 1.41136(3) . ?
N2 C17 1.41856(3) . ?
C1 C2 1.497(4) . ?
C2 C3 1.396(4) . ?
C2 C4 1.405(4) . ?
C3 C3 1.389(7) 4_575 ?
C3 H3 0.9500 . ?
C4 C4 1.374(6) 4_575 ?
C4 H4 0.9500 . ?
C5 C6 1.500(3) . ?
C6 C8 1.393(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.385(3) 3_565 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C14 1.499(5) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.533(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 113.46(9) . 3_666 ?
O1 Zn1 O3 102.84(8) . . ?
O4 Zn1 O3 117.90(8) 3_666 . ?
O1 Zn1 N1 124.74(10) . . ?
O4 Zn1 N1 99.90(9) 3_666 . ?
O3 Zn1 N1 98.17(8) . . ?
C1 O1 Zn1 112.57(18) . . ?
C5 O3 Zn1 122.57(17) . . ?
C5 O4 Zn1 127.49(18) . 3_666 ?
C13 N1 C9 117.7(3) . . ?
C13 N1 Zn1 122.37(18) . . ?
C9 N1 Zn1 119.81(19) . . ?
C16 N2 C18 111.389(1) . . ?
C16 N2 C17 134.504(2) . . ?
C18 N2 C17 113.907(2) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 121.3(3) . . ?
O1 C1 C2 116.0(2) . . ?
C3 C2 C4 118.8(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C2 C1 120.1(3) . . ?
C3 C3 C2 120.52(18) 4_575 . ?
C3 C3 H3 119.7 4_575 . ?
C2 C3 H3 119.7 . . ?
C4 C4 C2 120.67(18) 4_575 . ?
C4 C4 H4 119.7 4_575 . ?
C2 C4 H4 119.7 . . ?
O3 C5 O4 124.5(2) . . ?
O3 C5 C6 118.0(2) . . ?
O4 C5 C6 117.4(2) . . ?
C8 C6 C7 119.8(2) . . ?
C8 C6 C5 120.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C7 C6 119.7(2) 3_565 . ?
C8 C7 H7 120.1 3_565 . ?
C6 C7 H7 120.1 . . ?
C7 C8 C6 120.5(2) 3_565 . ?
C7 C8 H8 119.8 3_565 . ?
C6 C8 H8 119.8 . . ?
N1 C9 C10 122.3(3) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C14 120.6(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 122.6(3) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 C15 105.6(3) . . ?
C11 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C11 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C14 115.8(4) 4_565 . ?
C14 C15 H15A 108.3 4_565 . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 4_565 . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
O5 C16 N2 129.926(1) . . ?
O5 C16 H16 115.0 . . ?
N2 C16 H16 115.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_2_140K
_database_code_depnum_ccdc_archive 'CCDC 1947071'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3268(3)
_cell_length_b                   21.5993(12)
_cell_length_c                   9.4395(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.159(1)
_cell_angle_gamma                90
_cell_volume                     1603.69(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.554
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58775
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2881
_reflns_number_gt                2586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+7.3173P] 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         2881
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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 0.35917(6) 0.50084(2) 0.60603(5) 0.02207(17) Uani 1 1 d . . . . .
O1 O 0.3379(4) 0.58972(15) 0.5928(3) 0.0328(7) Uani 1 1 d . . . . .
O2 O 0.3959(4) 0.58548(16) 0.8396(3) 0.0374(8) Uani 1 1 d . . . . .
O3 O 0.2453(4) 0.47389(14) 0.3950(3) 0.0261(7) Uani 1 1 d . . . . .
O4 O 0.4075(3) 0.52763(15) 0.2918(3) 0.0264(7) Uani 1 1 d . . . . .
O5 O 0.454609 0.739949 0.239619 0.207(7) Uiso 0.5 1 d . . P A -1
N1 N 0.2331(4) 0.44595(17) 0.7043(4) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.691901 0.717310 0.452729 0.17(3) Uiso 0.5 1 d . . P A -1
C1 C 0.3654(5) 0.6155(2) 0.7228(5) 0.0284(10) Uani 1 1 d . . . . .
C2 C 0.3629(5) 0.6849(2) 0.7235(5) 0.0263(9) Uani 1 1 d . . . . .
C3 C 0.3757(6) 0.7176(2) 0.8546(5) 0.0323(10) Uani 1 1 d . . . . .
H3 H 0.384481 0.695750 0.944101 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3504(6) 0.7179(2) 0.5922(5) 0.0306(10) Uani 1 1 d . . . . .
H4 H 0.341890 0.696054 0.502691 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2715(5) 0.50028(19) 0.2853(4) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.1307(5) 0.5000(2) 0.1375(4) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.1472(5) 0.5343(2) 0.0175(4) 0.0227(9) Uani 1 1 d . . . . .
H7 H 0.247690 0.557507 0.029485 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0165(5) 0.4655(2) 0.1192(4) 0.0213(9) Uani 1 1 d . . . . .
H8 H -0.027338 0.441933 0.200517 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3086(5) 0.4273(2) 0.8473(4) 0.0268(9) Uani 1 1 d . . . . .
H9 H 0.417107 0.443747 0.902135 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2347(6) 0.3855(2) 0.9166(5) 0.0326(10) Uani 1 1 d . . . . .
H10 H 0.292748 0.372941 1.016861 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0747(6) 0.3617(2) 0.8398(5) 0.0332(10) Uani 1 1 d . . . . .
C12 C -0.0049(6) 0.3822(2) 0.6942(5) 0.0324(10) Uani 1 1 d . . . . .
H12 H -0.115880 0.368044 0.639004 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0778(5) 0.4232(2) 0.6300(5) 0.0278(10) Uani 1 1 d . . . . .
H13 H 0.023022 0.435979 0.529299 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0019(7) 0.3102(2) 0.9039(6) 0.0415(12) Uani 1 1 d . . . . .
H14A H -0.127624 0.312435 0.865191 0.050 Uiso 1 1 calc R U . . .
H14B H 0.036327 0.312746 1.014725 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0612(11) 0.250000 0.8528(9) 0.0460(19) Uani 1 2 d S T P . .
H15A H 0.187011 0.250000 0.890794 0.055 Uiso 1 2 calc R U P . .
H15B H 0.025225 0.250000 0.741840 0.055 Uiso 1 2 calc R U P . .
C16 C 0.554609 0.702559 0.321521 0.101(6) Uiso 0.5 1 d . . P A -1
H16 H 0.538265 0.660100 0.294342 0.121 Uiso 0.5 1 calc R U P A -1
C17 C 0.773629 0.690930 0.593890 0.096(6) Uiso 0.5 1 d . . P A -1
H17A H 0.739831 0.647436 0.593073 0.144 Uiso 0.5 1 calc R U P A -1
H17B H 0.741081 0.713446 0.670424 0.144 Uiso 0.5 1 calc R U P A -1
H17C H 0.897067 0.693481 0.616783 0.144 Uiso 0.5 1 calc R U P A -1
C18 C 0.691901 0.782689 0.452729 0.109(19) Uiso 0.5 1 d . . P A -1
H18A H 0.715906 0.797813 0.363863 0.163 Uiso 0.5 1 calc R U P A -1
H18B H 0.779482 0.797813 0.543315 0.163 Uiso 0.5 1 calc R U P A -1
H18C H 0.580316 0.797813 0.451010 0.163 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.928(3) . ?
Zn1 O4 1.963(3) 3_666 ?
Zn1 O3 1.991(3) . ?
Zn1 N1 2.002(3) . ?
O1 C1 1.298(5) . ?
O2 C1 1.231(5) . ?
O3 C5 1.262(5) . ?
O4 C5 1.261(5) . ?
O5 C16 1.23317(5) . ?
N1 C13 1.345(5) . ?
N1 C9 1.350(5) . ?
N2 C17 1.40289(10) . ?
N2 C18 1.41214(9) . ?
N2 C16 1.41881(8) . ?
C1 C2 1.500(7) . ?
C2 C3 1.398(6) . ?
C2 C4 1.403(6) . ?
C3 C3 1.399(10) 4_575 ?
C3 H3 0.9500 . ?
C4 C4 1.388(9) 4_575 ?
C4 H4 0.9500 . ?
C5 C6 1.499(5) . ?
C6 C8 1.395(6) . ?
C6 C7 1.398(6) . ?
C7 C8 1.389(5) 3_565 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(7) . ?
C11 C14 1.504(7) . ?
C12 C13 1.379(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.539(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 113.50(13) . 3_666 ?
O1 Zn1 O3 102.87(12) . . ?
O4 Zn1 O3 118.00(13) 3_666 . ?
O1 Zn1 N1 124.67(15) . . ?
O4 Zn1 N1 99.87(13) 3_666 . ?
O3 Zn1 N1 98.09(13) . . ?
C1 O1 Zn1 112.4(3) . . ?
C5 O3 Zn1 122.4(3) . . ?
C5 O4 Zn1 127.3(3) . 3_666 ?
C13 N1 C9 117.7(4) . . ?
C13 N1 Zn1 122.3(3) . . ?
C9 N1 Zn1 119.8(3) . . ?
C17 N2 C18 113.963(2) . . ?
C17 N2 C16 137.617(3) . . ?
C18 N2 C16 102.977(1) . . ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 115.7(4) . . ?
C3 C2 C4 119.1(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C2 C1 120.1(4) . . ?
C2 C3 C3 120.4(3) . 4_575 ?
C2 C3 H3 119.8 . . ?
C3 C3 H3 119.8 4_575 . ?
C4 C4 C2 120.5(3) 4_575 . ?
C4 C4 H4 119.7 4_575 . ?
C2 C4 H4 119.7 . . ?
O4 C5 O3 124.5(4) . . ?
O4 C5 C6 117.6(4) . . ?
O3 C5 C6 118.0(4) . . ?
C8 C6 C7 119.9(4) . . ?
C8 C6 C5 120.3(4) . . ?
C7 C6 C5 119.8(4) . . ?
C8 C7 C6 120.0(4) 3_565 . ?
C8 C7 H7 120.0 3_565 . ?
C6 C7 H7 120.0 . . ?
C7 C8 C6 120.2(4) 3_565 . ?
C7 C8 H8 119.9 3_565 . ?
C6 C8 H8 119.9 . . ?
N1 C9 C10 122.5(4) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 C14 120.4(5) . . ?
C10 C11 C14 121.6(5) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 122.6(4) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 C15 105.4(4) . . ?
C11 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C11 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.4(6) . 4_565 ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 4_565 . ?
C14 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 4_565 . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 125.806(4) . . ?
O5 C16 H16 117.1 . . ?
N2 C16 H16 117.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_2_220K
_database_code_depnum_ccdc_archive 'CCDC 1947075'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3866(3)
_cell_length_b                   21.5854(8)
_cell_length_c                   9.4357(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.511(1)
_cell_angle_gamma                90
_cell_volume                     1610.04(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.09

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29119
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2890
_reflns_number_gt                2788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+5.0688P] 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         2890
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.028
_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 0.14014(4) 0.50116(2) 0.89322(3) 0.02864(8) Uani 1 1 d . . . . .
O1 O 0.1635(3) 0.58985(10) 0.9072(2) 0.0447(6) Uani 1 1 d . . . . .
O2 O 0.1087(3) 0.58567(11) 0.6620(2) 0.0534(7) Uani 1 1 d . . . . .
O3 O 0.2530(2) 0.47414(9) 1.10451(18) 0.0343(5) Uani 1 1 d . . . . .
O4 O 0.0923(2) 0.52657(10) 1.2095(2) 0.0356(5) Uani 1 1 d . . . . .
O5 O 0.047960 0.736669 1.266911 0.255(6) Uiso 0.5 1 d . . P A -1
N1 N 0.2642(3) 0.44579(11) 0.7952(2) 0.0302(5) Uani 1 1 d . . . . .
N2 N -0.190650 0.725961 1.041382 0.127(4) Uiso 0.5 1 d . . P A -1
C1 C 0.1382(4) 0.61559(14) 0.7782(3) 0.0380(7) Uani 1 1 d . . . . .
C2 C 0.1419(3) 0.68502(14) 0.7777(3) 0.0357(7) Uani 1 1 d . . . . .
C3 C 0.1299(4) 0.71786(15) 0.6472(3) 0.0444(8) Uani 1 1 d . . . . .
H3 H 0.121749 0.696260 0.558584 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1536(4) 0.71796(14) 0.9087(3) 0.0417(8) Uani 1 1 d . . . . .
H4 H 0.161475 0.696356 0.997321 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2276(3) 0.50002(12) 1.2148(3) 0.0286(6) Uani 1 1 d . . . . .
C6 C 0.3692(3) 0.49988(12) 1.3627(3) 0.0279(6) Uani 1 1 d . . . . .
C7 C 0.3542(3) 0.53406(13) 1.4827(3) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.255237 0.556931 1.471188 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5149(3) 0.46566(13) 1.3808(3) 0.0282(6) Uani 1 1 d . . . . .
H8 H 0.524749 0.442222 1.300134 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1887(3) 0.42702(14) 0.6523(3) 0.0348(7) Uani 1 1 d . . . . .
H9 H 0.081833 0.443264 0.597601 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2617(4) 0.38511(14) 0.5834(3) 0.0413(8) Uani 1 1 d . . . . .
H10 H 0.203673 0.372369 0.484306 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4209(4) 0.36156(14) 0.6598(3) 0.0417(7) Uani 1 1 d . . . . .
C12 C 0.5006(4) 0.38215(15) 0.8051(3) 0.0422(8) Uani 1 1 d . . . . .
H12 H 0.609932 0.368139 0.859999 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4187(3) 0.42340(14) 0.8694(3) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.473525 0.436261 0.969012 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4969(4) 0.31014(15) 0.5958(4) 0.0547(9) Uani 1 1 d . . . . .
H14A H 0.620694 0.312480 0.634179 0.066 Uiso 1 1 calc R U . . .
H14B H 0.458456 0.312547 0.485810 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4356(7) 0.250000 0.6470(6) 0.0628(14) Uani 1 2 d S T P . .
H15A H 0.311648 0.250000 0.609890 0.075 Uiso 1 2 calc R U P . .
H15B H 0.472339 0.250000 0.757146 0.075 Uiso 1 2 calc R U P . .
C16 C -0.067811 0.709760 1.178169 0.143(5) Uiso 0.5 1 d . . P A -1
H16 H -0.078474 0.668671 1.206774 0.171 Uiso 0.5 1 calc R U P A -1
C17 C -0.270130 0.691570 0.909320 0.128(5) Uiso 0.5 1 d . . P A -1
H17A H -0.229088 0.649229 0.923380 0.192 Uiso 0.5 1 calc R U P A -1
H17B H -0.244350 0.710047 0.825786 0.192 Uiso 0.5 1 calc R U P A -1
H17C H -0.391559 0.691807 0.888061 0.192 Uiso 0.5 1 calc R U P A -1
C18 C -0.211670 0.790340 1.045380 0.278(14) Uiso 0.5 1 d . . P A -1
H18A H -0.268666 0.805524 0.944308 0.416 Uiso 0.5 1 calc R U P A -1
H18B H -0.101797 0.810024 1.086211 0.416 Uiso 0.5 1 calc R U P A -1
H18C H -0.279080 0.799988 1.108384 0.416 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.924(2) . ?
Zn1 O4 1.9587(18) 3_567 ?
Zn1 O3 1.9876(17) . ?
Zn1 N1 2.002(2) . ?
O1 C1 1.289(4) . ?
O2 C1 1.225(4) . ?
O3 C5 1.260(3) . ?
O4 C5 1.257(3) . ?
O5 C16 1.19923(3) . ?
N1 C13 1.341(3) . ?
N1 C9 1.346(3) . ?
N2 C16 1.40046(3) . ?
N2 C18 1.40289(3) . ?
N2 C17 1.41184(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.395(4) . ?
C2 C4 1.401(4) . ?
C3 C3 1.388(6) 4_575 ?
C3 H3 0.9400 . ?
C4 C4 1.383(6) 4_575 ?
C4 H4 0.9400 . ?
C5 C6 1.501(3) . ?
C6 C8 1.389(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.385(3) 3_668 ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.383(4) . ?
C11 C14 1.504(5) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.533(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9400 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?

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 113.55(9) . 3_567 ?
O1 Zn1 O3 102.69(8) . . ?
O4 Zn1 O3 117.93(8) 3_567 . ?
O1 Zn1 N1 124.66(10) . . ?
O4 Zn1 N1 100.03(8) 3_567 . ?
O3 Zn1 N1 98.13(8) . . ?
C1 O1 Zn1 112.52(18) . . ?
C5 O3 Zn1 122.88(17) . . ?
C5 O4 Zn1 128.06(18) . 3_567 ?
C13 N1 C9 117.6(2) . . ?
C13 N1 Zn1 122.32(18) . . ?
C9 N1 Zn1 119.94(18) . . ?
C16 N2 C18 106.435(1) . . ?
C16 N2 C17 131.856(1) . . ?
C18 N2 C17 121.201(1) . . ?
O2 C1 O1 122.6(3) . . ?
O2 C1 C2 121.5(3) . . ?
O1 C1 C2 115.9(2) . . ?
C3 C2 C4 119.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C2 C1 120.0(3) . . ?
C3 C3 C2 120.54(18) 4_575 . ?
C3 C3 H3 119.7 4_575 . ?
C2 C3 H3 119.7 . . ?
C4 C4 C2 120.50(18) 4_575 . ?
C4 C4 H4 119.7 4_575 . ?
C2 C4 H4 119.7 . . ?
O4 C5 O3 124.6(2) . . ?
O4 C5 C6 117.5(2) . . ?
O3 C5 C6 117.9(2) . . ?
C8 C6 C7 119.8(2) . . ?
C8 C6 C5 120.4(2) . . ?
C7 C6 C5 119.8(2) . . ?
C8 C7 C6 120.0(2) 3_668 . ?
C8 C7 H7 120.0 3_668 . ?
C6 C7 H7 120.0 . . ?
C7 C8 C6 120.2(2) 3_668 . ?
C7 C8 H8 119.9 3_668 . ?
C6 C8 H8 119.9 . . ?
N1 C9 C10 122.5(2) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C14 120.4(3) . . ?
C10 C11 C14 121.8(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 122.6(2) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 C15 105.5(3) . . ?
C11 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C11 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.8(5) . 4_565 ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 4_565 . ?
C14 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 4_565 . ?
H15A C15 H15B 107.4 . . ?
O5 C16 N2 134.217(2) . . ?
O5 C16 H16 112.9 . . ?
N2 C16 H16 112.9 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_2_180K
_database_code_depnum_ccdc_archive 'CCDC 1947073'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.3498(3)
_cell_length_b                   21.5720(8)
_cell_length_c                   9.4328(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.338(1)
_cell_angle_gamma                90
_cell_volume                     1603.20(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.554
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29346
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2886
_reflns_number_gt                2792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+5.2768P] 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         2886
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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 0.14055(5) 0.49903(2) 0.89366(4) 0.02524(17) Uani 1 1 d . . . . .
O1 O 0.1627(4) 0.41010(14) 0.9070(3) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.1060(4) 0.41455(15) 0.6610(3) 0.0450(8) Uani 1 1 d . . . . .
O3 O -0.0926(3) 0.52709(14) 0.7914(3) 0.0302(6) Uani 1 1 d . . . . .
O4 O -0.2538(3) 0.47394(13) 0.8951(3) 0.0300(6) Uani 1 1 d . . . . .
O5 O 0.040589 0.277639 1.264200 0.152(6) Uiso 0.5 1 d . . P A -1
N1 N 0.2656(4) 0.55427(15) 0.7957(3) 0.0263(7) Uani 1 1 d . . . . .
N2 N -0.188370 0.270849 1.037390 0.112(5) Uiso 0.5 1 d . . P A -1
C1 C 0.1361(5) 0.3845(2) 0.7776(4) 0.0323(9) Uani 1 1 d . . . . .
C2 C 0.1385(5) 0.3150(2) 0.7768(4) 0.0314(9) Uani 1 1 d . . . . .
C3 C 0.1525(5) 0.2821(2) 0.9084(4) 0.0350(9) Uani 1 1 d . . . . .
H3 H 0.161997 0.303904 0.998280 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1270(6) 0.2821(2) 0.6461(5) 0.0384(10) Uani 1 1 d . . . . .
H4 H 0.119182 0.303878 0.556572 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2281(5) 0.50023(17) 0.7855(4) 0.0255(8) Uani 1 1 d . . . . .
C6 C -0.3693(5) 0.49983(18) 0.6374(4) 0.0248(8) Uani 1 1 d . . . . .
C7 C -0.5160(5) 0.46565(18) 0.6192(4) 0.0244(8) Uani 1 1 d . . . . .
H7 H -0.526646 0.442205 0.700826 0.029 Uiso 1 1 calc R U . . .
C8 C -0.3534(5) 0.53439(19) 0.5174(4) 0.0257(8) Uani 1 1 d . . . . .
H8 H -0.253409 0.557807 0.529430 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4205(5) 0.5765(2) 0.8698(4) 0.0319(9) Uani 1 1 d . . . . .
H9 H 0.475687 0.563409 0.970434 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5035(5) 0.6177(2) 0.8057(5) 0.0379(10) Uani 1 1 d . . . . .
H10 H 0.614656 0.631648 0.860725 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4228(6) 0.6385(2) 0.6601(5) 0.0362(10) Uani 1 1 d . . . . .
C12 C 0.2636(6) 0.6148(2) 0.5834(5) 0.0358(10) Uani 1 1 d . . . . .
H12 H 0.205396 0.627461 0.483076 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1898(5) 0.5728(2) 0.6527(4) 0.0314(9) Uani 1 1 d . . . . .
H13 H 0.081512 0.556349 0.597710 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4995(7) 0.6897(2) 0.5962(6) 0.0475(12) Uani 1 1 d . . . . .
H14A H 0.461040 0.687233 0.485120 0.057 Uiso 1 1 calc R U . . .
H14B H 0.624999 0.687370 0.635103 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4366(11) 0.750000 0.6479(9) 0.0529(18) Uani 1 2 d S T P . .
H15A H 0.473172 0.750000 0.759054 0.063 Uiso 1 2 calc R U P . .
H15B H 0.310932 0.750000 0.610036 0.063 Uiso 1 2 calc R U P . .
C16 C -0.061271 0.298841 1.152361 0.101(5) Uiso 0.5 1 d . . P A -1
H16 H -0.052609 0.342367 1.141407 0.121 Uiso 0.5 1 calc R U P A -1
C17 C -0.258480 0.311971 0.916559 0.124(7) Uiso 0.5 1 d . . P A -1
H17A H -0.210150 0.353401 0.944402 0.186 Uiso 0.5 1 calc R U P A -1
H17B H -0.381869 0.313780 0.892850 0.186 Uiso 0.5 1 calc R U P A -1
H17C H -0.232166 0.297322 0.828417 0.186 Uiso 0.5 1 calc R U P A -1
C18 C -0.219460 0.203140 1.031050 0.201(13) Uiso 0.5 1 d . . P A -1
H18A H -0.115785 0.181214 1.033498 0.302 Uiso 0.5 1 calc R U P A -1
H18B H -0.311069 0.192876 0.937955 0.302 Uiso 0.5 1 calc R U P A -1
H18C H -0.252098 0.190534 1.117501 0.302 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.927(3) . ?
Zn1 O3 1.960(3) . ?
Zn1 O4 1.989(2) 3_567 ?
Zn1 N1 2.000(3) . ?
O1 C1 1.290(5) . ?
O2 C1 1.228(5) . ?
O3 C5 1.256(5) . ?
O4 C5 1.258(5) . ?
O5 C16 1.20467(3) . ?
N1 C9 1.339(5) . ?
N1 C13 1.347(5) . ?
N2 C16 1.38013(4) . ?
N2 C17 1.40953(4) . ?
N2 C18 1.48125(5) . ?
C1 C2 1.499(6) . ?
C2 C4 1.399(6) . ?
C2 C3 1.402(6) . ?
C3 C3 1.383(9) 4_565 ?
C3 H3 0.9500 . ?
C4 C4 1.383(9) 4_565 ?
C4 H4 0.9500 . ?
C5 C6 1.501(5) . ?
C6 C7 1.391(5) . ?
C6 C8 1.398(5) . ?
C7 C8 1.385(5) 3_466 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 C14 1.500(6) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.542(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 O3 113.42(13) . . ?
O1 Zn1 O4 102.88(12) . 3_567 ?
O3 Zn1 O4 117.87(12) . 3_567 ?
O1 Zn1 N1 124.73(14) . . ?
O3 Zn1 N1 100.01(12) . . ?
O4 Zn1 N1 98.08(12) 3_567 . ?
C1 O1 Zn1 112.4(3) . . ?
C5 O3 Zn1 127.8(3) . . ?
C5 O4 Zn1 122.5(2) . 3_567 ?
C9 N1 C13 117.9(3) . . ?
C9 N1 Zn1 122.3(3) . . ?
C13 N1 Zn1 119.7(3) . . ?
C16 N2 C17 111.435(3) . . ?
C16 N2 C18 122.822(2) . . ?
C17 N2 C18 124.584(2) . . ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 115.7(3) . . ?
C4 C2 C3 118.9(4) . . ?
C4 C2 C1 121.0(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C3 C2 120.5(3) 4_565 . ?
C3 C3 H3 119.7 4_565 . ?
C2 C3 H3 119.7 . . ?
C4 C4 C2 120.6(3) 4_565 . ?
C4 C4 H4 119.7 4_565 . ?
C2 C4 H4 119.7 . . ?
O3 C5 O4 124.6(3) . . ?
O3 C5 C6 117.5(3) . . ?
O4 C5 C6 117.8(3) . . ?
C7 C6 C8 119.9(3) . . ?
C7 C6 C5 120.4(3) . . ?
C8 C6 C5 119.7(3) . . ?
C8 C7 C6 120.4(3) 3_466 . ?
C8 C7 H7 119.8 3_466 . ?
C6 C7 H7 119.8 . . ?
C7 C8 C6 119.7(4) 3_466 . ?
C7 C8 H8 120.1 3_466 . ?
C6 C8 H8 120.1 . . ?
N1 C9 C10 122.6(4) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C14 121.7(4) . . ?
C10 C11 C14 120.2(4) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 122.4(4) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C11 C14 C15 105.0(4) . . ?
C11 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C11 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.1(6) . 4_575 ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 4_575 . ?
C14 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 4_575 . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 131.165(2) . . ?
O5 C16 H16 114.4 . . ?
N2 C16 H16 114.4 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_2_100K
_database_code_depnum_ccdc_archive 'CCDC 1947069'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.2872(3)
_cell_length_b                   21.5164(11)
_cell_length_c                   9.4099(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.039(1)
_cell_angle_gamma                90
_cell_volume                     1586.10(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.16

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.571
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24940
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2850
_reflns_number_gt                2279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+11.3461P] 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         2850
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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 0.35874(8) 0.50043(4) 0.10565(6) 0.0226(2) Uani 1 1 d . . . . .
O1 O 0.3381(5) 0.5894(2) 0.0930(4) 0.0301(10) Uani 1 1 d . . . . .
O2 O 0.3983(6) 0.5850(2) 0.3400(5) 0.0344(11) Uani 1 1 d . . . . .
O3 O 0.2451(5) 0.47346(19) -0.1053(4) 0.0243(9) Uani 1 1 d . . . . .
O4 O 0.4066(5) 0.5283(2) -0.2076(4) 0.0238(9) Uani 1 1 d . . . . .
O5 O 0.469440 0.733270 -0.247010 0.160(8) Uiso 0.5 1 d . . P A -1
N1 N 0.2316(6) 0.4455(2) 0.2036(5) 0.0214(11) Uani 1 1 d . . . . .
N2 N 0.701400 0.725760 -0.043711 0.073(5) Uiso 0.5 1 d . . P A -1
C1 C 0.3679(8) 0.6153(3) 0.2235(6) 0.0272(14) Uani 1 1 d . . . . .
C2 C 0.3651(7) 0.6848(3) 0.2243(6) 0.0245(13) Uani 1 1 d . . . . .
C3 C 0.3775(8) 0.7176(3) 0.3557(6) 0.0297(14) Uani 1 1 d . . . . .
H3 H 0.386046 0.695667 0.445423 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3526(8) 0.7179(3) 0.0924(6) 0.0283(14) Uani 1 1 d . . . . .
H4 H 0.344169 0.695933 0.002588 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2711(7) 0.5001(3) -0.2146(6) 0.0224(12) Uani 1 1 d . . . . .
C6 C 0.1306(7) 0.5002(3) -0.3626(6) 0.0215(12) Uani 1 1 d . . . . .
C7 C 0.1475(7) 0.5344(3) -0.4826(6) 0.0228(13) Uani 1 1 d . . . . .
H7 H 0.248528 0.557680 -0.470721 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0173(7) 0.4655(3) -0.3810(6) 0.0202(12) Uani 1 1 d . . . . .
H8 H -0.028353 0.441834 -0.299534 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3077(7) 0.4269(3) 0.3472(6) 0.0250(13) Uani 1 1 d . . . . .
H9 H 0.416725 0.443256 0.402040 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2325(8) 0.3851(3) 0.4164(7) 0.0316(15) Uani 1 1 d . . . . .
H10 H 0.290271 0.372591 0.517038 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0728(9) 0.3613(3) 0.3398(7) 0.0337(15) Uani 1 1 d . . . . .
C12 C -0.0069(8) 0.3817(3) 0.1940(7) 0.0327(15) Uani 1 1 d . . . . .
H12 H -0.118445 0.367621 0.138923 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0763(7) 0.4225(3) 0.1295(7) 0.0279(14) Uani 1 1 d . . . . .
H13 H 0.021775 0.434931 0.028217 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0057(10) 0.3102(3) 0.4040(9) 0.0461(19) Uani 1 1 d . . . . .
H14A H -0.131818 0.312411 0.364247 0.055 Uiso 1 1 calc R U . . .
H14B H 0.031492 0.312905 0.515061 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0581(16) 0.250000 0.3543(12) 0.049(3) Uani 1 2 d S T P . .
H15A H 0.184446 0.250000 0.393761 0.058 Uiso 1 2 calc R U P . .
H15B H 0.023886 0.250000 0.243239 0.058 Uiso 1 2 calc R U P . .
C16 C 0.566529 0.698821 -0.159511 0.074(6) Uiso 0.5 1 d . . P A -1
H16 H 0.552736 0.655004 -0.168197 0.089 Uiso 0.5 1 calc R U P A -1
C17 C 0.770579 0.689981 0.088330 0.084(7) Uiso 0.5 1 d . . P A -1
H17A H 0.732304 0.646802 0.068201 0.126 Uiso 0.5 1 calc R U P A -1
H17B H 0.731869 0.706855 0.168418 0.126 Uiso 0.5 1 calc R U P A -1
H17C H 0.895499 0.691493 0.119862 0.126 Uiso 0.5 1 calc R U P A -1
C18 C 0.730009 0.790529 -0.047710 0.184(18) Uiso 0.5 1 d . . P A -1
H18A H 0.779997 0.799669 -0.126503 0.276 Uiso 0.5 1 calc R U P A -1
H18B H 0.808508 0.804066 0.049792 0.276 Uiso 0.5 1 calc R U P A -1
H18C H 0.621320 0.812673 -0.069188 0.276 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.921(4) . ?
Zn1 O4 1.967(4) 3_665 ?
Zn1 O3 1.986(4) . ?
Zn1 N1 1.997(5) . ?
O1 C1 1.297(7) . ?
O2 C1 1.229(7) . ?
O3 C5 1.256(7) . ?
O4 C5 1.259(7) . ?
O5 C16 1.20103(4) . ?
N1 C13 1.343(7) . ?
N1 C9 1.352(7) . ?
N2 C16 1.40642(4) . ?
N2 C17 1.41436(5) . ?
N2 C18 1.41617(9) . ?
C1 C2 1.494(9) . ?
C2 C3 1.398(8) . ?
C2 C4 1.406(8) . ?
C3 C3 1.394(13) 4_575 ?
C3 H3 0.9500 . ?
C4 C4 1.383(13) 4_575 ?
C4 H4 0.9500 . ?
C5 C6 1.496(7) . ?
C6 C7 1.394(8) . ?
C6 C8 1.396(8) . ?
C7 C8 1.381(7) 3_564 ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.373(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(9) . ?
C11 C14 1.502(9) . ?
C12 C13 1.374(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.528(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 113.39(18) . 3_665 ?
O1 Zn1 O3 103.04(17) . . ?
O4 Zn1 O3 117.84(17) 3_665 . ?
O1 Zn1 N1 124.6(2) . . ?
O4 Zn1 N1 100.11(18) 3_665 . ?
O3 Zn1 N1 97.98(17) . . ?
C1 O1 Zn1 112.6(4) . . ?
C5 O3 Zn1 122.2(4) . . ?
C5 O4 Zn1 126.7(4) . 3_665 ?
C13 N1 C9 117.7(5) . . ?
C13 N1 Zn1 122.6(4) . . ?
C9 N1 Zn1 119.5(4) . . ?
C16 N2 C17 116.631(3) . . ?
C16 N2 C18 118.855(1) . . ?
C17 N2 C18 122.383(2) . . ?
O2 C1 O1 122.4(6) . . ?
O2 C1 C2 121.7(5) . . ?
O1 C1 C2 115.9(5) . . ?
C3 C2 C4 119.2(6) . . ?
C3 C2 C1 120.9(5) . . ?
C4 C2 C1 119.9(5) . . ?
C3 C3 C2 120.4(4) 4_575 . ?
C3 C3 H3 119.8 4_575 . ?
C2 C3 H3 119.8 . . ?
C4 C4 C2 120.4(4) 4_575 . ?
C4 C4 H4 119.8 4_575 . ?
C2 C4 H4 119.8 . . ?
O3 C5 O4 124.4(5) . . ?
O3 C5 C6 118.3(5) . . ?
O4 C5 C6 117.3(5) . . ?
C7 C6 C8 119.9(5) . . ?
C7 C6 C5 120.1(5) . . ?
C8 C6 C5 120.0(5) . . ?
C8 C7 C6 119.9(5) 3_564 . ?
C8 C7 H7 120.1 3_564 . ?
C6 C7 H7 120.1 . . ?
C7 C8 C6 120.2(5) 3_564 . ?
C7 C8 H8 119.9 3_564 . ?
C6 C8 H8 119.9 . . ?
N1 C9 C10 122.2(6) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 117.7(6) . . ?
C10 C11 C14 121.9(6) . . ?
C12 C11 C14 120.1(6) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 122.7(6) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C11 C14 C15 105.1(6) . . ?
C11 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C11 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.8(9) . 4_565 ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 4_565 . ?
C14 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 4_565 . ?
H15A C15 H15B 107.4 . . ?
O5 C16 N2 117.526(3) . . ?
O5 C16 H16 121.2 . . ?
N2 C16 H16 121.2 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.904
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_2_260K
_database_code_depnum_ccdc_archive 'CCDC 1947077'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.4208(4)
_cell_length_b                   21.5873(9)
_cell_length_c                   9.4367(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.674(1)
_cell_angle_gamma                90
_cell_volume                     1615.28(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.08

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.542
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29105
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2908
_reflns_number_gt                2782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+4.7589P] 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         2908
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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 0.13979(5) 0.50131(2) 0.89273(5) 0.03209(18) Uani 1 1 d . . . . .
O1 O 0.1645(4) 0.59001(15) 0.9073(3) 0.0508(8) Uani 1 1 d . . . . .
O2 O 0.1113(5) 0.58590(17) 0.6626(4) 0.0617(10) Uani 1 1 d . . . . .
O3 O 0.2520(4) 0.47434(15) 1.1045(3) 0.0387(7) Uani 1 1 d . . . . .
O4 O 0.0924(3) 0.52601(15) 1.2098(3) 0.0410(7) Uani 1 1 d . . . . .
O5 O 0.045770 0.744089 1.270618 0.340(12) Uiso 0.5 1 d . . P A -1
N1 N 0.2627(4) 0.44570(16) 0.7947(4) 0.0342(7) Uani 1 1 d . . . . .
N2 N -0.149300 0.730559 1.042320 0.224(11) Uiso 0.5 1 d . . P A -1
C1 C 0.1400(5) 0.6157(2) 0.7786(5) 0.0416(10) Uani 1 1 d . . . . .
C2 C 0.1435(6) 0.6851(2) 0.7783(5) 0.0404(10) Uani 1 1 d . . . . .
C3 C 0.1328(7) 0.7179(2) 0.6481(5) 0.0515(12) Uani 1 1 d . . . . .
H3 H 0.125643 0.696489 0.560645 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1559(6) 0.7181(2) 0.9096(5) 0.0466(11) Uani 1 1 d . . . . .
H4 H 0.164149 0.696666 0.997320 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2276(5) 0.49997(18) 1.2147(4) 0.0318(9) Uani 1 1 d . . . . .
C6 C 0.3688(5) 0.49965(18) 1.3628(4) 0.0304(8) Uani 1 1 d . . . . .
C7 C 0.3549(5) 0.5340(2) 1.4834(4) 0.0330(9) Uani 1 1 d . . . . .
H7 H 0.257649 0.556730 1.472304 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5141(5) 0.46577(19) 1.3809(4) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.523485 0.442679 1.300906 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1873(5) 0.4269(2) 0.6523(4) 0.0395(10) Uani 1 1 d . . . . .
H9 H 0.081575 0.442884 0.598278 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2601(6) 0.3850(2) 0.5830(5) 0.0472(11) Uani 1 1 d . . . . .
H10 H 0.202698 0.372461 0.484745 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4191(6) 0.3614(2) 0.6597(6) 0.0469(11) Uani 1 1 d . . . . .
C12 C 0.4980(6) 0.3823(2) 0.8048(6) 0.0491(11) Uani 1 1 d . . . . .
H12 H 0.606051 0.368558 0.859299 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4174(5) 0.4235(2) 0.8693(5) 0.0412(10) Uani 1 1 d . . . . .
H13 H 0.471937 0.436370 0.967803 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4944(8) 0.3103(2) 0.5953(7) 0.0642(15) Uani 1 1 d . . . . .
H14A H 0.616559 0.312326 0.633886 0.077 Uiso 1 1 calc R U . . .
H14B H 0.456638 0.312916 0.486367 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4313(13) 0.250000 0.6461(11) 0.072(2) Uani 1 2 d S T P . .
H15A H 0.308958 0.250000 0.607571 0.086 Uiso 1 2 calc R U P . .
H15B H 0.466040 0.250000 0.755089 0.086 Uiso 1 2 calc R U P . .
C16 C -0.062221 0.710649 1.190430 0.173(10) Uiso 0.5 1 d . . P A -1
H16 H -0.087206 0.672867 1.225365 0.208 Uiso 0.5 1 calc R U P A -1
C17 C -0.253191 0.692480 0.926100 0.161(9) Uiso 0.5 1 d . . P A -1
H17A H -0.360099 0.686756 0.939897 0.242 Uiso 0.5 1 calc R U P A -1
H17B H -0.199836 0.652979 0.928937 0.242 Uiso 0.5 1 calc R U P A -1
H17C H -0.270199 0.711842 0.830530 0.242 Uiso 0.5 1 calc R U P A -1
C18 C -0.187799 0.793810 1.037830 0.199(13) Uiso 0.5 1 d . . P A -1
H18A H -0.258762 0.801467 1.097053 0.298 Uiso 0.5 1 calc R U P A -1
H18B H -0.245570 0.806087 0.935598 0.298 Uiso 0.5 1 calc R U P A -1
H18C H -0.085453 0.817225 1.077763 0.298 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.926(3) . ?
Zn1 O4 1.958(3) 3_567 ?
Zn1 O3 1.988(3) . ?
Zn1 N1 2.003(3) . ?
O1 C1 1.287(5) . ?
O2 C1 1.222(5) . ?
O3 C5 1.255(5) . ?
O4 C5 1.256(5) . ?
O5 C16 1.20719(4) . ?
N1 C9 1.342(5) . ?
N1 C13 1.343(5) . ?
N2 C18 1.40071(6) . ?
N2 C16 1.40919(6) . ?
N2 C17 1.41346(4) . ?
C1 C2 1.498(6) . ?
C2 C3 1.393(6) . ?
C2 C4 1.402(6) . ?
C3 C3 1.387(10) 4_575 ?
C3 H3 0.9300 . ?
C4 C4 1.379(10) 4_575 ?
C4 H4 0.9300 . ?
C5 C6 1.499(5) . ?
C6 C8 1.386(6) . ?
C6 C7 1.396(6) . ?
C7 C8 1.380(5) 3_668 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 C14 1.499(7) . ?
C12 C13 1.378(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.542(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 113.62(14) . 3_567 ?
O1 Zn1 O3 102.49(13) . . ?
O4 Zn1 O3 117.77(13) 3_567 . ?
O1 Zn1 N1 124.65(15) . . ?
O4 Zn1 N1 100.18(13) 3_567 . ?
O3 Zn1 N1 98.27(13) . . ?
C1 O1 Zn1 112.5(3) . . ?
C5 O3 Zn1 123.3(3) . . ?
C5 O4 Zn1 128.7(3) . 3_567 ?
C9 N1 C13 117.8(4) . . ?
C9 N1 Zn1 120.0(3) . . ?
C13 N1 Zn1 122.2(3) . . ?
C18 N2 C16 111.418(2) . . ?
C18 N2 C17 117.837(2) . . ?
C16 N2 C17 124.866(2) . . ?
O2 C1 O1 122.6(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 115.9(4) . . ?
C3 C2 C4 119.0(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C2 C1 120.0(4) . . ?
C3 C3 C2 120.5(3) 4_575 . ?
C3 C3 H3 119.8 4_575 . ?
C2 C3 H3 119.8 . . ?
C4 C4 C2 120.5(3) 4_575 . ?
C4 C4 H4 119.8 4_575 . ?
C2 C4 H4 119.8 . . ?
O3 C5 O4 124.4(3) . . ?
O3 C5 C6 118.1(4) . . ?
O4 C5 C6 117.5(4) . . ?
C8 C6 C7 119.5(3) . . ?
C8 C6 C5 120.5(4) . . ?
C7 C6 C5 120.0(4) . . ?
C8 C7 C6 119.9(4) 3_668 . ?
C8 C7 H7 120.1 3_668 . ?
C6 C7 H7 120.1 . . ?
C7 C8 C6 120.6(4) 3_668 . ?
C7 C8 H8 119.7 3_668 . ?
C6 C8 H8 119.7 . . ?
N1 C9 C10 122.6(4) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C14 121.0(5) . . ?
C10 C11 C14 121.6(5) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 122.3(4) . . ?
N1 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C11 C14 C15 105.0(5) . . ?
C11 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C11 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.2(7) . 4_565 ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 4_565 . ?
C14 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 4_565 . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 118.032(2) . . ?
O5 C16 H16 121.0 . . ?
N2 C16 H16 121.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_1_260K-R
_database_code_depnum_ccdc_archive 'CCDC 1947068'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74

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

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

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

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

_cell_length_a                   11.7508(17)
_cell_length_b                   16.5636(24)
_cell_length_c                   19.6111(28)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3817.02(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(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            50376
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3338
_reflns_number_gt                2734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+8.4138P] 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         3338
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.03400(4) 0.11200(3) 0.37091(2) 0.03529(16) Uani 1 1 d . . . . .
O1 O -0.0150(3) 0.15677(18) 0.46062(14) 0.0549(8) Uani 1 1 d . . . . .
O2 O 0.1347(3) 0.22992(18) 0.43382(15) 0.0592(8) Uani 1 1 d . . . . .
O3 O 0.0025(5) 0.3216(2) 0.78903(18) 0.0907(14) Uani 1 1 d . . . . .
O4 O 0.1146(6) 0.4087(5) 0.7550(3) 0.202(4) Uani 1 1 d . . . . .
N1 N 0.1811(3) 0.04694(18) 0.39098(16) 0.0388(7) Uani 1 1 d . . . . .
N2 N 0.9121(3) 0.02216(19) 0.36422(15) 0.0384(7) Uani 1 1 d . . . . .
C1 C 0.0603(4) 0.2103(2) 0.4742(2) 0.0442(10) Uani 1 1 d . . . . .
C2 C 0.0574(3) 0.2457(2) 0.54448(18) 0.0385(9) Uani 1 1 d . . . . .
C3 C 0.1466(4) 0.2940(2) 0.5658(2) 0.0476(10) Uani 1 1 d . . . . .
H3 H 0.205980 0.305635 0.536079 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1478(4) 0.3248(3) 0.6311(2) 0.0592(12) Uani 1 1 d . . . . .
H4 H 0.207348 0.358151 0.644669 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0628(4) 0.3072(3) 0.6762(2) 0.0548(12) Uani 1 1 d . . . . .
C6 C -0.0263(4) 0.2595(3) 0.6554(2) 0.0543(12) Uani 1 1 d . . . . .
H6 H -0.084581 0.247156 0.685713 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0296(4) 0.2296(2) 0.5890(2) 0.0464(10) Uani 1 1 d . . . . .
H7 H -0.091080 0.198478 0.574864 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0623(6) 0.3450(4) 0.7453(3) 0.0846(18) Uani 1 1 d . . . . .
C9 C 0.2802(3) 0.0862(2) 0.3935(2) 0.0499(11) Uani 1 1 d . . . . .
H9 H 0.279747 0.142206 0.389931 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3825(3) 0.0476(3) 0.4010(2) 0.0517(11) Uani 1 1 d . . . . .
H10 H 0.449364 0.077638 0.402455 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3872(3) -0.0346(2) 0.4064(2) 0.0414(9) Uani 1 1 d . . . . .
C12 C 0.2850(3) -0.0754(2) 0.4034(3) 0.0528(11) Uani 1 1 d . . . . .
H12 H 0.283487 -0.131461 0.406618 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1854(3) -0.0331(2) 0.3958(2) 0.0487(10) Uani 1 1 d . . . . .
H13 H 0.117465 -0.061783 0.393893 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4992(3) -0.0778(3) 0.4127(2) 0.0508(11) Uani 1 1 d . . . . .
H14A H 0.493863 -0.117607 0.448879 0.061 Uiso 1 1 calc R U . . .
H14B H 0.557611 -0.039259 0.425347 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5338(3) -0.1196(3) 0.3473(3) 0.0537(11) Uani 1 1 d . . . . .
H15A H 0.534897 -0.080330 0.310590 0.064 Uiso 1 1 calc R U . . .
H15B H 0.477577 -0.160302 0.336084 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6513(4) -0.1596(3) 0.3525(3) 0.0602(13) Uani 1 1 d . . . . .
H16A H 0.653497 -0.193775 0.392663 0.072 Uiso 1 1 calc R U . . .
H16B H 0.663534 -0.193510 0.312880 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7450(3) -0.0978(2) 0.3569(2) 0.0451(10) Uani 1 1 d . . . . .
C18 C 0.7902(3) -0.0734(3) 0.4180(2) 0.0498(10) Uani 1 1 d . . . . .
H18 H 0.765470 -0.097283 0.458326 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8715(3) -0.0141(3) 0.4200(2) 0.0439(10) Uani 1 1 d . . . . .
H19 H 0.899846 0.001685 0.462278 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8686(4) -0.0020(3) 0.3049(2) 0.0564(12) Uani 1 1 d . . . . .
H20 H 0.895074 0.022012 0.265052 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7867(4) -0.0606(3) 0.2997(2) 0.0626(13) Uani 1 1 d . . . . .
H21 H 0.759224 -0.075203 0.257038 0.075 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 O3 1.981(4) 8_565 ?
Zn1 O1 1.994(3) . ?
Zn1 N2 2.070(3) 1_455 ?
Zn1 N1 2.075(3) . ?
Zn1 O4 2.486(7) 8_565 ?
Zn1 C8 2.585(6) 8_565 ?
O1 C1 1.281(5) . ?
O2 C1 1.223(5) . ?
O3 C8 1.175(7) . ?
O4 C8 1.235(9) . ?
N1 C13 1.329(5) . ?
N1 C9 1.335(5) . ?
N2 C20 1.333(5) . ?
N2 C19 1.336(5) . ?
C1 C2 1.499(5) . ?
C2 C7 1.371(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 C8 1.493(7) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 C14 1.502(5) . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.513(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.535(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.506(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.370(6) . ?
C17 C18 1.371(6) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 117.04(16) 8_565 . ?
O3 Zn1 N2 102.60(15) 8_565 1_455 ?
O1 Zn1 N2 97.08(13) . 1_455 ?
O3 Zn1 N1 126.72(18) 8_565 . ?
O1 Zn1 N1 105.46(12) . . ?
N2 Zn1 N1 102.44(12) 1_455 . ?
O3 Zn1 O4 53.60(19) 8_565 8_565 ?
O1 Zn1 O4 165.4(2) . 8_565 ?
N2 Zn1 O4 96.1(2) 1_455 8_565 ?
N1 Zn1 O4 77.57(16) . 8_565 ?
O3 Zn1 C8 25.7(2) 8_565 8_565 ?
O1 Zn1 C8 140.83(19) . 8_565 ?
N2 Zn1 C8 103.08(17) 1_455 8_565 ?
N1 Zn1 C8 102.5(2) . 8_565 ?
O4 Zn1 C8 28.09(19) 8_565 8_565 ?
C1 O1 Zn1 103.9(3) . . ?
C8 O3 Zn1 107.2(4) . 8_566 ?
C8 O4 Zn1 80.4(5) . 8_566 ?
C13 N1 C9 116.8(3) . . ?
C13 N1 Zn1 124.2(3) . . ?
C9 N1 Zn1 118.7(3) . . ?
C20 N2 C19 116.4(4) . . ?
C20 N2 Zn1 122.5(3) . 1_655 ?
C19 N2 Zn1 121.2(3) . 1_655 ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 120.5(4) . . ?
O1 C1 C2 116.5(4) . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 121.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C8 120.0(5) . . ?
C6 C5 C8 120.5(5) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.3(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 117.9(6) . . ?
O3 C8 C5 121.7(6) . . ?
O4 C8 C5 119.7(7) . . ?
O3 C8 Zn1 47.0(3) . 8_566 ?
O4 C8 Zn1 71.5(4) . 8_566 ?
C5 C8 Zn1 168.7(5) . 8_566 ?
N1 C9 C10 122.8(4) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C14 121.1(4) . . ?
C12 C11 C14 122.2(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 123.4(4) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 C15 112.5(4) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.5(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 111.6(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C18 116.3(4) . . ?
C21 C17 C16 121.4(4) . . ?
C18 C17 C16 122.2(4) . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N2 C19 C18 123.1(4) . . ?
N2 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N2 C20 C21 123.1(4) . . ?
N2 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C17 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C17 C21 H21 119.7 . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066

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

data_2_240K
_database_code_depnum_ccdc_archive 'CCDC 1947076'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.4039(4)
_cell_length_b                   21.5861(10)
_cell_length_c                   9.4367(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.586(1)
_cell_angle_gamma                90
_cell_volume                     1612.84(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.14

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29029
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2891
_reflns_number_gt                2786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+4.4965P] 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         2891
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.13999(4) 0.50127(2) 0.39297(3) 0.03031(8) Uani 1 1 d . . . . .
O1 O 0.1637(3) 0.58987(10) 0.4072(2) 0.0475(6) Uani 1 1 d . . . . .
O2 O 0.1099(3) 0.58578(11) 0.1625(2) 0.0578(7) Uani 1 1 d . . . . .
O3 O 0.2525(2) 0.47438(10) 0.60459(18) 0.0367(5) Uani 1 1 d . . . . .
O4 O 0.0924(2) 0.52625(10) 0.7095(2) 0.0386(5) Uani 1 1 d . . . . .
O5 O 0.038130 0.746729 0.761470 0.311(7) Uiso 0.5 1 d S . P A -1
N1 N 0.2633(3) 0.44570(11) 0.2950(2) 0.0316(5) Uani 1 1 d . . . . .
N2 N -0.175480 0.732880 0.537399 0.152(4) Uiso 0.5 1 d . . P A -1
C1 C 0.1391(3) 0.61553(14) 0.2780(3) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.1429(3) 0.68510(14) 0.2780(3) 0.0378(7) Uani 1 1 d . . . . .
C3 C 0.1313(4) 0.71785(15) 0.1479(3) 0.0479(8) Uani 1 1 d . . . . .
H3 H 0.123347 0.696249 0.059289 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1548(4) 0.71821(14) 0.4093(3) 0.0440(8) Uani 1 1 d . . . . .
H4 H 0.162816 0.696626 0.497992 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2275(3) 0.49992(12) 0.7146(3) 0.0299(6) Uani 1 1 d . . . . .
C6 C 0.3691(3) 0.49987(12) 0.8626(3) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.3545(3) 0.53402(13) 0.9828(3) 0.0309(6) Uani 1 1 d . . . . .
H7 H 0.255781 0.556905 0.971390 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5145(3) 0.46573(13) 0.8806(3) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.524155 0.442329 0.799903 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1880(3) 0.42706(14) 0.1520(3) 0.0375(7) Uani 1 1 d . . . . .
H9 H 0.081338 0.443333 0.097273 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2609(4) 0.38520(15) 0.0830(3) 0.0451(8) Uani 1 1 d . . . . .
H10 H 0.203003 0.372571 -0.016263 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4199(4) 0.36154(14) 0.1597(3) 0.0443(7) Uani 1 1 d . . . . .
C12 C 0.4994(4) 0.38221(15) 0.3052(4) 0.0459(8) Uani 1 1 d . . . . .
H12 H 0.608579 0.368188 0.360161 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4182(3) 0.42336(14) 0.3694(3) 0.0389(7) Uani 1 1 d . . . . .
H13 H 0.473197 0.436296 0.469013 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4957(5) 0.31025(15) 0.0957(4) 0.0585(9) Uani 1 1 d . . . . .
H14A H 0.619348 0.312433 0.134653 0.070 Uiso 1 1 calc R U . . .
H14B H 0.457785 0.312801 -0.014285 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4333(7) 0.250000 0.1464(6) 0.0671(14) Uani 1 2 d S T P . .
H15A H 0.468836 0.250000 0.256492 0.081 Uiso 1 2 calc R U P . .
H15B H 0.309584 0.249999 0.108032 0.081 Uiso 1 2 calc R U P . .
C16 C -0.069401 0.713720 0.679740 0.154(6) Uiso 0.5 1 d . . P A -1
H16 H -0.082712 0.673566 0.712658 0.185 Uiso 0.5 1 calc R U P A -1
C17 C -0.268010 0.692490 0.421250 0.141(5) Uiso 0.5 1 d . . P A -1
H17A H -0.268292 0.708531 0.325149 0.211 Uiso 0.5 1 calc R U P A -1
H17B H -0.383226 0.689403 0.421074 0.211 Uiso 0.5 1 calc R U P A -1
H17C H -0.216062 0.651795 0.437757 0.211 Uiso 0.5 1 calc R U P A -1
C18 C -0.221251 0.795300 0.547330 0.212(9) Uiso 0.5 1 d . . P A -1
H18A H -0.292733 0.797941 0.609250 0.317 Uiso 0.5 1 calc R U P A -1
H18B H -0.282191 0.810899 0.447416 0.317 Uiso 0.5 1 calc R U P A -1
H18C H -0.120249 0.819913 0.592140 0.317 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.923(2) . ?
Zn1 O4 1.9587(18) 3_566 ?
Zn1 O3 1.9882(17) . ?
Zn1 N1 2.003(2) . ?
O1 C1 1.291(4) . ?
O2 C1 1.217(4) . ?
O3 C5 1.254(3) . ?
O4 C5 1.256(3) . ?
O5 C16 1.20494(3) . ?
N1 C13 1.344(3) . ?
N1 C9 1.346(3) . ?
N2 C16 1.40257(4) . ?
N2 C17 1.41236(4) . ?
N2 C18 1.41296(9) . ?
C1 C2 1.502(4) . ?
C2 C3 1.392(4) . ?
C2 C4 1.405(4) . ?
C3 C3 1.388(7) 4_575 ?
C3 H3 0.9400 . ?
C4 C4 1.373(6) 4_575 ?
C4 H4 0.9400 . ?
C5 C6 1.501(3) . ?
C6 C8 1.388(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.386(3) 3_667 ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.384(4) . ?
C11 C14 1.501(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.537(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9400 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?

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 113.52(9) . 3_566 ?
O1 Zn1 O3 102.54(8) . . ?
O4 Zn1 O3 117.85(9) 3_566 . ?
O1 Zn1 N1 124.77(10) . . ?
O4 Zn1 N1 100.08(8) 3_566 . ?
O3 Zn1 N1 98.25(8) . . ?
C1 O1 Zn1 112.39(18) . . ?
C5 O3 Zn1 123.25(17) . . ?
C5 O4 Zn1 128.35(18) . 3_566 ?
C13 N1 C9 117.7(2) . . ?
C13 N1 Zn1 122.28(18) . . ?
C9 N1 Zn1 119.99(18) . . ?
C16 N2 C17 124.683(2) . . ?
C16 N2 C18 108.508(2) . . ?
C17 N2 C18 123.288(2) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 121.7(3) . . ?
O1 C1 C2 115.6(2) . . ?
C3 C2 C4 118.9(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C2 C1 120.2(3) . . ?
C3 C3 C2 120.53(18) 4_575 . ?
C3 C3 H3 119.7 4_575 . ?
C2 C3 H3 119.7 . . ?
C4 C4 C2 120.58(18) 4_575 . ?
C4 C4 H4 119.7 4_575 . ?
C2 C4 H4 119.7 . . ?
O3 C5 O4 124.6(2) . . ?
O3 C5 C6 118.0(2) . . ?
O4 C5 C6 117.4(2) . . ?
C8 C6 C7 119.7(2) . . ?
C8 C6 C5 120.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C7 C6 120.0(2) 3_667 . ?
C8 C7 H7 120.0 3_667 . ?
C6 C7 H7 120.0 . . ?
C7 C8 C6 120.3(2) 3_667 . ?
C7 C8 H8 119.9 3_667 . ?
C6 C8 H8 119.9 . . ?
N1 C9 C10 122.5(3) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C14 121.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C12 122.5(3) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C11 C14 C15 105.3(3) . . ?
C11 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C11 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C14 115.6(5) 4_565 . ?
C14 C15 H15A 108.4 4_565 . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 4_565 . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 122.559(2) . . ?
O5 C16 H16 118.7 . . ?
N2 C16 H16 118.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_2_260K-R
_database_code_depnum_ccdc_archive 'CCDC 1947078'
loop_
_audit_author_name
_audit_author_address
'Dr. Prem Lama'
;Goa University
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.4179(3)
_cell_length_b                   21.5823(8)
_cell_length_c                   9.4363(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.676(1)
_cell_angle_gamma                90
_cell_volume                     1614.27(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.543
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture PHOTON II CPAD'
_diffrn_measurement_method       'φ \ch and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28954
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2899
_reflns_number_gt                2764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+4.7768P] 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         2899
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13988(4) 0.50127(2) 0.89276(3) 0.03245(9) Uani 1 1 d . . . . .
O1 O 0.1644(3) 0.58986(11) 0.9070(2) 0.0508(7) Uani 1 1 d . . . . .
O2 O 0.1113(4) 0.58582(12) 0.6626(3) 0.0626(8) Uani 1 1 d . . . . .
O3 O 0.2522(2) 0.47438(10) 1.1046(2) 0.0391(5) Uani 1 1 d . . . . .
O4 O 0.0924(2) 0.52603(11) 1.2099(2) 0.0412(5) Uani 1 1 d . . . . .
O5 O 0.049060 0.742949 1.266520 0.339(8) Uiso 0.5 1 d . . P A -1
N1 N 0.2628(3) 0.44558(12) 0.7948(2) 0.0341(6) Uani 1 1 d . . . . .
N2 N -0.164451 0.728530 1.029400 0.178(6) Uiso 0.5 1 d . . P A -1
C1 C 0.1398(4) 0.61563(15) 0.7784(3) 0.0427(8) Uani 1 1 d . . . . .
C2 C 0.1436(4) 0.68503(15) 0.7781(3) 0.0404(8) Uani 1 1 d . . . . .
C3 C 0.1338(5) 0.71783(16) 0.6483(3) 0.0518(9) Uani 1 1 d . . . . .
H3 H 0.127191 0.696461 0.560890 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1563(4) 0.71803(16) 0.9097(3) 0.0474(9) Uani 1 1 d . . . . .
H4 H 0.164746 0.696643 0.997469 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2274(3) 0.49977(13) 1.2147(3) 0.0320(7) Uani 1 1 d . . . . .
C6 C 0.3690(3) 0.49968(13) 1.3626(3) 0.0310(7) Uani 1 1 d . . . . .
C7 C 0.3550(3) 0.53401(14) 1.4831(3) 0.0330(7) Uani 1 1 d . . . . .
H7 H 0.257553 0.556724 1.471764 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5144(3) 0.46571(14) 1.3808(3) 0.0324(7) Uani 1 1 d . . . . .
H8 H 0.523973 0.442598 1.300887 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1873(4) 0.42691(15) 0.6520(3) 0.0411(8) Uani 1 1 d . . . . .
H9 H 0.081737 0.442944 0.597781 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2604(4) 0.38496(16) 0.5831(3) 0.0481(9) Uani 1 1 d . . . . .
H10 H 0.203352 0.372523 0.484636 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4190(4) 0.36120(15) 0.6602(4) 0.0477(8) Uani 1 1 d . . . . .
C12 C 0.4980(4) 0.38215(16) 0.8049(4) 0.0490(9) Uani 1 1 d . . . . .
H12 H 0.606123 0.368430 0.859242 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4172(4) 0.42339(15) 0.8693(3) 0.0417(8) Uani 1 1 d . . . . .
H13 H 0.471789 0.436256 0.967785 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4948(5) 0.31027(17) 0.5956(5) 0.0652(11) Uani 1 1 d . . . . .
H14A H 0.617042 0.312348 0.634420 0.078 Uiso 1 1 calc R U . . .
H14B H 0.457187 0.312918 0.486708 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4315(8) 0.250000 0.6465(7) 0.0744(16) Uani 1 2 d S T P . .
H15A H 0.309145 0.250000 0.607809 0.089 Uiso 1 2 calc R U P . .
H15B H 0.466184 0.250001 0.755449 0.089 Uiso 1 2 calc R U P . .
C16 C -0.056110 0.712760 1.174120 0.147(6) Uiso 0.5 1 d . . P A -1
H16 H -0.067541 0.672321 1.203348 0.176 Uiso 0.5 1 calc R U P A -1
C17 C -0.245760 0.684420 0.917419 0.182(8) Uiso 0.5 1 d . . P A -1
H17A H -0.162719 0.658137 0.899106 0.273 Uiso 0.5 1 calc R U P A -1
H17B H -0.308668 0.705475 0.826147 0.273 Uiso 0.5 1 calc R U P A -1
H17C H -0.321028 0.659735 0.951073 0.273 Uiso 0.5 1 calc R U P A -1
C18 C -0.239150 0.788050 1.018539 0.206(9) Uiso 0.5 1 d . . P A -1
H18A H -0.322999 0.787501 1.066755 0.309 Uiso 0.5 1 calc R U P A -1
H18B H -0.291122 0.798916 0.914462 0.309 Uiso 0.5 1 calc R U P A -1
H18C H -0.153877 0.818008 1.067052 0.309 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.923(2) . ?
Zn1 O4 1.9577(19) 3_567 ?
Zn1 O3 1.9884(18) . ?
Zn1 N1 2.004(2) . ?
O1 C1 1.287(4) . ?
O2 C1 1.220(4) . ?
O3 C5 1.253(4) . ?
O4 C5 1.257(4) . ?
O5 C16 1.20363(2) . ?
N1 C13 1.341(4) . ?
N1 C9 1.344(3) . ?
N2 C16 1.40493(3) . ?
N2 C17 1.41574(3) . ?
N2 C18 1.41867(6) . ?
C1 C2 1.498(5) . ?
C2 C3 1.393(5) . ?
C2 C4 1.404(4) . ?
C3 C3 1.389(7) 4_575 ?
C3 H3 0.9300 . ?
C4 C4 1.380(7) 4_575 ?
C4 H4 0.9300 . ?
C5 C6 1.499(3) . ?
C6 C8 1.387(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.381(3) 3_668 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 C14 1.500(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.542(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 113.56(10) . 3_567 ?
O1 Zn1 O3 102.49(9) . . ?
O4 Zn1 O3 117.86(9) 3_567 . ?
O1 Zn1 N1 124.67(11) . . ?
O4 Zn1 N1 100.15(9) 3_567 . ?
O3 Zn1 N1 98.28(9) . . ?
C1 O1 Zn1 112.6(2) . . ?
C5 O3 Zn1 123.40(18) . . ?
C5 O4 Zn1 128.50(19) . 3_567 ?
C13 N1 C9 117.8(3) . . ?
C13 N1 Zn1 122.19(19) . . ?
C9 N1 Zn1 119.94(19) . . ?
C16 N2 C17 123.716(2) . . ?
C16 N2 C18 114.610(1) . . ?
C17 N2 C18 117.634(2) . . ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 121.6(3) . . ?
O1 C1 C2 115.9(3) . . ?
C3 C2 C4 119.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C2 C1 120.1(3) . . ?
C3 C3 C2 120.54(19) 4_575 . ?
C3 C3 H3 119.7 4_575 . ?
C2 C3 H3 119.7 . . ?
C4 C4 C2 120.49(19) 4_575 . ?
C4 C4 H4 119.8 4_575 . ?
C2 C4 H4 119.8 . . ?
O3 C5 O4 124.6(2) . . ?
O3 C5 C6 118.0(3) . . ?
O4 C5 C6 117.4(3) . . ?
C8 C6 C7 119.6(2) . . ?
C8 C6 C5 120.5(2) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C7 C6 120.0(3) 3_668 . ?
C8 C7 H7 120.0 3_668 . ?
C6 C7 H7 120.0 . . ?
C7 C8 C6 120.4(3) 3_668 . ?
C7 C8 H8 119.8 3_668 . ?
C6 C8 H8 119.8 . . ?
N1 C9 C10 122.4(3) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C14 120.9(3) . . ?
C10 C11 C14 121.6(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N1 C13 C12 122.3(3) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C11 C14 C15 104.6(4) . . ?
C11 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C11 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C14 C15 C14 115.0(5) . 4_565 ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 4_565 . ?
C14 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 4_565 . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 130.648(2) . . ?
O5 C16 H16 114.7 . . ?
N2 C16 H16 114.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.083

