# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_bdzn_a
_database_code_depnum_ccdc_archive 'CCDC 1885776'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2020-08-18 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            'C38 H32 N2 O6 Zn'
_chemical_formula_weight         678.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   15.7865(16)
_cell_length_b                   15.7979(16)
_cell_length_c                   14.0932(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.559(3)
_cell_angle_gamma                90
_cell_volume                     3221.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.09

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1408.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            62935
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         64.446
_diffrn_reflns_theta_full        64.446
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5418
_reflns_number_gt                5028
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0199P)²+19.3326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5248
_refine_ls_number_parameters     436
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.53329(3) 0.09182(3) 0.60626(4) 0.01105(15) Uani 1 1 d . . . . .
O3 O 0.55119(18) 0.36738(17) 0.2551(2) 0.0166(6) Uani 1 1 d . . . . .
O4 O 0.53579(18) 0.26161(17) 0.1471(2) 0.0160(6) Uani 1 1 d . . . . .
O2 O 0.45915(18) 0.02861(17) 0.3461(2) 0.0172(6) Uani 1 1 d . . . . .
O1 O 0.52920(19) 0.12661(18) 0.4676(2) 0.0202(6) Uani 1 1 d . . . . .
N2 N 0.3841(2) 0.0982(2) 0.5502(2) 0.0153(7) Uani 1 1 d . . . . .
N1 N 0.6807(2) 0.0968(2) 0.6526(2) 0.0159(7) Uani 1 1 d . . . . .
O6 O 0.4802(2) 0.4647(3) 0.3693(3) 0.0400(9) Uani 1 1 d D . . . .
H6A H 0.493(4) 0.439(3) 0.427(3) 0.060 Uiso 1 1 d D U . . .
H6B H 0.507(4) 0.436(3) 0.337(4) 0.060 Uiso 1 1 d D U . . .
O5 O 0.5430(2) 0.6154(2) 0.4686(3) 0.0421(9) Uani 1 1 d D . . . .
H5A H 0.515(4) 0.661(2) 0.443(4) 0.063 Uiso 1 1 d D U . . .
H5B H 0.515(4) 0.573(2) 0.434(4) 0.063 Uiso 1 1 d D U . . .
C37 C 0.4999(2) 0.0979(2) 0.3776(3) 0.0121(8) Uani 1 1 d . . . . .
C39 C 0.5424(2) 0.2312(2) 0.3168(3) 0.0135(8) Uani 1 1 d . . . . .
H39 H 0.562638 0.251865 0.385620 0.016 Uiso 1 1 calc R U . . .
C38 C 0.5134(3) 0.1515(2) 0.2974(3) 0.0128(8) Uani 1 1 d . . . . .
H38 H 0.500917 0.128087 0.231018 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3344(3) 0.1497(3) 0.4719(3) 0.0183(9) Uani 1 1 d . . . . .
H24 H 0.366529 0.184594 0.442423 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3375(3) 0.0512(3) 0.5928(3) 0.0187(9) Uani 1 1 d . . . . .
H20 H 0.371366 0.015656 0.649744 0.022 Uiso 1 1 calc R U . . .
C40 C 0.5444(2) 0.2890(2) 0.2343(3) 0.0138(8) Uani 1 1 d . . . . .
C4 C 0.8325(3) 0.0385(3) 0.7263(3) 0.0193(9) Uani 1 1 d . . . . .
H4 H 0.871844 -0.005969 0.764589 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7159(3) 0.1627(3) 0.6196(3) 0.0187(9) Uani 1 1 d . . . . .
H7 H 0.675281 0.207004 0.583151 0.022 Uiso 1 1 calc R U . . .
C10 C 1.1088(3) 0.1761(3) 0.7075(3) 0.0179(9) Uani 1 1 d . . . . .
C3 C 0.7400(3) 0.0364(3) 0.7064(3) 0.0170(9) Uani 1 1 d . . . . .
H3 H 0.717057 -0.010004 0.731979 0.020 Uiso 1 1 calc R U . . .
C31 C -0.2273(3) 0.1156(3) 0.1685(3) 0.0196(9) Uani 1 1 d . . . . .
C19 C 1.1429(3) 0.2380(3) 0.6563(3) 0.0180(9) Uani 1 1 d . . . . .
C21 C 0.2424(3) 0.0527(3) 0.5570(3) 0.0182(9) Uani 1 1 d . . . . .
H21 H 0.212198 0.018410 0.589300 0.022 Uiso 1 1 calc R U . . .
C14 C 1.2406(3) 0.2444(3) 0.6855(3) 0.0200(9) Uani 1 1 d . . . . .
C32 C -0.1296(3) 0.1149(2) 0.2006(3) 0.0187(9) Uani 1 1 d . . . . .
C9 C 1.0101(3) 0.1708(3) 0.6855(3) 0.0184(9) Uani 1 1 d . . . . .
H9 H 0.972940 0.217628 0.650727 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8689(3) 0.1057(3) 0.6903(3) 0.0181(9) Uani 1 1 d . . . . .
C12 C 1.2672(3) 0.1301(3) 0.8086(3) 0.0252(10) Uani 1 1 d . . . . .
H12 H 1.308418 0.092808 0.858787 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1904(3) 0.1043(3) 0.4738(3) 0.0164(8) Uani 1 1 d . . . . .
C27 C -0.0715(3) 0.1302(3) 0.3074(3) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.0303(3) 0.1317(3) 0.3436(3) 0.0182(9) Uani 1 1 d . . . . .
H26 H 0.055512 0.154871 0.298327 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0889(3) 0.1029(3) 0.4346(3) 0.0191(9) Uani 1 1 d . . . . .
H25 H 0.062779 0.079041 0.478749 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8072(3) 0.1690(3) 0.6357(3) 0.0186(9) Uani 1 1 d . . . . .
H6 H 0.828337 0.216384 0.609707 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0850(3) 0.2917(3) 0.5763(3) 0.0229(10) Uani 1 1 d . . . . .
H18 H 1.019865 0.287296 0.554139 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0939(3) 0.0991(3) 0.1242(3) 0.0222(9) Uani 1 1 d . . . . .
H33 H -0.028984 0.096546 0.143954 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1126(3) 0.1454(3) 0.3758(3) 0.0233(10) Uani 1 1 d . . . . .
H28 H -0.074650 0.155595 0.446560 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9675(3) 0.1071(3) 0.7092(3) 0.0201(9) Uani 1 1 d . . . . .
H8 H 1.003399 0.058649 0.740841 0.024 Uiso 1 1 calc R U . . .
C34 C -0.1519(3) 0.0875(3) 0.0225(3) 0.0292(10) Uani 1 1 d . . . . .
H34 H -0.126610 0.078161 -0.027516 0.035 Uiso 1 1 calc R U . . .
C30 C -0.2653(3) 0.1314(3) 0.2426(3) 0.0248(10) Uani 1 1 d . . . . .
H30 H -0.330467 0.131741 0.221608 0.030 Uiso 1 1 calc R U . . .
C11 C 1.1718(3) 0.1245(3) 0.7817(3) 0.0217(9) Uani 1 1 d . . . . .
H11 H 1.149572 0.083779 0.815741 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2396(3) 0.1546(3) 0.4321(3) 0.0197(9) Uani 1 1 d . . . . .
H23 H 0.207769 0.192014 0.376483 0.024 Uiso 1 1 calc R U . . .
C29 C -0.2090(3) 0.1460(3) 0.3436(3) 0.0260(10) Uani 1 1 d . . . . .
H29 H -0.235223 0.156695 0.392495 0.031 Uiso 1 1 calc R U . . .
C36 C -0.2850(3) 0.1021(3) 0.0628(3) 0.0263(10) Uani 1 1 d . . . . .
H36 H -0.350159 0.101966 0.041514 0.032 Uiso 1 1 calc R U . . .
C13 C 1.3005(3) 0.1896(3) 0.7622(3) 0.0236(10) Uani 1 1 d . . . . .
H13 H 1.365321 0.194264 0.781945 0.028 Uiso 1 1 calc R U . . .
C35 C -0.2486(3) 0.0891(3) -0.0089(4) 0.0322(11) Uani 1 1 d . . . . .
H35 H -0.288170 0.081288 -0.079651 0.039 Uiso 1 1 calc R U . . .
C15 C 1.2168(3) 0.3567(3) 0.5600(4) 0.0290(11) Uani 1 1 d . . . . .
H15 H 1.241264 0.397161 0.527903 0.035 Uiso 1 1 calc R U . . .
C16 C 1.2744(3) 0.3050(3) 0.6350(3) 0.0264(10) Uani 1 1 d . . . . .
H16 H 1.339131 0.309630 0.654254 0.032 Uiso 1 1 calc R U . . .
C17 C 1.1204(3) 0.3499(3) 0.5299(4) 0.0288(11) Uani 1 1 d . . . . .
H17 H 1.079874 0.385843 0.477225 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 O2 2.005(3) 3_656 ?
Zn1 O1 2.006(3) . ?
Zn1 O3 2.103(3) 4_566 ?
Zn1 N1 2.152(3) . ?
Zn1 N2 2.167(3) . ?
Zn1 O4 2.382(3) 4_566 ?
Zn1 C40 2.565(4) 4_566 ?
O3 C40 1.267(5) . ?
O4 C40 1.258(5) . ?
O2 C37 1.258(5) . ?
O1 C37 1.249(5) . ?
N2 C24 1.342(5) . ?
N2 C20 1.344(5) . ?
N1 C3 1.340(5) . ?
N1 C7 1.347(5) . ?
O6 H6A 0.851(19) . ?
O6 H6B 0.86(2) . ?
O5 H5A 0.849(19) . ?
O5 H5B 0.842(19) . ?
C37 C38 1.493(5) . ?
C39 C38 1.331(6) . ?
C39 C40 1.489(5) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C24 C23 1.375(6) . ?
C24 H24 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C4 C3 1.373(6) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C7 C6 1.370(6) . ?
C7 H7 0.9500 . ?
C10 C11 1.384(6) . ?
C10 C19 1.442(6) . ?
C10 C9 1.463(6) . ?
C3 H3 0.9500 . ?
C31 C30 1.418(6) . ?
C31 C36 1.418(6) . ?
C31 C32 1.424(6) . ?
C19 C18 1.416(6) . ?
C19 C14 1.433(6) . ?
C21 C22 1.394(6) . ?
C21 H21 0.9500 . ?
C14 C13 1.412(6) . ?
C14 C16 1.418(6) . ?
C32 C33 1.422(6) . ?
C32 C27 1.436(6) . ?
C9 C8 1.325(6) . ?
C9 H9 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C8 1.471(5) . ?
C12 C13 1.364(6) . ?
C12 C11 1.401(6) . ?
C12 H12 0.9500 . ?
C22 C23 1.394(6) . ?
C22 C25 1.472(5) . ?
C27 C28 1.381(6) . ?
C27 C26 1.478(6) . ?
C26 C25 1.327(6) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C6 H6 0.9500 . ?
C18 C17 1.370(6) . ?
C18 H18 0.9500 . ?
C33 C34 1.370(6) . ?
C33 H33 0.9500 . ?
C28 C29 1.403(6) . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C34 C35 1.409(6) . ?
C34 H34 0.9500 . ?
C30 C29 1.363(6) . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C36 C35 1.362(7) . ?
C36 H36 0.9500 . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C15 C16 1.357(7) . ?
C15 C17 1.411(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 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
O2 Zn1 O1 124.10(11) 3_656 . ?
O2 Zn1 O3 89.46(11) 3_656 4_566 ?
O1 Zn1 O3 145.79(11) . 4_566 ?
O2 Zn1 N1 91.19(12) 3_656 . ?
O1 Zn1 N1 84.02(12) . . ?
O3 Zn1 N1 89.30(11) 4_566 . ?
O2 Zn1 N2 94.42(12) 3_656 . ?
O1 Zn1 N2 91.42(12) . . ?
O3 Zn1 N2 92.44(11) 4_566 . ?
N1 Zn1 N2 174.14(13) . . ?
O2 Zn1 O4 148.02(10) 3_656 4_566 ?
O1 Zn1 O4 87.71(10) . 4_566 ?
O3 Zn1 O4 58.56(10) 4_566 4_566 ?
N1 Zn1 O4 88.82(11) . 4_566 ?
N2 Zn1 O4 87.32(11) . 4_566 ?
O2 Zn1 C40 118.86(12) 3_656 4_566 ?
O1 Zn1 C40 116.80(12) . 4_566 ?
O3 Zn1 C40 29.42(12) 4_566 4_566 ?
N1 Zn1 C40 89.87(12) . 4_566 ?
N2 Zn1 C40 88.90(12) . 4_566 ?
O4 Zn1 C40 29.17(11) 4_566 4_566 ?
C40 O3 Zn1 95.9(2) . 4_565 ?
C40 O4 Zn1 83.5(2) . 4_565 ?
C37 O2 Zn1 139.0(2) . 3_656 ?
C37 O1 Zn1 138.1(3) . . ?
C24 N2 C20 117.2(3) . . ?
C24 N2 Zn1 121.4(3) . . ?
C20 N2 Zn1 121.4(3) . . ?
C3 N1 C7 117.0(3) . . ?
C3 N1 Zn1 124.9(3) . . ?
C7 N1 Zn1 118.0(3) . . ?
H6A O6 H6B 106(4) . . ?
H5A O5 H5B 111(4) . . ?
O1 C37 O2 127.1(4) . . ?
O1 C37 C38 117.2(3) . . ?
O2 C37 C38 115.7(3) . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
N2 C24 C23 123.6(4) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N2 C20 C21 122.5(4) . . ?
N2 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
O4 C40 O3 121.9(3) . . ?
O4 C40 C39 121.6(4) . . ?
O3 C40 C39 116.5(3) . . ?
O4 C40 Zn1 67.4(2) . 4_565 ?
O3 C40 Zn1 54.64(18) . 4_565 ?
C39 C40 Zn1 169.5(3) . 4_565 ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C7 C6 123.5(4) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C11 C10 C19 118.5(4) . . ?
C11 C10 C9 120.7(4) . . ?
C19 C10 C9 120.7(4) . . ?
N1 C3 C4 123.0(4) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C30 C31 C36 121.2(4) . . ?
C30 C31 C32 119.4(4) . . ?
C36 C31 C32 119.4(4) . . ?
C18 C19 C14 117.7(4) . . ?
C18 C19 C10 123.7(4) . . ?
C14 C19 C10 118.6(4) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C13 C14 C16 121.8(4) . . ?
C13 C14 C19 119.4(4) . . ?
C16 C14 C19 118.7(4) . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 C27 122.9(4) . . ?
C31 C32 C27 119.2(4) . . ?
C8 C9 C10 126.4(4) . . ?
C8 C9 H9 116.8 . . ?
C10 C9 H9 116.8 . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C8 123.0(4) . . ?
C4 C5 C8 120.3(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C21 C22 C23 116.5(4) . . ?
C21 C22 C25 119.6(4) . . ?
C23 C22 C25 123.9(4) . . ?
C28 C27 C32 118.6(4) . . ?
C28 C27 C26 120.4(4) . . ?
C32 C27 C26 121.0(4) . . ?
C25 C26 C27 124.7(4) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C25 C22 126.2(4) . . ?
C26 C25 H25 116.9 . . ?
C22 C25 H25 116.9 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C9 C8 C5 124.9(4) . . ?
C9 C8 H8 117.5 . . ?
C5 C8 H8 117.5 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C10 C11 C12 122.6(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C16 C15 C17 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C17 C15 H15 120.2 . . ?
C15 C16 C14 121.9(4) . . ?
C15 C16 H16 119.1 . . ?
C14 C16 H16 119.1 . . ?
C18 C17 C15 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C15 C17 H17 119.9 . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_mono_a
_database_code_depnum_ccdc_archive 'CCDC 1912685'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2019-04-28 deposited with the CCDC.	2020-08-18 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            'C39 H30.60 N2 O4.30 Zn'
_chemical_formula_weight         661.44

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

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

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

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

_cell_length_a                   15.7596(17)
_cell_length_b                   16.9112(19)
_cell_length_c                   12.5653(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.196(3)
_cell_angle_gamma                90
_cell_volume                     3162.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.13

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1372.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.823
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36693
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5555
_reflns_number_gt                4215
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0607P)²+7.8224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5555
_refine_ls_number_parameters     428
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002

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
Zn01 Zn 0.53709(4) 0.58214(3) 0.62225(5) 0.03760(19) Uani 1 1 d . . . . .
O1 O 0.5338(2) 0.47139(18) 0.6819(3) 0.0457(8) Uani 1 1 d . . . . .
O2 O 0.4555(2) 0.4011(2) 0.5348(3) 0.0489(9) Uani 1 1 d . . . . .
N2 N 0.3913(3) 0.5895(2) 0.5669(3) 0.0414(9) Uani 1 1 d . . . . .
N1 N 0.6831(3) 0.5731(2) 0.6801(3) 0.0413(9) Uani 1 1 d . . . . .
C36 C 0.4828(3) 0.3489(3) 0.7195(4) 0.0438(12) Uani 1 1 d . . . . .
C35 C 0.4906(3) 0.4121(2) 0.6361(4) 0.0330(10) Uani 1 1 d . . . . .
C19 C 0.2506(3) 0.5502(3) 0.5823(5) 0.0479(13) Uani 1 1 d . . . . .
H19 H 0.219927 0.520023 0.619812 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2027(3) 0.5969(3) 0.4916(4) 0.0448(12) Uani 1 1 d . . . . .
C18 C 0.3424(3) 0.5482(3) 0.6170(5) 0.0474(12) Uani 1 1 d . . . . .
H18 H 0.372355 0.516590 0.678475 0.057 Uiso 1 1 calc R U . . .
O3 O 0.4508(4) 0.2120(4) 0.8485(6) 0.125(3) Uani 1 1 d . . . . .
C1 C 0.7304(3) 0.5131(3) 0.7384(5) 0.0500(13) Uani 1 1 d . . . . .
H1 H 0.699588 0.471696 0.758061 0.060 Uiso 1 1 calc R U . . .
C17 C 1.1705(3) 0.6716(3) 0.7605(5) 0.0548(15) Uani 1 1 d . . . . .
C3 C 0.8716(3) 0.5696(3) 0.7452(5) 0.0465(12) Uani 1 1 d . . . . .
C25 C -0.0487(3) 0.6395(3) 0.3310(5) 0.0483(13) Uani 1 1 d . . . . .
C34 C -0.1010(3) 0.6458(3) 0.2145(5) 0.0467(12) Uani 1 1 d . . . . .
C22 C 0.3455(3) 0.6358(3) 0.4806(5) 0.0479(13) Uani 1 1 d . . . . .
H22 H 0.377876 0.665777 0.445185 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8227(3) 0.5089(3) 0.7714(5) 0.0579(15) Uani 1 1 d . . . . .
H2 H 0.852380 0.465101 0.811370 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1039(3) 0.5979(3) 0.4544(5) 0.0508(13) Uani 1 1 d . . . . .
H23 H 0.076688 0.568550 0.496932 0.061 Uiso 1 1 calc R U . . .
C29 C -0.1954(3) 0.6510(3) 0.1834(5) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.7306(3) 0.6315(3) 0.6561(5) 0.0517(13) Uani 1 1 d . . . . .
H5 H 0.699266 0.674572 0.616160 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8221(3) 0.6324(3) 0.6861(5) 0.0535(14) Uani 1 1 d . . . . .
H4 H 0.850976 0.675299 0.666765 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2539(3) 0.6415(3) 0.4418(5) 0.0534(14) Uani 1 1 d . . . . .
H21 H 0.225758 0.675184 0.382072 0.064 Uiso 1 1 calc R U . . .
C28 C -0.2369(4) 0.6503(4) 0.2688(6) 0.0650(16) Uani 1 1 d . . . . .
H28 H -0.299066 0.654305 0.248992 0.078 Uiso 1 1 calc R U . . .
C8 C 1.1222(3) 0.6185(3) 0.8083(5) 0.0548(14) Uani 1 1 d . . . . .
C24 C 0.0501(3) 0.6363(3) 0.3669(5) 0.0513(13) Uani 1 1 d . . . . .
H24 H 0.077361 0.664281 0.323221 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4560(3) 0.2774(3) 0.6821(6) 0.0577(16) Uani 1 1 d . . . . .
H38 H 0.436303 0.269579 0.604555 0.069 Uiso 1 1 calc R U . . .
C26 C -0.0922(4) 0.6389(4) 0.4100(5) 0.0595(15) Uani 1 1 d . . . . .
H26 H -0.058587 0.635123 0.486001 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1283(4) 0.7252(3) 0.6739(5) 0.0599(16) Uani 1 1 d . . . . .
H16 H 1.065909 0.727158 0.646055 0.072 Uiso 1 1 calc R U . . .
O4 O 0.4572(4) 0.1403(3) 0.7099(6) 0.122(2) Uani 1 1 d . . . . .
C33 C -0.0624(4) 0.6469(3) 0.1280(5) 0.0567(14) Uani 1 1 d . . . . .
H33 H -0.000330 0.643059 0.146598 0.068 Uiso 1 1 calc R U . . .
C12 C 1.2670(4) 0.6684(4) 0.8003(6) 0.0658(18) Uani 1 1 d . . . . .
C27 C -0.1861(4) 0.6438(4) 0.3781(6) 0.0659(16) Uani 1 1 d . . . . .
H27 H -0.213636 0.642621 0.433145 0.079 Uiso 1 1 calc R U . . .
C7 C 1.0240(3) 0.6221(3) 0.7725(5) 0.0551(14) Uani 1 1 d . . . . .
H7 H 0.997438 0.669499 0.741017 0.066 Uiso 1 1 calc R U . . .
C6 C 0.9692(3) 0.5646(3) 0.7804(5) 0.0568(15) Uani 1 1 d . . . . .
H6 H 0.995368 0.516978 0.811224 0.068 Uiso 1 1 calc R U . . .
C9 C 1.1698(4) 0.5654(4) 0.8880(6) 0.0764(19) Uani 1 1 d . . . . .
H9 H 1.138802 0.530655 0.919369 0.092 Uiso 1 1 calc R U . . .
C32 C -0.1145(5) 0.6536(4) 0.0173(6) 0.0749(18) Uani 1 1 d . . . . .
H32 H -0.087575 0.654801 -0.038373 0.090 Uiso 1 1 calc R U . . .
C30 C -0.2469(4) 0.6573(4) 0.0686(6) 0.0712(18) Uani 1 1 d . . . . .
H30 H -0.309085 0.660412 0.048260 0.085 Uiso 1 1 calc R U . . .
C11 C 1.3108(4) 0.6127(5) 0.8816(7) 0.083(2) Uani 1 1 d . . . . .
H11 H 1.373209 0.610453 0.906937 0.100 Uiso 1 1 calc R U . . .
C15 C 1.1765(5) 0.7743(4) 0.6296(6) 0.078(2) Uani 1 1 d . . . . .
H15 H 1.146863 0.809094 0.572084 0.094 Uiso 1 1 calc R U . . .
C13 C 1.3136(5) 0.7214(5) 0.7520(8) 0.087(3) Uani 1 1 d . . . . .
H13 H 1.376078 0.720721 0.777872 0.105 Uiso 1 1 calc R U . . .
C31 C -0.2085(5) 0.6588(4) -0.0127(6) 0.082(2) Uani 1 1 d . . . . .
H31 H -0.243870 0.663194 -0.088040 0.099 Uiso 1 1 calc R U . . .
C14 C 1.2714(5) 0.7725(5) 0.6707(8) 0.093(3) Uani 1 1 d . . . . .
H14 H 1.304253 0.806635 0.641239 0.112 Uiso 1 1 calc R U . . .
C37 C 0.5065(5) 0.3728(5) 0.8405(6) 0.094(2) Uani 1 1 d . . . . .
H37A H 0.562675 0.400715 0.863289 0.141 Uiso 1 1 calc R U . . .
H37B H 0.511747 0.326491 0.886420 0.141 Uiso 1 1 calc R U . . .
H37C H 0.460316 0.406537 0.849443 0.141 Uiso 1 1 calc R U . . .
C39 C 0.4546(4) 0.2053(4) 0.7572(9) 0.083(2) Uani 1 1 d . . . . .
C10 C 1.2643(5) 0.5620(5) 0.9239(7) 0.090(2) Uani 1 1 d . . . . .
H10 H 1.294661 0.524663 0.977044 0.108 Uiso 1 1 calc R U . . .
O5 O 0.4597(16) 0.4368(13) 0.032(2) 0.120(7) Uani 0.3 1 d G U P . .
H5A H 0.434836 0.397433 -0.007925 0.180 Uiso 0.3 1 d G U P . .
H5B H 0.463166 0.428383 0.100387 0.180 Uiso 0.3 1 d G U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O1 2.024(3) . ?
Zn01 O2 2.034(3) 3_666 ?
Zn01 N2 2.174(4) . ?
Zn01 N1 2.178(4) . ?
Zn01 O3 2.225(7) 2_656 ?
Zn01 O4 2.302(7) 2_656 ?
Zn01 C39 2.554(7) 2_656 ?
O1 C35 1.242(5) . ?
O2 C35 1.225(5) . ?
N2 C22 1.339(6) . ?
N2 C18 1.342(6) . ?
N1 C1 1.329(6) . ?
N1 C5 1.331(6) . ?
C36 C38 1.316(7) . ?
C36 C37 1.498(9) . ?
C36 C35 1.529(6) . ?
C19 C18 1.367(7) . ?
C19 C20 1.388(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(7) . ?
C20 C23 1.471(7) . ?
C18 H18 0.9300 . ?
O3 C39 1.174(10) . ?
C1 C2 1.377(7) . ?
C1 H1 0.9300 . ?
C17 C16 1.404(8) . ?
C17 C8 1.431(8) . ?
C17 C12 1.438(7) . ?
C3 C4 1.382(7) . ?
C3 C2 1.386(7) . ?
C3 C6 1.456(7) . ?
C25 C26 1.380(7) . ?
C25 C34 1.428(7) . ?
C25 C24 1.472(7) . ?
C34 C29 1.411(7) . ?
C34 C33 1.410(7) . ?
C22 C21 1.367(7) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C23 C24 1.318(7) . ?
C23 H23 0.9300 . ?
C29 C30 1.408(8) . ?
C29 C28 1.429(8) . ?
C5 C4 1.365(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C28 C27 1.347(8) . ?
C28 H28 0.9300 . ?
C8 C9 1.370(9) . ?
C8 C7 1.463(7) . ?
C24 H24 0.9300 . ?
C38 C39 1.545(9) . ?
C38 H38 0.9300 . ?
C26 C27 1.402(8) . ?
C26 H26 0.9300 . ?
C16 C15 1.362(8) . ?
C16 H16 0.9300 . ?
O4 C39 1.257(10) . ?
C33 C32 1.368(8) . ?
C33 H33 0.9300 . ?
C12 C11 1.394(10) . ?
C12 C13 1.416(10) . ?
C27 H27 0.9300 . ?
C7 C6 1.326(7) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.408(9) . ?
C9 H9 0.9300 . ?
C32 C31 1.406(9) . ?
C32 H32 0.9300 . ?
C30 C31 1.348(9) . ?
C30 H30 0.9300 . ?
C11 C10 1.345(10) . ?
C11 H11 0.9300 . ?
C15 C14 1.412(10) . ?
C15 H15 0.9300 . ?
C13 C14 1.336(11) . ?
C13 H13 0.9300 . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C10 H10 0.9300 . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8502 . ?

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 Zn01 O2 120.32(14) . 3_666 ?
O1 Zn01 N2 91.06(14) . . ?
O2 Zn01 N2 94.18(15) 3_666 . ?
O1 Zn01 N1 87.98(14) . . ?
O2 Zn01 N1 86.71(15) 3_666 . ?
N2 Zn01 N1 178.93(15) . . ?
O1 Zn01 O3 149.7(2) . 2_656 ?
O2 Zn01 O3 89.6(2) 3_666 2_656 ?
N2 Zn01 O3 91.19(18) . 2_656 ?
N1 Zn01 O3 89.41(18) . 2_656 ?
O1 Zn01 O4 93.09(19) . 2_656 ?
O2 Zn01 O4 146.27(19) 3_666 2_656 ?
N2 Zn01 O4 89.28(17) . 2_656 ?
N1 Zn01 O4 90.31(17) . 2_656 ?
O3 Zn01 O4 56.7(2) 2_656 2_656 ?
O1 Zn01 C39 122.5(3) . 2_656 ?
O2 Zn01 C39 117.0(3) 3_666 2_656 ?
N2 Zn01 C39 89.19(17) . 2_656 ?
N1 Zn01 C39 90.94(17) . 2_656 ?
O3 Zn01 C39 27.3(2) 2_656 2_656 ?
O4 Zn01 C39 29.4(3) 2_656 2_656 ?
C35 O1 Zn01 130.7(3) . . ?
C35 O2 Zn01 146.9(3) . 3_666 ?
C22 N2 C18 116.4(4) . . ?
C22 N2 Zn01 121.6(3) . . ?
C18 N2 Zn01 122.0(3) . . ?
C1 N1 C5 115.8(4) . . ?
C1 N1 Zn01 125.3(3) . . ?
C5 N1 Zn01 118.9(3) . . ?
C38 C36 C37 123.6(5) . . ?
C38 C36 C35 119.1(5) . . ?
C37 C36 C35 117.2(5) . . ?
O2 C35 O1 126.5(4) . . ?
O2 C35 C36 119.7(4) . . ?
O1 C35 C36 113.7(4) . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 115.9(5) . . ?
C19 C20 C23 120.0(5) . . ?
C21 C20 C23 124.1(5) . . ?
N2 C18 C19 123.3(5) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C39 O3 Zn01 92.1(6) . 2_646 ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C16 C17 C8 123.3(5) . . ?
C16 C17 C12 118.1(6) . . ?
C8 C17 C12 118.6(6) . . ?
C4 C3 C2 115.9(4) . . ?
C4 C3 C6 124.1(5) . . ?
C2 C3 C6 120.0(5) . . ?
C26 C25 C34 118.8(5) . . ?
C26 C25 C24 120.4(5) . . ?
C34 C25 C24 120.8(5) . . ?
C29 C34 C33 118.0(5) . . ?
C29 C34 C25 119.3(5) . . ?
C33 C34 C25 122.7(5) . . ?
N2 C22 C21 123.8(5) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C1 C2 C3 120.4(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C24 C23 C20 126.4(5) . . ?
C24 C23 H23 116.8 . . ?
C20 C23 H23 116.8 . . ?
C30 C29 C34 119.2(5) . . ?
C30 C29 C28 121.2(5) . . ?
C34 C29 C28 119.5(5) . . ?
N1 C5 C4 124.6(5) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C9 C8 C17 118.6(5) . . ?
C9 C8 C7 121.4(5) . . ?
C17 C8 C7 119.9(5) . . ?
C23 C24 C25 126.8(5) . . ?
C23 C24 H24 116.6 . . ?
C25 C24 H24 116.6 . . ?
C36 C38 C39 125.1(7) . . ?
C36 C38 H38 117.5 . . ?
C39 C38 H38 117.5 . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C15 C16 C17 121.7(6) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.1 . . ?
C39 O4 Zn01 86.5(6) . 2_646 ?
C32 C33 C34 121.2(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C11 C12 C13 122.7(6) . . ?
C11 C12 C17 119.5(6) . . ?
C13 C12 C17 117.7(7) . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C6 C7 C8 126.5(6) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C7 C6 C3 125.8(5) . . ?
C7 C6 H6 117.1 . . ?
C3 C6 H6 117.1 . . ?
C8 C9 C10 121.8(7) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C13 C12 122.6(7) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C39 O4 124.5(8) . . ?
O3 C39 C38 122.4(8) . . ?
O4 C39 C38 113.1(8) . . ?
O3 C39 Zn01 60.5(5) . 2_646 ?
O4 C39 Zn01 64.1(4) . 2_646 ?
C38 C39 Zn01 175.6(5) . 2_646 ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.8 . . ?
H5A O5 H5B 109.4 . . ?

_refine_diff_density_max         0.964
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.075

