# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1_FLU
_database_code_depnum_ccdc_archive 'CCDC 2366677'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H24 N2 O4 Zn'
_chemical_formula_weight         625.95

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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   19.745(2)
_cell_length_b                   7.9099(9)
_cell_length_c                   17.683(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2761.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.32

_exptl_crystal_description       Clear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            162932
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5418
_reflns_number_gt                4777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+1.0850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.485(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5418
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.39468(2) 0.11788(6) 0.64083(5) 0.03909(16) Uani 1 1 d . . . . .
O1 O 0.34851(16) 0.3186(4) 0.60297(19) 0.0465(8) Uani 1 1 d . . . . .
O2 O 0.3177(2) 0.1326(5) 0.5165(3) 0.0628(13) Uani 1 1 d . . . . .
O3 O 0.1644(3) 1.0924(5) 0.2734(3) 0.0701(14) Uani 1 1 d . . . . .
O4 O 0.14770(19) 0.9128(4) 0.1794(2) 0.0532(9) Uani 1 1 d . . . . .
N1 N 0.4790(2) 0.2037(5) 0.7010(2) 0.0414(9) Uani 1 1 d . . . . .
N2 N 0.47256(19) 0.0345(5) 0.5694(2) 0.0410(9) Uani 1 1 d . . . . .
C1 C 0.4824(3) 0.2891(7) 0.7648(3) 0.0527(13) Uani 1 1 d . . . . .
H1 H 0.442253 0.317538 0.789171 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5435(4) 0.3390(8) 0.7977(4) 0.0681(19) Uani 1 1 d . . . . .
H2 H 0.543671 0.400534 0.842473 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6025(3) 0.2971(8) 0.7638(4) 0.0693(19) Uani 1 1 d . . . . .
H3 H 0.643394 0.329435 0.785453 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6022(3) 0.2058(7) 0.6966(4) 0.0549(14) Uani 1 1 d . . . . .
C5 C 0.6619(3) 0.1569(8) 0.6547(6) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.704334 0.185454 0.673600 0.086 Uiso 1 1 calc R U . . .
C6 C 0.6578(3) 0.0719(9) 0.5897(4) 0.0703(19) Uani 1 1 d . . . . .
H6 H 0.697384 0.041398 0.564687 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5947(3) 0.0274(7) 0.5581(3) 0.0550(14) Uani 1 1 d . . . . .
C8 C 0.5868(4) -0.0582(8) 0.4891(4) 0.0715(19) Uani 1 1 d . . . . .
H8 H 0.624730 -0.089137 0.461272 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5250(4) -0.0956(9) 0.4634(4) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.520088 -0.153587 0.417940 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4679(3) -0.0479(7) 0.5045(3) 0.0563(14) Uani 1 1 d . . . . .
H10 H 0.425197 -0.074788 0.485753 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5350(3) 0.0725(7) 0.5963(3) 0.0436(12) Uani 1 1 d . . . . .
C12 C 0.5387(2) 0.1634(7) 0.6667(3) 0.0410(12) Uani 1 1 d . . . . .
C13 C 0.3218(2) 0.2801(6) 0.5400(3) 0.0400(10) Uani 1 1 d . . . . .
C14 C 0.2966(2) 0.4250(6) 0.4923(3) 0.0385(10) Uani 1 1 d . . . . .
C15 C 0.3056(3) 0.5935(7) 0.5179(3) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.325784 0.613849 0.564538 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2845(2) 0.7272(6) 0.4736(3) 0.0406(11) Uani 1 1 d . . . . .
H16 H 0.291474 0.837498 0.490152 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2528(3) 0.6981(5) 0.4041(3) 0.0364(11) Uani 1 1 d . . . . .
C18 C 0.2432(2) 0.5301(5) 0.3780(3) 0.0366(10) Uani 1 1 d . . . . .
C19 C 0.2667(2) 0.3953(5) 0.4244(3) 0.0389(10) Uani 1 1 d . . . . .
H19 H 0.261478 0.284392 0.407889 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2270(2) 0.8333(6) 0.3590(3) 0.0415(11) Uani 1 1 d . . . . .
H20 H 0.232187 0.944039 0.375716 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1951(2) 0.8035(6) 0.2921(3) 0.0420(11) Uani 1 1 d . . . . .
C22 C 0.1874(3) 0.6344(7) 0.2668(4) 0.0455(14) Uani 1 1 d . . . . .
H22 H 0.166224 0.613956 0.220722 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2102(2) 0.5026(7) 0.3081(3) 0.0434(11) Uani 1 1 d . . . . .
H23 H 0.204136 0.392909 0.290431 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1675(2) 0.9502(7) 0.2467(3) 0.0474(12) Uani 1 1 d . . . . .
C25 C 0.6618(2) 0.6368(6) 0.6377(6) 0.0527(11) Uani 1 1 d . . . . .
H25A H 0.688904 0.722570 0.612719 0.063 Uiso 1 1 calc R U . . .
H25B H 0.691298 0.546665 0.655063 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6217(3) 0.7110(7) 0.7022(3) 0.0508(13) Uani 1 1 d . . . . .
C27 C 0.6450(4) 0.7882(8) 0.7674(4) 0.0682(16) Uani 1 1 d . . . . .
H27 H 0.691171 0.802493 0.775765 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5980(4) 0.8436(10) 0.8199(4) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.612770 0.894534 0.864342 0.095 Uiso 1 1 calc R U . . .
C29 C 0.5303(5) 0.8245(9) 0.8072(4) 0.079(2) Uani 1 1 d . . . . .
H29 H 0.499799 0.862165 0.843566 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5057(3) 0.7507(8) 0.7417(4) 0.0620(15) Uani 1 1 d . . . . .
H30 H 0.459423 0.740576 0.733238 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5526(3) 0.6919(7) 0.6888(3) 0.0474(12) Uani 1 1 d . . . . .
C32 C 0.5439(3) 0.6049(6) 0.6169(3) 0.0456(14) Uani 1 1 d . . . . .
C33 C 0.4850(3) 0.5559(8) 0.5799(3) 0.0561(14) Uani 1 1 d . . . . .
H33 H 0.442673 0.578428 0.600578 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4912(3) 0.4730(8) 0.5116(4) 0.0661(17) Uani 1 1 d . . . . .
H34 H 0.452304 0.439600 0.485889 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5537(4) 0.4387(8) 0.4807(4) 0.0654(16) Uani 1 1 d . . . . .
H35 H 0.556582 0.383352 0.434401 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6130(3) 0.4865(7) 0.5185(4) 0.0576(14) Uani 1 1 d . . . . .
H36 H 0.655314 0.462008 0.498068 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6075(2) 0.5703(7) 0.5862(3) 0.0487(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.949(3) 3_545 ?
Zn1 O1 1.949(3) . ?
Zn1 N1 2.089(4) . ?
Zn1 N2 2.097(4) . ?
O1 C13 1.270(6) . ?
O2 C13 1.241(6) . ?
O3 C24 1.221(7) . ?
O4 C24 1.287(7) . ?
N1 C1 1.318(7) . ?
N1 C12 1.364(6) . ?
N2 C10 1.323(7) . ?
N2 C11 1.355(7) . ?
C1 C2 1.396(9) . ?
C2 C3 1.350(10) . ?
C3 C4 1.390(9) . ?
C4 C12 1.402(7) . ?
C4 C5 1.444(9) . ?
C5 C6 1.335(11) . ?
C6 C7 1.410(9) . ?
C7 C8 1.403(10) . ?
C7 C11 1.405(7) . ?
C8 C9 1.335(10) . ?
C9 C10 1.394(9) . ?
C11 C12 1.440(7) . ?
C13 C14 1.507(6) . ?
C14 C19 1.358(7) . ?
C14 C15 1.419(7) . ?
C15 C16 1.380(7) . ?
C16 C17 1.399(7) . ?
C17 C18 1.420(5) . ?
C17 C20 1.427(6) . ?
C18 C23 1.414(7) . ?
C18 C19 1.424(6) . ?
C20 C21 1.361(7) . ?
C21 C22 1.419(7) . ?
C21 C24 1.513(7) . ?
C22 C23 1.350(7) . ?
C25 C37 1.502(9) . ?
C25 C26 1.507(10) . ?
C26 C27 1.383(9) . ?
C26 C31 1.393(7) . ?
C27 C28 1.384(10) . ?
C28 C29 1.364(11) . ?
C29 C30 1.385(10) . ?
C30 C31 1.396(8) . ?
C31 C32 1.456(8) . ?
C32 C33 1.390(8) . ?
C32 C37 1.396(7) . ?
C33 C34 1.380(9) . ?
C34 C35 1.377(9) . ?
C35 C36 1.400(9) . ?
C36 C37 1.373(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 126.70(13) 3_545 . ?
O4 Zn1 N1 115.74(16) 3_545 . ?
O1 Zn1 N1 106.44(15) . . ?
O4 Zn1 N2 105.32(16) 3_545 . ?
O1 Zn1 N2 113.09(15) . . ?
N1 Zn1 N2 79.88(15) . . ?
C13 O1 Zn1 107.5(3) . . ?
C24 O4 Zn1 105.3(3) . 3_564 ?
C1 N1 C12 117.1(5) . . ?
C1 N1 Zn1 130.1(4) . . ?
C12 N1 Zn1 112.8(3) . . ?
C10 N2 C11 118.5(5) . . ?
C10 N2 Zn1 128.8(4) . . ?
C11 N2 Zn1 112.7(4) . . ?
N1 C1 C2 123.1(6) . . ?
C3 C2 C1 119.4(6) . . ?
C2 C3 C4 120.3(6) . . ?
C3 C4 C12 116.7(6) . . ?
C3 C4 C5 125.1(6) . . ?
C12 C4 C5 118.1(6) . . ?
C6 C5 C4 121.9(6) . . ?
C5 C6 C7 121.4(6) . . ?
C8 C7 C11 116.5(6) . . ?
C8 C7 C6 124.3(6) . . ?
C11 C7 C6 119.2(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 120.1(7) . . ?
N2 C10 C9 121.9(6) . . ?
N2 C11 C7 122.5(6) . . ?
N2 C11 C12 117.5(5) . . ?
C7 C11 C12 120.0(5) . . ?
N1 C12 C4 123.4(5) . . ?
N1 C12 C11 117.1(5) . . ?
C4 C12 C11 119.5(5) . . ?
O2 C13 O1 123.1(5) . . ?
O2 C13 C14 120.4(5) . . ?
O1 C13 C14 116.5(4) . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 C13 120.4(4) . . ?
C15 C14 C13 119.7(5) . . ?
C16 C15 C14 120.1(5) . . ?
C15 C16 C17 120.5(4) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 C20 121.8(4) . . ?
C18 C17 C20 118.2(4) . . ?
C23 C18 C17 119.3(4) . . ?
C23 C18 C19 122.6(4) . . ?
C17 C18 C19 118.1(4) . . ?
C14 C19 C18 121.4(4) . . ?
C21 C20 C17 121.4(4) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 C24 119.7(5) . . ?
C22 C21 C24 121.1(5) . . ?
C23 C22 C21 121.4(5) . . ?
C22 C23 C18 120.5(5) . . ?
O3 C24 O4 123.6(5) . . ?
O3 C24 C21 121.3(5) . . ?
O4 C24 C21 115.1(5) . . ?
C37 C25 C26 102.7(4) . . ?
C27 C26 C31 121.0(5) . . ?
C27 C26 C25 128.9(5) . . ?
C31 C26 C25 110.1(5) . . ?
C26 C27 C28 118.4(6) . . ?
C29 C28 C27 120.8(7) . . ?
C28 C29 C30 121.8(7) . . ?
C29 C30 C31 117.9(6) . . ?
C26 C31 C30 120.0(6) . . ?
C26 C31 C32 108.4(5) . . ?
C30 C31 C32 131.6(6) . . ?
C33 C32 C37 121.0(5) . . ?
C33 C32 C31 130.0(5) . . ?
C37 C32 C31 109.0(5) . . ?
C34 C33 C32 118.1(5) . . ?
C35 C34 C33 121.3(6) . . ?
C34 C35 C36 120.5(6) . . ?
C37 C36 C35 118.7(5) . . ?
C36 C37 C32 120.3(5) . . ?
C36 C37 C25 129.9(5) . . ?
C32 C37 C25 109.7(5) . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_CBZ
_database_code_depnum_ccdc_archive 'CCDC 2366678'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H23 N3 O4 Zn'
_chemical_formula_weight         626.94

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   7.2655(2)
_cell_length_b                   20.2802(6)
_cell_length_c                   18.6210(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.1220(10)
_cell_angle_gamma                90
_cell_volume                     2739.65(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2431
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.998

_exptl_crystal_description       Clear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24638
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2691
_reflns_number_gt                2431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²+6.6594P] 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         2691
_refine_ls_number_parameters     170
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.000000 0.64611(3) 0.750000 0.0371(2) Uani 1 2 d S T P . .
O2 O 0.7335(4) 0.61819(14) 0.71418(13) 0.0445(6) Uani 1 1 d . . . . .
O1 O 0.9614(4) 0.57723(16) 0.65645(17) 0.0558(8) Uani 1 1 d . . . . .
N1 N 0.9526(4) 0.72644(15) 0.81874(16) 0.0387(7) Uani 1 1 d . . . . .
C5 C 0.5962(4) 0.49503(15) 0.49712(17) 0.0319(7) Uani 1 1 d . . . . .
C4 C 0.7192(5) 0.52145(17) 0.55101(18) 0.0355(7) Uani 1 1 d . . . . .
H4 H 0.845245 0.514820 0.547994 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6569(5) 0.55662(16) 0.60763(18) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.3424(5) 0.54128(18) 0.56243(19) 0.0376(7) Uani 1 1 d . . . . .
H1 H 0.216807 0.548045 0.566635 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7932(5) 0.58521(17) 0.66282(19) 0.0389(8) Uani 1 1 d . . . . .
C11 C 0.9767(5) 0.78536(17) 0.7867(2) 0.0379(7) Uani 1 1 d . . . . .
C2 C 0.4648(5) 0.56627(17) 0.61337(19) 0.0390(8) Uani 1 1 d . . . . .
H2 H 0.422309 0.589746 0.652051 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9128(6) 0.7255(2) 0.8876(2) 0.0544(10) Uani 1 1 d . . . . .
H7 H 0.897201 0.685092 0.910178 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9562(6) 0.8456(2) 0.8228(3) 0.0548(11) Uani 1 1 d . . . . .
N2 N 0.500000 0.7410(3) 0.750000 0.0770(17) Uani 1 2 d S T P . .
H2A H 0.499999 0.698602 0.750001 0.092 Uiso 1 2 calc R U P . .
C8 C 0.8938(7) 0.7833(3) 0.9269(3) 0.0695(15) Uani 1 1 d . . . . .
H8 H 0.866892 0.781248 0.975112 0.083 Uiso 1 1 calc R U . . .
C9 C 0.9144(7) 0.8420(3) 0.8950(3) 0.0692(14) Uani 1 1 d . . . . .
H9 H 0.900814 0.880569 0.921218 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4623(7) 0.7803(3) 0.8104(3) 0.0775(7) Uani 1 1 d . . . . .
C16 C 0.4086(7) 0.8790(3) 0.9046(3) 0.0775(7) Uani 1 1 d . U . . .
H16 H 0.390180 0.912124 0.937987 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4787(8) 0.8439(3) 0.7867(3) 0.0775(7) Uani 1 1 d . . . . .
C12 C 0.9794(8) 0.9056(2) 0.7856(3) 0.0800(17) Uani 1 1 d . . . . .
H12 H 0.966684 0.945433 0.809511 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3923(7) 0.8124(3) 0.9241(3) 0.0775(7) Uani 1 1 d . . . . .
H15 H 0.362087 0.802130 0.970721 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4192(7) 0.7630(3) 0.8775(3) 0.0775(7) Uani 1 1 d . . . . .
H14 H 0.408496 0.718998 0.890824 0.093 Uiso 1 1 calc R U . . .
C17 C 0.4520(7) 0.8947(3) 0.8358(3) 0.0775(7) Uani 1 1 d . U . . .
H17 H 0.463384 0.938504 0.822100 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.091(3) . ?
Zn1 O2 2.091(3) 2_756 ?
Zn1 N1 2.112(3) . ?
Zn1 N1 2.112(3) 2_756 ?
Zn1 O1 2.239(3) 2_756 ?
Zn1 O1 2.239(3) . ?
Zn1 C6 2.481(3) . ?
Zn1 C6 2.481(3) 2_756 ?
O2 C6 1.263(4) . ?
O1 C6 1.245(5) . ?
N1 C7 1.330(5) . ?
N1 C11 1.351(5) . ?
C5 C4 1.412(5) . ?
C5 C5 1.423(6) 5_666 ?
C5 C1 1.423(5) 5_666 ?
C4 C3 1.370(5) . ?
C3 C2 1.419(5) . ?
C3 C6 1.504(4) . ?
C1 C2 1.362(5) . ?
C11 C10 1.407(5) . ?
C11 C11 1.425(7) 2_756 ?
C7 C8 1.393(7) . ?
C10 C9 1.396(8) . ?
C10 C12 1.415(7) . ?
N2 C13 1.417(7) . ?
N2 C13 1.417(7) 2_656 ?
C8 C9 1.342(8) . ?
C13 C14 1.350(9) . ?
C13 C18 1.372(9) . ?
C16 C17 1.373(8) . ?
C16 C15 1.405(9) . ?
C18 C17 1.397(8) . ?
C18 C18 1.419(13) 2_656 ?
C12 C12 1.374(13) 2_756 ?
C15 C14 1.348(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 148.58(16) . 2_756 ?
O2 Zn1 N1 102.91(11) . . ?
O2 Zn1 N1 101.21(11) 2_756 . ?
O2 Zn1 N1 101.20(11) . 2_756 ?
O2 Zn1 N1 102.91(11) 2_756 2_756 ?
N1 Zn1 N1 79.03(16) . 2_756 ?
O2 Zn1 O1 98.85(11) . 2_756 ?
O2 Zn1 O1 60.54(10) 2_756 2_756 ?
N1 Zn1 O1 91.57(12) . 2_756 ?
N1 Zn1 O1 159.30(11) 2_756 2_756 ?
O2 Zn1 O1 60.54(10) . . ?
O2 Zn1 O1 98.85(10) 2_756 . ?
N1 Zn1 O1 159.30(11) . . ?
N1 Zn1 O1 91.57(12) 2_756 . ?
O1 Zn1 O1 102.78(18) 2_756 . ?
O2 Zn1 C6 30.59(11) . . ?
O2 Zn1 C6 126.25(12) 2_756 . ?
N1 Zn1 C6 131.90(12) . . ?
N1 Zn1 C6 95.76(11) 2_756 . ?
O1 Zn1 C6 104.15(11) 2_756 . ?
O1 Zn1 C6 30.03(11) . . ?
O2 Zn1 C6 126.25(12) . 2_756 ?
O2 Zn1 C6 30.59(11) 2_756 2_756 ?
N1 Zn1 C6 95.76(11) . 2_756 ?
N1 Zn1 C6 131.90(12) 2_756 2_756 ?
O1 Zn1 C6 30.03(11) 2_756 2_756 ?
O1 Zn1 C6 104.15(11) . 2_756 ?
C6 Zn1 C6 120.28(16) . 2_756 ?
C6 O2 Zn1 92.0(2) . . ?
C6 O1 Zn1 85.8(2) . . ?
C7 N1 C11 118.6(3) . . ?
C7 N1 Zn1 128.6(3) . . ?
C11 N1 Zn1 112.6(2) . . ?
C4 C5 C5 118.6(4) . 5_666 ?
C4 C5 C1 122.5(3) . 5_666 ?
C5 C5 C1 118.9(4) 5_666 5_666 ?
C3 C4 C5 121.4(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C6 119.6(3) . . ?
C2 C3 C6 120.6(3) . . ?
C2 C1 C5 121.0(3) . 5_666 ?
O1 C6 O2 121.4(3) . . ?
O1 C6 C3 119.9(3) . . ?
O2 C6 C3 118.8(3) . . ?
O1 C6 Zn1 64.16(19) . . ?
O2 C6 Zn1 57.42(17) . . ?
C3 C6 Zn1 172.7(2) . . ?
N1 C11 C10 122.5(4) . . ?
N1 C11 C11 117.8(2) . 2_756 ?
C10 C11 C11 119.7(3) . 2_756 ?
C1 C2 C3 120.3(3) . . ?
N1 C7 C8 121.8(5) . . ?
C9 C10 C11 116.7(4) . . ?
C9 C10 C12 123.7(4) . . ?
C11 C10 C12 119.6(5) . . ?
C13 N2 C13 111.7(7) . 2_656 ?
C9 C8 C7 119.9(4) . . ?
C8 C9 C10 120.5(4) . . ?
C14 C13 C18 124.8(6) . . ?
C14 C13 N2 130.8(6) . . ?
C18 C13 N2 104.4(6) . . ?
C17 C16 C15 119.4(6) . . ?
C13 C18 C17 117.7(6) . . ?
C13 C18 C18 109.7(4) . 2_656 ?
C17 C18 C18 132.6(4) . 2_656 ?
C12 C12 C10 120.7(3) 2_756 . ?
C14 C15 C16 122.1(6) . . ?
C15 C14 C13 116.9(7) . . ?
C16 C17 C18 119.1(6) . . ?

_refine_diff_density_max         1.459
_refine_diff_density_min         -0.647
_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_DBT
_database_code_depnum_ccdc_archive 'CCDC 2366680'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 N2 O4 S Zn'
_chemical_formula_weight         643.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9306(3)
_cell_length_b                   17.5614(8)
_cell_length_c                   20.1609(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.522(2)
_cell_angle_gamma                90
_cell_volume                     2760.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5009
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.38

_exptl_crystal_description       Clear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.013
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64519
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.2125
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5426
_reflns_number_gt                2969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+2.3004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5426
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.57054(7) 0.75039(4) 0.64524(3) 0.0411(2) Uani 1 1 d . . . . .
S1 S 1.2200(2) 0.73771(9) 0.92642(7) 0.0572(4) Uani 1 1 d . . . . .
O1 O 0.5207(5) 0.8842(3) 0.5849(2) 0.0777(14) Uani 1 1 d . . . . .
O2 O 0.3477(5) 0.7926(2) 0.60631(17) 0.0536(10) Uani 1 1 d . . . . .
O3 O 0.5552(5) 0.6253(2) 0.57212(18) 0.0570(10) Uani 1 1 d . . . . .
O4 O 0.7504(4) 0.7152(2) 0.59790(17) 0.0476(9) Uani 1 1 d . . . . .
N1 N 0.6983(5) 0.8065(2) 0.73107(19) 0.0401(10) Uani 1 1 d . . . . .
N2 N 0.5204(5) 0.6766(2) 0.7208(2) 0.0402(10) Uani 1 1 d . . . . .
C1 C -0.0823(6) 0.9860(3) 0.5048(2) 0.0417(13) Uani 1 1 d . . . . .
C2 C -0.0927(7) 0.9181(3) 0.5396(3) 0.0498(14) Uani 1 1 d . . . . .
H2 H -0.198481 0.900057 0.546435 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0543(7) 0.8781(3) 0.5637(3) 0.0485(14) Uani 1 1 d . . . . .
H3 H 0.045751 0.832580 0.586485 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2173(7) 0.9033(3) 0.5554(2) 0.0451(14) Uani 1 1 d . . . . .
C5 C 0.2316(7) 0.9695(3) 0.5224(3) 0.0470(14) Uani 1 1 d . . . . .
H5 H 0.339495 0.986508 0.517178 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3769(8) 0.8586(4) 0.5840(3) 0.0515(15) Uani 1 1 d . . . . .
C7 C 1.0864(6) 0.5129(3) 0.5042(2) 0.0354(12) Uani 1 1 d . . . . .
C8 C 1.1277(6) 0.5853(3) 0.5336(2) 0.0421(13) Uani 1 1 d . . . . .
H8 H 1.239503 0.603351 0.538708 0.051 Uiso 1 1 calc R U . . .
C9 C 1.0045(7) 0.6289(3) 0.5546(2) 0.0423(13) Uani 1 1 d . . . . .
H9 H 1.033952 0.676011 0.574354 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8345(6) 0.6034(3) 0.5468(2) 0.0384(12) Uani 1 1 d . . . . .
C11 C 0.7905(6) 0.5347(3) 0.5187(2) 0.0391(12) Uani 1 1 d . . . . .
H11 H 0.677592 0.518173 0.514221 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7008(7) 0.6504(3) 0.5726(2) 0.0421(13) Uani 1 1 d . . . . .
C13 C 0.7895(7) 0.8706(3) 0.7352(3) 0.0514(14) Uani 1 1 d . . . . .
H13 H 0.801059 0.895665 0.695652 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8690(7) 0.9016(4) 0.7975(3) 0.0615(17) Uani 1 1 d . . . . .
H14 H 0.930855 0.946745 0.798979 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8542(7) 0.8648(4) 0.8551(3) 0.0584(16) Uani 1 1 d . . . . .
H15 H 0.907434 0.884730 0.896366 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7599(7) 0.7972(3) 0.8534(3) 0.0467(14) Uani 1 1 d . . . . .
C17 C 0.7365(7) 0.7549(4) 0.9121(3) 0.0587(16) Uani 1 1 d . . . . .
H17 H 0.784253 0.772816 0.954845 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6462(8) 0.6895(4) 0.9059(3) 0.0615(17) Uani 1 1 d . . . . .
H18 H 0.633609 0.662857 0.944518 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5691(7) 0.6599(3) 0.8412(3) 0.0472(14) Uani 1 1 d . . . . .
C20 C 0.4776(7) 0.5917(4) 0.8331(3) 0.0589(16) Uani 1 1 d . . . . .
H20 H 0.464053 0.562787 0.870411 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4086(8) 0.5682(4) 0.7698(3) 0.0621(17) Uani 1 1 d . . . . .
H21 H 0.345431 0.523326 0.763405 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4329(7) 0.6114(3) 0.7147(3) 0.0510(14) Uani 1 1 d . . . . .
H22 H 0.386116 0.594096 0.671629 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5885(6) 0.7003(3) 0.7839(2) 0.0391(12) Uani 1 1 d . . . . .
C24 C 0.6840(6) 0.7699(3) 0.7893(2) 0.0380(13) Uani 1 1 d . . . . .
C25 C 1.1190(7) 0.6860(3) 0.8573(2) 0.0467(14) Uani 1 1 d . . . . .
C26 C 1.0337(7) 0.6169(4) 0.8597(3) 0.0624(17) Uani 1 1 d . . . . .
H26 H 1.027185 0.594556 0.900952 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9588(8) 0.5818(4) 0.8001(3) 0.0668(18) Uani 1 1 d . . . . .
H27 H 0.903626 0.535165 0.800872 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9672(8) 0.6171(4) 0.7390(3) 0.0609(17) Uani 1 1 d . . . . .
H28 H 0.915214 0.593882 0.698992 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0494(7) 0.6847(4) 0.7362(3) 0.0551(16) Uani 1 1 d . . . . .
H29 H 1.053319 0.707095 0.694734 0.066 Uiso 1 1 calc R U . . .
C30 C 1.1275(7) 0.7201(3) 0.7957(3) 0.0452(14) Uani 1 1 d . . . . .
C31 C 1.2196(6) 0.7914(3) 0.8046(2) 0.0426(13) Uani 1 1 d . . . . .
C32 C 1.2556(7) 0.8439(4) 0.7573(3) 0.0565(16) Uani 1 1 d . . . . .
H32 H 1.220668 0.834342 0.711531 0.068 Uiso 1 1 calc R U . . .
C33 C 1.3419(8) 0.9093(4) 0.7779(4) 0.0708(19) Uani 1 1 d . . . . .
H33 H 1.363989 0.944233 0.745868 0.085 Uiso 1 1 calc R U . . .
C34 C 1.3969(8) 0.9247(4) 0.8454(4) 0.0714(19) Uani 1 1 d . . . . .
H34 H 1.455181 0.969771 0.858284 0.086 Uiso 1 1 calc R U . . .
C35 C 1.3669(7) 0.8744(4) 0.8936(3) 0.0613(16) Uani 1 1 d . . . . .
H35 H 1.406014 0.884308 0.939117 0.074 Uiso 1 1 calc R U . . .
C36 C 1.2764(7) 0.8079(3) 0.8730(3) 0.0477(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.945(4) . ?
Zn1 O4 1.956(3) . ?
Zn1 N1 2.087(4) . ?
Zn1 N2 2.093(4) . ?
S1 C25 1.732(6) . ?
S1 C36 1.747(6) . ?
O1 C6 1.223(7) . ?
O2 C6 1.279(7) . ?
O3 C12 1.235(6) . ?
O4 C12 1.279(6) . ?
N1 C13 1.332(7) . ?
N1 C24 1.361(6) . ?
N2 C22 1.333(7) . ?
N2 C23 1.353(6) . ?
C1 C2 1.394(7) . ?
C1 C5 1.440(7) 3_576 ?
C1 C1 1.441(10) 3_576 ?
C2 C3 1.372(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.356(7) . ?
C4 C6 1.511(7) . ?
C7 C8 1.415(7) . ?
C7 C7 1.424(9) 3_766 ?
C7 C11 1.425(6) 3_766 ?
C8 C9 1.367(6) . ?
C9 C10 1.402(7) . ?
C10 C11 1.351(7) . ?
C10 C12 1.509(7) . ?
C13 C14 1.407(8) . ?
C14 C15 1.353(8) . ?
C15 C16 1.400(8) . ?
C16 C24 1.408(7) . ?
C16 C17 1.438(8) . ?
C17 C18 1.347(8) . ?
C18 C19 1.432(8) . ?
C19 C23 1.389(7) . ?
C19 C20 1.395(8) . ?
C20 C21 1.358(8) . ?
C21 C22 1.387(8) . ?
C23 C24 1.431(7) . ?
C25 C30 1.392(7) . ?
C25 C26 1.395(8) . ?
C26 C27 1.383(8) . ?
C27 C28 1.392(8) . ?
C28 C29 1.360(8) . ?
C29 C30 1.392(8) . ?
C30 C31 1.444(8) . ?
C31 C32 1.393(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.362(9) . ?
C33 C34 1.377(9) . ?
C34 C35 1.366(8) . ?
C35 C36 1.394(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 127.85(15) . . ?
O2 Zn1 N1 114.98(15) . . ?
O4 Zn1 N1 105.49(16) . . ?
O2 Zn1 N2 104.51(16) . . ?
O4 Zn1 N2 114.32(15) . . ?
N1 Zn1 N2 79.46(17) . . ?
C25 S1 C36 90.4(3) . . ?
C6 O2 Zn1 106.1(4) . . ?
C12 O4 Zn1 106.1(3) . . ?
C13 N1 C24 118.4(5) . . ?
C13 N1 Zn1 128.8(4) . . ?
C24 N1 Zn1 112.8(3) . . ?
C22 N2 C23 117.7(5) . . ?
C22 N2 Zn1 129.0(4) . . ?
C23 N2 Zn1 113.4(3) . . ?
C2 C1 C5 122.4(5) . 3_576 ?
C2 C1 C1 119.8(6) . 3_576 ?
C5 C1 C1 117.8(6) 3_576 3_576 ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 122.5(6) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C6 119.6(5) . . ?
C3 C4 C6 121.1(5) . . ?
C4 C5 C1 121.0(5) . 3_576 ?
O1 C6 O2 123.8(5) . . ?
O1 C6 C4 121.9(6) . . ?
O2 C6 C4 114.3(5) . . ?
C8 C7 C7 118.7(6) . 3_766 ?
C8 C7 C11 122.9(4) . 3_766 ?
C7 C7 C11 118.3(6) 3_766 3_766 ?
C9 C8 C7 120.6(5) . . ?
C8 C9 C10 120.9(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C12 119.3(5) . . ?
C9 C10 C12 120.5(5) . . ?
C10 C11 C7 121.4(5) . 3_766 ?
O3 C12 O4 122.7(5) . . ?
O3 C12 C10 121.1(5) . . ?
O4 C12 C10 116.1(5) . . ?
N1 C13 C14 122.2(6) . . ?
C15 C14 C13 119.1(6) . . ?
C14 C15 C16 120.9(5) . . ?
C15 C16 C24 116.6(5) . . ?
C15 C16 C17 124.6(5) . . ?
C24 C16 C17 118.8(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 121.7(6) . . ?
C23 C19 C20 118.4(5) . . ?
C23 C19 C18 118.6(6) . . ?
C20 C19 C18 123.0(6) . . ?
C21 C20 C19 118.9(6) . . ?
C20 C21 C22 119.7(6) . . ?
N2 C22 C21 122.7(5) . . ?
N2 C23 C19 122.6(5) . . ?
N2 C23 C24 116.7(4) . . ?
C19 C23 C24 120.7(5) . . ?
N1 C24 C16 122.8(5) . . ?
N1 C24 C23 117.7(4) . . ?
C16 C24 C23 119.5(5) . . ?
C30 C25 C26 120.6(5) . . ?
C30 C25 S1 113.7(5) . . ?
C26 C25 S1 125.7(4) . . ?
C27 C26 C25 119.4(6) . . ?
C26 C27 C28 119.2(6) . . ?
C29 C28 C27 121.7(6) . . ?
C28 C29 C30 119.8(5) . . ?
C25 C30 C29 119.3(6) . . ?
C25 C30 C31 111.6(5) . . ?
C29 C30 C31 129.1(5) . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 C30 130.7(5) . . ?
C36 C31 C30 111.5(5) . . ?
C33 C32 C31 120.3(6) . . ?
C32 C33 C34 121.1(6) . . ?
C35 C34 C33 120.8(7) . . ?
C34 C35 C36 118.5(6) . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 S1 125.7(5) . . ?
C31 C36 S1 112.9(4) . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_DBF
_database_code_depnum_ccdc_archive 'CCDC 2366679'
loop_
_audit_author_name
_audit_author_address
'Rohan Jena'
;JNCASR
India
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 N2 O5 Zn'
_chemical_formula_weight         627.92

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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   19.7165(5)
_cell_length_b                   7.9538(2)
_cell_length_c                   17.5159(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2746.86(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.27

_exptl_crystal_description       Clear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110005
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5389
_reflns_number_gt                4709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+0.5168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5389
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.60354(2) 0.11452(5) 0.64259(4) 0.03871(13) Uani 1 1 d . . . . .
O1 O 0.68292(19) 0.1275(4) 0.5172(2) 0.0605(11) Uani 1 1 d . . . . .
O2 O 0.65191(14) 0.3101(4) 0.60559(16) 0.0480(7) Uani 1 1 d . . . . .
O3 O 0.85562(15) 0.9097(4) 0.18277(18) 0.0538(8) Uani 1 1 d . . . . .
O4 O 0.8383(2) 1.0882(4) 0.2778(3) 0.0698(11) Uani 1 1 d . . . . .
O5 O 0.34702(14) 0.6350(4) 0.6375(4) 0.0708(9) Uani 1 1 d . . . . .
N1 N 0.52703(16) 0.0287(4) 0.56975(19) 0.0417(8) Uani 1 1 d . . . . .
N2 N 0.51778(17) 0.2023(4) 0.70075(19) 0.0421(8) Uani 1 1 d . . . . .
C1 C 0.5329(3) -0.0545(6) 0.5045(3) 0.0565(12) Uani 1 1 d . . . . .
H1 H 0.576063 -0.079747 0.486353 0.068 Uiso 1 1 calc R U . . .
C2 C 0.4771(4) -0.1052(7) 0.4622(3) 0.0758(18) Uani 1 1 d . . . . .
H2 H 0.483223 -0.162428 0.416410 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4148(3) -0.0721(7) 0.4871(3) 0.0718(16) Uani 1 1 d . . . . .
H3 H 0.377439 -0.107054 0.458889 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4053(2) 0.0156(6) 0.5561(3) 0.0572(13) Uani 1 1 d . . . . .
C5 C 0.3406(3) 0.0598(8) 0.5864(4) 0.0747(16) Uani 1 1 d . . . . .
H5 H 0.301444 0.026297 0.560945 0.090 Uiso 1 1 calc R U . . .
C6 C 0.3354(2) 0.1486(7) 0.6509(6) 0.0733(19) Uani 1 1 d . . . . .
H6 H 0.292523 0.176365 0.669134 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3943(2) 0.2026(6) 0.6931(3) 0.0580(13) Uani 1 1 d . . . . .
C8 C 0.3929(3) 0.2966(7) 0.7604(4) 0.0719(16) Uani 1 1 d . . . . .
H8 H 0.351478 0.328994 0.781104 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4512(3) 0.3413(7) 0.7959(3) 0.0692(16) Uani 1 1 d . . . . .
H9 H 0.450090 0.404864 0.840482 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5136(3) 0.2900(6) 0.7644(3) 0.0552(12) Uani 1 1 d . . . . .
H10 H 0.553452 0.319302 0.789517 0.066 Uiso 1 1 calc R U . . .
C11 C 0.45900(19) 0.1589(6) 0.6649(2) 0.0421(11) Uani 1 1 d . . . . .
C12 C 0.4641(2) 0.0654(6) 0.5950(2) 0.0428(10) Uani 1 1 d . . . . .
C13 C 0.67950(19) 0.2725(5) 0.5420(2) 0.0415(9) Uani 1 1 d . . . . .
C14 C 0.70583(19) 0.4176(5) 0.4954(2) 0.0387(9) Uani 1 1 d . . . . .
C15 C 0.6969(2) 0.5850(5) 0.5218(3) 0.0420(10) Uani 1 1 d . . . . .
H15 H 0.676710 0.603967 0.569007 0.050 Uiso 1 1 calc R U . . .
C16 C 0.71768(19) 0.7195(5) 0.4783(2) 0.0398(9) Uani 1 1 d . . . . .
H16 H 0.710433 0.828558 0.495573 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7498(2) 0.6924(4) 0.4080(2) 0.0360(9) Uani 1 1 d . . . . .
C18 C 0.7598(2) 0.5255(4) 0.3809(2) 0.0358(9) Uani 1 1 d . . . . .
C19 C 0.73598(19) 0.3902(5) 0.4268(2) 0.0390(8) Uani 1 1 d . . . . .
H19 H 0.741170 0.280457 0.409477 0.047 Uiso 1 1 calc R U . . .
C20 C 0.77552(19) 0.8276(5) 0.3628(2) 0.0403(9) Uani 1 1 d . . . . .
H20 H 0.770012 0.937429 0.379833 0.048 Uiso 1 1 calc R U . . .
C21 C 0.80774(19) 0.7997(5) 0.2957(2) 0.0411(9) Uani 1 1 d . . . . .
C22 C 0.8161(2) 0.6329(5) 0.2693(3) 0.0447(12) Uani 1 1 d . . . . .
H22 H 0.837468 0.614129 0.222798 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7934(2) 0.4995(6) 0.3106(2) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.800118 0.390745 0.292595 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8358(2) 0.9467(6) 0.2500(3) 0.0479(11) Uani 1 1 d . . . . .
C25 C 0.3803(3) 0.7069(6) 0.6981(3) 0.0607(13) Uani 1 1 d . . . . .
C26 C 0.3483(3) 0.7825(7) 0.7604(4) 0.0792(16) Uani 1 1 d . . . . .
H26 H 0.301370 0.791989 0.763649 0.095 Uiso 1 1 calc R U . . .
C27 C 0.3906(4) 0.8420(8) 0.8164(4) 0.087(2) Uani 1 1 d . . . . .
H27 H 0.371754 0.893737 0.859012 0.104 Uiso 1 1 calc R U . . .
C28 C 0.4593(4) 0.8277(8) 0.8117(4) 0.0853(19) Uani 1 1 d . . . . .
H28 H 0.485802 0.868600 0.851569 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4907(3) 0.7554(7) 0.7504(3) 0.0705(15) Uani 1 1 d . . . . .
H29 H 0.537679 0.747985 0.748039 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4504(2) 0.6933(6) 0.6918(3) 0.0536(11) Uani 1 1 d . . . . .
C31 C 0.4621(2) 0.6044(5) 0.6201(2) 0.0511(13) Uani 1 1 d . . . . .
C32 C 0.5175(2) 0.5493(7) 0.5811(3) 0.0615(13) Uani 1 1 d . . . . .
H32 H 0.560846 0.568206 0.600336 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5089(3) 0.4647(7) 0.5125(3) 0.0727(16) Uani 1 1 d . . . . .
H33 H 0.546475 0.427365 0.485242 0.087 Uiso 1 1 calc R U . . .
C34 C 0.4434(3) 0.4357(7) 0.4846(3) 0.0732(16) Uani 1 1 d . . . . .
H34 H 0.437784 0.379187 0.438592 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3873(3) 0.4896(7) 0.5243(3) 0.0657(14) Uani 1 1 d . . . . .
H35 H 0.343558 0.469777 0.506560 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3987(2) 0.5731(6) 0.5906(3) 0.0559(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.936(3) . ?
Zn1 O3 1.949(3) 3_645 ?
Zn1 N1 2.090(3) . ?
Zn1 N2 2.094(3) . ?
Zn1 C24 2.599(4) 3_645 ?
O1 C13 1.235(5) . ?
O2 C13 1.274(5) . ?
O3 C24 1.276(6) . ?
O4 C24 1.228(6) . ?
O5 C25 1.373(8) . ?
O5 C36 1.398(7) . ?
N1 C1 1.327(5) . ?
N1 C12 1.350(5) . ?
N2 C10 1.318(6) . ?
N2 C11 1.362(5) . ?
C1 C2 1.386(8) . ?
C2 C3 1.329(9) . ?
C3 C4 1.407(8) . ?
C4 C12 1.402(6) . ?
C4 C5 1.426(8) . ?
C5 C6 1.337(10) . ?
C6 C7 1.441(8) . ?
C7 C8 1.397(8) . ?
C7 C11 1.412(6) . ?
C8 C9 1.355(8) . ?
C9 C10 1.408(7) . ?
C11 C12 1.437(6) . ?
C13 C14 1.506(5) . ?
C14 C19 1.358(6) . ?
C14 C15 1.420(6) . ?
C15 C16 1.376(6) . ?
C16 C17 1.401(6) . ?
C17 C18 1.424(5) . ?
C17 C20 1.428(5) . ?
C18 C23 1.413(5) . ?
C18 C19 1.423(5) . ?
C20 C21 1.354(6) . ?
C21 C22 1.414(6) . ?
C21 C24 1.520(6) . ?
C22 C23 1.360(6) . ?
C25 C30 1.390(7) . ?
C25 C26 1.397(8) . ?
C26 C27 1.372(9) . ?
C27 C28 1.362(9) . ?
C28 C29 1.365(9) . ?
C29 C30 1.388(7) . ?
C30 C31 1.459(7) . ?
C31 C32 1.362(7) . ?
C31 C36 1.375(7) . ?
C32 C33 1.388(8) . ?
C33 C34 1.400(8) . ?
C34 C35 1.376(8) . ?
C35 C36 1.356(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 126.09(12) . 3_645 ?
O2 Zn1 N1 114.42(13) . . ?
O3 Zn1 N1 104.22(13) 3_645 . ?
O2 Zn1 N2 107.02(12) . . ?
O3 Zn1 N2 115.89(13) 3_645 . ?
N1 Zn1 N2 79.81(13) . . ?
O2 Zn1 C24 115.35(13) . 3_645 ?
O3 Zn1 C24 28.23(15) 3_645 3_645 ?
N1 Zn1 C24 127.34(14) . 3_645 ?
N2 Zn1 C24 101.00(14) . 3_645 ?
C13 O2 Zn1 108.3(3) . . ?
C24 O3 Zn1 105.5(3) . 3_664 ?
C25 O5 C36 104.6(4) . . ?
C1 N1 C12 118.1(4) . . ?
C1 N1 Zn1 128.8(3) . . ?
C12 N1 Zn1 113.2(3) . . ?
C10 N2 C11 118.1(4) . . ?
C10 N2 Zn1 129.7(3) . . ?
C11 N2 Zn1 112.3(3) . . ?
N1 C1 C2 122.4(5) . . ?
C3 C2 C1 120.0(6) . . ?
C2 C3 C4 120.2(5) . . ?
C12 C4 C3 116.6(5) . . ?
C12 C4 C5 119.2(5) . . ?
C3 C4 C5 124.2(5) . . ?
C6 C5 C4 120.9(5) . . ?
C5 C6 C7 122.0(5) . . ?
C8 C7 C11 116.3(5) . . ?
C8 C7 C6 125.2(5) . . ?
C11 C7 C6 118.4(5) . . ?
C9 C8 C7 120.8(5) . . ?
C8 C9 C10 119.0(5) . . ?
N2 C10 C9 122.6(5) . . ?
N2 C11 C7 123.1(4) . . ?
N2 C11 C12 117.7(4) . . ?
C7 C11 C12 119.2(4) . . ?
N1 C12 C4 122.7(5) . . ?
N1 C12 C11 117.1(4) . . ?
C4 C12 C11 120.3(4) . . ?
O1 C13 O2 123.4(4) . . ?
O1 C13 C14 120.4(4) . . ?
O2 C13 C14 116.1(4) . . ?
C19 C14 C15 119.5(4) . . ?
C19 C14 C13 120.5(4) . . ?
C15 C14 C13 120.0(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 120.1(4) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 C20 122.1(3) . . ?
C18 C17 C20 117.9(3) . . ?
C23 C18 C19 122.5(3) . . ?
C23 C18 C17 119.5(3) . . ?
C19 C18 C17 118.1(3) . . ?
C14 C19 C18 121.6(3) . . ?
C21 C20 C17 121.7(4) . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 C24 120.1(4) . . ?
C22 C21 C24 120.5(4) . . ?
C23 C22 C21 121.4(4) . . ?
C22 C23 C18 120.2(4) . . ?
O4 C24 O3 124.4(4) . . ?
O4 C24 C21 120.7(4) . . ?
O3 C24 C21 114.9(4) . . ?
O4 C24 Zn1 78.3(3) . 3_664 ?
O3 C24 Zn1 46.26(19) . 3_664 ?
C21 C24 Zn1 160.6(4) . 3_664 ?
O5 C25 C30 112.5(5) . . ?
O5 C25 C26 124.5(5) . . ?
C30 C25 C26 123.0(5) . . ?
C27 C26 C25 115.6(6) . . ?
C28 C27 C26 122.2(7) . . ?
C27 C28 C29 122.2(7) . . ?
C28 C29 C30 118.2(6) . . ?
C29 C30 C25 118.8(5) . . ?
C29 C30 C31 136.0(5) . . ?
C25 C30 C31 105.2(5) . . ?
C32 C31 C36 118.9(5) . . ?
C32 C31 C30 135.5(5) . . ?
C36 C31 C30 105.6(4) . . ?
C31 C32 C33 119.5(5) . . ?
C32 C33 C34 119.7(5) . . ?
C35 C34 C33 121.0(6) . . ?
C36 C35 C34 116.9(5) . . ?
C35 C36 C31 124.1(5) . . ?
C35 C36 O5 123.7(5) . . ?
C31 C36 O5 112.2(5) . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039



