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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_1102_9_0m
_database_code_depnum_ccdc_archive 'CCDC 2233905'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 I4 N4 O4 Zn'
_chemical_formula_sum            'C30 H20 I4 N4 O4 Zn'
_chemical_formula_weight         1073.47
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3296(7)
_cell_length_b                   16.3132(8)
_cell_length_c                   16.2439(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.9813(19)
_cell_angle_gamma                90
_cell_volume                     3227.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.629
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.3080.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             6634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+4.6770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C25(H25), C22(H22), C16(H16), C27(H27), C20(H20), C8(H8),
 C19(H19), C9(H9), C12(H12), C17(H17), C18(H18), C7(H7)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.68704(3) 0.37467(2) 0.31387(3) 0.04246(11) Uani 1 1 d . . . . .
I3 I 0.59816(4) 0.06257(2) 0.85282(3) 0.05195(13) Uani 1 1 d . . . . .
I4 I 0.37783(4) 0.37376(3) 0.87437(3) 0.05136(12) Uani 1 1 d . . . . .
I2 I 1.12609(3) 0.39513(3) 0.61988(3) 0.05381(13) Uani 1 1 d . . . . .
Zn1 Zn 0.60079(5) 0.21296(4) 0.56077(4) 0.03441(16) Uani 1 1 d . . . . .
O2 O 0.5925(3) 0.1541(2) 0.6735(2) 0.0362(9) Uani 1 1 d . . . . .
O1 O 0.6319(3) 0.2907(2) 0.4721(2) 0.0367(9) Uani 1 1 d . . . . .
O4 O 0.1689(3) 0.0535(2) 0.2806(3) 0.0461(10) Uani 1 1 d . . . . .
O3 O 0.7133(3) -0.1059(2) 0.3982(3) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.4504(4) 0.1631(3) 0.4628(3) 0.0339(10) Uani 1 1 d . . . . .
N1 N 0.7642(4) 0.2539(3) 0.6424(3) 0.0342(10) Uani 1 1 d . . . . .
N4 N 0.6528(4) 0.1050(3) 0.5108(3) 0.0337(10) Uani 1 1 d . . . . .
N2 N 0.5164(4) 0.3027(3) 0.6047(3) 0.0356(11) Uani 1 1 d . . . . .
C10 C 0.5480(4) 0.1989(3) 0.7151(4) 0.0318(12) Uani 1 1 d . . . . .
C2 C 0.7805(5) 0.3555(3) 0.4510(4) 0.0344(13) Uani 1 1 d . . . . .
C4 C 0.9599(4) 0.3633(3) 0.5740(4) 0.0358(13) Uani 1 1 d . . . . .
C26 C 0.7006(5) -0.0357(3) 0.4366(4) 0.0381(14) Uani 1 1 d . . . . .
C13 C 0.4482(5) 0.3024(3) 0.8032(4) 0.0401(14) Uani 1 1 d . . . . .
C24 C 0.5722(5) 0.0619(3) 0.4461(4) 0.0352(13) Uani 1 1 d . . . . .
C1 C 0.7326(5) 0.3144(3) 0.5011(4) 0.0331(12) Uani 1 1 d . . . . .
C14 C 0.4522(4) 0.3308(3) 0.7227(4) 0.0386(14) Uani 1 1 d . . . . .
C5 C 0.9207(4) 0.3209(3) 0.6311(4) 0.0348(13) Uani 1 1 d . . . . .
C11 C 0.5389(5) 0.1770(3) 0.7949(4) 0.0366(13) Uani 1 1 d . . . . .
C3 C 0.8909(5) 0.3800(3) 0.4864(4) 0.0362(13) Uani 1 1 d . . . . .
H3 H 0.918324 0.408697 0.449036 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7554(5) 0.0781(3) 0.5358(4) 0.0389(14) Uani 1 1 d . . . . .
H28 H 0.812525 0.109281 0.579551 0.047 Uiso 1 1 calc R . . . .
C23 C 0.4578(4) 0.0945(3) 0.4200(4) 0.0337(12) Uani 1 1 d . . . . .
C21 C 0.2636(5) 0.0874(3) 0.3373(4) 0.0361(13) Uani 1 1 d . . . . .
C25 C 0.5930(5) -0.0083(3) 0.4087(4) 0.0376(13) Uani 1 1 d . . . . .
H25 H 0.534446 -0.037776 0.364360 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3674(4) 0.0544(3) 0.3572(4) 0.0335(12) Uani 1 1 d . . . . .
H22 H 0.375932 0.005851 0.328438 0.040 Uiso 1 1 calc R . . . .
C16 C 0.4771(5) 0.3737(3) 0.5676(4) 0.0399(13) Uani 1 1 d . . . . .
H16 H 0.486167 0.389661 0.514807 0.048 Uiso 1 1 calc R . . . .
C6 C 0.8080(4) 0.2970(3) 0.5930(4) 0.0326(12) Uani 1 1 d . . . . .
C27 C 0.7849(5) 0.0081(3) 0.5027(4) 0.0388(13) Uani 1 1 d . . . . .
H27 H 0.859206 -0.009303 0.524128 0.047 Uiso 1 1 calc R . . . .
C20 C 0.2548(5) 0.1590(3) 0.3795(4) 0.0383(14) Uani 1 1 d . . . . .
H20 H 0.185235 0.183423 0.366284 0.046 Uiso 1 1 calc R . . . .
C8 C 0.9372(5) 0.2562(3) 0.7690(4) 0.0425(14) Uani 1 1 d . . . . .
H8 H 0.979833 0.241028 0.829730 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3505(5) 0.1942(3) 0.4416(4) 0.0368(13) Uani 1 1 d . . . . .
H19 H 0.344399 0.243289 0.470691 0.044 Uiso 1 1 calc R . . . .
C9 C 0.9834(5) 0.2986(3) 0.7217(4) 0.0408(14) Uani 1 1 d . . . . .
H9 H 1.058683 0.313639 0.749693 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4912(5) 0.2274(3) 0.8382(4) 0.0406(14) Uani 1 1 d . . . . .
H12 H 0.488382 0.209560 0.892888 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5043(4) 0.2796(3) 0.6807(4) 0.0350(13) Uani 1 1 d . . . . .
C17 C 0.4221(5) 0.4270(3) 0.6033(4) 0.0419(14) Uani 1 1 d . . . . .
H17 H 0.392311 0.477222 0.573874 0.050 Uiso 1 1 calc R . . . .
C30 C 0.8232(5) -0.1380(4) 0.4255(4) 0.0500(16) Uani 1 1 d . . . . .
H30A H 0.820871 -0.188049 0.391414 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.853733 -0.150568 0.490022 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.869404 -0.097075 0.413506 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.4123(5) 0.4057(3) 0.6803(4) 0.0403(14) Uani 1 1 d . . . . .
H18 H 0.377564 0.442341 0.706001 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8263(5) 0.2349(3) 0.7275(4) 0.0362(13) Uani 1 1 d . . . . .
H7 H 0.794144 0.205801 0.761333 0.043 Uiso 1 1 calc R . . . .
C29 C 0.1728(5) -0.0191(4) 0.2322(5) 0.0558(18) Uani 1 1 d . . . . .
H29A H 0.203378 -0.005744 0.188285 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.098365 -0.040999 0.200731 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.219173 -0.060203 0.274637 0.084 Uiso 1 1 calc GR . . . .


_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
I1 C2 2.087(6) . ?
I3 C11 2.094(5) . ?
I4 C13 2.110(5) . ?
I2 C4 2.096(5) . ?
Zn1 O2 2.110(4) . ?
Zn1 O1 2.084(4) . ?
Zn1 N3 2.150(4) . ?
Zn1 N1 2.145(4) . ?
Zn1 N4 2.168(4) . ?
Zn1 N2 2.137(4) . ?
O2 C10 1.291(6) . ?
O1 C1 1.288(6) . ?
O4 C21 1.342(6) . ?
O4 C29 1.434(7) . ?
O3 C26 1.348(6) . ?
O3 C30 1.444(7) . ?
N3 C23 1.341(7) . ?
N3 C19 1.333(7) . ?
N1 C6 1.362(7) . ?
N1 C7 1.327(7) . ?
N4 C24 1.354(7) . ?
N4 C28 1.333(7) . ?
N2 C16 1.313(7) . ?
N2 C15 1.363(7) . ?
C10 C11 1.397(8) . ?
C10 C15 1.456(7) . ?
C2 C1 1.394(8) . ?
C2 C3 1.403(8) . ?
C4 C5 1.416(8) . ?
C4 C3 1.371(8) . ?
C26 C25 1.390(8) . ?
C26 C27 1.395(8) . ?
C13 C14 1.409(8) . ?
C13 C12 1.373(8) . ?
C24 C23 1.505(8) . ?
C24 C25 1.376(7) . ?
C1 C6 1.449(7) . ?
C14 C15 1.424(8) . ?
C14 C18 1.397(8) . ?
C5 C6 1.426(7) . ?
C5 C9 1.413(8) . ?
C11 C12 1.392(8) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(8) . ?
C23 C22 1.386(7) . ?
C21 C22 1.394(8) . ?
C21 C20 1.383(7) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.405(8) . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.389(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.354(8) . ?
C8 C7 1.397(8) . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.356(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N3 96.19(15) . . ?
O2 Zn1 N1 90.21(16) . . ?
O2 Zn1 N4 95.33(15) . . ?
O2 Zn1 N2 78.56(15) . . ?
O1 Zn1 O2 166.50(14) . . ?
O1 Zn1 N3 96.12(15) . . ?
O1 Zn1 N1 78.47(15) . . ?
O1 Zn1 N4 92.99(15) . . ?
O1 Zn1 N2 95.35(16) . . ?
N3 Zn1 N4 76.05(17) . . ?
N1 Zn1 N3 169.34(17) . . ?
N1 Zn1 N4 94.92(17) . . ?
N2 Zn1 N3 92.72(17) . . ?
N2 Zn1 N1 96.91(17) . . ?
N2 Zn1 N4 166.69(17) . . ?
C10 O2 Zn1 113.2(3) . . ?
C1 O1 Zn1 113.5(3) . . ?
C21 O4 C29 118.9(4) . . ?
C26 O3 C30 117.9(5) . . ?
C23 N3 Zn1 117.2(4) . . ?
C19 N3 Zn1 125.5(4) . . ?
C19 N3 C23 117.4(5) . . ?
C6 N1 Zn1 111.5(3) . . ?
C7 N1 Zn1 128.1(4) . . ?
C7 N1 C6 119.9(5) . . ?
C24 N4 Zn1 116.0(4) . . ?
C28 N4 Zn1 126.7(4) . . ?
C28 N4 C24 117.3(5) . . ?
C16 N2 Zn1 128.2(4) . . ?
C16 N2 C15 119.1(5) . . ?
C15 N2 Zn1 112.7(3) . . ?
O2 C10 C11 124.9(5) . . ?
O2 C10 C15 120.6(5) . . ?
C11 C10 C15 114.5(5) . . ?
C1 C2 I1 118.7(4) . . ?
C1 C2 C3 123.4(5) . . ?
C3 C2 I1 117.8(4) . . ?
C5 C4 I2 120.4(4) . . ?
C3 C4 I2 119.1(4) . . ?
C3 C4 C5 120.4(5) . . ?
O3 C26 C25 115.5(5) . . ?
O3 C26 C27 125.3(5) . . ?
C25 C26 C27 119.2(5) . . ?
C14 C13 I4 121.4(4) . . ?
C12 C13 I4 118.0(4) . . ?
C12 C13 C14 120.6(5) . . ?
N4 C24 C23 115.4(5) . . ?
N4 C24 C25 122.4(5) . . ?
C25 C24 C23 122.2(5) . . ?
O1 C1 C2 125.9(5) . . ?
O1 C1 C6 120.1(5) . . ?
C2 C1 C6 114.0(5) . . ?
C13 C14 C15 117.5(5) . . ?
C18 C14 C13 126.4(5) . . ?
C18 C14 C15 116.1(5) . . ?
C4 C5 C6 117.0(5) . . ?
C9 C5 C4 126.0(5) . . ?
C9 C5 C6 117.0(5) . . ?
C10 C11 I3 119.1(4) . . ?
C12 C11 I3 117.8(4) . . ?
C12 C11 C10 123.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
N4 C28 H28 117.6 . . ?
N4 C28 C27 124.8(5) . . ?
C27 C28 H28 117.6 . . ?
N3 C23 C24 115.4(5) . . ?
N3 C23 C22 123.4(5) . . ?
C22 C23 C24 121.3(5) . . ?
O4 C21 C22 124.6(5) . . ?
O4 C21 C20 116.2(5) . . ?
C20 C21 C22 119.1(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.3 . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
N2 C16 H16 118.8 . . ?
N2 C16 C17 122.4(5) . . ?
C17 C16 H16 118.8 . . ?
N1 C6 C1 115.1(5) . . ?
N1 C6 C5 120.9(5) . . ?
C5 C6 C1 124.0(5) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(5) . . ?
C28 C27 H27 121.5 . . ?
C21 C20 H20 120.9 . . ?
C21 C20 C19 118.1(5) . . ?
C19 C20 H20 120.9 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.3(5) . . ?
C7 C8 H8 120.3 . . ?
N3 C19 C20 123.8(5) . . ?
N3 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C5 C9 H9 119.7 . . ?
C8 C9 C5 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C15 C10 114.9(5) . . ?
N2 C15 C14 122.2(5) . . ?
C14 C15 C10 123.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C18 H18 119.4 . . ?
C17 C18 C14 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
N1 C7 C8 122.2(5) . . ?
N1 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C2 C1 O1 -4.6(7) . . . . ?
I1 C2 C1 C6 173.9(3) . . . . ?
I1 C2 C3 C4 -174.5(4) . . . . ?
I3 C11 C12 C13 -178.5(4) . . . . ?
I4 C13 C14 C15 178.1(4) . . . . ?
I4 C13 C14 C18 -0.3(8) . . . . ?
I4 C13 C12 C11 180.0(4) . . . . ?
I2 C4 C5 C6 -176.2(4) . . . . ?
I2 C4 C5 C9 2.5(7) . . . . ?
I2 C4 C3 C2 176.1(4) . . . . ?
Zn1 O2 C10 C11 -175.6(4) . . . . ?
Zn1 O2 C10 C15 3.1(6) . . . . ?
Zn1 O1 C1 C2 169.3(4) . . . . ?
Zn1 O1 C1 C6 -9.2(6) . . . . ?
Zn1 N3 C23 C24 -0.5(6) . . . . ?
Zn1 N3 C23 C22 178.1(4) . . . . ?
Zn1 N3 C19 C20 -178.3(4) . . . . ?
Zn1 N1 C6 C1 7.2(5) . . . . ?
Zn1 N1 C6 C5 -171.9(4) . . . . ?
Zn1 N1 C7 C8 170.4(4) . . . . ?
Zn1 N4 C24 C23 -1.3(6) . . . . ?
Zn1 N4 C24 C25 -179.4(4) . . . . ?
Zn1 N4 C28 C27 179.2(4) . . . . ?
Zn1 N2 C16 C17 179.5(4) . . . . ?
Zn1 N2 C15 C10 -1.5(6) . . . . ?
Zn1 N2 C15 C14 178.8(4) . . . . ?
O2 C10 C11 I3 -1.2(8) . . . . ?
O2 C10 C11 C12 179.3(5) . . . . ?
O2 C10 C15 N2 -1.1(7) . . . . ?
O2 C10 C15 C14 178.6(5) . . . . ?
O1 C1 C6 N1 1.2(7) . . . . ?
O1 C1 C6 C5 -179.8(5) . . . . ?
O4 C21 C22 C23 -177.5(5) . . . . ?
O4 C21 C20 C19 177.3(5) . . . . ?
O3 C26 C25 C24 178.5(5) . . . . ?
O3 C26 C27 C28 -178.5(5) . . . . ?
N3 C23 C22 C21 0.3(8) . . . . ?
N4 C24 C23 N3 1.2(7) . . . . ?
N4 C24 C23 C22 -177.5(5) . . . . ?
N4 C24 C25 C26 -1.3(8) . . . . ?
N4 C28 C27 C26 1.9(8) . . . . ?
N2 C16 C17 C18 2.2(9) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C2 C1 C6 N1 -177.5(4) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C4 C5 C6 N1 178.2(5) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C9 C8 -178.4(5) . . . . ?
C13 C14 C15 N2 -177.3(5) . . . . ?
C13 C14 C15 C10 2.9(8) . . . . ?
C13 C14 C18 C17 179.1(6) . . . . ?
C24 N4 C28 C27 -2.3(8) . . . . ?
C24 C23 C22 C21 178.9(5) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C14 C13 C12 C11 -0.6(9) . . . . ?
C5 C4 C3 C2 -0.2(8) . . . . ?
C11 C10 C15 N2 177.7(5) . . . . ?
C11 C10 C15 C14 -2.6(8) . . . . ?
C3 C2 C1 O1 179.8(5) . . . . ?
C3 C2 C1 C6 -1.6(8) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C3 C4 C5 C9 178.8(5) . . . . ?
C28 N4 C24 C23 -179.9(5) . . . . ?
C28 N4 C24 C25 1.9(8) . . . . ?
C23 N3 C19 C20 1.2(8) . . . . ?
C23 C24 C25 C26 -179.3(5) . . . . ?
C21 C20 C19 N3 0.2(8) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C25 C24 C23 N3 179.3(5) . . . . ?
C25 C24 C23 C22 0.7(8) . . . . ?
C22 C21 C20 C19 -1.3(8) . . . . ?
C16 N2 C15 C10 178.4(5) . . . . ?
C16 N2 C15 C14 -1.4(8) . . . . ?
C16 C17 C18 C14 -2.3(9) . . . . ?
C6 N1 C7 C8 -1.2(8) . . . . ?
C6 C5 C9 C8 0.3(8) . . . . ?
C27 C26 C25 C24 0.8(8) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C19 N3 C23 C24 179.9(5) . . . . ?
C19 N3 C23 C22 -1.5(8) . . . . ?
C9 C5 C6 N1 -0.6(7) . . . . ?
C9 C5 C6 C1 -179.6(5) . . . . ?
C9 C8 C7 N1 0.9(8) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C12 C13 C14 C18 -179.6(6) . . . . ?
C15 N2 C16 C17 -0.3(8) . . . . ?
C15 C10 C11 I3 -180.0(4) . . . . ?
C15 C10 C11 C12 0.6(8) . . . . ?
C15 C14 C18 C17 0.7(8) . . . . ?
C30 O3 C26 C25 -179.1(5) . . . . ?
C30 O3 C26 C27 -1.6(8) . . . . ?
C18 C14 C15 N2 1.2(8) . . . . ?
C18 C14 C15 C10 -178.5(5) . . . . ?
C7 N1 C6 C1 -179.9(5) . . . . ?
C7 N1 C6 C5 1.1(7) . . . . ?
C7 C8 C9 C5 -0.5(8) . . . . ?
C29 O4 C21 C22 -3.7(8) . . . . ?
C29 O4 C21 C20 177.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2233909'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H16 Br4 N4 O2 Zn), 5(C H4 O), H2 O'
_chemical_formula_sum            'C65 H54 Br8 N8 O10 Zn2'
_chemical_formula_weight         1877.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 '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'

_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.
;
_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'
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                   15.6954(8)
_cell_length_b                   20.7335(10)
_cell_length_c                   21.0048(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.004(2)
_cell_angle_gamma                90
_cell_volume                     6835.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      56.367
_cell_measurement_theta_min      3.576
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1690 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.6154.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.115
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11339
_reflns_number_total             13975
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         13975
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1252P)²+5.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5148(13)
 0.4852(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O9-C65
 1.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 1
5.a Riding coordinates:
 O10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C18(H18), C22(H22), C23(H23), C24(H24), C27(H27), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C43(H43), C44(H44), C45(H45), C48(H48), C52(H52), C53(H53), C54(H54), C57(H57)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C)
5.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O6(H6A), O7(H7), O8(H8A), O9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.23288(7) 0.32437(4) -0.04722(5) 0.0477(2) Uani 1 1 d . . . . .
Zn1 Zn 0.28687(7) 0.49585(5) 0.12973(6) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.2653(3) 0.4260(2) 0.0591(3) 0.0322(11) Uani 1 1 d . . . . .
N1 N 0.3941(5) 0.4504(3) 0.1800(4) 0.0378(16) Uani 1 1 d . . . . .
C1 C 0.3920(6) 0.4105(4) 0.2282(5) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.3380 0.3953 0.2421 0.057 Uiso 1 1 calc R U . . .
Br2 Br 0.01042(8) 0.51650(6) -0.13723(6) 0.0596(3) Uani 1 1 d . . . . .
O2 O 0.2701(3) 0.5689(2) 0.1985(2) 0.0336(11) Uani 1 1 d . . . . .
N2 N 0.3951(5) 0.5375(3) 0.0840(4) 0.0385(16) Uani 1 1 d . . . . .
C2 C 0.4669(7) 0.3884(4) 0.2616(5) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.4633 0.3590 0.2961 0.061 Uiso 1 1 calc R U . . .
Zn2 Zn 0.72163(7) 0.48833(5) 0.37948(6) 0.0315(3) Uani 1 1 d . . . . .
Br3 Br 0.23543(7) 0.67724(4) 0.29880(5) 0.0447(2) Uani 1 1 d . . . . .
N3 N 0.1955(4) 0.5434(3) 0.0712(4) 0.0383(16) Uani 1 1 d . . . . .
C3 C 0.5431(6) 0.4121(5) 0.2406(6) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.5939 0.3991 0.2615 0.066 Uiso 1 1 calc R U . . .
O3 O 0.7410(3) 0.5520(3) 0.4562(3) 0.0365(12) Uani 1 1 d . . . . .
Br4 Br 0.02856(7) 0.48659(5) 0.40944(5) 0.0498(3) Uani 1 1 d . . . . .
N4 N 0.1987(4) 0.4513(3) 0.1924(3) 0.0359(15) Uani 1 1 d . . . . .
C4 C 0.5488(6) 0.4552(4) 0.1893(5) 0.048(2) Uani 1 1 d . . . . .
O4 O 0.7384(3) 0.4277(2) 0.3006(3) 0.0342(12) Uani 1 1 d . . . . .
C5 C 0.6252(6) 0.4792(5) 0.1674(6) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.6768 0.4674 0.1880 0.064 Uiso 1 1 calc R U . . .
Br5 Br 1.00134(7) 0.75981(4) 0.39928(5) 0.0484(3) Uani 1 1 d . . . . .
N5 N 0.6168(4) 0.5380(3) 0.3347(4) 0.0360(15) Uani 1 1 d . . . . .
C6 C 0.6274(6) 0.5211(6) 0.1145(7) 0.064(3) Uani 1 1 d . . . . .
H6 H 0.6805 0.5362 0.0986 0.077 Uiso 1 1 calc R U . . .
Br6 Br 0.77014(7) 0.64429(4) 0.57010(5) 0.0474(2) Uani 1 1 d . . . . .
N6 N 0.6089(4) 0.4467(3) 0.4259(4) 0.0365(16) Uani 1 1 d . . . . .
C7 C 0.5492(6) 0.5408(4) 0.0846(5) 0.047(2) Uani 1 1 d . . . . .
Br7 Br 1.01877(7) 0.23116(4) 0.34264(5) 0.0462(2) Uani 1 1 d . . . . .
N7 N 0.8197(4) 0.5513(3) 0.3413(3) 0.0354(15) Uani 1 1 d . . . . .
C8 C 0.5485(6) 0.5817(5) 0.0310(6) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.6004 0.5957 0.0123 0.069 Uiso 1 1 calc R U . . .
Br8 Br 0.79188(7) 0.35535(5) 0.17587(5) 0.0510(3) Uani 1 1 d . . . . .
N8 N 0.8079(4) 0.4172(3) 0.4156(3) 0.0353(15) Uani 1 1 d . . . . .
C9 C 0.4710(7) 0.6012(5) 0.0062(5) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.4684 0.6300 -0.0290 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3968(6) 0.5775(4) 0.0342(5) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.3438 0.5906 0.0166 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4719(5) 0.5190(3) 0.1086(4) 0.0371(19) Uani 1 1 d . . . . .
C12 C 0.4703(5) 0.4751(4) 0.1603(5) 0.0381(19) Uani 1 1 d . . . . .
C13 C 0.1612(6) 0.6010(4) 0.0796(5) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.1775 0.6257 0.1157 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1012(7) 0.6268(4) 0.0367(6) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.0785 0.6687 0.0433 0.066 Uiso 1 1 calc R U . . .
C15 C 0.0766(6) 0.5916(4) -0.0134(5) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.0350 0.6084 -0.0419 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1114(6) 0.5301(4) -0.0245(4) 0.0392(19) Uani 1 1 d . . . . .
C17 C 0.0895(6) 0.4887(4) -0.0757(4) 0.042(2) Uani 1 1 d . . . . .
C18 C 0.1272(5) 0.4291(4) -0.0808(4) 0.0390(19) Uani 1 1 d . . . . .
H18 H 0.1135 0.4022 -0.1160 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1857(5) 0.4069(4) -0.0349(4) 0.0355(18) Uani 1 1 d . . . . .
C20 C 0.2114(5) 0.4439(4) 0.0156(4) 0.0358(18) Uani 1 1 d . . . . .
C21 C 0.1722(5) 0.5070(4) 0.0204(4) 0.0338(17) Uani 1 1 d . . . . .
C22 C 0.1645(6) 0.3927(4) 0.1876(4) 0.0372(18) Uani 1 1 d . . . . .
H22 H 0.1794 0.3666 0.1522 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1071(6) 0.3682(4) 0.2329(4) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.0816 0.3269 0.2276 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0886(6) 0.4062(4) 0.2861(4) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.0531 0.3895 0.3189 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1217(5) 0.4688(4) 0.2917(4) 0.0354(17) Uani 1 1 d . . . . .
C26 C 0.1029(5) 0.5125(4) 0.3421(4) 0.0380(19) Uani 1 1 d . . . . .
C27 C 0.1350(5) 0.5715(4) 0.3428(4) 0.0394(19) Uani 1 1 d . . . . .
H27 H 0.1197 0.6003 0.3760 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1919(5) 0.5924(4) 0.2944(4) 0.0367(18) Uani 1 1 d . . . . .
C29 C 0.2155(5) 0.5527(3) 0.2426(4) 0.0293(15) Uani 1 1 d . . . . .
C30 C 0.1780(5) 0.4898(4) 0.2442(4) 0.0329(17) Uani 1 1 d . . . . .
C31 C 0.6228(6) 0.5807(4) 0.2879(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.6775 0.5920 0.2721 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5507(8) 0.6093(6) 0.2613(6) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.5567 0.6397 0.2277 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4716(7) 0.5936(5) 0.2833(6) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.4222 0.6125 0.2649 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4640(6) 0.5487(4) 0.3343(5) 0.042(2) Uani 1 1 d . . . . .
C35 C 0.3843(6) 0.5318(5) 0.3628(5) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.3336 0.5517 0.3478 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3793(6) 0.4878(4) 0.4111(5) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.3258 0.4774 0.4296 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4559(5) 0.4577(4) 0.4334(5) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.4539(6) 0.4114(4) 0.4840(5) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.4022 0.4006 0.5051 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5293(6) 0.3836(4) 0.5006(5) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.5306 0.3511 0.5325 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6041(5) 0.4024(4) 0.4712(4) 0.0381(18) Uani 1 1 d . . . . .
H40 H 0.6555 0.3822 0.4844 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5353(5) 0.4735(3) 0.4069(4) 0.0325(17) Uani 1 1 d . . . . .
C42 C 0.5394(5) 0.5212(4) 0.3566(5) 0.0388(19) Uani 1 1 d . . . . .
C43 C 0.8604(6) 0.5495(4) 0.2863(4) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.8463 0.5160 0.2573 0.050 Uiso 1 1 calc R U . . .
C44 C 0.9233(6) 0.5940(4) 0.2680(4) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.9508 0.5905 0.2279 0.052 Uiso 1 1 calc R U . . .
C45 C 0.9437(6) 0.6418(4) 0.3091(4) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.9852 0.6729 0.2974 0.051 Uiso 1 1 calc R U . . .
C46 C 0.9037(5) 0.6461(4) 0.3693(4) 0.0346(17) Uani 1 1 d . . . . .
C47 C 0.9197(5) 0.6926(4) 0.4171(4) 0.0332(17) Uani 1 1 d . . . . .
C48 C 0.8798(5) 0.6919(4) 0.4738(4) 0.0380(19) Uani 1 1 d . . . . .
H48 H 0.8918 0.7245 0.5042 0.046 Uiso 1 1 calc R U . . .
C49 C 0.8203(5) 0.6432(4) 0.4885(4) 0.0355(18) Uani 1 1 d . . . . .
C50 C 0.7969(5) 0.5959(3) 0.4448(4) 0.0339(17) Uani 1 1 d . . . . .
C51 C 0.8403(5) 0.5989(3) 0.3849(4) 0.0298(16) Uani 1 1 d . . . . .
C52 C 0.8412(6) 0.4124(4) 0.4737(4) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.8213 0.4411 0.5056 0.050 Uiso 1 1 calc R U . . .
C53 C 0.9026(6) 0.3685(4) 0.4901(4) 0.0407(19) Uani 1 1 d . . . . .
H53 H 0.9243 0.3670 0.5323 0.049 Uiso 1 1 calc R U . . .
C54 C 0.9326(6) 0.3259(4) 0.4435(4) 0.0403(19) Uani 1 1 d . . . . .
H54 H 0.9744 0.2945 0.4539 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9010(5) 0.3299(3) 0.3818(4) 0.0302(16) Uani 1 1 d . . . . .
C56 C 0.9298(5) 0.2914(4) 0.3300(4) 0.0329(16) Uani 1 1 d . . . . .
C57 C 0.8971(6) 0.3010(4) 0.2707(4) 0.0375(19) Uani 1 1 d . . . . .
H57 H 0.9181 0.2762 0.2360 0.045 Uiso 1 1 calc R U . . .
C58 C 0.8329(5) 0.3466(4) 0.2600(4) 0.0349(17) Uani 1 1 d . . . . .
C59 C 0.7983(5) 0.3856(4) 0.3077(4) 0.0341(17) Uani 1 1 d . . . . .
C60 C 0.8371(5) 0.3760(4) 0.3700(4) 0.0306(16) Uani 1 1 d . . . . .
O5 O 0.3613(5) 0.6814(4) 0.1573(5) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.3265 0.6513 0.1636 0.115 Uiso 1 1 calc R U . . .
O6 O 0.3611(7) 0.3155(4) 0.0959(6) 0.093(3) Uani 1 1 d . . . . .
H6A H 0.3277 0.3439 0.0820 0.140 Uiso 1 1 calc R U . . .
C61 C 0.3184(10) 0.7375(6) 0.1498(8) 0.088(5) Uani 1 1 d . . . . .
H61A H 0.2572 0.7297 0.1546 0.133 Uiso 1 1 calc R U . . .
H61B H 0.3297 0.7549 0.1072 0.133 Uiso 1 1 calc R U . . .
H61C H 0.3373 0.7686 0.1820 0.133 Uiso 1 1 calc R U . . .
C62 C 0.3167(11) 0.2539(8) 0.0994(9) 0.110(6) Uani 1 1 d . . . . .
H62A H 0.3563 0.2204 0.1137 0.165 Uiso 1 1 calc R U . . .
H62B H 0.2946 0.2427 0.0571 0.165 Uiso 1 1 calc R U . . .
H62C H 0.2692 0.2573 0.1295 0.165 Uiso 1 1 calc R U . . .
O7 O 0.5308(7) 0.7228(6) 0.1501(6) 0.105(3) Uani 1 1 d . U . . .
H7 H 0.4793 0.7147 0.1575 0.158 Uiso 1 1 calc R U . . .
C63 C 0.5376(9) 0.7510(6) 0.0949(7) 0.074(3) Uani 1 1 d . . . . .
H63A H 0.5245 0.7970 0.0994 0.112 Uiso 1 1 calc R U . . .
H63B H 0.4976 0.7313 0.0649 0.112 Uiso 1 1 calc R U . . .
H63C H 0.5959 0.7459 0.0789 0.112 Uiso 1 1 calc R U . . .
O8 O 0.4746(11) 0.7279(7) -0.0950(8) 0.147(5) Uani 1 1 d . U . . .
H8A H 0.4944 0.6903 -0.0964 0.221 Uiso 1 1 calc R U . . .
O10 O 0.2840(15) 0.7383(10) -0.0236(10) 0.214(9) Uani 1 1 d . U . . .
H10A H 0.3341 0.7528 -0.0177 0.322 Uiso 1 1 d R U . . .
H10B H 0.2910 0.6996 -0.0360 0.322 Uiso 1 1 d R U . . .
C64 C 0.4393(14) 0.7421(9) -0.1502(10) 0.144(10) Uani 1 1 d . U . . .
H64A H 0.3822 0.7599 -0.1431 0.216 Uiso 1 1 calc R U . . .
H64B H 0.4349 0.7029 -0.1761 0.216 Uiso 1 1 calc R U . . .
H64C H 0.4745 0.7740 -0.1725 0.216 Uiso 1 1 calc R U . . .
O9 O 0.2609(12) 0.2299(10) 0.2799(11) 0.204(9) Uani 1 1 d D U . . .
H9A H 0.2451 0.2392 0.3170 0.305 Uiso 1 1 calc R U . . .
C65 C 0.3400(9) 0.2601(9) 0.2670(9) 0.107(6) Uani 1 1 d D U . . .
H65A H 0.3713 0.2349 0.2353 0.161 Uiso 1 1 calc R U . . .
H65B H 0.3735 0.2626 0.3064 0.161 Uiso 1 1 calc R U . . .
H65C H 0.3299 0.3037 0.2506 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C19 1.883(8) . ?
Zn1 O1 2.102(5) . ?
Zn1 N1 2.199(7) . ?
Zn1 O2 2.110(5) . ?
Zn1 N2 2.134(7) . ?
Zn1 N3 2.130(7) . ?
Zn1 N4 2.122(7) . ?
O1 C20 1.299(10) . ?
N1 C1 1.308(12) . ?
N1 C12 1.365(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.443(13) . ?
Br2 C17 1.883(9) . ?
O2 C29 1.306(9) . ?
N2 C10 1.336(12) . ?
N2 C11 1.365(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(15) . ?
Zn2 O3 2.106(5) . ?
Zn2 O4 2.097(5) . ?
Zn2 N5 2.157(7) . ?
Zn2 N6 2.197(7) . ?
Zn2 N7 2.172(7) . ?
Zn2 N8 2.140(7) . ?
Br3 C28 1.888(8) . ?
N3 C13 1.321(11) . ?
N3 C21 1.358(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(15) . ?
O3 C50 1.286(9) . ?
Br4 C26 1.912(9) . ?
N4 C22 1.332(11) . ?
N4 C30 1.386(11) . ?
C4 C5 1.378(15) . ?
C4 C12 1.436(13) . ?
O4 C59 1.291(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(18) . ?
Br5 C47 1.929(8) . ?
N5 C31 1.325(13) . ?
N5 C42 1.346(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.438(15) . ?
Br6 C49 1.887(9) . ?
N6 C40 1.325(11) . ?
N6 C41 1.343(10) . ?
C7 C8 1.408(16) . ?
C7 C11 1.391(12) . ?
Br7 C56 1.892(8) . ?
N7 C43 1.321(11) . ?
N7 C51 1.384(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(16) . ?
Br8 C58 1.888(9) . ?
N8 C52 1.332(11) . ?
N8 C60 1.363(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.338(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(12) . ?
C16 C17 1.417(13) . ?
C16 C21 1.424(12) . ?
C17 C18 1.375(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(12) . ?
C19 C20 1.368(12) . ?
C20 C21 1.450(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(11) . ?
C25 C26 1.424(13) . ?
C25 C30 1.404(12) . ?
C26 C27 1.323(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(13) . ?
C28 C29 1.413(11) . ?
C29 C30 1.432(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(14) . ?
C34 C35 1.430(15) . ?
C34 C42 1.394(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.434(13) . ?
C37 C38 1.432(14) . ?
C37 C41 1.405(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.448(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.353(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.414(13) . ?
C46 C47 1.416(11) . ?
C46 C51 1.434(11) . ?
C47 C48 1.345(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.409(12) . ?
C49 C50 1.392(11) . ?
C50 C51 1.433(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(11) . ?
C55 C56 1.423(11) . ?
C55 C60 1.410(11) . ?
C56 C57 1.361(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(12) . ?
C58 C59 1.398(11) . ?
C59 C60 1.455(11) . ?
O5 H5A 0.8400 . ?
O5 C61 1.353(15) . ?
O6 H6A 0.8400 . ?
O6 C62 1.456(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C63 1.303(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O8 H8A 0.8400 . ?
O8 C64 1.32(2) . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8499 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C65 1.416(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 99.6(2) . . ?
O1 Zn1 O2 163.4(2) . . ?
O1 Zn1 N2 95.1(2) . . ?
O1 Zn1 N3 78.6(2) . . ?
O1 Zn1 N4 91.9(2) . . ?
O2 Zn1 N1 94.3(2) . . ?
O2 Zn1 N2 96.7(2) . . ?
O2 Zn1 N3 88.8(2) . . ?
O2 Zn1 N4 78.8(2) . . ?
N2 Zn1 N1 77.3(3) . . ?
N3 Zn1 N1 172.1(3) . . ?
N3 Zn1 N2 95.1(3) . . ?
N4 Zn1 N1 90.8(3) . . ?
N4 Zn1 N2 167.0(3) . . ?
N4 Zn1 N3 96.9(3) . . ?
C20 O1 Zn1 113.9(5) . . ?
C1 N1 Zn1 128.6(6) . . ?
C1 N1 C12 119.6(8) . . ?
C12 N1 Zn1 111.3(6) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(9) . . ?
C2 C1 H1 118.1 . . ?
C29 O2 Zn1 112.5(4) . . ?
C10 N2 Zn1 128.3(6) . . ?
C10 N2 C11 117.0(8) . . ?
C11 N2 Zn1 114.7(6) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.2(9) . . ?
C3 C2 H2 121.9 . . ?
O3 Zn2 N5 98.3(2) . . ?
O3 Zn2 N6 91.3(2) . . ?
O3 Zn2 N7 78.7(2) . . ?
O3 Zn2 N8 94.0(2) . . ?
O4 Zn2 O3 164.3(2) . . ?
O4 Zn2 N5 92.1(2) . . ?
O4 Zn2 N6 102.5(2) . . ?
O4 Zn2 N7 88.8(2) . . ?
O4 Zn2 N8 77.7(2) . . ?
N5 Zn2 N6 76.5(3) . . ?
N5 Zn2 N7 95.3(3) . . ?
N7 Zn2 N6 166.1(2) . . ?
N8 Zn2 N5 165.0(3) . . ?
N8 Zn2 N6 94.7(3) . . ?
N8 Zn2 N7 95.6(3) . . ?
C13 N3 Zn1 128.0(7) . . ?
C13 N3 C21 119.8(8) . . ?
C21 N3 Zn1 112.2(5) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(9) . . ?
C4 C3 H3 118.9 . . ?
C50 O3 Zn2 113.6(5) . . ?
C22 N4 Zn1 127.8(6) . . ?
C22 N4 C30 119.3(7) . . ?
C30 N4 Zn1 112.9(5) . . ?
C3 C4 C12 117.1(9) . . ?
C5 C4 C3 122.9(9) . . ?
C5 C4 C12 120.0(9) . . ?
C59 O4 Zn2 113.9(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(9) . . ?
C6 C5 H5 119.7 . . ?
C31 N5 Zn2 126.1(6) . . ?
C31 N5 C42 119.4(8) . . ?
C42 N5 Zn2 114.5(6) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(10) . . ?
C7 C6 H6 120.1 . . ?
C40 N6 Zn2 129.5(6) . . ?
C40 N6 C41 116.8(7) . . ?
C41 N6 Zn2 113.5(6) . . ?
C8 C7 C6 121.8(9) . . ?
C11 C7 C6 119.6(10) . . ?
C11 C7 C8 118.6(9) . . ?
C43 N7 Zn2 130.5(6) . . ?
C43 N7 C51 119.0(7) . . ?
C51 N7 Zn2 110.5(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(9) . . ?
C9 C8 H8 120.5 . . ?
C52 N8 Zn2 128.7(6) . . ?
C52 N8 C60 117.7(7) . . ?
C60 N8 Zn2 113.3(5) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.1(9) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 124.5(9) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N2 C11 C7 122.8(9) . . ?
N2 C11 C12 117.1(8) . . ?
C7 C11 C12 120.2(9) . . ?
N1 C12 C4 121.0(8) . . ?
N1 C12 C11 119.2(8) . . ?
C11 C12 C4 119.7(8) . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.1(9) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(9) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 125.4(9) . . ?
C15 C16 C21 117.1(8) . . ?
C17 C16 C21 117.5(8) . . ?
C16 C17 Br2 119.7(7) . . ?
C18 C17 Br2 120.3(7) . . ?
C18 C17 C16 120.0(8) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(8) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 Br1 117.3(6) . . ?
C20 C19 Br1 120.0(6) . . ?
C20 C19 C18 122.7(8) . . ?
O1 C20 C19 125.2(8) . . ?
O1 C20 C21 119.0(7) . . ?
C19 C20 C21 115.8(8) . . ?
N3 C21 C16 121.0(8) . . ?
N3 C21 C20 116.3(7) . . ?
C16 C21 C20 122.7(8) . . ?
N4 C22 H22 118.7 . . ?
N4 C22 C23 122.5(8) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(8) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(8) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 125.1(8) . . ?
C24 C25 C30 117.5(8) . . ?
C30 C25 C26 117.5(7) . . ?
C25 C26 Br4 119.8(6) . . ?
C27 C26 Br4 118.9(7) . . ?
C27 C26 C25 121.3(8) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 Br3 118.4(6) . . ?
C29 C28 Br3 119.1(6) . . ?
C29 C28 C27 122.5(7) . . ?
O2 C29 C28 124.6(7) . . ?
O2 C29 C30 121.3(7) . . ?
C28 C29 C30 114.0(7) . . ?
N4 C30 C25 121.8(7) . . ?
N4 C30 C29 114.2(7) . . ?
C25 C30 C29 123.9(7) . . ?
N5 C31 H31 119.2 . . ?
N5 C31 C32 121.6(10) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(11) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(9) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 123.2(9) . . ?
C42 C34 C33 116.7(9) . . ?
C42 C34 C35 120.1(9) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.7(8) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(8) . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 121.1(8) . . ?
C41 C37 C36 120.8(9) . . ?
C41 C37 C38 118.1(8) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 C37 117.0(8) . . ?
C39 C38 H38 121.5 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(9) . . ?
C40 C39 H39 119.8 . . ?
N6 C40 C39 124.4(8) . . ?
N6 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
N6 C41 C37 123.3(8) . . ?
N6 C41 C42 117.4(7) . . ?
C37 C41 C42 119.3(8) . . ?
N5 C42 C34 123.0(8) . . ?
N5 C42 C41 117.9(7) . . ?
C34 C42 C41 119.1(8) . . ?
N7 C43 H43 117.9 . . ?
N7 C43 C44 124.1(8) . . ?
C44 C43 H43 117.9 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(9) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(8) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 126.8(8) . . ?
C45 C46 C51 118.0(7) . . ?
C47 C46 C51 115.2(8) . . ?
C46 C47 Br5 118.2(6) . . ?
C48 C47 Br5 119.3(6) . . ?
C48 C47 C46 122.5(8) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(8) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 Br6 117.9(6) . . ?
C50 C49 Br6 119.7(6) . . ?
C50 C49 C48 122.4(8) . . ?
O3 C50 C49 123.8(8) . . ?
O3 C50 C51 121.2(7) . . ?
C49 C50 C51 115.0(7) . . ?
N7 C51 C46 119.9(7) . . ?
N7 C51 C50 116.1(7) . . ?
C50 C51 C46 124.1(7) . . ?
N8 C52 H52 118.1 . . ?
N8 C52 C53 123.9(8) . . ?
C53 C52 H52 118.1 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.7(8) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(8) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 124.5(7) . . ?
C54 C55 C60 117.4(7) . . ?
C60 C55 C56 118.1(7) . . ?
C55 C56 Br7 119.8(6) . . ?
C57 C56 Br7 120.2(6) . . ?
C57 C56 C55 119.9(7) . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(8) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 Br8 117.4(6) . . ?
C59 C58 Br8 118.9(6) . . ?
C59 C58 C57 123.6(8) . . ?
O4 C59 C58 126.1(8) . . ?
O4 C59 C60 120.1(7) . . ?
C58 C59 C60 113.8(7) . . ?
N8 C60 C55 122.7(7) . . ?
N8 C60 C59 113.9(7) . . ?
C55 C60 C59 123.3(7) . . ?
C61 O5 H5A 109.5 . . ?
C62 O6 H6A 109.5 . . ?
O5 C61 H61A 109.5 . . ?
O5 C61 H61B 109.5 . . ?
O5 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 O7 H7 109.5 . . ?
O7 C63 H63A 109.5 . . ?
O7 C63 H63B 109.5 . . ?
O7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 O8 H8A 109.5 . . ?
H10A O10 H10B 105.0 . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 O9 H9A 109.5 . . ?
O9 C65 H65A 109.5 . . ?
O9 C65 H65B 109.5 . . ?
O9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C19 C20 O1 -2.8(11) . . . . ?
Br1 C19 C20 C21 179.1(6) . . . . ?
Zn1 O1 C20 C19 -179.0(6) . . . . ?
Zn1 O1 C20 C21 -0.9(9) . . . . ?
Zn1 N1 C1 C2 -173.7(7) . . . . ?
Zn1 N1 C12 C4 176.4(6) . . . . ?
Zn1 N1 C12 C11 -6.5(9) . . . . ?
Zn1 O2 C29 C28 -179.9(6) . . . . ?
Zn1 O2 C29 C30 4.4(9) . . . . ?
Zn1 N2 C10 C9 -178.3(7) . . . . ?
Zn1 N2 C11 C7 179.5(6) . . . . ?
Zn1 N2 C11 C12 0.2(9) . . . . ?
Zn1 N3 C13 C14 179.8(7) . . . . ?
Zn1 N3 C21 C16 179.8(6) . . . . ?
Zn1 N3 C21 C20 0.8(9) . . . . ?
Zn1 N4 C22 C23 179.3(7) . . . . ?
Zn1 N4 C30 C25 -179.0(6) . . . . ?
Zn1 N4 C30 C29 4.0(9) . . . . ?
O1 C20 C21 N3 0.1(11) . . . . ?
O1 C20 C21 C16 -178.9(7) . . . . ?
N1 C1 C2 C3 0.8(15) . . . . ?
C1 N1 C12 C4 3.7(13) . . . . ?
C1 N1 C12 C11 -179.1(8) . . . . ?
C1 C2 C3 C4 -0.5(15) . . . . ?
Br2 C17 C18 C19 -179.2(6) . . . . ?
O2 C29 C30 N4 -5.8(11) . . . . ?
O2 C29 C30 C25 177.3(7) . . . . ?
N2 C11 C12 N1 4.5(11) . . . . ?
N2 C11 C12 C4 -178.3(7) . . . . ?
C2 C3 C4 C5 -179.5(10) . . . . ?
C2 C3 C4 C12 1.7(15) . . . . ?
Zn2 O3 C50 C49 -179.8(6) . . . . ?
Zn2 O3 C50 C51 -0.3(9) . . . . ?
Zn2 O4 C59 C58 -168.6(7) . . . . ?
Zn2 O4 C59 C60 10.5(9) . . . . ?
Zn2 N5 C31 C32 178.8(8) . . . . ?
Zn2 N5 C42 C34 179.0(7) . . . . ?
Zn2 N5 C42 C41 0.6(9) . . . . ?
Zn2 N6 C40 C39 174.5(7) . . . . ?
Zn2 N6 C41 C37 -175.4(6) . . . . ?
Zn2 N6 C41 C42 4.3(9) . . . . ?
Zn2 N7 C43 C44 -179.8(7) . . . . ?
Zn2 N7 C51 C46 -179.8(5) . . . . ?
Zn2 N7 C51 C50 2.0(8) . . . . ?
Zn2 N8 C52 C53 -173.2(7) . . . . ?
Zn2 N8 C60 C55 173.2(6) . . . . ?
Zn2 N8 C60 C59 -4.9(8) . . . . ?
Br3 C28 C29 O2 4.4(11) . . . . ?
Br3 C28 C29 C30 -179.5(6) . . . . ?
N3 C13 C14 C15 1.5(16) . . . . ?
C3 C4 C5 C6 178.3(10) . . . . ?
C3 C4 C12 N1 -3.3(13) . . . . ?
C3 C4 C12 C11 179.5(8) . . . . ?
O3 C50 C51 N7 -1.3(11) . . . . ?
O3 C50 C51 C46 -179.4(7) . . . . ?
Br4 C26 C27 C28 178.7(6) . . . . ?
N4 C22 C23 C24 -2.7(14) . . . . ?
C4 C5 C6 C7 2.3(16) . . . . ?
O4 C59 C60 N8 -3.7(11) . . . . ?
O4 C59 C60 C55 178.2(7) . . . . ?
C5 C4 C12 N1 177.9(9) . . . . ?
C5 C4 C12 C11 0.7(13) . . . . ?
C5 C6 C7 C8 -178.9(10) . . . . ?
C5 C6 C7 C11 0.7(15) . . . . ?
Br5 C47 C48 C49 -179.5(6) . . . . ?
N5 C31 C32 C33 0.0(18) . . . . ?
C6 C7 C8 C9 -177.2(10) . . . . ?
C6 C7 C11 N2 177.7(8) . . . . ?
C6 C7 C11 C12 -2.9(13) . . . . ?
Br6 C49 C50 O3 0.9(11) . . . . ?
Br6 C49 C50 C51 -178.7(5) . . . . ?
N6 C41 C42 N5 -3.4(11) . . . . ?
N6 C41 C42 C34 178.2(8) . . . . ?
C7 C8 C9 C10 -2.2(15) . . . . ?
C7 C11 C12 N1 -174.9(8) . . . . ?
C7 C11 C12 C4 2.3(12) . . . . ?
Br7 C56 C57 C58 -178.2(6) . . . . ?
N7 C43 C44 C45 -0.1(15) . . . . ?
C8 C7 C11 N2 -2.6(13) . . . . ?
C8 C7 C11 C12 176.7(8) . . . . ?
C8 C9 C10 N2 0.7(15) . . . . ?
Br8 C58 C59 O4 1.2(12) . . . . ?
Br8 C58 C59 C60 -177.9(5) . . . . ?
N8 C52 C53 C54 0.1(14) . . . . ?
C10 N2 C11 C7 1.1(12) . . . . ?
C10 N2 C11 C12 -178.3(7) . . . . ?
C11 N2 C10 C9 -0.1(13) . . . . ?
C11 C7 C8 C9 3.2(14) . . . . ?
C12 N1 C1 C2 -2.5(14) . . . . ?
C12 C4 C5 C6 -3.0(15) . . . . ?
C13 N3 C21 C16 0.4(12) . . . . ?
C13 N3 C21 C20 -178.6(8) . . . . ?
C13 C14 C15 C16 -1.6(16) . . . . ?
C14 C15 C16 C17 179.6(10) . . . . ?
C14 C15 C16 C21 1.1(14) . . . . ?
C15 C16 C17 Br2 2.2(13) . . . . ?
C15 C16 C17 C18 -179.0(9) . . . . ?
C15 C16 C21 N3 -0.5(12) . . . . ?
C15 C16 C21 C20 178.4(8) . . . . ?
C16 C17 C18 C19 2.0(13) . . . . ?
C17 C16 C21 N3 -179.1(8) . . . . ?
C17 C16 C21 C20 -0.1(12) . . . . ?
C17 C18 C19 Br1 180.0(7) . . . . ?
C17 C18 C19 C20 -3.0(13) . . . . ?
C18 C19 C20 O1 -179.7(7) . . . . ?
C18 C19 C20 C21 2.2(12) . . . . ?
C19 C20 C21 N3 178.3(7) . . . . ?
C19 C20 C21 C16 -0.7(12) . . . . ?
C21 N3 C13 C14 -0.9(14) . . . . ?
C21 C16 C17 Br2 -179.4(6) . . . . ?
C21 C16 C17 C18 -0.6(12) . . . . ?
C22 N4 C30 C25 -0.2(12) . . . . ?
C22 N4 C30 C29 -177.2(7) . . . . ?
C22 C23 C24 C25 4.4(14) . . . . ?
C23 C24 C25 C26 176.3(8) . . . . ?
C23 C24 C25 C30 -4.0(13) . . . . ?
C24 C25 C26 Br4 1.0(12) . . . . ?
C24 C25 C26 C27 -177.9(9) . . . . ?
C24 C25 C30 N4 1.8(12) . . . . ?
C24 C25 C30 C29 178.5(8) . . . . ?
C25 C26 C27 C28 -2.4(13) . . . . ?
C26 C25 C30 N4 -178.4(8) . . . . ?
C26 C25 C30 C29 -1.7(12) . . . . ?
C26 C27 C28 Br3 -179.7(7) . . . . ?
C26 C27 C28 C29 1.8(13) . . . . ?
C27 C28 C29 O2 -177.1(7) . . . . ?
C27 C28 C29 C30 -1.1(11) . . . . ?
C28 C29 C30 N4 178.1(7) . . . . ?
C28 C29 C30 C25 1.1(11) . . . . ?
C30 N4 C22 C23 0.6(13) . . . . ?
C30 C25 C26 Br4 -178.7(6) . . . . ?
C30 C25 C26 C27 2.4(12) . . . . ?
C31 N5 C42 C34 -3.0(13) . . . . ?
C31 N5 C42 C41 178.7(8) . . . . ?
C31 C32 C33 C34 1.0(18) . . . . ?
C32 C33 C34 C35 176.7(11) . . . . ?
C32 C33 C34 C42 -2.8(15) . . . . ?
C33 C34 C35 C36 179.1(10) . . . . ?
C33 C34 C42 N5 3.9(14) . . . . ?
C33 C34 C42 C41 -177.8(8) . . . . ?
C34 C35 C36 C37 -0.4(15) . . . . ?
C35 C34 C42 N5 -175.7(9) . . . . ?
C35 C34 C42 C41 2.6(13) . . . . ?
C35 C36 C37 C38 179.8(9) . . . . ?
C35 C36 C37 C41 0.9(14) . . . . ?
C36 C37 C38 C39 177.8(9) . . . . ?
C36 C37 C41 N6 -180.0(8) . . . . ?
C36 C37 C41 C42 0.4(12) . . . . ?
C37 C38 C39 C40 3.1(13) . . . . ?
C37 C41 C42 N5 176.2(8) . . . . ?
C37 C41 C42 C34 -2.1(12) . . . . ?
C38 C37 C41 N6 1.0(12) . . . . ?
C38 C37 C41 C42 -178.6(8) . . . . ?
C38 C39 C40 N6 -0.6(15) . . . . ?
C40 N6 C41 C37 1.4(12) . . . . ?
C40 N6 C41 C42 -178.9(7) . . . . ?
C41 N6 C40 C39 -1.7(13) . . . . ?
C41 C37 C38 C39 -3.2(13) . . . . ?
C42 N5 C31 C32 0.9(14) . . . . ?
C42 C34 C35 C36 -1.4(15) . . . . ?
C43 N7 C51 C46 1.4(11) . . . . ?
C43 N7 C51 C50 -176.8(7) . . . . ?
C43 C44 C45 C46 1.2(14) . . . . ?
C44 C45 C46 C47 178.9(9) . . . . ?
C44 C45 C46 C51 -1.0(13) . . . . ?
C45 C46 C47 Br5 2.2(11) . . . . ?
C45 C46 C47 C48 -178.4(8) . . . . ?
C45 C46 C51 N7 -0.3(11) . . . . ?
C45 C46 C51 C50 177.7(8) . . . . ?
C46 C47 C48 C49 1.1(12) . . . . ?
C47 C46 C51 N7 179.8(7) . . . . ?
C47 C46 C51 C50 -2.1(11) . . . . ?
C47 C48 C49 Br6 178.0(6) . . . . ?
C47 C48 C49 C50 -3.2(13) . . . . ?
C48 C49 C50 O3 -177.9(7) . . . . ?
C48 C49 C50 C51 2.5(11) . . . . ?
C49 C50 C51 N7 178.3(7) . . . . ?
C49 C50 C51 C46 0.2(11) . . . . ?
C51 N7 C43 C44 -1.2(13) . . . . ?
C51 C46 C47 Br5 -178.0(5) . . . . ?
C51 C46 C47 C48 1.5(11) . . . . ?
C52 N8 C60 C55 -0.8(11) . . . . ?
C52 N8 C60 C59 -178.9(7) . . . . ?
C52 C53 C54 C55 1.2(14) . . . . ?
C53 C54 C55 C56 176.7(8) . . . . ?
C53 C54 C55 C60 -2.2(13) . . . . ?
C54 C55 C56 Br7 -1.5(11) . . . . ?
C54 C55 C56 C57 -177.2(8) . . . . ?
C54 C55 C60 N8 2.0(11) . . . . ?
C54 C55 C60 C59 179.9(8) . . . . ?
C55 C56 C57 C58 -2.4(12) . . . . ?
C56 C55 C60 N8 -177.0(7) . . . . ?
C56 C55 C60 C59 0.9(11) . . . . ?
C56 C57 C58 Br8 -179.6(6) . . . . ?
C56 C57 C58 C59 0.5(13) . . . . ?
C57 C58 C59 O4 -179.0(8) . . . . ?
C57 C58 C59 C60 1.9(12) . . . . ?
C58 C59 C60 N8 175.5(7) . . . . ?
C58 C59 C60 C55 -2.6(11) . . . . ?
C60 N8 C52 C53 -0.3(13) . . . . ?
C60 C55 C56 Br7 177.4(5) . . . . ?
C60 C55 C56 C57 1.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5148(13)
2 0.4852(13)

####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2233913'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Br4 N4 O4 Zn'
_chemical_formula_sum            'C30 H20 Br4 N4 O4 Zn'
_chemical_formula_weight         885.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0380(6)
_cell_length_b                   16.0310(7)
_cell_length_c                   15.9974(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.843(2)
_cell_angle_gamma                90
_cell_volume                     3058.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.996
_cell_measurement_theta_min      3.232
_shelx_estimated_absorpt_T_max   0.492
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.6884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.083
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+4.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C28(H28), C3(H3), C16(H16), C7(H7), C19(H19), C25(H25), C27(H27),
 C18(H18), C17(H17), C22(H22), C20(H20), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br3 Br 0.80150(3) 0.62164(2) 0.67369(2) 0.02843(9) Uani 1 1 d . . . . .
Br1 Br 0.90870(3) 0.92595(2) 0.14697(2) 0.03723(10) Uani 1 1 d . . . . .
Br2 Br 1.12943(3) 0.62716(2) 0.13590(3) 0.03743(10) Uani 1 1 d . . . . .
Br4 Br 0.37621(3) 0.59998(3) 0.38265(3) 0.04225(11) Uani 1 1 d . . . . .
Zn1 Zn 0.89292(3) 0.78660(3) 0.43526(3) 0.02046(10) Uani 1 1 d . . . . .
O2 O 0.86316(15) 0.70607(12) 0.52530(13) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.72581(19) 0.74479(15) 0.35298(15) 0.0211(5) Uani 1 1 d . . . . .
O1 O 0.90393(16) 0.84512(12) 0.32187(13) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.83605(19) 0.89554(15) 0.48601(16) 0.0218(5) Uani 1 1 d . . . . .
O3 O 1.32839(16) 0.94882(14) 0.72806(15) 0.0323(5) Uani 1 1 d . . . . .
N3 N 1.04453(19) 0.83927(15) 0.53559(16) 0.0215(5) Uani 1 1 d . . . . .
O4 O 0.76829(19) 1.10511(14) 0.60576(16) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.98295(19) 0.69462(14) 0.39434(16) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.5672(2) 0.67595(18) 0.36676(19) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.9642(2) 0.82119(18) 0.2013(2) 0.0245(6) Uani 1 1 d . . . . .
C13 C 0.5295(2) 0.63164(18) 0.4249(2) 0.0260(6) Uani 1 1 d . . . . .
C4 C 1.0598(2) 0.69408(19) 0.1968(2) 0.0265(6) Uani 1 1 d . . . . .
C12 C 0.5997(2) 0.61302(18) 0.5128(2) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.572587 0.582425 0.550517 0.029 Uiso 1 1 calc R . . . .
C1 C 0.9519(2) 0.79929(17) 0.28135(19) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.9975(2) 0.71838(17) 0.31802(19) 0.0203(6) Uani 1 1 d . . . . .
C11 C 0.7125(2) 0.63924(17) 0.54750(19) 0.0214(6) Uani 1 1 d . . . . .
C23 C 1.0342(2) 0.90716(17) 0.58061(18) 0.0202(6) Uani 1 1 d . . . . .
C28 C 0.7302(2) 0.92260(19) 0.4594(2) 0.0254(6) Uani 1 1 d . . . . .
H28 H 0.672715 0.892364 0.412652 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7597(2) 0.68232(17) 0.49569(18) 0.0198(5) Uani 1 1 d . . . . .
C15 C 0.6820(2) 0.69995(17) 0.40312(18) 0.0194(5) Uani 1 1 d . . . . .
C3 C 1.0165(2) 0.76971(19) 0.1595(2) 0.0277(6) Uani 1 1 d . . . . .
H3 H 1.021899 0.787451 0.104749 0.033 Uiso 1 1 calc R . . . .
C26 C 0.7834(2) 1.03567(18) 0.5644(2) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.6603(2) 0.76541(18) 0.26782(19) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.692220 0.795294 0.232882 0.029 Uiso 1 1 calc R . . . .
C7 C 1.0241(2) 0.62243(18) 0.4336(2) 0.0259(6) Uani 1 1 d . . . . .
H7 H 1.013314 0.606686 0.486681 0.031 Uiso 1 1 calc R . . . .
C19 C 1.1487(2) 0.80960(18) 0.55644(19) 0.0229(6) Uani 1 1 d . . . . .
H19 H 1.156881 0.761580 0.524885 0.027 Uiso 1 1 calc R . . . .
C25 C 0.8939(2) 1.00828(19) 0.5940(2) 0.0253(6) Uani 1 1 d . . . . .
H25 H 0.952540 1.037136 0.641162 0.030 Uiso 1 1 calc R . . . .
C21 C 1.2323(2) 0.91530(18) 0.66703(19) 0.0237(6) Uani 1 1 d . . . . .
C27 C 0.6995(2) 0.99160(19) 0.4956(2) 0.0260(6) Uani 1 1 d . . . . .
H27 H 0.623263 1.008482 0.474068 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5002(2) 0.70074(19) 0.2765(2) 0.0279(6) Uani 1 1 d . . . . .
H18 H 0.422810 0.686634 0.249974 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5460(2) 0.74508(19) 0.2269(2) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.501217 0.761737 0.165927 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1252(2) 0.94720(18) 0.64668(19) 0.0232(6) Uani 1 1 d . . . . .
H22 H 1.114867 0.995134 0.677344 0.028 Uiso 1 1 calc R . . . .
C24 C 0.9171(2) 0.93834(17) 0.55360(19) 0.0208(6) Uani 1 1 d . . . . .
C5 C 1.0528(2) 0.66576(18) 0.2780(2) 0.0236(6) Uani 1 1 d . . . . .
C20 C 1.2433(2) 0.84490(18) 0.6206(2) 0.0241(6) Uani 1 1 d . . . . .
H20 H 1.315131 0.821767 0.633176 0.029 Uiso 1 1 calc R . . . .
C29 C 1.3193(3) 1.0168(2) 0.7827(3) 0.0503(11) Uani 1 1 d . . . . .
H29A H 1.269489 1.059510 0.743006 0.075 Uiso 1 1 calc GR . . . .
H29B H 1.393705 1.040893 0.816870 0.075 Uiso 1 1 calc GR . . . .
H29C H 1.288506 0.996515 0.825569 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.6565(3) 1.1371(2) 0.5778(3) 0.0429(9) Uani 1 1 d . . . . .
H30A H 0.625920 1.150384 0.512489 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.658083 1.187695 0.612721 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.609126 1.095036 0.589263 0.064 Uiso 1 1 calc GR . . . .
C9 C 1.0959(2) 0.58953(19) 0.3224(2) 0.0271(6) Uani 1 1 d . . . . .
H9 H 1.134036 0.552821 0.298041 0.032 Uiso 1 1 calc R . . . .
C8 C 1.0829(2) 0.56829(19) 0.4003(2) 0.0286(7) Uani 1 1 d . . . . .
H8 H 1.113264 0.517660 0.431266 0.034 Uiso 1 1 calc R . . . .


_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
Br3 C11 1.899(3) . ?
Br1 C2 1.895(3) . ?
Br2 C4 1.907(3) . ?
Br4 C13 1.902(3) . ?
Zn1 O2 2.0842(19) . ?
Zn1 N2 2.147(2) . ?
Zn1 O1 2.0980(19) . ?
Zn1 N4 2.178(2) . ?
Zn1 N3 2.152(2) . ?
Zn1 N1 2.145(2) . ?
O2 C10 1.293(3) . ?
N2 C15 1.363(3) . ?
N2 C16 1.324(4) . ?
O1 C1 1.295(3) . ?
N4 C28 1.341(4) . ?
N4 C24 1.354(4) . ?
O3 C21 1.350(3) . ?
O3 C29 1.431(4) . ?
N3 C23 1.341(4) . ?
N3 C19 1.347(4) . ?
O4 C26 1.349(4) . ?
O4 C30 1.436(4) . ?
N1 C6 1.363(4) . ?
N1 C7 1.323(4) . ?
C14 C13 1.407(4) . ?
C14 C15 1.422(4) . ?
C14 C18 1.409(4) . ?
C2 C1 1.399(4) . ?
C2 C3 1.401(4) . ?
C13 C12 1.365(4) . ?
C4 C3 1.368(4) . ?
C4 C5 1.414(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.410(4) . ?
C1 C6 1.449(4) . ?
C6 C5 1.419(4) . ?
C11 C10 1.398(4) . ?
C23 C22 1.386(4) . ?
C23 C24 1.495(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(4) . ?
C10 C15 1.445(4) . ?
C3 H3 0.9500 . ?
C26 C25 1.393(4) . ?
C26 C27 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(4) . ?
C21 C22 1.396(4) . ?
C21 C20 1.390(4) . ?
C27 H27 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.370(4) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C5 C9 1.411(4) . ?
C20 H20 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.367(4) . ?
C8 H8 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 N2 78.70(8) . . ?
O2 Zn1 O1 166.27(8) . . ?
O2 Zn1 N4 93.01(8) . . ?
O2 Zn1 N3 95.69(8) . . ?
O2 Zn1 N1 93.60(8) . . ?
N2 Zn1 N4 93.72(9) . . ?
N2 Zn1 N3 168.01(9) . . ?
O1 Zn1 N2 90.95(8) . . ?
O1 Zn1 N4 96.68(8) . . ?
O1 Zn1 N3 96.10(8) . . ?
O1 Zn1 N1 78.84(8) . . ?
N3 Zn1 N4 75.87(9) . . ?
N1 Zn1 N2 98.23(9) . . ?
N1 Zn1 N4 167.28(9) . . ?
N1 Zn1 N3 92.66(9) . . ?
C10 O2 Zn1 112.78(17) . . ?
C15 N2 Zn1 111.52(17) . . ?
C16 N2 Zn1 128.7(2) . . ?
C16 N2 C15 119.2(2) . . ?
C1 O1 Zn1 113.23(17) . . ?
C28 N4 Zn1 127.0(2) . . ?
C28 N4 C24 117.4(2) . . ?
C24 N4 Zn1 115.50(18) . . ?
C21 O3 C29 117.6(2) . . ?
C23 N3 Zn1 117.24(18) . . ?
C23 N3 C19 117.6(2) . . ?
C19 N3 Zn1 125.18(19) . . ?
C26 O4 C30 118.3(3) . . ?
C6 N1 Zn1 111.88(18) . . ?
C7 N1 Zn1 128.6(2) . . ?
C7 N1 C6 119.5(2) . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C18 125.6(3) . . ?
C18 C14 C15 117.2(3) . . ?
C1 C2 Br1 118.6(2) . . ?
C1 C2 C3 123.2(3) . . ?
C3 C2 Br1 118.2(2) . . ?
C14 C13 Br4 119.8(2) . . ?
C12 C13 Br4 118.6(2) . . ?
C12 C13 C14 121.6(3) . . ?
C3 C4 Br2 118.3(2) . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 Br2 120.6(2) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 C6 120.5(2) . . ?
C2 C1 C6 114.5(2) . . ?
N1 C6 C1 115.4(2) . . ?
N1 C6 C5 121.2(3) . . ?
C5 C6 C1 123.4(3) . . ?
C12 C11 Br3 117.8(2) . . ?
C10 C11 Br3 118.5(2) . . ?
C10 C11 C12 123.6(3) . . ?
N3 C23 C22 123.0(2) . . ?
N3 C23 C24 115.4(2) . . ?
C22 C23 C24 121.6(2) . . ?
N4 C28 H28 117.9 . . ?
N4 C28 C27 124.2(3) . . ?
C27 C28 H28 117.9 . . ?
O2 C10 C11 124.9(3) . . ?
O2 C10 C15 120.9(2) . . ?
C11 C10 C15 114.2(2) . . ?
N2 C15 C14 121.6(2) . . ?
N2 C15 C10 114.8(2) . . ?
C14 C15 C10 123.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
O4 C26 C25 115.4(3) . . ?
O4 C26 C27 125.7(3) . . ?
C27 C26 C25 118.9(3) . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C17 122.9(3) . . ?
C17 C16 H16 118.5 . . ?
N1 C7 H7 118.6 . . ?
N1 C7 C8 122.9(3) . . ?
C8 C7 H7 118.6 . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 123.6(3) . . ?
C20 C19 H19 118.2 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
O3 C21 C22 124.8(3) . . ?
O3 C21 C20 116.3(3) . . ?
C20 C21 C22 118.8(3) . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N4 C24 C23 116.0(2) . . ?
N4 C24 C25 122.3(3) . . ?
C25 C24 C23 121.7(3) . . ?
C4 C5 C6 117.2(3) . . ?
C9 C5 C4 125.5(3) . . ?
C9 C5 C6 117.3(3) . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br3 C11 C10 O2 5.6(4) . . . . ?
Br3 C11 C10 C15 -173.93(19) . . . . ?
Br1 C2 C1 O1 0.7(4) . . . . ?
Br1 C2 C1 C6 -179.61(19) . . . . ?
Br1 C2 C3 C4 178.8(2) . . . . ?
Br2 C4 C3 C2 179.8(2) . . . . ?
Br2 C4 C5 C6 -178.6(2) . . . . ?
Br2 C4 C5 C9 1.2(4) . . . . ?
Br4 C13 C12 C11 -176.9(2) . . . . ?
Zn1 O2 C10 C11 -169.5(2) . . . . ?
Zn1 O2 C10 C15 10.0(3) . . . . ?
Zn1 N2 C15 C14 170.9(2) . . . . ?
Zn1 N2 C15 C10 -6.7(3) . . . . ?
Zn1 N2 C16 C17 -168.6(2) . . . . ?
Zn1 O1 C1 C2 176.2(2) . . . . ?
Zn1 O1 C1 C6 -3.5(3) . . . . ?
Zn1 N4 C28 C27 178.8(2) . . . . ?
Zn1 N4 C24 C23 2.7(3) . . . . ?
Zn1 N4 C24 C25 -178.9(2) . . . . ?
Zn1 N3 C23 C22 -179.9(2) . . . . ?
Zn1 N3 C23 C24 -0.9(3) . . . . ?
Zn1 N3 C19 C20 179.9(2) . . . . ?
Zn1 N1 C6 C1 0.8(3) . . . . ?
Zn1 N1 C6 C5 -178.5(2) . . . . ?
Zn1 N1 C7 C8 -179.1(2) . . . . ?
O2 C10 C15 N2 -2.0(4) . . . . ?
O2 C10 C15 C14 -179.6(2) . . . . ?
N2 C16 C17 C18 -1.1(4) . . . . ?
O1 C1 C6 N1 1.9(4) . . . . ?
O1 C1 C6 C5 -178.8(2) . . . . ?
N4 C28 C27 C26 -0.4(5) . . . . ?
O3 C21 C22 C23 178.4(3) . . . . ?
O3 C21 C20 C19 -178.5(3) . . . . ?
N3 C23 C22 C21 0.1(4) . . . . ?
N3 C23 C24 N4 -1.3(4) . . . . ?
N3 C23 C24 C25 -179.6(3) . . . . ?
N3 C19 C20 C21 -0.1(4) . . . . ?
O4 C26 C25 C24 -178.6(3) . . . . ?
O4 C26 C27 C28 178.6(3) . . . . ?
N1 C6 C5 C4 177.4(2) . . . . ?
N1 C6 C5 C9 -2.4(4) . . . . ?
N1 C7 C8 C9 -1.9(4) . . . . ?
C14 C13 C12 C11 0.8(4) . . . . ?
C14 C18 C17 C16 -0.3(4) . . . . ?
C2 C1 C6 N1 -177.8(2) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C13 C14 C15 N2 -178.4(2) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C13 C14 C18 C17 178.8(3) . . . . ?
C13 C12 C11 Br3 173.5(2) . . . . ?
C13 C12 C11 C10 -1.9(4) . . . . ?
C4 C5 C9 C8 -179.3(3) . . . . ?
C12 C11 C10 O2 -179.0(3) . . . . ?
C12 C11 C10 C15 1.5(4) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C5 C4 -1.9(4) . . . . ?
C1 C6 C5 C9 178.3(2) . . . . ?
C6 N1 C7 C8 0.0(4) . . . . ?
C6 C5 C9 C8 0.6(4) . . . . ?
C11 C10 C15 N2 177.5(2) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C23 N3 C19 C20 0.1(4) . . . . ?
C28 N4 C24 C23 -179.2(2) . . . . ?
C28 N4 C24 C25 -0.8(4) . . . . ?
C15 N2 C16 C17 1.8(4) . . . . ?
C15 C14 C13 Br4 178.2(2) . . . . ?
C15 C14 C13 C12 0.6(4) . . . . ?
C15 C14 C18 C17 0.9(4) . . . . ?
C3 C2 C1 O1 -179.9(3) . . . . ?
C3 C2 C1 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C3 C4 C5 C9 -179.2(3) . . . . ?
C26 C25 C24 N4 0.2(4) . . . . ?
C26 C25 C24 C23 178.4(3) . . . . ?
C16 N2 C15 C14 -1.1(4) . . . . ?
C16 N2 C15 C10 -178.7(2) . . . . ?
C7 N1 C6 C1 -178.5(2) . . . . ?
C7 N1 C6 C5 2.2(4) . . . . ?
C19 N3 C23 C22 -0.1(4) . . . . ?
C19 N3 C23 C24 178.9(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C27 C26 C25 C24 0.4(4) . . . . ?
C18 C14 C13 Br4 0.3(4) . . . . ?
C18 C14 C13 C12 -177.4(3) . . . . ?
C18 C14 C15 N2 -0.2(4) . . . . ?
C18 C14 C15 C10 177.2(3) . . . . ?
C22 C23 C24 N4 177.7(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C21 C20 C19 0.2(4) . . . . ?
C24 N4 C28 C27 1.0(4) . . . . ?
C24 C23 C22 C21 -178.8(3) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C5 C9 C8 C7 1.5(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C29 O3 C21 C22 6.8(5) . . . . ?
C29 O3 C21 C20 -174.6(3) . . . . ?
C30 O4 C26 C25 179.4(3) . . . . ?
C30 O4 C26 C27 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2233910'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H14 Br4 Cl2 N4 O2 Zn, C H4 O'
_chemical_formula_sum            'C31 H18 Br4 Cl2 N4 O3 Zn'
_chemical_formula_weight         950.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 '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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.449(2)
_cell_length_b                   17.284(2)
_cell_length_c                   23.770(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.610(4)
_cell_angle_gamma                90.00
_cell_volume                     6334.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      57.045
_cell_measurement_theta_min      3.647
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.4955.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26887
_diffrn_reflns_theta_full        56.97
_diffrn_reflns_theta_max         56.97
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.199
_diffrn_source_voltage           69.85
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6088
_reflns_number_total             6445
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.00095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1336P)²+55.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.1973
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-C21 \\sim C21-Cl1'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) = Uanis(Cl1')
4. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Cl1')=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C12(H12), C16(H16), C9(H9), C18(H18), C17(H17), C30(H30),
 C26(H26), C8(H8), C29(H29), C3(H3), C19(H19), C20(H20)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 1.20762(4) 0.52677(4) 0.40711(3) 0.0379(2) Uani 1 1 d . . .
Br4 Br 1.13763(5) 0.83401(4) 0.34114(3) 0.0446(2) Uani 1 1 d . . .
Br1 Br 0.54231(4) 0.52759(4) 0.35628(4) 0.0531(3) Uani 1 1 d . . .
Br2 Br 0.61223(5) 0.68640(5) 0.56170(3) 0.0559(3) Uani 1 1 d . . .
Zn1 Zn 0.87740(5) 0.49927(4) 0.36667(3) 0.0290(2) Uani 1 1 d . . .
Cl2 Cl 0.88850(11) 0.23775(10) 0.16040(7) 0.0460(4) Uani 1 1 d . . .
O2 O 1.0111(2) 0.5072(2) 0.37630(17) 0.0309(8) Uani 1 1 d . . .
O1 O 0.7431(2) 0.5114(2) 0.36256(17) 0.0341(8) Uani 1 1 d . . .
N2 N 0.9002(3) 0.6095(3) 0.3261(2) 0.0308(9) Uani 1 1 d . . .
O3 O 0.6998(3) 0.5309(3) 0.2480(2) 0.0505(11) Uani 1 1 d . . .
H3A H 0.7041 0.5216 0.2827 0.076 Uiso 1 1 calc R . .
N3 N 0.8750(3) 0.3865(3) 0.4064(2) 0.0298(9) Uani 1 1 d . . .
C13 C 1.0971(4) 0.7309(3) 0.3476(2) 0.0320(11) Uani 1 1 d . . .
C14 C 1.0090(4) 0.7115(3) 0.3317(2) 0.0295(11) Uani 1 1 d . . .
N4 N 0.8801(3) 0.4203(3) 0.29619(19) 0.0292(9) Uani 1 1 d . . .
C10 C 1.0401(3) 0.5753(3) 0.3656(2) 0.0274(10) Uani 1 1 d . . .
N1 N 0.8581(3) 0.5632(3) 0.4439(2) 0.0323(10) Uani 1 1 d . . .
C15 C 0.9823(3) 0.6336(3) 0.3404(2) 0.0275(10) Uani 1 1 d . . .
C1 C 0.7135(4) 0.5492(3) 0.4044(3) 0.0340(12) Uani 1 1 d . . .
C5 C 0.7446(4) 0.6240(3) 0.4952(3) 0.0360(12) Uani 1 1 d . . .
C4 C 0.6547(4) 0.6346(4) 0.4983(3) 0.0424(14) Uani 1 1 d . . .
C7 C 0.9165(4) 0.5906(3) 0.4808(3) 0.0361(12) Uani 1 1 d . . .
H7 H 0.9758 0.5787 0.4765 0.043 Uiso 1 1 calc R . .
C23 C 0.8780(3) 0.3260(3) 0.3700(2) 0.0296(11) Uani 1 1 d . . .
C27 C 0.8789(3) 0.1889(3) 0.3448(3) 0.0394(14) Uani 1 1 d . . .
H27 H 0.8780 0.1363 0.3564 0.047 Uiso 1 1 calc R . .
C28 C 0.8866(3) 0.3070(3) 0.2136(3) 0.0347(12) Uani 1 1 d . . .
C2 C 0.6263(4) 0.5642(4) 0.4114(3) 0.0396(13) Uani 1 1 d . . .
C12 C 1.1541(4) 0.6756(3) 0.3680(2) 0.0333(11) Uani 1 1 d . . .
H12 H 1.2132 0.6888 0.3765 0.040 Uiso 1 1 calc R . .
C6 C 0.7728(3) 0.5799(3) 0.4486(2) 0.0296(10) Uani 1 1 d . . .
C16 C 0.8423(4) 0.6596(3) 0.3035(3) 0.0362(12) Uani 1 1 d . . .
H16 H 0.7852 0.6423 0.2931 0.043 Uiso 1 1 calc R . .
C24 C 0.8803(3) 0.3444(3) 0.3112(2) 0.0293(10) Uani 1 1 d . . .
C11 C 1.1261(3) 0.5995(3) 0.3766(2) 0.0295(10) Uani 1 1 d . . .
C25 C 0.8826(3) 0.2839(3) 0.2707(2) 0.0301(11) Uani 1 1 d . . .
C9 C 0.8102(4) 0.6543(3) 0.5335(3) 0.0381(13) Uani 1 1 d . . .
H9 H 0.7949 0.6864 0.5637 0.046 Uiso 1 1 calc R . .
C18 C 0.9461(4) 0.7631(3) 0.3090(2) 0.0348(12) Uani 1 1 d . . .
H18 H 0.9606 0.8159 0.3034 0.042 Uiso 1 1 calc R . .
C17 C 0.8639(4) 0.7376(4) 0.2948(3) 0.0388(13) Uani 1 1 d . . .
H17 H 0.8214 0.7725 0.2790 0.047 Uiso 1 1 calc R . .
C30 C 0.8845(4) 0.4384(3) 0.2427(2) 0.0345(11) Uani 1 1 d . . .
H30 H 0.8846 0.4917 0.2329 0.041 Uiso 1 1 calc R . .
C26 C 0.8811(4) 0.2052(3) 0.2891(3) 0.0374(12) Uani 1 1 d . . .
H26 H 0.8817 0.1644 0.2624 0.045 Uiso 1 1 calc R . .
C22 C 0.8780(3) 0.2483(3) 0.3868(3) 0.0319(11) Uani 1 1 d . A .
C8 C 0.8952(4) 0.6375(4) 0.5270(3) 0.0413(13) Uani 1 1 d . . .
H8 H 0.9394 0.6567 0.5529 0.050 Uiso 1 1 calc R . .
C29 C 0.8892(4) 0.3833(4) 0.1988(3) 0.0361(12) Uani 1 1 d . . .
H29 H 0.8939 0.3988 0.1608 0.043 Uiso 1 1 calc R . .
C3 C 0.5970(4) 0.6055(4) 0.4575(3) 0.0442(14) Uani 1 1 d . . .
H3 H 0.5366 0.6133 0.4604 0.053 Uiso 1 1 calc R . .
C19 C 0.8703(4) 0.3702(4) 0.4605(3) 0.0364(12) Uani 1 1 d . . .
H19 H 0.8664 0.4119 0.4862 0.044 Uiso 1 1 calc R . .
C21 C 0.8738(3) 0.2345(4) 0.4463(3) 0.0386(13) Uani 1 1 d D . .
C20 C 0.8706(4) 0.2944(4) 0.4821(3) 0.0409(13) Uani 1 1 d . A .
H20 H 0.8686 0.2857 0.5214 0.049 Uiso 1 1 calc R . .
C31 C 0.6560(5) 0.4705(4) 0.2200(3) 0.0503(17) Uani 1 1 d . . .
H31A H 0.6485 0.4825 0.1797 0.075 Uiso 1 1 calc R . .
H31B H 0.5991 0.4638 0.2353 0.075 Uiso 1 1 calc R . .
H31C H 0.6896 0.4227 0.2253 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.8687(4) 0.1472(4) 0.4706(8) 0.130(3) Uani 0.76(3) 1 d PD A 2
Cl1' Cl 0.8744(16) 0.1577(12) 0.4940(14) 0.130(3) Uani 0.24(3) 1 d PDU A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 C11 1.891(5) . ?
Br4 C13 1.898(5) . ?
Br1 C2 1.894(6) . ?
Br2 C4 1.904(6) . ?
Zn1 O2 2.068(4) . ?
Zn1 O1 2.081(4) . ?
Zn1 N2 2.174(5) . ?
Zn1 N3 2.167(5) . ?
Zn1 N4 2.163(5) . ?
Zn1 N1 2.179(5) . ?
Cl2 C28 1.744(6) . ?
O2 C10 1.292(7) . ?
O1 C1 1.297(7) . ?
N2 C15 1.358(7) . ?
N2 C16 1.334(7) . ?
O3 H3A 0.8400 . ?
O3 C31 1.390(8) . ?
N3 C23 1.362(7) . ?
N3 C19 1.323(8) . ?
C13 C14 1.430(8) . ?
C13 C12 1.367(8) . ?
C14 C15 1.427(7) . ?
C14 C18 1.403(8) . ?
N4 C24 1.360(7) . ?
N4 C30 1.315(7) . ?
C10 C15 1.451(7) . ?
C10 C11 1.401(7) . ?
N1 C7 1.308(7) . ?
N1 C6 1.360(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.452(8) . ?
C5 C4 1.406(8) . ?
C5 C6 1.436(8) . ?
C5 C9 1.418(9) . ?
C4 C3 1.371(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(9) . ?
C23 C24 1.436(8) . ?
C23 C22 1.400(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.356(10) . ?
C27 C22 1.434(9) . ?
C28 C25 1.420(9) . ?
C28 C29 1.366(9) . ?
C2 C3 1.406(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.404(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(9) . ?
C24 C25 1.422(7) . ?
C25 C26 1.429(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(9) . ?
C17 H17 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.418(8) . ?
C26 H26 0.9500 . ?
C22 C21 1.438(9) . ?
C8 H8 0.9500 . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.407(9) . ?
C21 C20 1.342(10) . ?
C21 Cl1 1.621(8) . ?
C21 Cl1' 1.746(18) . ?
C20 H20 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 169.75(16) . . ?
O2 Zn1 N2 78.62(16) . . ?
O2 Zn1 N3 93.17(15) . . ?
O2 Zn1 N4 93.42(16) . . ?
O2 Zn1 N1 93.57(17) . . ?
O1 Zn1 N2 94.57(17) . . ?
O1 Zn1 N3 93.85(16) . . ?
O1 Zn1 N4 95.44(16) . . ?
O1 Zn1 N1 78.42(16) . . ?
N2 Zn1 N1 87.95(18) . . ?
N3 Zn1 N2 171.53(17) . . ?
N3 Zn1 N1 94.70(18) . . ?
N4 Zn1 N2 101.38(17) . . ?
N4 Zn1 N3 76.82(17) . . ?
N4 Zn1 N1 169.29(17) . . ?
C10 O2 Zn1 113.3(3) . . ?
C1 O1 Zn1 114.5(3) . . ?
C15 N2 Zn1 109.5(3) . . ?
C16 N2 Zn1 128.7(4) . . ?
C16 N2 C15 119.5(5) . . ?
C31 O3 H3A 109.5 . . ?
C23 N3 Zn1 114.3(4) . . ?
C19 N3 Zn1 128.3(4) . . ?
C19 N3 C23 117.4(5) . . ?
C14 C13 Br4 120.8(4) . . ?
C12 C13 Br4 118.5(4) . . ?
C12 C13 C14 120.7(5) . . ?
C15 C14 C13 117.5(5) . . ?
C18 C14 C13 125.3(5) . . ?
C18 C14 C15 117.1(5) . . ?
C24 N4 Zn1 113.9(4) . . ?
C30 N4 Zn1 127.1(4) . . ?
C30 N4 C24 118.9(5) . . ?
O2 C10 C15 120.1(4) . . ?
O2 C10 C11 124.9(5) . . ?
C11 C10 C15 115.0(5) . . ?
C7 N1 Zn1 128.6(4) . . ?
C7 N1 C6 119.9(5) . . ?
C6 N1 Zn1 111.2(4) . . ?
N2 C15 C14 121.9(5) . . ?
N2 C15 C10 115.5(5) . . ?
C14 C15 C10 122.6(5) . . ?
O1 C1 C2 125.3(5) . . ?
O1 C1 C6 120.1(5) . . ?
C2 C1 C6 114.6(5) . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 C9 125.9(6) . . ?
C9 C5 C6 116.8(5) . . ?
C5 C4 Br2 119.5(5) . . ?
C3 C4 Br2 119.4(4) . . ?
C3 C4 C5 121.0(6) . . ?
N1 C7 H7 118.6 . . ?
N1 C7 C8 122.8(5) . . ?
C8 C7 H7 118.6 . . ?
N3 C23 C24 116.9(5) . . ?
N3 C23 C22 123.6(5) . . ?
C22 C23 C24 119.5(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C22 122.2(5) . . ?
C22 C27 H27 118.9 . . ?
C25 C28 Cl2 120.3(4) . . ?
C29 C28 Cl2 118.3(5) . . ?
C29 C28 C25 121.5(5) . . ?
C1 C2 Br1 118.7(5) . . ?
C1 C2 C3 123.3(6) . . ?
C3 C2 Br1 118.0(4) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
N1 C6 C1 115.7(5) . . ?
N1 C6 C5 121.3(5) . . ?
C5 C6 C1 123.0(5) . . ?
N2 C16 H16 119.2 . . ?
N2 C16 C17 121.5(5) . . ?
C17 C16 H16 119.2 . . ?
N4 C24 C23 118.0(5) . . ?
N4 C24 C25 122.1(5) . . ?
C25 C24 C23 119.8(5) . . ?
C10 C11 Br3 118.3(4) . . ?
C10 C11 C12 123.3(5) . . ?
C12 C11 Br3 118.3(4) . . ?
C28 C25 C24 116.3(5) . . ?
C28 C25 C26 124.2(5) . . ?
C24 C25 C26 119.4(5) . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
N4 C30 H30 118.0 . . ?
N4 C30 C29 124.1(5) . . ?
C29 C30 H30 118.0 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C23 C22 C27 119.1(5) . . ?
C23 C22 C21 116.2(5) . . ?
C27 C22 C21 124.6(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8 120.6 . . ?
C28 C29 C30 117.0(5) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 123.7(6) . . ?
C20 C19 H19 118.2 . . ?
C22 C21 Cl1 120.8(8) . . ?
C22 C21 Cl1' 140.0(13) . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 Cl1 119.2(8) . . ?
C20 C21 Cl1' 100.0(13) . . ?
Cl1 C21 Cl1' 19.6(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br4 C13 C14 C15 -176.9(4) . . . . ?
Br4 C13 C14 C18 1.9(7) . . . . ?
Br4 C13 C12 C11 176.4(4) . . . . ?
Br1 C2 C3 C4 -178.9(5) . . . . ?
Br2 C4 C3 C2 -177.4(5) . . . . ?
Zn1 O2 C10 C15 -9.7(6) . . . . ?
Zn1 O2 C10 C11 170.3(4) . . . . ?
Zn1 O1 C1 C2 -179.3(5) . . . . ?
Zn1 O1 C1 C6 0.9(7) . . . . ?
Zn1 N2 C15 C14 -164.5(4) . . . . ?
Zn1 N2 C15 C10 14.8(5) . . . . ?
Zn1 N2 C16 C17 159.8(4) . . . . ?
Zn1 N3 C23 C24 -1.4(5) . . . . ?
Zn1 N3 C23 C22 179.4(4) . . . . ?
Zn1 N3 C19 C20 -178.9(4) . . . . ?
Zn1 N4 C24 C23 0.6(6) . . . . ?
Zn1 N4 C24 C25 -179.6(4) . . . . ?
Zn1 N4 C30 C29 177.6(4) . . . . ?
Zn1 N1 C7 C8 174.2(4) . . . . ?
Zn1 N1 C6 C1 3.1(6) . . . . ?
Zn1 N1 C6 C5 -178.0(4) . . . . ?
Cl2 C28 C25 C24 -179.4(4) . . . . ?
Cl2 C28 C25 C26 1.0(7) . . . . ?
Cl2 C28 C29 C30 177.9(4) . . . . ?
O2 Zn1 O1 C1 -38.4(11) . . . . ?
O2 Zn1 N2 C15 -15.1(3) . . . . ?
O2 Zn1 N2 C16 -177.2(5) . . . . ?
O2 Zn1 N3 C23 -91.5(3) . . . . ?
O2 Zn1 N3 C19 89.1(5) . . . . ?
O2 Zn1 N4 C24 91.5(4) . . . . ?
O2 Zn1 N4 C30 -85.9(5) . . . . ?
O2 Zn1 N1 C7 -2.6(5) . . . . ?
O2 Zn1 N1 C6 171.4(4) . . . . ?
O2 C10 C15 N2 -4.2(7) . . . . ?
O2 C10 C15 C14 175.1(5) . . . . ?
O2 C10 C11 Br3 2.1(7) . . . . ?
O2 C10 C11 C12 -175.5(5) . . . . ?
O1 Zn1 O2 C10 -35.6(11) . . . . ?
O1 Zn1 N2 C15 157.2(3) . . . . ?
O1 Zn1 N2 C16 -5.0(5) . . . . ?
O1 Zn1 N3 C23 95.9(3) . . . . ?
O1 Zn1 N3 C19 -83.4(5) . . . . ?
O1 Zn1 N4 C24 -93.7(4) . . . . ?
O1 Zn1 N4 C30 89.0(5) . . . . ?
O1 Zn1 N1 C7 -176.1(5) . . . . ?
O1 Zn1 N1 C6 -2.1(4) . . . . ?
O1 C1 C2 Br1 -0.2(8) . . . . ?
O1 C1 C2 C3 -180.0(6) . . . . ?
O1 C1 C6 N1 -2.8(8) . . . . ?
O1 C1 C6 C5 178.3(5) . . . . ?
N2 Zn1 O2 C10 13.3(4) . . . . ?
N2 Zn1 O1 C1 -86.3(4) . . . . ?
N2 Zn1 N3 C23 -77.5(13) . . . . ?
N2 Zn1 N3 C19 103.2(12) . . . . ?
N2 Zn1 N4 C24 170.6(3) . . . . ?
N2 Zn1 N4 C30 -6.8(5) . . . . ?
N2 Zn1 N1 C7 -81.1(5) . . . . ?
N2 Zn1 N1 C6 93.0(4) . . . . ?
N2 C16 C17 C18 0.7(9) . . . . ?
N3 Zn1 O2 C10 -168.8(4) . . . . ?
N3 Zn1 O1 C1 94.7(4) . . . . ?
N3 Zn1 N2 C15 -29.4(14) . . . . ?
N3 Zn1 N2 C16 168.4(10) . . . . ?
N3 Zn1 N4 C24 -1.0(3) . . . . ?
N3 Zn1 N4 C30 -178.3(5) . . . . ?
N3 Zn1 N1 C7 90.9(5) . . . . ?
N3 Zn1 N1 C6 -95.1(4) . . . . ?
N3 C23 C24 N4 0.5(7) . . . . ?
N3 C23 C24 C25 -179.3(4) . . . . ?
N3 C23 C22 C27 178.3(5) . . . . ?
N3 C23 C22 C21 0.5(7) . . . . ?
N3 C19 C20 C21 -1.7(9) . . . . ?
C13 C14 C15 N2 -179.4(5) . . . . ?
C13 C14 C15 C10 1.4(7) . . . . ?
C13 C14 C18 C17 179.4(5) . . . . ?
C13 C12 C11 Br3 -178.1(4) . . . . ?
C13 C12 C11 C10 -0.5(9) . . . . ?
C14 C13 C12 C11 -3.5(8) . . . . ?
C14 C18 C17 C16 0.6(9) . . . . ?
N4 Zn1 O2 C10 114.2(4) . . . . ?
N4 Zn1 O1 C1 171.8(4) . . . . ?
N4 Zn1 N2 C15 -106.3(3) . . . . ?
N4 Zn1 N2 C16 91.5(5) . . . . ?
N4 Zn1 N3 C23 1.3(3) . . . . ?
N4 Zn1 N3 C19 -178.1(5) . . . . ?
N4 Zn1 N1 C7 128.1(9) . . . . ?
N4 Zn1 N1 C6 -57.9(11) . . . . ?
N4 C24 C25 C28 1.5(7) . . . . ?
N4 C24 C25 C26 -178.8(5) . . . . ?
N4 C30 C29 C28 1.7(8) . . . . ?
N1 Zn1 O2 C10 -73.9(4) . . . . ?
N1 Zn1 O1 C1 0.7(4) . . . . ?
N1 Zn1 N2 C15 79.0(4) . . . . ?
N1 Zn1 N2 C16 -83.2(5) . . . . ?
N1 Zn1 N3 C23 174.6(3) . . . . ?
N1 Zn1 N3 C19 -4.7(5) . . . . ?
N1 Zn1 N4 C24 -39.2(11) . . . . ?
N1 Zn1 N4 C30 143.4(9) . . . . ?
N1 C7 C8 C9 0.5(10) . . . . ?
C15 N2 C16 C17 -0.8(8) . . . . ?
C15 C14 C18 C17 -1.8(8) . . . . ?
C15 C10 C11 Br3 -177.9(4) . . . . ?
C15 C10 C11 C12 4.6(8) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C5 C4 C3 C2 0.1(10) . . . . ?
C5 C9 C8 C7 1.3(9) . . . . ?
C4 C5 C6 N1 -176.4(5) . . . . ?
C4 C5 C6 C1 2.5(8) . . . . ?
C4 C5 C9 C8 177.6(6) . . . . ?
C7 N1 C6 C1 177.8(5) . . . . ?
C7 N1 C6 C5 -3.3(8) . . . . ?
C23 N3 C19 C20 1.8(8) . . . . ?
C23 C24 C25 C28 -178.7(4) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C23 C22 C21 C20 -0.3(7) . . . . ?
C23 C22 C21 Cl1 177.1(5) . . . . ?
C23 C22 C21 Cl1' -177.7(14) . . . . ?
C27 C22 C21 C20 -178.0(5) . . . . ?
C27 C22 C21 Cl1 -0.6(8) . . . . ?
C27 C22 C21 Cl1' 4.6(16) . . . . ?
C28 C25 C26 C27 178.7(5) . . . . ?
C2 C1 C6 N1 177.3(5) . . . . ?
C2 C1 C6 C5 -1.6(8) . . . . ?
C12 C13 C14 C15 3.0(8) . . . . ?
C12 C13 C14 C18 -178.2(5) . . . . ?
C6 N1 C7 C8 0.6(9) . . . . ?
C6 C1 C2 Br1 179.6(4) . . . . ?
C6 C1 C2 C3 -0.1(9) . . . . ?
C6 C5 C4 Br2 175.8(4) . . . . ?
C6 C5 C4 C3 -1.6(9) . . . . ?
C6 C5 C9 C8 -3.8(9) . . . . ?
C16 N2 C15 C14 -0.4(8) . . . . ?
C16 N2 C15 C10 178.8(5) . . . . ?
C24 N4 C30 C29 0.4(8) . . . . ?
C24 C23 C22 C27 -0.9(7) . . . . ?
C24 C23 C22 C21 -178.7(4) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C11 C10 C15 N2 175.7(5) . . . . ?
C11 C10 C15 C14 -5.0(7) . . . . ?
C25 C28 C29 C30 -2.2(8) . . . . ?
C9 C5 C4 Br2 -5.6(9) . . . . ?
C9 C5 C4 C3 177.0(6) . . . . ?
C9 C5 C6 N1 4.8(8) . . . . ?
C9 C5 C6 C1 -176.3(5) . . . . ?
C18 C14 C15 N2 1.7(7) . . . . ?
C18 C14 C15 C10 -177.5(5) . . . . ?
C30 N4 C24 C23 178.2(5) . . . . ?
C30 N4 C24 C25 -2.0(7) . . . . ?
C26 C27 C22 C23 0.9(8) . . . . ?
C26 C27 C22 C21 178.6(5) . . . . ?
C22 C23 C24 N4 179.8(4) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C22 C27 C26 C25 0.0(9) . . . . ?
C22 C21 C20 C19 0.9(8) . . . . ?
C29 C28 C25 C24 0.7(8) . . . . ?
C29 C28 C25 C26 -178.9(5) . . . . ?
C19 N3 C23 C24 178.0(4) . . . . ?
C19 N3 C23 C22 -1.2(7) . . . . ?
Cl1 C21 C20 C19 -176.6(5) . . . . ?
Cl1' C21 C20 C19 179.2(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2233912'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H20 Br4 N4 O2 Zn'
_chemical_formula_sum            'C30 H20 Br4 N4 O2 Zn'
_chemical_formula_weight         853.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.3799(11)
_cell_length_b                   16.5376(15)
_cell_length_c                   17.8074(16)
_cell_angle_alpha                99.938(3)
_cell_angle_beta                 108.176(3)
_cell_angle_gamma                104.649(3)
_cell_volume                     2963.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      57.075
_cell_measurement_theta_min      2.932
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1666 before and 0.0970 after correction.
The Ratio of minimum to maximum transmission is 0.5511.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39567
_diffrn_reflns_theta_full        57.26
_diffrn_reflns_theta_max         57.26
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10677
_reflns_number_total             12056
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+5.3933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim Zn1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Zn2 \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C38(H38), C8(H8), C9(H9), C48(H48), C19(H19), C28(H28),
 C12(H12), C16(H16), C3(H3), C25(H25), C27(H27), C39(H39), C49(H49), C55(H55),
 C22(H22), C7(H7), C52(H52), C18(H18), C47(H47), C46(H46), C42(H42), C58(H58),
 C57(H57), C20(H20), C17(H17), C50(H50)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C59(H59A,H59B,H59C), C29(H29A,H29B,H29C), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br8 Br 1.55118(3) 0.92920(2) 0.23303(2) 0.02893(9) Uani 1 1 d . . .
Br1 Br 0.67694(4) 0.52663(2) 0.32647(2) 0.03271(10) Uani 1 1 d . . .
Br5 Br 0.62614(4) 0.95676(3) 0.01517(2) 0.03587(10) Uani 1 1 d . . .
Br4 Br 1.43849(4) 0.36768(3) 0.48932(2) 0.03426(10) Uani 1 1 d . . .
Br6 Br 0.50611(4) 0.59444(3) -0.08990(2) 0.04031(11) Uani 1 1 d . . .
Br7 Br 1.28697(4) 0.79135(3) 0.42677(3) 0.04179(12) Uani 1 1 d . . .
Br2 Br 0.56007(4) 0.18167(3) 0.35356(3) 0.04002(11) Uani 1 1 d . . .
Br3 Br 1.23171(5) 0.24287(3) 0.14385(3) 0.04198(11) Uani 1 1 d . . .
Zn1 Zn 0.94006(4) 0.42508(3) 0.16622(3) 0.02076(11) Uani 1 1 d . . .
Zn2 Zn 0.94277(4) 0.92124(3) 0.27895(3) 0.01959(11) Uani 1 1 d . . .
O3 O 0.8037(2) 0.93425(14) 0.17722(13) 0.0218(4) Uani 1 1 d . . .
O4 O 1.0948(2) 0.88342(15) 0.34767(13) 0.0239(5) Uani 1 1 d . . .
O2 O 1.0862(2) 0.37566(16) 0.15754(13) 0.0263(5) Uani 1 1 d . . .
O1 O 0.8174(2) 0.45975(14) 0.21995(13) 0.0222(4) Uani 1 1 d . . .
C37 C 0.8615(3) 0.7161(2) 0.2249(2) 0.0244(7) Uani 1 1 d . . .
H37 H 0.9256 0.7215 0.2764 0.029 Uiso 1 1 calc R . .
C14 C 1.2519(3) 0.4282(2) 0.38271(19) 0.0233(6) Uani 1 1 d . . .
C43 C 1.4045(3) 0.9136(2) 0.2661(2) 0.0242(7) Uani 1 1 d . . .
N5 N 0.8457(3) 0.78790(17) 0.20583(15) 0.0198(5) Uani 1 1 d . . .
C30 C 1.0583(4) 0.7720(2) 0.0473(2) 0.0372(9) Uani 1 1 d . . .
H30A H 1.0234 0.7556 -0.0129 0.056 Uiso 1 1 calc R . .
H30B H 1.1520 0.8046 0.0681 0.056 Uiso 1 1 calc R . .
H30C H 1.0126 0.8083 0.0676 0.056 Uiso 1 1 calc R . .
C34 C 0.6026(3) 0.7002(2) -0.00593(19) 0.0241(7) Uani 1 1 d . . .
N6 N 1.0910(3) 0.95803(18) 0.22468(16) 0.0236(6) Uani 1 1 d . . .
N4 N 0.9933(3) 0.54132(17) 0.13045(15) 0.0205(5) Uani 1 1 d . . .
C36 C 0.7568(3) 0.7810(2) 0.13132(18) 0.0185(6) Uani 1 1 d . . .
N3 N 0.8061(3) 0.39169(17) 0.04044(16) 0.0219(5) Uani 1 1 d . . .
N2 N 1.0867(3) 0.47468(18) 0.29438(16) 0.0245(6) Uani 1 1 d . . .
N8 N 0.9777(3) 1.05295(18) 0.34743(16) 0.0219(5) Uani 1 1 d . . .
C13 C 1.3270(3) 0.3717(2) 0.3858(2) 0.0252(7) Uani 1 1 d . . .
N1 N 0.8463(3) 0.30233(18) 0.18707(16) 0.0241(6) Uani 1 1 d . . .
N7 N 0.8462(3) 0.90410(17) 0.36585(15) 0.0209(5) Uani 1 1 d . . .
C4 C 0.6435(3) 0.2686(2) 0.3122(2) 0.0266(7) Uani 1 1 d . . .
C33 C 0.5884(3) 0.7763(2) -0.02132(19) 0.0251(7) Uani 1 1 d . . .
H33 H 0.5319 0.7755 -0.0738 0.030 Uiso 1 1 calc R . .
C31 C 0.7417(3) 0.8628(2) 0.11830(18) 0.0182(6) Uani 1 1 d . . .
C38 C 0.7874(3) 0.6327(2) 0.1722(2) 0.0244(7) Uani 1 1 d . . .
H38 H 0.7970 0.5827 0.1893 0.029 Uiso 1 1 calc R . .
C8 C 0.7948(4) 0.1527(2) 0.1895(2) 0.0310(8) Uani 1 1 d . . .
H8 H 0.8026 0.0973 0.1725 0.037 Uiso 1 1 calc R . .
C41 C 1.2931(3) 0.8576(2) 0.35016(19) 0.0258(7) Uani 1 1 d . . .
C40 C 1.1903(3) 0.8901(2) 0.32192(17) 0.0205(6) Uani 1 1 d . . .
C9 C 0.7229(4) 0.1647(2) 0.2364(2) 0.0292(7) Uani 1 1 d . . .
H9 H 0.6808 0.1174 0.2528 0.035 Uiso 1 1 calc R . .
C32 C 0.6568(3) 0.8553(2) 0.03989(19) 0.0229(6) Uani 1 1 d . . .
C24 C 0.9202(3) 0.5407(2) 0.05403(18) 0.0205(6) Uani 1 1 d . . .
C48 C 1.2956(4) 0.9888(2) 0.1670(2) 0.0281(7) Uani 1 1 d . . .
H48 H 1.3655 1.0011 0.1479 0.034 Uiso 1 1 calc R . .
C19 C 0.7108(3) 0.3160(2) -0.0013(2) 0.0272(7) Uani 1 1 d . . .
H19 H 0.7028 0.2704 0.0247 0.033 Uiso 1 1 calc R . .
C45 C 1.1958(3) 0.9326(2) 0.25761(18) 0.0210(6) Uani 1 1 d . . .
C54 C 0.9207(3) 1.0604(2) 0.40313(18) 0.0211(6) Uani 1 1 d . . .
C1 C 0.7646(3) 0.4019(2) 0.25058(18) 0.0191(6) Uani 1 1 d . . .
C35 C 0.6856(3) 0.6999(2) 0.07172(19) 0.0203(6) Uani 1 1 d . . .
C59 C 0.6631(4) 0.8929(3) 0.5441(2) 0.0343(8) Uani 1 1 d . . .
H59A H 0.7290 0.9234 0.5993 0.051 Uiso 1 1 calc R . .
H59B H 0.6230 0.8321 0.5416 0.051 Uiso 1 1 calc R . .
H59C H 0.5955 0.9207 0.5318 0.051 Uiso 1 1 calc R . .
C28 C 1.0867(3) 0.6158(2) 0.17944(19) 0.0244(7) Uani 1 1 d . . .
H28 H 1.1381 0.6167 0.2333 0.029 Uiso 1 1 calc R . .
C12 C 1.3178(3) 0.3167(2) 0.3153(2) 0.0266(7) Uani 1 1 d . . .
H12 H 1.3661 0.2774 0.3188 0.032 Uiso 1 1 calc R . .
C6 C 0.7730(3) 0.3149(2) 0.23284(18) 0.0206(6) Uani 1 1 d . . .
C10 C 1.1609(3) 0.3728(2) 0.22771(19) 0.0221(6) Uani 1 1 d . . .
C16 C 1.0857(4) 0.5253(2) 0.3600(2) 0.0284(7) Uani 1 1 d . . .
H16 H 1.0283 0.5586 0.3527 0.034 Uiso 1 1 calc R . .
C3 C 0.6374(3) 0.3509(2) 0.33279(19) 0.0256(7) Uani 1 1 d . . .
H3 H 0.5931 0.3642 0.3680 0.031 Uiso 1 1 calc R . .
C15 C 1.1688(3) 0.4269(2) 0.30364(19) 0.0211(6) Uani 1 1 d . . .
C25 C 0.9411(3) 0.6136(2) 0.02544(19) 0.0235(7) Uani 1 1 d . . .
H25 H 0.8896 0.6107 -0.0291 0.028 Uiso 1 1 calc R . .
C27 C 1.1117(3) 0.6913(2) 0.1553(2) 0.0263(7) Uani 1 1 d . . .
H27 H 1.1789 0.7427 0.1921 0.032 Uiso 1 1 calc R . .
C5 C 0.7105(3) 0.2472(2) 0.26098(19) 0.0227(6) Uani 1 1 d . . .
C56 C 0.9900(4) 1.2166(2) 0.4315(2) 0.0320(8) Uani 1 1 d . . .
C39 C 0.7012(3) 0.6246(2) 0.0961(2) 0.0253(7) Uani 1 1 d . . .
H39 H 0.6514 0.5685 0.0593 0.030 Uiso 1 1 calc R . .
C2 C 0.6969(3) 0.4155(2) 0.30186(19) 0.0225(6) Uani 1 1 d . . .
C49 C 0.7833(3) 0.8283(2) 0.3743(2) 0.0268(7) Uani 1 1 d . . .
H49 H 0.7797 0.7763 0.3397 0.032 Uiso 1 1 calc R . .
C53 C 0.8509(3) 0.9774(2) 0.41560(18) 0.0204(6) Uani 1 1 d . . .
C44 C 1.3024(3) 0.9458(2) 0.22982(19) 0.0226(6) Uani 1 1 d . . .
C55 C 0.9263(3) 1.1413(2) 0.4458(2) 0.0294(7) Uani 1 1 d . . .
H55 H 0.8860 1.1447 0.4851 0.035 Uiso 1 1 calc R . .
C22 C 0.7306(3) 0.4458(2) -0.0756(2) 0.0256(7) Uani 1 1 d . . .
H22 H 0.7390 0.4927 -0.0999 0.031 Uiso 1 1 calc R . .
C23 C 0.8155(3) 0.4569(2) 0.00360(18) 0.0205(6) Uani 1 1 d . . .
C26 C 1.0380(3) 0.6917(2) 0.0766(2) 0.0250(7) Uani 1 1 d . . .
C7 C 0.8572(4) 0.2240(2) 0.1668(2) 0.0283(7) Uani 1 1 d . . .
H7 H 0.9094 0.2159 0.1355 0.034 Uiso 1 1 calc R . .
C52 C 0.7938(3) 0.9753(2) 0.47391(19) 0.0255(7) Uani 1 1 d . . .
H52 H 0.8002 1.0282 0.5084 0.031 Uiso 1 1 calc R . .
C18 C 1.2487(3) 0.4835(2) 0.4514(2) 0.0272(7) Uani 1 1 d . . .
H18 H 1.3036 0.4872 0.5054 0.033 Uiso 1 1 calc R . .
C11 C 1.2379(3) 0.3184(2) 0.2388(2) 0.0256(7) Uani 1 1 d . . .
C21 C 0.6332(3) 0.3662(2) -0.1194(2) 0.0294(7) Uani 1 1 d . . .
C47 C 1.1875(4) 1.0125(2) 0.1340(2) 0.0307(7) Uani 1 1 d . . .
H47 H 1.1812 1.0400 0.0910 0.037 Uiso 1 1 calc R . .
C46 C 1.0862(4) 0.9955(2) 0.1644(2) 0.0268(7) Uani 1 1 d . . .
H46 H 1.0114 1.0117 0.1408 0.032 Uiso 1 1 calc R . .
C42 C 1.3988(3) 0.8701(2) 0.32414(19) 0.0251(7) Uani 1 1 d . . .
H42 H 1.4672 0.8481 0.3471 0.030 Uiso 1 1 calc R . .
C58 C 1.0398(3) 1.1259(2) 0.3341(2) 0.0264(7) Uani 1 1 d . . .
H58 H 1.0803 1.1212 0.2950 0.032 Uiso 1 1 calc R . .
C57 C 1.0483(3) 1.2080(2) 0.3740(2) 0.0301(7) Uani 1 1 d . . .
H57 H 1.0935 1.2579 0.3622 0.036 Uiso 1 1 calc R . .
C29 C 0.5412(4) 0.3516(3) -0.2058(2) 0.0446(10) Uani 1 1 d . . .
H29A H 0.4617 0.3636 -0.2046 0.067 Uiso 1 1 calc R . .
H29B H 0.5181 0.2911 -0.2368 0.067 Uiso 1 1 calc R . .
H29C H 0.5839 0.3904 -0.2322 0.067 Uiso 1 1 calc R . .
C60 C 0.9940(5) 1.3045(3) 0.4750(3) 0.0492(11) Uani 1 1 d . . .
H60A H 0.9303 1.2972 0.5018 0.074 Uiso 1 1 calc R . .
H60B H 0.9725 1.3376 0.4350 0.074 Uiso 1 1 calc R . .
H60C H 1.0820 1.3360 0.5164 0.074 Uiso 1 1 calc R . .
C20 C 0.6233(3) 0.3006(2) -0.0804(2) 0.0292(7) Uani 1 1 d . . .
H20 H 0.5572 0.2456 -0.1077 0.035 Uiso 1 1 calc R . .
C17 C 1.1661(4) 0.5318(2) 0.4399(2) 0.0319(8) Uani 1 1 d . . .
H17 H 1.1633 0.5692 0.4858 0.038 Uiso 1 1 calc R . .
C51 C 0.7275(3) 0.8966(2) 0.48216(19) 0.0257(7) Uani 1 1 d . . .
C50 C 0.7232(3) 0.8212(2) 0.4307(2) 0.0270(7) Uani 1 1 d . . .
H50 H 0.6796 0.7657 0.4342 0.032 Uiso 1 1 calc R . .


_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
Br8 C43 1.910(3) . ?
Br1 C2 1.902(3) . ?
Br5 C32 1.894(3) . ?
Br4 C13 1.908(3) . ?
Br6 C34 1.898(3) . ?
Br7 C41 1.898(3) . ?
Br2 C4 1.903(3) . ?
Br3 C11 1.891(3) . ?
Zn1 O2 2.065(2) . ?
Zn1 O1 2.060(2) . ?
Zn1 N4 2.131(3) . ?
Zn1 N3 2.159(3) . ?
Zn1 N2 2.225(3) . ?
Zn1 N1 2.193(3) . ?
Zn2 O3 2.086(2) . ?
Zn2 O4 2.091(2) . ?
Zn2 N5 2.158(3) . ?
Zn2 N6 2.202(3) . ?
Zn2 N8 2.175(3) . ?
Zn2 N7 2.177(3) . ?
O3 C31 1.298(4) . ?
O4 C40 1.293(4) . ?
O2 C10 1.290(4) . ?
O1 C1 1.291(4) . ?
C37 H37 0.9500 . ?
C37 N5 1.329(4) . ?
C37 C38 1.401(5) . ?
C14 C13 1.414(5) . ?
C14 C15 1.423(4) . ?
C14 C18 1.412(5) . ?
C43 C44 1.420(5) . ?
C43 C42 1.365(5) . ?
N5 C36 1.360(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C26 1.500(5) . ?
C34 C33 1.370(5) . ?
C34 C35 1.412(4) . ?
N6 C45 1.359(4) . ?
N6 C46 1.322(4) . ?
N4 C24 1.352(4) . ?
N4 C28 1.340(4) . ?
C36 C31 1.453(4) . ?
C36 C35 1.415(4) . ?
N3 C19 1.336(4) . ?
N3 C23 1.354(4) . ?
N2 C16 1.319(4) . ?
N2 C15 1.360(4) . ?
N8 C54 1.348(4) . ?
N8 C58 1.336(4) . ?
C13 C12 1.375(5) . ?
N1 C6 1.362(4) . ?
N1 C7 1.330(4) . ?
N7 C49 1.335(4) . ?
N7 C53 1.350(4) . ?
C4 C3 1.371(5) . ?
C4 C5 1.413(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(5) . ?
C31 C32 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(5) . ?
C8 C7 1.407(5) . ?
C41 C40 1.398(5) . ?
C41 C42 1.399(5) . ?
C40 C45 1.452(4) . ?
C9 H9 0.9500 . ?
C9 C5 1.415(5) . ?
C24 C25 1.382(5) . ?
C24 C23 1.489(4) . ?
C48 H48 0.9500 . ?
C48 C44 1.417(5) . ?
C48 C47 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C45 C44 1.429(4) . ?
C54 C53 1.493(5) . ?
C54 C55 1.397(5) . ?
C1 C6 1.453(4) . ?
C1 C2 1.391(4) . ?
C35 C39 1.423(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C51 1.504(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(5) . ?
C6 C5 1.422(4) . ?
C10 C15 1.450(4) . ?
C10 C11 1.402(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.404(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(5) . ?
C56 C55 1.381(5) . ?
C56 C57 1.390(5) . ?
C56 C60 1.507(5) . ?
C39 H39 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C53 C52 1.387(4) . ?
C55 H55 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C22 C21 1.392(5) . ?
C7 H7 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.371(5) . ?
C21 C29 1.503(5) . ?
C21 C20 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.408(5) . ?
C46 H46 0.9500 . ?
C42 H42 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C51 C50 1.394(5) . ?
C50 H50 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 N4 100.83(10) . . ?
O2 Zn1 N3 103.81(9) . . ?
O2 Zn1 N2 77.54(10) . . ?
O2 Zn1 N1 87.29(10) . . ?
O1 Zn1 O2 155.90(9) . . ?
O1 Zn1 N4 96.21(9) . . ?
O1 Zn1 N3 96.61(9) . . ?
O1 Zn1 N2 83.64(9) . . ?
O1 Zn1 N1 78.53(9) . . ?
N4 Zn1 N3 76.56(10) . . ?
N4 Zn1 N2 96.89(10) . . ?
N4 Zn1 N1 168.75(10) . . ?
N3 Zn1 N2 173.44(10) . . ?
N3 Zn1 N1 94.04(10) . . ?
N1 Zn1 N2 92.43(10) . . ?
O3 Zn2 O4 159.80(8) . . ?
O3 Zn2 N5 78.45(9) . . ?
O3 Zn2 N6 89.19(10) . . ?
O3 Zn2 N8 90.72(9) . . ?
O3 Zn2 N7 105.07(9) . . ?
O4 Zn2 N5 88.54(9) . . ?
O4 Zn2 N6 77.46(10) . . ?
O4 Zn2 N8 105.44(10) . . ?
O4 Zn2 N7 90.87(9) . . ?
N5 Zn2 N6 98.64(10) . . ?
N5 Zn2 N8 161.99(10) . . ?
N5 Zn2 N7 93.13(10) . . ?
N8 Zn2 N6 95.51(10) . . ?
N8 Zn2 N7 75.68(10) . . ?
N7 Zn2 N6 163.12(10) . . ?
C31 O3 Zn2 113.53(18) . . ?
C40 O4 Zn2 114.81(19) . . ?
C10 O2 Zn1 112.58(19) . . ?
C1 O1 Zn1 113.98(19) . . ?
N5 C37 H37 118.6 . . ?
N5 C37 C38 122.7(3) . . ?
C38 C37 H37 118.6 . . ?
C13 C14 C15 117.2(3) . . ?
C18 C14 C13 125.6(3) . . ?
C18 C14 C15 117.2(3) . . ?
C44 C43 Br8 120.2(2) . . ?
C42 C43 Br8 119.0(2) . . ?
C42 C43 C44 120.8(3) . . ?
C37 N5 Zn2 128.9(2) . . ?
C37 N5 C36 119.1(3) . . ?
C36 N5 Zn2 112.0(2) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
C33 C34 Br6 119.1(2) . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 Br6 120.2(2) . . ?
C45 N6 Zn2 111.7(2) . . ?
C46 N6 Zn2 128.9(2) . . ?
C46 N6 C45 119.3(3) . . ?
C24 N4 Zn1 116.6(2) . . ?
C28 N4 Zn1 125.1(2) . . ?
C28 N4 C24 118.1(3) . . ?
N5 C36 C31 114.8(3) . . ?
N5 C36 C35 121.9(3) . . ?
C35 C36 C31 123.3(3) . . ?
C19 N3 Zn1 126.3(2) . . ?
C19 N3 C23 118.0(3) . . ?
C23 N3 Zn1 115.5(2) . . ?
C16 N2 Zn1 130.1(2) . . ?
C16 N2 C15 119.5(3) . . ?
C15 N2 Zn1 108.6(2) . . ?
C54 N8 Zn2 116.1(2) . . ?
C58 N8 Zn2 125.9(2) . . ?
C58 N8 C54 117.7(3) . . ?
C14 C13 Br4 119.9(2) . . ?
C12 C13 Br4 118.8(3) . . ?
C12 C13 C14 121.2(3) . . ?
C6 N1 Zn1 110.4(2) . . ?
C7 N1 Zn1 130.6(2) . . ?
C7 N1 C6 118.9(3) . . ?
C49 N7 Zn2 126.1(2) . . ?
C49 N7 C53 117.6(3) . . ?
C53 N7 Zn2 116.4(2) . . ?
C3 C4 Br2 119.3(3) . . ?
C3 C4 C5 121.3(3) . . ?
C5 C4 Br2 119.4(3) . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
O3 C31 C36 120.4(3) . . ?
O3 C31 C32 125.6(3) . . ?
C32 C31 C36 114.0(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.7(3) . . ?
C7 C8 H8 120.6 . . ?
C40 C41 Br7 117.9(2) . . ?
C40 C41 C42 123.7(3) . . ?
C42 C41 Br7 118.4(3) . . ?
O4 C40 C41 125.2(3) . . ?
O4 C40 C45 120.4(3) . . ?
C41 C40 C45 114.4(3) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C5 120.4(3) . . ?
C5 C9 H9 119.8 . . ?
C33 C32 Br5 117.7(2) . . ?
C31 C32 Br5 118.4(2) . . ?
C31 C32 C33 123.9(3) . . ?
N4 C24 C25 121.9(3) . . ?
N4 C24 C23 115.5(3) . . ?
C25 C24 C23 122.6(3) . . ?
C44 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C44 119.8(3) . . ?
N3 C19 H19 118.4 . . ?
N3 C19 C20 123.3(3) . . ?
C20 C19 H19 118.4 . . ?
N6 C45 C40 115.1(3) . . ?
N6 C45 C44 122.1(3) . . ?
C44 C45 C40 122.8(3) . . ?
N8 C54 C53 116.2(3) . . ?
N8 C54 C55 121.5(3) . . ?
C55 C54 C53 122.3(3) . . ?
O1 C1 C6 120.8(3) . . ?
O1 C1 C2 124.8(3) . . ?
C2 C1 C6 114.4(3) . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 C39 125.5(3) . . ?
C36 C35 C39 116.9(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
N4 C28 H28 118.5 . . ?
N4 C28 C27 123.0(3) . . ?
C27 C28 H28 118.5 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
N1 C6 C1 115.0(3) . . ?
N1 C6 C5 121.8(3) . . ?
C5 C6 C1 123.2(3) . . ?
O2 C10 C15 120.7(3) . . ?
O2 C10 C11 125.1(3) . . ?
C11 C10 C15 114.2(3) . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C17 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C14 C15 C10 123.3(3) . . ?
N2 C15 C14 121.6(3) . . ?
N2 C15 C10 115.0(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C4 C5 C9 125.7(3) . . ?
C4 C5 C6 117.2(3) . . ?
C9 C5 C6 117.1(3) . . ?
C55 C56 C57 117.3(3) . . ?
C55 C56 C60 121.6(3) . . ?
C57 C56 C60 121.1(4) . . ?
C38 C39 C35 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C35 C39 H39 120.0 . . ?
C1 C2 Br1 117.5(2) . . ?
C1 C2 C3 123.8(3) . . ?
C3 C2 Br1 118.6(2) . . ?
N7 C49 H49 118.2 . . ?
N7 C49 C50 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
N7 C53 C54 115.5(3) . . ?
N7 C53 C52 122.0(3) . . ?
C52 C53 C54 122.4(3) . . ?
C43 C44 C45 117.5(3) . . ?
C48 C44 C43 125.6(3) . . ?
C48 C44 C45 116.9(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
N3 C23 C24 115.7(3) . . ?
N3 C23 C22 121.6(3) . . ?
C22 C23 C24 122.7(3) . . ?
C25 C26 C30 120.6(3) . . ?
C27 C26 C30 122.2(3) . . ?
C27 C26 C25 117.2(3) . . ?
N1 C7 C8 123.0(3) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C14 C18 H18 120.2 . . ?
C17 C18 C14 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C12 C11 Br3 118.4(3) . . ?
C12 C11 C10 123.9(3) . . ?
C10 C11 Br3 117.7(2) . . ?
C22 C21 C29 121.6(4) . . ?
C20 C21 C22 117.6(3) . . ?
C20 C21 C29 120.9(3) . . ?
C48 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C46 C47 H47 120.3 . . ?
N6 C46 C47 122.6(3) . . ?
N6 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N8 C58 H58 118.2 . . ?
N8 C58 C57 123.6(3) . . ?
C57 C58 H58 118.2 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.3(3) . . ?
C58 C57 H57 120.4 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C52 C51 C59 121.3(3) . . ?
C52 C51 C50 117.2(3) . . ?
C50 C51 C59 121.5(3) . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br8 C43 C44 C48 1.6(5) . . . . ?
Br8 C43 C44 C45 -179.6(2) . . . . ?
Br8 C43 C42 C41 179.8(3) . . . . ?
Br4 C13 C12 C11 -179.6(3) . . . . ?
Br6 C34 C33 C32 179.0(2) . . . . ?
Br6 C34 C35 C36 178.9(2) . . . . ?
Br6 C34 C35 C39 -3.0(4) . . . . ?
Br7 C41 C40 O4 4.7(4) . . . . ?
Br7 C41 C40 C45 -174.2(2) . . . . ?
Br7 C41 C42 C43 176.8(3) . . . . ?
Br2 C4 C3 C2 -179.1(2) . . . . ?
Br2 C4 C5 C9 -0.2(5) . . . . ?
Br2 C4 C5 C6 -178.9(2) . . . . ?
Zn1 O2 C10 C15 -21.0(4) . . . . ?
Zn1 O2 C10 C11 157.8(3) . . . . ?
Zn1 O1 C1 C6 -11.5(4) . . . . ?
Zn1 O1 C1 C2 168.4(2) . . . . ?
Zn1 N4 C24 C25 176.7(2) . . . . ?
Zn1 N4 C24 C23 -2.7(3) . . . . ?
Zn1 N4 C28 C27 -175.4(2) . . . . ?
Zn1 N3 C19 C20 176.1(3) . . . . ?
Zn1 N3 C23 C24 2.4(3) . . . . ?
Zn1 N3 C23 C22 -176.4(2) . . . . ?
Zn1 N2 C16 C17 162.1(3) . . . . ?
Zn1 N2 C15 C14 -164.3(2) . . . . ?
Zn1 N2 C15 C10 13.3(3) . . . . ?
Zn1 N1 C6 C1 5.1(3) . . . . ?
Zn1 N1 C6 C5 -174.7(2) . . . . ?
Zn1 N1 C7 C8 176.1(3) . . . . ?
Zn2 O3 C31 C36 9.5(3) . . . . ?
Zn2 O3 C31 C32 -171.1(2) . . . . ?
Zn2 O4 C40 C41 -170.5(3) . . . . ?
Zn2 O4 C40 C45 8.4(4) . . . . ?
Zn2 N5 C36 C31 -2.7(3) . . . . ?
Zn2 N5 C36 C35 177.2(2) . . . . ?
Zn2 N6 C45 C40 -1.9(3) . . . . ?
Zn2 N6 C45 C44 177.3(2) . . . . ?
Zn2 N6 C46 C47 -177.6(3) . . . . ?
Zn2 N8 C54 C53 5.1(3) . . . . ?
Zn2 N8 C54 C55 -174.4(3) . . . . ?
Zn2 N8 C58 C57 173.4(3) . . . . ?
Zn2 N7 C49 C50 -179.9(3) . . . . ?
Zn2 N7 C53 C54 0.8(3) . . . . ?
Zn2 N7 C53 C52 -179.7(2) . . . . ?
O3 Zn2 O4 C40 42.9(4) . . . . ?
O3 Zn2 N5 C37 -173.6(3) . . . . ?
O3 Zn2 N5 C36 5.61(19) . . . . ?
O3 Zn2 N6 C45 -160.2(2) . . . . ?
O3 Zn2 N6 C46 16.0(3) . . . . ?
O3 Zn2 N8 C54 101.9(2) . . . . ?
O3 Zn2 N8 C58 -71.8(3) . . . . ?
O3 Zn2 N7 C49 94.6(3) . . . . ?
O3 Zn2 N7 C53 -85.5(2) . . . . ?
O3 C31 C32 Br5 -0.4(4) . . . . ?
O3 C31 C32 C33 -177.9(3) . . . . ?
O4 Zn2 O3 C31 42.9(4) . . . . ?
O4 Zn2 N5 C37 21.9(3) . . . . ?
O4 Zn2 N5 C36 -158.8(2) . . . . ?
O4 Zn2 N6 C45 4.5(2) . . . . ?
O4 Zn2 N6 C46 -179.3(3) . . . . ?
O4 Zn2 N8 C54 -90.4(2) . . . . ?
O4 Zn2 N8 C58 95.9(3) . . . . ?
O4 Zn2 N7 C49 -72.9(3) . . . . ?
O4 Zn2 N7 C53 107.0(2) . . . . ?
O4 C40 C45 N6 -4.2(4) . . . . ?
O4 C40 C45 C44 176.6(3) . . . . ?
O2 Zn1 O1 C1 -44.7(3) . . . . ?
O2 Zn1 N4 C24 104.7(2) . . . . ?
O2 Zn1 N4 C28 -80.1(3) . . . . ?
O2 Zn1 N3 C19 84.1(3) . . . . ?
O2 Zn1 N3 C23 -100.9(2) . . . . ?
O2 Zn1 N2 C16 177.9(3) . . . . ?
O2 Zn1 N2 C15 -18.1(2) . . . . ?
O2 Zn1 N1 C6 152.2(2) . . . . ?
O2 Zn1 N1 C7 -23.3(3) . . . . ?
O2 C10 C15 C14 -178.3(3) . . . . ?
O2 C10 C15 N2 4.1(4) . . . . ?
O2 C10 C11 Br3 -0.3(5) . . . . ?
O2 C10 C11 C12 179.9(3) . . . . ?
O1 Zn1 O2 C10 -18.9(4) . . . . ?
O1 Zn1 N4 C24 -92.4(2) . . . . ?
O1 Zn1 N4 C28 82.8(3) . . . . ?
O1 Zn1 N3 C19 -83.0(3) . . . . ?
O1 Zn1 N3 C23 92.0(2) . . . . ?
O1 Zn1 N2 C16 -17.2(3) . . . . ?
O1 Zn1 N2 C15 146.8(2) . . . . ?
O1 Zn1 N1 C6 -8.2(2) . . . . ?
O1 Zn1 N1 C7 176.3(3) . . . . ?
O1 C1 C6 N1 4.0(4) . . . . ?
O1 C1 C6 C5 -176.3(3) . . . . ?
O1 C1 C2 Br1 1.6(4) . . . . ?
O1 C1 C2 C3 178.3(3) . . . . ?
C37 N5 C36 C31 176.6(3) . . . . ?
C37 N5 C36 C35 -3.5(4) . . . . ?
C37 C38 C39 C35 -1.2(5) . . . . ?
C14 C13 C12 C11 2.9(5) . . . . ?
C14 C18 C17 C16 0.1(5) . . . . ?
N5 Zn2 O3 C31 -8.0(2) . . . . ?
N5 Zn2 O4 C40 92.4(2) . . . . ?
N5 Zn2 N6 C45 -82.0(2) . . . . ?
N5 Zn2 N6 C46 94.1(3) . . . . ?
N5 Zn2 N8 C54 49.4(4) . . . . ?
N5 Zn2 N8 C58 -124.3(3) . . . . ?
N5 Zn2 N7 C49 15.7(3) . . . . ?
N5 Zn2 N7 C53 -164.4(2) . . . . ?
N5 C37 C38 C39 4.2(5) . . . . ?
N5 C36 C31 O3 -4.5(4) . . . . ?
N5 C36 C31 C32 176.0(3) . . . . ?
N5 C36 C35 C34 -175.5(3) . . . . ?
N5 C36 C35 C39 6.2(4) . . . . ?
C34 C33 C32 Br5 -177.4(3) . . . . ?
C34 C33 C32 C31 0.1(5) . . . . ?
C34 C35 C39 C38 178.1(3) . . . . ?
N6 Zn2 O3 C31 91.0(2) . . . . ?
N6 Zn2 O4 C40 -6.8(2) . . . . ?
N6 Zn2 N5 C37 99.0(3) . . . . ?
N6 Zn2 N5 C36 -81.8(2) . . . . ?
N6 Zn2 N8 C54 -168.9(2) . . . . ?
N6 Zn2 N8 C58 17.5(3) . . . . ?
N6 Zn2 N7 C49 -118.6(4) . . . . ?
N6 Zn2 N7 C53 61.3(5) . . . . ?
N6 C45 C44 C43 -177.5(3) . . . . ?
N6 C45 C44 C48 1.3(5) . . . . ?
N4 Zn1 O2 C10 115.4(2) . . . . ?
N4 Zn1 O1 C1 -179.7(2) . . . . ?
N4 Zn1 N3 C19 -177.9(3) . . . . ?
N4 Zn1 N3 C23 -2.8(2) . . . . ?
N4 Zn1 N2 C16 78.3(3) . . . . ?
N4 Zn1 N2 C15 -117.7(2) . . . . ?
N4 Zn1 N1 C6 -71.2(6) . . . . ?
N4 Zn1 N1 C7 113.3(5) . . . . ?
N4 C24 C25 C26 -1.6(5) . . . . ?
N4 C24 C23 N3 0.1(4) . . . . ?
N4 C24 C23 C22 178.9(3) . . . . ?
N4 C28 C27 C26 -0.1(5) . . . . ?
C36 C31 C32 Br5 179.1(2) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
C36 C35 C39 C38 -3.8(4) . . . . ?
N3 Zn1 O2 C10 -166.0(2) . . . . ?
N3 Zn1 O1 C1 103.2(2) . . . . ?
N3 Zn1 N4 C24 3.0(2) . . . . ?
N3 Zn1 N4 C28 178.1(3) . . . . ?
N3 Zn1 N2 C16 75.4(10) . . . . ?
N3 Zn1 N2 C15 -120.6(9) . . . . ?
N3 Zn1 N1 C6 -104.1(2) . . . . ?
N3 Zn1 N1 C7 80.3(3) . . . . ?
N3 C19 C20 C21 -0.1(5) . . . . ?
N2 Zn1 O2 C10 20.6(2) . . . . ?
N2 Zn1 O1 C1 -83.4(2) . . . . ?
N2 Zn1 N4 C24 -176.7(2) . . . . ?
N2 Zn1 N4 C28 -1.5(3) . . . . ?
N2 Zn1 N3 C19 -174.9(8) . . . . ?
N2 Zn1 N3 C23 0.1(10) . . . . ?
N2 Zn1 N1 C6 74.8(2) . . . . ?
N2 Zn1 N1 C7 -100.7(3) . . . . ?
N2 C16 C17 C18 -0.5(6) . . . . ?
N8 Zn2 O3 C31 -173.5(2) . . . . ?
N8 Zn2 O4 C40 -99.1(2) . . . . ?
N8 Zn2 N5 C37 -119.6(4) . . . . ?
N8 Zn2 N5 C36 59.6(4) . . . . ?
N8 Zn2 N6 C45 109.1(2) . . . . ?
N8 Zn2 N6 C46 -74.7(3) . . . . ?
N8 Zn2 N7 C49 -178.6(3) . . . . ?
N8 Zn2 N7 C53 1.3(2) . . . . ?
N8 C54 C53 N7 -3.9(4) . . . . ?
N8 C54 C53 C52 176.5(3) . . . . ?
N8 C54 C55 C56 0.5(5) . . . . ?
N8 C58 C57 C56 0.1(6) . . . . ?
C13 C14 C15 N2 175.8(3) . . . . ?
C13 C14 C15 C10 -1.6(5) . . . . ?
C13 C14 C18 C17 -176.6(3) . . . . ?
C13 C12 C11 Br3 178.8(3) . . . . ?
C13 C12 C11 C10 -1.5(5) . . . . ?
N1 Zn1 O2 C10 -72.5(2) . . . . ?
N1 Zn1 O1 C1 10.4(2) . . . . ?
N1 Zn1 N4 C24 -30.9(6) . . . . ?
N1 Zn1 N4 C28 144.2(5) . . . . ?
N1 Zn1 N3 C19 -4.1(3) . . . . ?
N1 Zn1 N3 C23 170.9(2) . . . . ?
N1 Zn1 N2 C16 -95.4(3) . . . . ?
N1 Zn1 N2 C15 68.6(2) . . . . ?
N1 C6 C5 C4 176.3(3) . . . . ?
N1 C6 C5 C9 -2.6(5) . . . . ?
N7 Zn2 O3 C31 -98.1(2) . . . . ?
N7 Zn2 O4 C40 -174.5(2) . . . . ?
N7 Zn2 N5 C37 -68.9(3) . . . . ?
N7 Zn2 N5 C36 110.4(2) . . . . ?
N7 Zn2 N6 C45 51.7(5) . . . . ?
N7 Zn2 N6 C46 -132.1(4) . . . . ?
N7 Zn2 N8 C54 -3.5(2) . . . . ?
N7 Zn2 N8 C58 -177.2(3) . . . . ?
N7 C49 C50 C51 -0.1(5) . . . . ?
N7 C53 C52 C51 -0.9(5) . . . . ?
C4 C3 C2 Br1 176.2(3) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C33 C34 C35 C36 -2.4(5) . . . . ?
C33 C34 C35 C39 175.7(3) . . . . ?
C31 C36 C35 C34 4.3(4) . . . . ?
C31 C36 C35 C39 -173.9(3) . . . . ?
C38 C37 N5 Zn2 177.3(2) . . . . ?
C38 C37 N5 C36 -1.9(5) . . . . ?
C8 C9 C5 C4 -177.3(3) . . . . ?
C8 C9 C5 C6 1.5(5) . . . . ?
C41 C40 C45 N6 174.7(3) . . . . ?
C41 C40 C45 C44 -4.4(4) . . . . ?
C40 C41 C42 C43 -2.2(5) . . . . ?
C40 C45 C44 C43 1.6(5) . . . . ?
C40 C45 C44 C48 -179.6(3) . . . . ?
C9 C8 C7 N1 -1.9(5) . . . . ?
C24 N4 C28 C27 -0.3(5) . . . . ?
C24 C25 C26 C30 -177.8(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C48 C47 C46 N6 0.6(5) . . . . ?
C19 N3 C23 C24 177.9(3) . . . . ?
C19 N3 C23 C22 -1.0(4) . . . . ?
C45 N6 C46 C47 -1.7(5) . . . . ?
C54 N8 C58 C57 -0.1(5) . . . . ?
C54 C53 C52 C51 178.6(3) . . . . ?
C1 C6 C5 C4 -3.5(5) . . . . ?
C1 C6 C5 C9 177.6(3) . . . . ?
C35 C34 C33 C32 0.3(5) . . . . ?
C35 C36 C31 O3 175.6(3) . . . . ?
C35 C36 C31 C32 -3.9(4) . . . . ?
C59 C51 C50 C49 179.6(3) . . . . ?
C28 N4 C24 C25 1.2(4) . . . . ?
C28 N4 C24 C23 -178.2(3) . . . . ?
C28 C27 C26 C30 178.6(3) . . . . ?
C28 C27 C26 C25 -0.3(5) . . . . ?
C6 N1 C7 C8 0.9(5) . . . . ?
C6 C1 C2 Br1 -178.5(2) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C16 N2 C15 C14 1.7(5) . . . . ?
C16 N2 C15 C10 179.3(3) . . . . ?
C3 C4 C5 C9 179.7(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C15 C14 C13 Br4 -178.9(2) . . . . ?
C15 C14 C13 C12 -1.4(5) . . . . ?
C15 C14 C18 C17 1.1(5) . . . . ?
C15 N2 C16 C17 -0.4(5) . . . . ?
C15 C10 C11 Br3 178.5(2) . . . . ?
C15 C10 C11 C12 -1.3(5) . . . . ?
C25 C24 C23 N3 -179.2(3) . . . . ?
C25 C24 C23 C22 -0.4(5) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C2 C1 C6 N1 -175.9(3) . . . . ?
C2 C1 C6 C5 3.8(4) . . . . ?
C49 N7 C53 C54 -179.3(3) . . . . ?
C49 N7 C53 C52 0.3(5) . . . . ?
C53 N7 C49 C50 0.2(5) . . . . ?
C53 C54 C55 C56 -178.9(3) . . . . ?
C53 C52 C51 C59 -179.1(3) . . . . ?
C53 C52 C51 C50 1.0(5) . . . . ?
C44 C43 C42 C41 -1.1(5) . . . . ?
C44 C48 C47 C46 1.5(5) . . . . ?
C55 C54 C53 N7 175.5(3) . . . . ?
C55 C54 C53 C52 -4.0(5) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C22 C21 C20 C19 -1.2(5) . . . . ?
C23 N3 C19 C20 1.2(5) . . . . ?
C23 C24 C25 C26 177.6(3) . . . . ?
C23 C22 C21 C29 -178.9(3) . . . . ?
C23 C22 C21 C20 1.4(5) . . . . ?
C7 N1 C6 C1 -178.8(3) . . . . ?
C7 N1 C6 C5 1.4(5) . . . . ?
C7 C8 C9 C5 0.6(5) . . . . ?
C52 C51 C50 C49 -0.5(5) . . . . ?
C18 C14 C13 Br4 -1.2(5) . . . . ?
C18 C14 C13 C12 176.3(3) . . . . ?
C18 C14 C15 N2 -2.1(5) . . . . ?
C18 C14 C15 C10 -179.4(3) . . . . ?
C11 C10 C15 C14 2.8(5) . . . . ?
C11 C10 C15 N2 -174.7(3) . . . . ?
C21 C22 C23 N3 -0.3(5) . . . . ?
C21 C22 C23 C24 -179.0(3) . . . . ?
C47 C48 C44 C43 176.4(3) . . . . ?
C47 C48 C44 C45 -2.4(5) . . . . ?
C46 N6 C45 C40 -178.5(3) . . . . ?
C46 N6 C45 C44 0.7(5) . . . . ?
C42 C43 C44 C48 -177.4(3) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C42 C41 C40 O4 -176.4(3) . . . . ?
C42 C41 C40 C45 4.8(5) . . . . ?
C58 N8 C54 C53 179.3(3) . . . . ?
C58 N8 C54 C55 -0.2(5) . . . . ?
C57 C56 C55 C54 -0.6(6) . . . . ?
C29 C21 C20 C19 179.1(3) . . . . ?
C60 C56 C55 C54 178.2(4) . . . . ?
C60 C56 C57 C58 -178.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hz2
_database_code_depnum_ccdc_archive 'CCDC 2233907'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H24 Br4 N4 O2 Zn'
_chemical_formula_sum            'C42 H24 Br4 N4 O2 Zn'
_chemical_formula_weight         1001.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.7702(4)
_cell_length_b                   22.6651(9)
_cell_length_c                   15.6764(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0150(10)
_cell_angle_gamma                90.00
_cell_volume                     3639.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      3.09
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.5912.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47211
_diffrn_reflns_theta_full        60.66
_diffrn_reflns_theta_max         60.66
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7994
_reflns_number_total             8309
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+6.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Br1')
3. Others
 Sof(Br1')=1-FVAR(1)
 Sof(Br1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C34(H34), C31(H31), C18(H18), C35(H35), C26(H26), C9(H9), C16(H16),
 C8(H8), C17(H17), C21(H21), C22(H22), C30(H30), C38(H38), C20(H20), C12(H12),
 C3(H3), C41(H41), C42(H42), C19(H19), C39(H39), C27(H27), C40(H40), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.1687(3) 0.13006(11) 0.33159(6) 0.0415(3) Uani 0.890(11) 1 d P A 2
Br1' Br -0.1991(13) 0.1431(6) 0.3255(5) 0.0415(3) Uani 0.110(11) 1 d P A 1
Br2 Br -0.36619(3) 0.064255(12) 0.60912(2) 0.04200(9) Uani 1 1 d . A .
Br3 Br 0.26547(4) 0.398240(14) 0.856665(19) 0.04676(9) Uani 1 1 d . . .
Zn1 Zn 0.03978(3) 0.301051(14) 0.55079(2) 0.02227(8) Uani 1 1 d . . .
O1 O -0.05392(17) 0.23558(7) 0.46072(10) 0.0269(3) Uani 1 1 d . . .
O2 O 0.14439(16) 0.34651(7) 0.66653(11) 0.0270(3) Uani 1 1 d . . .
N3 N -0.09068(18) 0.37700(8) 0.51284(12) 0.0227(4) Uani 1 1 d . . .
N2 N 0.21556(19) 0.24947(8) 0.59561(12) 0.0242(4) Uani 1 1 d . . .
Br4 Br 0.61609(3) 0.208064(15) 0.88685(2) 0.04141(8) Uani 1 1 d . . .
N4 N 0.09042(19) 0.34159(8) 0.44011(13) 0.0235(4) Uani 1 1 d . . .
N1 N -0.06528(19) 0.25320(8) 0.62673(12) 0.0240(4) Uani 1 1 d . A .
C2 C -0.1892(2) 0.15013(11) 0.44413(15) 0.0277(5) Uani 1 1 d . . .
C10 C 0.2440(2) 0.31769(10) 0.71466(15) 0.0236(4) Uani 1 1 d . . .
C1 C -0.1227(2) 0.19914(10) 0.49069(14) 0.0232(4) Uani 1 1 d . A .
C25 C 0.1352(2) 0.40024(10) 0.29402(15) 0.0248(4) Uani 1 1 d . . .
C7 C -0.0625(3) 0.26153(11) 0.71060(16) 0.0298(5) Uani 1 1 d . . .
H7 H -0.0136 0.2938 0.7429 0.036 Uiso 1 1 calc R . .
C15 C 0.2903(2) 0.26595(9) 0.67908(14) 0.0222(4) Uani 1 1 d . . .
C4 C -0.2730(2) 0.12107(10) 0.56315(17) 0.0276(5) Uani 1 1 d . . .
C14 C 0.4036(2) 0.23396(10) 0.72678(15) 0.0250(4) Uani 1 1 d . . .
C32 C -0.1437(2) 0.46355(9) 0.41594(15) 0.0222(4) Uani 1 1 d . . .
C28 C 0.0245(2) 0.39171(9) 0.40657(14) 0.0216(4) Uani 1 1 d . . .
C13 C 0.4690(2) 0.25191(11) 0.81614(16) 0.0288(5) Uani 1 1 d . . .
C29 C 0.0449(2) 0.42385(10) 0.33516(14) 0.0223(4) Uani 1 1 d . . .
C34 C -0.1792(2) 0.39394(11) 0.55063(16) 0.0283(5) Uani 1 1 d . . .
H34 H -0.1902 0.3711 0.5986 0.034 Uiso 1 1 calc R . .
C36 C -0.2434(2) 0.47894(10) 0.45417(15) 0.0244(4) Uani 1 1 d . . .
C31 C -0.1102(2) 0.49837(10) 0.34951(16) 0.0260(4) Uani 1 1 d . . .
H31 H -0.1508 0.5356 0.3328 0.031 Uiso 1 1 calc R . .
C18 C 0.4396(2) 0.18617(11) 0.68144(18) 0.0312(5) Uani 1 1 d . . .
H18 H 0.5165 0.1643 0.7100 0.037 Uiso 1 1 calc R . .
C11 C 0.3166(3) 0.33113(10) 0.80352(15) 0.0283(5) Uani 1 1 d . . .
C33 C -0.0724(2) 0.41131(9) 0.44677(14) 0.0207(4) Uani 1 1 d . . .
C35 C -0.2569(2) 0.44390(11) 0.52301(17) 0.0297(5) Uani 1 1 d . . .
H35 H -0.3197 0.4540 0.5518 0.036 Uiso 1 1 calc R . .
C26 C 0.1980(3) 0.34841(11) 0.32806(17) 0.0313(5) Uani 1 1 d . . .
H26 H 0.2576 0.3312 0.3015 0.038 Uiso 1 1 calc R . .
C9 C -0.1994(3) 0.17842(11) 0.70841(17) 0.0307(5) Uani 1 1 d . . .
H9 H -0.2444 0.1531 0.7371 0.037 Uiso 1 1 calc R A .
C23 C 0.1622(2) 0.42795(10) 0.21534(16) 0.0258(4) Uani 1 1 d . . .
C6 C -0.1338(2) 0.20681(9) 0.57996(15) 0.0224(4) Uani 1 1 d . . .
C16 C 0.2505(3) 0.20325(10) 0.55636(16) 0.0287(5) Uani 1 1 d . . .
H16 H 0.1962 0.1915 0.4987 0.034 Uiso 1 1 calc R . .
C8 C -0.1291(3) 0.22448(12) 0.75426(17) 0.0329(5) Uani 1 1 d . A .
H8 H -0.1248 0.2317 0.8148 0.039 Uiso 1 1 calc R . .
C17 C 0.3646(3) 0.17134(11) 0.59705(18) 0.0329(5) Uani 1 1 d . . .
H17 H 0.3896 0.1397 0.5662 0.040 Uiso 1 1 calc R . .
C21 C 0.3131(3) 0.47168(12) 0.1483(2) 0.0386(6) Uani 1 1 d . . .
H21 H 0.3961 0.4886 0.1544 0.046 Uiso 1 1 calc R . .
C22 C 0.2847(3) 0.45136(12) 0.22355(18) 0.0333(5) Uani 1 1 d . . .
H22 H 0.3490 0.4534 0.2808 0.040 Uiso 1 1 calc R . .
C30 C -0.0216(2) 0.47900(10) 0.31011(16) 0.0262(4) Uani 1 1 d . . .
H30 H -0.0034 0.5024 0.2652 0.031 Uiso 1 1 calc R . .
C5 C -0.2059(2) 0.16788(10) 0.61774(15) 0.0248(4) Uani 1 1 d . A .
C38 C -0.3619(3) 0.56757(12) 0.48276(19) 0.0357(6) Uani 1 1 d . . .
H38 H -0.3222 0.5614 0.5452 0.043 Uiso 1 1 calc R . .
C20 C 0.2218(3) 0.46747(12) 0.06483(19) 0.0395(6) Uani 1 1 d . . .
H20 H 0.2428 0.4804 0.0133 0.047 Uiso 1 1 calc R . .
C12 C 0.4262(3) 0.29918(11) 0.85331(16) 0.0310(5) Uani 1 1 d . . .
H12 H 0.4711 0.3104 0.9133 0.037 Uiso 1 1 calc R . .
C3 C -0.2657(2) 0.11282(10) 0.47857(17) 0.0291(5) Uani 1 1 d . A .
H3 H -0.3131 0.0815 0.4427 0.035 Uiso 1 1 calc R . .
C41 C -0.4827(3) 0.58526(13) 0.3014(2) 0.0397(6) Uani 1 1 d . . .
H41 H -0.5256 0.5908 0.2391 0.048 Uiso 1 1 calc R . .
C42 C -0.3955(2) 0.53869(12) 0.33032(18) 0.0324(5) Uani 1 1 d . . .
H42 H -0.3779 0.5130 0.2876 0.039 Uiso 1 1 calc R . .
C19 C 0.1003(3) 0.44462(13) 0.05598(19) 0.0434(7) Uani 1 1 d . . .
H19 H 0.0373 0.4418 -0.0017 0.052 Uiso 1 1 calc R . .
C37 C -0.3339(2) 0.52945(10) 0.42161(16) 0.0261(4) Uani 1 1 d . . .
C39 C -0.4475(3) 0.61466(13) 0.4532(2) 0.0443(7) Uani 1 1 d . . .
H39 H -0.4649 0.6408 0.4955 0.053 Uiso 1 1 calc R . .
C27 C 0.1747(3) 0.32106(11) 0.40120(17) 0.0300(5) Uani 1 1 d . . .
H27 H 0.2214 0.2860 0.4243 0.036 Uiso 1 1 calc R . .
C40 C -0.5070(3) 0.62343(12) 0.3629(2) 0.0429(7) Uani 1 1 d . . .
H40 H -0.5648 0.6558 0.3429 0.051 Uiso 1 1 calc R . .
C24 C 0.0696(3) 0.42571(13) 0.13138(18) 0.0380(6) Uani 1 1 d . . .
H24 H -0.0154 0.4111 0.1253 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.900(3) . ?
Br1' C2 1.837(6) . ?
Br2 C4 1.906(2) . ?
Br3 C11 1.896(2) . ?
Zn1 O1 2.0815(16) . ?
Zn1 O2 2.0878(16) . ?
Zn1 N3 2.1850(19) . ?
Zn1 N2 2.150(2) . ?
Zn1 N4 2.1765(19) . ?
Zn1 N1 2.1696(19) . ?
O1 C1 1.291(3) . ?
O2 C10 1.283(3) . ?
N3 C34 1.325(3) . ?
N3 C33 1.357(3) . ?
N2 C15 1.359(3) . ?
N2 C16 1.327(3) . ?
Br4 C13 1.908(2) . ?
N4 C28 1.356(3) . ?
N4 C27 1.325(3) . ?
N1 C7 1.319(3) . ?
N1 C6 1.361(3) . ?
C2 C1 1.399(3) . ?
C2 C3 1.401(3) . ?
C10 C15 1.451(3) . ?
C10 C11 1.404(3) . ?
C1 C6 1.451(3) . ?
C25 C29 1.427(3) . ?
C25 C26 1.378(3) . ?
C25 C23 1.490(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.411(4) . ?
C15 C14 1.417(3) . ?
C4 C5 1.413(3) . ?
C4 C3 1.365(4) . ?
C14 C13 1.419(3) . ?
C14 C18 1.414(3) . ?
C32 C36 1.426(3) . ?
C32 C31 1.439(3) . ?
C32 C33 1.412(3) . ?
C28 C29 1.409(3) . ?
C28 C33 1.446(3) . ?
C13 C12 1.366(4) . ?
C29 C30 1.434(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(3) . ?
C36 C35 1.383(3) . ?
C36 C37 1.487(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.360(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.362(4) . ?
C11 C12 1.398(4) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.358(4) . ?
C9 C5 1.422(3) . ?
C23 C22 1.391(3) . ?
C23 C24 1.385(4) . ?
C6 C5 1.420(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C20 1.375(4) . ?
C22 H22 0.9500 . ?
C30 H30 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.391(3) . ?
C38 C39 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.374(4) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C40 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C37 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C24 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(5) . ?
C27 H27 0.9500 . ?
C40 H40 0.9500 . ?
C24 H24 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
O1 Zn1 O2 163.63(6) . . ?
O1 Zn1 N3 103.94(7) . . ?
O1 Zn1 N2 91.56(7) . . ?
O1 Zn1 N4 87.06(7) . . ?
O1 Zn1 N1 77.89(7) . . ?
O2 Zn1 N3 88.66(7) . . ?
O2 Zn1 N2 78.48(7) . . ?
O2 Zn1 N4 106.47(7) . . ?
O2 Zn1 N1 90.15(7) . . ?
N2 Zn1 N3 160.82(7) . . ?
N2 Zn1 N4 94.45(7) . . ?
N2 Zn1 N1 96.02(7) . . ?
N4 Zn1 N3 75.46(7) . . ?
N1 Zn1 N3 98.20(7) . . ?
N1 Zn1 N4 161.85(7) . . ?
C1 O1 Zn1 114.93(14) . . ?
C10 O2 Zn1 112.84(14) . . ?
C34 N3 Zn1 126.68(16) . . ?
C34 N3 C33 118.0(2) . . ?
C33 N3 Zn1 115.24(14) . . ?
C15 N2 Zn1 111.40(15) . . ?
C16 N2 Zn1 128.68(16) . . ?
C16 N2 C15 119.6(2) . . ?
C28 N4 Zn1 115.63(14) . . ?
C27 N4 Zn1 126.52(16) . . ?
C27 N4 C28 117.8(2) . . ?
C7 N1 Zn1 128.33(17) . . ?
C7 N1 C6 119.3(2) . . ?
C6 N1 Zn1 112.23(14) . . ?
Br1' C2 Br1 13.1(5) . . ?
C1 C2 Br1 119.15(18) . . ?
C1 C2 Br1' 117.2(3) . . ?
C1 C2 C3 123.1(2) . . ?
C3 C2 Br1 117.69(18) . . ?
C3 C2 Br1' 118.8(3) . . ?
O2 C10 C15 120.64(19) . . ?
O2 C10 C11 125.5(2) . . ?
C11 C10 C15 113.9(2) . . ?
O1 C1 C2 125.2(2) . . ?
O1 C1 C6 120.1(2) . . ?
C2 C1 C6 114.6(2) . . ?
C29 C25 C23 123.4(2) . . ?
C26 C25 C29 117.8(2) . . ?
C26 C25 C23 118.8(2) . . ?
N1 C7 H7 118.7 . . ?
N1 C7 C8 122.7(2) . . ?
C8 C7 H7 118.7 . . ?
N2 C15 C10 114.85(19) . . ?
N2 C15 C14 121.6(2) . . ?
C14 C15 C10 123.5(2) . . ?
C5 C4 Br2 120.58(18) . . ?
C3 C4 Br2 118.01(18) . . ?
C3 C4 C5 121.3(2) . . ?
C15 C14 C13 117.2(2) . . ?
C18 C14 C15 116.9(2) . . ?
C18 C14 C13 125.9(2) . . ?
C36 C32 C31 124.1(2) . . ?
C33 C32 C36 117.5(2) . . ?
C33 C32 C31 118.4(2) . . ?
N4 C28 C29 123.3(2) . . ?
N4 C28 C33 116.74(19) . . ?
C29 C28 C33 119.91(19) . . ?
C14 C13 Br4 119.57(19) . . ?
C12 C13 Br4 119.33(18) . . ?
C12 C13 C14 121.1(2) . . ?
C25 C29 C30 123.8(2) . . ?
C28 C29 C25 117.4(2) . . ?
C28 C29 C30 118.7(2) . . ?
N3 C34 H34 118.6 . . ?
N3 C34 C35 122.8(2) . . ?
C35 C34 H34 118.6 . . ?
C32 C36 C37 122.9(2) . . ?
C35 C36 C32 117.5(2) . . ?
C35 C36 C37 119.6(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.3(2) . . ?
C30 C31 H31 119.3 . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C10 C11 Br3 117.50(18) . . ?
C12 C11 Br3 118.67(17) . . ?
C12 C11 C10 123.8(2) . . ?
N3 C33 C32 123.3(2) . . ?
N3 C33 C28 116.82(19) . . ?
C32 C33 C28 119.83(19) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C5 120.4(2) . . ?
C5 C9 H9 119.8 . . ?
C22 C23 C25 120.4(2) . . ?
C24 C23 C25 120.3(2) . . ?
C24 C23 C22 119.0(2) . . ?
N1 C6 C1 114.79(19) . . ?
N1 C6 C5 122.0(2) . . ?
C5 C6 C1 123.1(2) . . ?
N2 C16 H16 118.9 . . ?
N2 C16 C17 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C4 C5 C9 126.1(2) . . ?
C4 C5 C6 117.2(2) . . ?
C6 C5 C9 116.6(2) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C37 120.5(3) . . ?
C37 C42 H42 119.8 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C24 120.0(3) . . ?
C24 C19 H19 120.0 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 C42 118.5(2) . . ?
C42 C37 C36 121.4(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
N4 C27 C26 123.1(2) . . ?
N4 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C1 O1 5.3(4) . . . . ?
Br1 C2 C1 C6 -173.6(2) . . . . ?
Br1 C2 C3 C4 172.9(2) . . . . ?
Br1' C2 C1 O1 -9.3(7) . . . . ?
Br1' C2 C1 C6 171.7(6) . . . . ?
Br1' C2 C3 C4 -172.3(7) . . . . ?
Br2 C4 C5 C9 -0.1(3) . . . . ?
Br2 C4 C5 C6 177.19(16) . . . . ?
Br2 C4 C3 C2 -174.39(19) . . . . ?
Br3 C11 C12 C13 -177.51(19) . . . . ?
Zn1 O1 C1 C2 -176.87(19) . . . . ?
Zn1 O1 C1 C6 2.1(3) . . . . ?
Zn1 O2 C10 C15 12.8(3) . . . . ?
Zn1 O2 C10 C11 -166.41(19) . . . . ?
Zn1 N3 C34 C35 178.74(18) . . . . ?
Zn1 N3 C33 C32 -177.30(16) . . . . ?
Zn1 N3 C33 C28 3.5(2) . . . . ?
Zn1 N2 C15 C10 -6.5(2) . . . . ?
Zn1 N2 C15 C14 172.81(16) . . . . ?
Zn1 N2 C16 C17 -175.26(19) . . . . ?
Zn1 N4 C28 C29 179.84(17) . . . . ?
Zn1 N4 C28 C33 -1.2(2) . . . . ?
Zn1 N4 C27 C26 177.3(2) . . . . ?
Zn1 N1 C7 C8 -175.53(18) . . . . ?
Zn1 N1 C6 C1 0.0(2) . . . . ?
Zn1 N1 C6 C5 177.53(17) . . . . ?
O1 Zn1 O2 C10 41.5(3) . . . . ?
O1 Zn1 N3 C34 97.5(2) . . . . ?
O1 Zn1 N3 C33 -86.23(16) . . . . ?
O1 Zn1 N2 C15 -157.09(15) . . . . ?
O1 Zn1 N2 C16 16.8(2) . . . . ?
O1 Zn1 N4 C28 107.49(16) . . . . ?
O1 Zn1 N4 C27 -70.0(2) . . . . ?
O1 Zn1 N1 C7 175.9(2) . . . . ?
O1 Zn1 N1 C6 0.79(15) . . . . ?
O1 C1 C6 N1 -1.3(3) . . . . ?
O1 C1 C6 C5 -178.9(2) . . . . ?
O2 Zn1 O1 C1 42.3(3) . . . . ?
O2 Zn1 N3 C34 -72.0(2) . . . . ?
O2 Zn1 N3 C33 104.33(15) . . . . ?
O2 Zn1 N2 C15 9.82(14) . . . . ?
O2 Zn1 N2 C16 -176.3(2) . . . . ?
O2 Zn1 N4 C28 -81.89(16) . . . . ?
O2 Zn1 N4 C27 100.6(2) . . . . ?
O2 Zn1 N1 C7 7.2(2) . . . . ?
O2 Zn1 N1 C6 -167.95(15) . . . . ?
O2 C10 C15 N2 -4.1(3) . . . . ?
O2 C10 C15 C14 176.6(2) . . . . ?
O2 C10 C11 Br3 -1.1(3) . . . . ?
O2 C10 C11 C12 -178.9(2) . . . . ?
N3 Zn1 O1 C1 -97.08(16) . . . . ?
N3 Zn1 O2 C10 -177.70(16) . . . . ?
N3 Zn1 N2 C15 58.6(3) . . . . ?
N3 Zn1 N2 C16 -127.5(2) . . . . ?
N3 Zn1 N4 C28 2.26(15) . . . . ?
N3 Zn1 N4 C27 -175.2(2) . . . . ?
N3 Zn1 N1 C7 -81.5(2) . . . . ?
N3 Zn1 N1 C6 103.38(15) . . . . ?
N3 C34 C35 C36 -0.7(4) . . . . ?
N2 Zn1 O1 C1 94.31(16) . . . . ?
N2 Zn1 O2 C10 -12.02(15) . . . . ?
N2 Zn1 N3 C34 -119.5(3) . . . . ?
N2 Zn1 N3 C33 56.8(3) . . . . ?
N2 Zn1 N4 C28 -161.18(16) . . . . ?
N2 Zn1 N4 C27 21.4(2) . . . . ?
N2 Zn1 N1 C7 85.6(2) . . . . ?
N2 Zn1 N1 C6 -89.52(15) . . . . ?
N2 C15 C14 C13 -175.1(2) . . . . ?
N2 C15 C14 C18 3.7(3) . . . . ?
N2 C16 C17 C18 3.2(4) . . . . ?
Br4 C13 C12 C11 -178.45(19) . . . . ?
N4 Zn1 O1 C1 -171.31(16) . . . . ?
N4 Zn1 O2 C10 -103.30(16) . . . . ?
N4 Zn1 N3 C34 -179.4(2) . . . . ?
N4 Zn1 N3 C33 -3.07(15) . . . . ?
N4 Zn1 N2 C15 115.74(15) . . . . ?
N4 Zn1 N2 C16 -70.3(2) . . . . ?
N4 Zn1 N1 C7 -149.5(2) . . . . ?
N4 Zn1 N1 C6 35.4(3) . . . . ?
N4 C28 C29 C25 3.2(3) . . . . ?
N4 C28 C29 C30 -174.6(2) . . . . ?
N4 C28 C33 N3 -1.5(3) . . . . ?
N4 C28 C33 C32 179.24(19) . . . . ?
N1 Zn1 O1 C1 -1.51(16) . . . . ?
N1 Zn1 O2 C10 84.09(16) . . . . ?
N1 Zn1 N3 C34 18.0(2) . . . . ?
N1 Zn1 N3 C33 -165.71(15) . . . . ?
N1 Zn1 N2 C15 -79.11(15) . . . . ?
N1 Zn1 N2 C16 94.8(2) . . . . ?
N1 Zn1 N4 C28 73.7(3) . . . . ?
N1 Zn1 N4 C27 -103.7(3) . . . . ?
N1 C7 C8 C9 -0.2(4) . . . . ?
N1 C6 C5 C4 -179.8(2) . . . . ?
N1 C6 C5 C9 -2.2(3) . . . . ?
C2 C1 C6 N1 177.7(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C10 C15 C14 C13 4.2(3) . . . . ?
C10 C15 C14 C18 -177.1(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C1 C2 C3 C4 -3.7(4) . . . . ?
C1 C6 C5 C4 -2.4(3) . . . . ?
C1 C6 C5 C9 175.2(2) . . . . ?
C25 C29 C30 C31 177.7(2) . . . . ?
C25 C26 C27 N4 1.9(4) . . . . ?
C25 C23 C22 C21 173.5(2) . . . . ?
C25 C23 C24 C19 -171.7(3) . . . . ?
C7 N1 C6 C1 -175.7(2) . . . . ?
C7 N1 C6 C5 1.9(3) . . . . ?
C15 N2 C16 C17 -1.8(4) . . . . ?
C15 C10 C11 Br3 179.61(16) . . . . ?
C15 C10 C11 C12 1.9(3) . . . . ?
C15 C14 C13 Br4 176.34(16) . . . . ?
C15 C14 C13 C12 -1.9(3) . . . . ?
C15 C14 C18 C17 -2.2(4) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?
C14 C18 C17 C16 -1.1(4) . . . . ?
C32 C36 C35 C34 -2.9(4) . . . . ?
C32 C36 C37 C38 -135.9(2) . . . . ?
C32 C36 C37 C42 46.2(3) . . . . ?
C32 C31 C30 C29 -1.9(4) . . . . ?
C28 N4 C27 C26 -0.1(4) . . . . ?
C28 C29 C30 C31 -4.8(3) . . . . ?
C13 C14 C18 C17 176.4(2) . . . . ?
C29 C25 C26 C27 -1.1(4) . . . . ?
C29 C25 C23 C22 114.3(3) . . . . ?
C29 C25 C23 C24 -71.8(3) . . . . ?
C29 C28 C33 N3 177.45(19) . . . . ?
C29 C28 C33 C32 -1.8(3) . . . . ?
C34 N3 C33 C32 -0.7(3) . . . . ?
C34 N3 C33 C28 -179.9(2) . . . . ?
C36 C32 C31 C30 -174.5(2) . . . . ?
C36 C32 C33 N3 -2.9(3) . . . . ?
C36 C32 C33 C28 176.33(19) . . . . ?
C31 C32 C36 C35 -174.4(2) . . . . ?
C31 C32 C36 C37 7.2(3) . . . . ?
C31 C32 C33 N3 176.1(2) . . . . ?
C31 C32 C33 C28 -4.7(3) . . . . ?
C18 C14 C13 Br4 -2.3(3) . . . . ?
C18 C14 C13 C12 179.5(2) . . . . ?
C11 C10 C15 N2 175.2(2) . . . . ?
C11 C10 C15 C14 -4.1(3) . . . . ?
C33 N3 C34 C35 2.5(4) . . . . ?
C33 C32 C36 C35 4.5(3) . . . . ?
C33 C32 C36 C37 -174.0(2) . . . . ?
C33 C32 C31 C30 6.6(3) . . . . ?
C33 C28 C29 C25 -175.7(2) . . . . ?
C33 C28 C29 C30 6.5(3) . . . . ?
C35 C36 C37 C38 45.7(3) . . . . ?
C35 C36 C37 C42 -132.1(3) . . . . ?
C26 C25 C29 C28 -1.3(3) . . . . ?
C26 C25 C29 C30 176.3(2) . . . . ?
C26 C25 C23 C22 -67.2(3) . . . . ?
C26 C25 C23 C24 106.6(3) . . . . ?
C23 C25 C29 C28 177.2(2) . . . . ?
C23 C25 C29 C30 -5.2(4) . . . . ?
C23 C25 C26 C27 -179.6(2) . . . . ?
C6 N1 C7 C8 -0.7(4) . . . . ?
C16 N2 C15 C10 178.9(2) . . . . ?
C16 N2 C15 C14 -1.7(3) . . . . ?
C8 C9 C5 C4 178.6(2) . . . . ?
C8 C9 C5 C6 1.3(3) . . . . ?
C21 C20 C19 C24 0.0(5) . . . . ?
C22 C23 C24 C19 2.3(4) . . . . ?
C22 C21 C20 C19 1.9(4) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C5 C9 C8 C7 -0.2(4) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C20 C19 C24 C23 -2.1(5) . . . . ?
C3 C2 C1 O1 -178.1(2) . . . . ?
C3 C2 C1 C6 2.9(3) . . . . ?
C3 C4 C5 C9 -175.6(2) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C41 C42 C37 C36 178.1(2) . . . . ?
C41 C42 C37 C38 0.2(4) . . . . ?
C42 C41 C40 C39 -1.7(4) . . . . ?
C37 C36 C35 C34 175.6(2) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C39 C38 C37 C36 -179.3(2) . . . . ?
C39 C38 C37 C42 -1.4(4) . . . . ?
C27 N4 C28 C29 -2.5(3) . . . . ?
C27 N4 C28 C33 176.5(2) . . . . ?
C40 C41 C42 C37 1.3(4) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2233911'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H20 Br4 N4 O2 Zn), 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C64.50 H41 Br8 Cl N8 O4 Zn2'
_chemical_formula_weight         1797.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.006(2)
_cell_length_b                   22.7289(17)
_cell_length_c                   23.4966(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.614(4)
_cell_angle_gamma                90
_cell_volume                     12460.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.55
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.409
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    5.176
_exptl_absorpt_correction_T_max  0.1489
_exptl_absorpt_correction_T_min  0.0507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.3405.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6984
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.228
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9689
_reflns_number_total             12678
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.000038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     1731
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+56.5078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1_7-Cl2_7
 Cl1_11-Cl2_11
 2.9 with sigma of 0.01
 C1_7-Cl1_7 \\sim C1_7-Cl2_7
 C1_11-Cl1_11 \\sim C1_11-Cl2_11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1_7, Cl1_7, Cl2_7
 C1_11, Cl1_11, Cl2_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1_11, Cl1_11, Cl2_11}
as
{C1_7, Cl1_7, Cl2_7} sigma for 1-2: 0.02 1-3: 0.04
{C1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9, C8_9, C9_9, Br1_9, Br2_9, N1_9, O1_9}
{C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10, C8_10, C9_10, Br1_10, Br2_10,
N1_10, O1_10}
as
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, Br1_8, Br2_8, N1_8,
O1_8} sigma for 1-2: 0.01 1-3: 0.04
6. Others
 1*[Sof(C1)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+
 Sof(C7)+Sof(H7)+Sof(C8)+Sof(C9)+Sof(Br1)+Sof(Br2)+Sof(N1)+Sof(O1)]+1*[Sof(C1)+
 Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+
 Sof(H7)+Sof(C8)+Sof(C9)+Sof(Br1)+Sof(Br2)+Sof(N1)+Sof(O1)]+1*[Sof(C1)+Sof(C2)+
 Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(H7)+
 Sof(C8)+Sof(C9)+Sof(Br1)+Sof(Br2)+Sof(N1)+Sof(O1)]=1 with esd of 0
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(Br1)=Sof(Br2)=Sof(N1)=Sof(O1)=FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(Br1)=Sof(Br2)=Sof(N1)=Sof(O1)=FVAR(2)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(Br1)=Sof(Br2)=Sof(N1)=Sof(O1)=FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(Cl1)=Sof(Cl2)=0.5*(1-FVAR(5))
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(Cl1)=Sof(Cl2)=0.5*FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1(H1A,H1B)
7.b Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C3(H3), C4(H4), C5(H5), C7(H7), C2(H2),
 C3(H3), C4(H4), C8(H8), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12),
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C3(H3), C4(H4), C5(H5),
 C7(H7), C3(H3), C4(H4), C5(H5), C7(H7), C3(H3), C4(H4), C5(H5), C7(H7)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.46446(3) 0.17906(3) 0.45486(3) 0.04189(16) Uani 1 1 d . U . . .
Zn2 Zn 0.67494(3) 0.49209(3) 0.55146(3) 0.04453(17) Uani 1 1 d . U . . .
C1_1 C 0.51140(18) 0.1015(2) 0.37849(17) 0.0403(9) Uani 1 1 d . U . . .
C2_1 C 0.52936(19) 0.0518(2) 0.35103(18) 0.0428(10) Uani 1 1 d . U . . .
C3_1 C 0.5147(2) -0.0041(2) 0.3692(2) 0.0493(11) Uani 1 1 d . U . . .
H3_1 H 0.525657 -0.038568 0.351611 0.059 Uiso 1 1 calc R . . . .
C4_1 C 0.4848(2) -0.0091(2) 0.4118(2) 0.0479(11) Uani 1 1 d . U . . .
H4_1 H 0.475396 -0.046654 0.424774 0.057 Uiso 1 1 calc R . . . .
C5_1 C 0.4683(2) 0.0428(2) 0.43602(19) 0.0453(10) Uani 1 1 d . U . . .
H5_1 H 0.447296 0.039402 0.465446 0.054 Uiso 1 1 calc R . . . .
C6_1 C 0.5613(2) 0.0628(2) 0.3081(2) 0.0489(11) Uani 1 1 d . U . . .
C7_1 C 0.5728(2) 0.1185(2) 0.29380(19) 0.0480(11) Uani 1 1 d . U . . .
H7_1 H 0.592712 0.124894 0.263871 0.058 Uiso 1 1 calc R . . . .
C8_1 C 0.55567(19) 0.1670(2) 0.32263(19) 0.0446(10) Uani 1 1 d . U . . .
C9_1 C 0.52552(18) 0.1612(2) 0.36611(18) 0.0402(9) Uani 1 1 d . U . . .
Br1_1 Br 0.58987(3) -0.00157(3) 0.27223(3) 0.06594(18) Uani 1 1 d . U . . .
Br2_1 Br 0.57583(2) 0.24427(3) 0.30379(2) 0.05287(15) Uani 1 1 d . U . . .
N1_1 N 0.48049(15) 0.09585(17) 0.42000(15) 0.0418(8) Uani 1 1 d . U . . .
O1_1 O 0.51026(12) 0.20483(14) 0.39454(12) 0.0430(7) Uani 1 1 d . U . . .
C1_2 C 0.73869(19) 0.5058(2) 0.46010(19) 0.0410(9) Uani 1 1 d . U . . .
C2_2 C 0.7811(2) 0.5048(2) 0.4270(2) 0.0458(10) Uani 1 1 d . U . . .
C3_2 C 0.8349(2) 0.4811(2) 0.4545(2) 0.0502(11) Uani 1 1 d . U . . .
H3_2 H 0.864509 0.479651 0.433938 0.060 Uiso 1 1 calc R . . . .
C4_2 C 0.8450(2) 0.4602(2) 0.5103(2) 0.0515(11) Uani 1 1 d . U . . .
H4_2 H 0.881505 0.444920 0.528992 0.062 Uiso 1 1 calc R . . . .
C5_2 C 0.8007(2) 0.4617(2) 0.5394(2) 0.0487(11) Uani 1 1 d . U . . .
H5_2 H 0.807942 0.446692 0.578212 0.058 Uiso 1 1 calc R . . . .
C6_2 C 0.7653(2) 0.5279(2) 0.3697(2) 0.0482(11) Uani 1 1 d . U . . .
C7_2 C 0.7116(2) 0.5489(2) 0.3464(2) 0.0468(10) Uani 1 1 d . U . . .
H7_2 H 0.701851 0.562907 0.307213 0.056 Uiso 1 1 calc R . . . .
C8_2 C 0.6710(2) 0.5498(2) 0.3802(2) 0.0458(10) Uani 1 1 d . U . . .
C9_2 C 0.68184(19) 0.5299(2) 0.43819(19) 0.0413(9) Uani 1 1 d . U . . .
Br1_2 Br 0.82075(2) 0.52805(3) 0.32318(2) 0.06516(18) Uani 1 1 d . U . . .
Br2_2 Br 0.59717(2) 0.57974(3) 0.34508(2) 0.05814(16) Uani 1 1 d . U . . .
N1_2 N 0.74938(16) 0.48296(17) 0.51586(16) 0.0428(8) Uani 1 1 d . U . . .
O1_2 O 0.64556(13) 0.53225(15) 0.47137(13) 0.0479(8) Uani 1 1 d . U . . .
C1_4 C 0.5152(2) 0.2592(2) 0.55153(19) 0.0446(10) Uani 1 1 d . U . . .
C2_4 C 0.4473(2) 0.3130(2) 0.4856(2) 0.0483(11) Uani 1 1 d . U . . .
H2_4 H 0.419232 0.315172 0.449640 0.058 Uiso 1 1 calc R . . . .
C3_4 C 0.4581(2) 0.3629(2) 0.5205(2) 0.0535(12) Uani 1 1 d . U . . .
H3_4 H 0.437472 0.398267 0.508682 0.064 Uiso 1 1 calc R . . . .
C4_4 C 0.4988(2) 0.3605(2) 0.5724(2) 0.0544(12) Uani 1 1 d . U . . .
H4_4 H 0.506028 0.394040 0.597199 0.065 Uiso 1 1 calc R . . . .
C5_4 C 0.5298(2) 0.3084(2) 0.5887(2) 0.0484(11) Uani 1 1 d . U . . .
C6_4 C 0.5416(2) 0.2021(2) 0.56449(19) 0.0468(10) Uani 1 1 d . U . . .
C7_4 C 0.5840(2) 0.1995(2) 0.6171(2) 0.0567(12) Uani 1 1 d . U . . .
C8_4 C 0.5999(2) 0.2471(3) 0.6543(2) 0.0601(13) Uani 1 1 d . U . . .
H8_4 H 0.629080 0.242611 0.689143 0.072 Uiso 1 1 calc R . . . .
C9_4 C 0.5738(2) 0.3006(3) 0.6410(2) 0.0579(12) Uani 1 1 d . U . . .
Br1_4 Br 0.62090(3) 0.12639(3) 0.63841(3) 0.0827(2) Uani 1 1 d . U . . .
Br2_4 Br 0.59509(3) 0.36423(3) 0.69434(3) 0.0802(2) Uani 1 1 d . U . . .
N1_4 N 0.47425(15) 0.26284(17) 0.49988(15) 0.0420(8) Uani 1 1 d . U . . .
O1_4 O 0.52581(14) 0.15781(15) 0.52928(13) 0.0503(8) Uani 1 1 d . U . . .
C1_5 C 0.33659(19) 0.1971(2) 0.41092(19) 0.0418(10) Uani 1 1 d . U . . .
C2_5 C 0.3825(2) 0.2333(2) 0.34269(19) 0.0482(11) Uani 1 1 d . U . . .
H2_5 H 0.416789 0.239385 0.329929 0.058 Uiso 1 1 calc R . . . .
C3_5 C 0.3312(2) 0.2537(2) 0.3078(2) 0.0526(12) Uani 1 1 d . U . . .
H3_5 H 0.330639 0.273578 0.272145 0.063 Uiso 1 1 calc R . . . .
C4_5 C 0.2812(2) 0.2447(2) 0.3254(2) 0.0560(12) Uani 1 1 d . U . . .
H4_5 H 0.245880 0.257894 0.301501 0.067 Uiso 1 1 calc R . . . .
C5_5 C 0.2821(2) 0.2160(2) 0.3787(2) 0.0476(10) Uani 1 1 d . U . . .
C6_5 C 0.2322(2) 0.2073(2) 0.4025(2) 0.0541(12) Uani 1 1 d . U . . .
C7_5 C 0.2373(2) 0.1818(2) 0.4558(2) 0.0525(11) Uani 1 1 d . U . . .
C8_5 C 0.2926(2) 0.1597(2) 0.4885(2) 0.0482(11) Uani 1 1 d . U . . .
C9_5 C 0.3418(2) 0.1679(2) 0.46619(19) 0.0424(10) Uani 1 1 d . U . . .
C10_5 C 0.3009(2) 0.1289(2) 0.5420(2) 0.0580(13) Uani 1 1 d . U . . .
H10_5 H 0.269140 0.120743 0.558377 0.070 Uiso 1 1 calc R . . . .
C11_5 C 0.3547(3) 0.1109(2) 0.5705(2) 0.0614(13) Uani 1 1 d . U . . .
H11_5 H 0.360397 0.090075 0.606459 0.074 Uiso 1 1 calc R . . . .
C12_5 C 0.4011(2) 0.1233(2) 0.5462(2) 0.0534(12) Uani 1 1 d . U . . .
H12_5 H 0.438415 0.111715 0.566917 0.064 Uiso 1 1 calc R . . . .
C13_5 C 0.1754(2) 0.2293(3) 0.3656(3) 0.0721(16) Uani 1 1 d . U . . .
H13A_5 H 0.145112 0.222600 0.386494 0.108 Uiso 1 1 calc GR . . . .
H13B_5 H 0.166088 0.207987 0.328251 0.108 Uiso 1 1 calc GR . . . .
H13C_5 H 0.178208 0.271467 0.358061 0.108 Uiso 1 1 calc GR . . . .
C14_5 C 0.1868(2) 0.1762(3) 0.4838(3) 0.0676(15) Uani 1 1 d . U . . .
H14A_5 H 0.199243 0.156659 0.521898 0.101 Uiso 1 1 calc R . . . .
H14B_5 H 0.171956 0.215389 0.489312 0.101 Uiso 1 1 calc R . . . .
H14C_5 H 0.156630 0.152791 0.458412 0.101 Uiso 1 1 calc R . . . .
N1_5 N 0.38558(15) 0.20599(17) 0.39261(15) 0.0427(8) Uani 1 1 d . U . . .
N2_5 N 0.39506(16) 0.15076(17) 0.49522(16) 0.0446(9) Uani 1 1 d . U . . .
C1_6 C 0.65672(19) 0.3615(2) 0.53251(19) 0.0443(10) Uani 1 1 d . U . . .
C2_6 C 0.6424(2) 0.3072(2) 0.5051(2) 0.0488(11) Uani 1 1 d . U . . .
C3_6 C 0.5955(2) 0.3073(3) 0.4549(2) 0.0531(12) Uani 1 1 d . U . . .
H3_6 H 0.582644 0.271638 0.435069 0.064 Uiso 1 1 calc R . . . .
C4_6 C 0.5691(2) 0.3594(3) 0.4356(2) 0.0565(13) Uani 1 1 d . U . . .
H4_6 H 0.537239 0.359801 0.402741 0.068 Uiso 1 1 calc R . . . .
C5_6 C 0.5889(2) 0.4120(3) 0.4640(2) 0.0528(12) Uani 1 1 d . U . . .
H5_6 H 0.571623 0.448073 0.448880 0.063 Uiso 1 1 calc R . . . .
C6_6 C 0.6744(2) 0.2548(2) 0.5270(2) 0.0590(13) Uani 1 1 d . U . . .
C7_6 C 0.7170(2) 0.2577(2) 0.5785(2) 0.0592(13) Uani 1 1 d . U . . .
C8_6 C 0.7280(2) 0.3123(2) 0.6101(2) 0.0518(11) Uani 1 1 d . U . . .
C9_6 C 0.69979(19) 0.3640(2) 0.58743(19) 0.0433(10) Uani 1 1 d . U . . .
C10_6 C 0.7673(2) 0.3182(3) 0.6657(2) 0.0625(13) Uani 1 1 d . U . . .
H10_6 H 0.787875 0.284836 0.683946 0.075 Uiso 1 1 calc R . . . .
C11_6 C 0.7751(2) 0.3719(3) 0.6927(2) 0.0595(13) Uani 1 1 d . U . . .
H11_6 H 0.800032 0.375404 0.730463 0.071 Uiso 1 1 calc R . . . .
C12_6 C 0.7471(2) 0.4211(3) 0.6653(2) 0.0514(11) Uani 1 1 d . U . . .
H12_6 H 0.754332 0.458220 0.684062 0.062 Uiso 1 1 calc R . . . .
C13_6 C 0.6596(3) 0.1984(3) 0.4923(3) 0.0726(16) Uani 1 1 d . U . . .
H13A_6 H 0.628539 0.206004 0.457741 0.109 Uiso 1 1 calc R . . . .
H13B_6 H 0.693432 0.184226 0.479895 0.109 Uiso 1 1 calc R . . . .
H13C_6 H 0.647282 0.168588 0.516860 0.109 Uiso 1 1 calc R . . . .
C14_6 C 0.7528(3) 0.2043(3) 0.6033(3) 0.089(2) Uani 1 1 d . U . . .
H14A_6 H 0.743179 0.191994 0.639814 0.133 Uiso 1 1 calc GR . . . .
H14B_6 H 0.793604 0.214427 0.611187 0.133 Uiso 1 1 calc GR . . . .
H14C_6 H 0.744782 0.171963 0.574924 0.133 Uiso 1 1 calc GR . . . .
N1_6 N 0.63146(16) 0.41255(19) 0.51178(15) 0.0455(9) Uani 1 1 d . U . . .
N2_6 N 0.71004(16) 0.41768(18) 0.61301(15) 0.0461(9) Uani 1 1 d . U . . .
C1_7 C -0.0137(15) 0.3494(18) 0.2577(16) 0.144(7) Uani 0.211(9) 1 d D U P A -1
H1A_7 H -0.000771 0.386639 0.243112 0.173 Uiso 0.211(9) 1 calc R . P A -1
H1B_7 H -0.041714 0.360866 0.280637 0.173 Uiso 0.211(9) 1 calc R . P A -1
Cl1_7 Cl -0.0512(12) 0.3173(14) 0.2004(12) 0.150(7) Uani 0.211(9) 1 d D U P A
-1
Cl2_7 Cl 0.0409(14) 0.3256(19) 0.3052(13) 0.155(7) Uani 0.211(9) 1 d D U P A -1
C1_8 C 0.6410(3) 0.5480(4) 0.6510(3) 0.0435(11) Uani 0.833(3) 1 d D U P B 1
C2_8 C 0.6144(3) 0.5586(3) 0.6982(3) 0.0467(11) Uani 0.833(3) 1 d D U P B 1
C3_8 C 0.5560(3) 0.5413(3) 0.6896(3) 0.0507(12) Uani 0.833(3) 1 d D U P B 1
H3_8 H 0.536289 0.547413 0.719763 0.061 Uiso 0.833(3) 1 calc R . P B 1
C4_8 C 0.5287(3) 0.5162(3) 0.6383(3) 0.0509(12) Uani 0.833(3) 1 d D U P B 1
H4_8 H 0.489365 0.505794 0.632002 0.061 Uiso 0.833(3) 1 calc R . P B 1
C5_8 C 0.5580(3) 0.5056(3) 0.5947(3) 0.0488(13) Uani 0.833(3) 1 d D U P B 1
H5_8 H 0.538310 0.486629 0.559649 0.059 Uiso 0.833(3) 1 calc R . P B 1
C6_8 C 0.6490(3) 0.5845(4) 0.7495(3) 0.0501(12) Uani 0.833(3) 1 d D U P B 1
C7_8 C 0.7044(3) 0.6010(3) 0.7519(3) 0.0499(12) Uani 0.833(3) 1 d D U P B 1
H7_8 H 0.726689 0.618471 0.786539 0.060 Uiso 0.833(3) 1 calc R . P B 1
C8_8 C 0.7283(3) 0.5924(4) 0.7038(3) 0.0483(11) Uani 0.833(3) 1 d D U P B 1
C9_8 C 0.6988(3) 0.5647(5) 0.6523(3) 0.0444(11) Uani 0.833(3) 1 d D U P B 1
Br1_8 Br 0.61766(7) 0.59956(5) 0.81555(5) 0.0651(3) Uani 0.833(3) 1 d D U P B 1
Br2_8 Br 0.80396(8) 0.61756(15) 0.70870(12) 0.0545(4) Uani 0.833(3) 1 d D U P B
1
N1_8 N 0.6124(2) 0.5209(3) 0.6003(3) 0.0451(12) Uani 0.833(3) 1 d D U P B 1
O1_8 O 0.7213(2) 0.5524(3) 0.6085(2) 0.0446(14) Uani 0.833(3) 1 d D U P B 1
C1_9 C 0.6319(14) 0.538(3) 0.6397(18) 0.0458(19) Uani 0.112(3) 1 d D U P B 2
C2_9 C 0.5972(12) 0.554(2) 0.6788(14) 0.0482(19) Uani 0.112(3) 1 d D U P B 2
C3_9 C 0.5389(12) 0.536(2) 0.6630(17) 0.048(2) Uani 0.112(3) 1 d D U P B 2
H3_9 H 0.513622 0.545722 0.687219 0.057 Uiso 0.112(3) 1 calc R . P B 2
C4_9 C 0.5198(14) 0.505(2) 0.6130(17) 0.049(3) Uani 0.112(3) 1 d D U P B 2
H4_9 H 0.481492 0.490843 0.603545 0.058 Uiso 0.112(3) 1 calc R . P B 2
C5_9 C 0.5554(14) 0.493(2) 0.5753(17) 0.046(3) Uani 0.112(3) 1 d D U P B 2
H5_9 H 0.540136 0.472662 0.539665 0.055 Uiso 0.112(3) 1 calc R . P B 2
C6_9 C 0.6266(12) 0.582(2) 0.7311(12) 0.049(2) Uani 0.112(3) 1 d D U P B 2
C7_9 C 0.6829(12) 0.599(3) 0.7423(16) 0.049(2) Uani 0.112(3) 1 d D U P B 2
H7_9 H 0.700751 0.617734 0.778050 0.058 Uiso 0.112(3) 1 calc R . P B 2
C8_9 C 0.7136(13) 0.588(3) 0.6999(18) 0.048(2) Uani 0.112(3) 1 d D U P B 2
C9_9 C 0.6884(17) 0.562(4) 0.6459(19) 0.046(2) Uani 0.112(3) 1 d D U P B 2
Br1_9 Br 0.5888(5) 0.5960(4) 0.7927(4) 0.074(2) Uani 0.112(3) 1 d D U P B 2
Br2_9 Br 0.7896(6) 0.6141(12) 0.7129(10) 0.062(3) Uani 0.112(3) 1 d D U P B 2
N1_9 N 0.6100(16) 0.509(3) 0.5880(18) 0.046(2) Uani 0.112(3) 1 d D U P B 2
O1_9 O 0.7124(17) 0.562(3) 0.6018(17) 0.045(3) Uani 0.112(3) 1 d D U P B 2
C1_10 C 0.6703(13) 0.546(3) 0.6705(19) 0.046(2) Uani 0.0548(13) 1 d D U P B 3
C2_10 C 0.6827(17) 0.581(3) 0.7223(18) 0.0478(19) Uani 0.0548(13) 1 d D U P B 3
C3_10 C 0.7406(17) 0.600(4) 0.741(2) 0.049(3) Uani 0.0548(13) 1 d D U P B 3
H3_10 H 0.753494 0.618872 0.777652 0.059 Uiso 0.0548(13) 1 calc R . P B 3
C4_10 C 0.7771(19) 0.590(5) 0.706(3) 0.049(3) Uani 0.0548(13) 1 d D U P B 3
H4_10 H 0.815983 0.602343 0.718956 0.059 Uiso 0.0548(13) 1 calc R . P B 3
C5_10 C 0.7595(17) 0.564(4) 0.651(2) 0.047(2) Uani 0.0548(13) 1 d D U P B 3
H5_10 H 0.785701 0.560181 0.626641 0.056 Uiso 0.0548(13) 1 calc R . P B 3
C6_10 C 0.641(2) 0.582(5) 0.756(2) 0.051(2) Uani 0.0548(13) 1 d D U P B 3
C7_10 C 0.5897(18) 0.554(3) 0.7395(17) 0.050(2) Uani 0.0548(13) 1 d D U P B 3
H7_10 H 0.565662 0.547925 0.765881 0.060 Uiso 0.0548(13) 1 calc R . P B 3
C8_10 C 0.5737(15) 0.533(4) 0.6818(19) 0.048(2) Uani 0.0548(13) 1 d D U P B 3
C9_10 C 0.6128(15) 0.526(4) 0.646(2) 0.0472(19) Uani 0.0548(13) 1 d D U P B 3
Br1_10 Br 0.6630(6) 0.6122(6) 0.8342(5) 0.073(3) Uani 0.0548(13) 1 d D U P B 3
Br2_10 Br 0.5010(4) 0.4985(5) 0.6573(5) 0.059(3) Uani 0.0548(13) 1 d D U P B 3
N1_10 N 0.7063(17) 0.544(3) 0.633(2) 0.046(2) Uani 0.0548(13) 1 d D U P B 3
O1_10 O 0.601(2) 0.501(3) 0.596(2) 0.046(3) Uani 0.0548(13) 1 d D U P B 3
C1_11 C 0.0090(15) 0.2802(12) 0.2559(17) 0.141(6) Uani 0.289(9) 1 d D U P A -2
H1A_11 H 0.034821 0.248838 0.248109 0.170 Uiso 0.289(9) 1 calc R . P A -2
H1B_11 H -0.007921 0.265284 0.287692 0.170 Uiso 0.289(9) 1 calc R . P A -2
Cl1_11 Cl -0.0429(7) 0.2833(11) 0.1986(8) 0.184(6) Uani 0.289(9) 1 d D U P A -2
Cl2_11 Cl 0.0507(6) 0.3348(13) 0.2843(8) 0.146(5) Uani 0.289(9) 1 d D U P A -2


_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 N1_1 2.132(4) . ?
Zn1 O1_1 2.072(3) . ?
Zn1 N1_4 2.164(4) . ?
Zn1 O1_4 2.061(3) . ?
Zn1 N1_5 2.190(4) . ?
Zn1 N2_5 2.198(4) . ?
Zn2 N1_2 2.154(4) . ?
Zn2 O1_2 2.061(3) . ?
Zn2 N1_6 2.184(4) . ?
Zn2 N2_6 2.256(4) . ?
Zn2 N1_8 2.193(5) . ?
Zn2 O1_8 2.052(6) . ?
Zn2 N1_9 1.99(3) . ?
Zn2 O1_9 2.05(5) . ?
Zn2 N1_10 2.22(4) . ?
Zn2 O1_10 2.27(5) . ?
C1_1 C2_1 1.416(6) . ?
C1_1 C9_1 1.447(7) . ?
C1_1 N1_1 1.363(5) . ?
C2_1 C3_1 1.413(7) . ?
C2_1 C6_1 1.425(6) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.369(7) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.406(7) . ?
C5_1 H5_1 0.9500 . ?
C5_1 N1_1 1.317(6) . ?
C6_1 C7_1 1.356(7) . ?
C6_1 Br1_1 1.896(5) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.405(7) . ?
C8_1 C9_1 1.390(6) . ?
C8_1 Br2_1 1.901(5) . ?
C9_1 O1_1 1.295(5) . ?
C1_2 C2_2 1.419(6) . ?
C1_2 C9_2 1.448(6) . ?
C1_2 N1_2 1.376(6) . ?
C2_2 C3_2 1.409(7) . ?
C2_2 C6_2 1.411(7) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.360(7) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.393(7) . ?
C5_2 H5_2 0.9500 . ?
C5_2 N1_2 1.319(6) . ?
C6_2 C7_2 1.363(7) . ?
C6_2 Br1_2 1.910(4) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.396(6) . ?
C8_2 C9_2 1.400(6) . ?
C8_2 Br2_2 1.896(5) . ?
C9_2 O1_2 1.300(5) . ?
C1_4 C5_4 1.411(7) . ?
C1_4 C6_4 1.445(7) . ?
C1_4 N1_4 1.373(6) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.389(7) . ?
C2_4 N1_4 1.314(6) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.373(7) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.404(7) . ?
C5_4 C9_4 1.430(7) . ?
C6_4 C7_4 1.405(7) . ?
C6_4 O1_4 1.302(6) . ?
C7_4 C8_4 1.387(7) . ?
C7_4 Br1_4 1.893(6) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.369(8) . ?
C9_4 Br2_4 1.904(5) . ?
C1_5 C5_5 1.414(7) . ?
C1_5 C9_5 1.437(6) . ?
C1_5 N1_5 1.359(6) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.389(7) . ?
C2_5 N1_5 1.314(6) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.372(7) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.407(7) . ?
C5_5 C6_5 1.451(7) . ?
C6_5 C7_5 1.357(8) . ?
C6_5 C13_5 1.519(8) . ?
C7_5 C8_5 1.458(7) . ?
C7_5 C14_5 1.515(7) . ?
C8_5 C9_5 1.413(6) . ?
C8_5 C10_5 1.412(7) . ?
C9_5 N2_5 1.357(6) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.370(8) . ?
C11_5 H11_5 0.9500 . ?
C11_5 C12_5 1.394(7) . ?
C12_5 H12_5 0.9500 . ?
C12_5 N2_5 1.328(6) . ?
C13_5 H13A_5 0.9800 . ?
C13_5 H13B_5 0.9800 . ?
C13_5 H13C_5 0.9800 . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
C1_6 C2_6 1.398(7) . ?
C1_6 C9_6 1.452(6) . ?
C1_6 N1_6 1.346(6) . ?
C2_6 C3_6 1.426(7) . ?
C2_6 C6_6 1.445(8) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.368(8) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.397(8) . ?
C5_6 H5_6 0.9500 . ?
C5_6 N1_6 1.328(6) . ?
C6_6 C7_6 1.389(8) . ?
C6_6 C13_6 1.515(8) . ?
C7_6 C8_6 1.439(8) . ?
C7_6 C14_6 1.524(8) . ?
C8_6 C9_6 1.397(7) . ?
C8_6 C10_6 1.425(7) . ?
C9_6 N2_6 1.357(6) . ?
C10_6 H10_6 0.9500 . ?
C10_6 C11_6 1.368(8) . ?
C11_6 H11_6 0.9500 . ?
C11_6 C12_6 1.383(8) . ?
C12_6 H12_6 0.9500 . ?
C12_6 N2_6 1.338(6) . ?
C13_6 H13A_6 0.9800 . ?
C13_6 H13B_6 0.9800 . ?
C13_6 H13C_6 0.9800 . ?
C14_6 H14A_6 0.9800 . ?
C14_6 H14B_6 0.9800 . ?
C14_6 H14C_6 0.9800 . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C1_7 Cl1_7 1.606(19) . ?
C1_7 Cl2_7 1.60(2) . ?
C1_8 C2_8 1.424(7) . ?
C1_8 C9_8 1.433(8) . ?
C1_8 N1_8 1.372(7) . ?
C2_8 C3_8 1.423(9) . ?
C2_8 C6_8 1.420(9) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.357(9) . ?
C4_8 H4_8 0.9500 . ?
C4_8 C5_8 1.394(9) . ?
C5_8 H5_8 0.9500 . ?
C5_8 N1_8 1.329(7) . ?
C6_8 C7_8 1.370(9) . ?
C6_8 Br1_8 1.909(5) . ?
C7_8 H7_8 0.9500 . ?
C7_8 C8_8 1.396(7) . ?
C8_8 C9_8 1.400(8) . ?
C8_8 Br2_8 1.881(6) . ?
C9_8 O1_8 1.299(6) . ?
C1_9 C2_9 1.426(12) . ?
C1_9 C9_9 1.433(12) . ?
C1_9 N1_9 1.372(12) . ?
C2_9 C3_9 1.422(13) . ?
C2_9 C6_9 1.418(13) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.357(14) . ?
C4_9 H4_9 0.9500 . ?
C4_9 C5_9 1.394(13) . ?
C5_9 H5_9 0.9500 . ?
C5_9 N1_9 1.329(12) . ?
C6_9 C7_9 1.368(13) . ?
C6_9 Br1_9 1.906(11) . ?
C7_9 H7_9 0.9500 . ?
C7_9 C8_9 1.395(12) . ?
C8_9 C9_9 1.400(12) . ?
C8_9 Br2_9 1.877(11) . ?
C9_9 O1_9 1.299(11) . ?
C1_10 C2_10 1.428(12) . ?
C1_10 C9_10 1.433(12) . ?
C1_10 N1_10 1.374(12) . ?
C2_10 C3_10 1.422(13) . ?
C2_10 C6_10 1.419(13) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.355(14) . ?
C4_10 H4_10 0.9500 . ?
C4_10 C5_10 1.393(13) . ?
C5_10 H5_10 0.9500 . ?
C5_10 N1_10 1.329(12) . ?
C6_10 C7_10 1.369(14) . ?
C6_10 Br1_10 1.907(11) . ?
C7_10 H7_10 0.9500 . ?
C7_10 C8_10 1.397(12) . ?
C8_10 C9_10 1.401(12) . ?
C8_10 Br2_10 1.881(11) . ?
C9_10 O1_10 1.298(11) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C1_11 Cl1_11 1.61(2) . ?
C1_11 Cl2_11 1.64(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Zn1 N1_4 163.70(14) . . ?
N1_1 Zn1 N1_5 101.38(14) . . ?
N1_1 Zn1 N2_5 97.46(14) . . ?
O1_1 Zn1 N1_1 79.35(13) . . ?
O1_1 Zn1 N1_4 94.11(13) . . ?
O1_1 Zn1 N1_5 88.78(13) . . ?
O1_1 Zn1 N2_5 162.89(13) . . ?
N1_4 Zn1 N1_5 93.32(14) . . ?
N1_4 Zn1 N2_5 93.02(14) . . ?
O1_4 Zn1 N1_1 87.73(13) . . ?
O1_4 Zn1 O1_1 104.97(13) . . ?
O1_4 Zn1 N1_4 79.50(14) . . ?
O1_4 Zn1 N1_5 164.80(13) . . ?
O1_4 Zn1 N2_5 91.61(14) . . ?
N1_5 Zn1 N2_5 75.28(14) . . ?
N1_2 Zn2 N1_6 96.39(14) . . ?
N1_2 Zn2 N2_6 87.59(14) . . ?
N1_2 Zn2 N1_8 164.68(18) . . ?
N1_2 Zn2 N1_10 104.0(8) . . ?
N1_2 Zn2 O1_10 175.9(15) . . ?
O1_2 Zn2 N1_2 79.92(13) . . ?
O1_2 Zn2 N1_6 87.15(14) . . ?
O1_2 Zn2 N2_6 155.99(14) . . ?
O1_2 Zn2 N1_8 102.5(2) . . ?
O1_2 Zn2 N1_10 122(2) . . ?
O1_2 Zn2 O1_10 104.0(19) . . ?
N1_6 Zn2 N2_6 73.85(14) . . ?
N1_6 Zn2 N1_8 98.83(19) . . ?
N1_6 Zn2 N1_10 146.8(17) . . ?
N1_6 Zn2 O1_10 85.2(13) . . ?
N2_6 Zn2 O1_10 89(2) . . ?
N1_8 Zn2 N2_6 95.0(2) . . ?
O1_8 Zn2 N1_2 86.93(16) . . ?
O1_8 Zn2 O1_2 108.49(19) . . ?
O1_8 Zn2 N1_6 164.36(19) . . ?
O1_8 Zn2 N2_6 91.07(19) . . ?
O1_8 Zn2 N1_8 77.94(18) . . ?
N1_9 Zn2 N1_2 173.4(13) . . ?
N1_9 Zn2 O1_2 99.9(19) . . ?
N1_9 Zn2 N1_6 90.2(12) . . ?
N1_9 Zn2 N2_6 95(2) . . ?
N1_9 Zn2 O1_9 83.2(12) . . ?
O1_9 Zn2 N1_2 90.4(9) . . ?
O1_9 Zn2 O1_2 101.3(15) . . ?
O1_9 Zn2 N1_6 170.0(11) . . ?
O1_9 Zn2 N2_6 99.2(16) . . ?
N1_10 Zn2 N2_6 81(2) . . ?
N1_10 Zn2 O1_10 72.9(9) . . ?
C2_1 C1_1 C9_1 123.1(4) . . ?
N1_1 C1_1 C2_1 121.8(4) . . ?
N1_1 C1_1 C9_1 115.1(4) . . ?
C1_1 C2_1 C6_1 117.1(4) . . ?
C3_1 C2_1 C1_1 117.1(4) . . ?
C3_1 C2_1 C6_1 125.8(4) . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C4_1 C3_1 C2_1 120.4(5) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 H4_1 120.9 . . ?
C3_1 C4_1 C5_1 118.2(5) . . ?
C5_1 C4_1 H4_1 120.9 . . ?
C4_1 C5_1 H5_1 118.3 . . ?
N1_1 C5_1 C4_1 123.4(4) . . ?
N1_1 C5_1 H5_1 118.3 . . ?
C2_1 C6_1 Br1_1 119.4(4) . . ?
C7_1 C6_1 C2_1 120.9(4) . . ?
C7_1 C6_1 Br1_1 119.6(3) . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C6_1 C7_1 C8_1 120.9(4) . . ?
C8_1 C7_1 H7_1 119.5 . . ?
C7_1 C8_1 Br2_1 119.5(3) . . ?
C9_1 C8_1 C7_1 122.8(4) . . ?
C9_1 C8_1 Br2_1 117.6(4) . . ?
C8_1 C9_1 C1_1 115.1(4) . . ?
O1_1 C9_1 C1_1 120.5(4) . . ?
O1_1 C9_1 C8_1 124.5(4) . . ?
C1_1 N1_1 Zn1 111.7(3) . . ?
C5_1 N1_1 Zn1 129.1(3) . . ?
C5_1 N1_1 C1_1 119.0(4) . . ?
C9_1 O1_1 Zn1 113.4(3) . . ?
C2_2 C1_2 C9_2 123.2(4) . . ?
N1_2 C1_2 C2_2 121.3(4) . . ?
N1_2 C1_2 C9_2 115.5(4) . . ?
C3_2 C2_2 C1_2 116.9(4) . . ?
C3_2 C2_2 C6_2 126.3(4) . . ?
C6_2 C2_2 C1_2 116.8(4) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 C2_2 120.8(4) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 C5_2 118.8(5) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C4_2 C5_2 H5_2 118.4 . . ?
N1_2 C5_2 C4_2 123.2(4) . . ?
N1_2 C5_2 H5_2 118.4 . . ?
C2_2 C6_2 Br1_2 118.7(4) . . ?
C7_2 C6_2 C2_2 122.0(4) . . ?
C7_2 C6_2 Br1_2 119.3(3) . . ?
C6_2 C7_2 H7_2 120.1 . . ?
C6_2 C7_2 C8_2 119.9(4) . . ?
C8_2 C7_2 H7_2 120.1 . . ?
C7_2 C8_2 C9_2 123.6(4) . . ?
C7_2 C8_2 Br2_2 117.6(3) . . ?
C9_2 C8_2 Br2_2 118.7(3) . . ?
C8_2 C9_2 C1_2 114.3(4) . . ?
O1_2 C9_2 C1_2 120.7(4) . . ?
O1_2 C9_2 C8_2 124.9(4) . . ?
C1_2 N1_2 Zn2 110.3(3) . . ?
C5_2 N1_2 Zn2 130.6(3) . . ?
C5_2 N1_2 C1_2 119.0(4) . . ?
C9_2 O1_2 Zn2 113.3(3) . . ?
C5_4 C1_4 C6_4 123.3(4) . . ?
N1_4 C1_4 C5_4 121.4(4) . . ?
N1_4 C1_4 C6_4 115.3(4) . . ?
C3_4 C2_4 H2_4 118.5 . . ?
N1_4 C2_4 H2_4 118.5 . . ?
N1_4 C2_4 C3_4 123.1(5) . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C4_4 C3_4 C2_4 119.1(5) . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 C5_4 119.8(5) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C1_4 C5_4 C9_4 117.3(5) . . ?
C4_4 C5_4 C1_4 117.5(5) . . ?
C4_4 C5_4 C9_4 125.2(5) . . ?
C7_4 C6_4 C1_4 114.5(4) . . ?
O1_4 C6_4 C1_4 120.9(4) . . ?
O1_4 C6_4 C7_4 124.6(5) . . ?
C6_4 C7_4 Br1_4 117.8(4) . . ?
C8_4 C7_4 C6_4 123.7(5) . . ?
C8_4 C7_4 Br1_4 118.4(4) . . ?
C7_4 C8_4 H8_4 119.8 . . ?
C9_4 C8_4 C7_4 120.4(5) . . ?
C9_4 C8_4 H8_4 119.8 . . ?
C5_4 C9_4 Br2_4 120.1(4) . . ?
C8_4 C9_4 C5_4 120.8(5) . . ?
C8_4 C9_4 Br2_4 119.1(4) . . ?
C1_4 N1_4 Zn1 110.6(3) . . ?
C2_4 N1_4 Zn1 130.4(3) . . ?
C2_4 N1_4 C1_4 119.0(4) . . ?
C6_4 O1_4 Zn1 113.6(3) . . ?
C5_5 C1_5 C9_5 119.8(4) . . ?
N1_5 C1_5 C5_5 123.0(4) . . ?
N1_5 C1_5 C9_5 117.2(4) . . ?
C3_5 C2_5 H2_5 118.7 . . ?
N1_5 C2_5 H2_5 118.7 . . ?
N1_5 C2_5 C3_5 122.7(4) . . ?
C2_5 C3_5 H3_5 120.4 . . ?
C4_5 C3_5 C2_5 119.3(5) . . ?
C4_5 C3_5 H3_5 120.4 . . ?
C3_5 C4_5 H4_5 119.8 . . ?
C3_5 C4_5 C5_5 120.4(5) . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C1_5 C5_5 C6_5 119.7(4) . . ?
C4_5 C5_5 C1_5 115.8(4) . . ?
C4_5 C5_5 C6_5 124.4(5) . . ?
C5_5 C6_5 C13_5 116.5(5) . . ?
C7_5 C6_5 C5_5 120.7(5) . . ?
C7_5 C6_5 C13_5 122.8(5) . . ?
C6_5 C7_5 C8_5 120.4(4) . . ?
C6_5 C7_5 C14_5 122.0(5) . . ?
C8_5 C7_5 C14_5 117.6(5) . . ?
C9_5 C8_5 C7_5 119.8(4) . . ?
C10_5 C8_5 C7_5 124.1(4) . . ?
C10_5 C8_5 C9_5 116.1(5) . . ?
C8_5 C9_5 C1_5 119.5(4) . . ?
N2_5 C9_5 C1_5 117.3(4) . . ?
N2_5 C9_5 C8_5 123.1(4) . . ?
C8_5 C10_5 H10_5 119.9 . . ?
C11_5 C10_5 C8_5 120.2(5) . . ?
C11_5 C10_5 H10_5 119.9 . . ?
C10_5 C11_5 H11_5 120.3 . . ?
C10_5 C11_5 C12_5 119.5(5) . . ?
C12_5 C11_5 H11_5 120.3 . . ?
C11_5 C12_5 H12_5 118.8 . . ?
N2_5 C12_5 C11_5 122.4(5) . . ?
N2_5 C12_5 H12_5 118.8 . . ?
C6_5 C13_5 H13A_5 109.5 . . ?
C6_5 C13_5 H13B_5 109.5 . . ?
C6_5 C13_5 H13C_5 109.5 . . ?
H13A_5 C13_5 H13B_5 109.5 . . ?
H13A_5 C13_5 H13C_5 109.5 . . ?
H13B_5 C13_5 H13C_5 109.5 . . ?
C7_5 C14_5 H14A_5 109.5 . . ?
C7_5 C14_5 H14B_5 109.5 . . ?
C7_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
C1_5 N1_5 Zn1 115.1(3) . . ?
C2_5 N1_5 Zn1 125.9(3) . . ?
C2_5 N1_5 C1_5 118.8(4) . . ?
C9_5 N2_5 Zn1 114.8(3) . . ?
C12_5 N2_5 Zn1 126.4(3) . . ?
C12_5 N2_5 C9_5 118.6(4) . . ?
C2_6 C1_6 C9_6 119.4(5) . . ?
N1_6 C1_6 C2_6 123.6(4) . . ?
N1_6 C1_6 C9_6 117.0(4) . . ?
C1_6 C2_6 C3_6 116.1(5) . . ?
C1_6 C2_6 C6_6 120.7(4) . . ?
C3_6 C2_6 C6_6 123.2(5) . . ?
C2_6 C3_6 H3_6 120.3 . . ?
C4_6 C3_6 C2_6 119.3(5) . . ?
C4_6 C3_6 H3_6 120.3 . . ?
C3_6 C4_6 H4_6 119.9 . . ?
C3_6 C4_6 C5_6 120.2(5) . . ?
C5_6 C4_6 H4_6 119.9 . . ?
C4_6 C5_6 H5_6 119.3 . . ?
N1_6 C5_6 C4_6 121.4(5) . . ?
N1_6 C5_6 H5_6 119.3 . . ?
C2_6 C6_6 C13_6 117.9(5) . . ?
C7_6 C6_6 C2_6 119.5(5) . . ?
C7_6 C6_6 C13_6 122.7(5) . . ?
C6_6 C7_6 C8_6 120.0(5) . . ?
C6_6 C7_6 C14_6 121.9(5) . . ?
C8_6 C7_6 C14_6 118.1(5) . . ?
C9_6 C8_6 C7_6 120.9(4) . . ?
C9_6 C8_6 C10_6 115.4(5) . . ?
C10_6 C8_6 C7_6 123.8(5) . . ?
C8_6 C9_6 C1_6 119.1(4) . . ?
N2_6 C9_6 C1_6 116.4(4) . . ?
N2_6 C9_6 C8_6 124.5(4) . . ?
C8_6 C10_6 H10_6 120.1 . . ?
C11_6 C10_6 C8_6 119.8(5) . . ?
C11_6 C10_6 H10_6 120.1 . . ?
C10_6 C11_6 H11_6 119.8 . . ?
C10_6 C11_6 C12_6 120.4(5) . . ?
C12_6 C11_6 H11_6 119.8 . . ?
C11_6 C12_6 H12_6 119.1 . . ?
N2_6 C12_6 C11_6 121.8(5) . . ?
N2_6 C12_6 H12_6 119.1 . . ?
C6_6 C13_6 H13A_6 109.5 . . ?
C6_6 C13_6 H13B_6 109.5 . . ?
C6_6 C13_6 H13C_6 109.5 . . ?
H13A_6 C13_6 H13B_6 109.5 . . ?
H13A_6 C13_6 H13C_6 109.5 . . ?
H13B_6 C13_6 H13C_6 109.5 . . ?
C7_6 C14_6 H14A_6 109.5 . . ?
C7_6 C14_6 H14B_6 109.5 . . ?
C7_6 C14_6 H14C_6 109.5 . . ?
H14A_6 C14_6 H14B_6 109.5 . . ?
H14A_6 C14_6 H14C_6 109.5 . . ?
H14B_6 C14_6 H14C_6 109.5 . . ?
C1_6 N1_6 Zn2 115.5(3) . . ?
C5_6 N1_6 Zn2 124.3(4) . . ?
C5_6 N1_6 C1_6 119.3(4) . . ?
C9_6 N2_6 Zn2 112.9(3) . . ?
C12_6 N2_6 Zn2 127.8(3) . . ?
C12_6 N2_6 C9_6 118.0(4) . . ?
H1A_7 C1_7 H1B_7 105.8 . . ?
Cl1_7 C1_7 H1A_7 104.9 . . ?
Cl1_7 C1_7 H1B_7 104.9 . . ?
Cl2_7 C1_7 H1A_7 104.9 . . ?
Cl2_7 C1_7 H1B_7 104.9 . . ?
Cl2_7 C1_7 Cl1_7 129(2) . . ?
C2_8 C1_8 C9_8 123.2(5) . . ?
N1_8 C1_8 C2_8 121.9(5) . . ?
N1_8 C1_8 C9_8 114.9(4) . . ?
C3_8 C2_8 C1_8 116.7(6) . . ?
C6_8 C2_8 C1_8 116.9(5) . . ?
C6_8 C2_8 C3_8 126.4(5) . . ?
C2_8 C3_8 H3_8 120.1 . . ?
C4_8 C3_8 C2_8 119.8(6) . . ?
C4_8 C3_8 H3_8 120.1 . . ?
C3_8 C4_8 H4_8 119.9 . . ?
C3_8 C4_8 C5_8 120.3(6) . . ?
C5_8 C4_8 H4_8 119.9 . . ?
C4_8 C5_8 H5_8 118.8 . . ?
N1_8 C5_8 C4_8 122.5(6) . . ?
N1_8 C5_8 H5_8 118.8 . . ?
C2_8 C6_8 Br1_8 120.0(5) . . ?
C7_8 C6_8 C2_8 121.1(5) . . ?
C7_8 C6_8 Br1_8 118.8(5) . . ?
C6_8 C7_8 H7_8 119.7 . . ?
C6_8 C7_8 C8_8 120.6(6) . . ?
C8_8 C7_8 H7_8 119.7 . . ?
C7_8 C8_8 C9_8 122.8(6) . . ?
C7_8 C8_8 Br2_8 118.9(5) . . ?
C9_8 C8_8 Br2_8 118.3(4) . . ?
C8_8 C9_8 C1_8 115.4(5) . . ?
O1_8 C9_8 C1_8 120.4(5) . . ?
O1_8 C9_8 C8_8 124.2(5) . . ?
C1_8 N1_8 Zn2 108.9(4) . . ?
C5_8 N1_8 Zn2 130.4(4) . . ?
C5_8 N1_8 C1_8 118.8(5) . . ?
C9_8 O1_8 Zn2 113.5(4) . . ?
C2_9 C1_9 C9_9 121(2) . . ?
N1_9 C1_9 C2_9 122.2(18) . . ?
N1_9 C1_9 C9_9 115.2(16) . . ?
C3_9 C2_9 C1_9 116.5(17) . . ?
C6_9 C2_9 C1_9 115.3(17) . . ?
C6_9 C2_9 C3_9 128.0(19) . . ?
C2_9 C3_9 H3_9 120.4 . . ?
C4_9 C3_9 C2_9 119(2) . . ?
C4_9 C3_9 H3_9 120.4 . . ?
C3_9 C4_9 H4_9 119.3 . . ?
C3_9 C4_9 C5_9 121(2) . . ?
C5_9 C4_9 H4_9 119.3 . . ?
C4_9 C5_9 H5_9 119.3 . . ?
N1_9 C5_9 C4_9 121(2) . . ?
N1_9 C5_9 H5_9 119.3 . . ?
C2_9 C6_9 Br1_9 120.2(15) . . ?
C7_9 C6_9 C2_9 123.9(16) . . ?
C7_9 C6_9 Br1_9 115.8(15) . . ?
C6_9 C7_9 H7_9 120.8 . . ?
C6_9 C7_9 C8_9 118.5(17) . . ?
C8_9 C7_9 H7_9 120.8 . . ?
C7_9 C8_9 C9_9 122.4(17) . . ?
C7_9 C8_9 Br2_9 118.7(15) . . ?
C9_9 C8_9 Br2_9 118.6(15) . . ?
C8_9 C9_9 C1_9 116.5(17) . . ?
O1_9 C9_9 C1_9 120.3(19) . . ?
O1_9 C9_9 C8_9 123(2) . . ?
C1_9 N1_9 Zn2 107.5(17) . . ?
C5_9 N1_9 Zn2 133(2) . . ?
C5_9 N1_9 C1_9 119(2) . . ?
C9_9 O1_9 Zn2 104(3) . . ?
C2_10 C1_10 C9_10 120(2) . . ?
N1_10 C1_10 C2_10 122(2) . . ?
N1_10 C1_10 C9_10 115.5(19) . . ?
C3_10 C2_10 C1_10 115(2) . . ?
C6_10 C2_10 C1_10 117(2) . . ?
C6_10 C2_10 C3_10 126(2) . . ?
C2_10 C3_10 H3_10 120.3 . . ?
C4_10 C3_10 C2_10 119(2) . . ?
C4_10 C3_10 H3_10 120.3 . . ?
C3_10 C4_10 H4_10 119.0 . . ?
C3_10 C4_10 C5_10 122(2) . . ?
C5_10 C4_10 H4_10 119.0 . . ?
C4_10 C5_10 H5_10 119.8 . . ?
N1_10 C5_10 C4_10 120(2) . . ?
N1_10 C5_10 H5_10 119.8 . . ?
C2_10 C6_10 Br1_10 118.6(18) . . ?
C7_10 C6_10 C2_10 122(2) . . ?
C7_10 C6_10 Br1_10 118.3(19) . . ?
C6_10 C7_10 H7_10 121.3 . . ?
C6_10 C7_10 C8_10 117.3(19) . . ?
C8_10 C7_10 H7_10 121.3 . . ?
C7_10 C8_10 C9_10 123(2) . . ?
C7_10 C8_10 Br2_10 117.2(17) . . ?
C9_10 C8_10 Br2_10 118.1(17) . . ?
C8_10 C9_10 C1_10 116.5(18) . . ?
O1_10 C9_10 C1_10 119(2) . . ?
O1_10 C9_10 C8_10 124(2) . . ?
C1_10 N1_10 Zn2 115.6(19) . . ?
C5_10 N1_10 Zn2 124(2) . . ?
C5_10 N1_10 C1_10 119(2) . . ?
C9_10 O1_10 Zn2 115(2) . . ?
H1A_11 C1_11 H1B_11 106.2 . . ?
Cl1_11 C1_11 H1A_11 105.8 . . ?
Cl1_11 C1_11 H1B_11 105.8 . . ?
Cl1_11 C1_11 Cl2_11 126(2) . . ?
Cl2_11 C1_11 H1A_11 105.8 . . ?
Cl2_11 C1_11 H1B_11 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 C2_1 C3_1 C4_1 -0.5(7) . . . . ?
C1_1 C2_1 C6_1 C7_1 -1.1(7) . . . . ?
C1_1 C2_1 C6_1 Br1_1 177.0(3) . . . . ?
C1_1 C9_1 O1_1 Zn1 -1.1(5) . . . . ?
C2_1 C1_1 C9_1 C8_1 3.3(6) . . . . ?
C2_1 C1_1 C9_1 O1_1 -176.7(4) . . . . ?
C2_1 C1_1 N1_1 Zn1 177.2(3) . . . . ?
C2_1 C1_1 N1_1 C5_1 1.8(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(7) . . . . ?
C2_1 C6_1 C7_1 C8_1 2.7(7) . . . . ?
C3_1 C2_1 C6_1 C7_1 179.7(5) . . . . ?
C3_1 C2_1 C6_1 Br1_1 -2.2(7) . . . . ?
C3_1 C4_1 C5_1 N1_1 -0.5(7) . . . . ?
C4_1 C5_1 N1_1 Zn1 -175.5(3) . . . . ?
C4_1 C5_1 N1_1 C1_1 -1.0(7) . . . . ?
C6_1 C2_1 C3_1 C4_1 178.6(5) . . . . ?
C6_1 C7_1 C8_1 C9_1 -1.1(7) . . . . ?
C6_1 C7_1 C8_1 Br2_1 177.1(4) . . . . ?
C7_1 C8_1 C9_1 C1_1 -1.8(6) . . . . ?
C7_1 C8_1 C9_1 O1_1 178.3(4) . . . . ?
C8_1 C9_1 O1_1 Zn1 178.8(3) . . . . ?
C9_1 C1_1 C2_1 C3_1 177.2(4) . . . . ?
C9_1 C1_1 C2_1 C6_1 -2.0(6) . . . . ?
C9_1 C1_1 N1_1 Zn1 -1.2(4) . . . . ?
C9_1 C1_1 N1_1 C5_1 -176.6(4) . . . . ?
Br1_1 C6_1 C7_1 C8_1 -175.4(3) . . . . ?
Br2_1 C8_1 C9_1 C1_1 180.0(3) . . . . ?
Br2_1 C8_1 C9_1 O1_1 0.0(6) . . . . ?
N1_1 C1_1 C2_1 C3_1 -1.0(6) . . . . ?
N1_1 C1_1 C2_1 C6_1 179.8(4) . . . . ?
N1_1 C1_1 C9_1 C8_1 -178.3(4) . . . . ?
N1_1 C1_1 C9_1 O1_1 1.6(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(7) . . . . ?
C1_2 C2_2 C6_2 C7_2 -1.5(7) . . . . ?
C1_2 C2_2 C6_2 Br1_2 179.7(3) . . . . ?
C1_2 C9_2 O1_2 Zn2 -5.5(5) . . . . ?
C2_2 C1_2 C9_2 C8_2 2.9(7) . . . . ?
C2_2 C1_2 C9_2 O1_2 -176.6(4) . . . . ?
C2_2 C1_2 N1_2 Zn2 -179.7(3) . . . . ?
C2_2 C1_2 N1_2 C5_2 2.4(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.2(8) . . . . ?
C2_2 C6_2 C7_2 C8_2 2.1(8) . . . . ?
C3_2 C2_2 C6_2 C7_2 178.7(5) . . . . ?
C3_2 C2_2 C6_2 Br1_2 -0.1(7) . . . . ?
C3_2 C4_2 C5_2 N1_2 -0.7(8) . . . . ?
C4_2 C5_2 N1_2 Zn2 -178.5(4) . . . . ?
C4_2 C5_2 N1_2 C1_2 -1.1(7) . . . . ?
C6_2 C2_2 C3_2 C4_2 179.9(5) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.1(8) . . . . ?
C6_2 C7_2 C8_2 Br2_2 179.9(4) . . . . ?
C7_2 C8_2 C9_2 C1_2 -2.3(7) . . . . ?
C7_2 C8_2 C9_2 O1_2 177.2(5) . . . . ?
C8_2 C9_2 O1_2 Zn2 175.0(4) . . . . ?
C9_2 C1_2 C2_2 C3_2 178.7(4) . . . . ?
C9_2 C1_2 C2_2 C6_2 -1.2(7) . . . . ?
C9_2 C1_2 N1_2 Zn2 -0.2(5) . . . . ?
C9_2 C1_2 N1_2 C5_2 -178.1(4) . . . . ?
Br1_2 C6_2 C7_2 C8_2 -179.1(4) . . . . ?
Br2_2 C8_2 C9_2 C1_2 177.7(3) . . . . ?
Br2_2 C8_2 C9_2 O1_2 -2.8(7) . . . . ?
N1_2 C1_2 C2_2 C3_2 -1.8(7) . . . . ?
N1_2 C1_2 C2_2 C6_2 178.3(4) . . . . ?
N1_2 C1_2 C9_2 C8_2 -176.6(4) . . . . ?
N1_2 C1_2 C9_2 O1_2 3.9(6) . . . . ?
C1_4 C5_4 C9_4 C8_4 -0.7(7) . . . . ?
C1_4 C5_4 C9_4 Br2_4 -178.8(3) . . . . ?
C1_4 C6_4 C7_4 C8_4 0.0(7) . . . . ?
C1_4 C6_4 C7_4 Br1_4 179.6(3) . . . . ?
C1_4 C6_4 O1_4 Zn1 2.6(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.4(7) . . . . ?
C3_4 C2_4 N1_4 Zn1 178.5(3) . . . . ?
C3_4 C2_4 N1_4 C1_4 -0.4(7) . . . . ?
C3_4 C4_4 C5_4 C1_4 -3.1(7) . . . . ?
C3_4 C4_4 C5_4 C9_4 179.1(5) . . . . ?
C4_4 C5_4 C9_4 C8_4 177.1(5) . . . . ?
C4_4 C5_4 C9_4 Br2_4 -1.0(7) . . . . ?
C5_4 C1_4 C6_4 C7_4 -0.9(7) . . . . ?
C5_4 C1_4 C6_4 O1_4 178.6(4) . . . . ?
C5_4 C1_4 N1_4 Zn1 179.5(3) . . . . ?
C5_4 C1_4 N1_4 C2_4 -1.4(6) . . . . ?
C6_4 C1_4 C5_4 C4_4 -176.8(4) . . . . ?
C6_4 C1_4 C5_4 C9_4 1.2(7) . . . . ?
C6_4 C1_4 N1_4 Zn1 -0.6(5) . . . . ?
C6_4 C1_4 N1_4 C2_4 178.5(4) . . . . ?
C6_4 C7_4 C8_4 C9_4 0.5(9) . . . . ?
C7_4 C6_4 O1_4 Zn1 -178.0(4) . . . . ?
C7_4 C8_4 C9_4 C5_4 -0.1(8) . . . . ?
C7_4 C8_4 C9_4 Br2_4 178.0(4) . . . . ?
Br1_4 C7_4 C8_4 C9_4 -179.1(4) . . . . ?
N1_4 C1_4 C5_4 C4_4 3.2(6) . . . . ?
N1_4 C1_4 C5_4 C9_4 -178.9(4) . . . . ?
N1_4 C1_4 C6_4 C7_4 179.2(4) . . . . ?
N1_4 C1_4 C6_4 O1_4 -1.4(6) . . . . ?
N1_4 C2_4 C3_4 C4_4 0.4(7) . . . . ?
O1_4 C6_4 C7_4 C8_4 -179.4(5) . . . . ?
O1_4 C6_4 C7_4 Br1_4 0.1(7) . . . . ?
C1_5 C5_5 C6_5 C7_5 0.7(7) . . . . ?
C1_5 C5_5 C6_5 C13_5 179.4(5) . . . . ?
C1_5 C9_5 N2_5 Zn1 5.6(5) . . . . ?
C1_5 C9_5 N2_5 C12_5 -179.5(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.0(8) . . . . ?
C3_5 C2_5 N1_5 Zn1 -174.2(4) . . . . ?
C3_5 C2_5 N1_5 C1_5 0.2(7) . . . . ?
C3_5 C4_5 C5_5 C1_5 -0.9(7) . . . . ?
C3_5 C4_5 C5_5 C6_5 176.5(5) . . . . ?
C4_5 C5_5 C6_5 C7_5 -176.6(5) . . . . ?
C4_5 C5_5 C6_5 C13_5 2.2(7) . . . . ?
C5_5 C1_5 C9_5 C8_5 -1.6(6) . . . . ?
C5_5 C1_5 C9_5 N2_5 180.0(4) . . . . ?
C5_5 C1_5 N1_5 Zn1 174.9(3) . . . . ?
C5_5 C1_5 N1_5 C2_5 -0.1(7) . . . . ?
C5_5 C6_5 C7_5 C8_5 -3.5(7) . . . . ?
C5_5 C6_5 C7_5 C14_5 175.4(5) . . . . ?
C6_5 C7_5 C8_5 C9_5 3.7(7) . . . . ?
C6_5 C7_5 C8_5 C10_5 -175.3(5) . . . . ?
C7_5 C8_5 C9_5 C1_5 -1.1(7) . . . . ?
C7_5 C8_5 C9_5 N2_5 177.2(4) . . . . ?
C7_5 C8_5 C10_5 C11_5 -178.5(5) . . . . ?
C8_5 C9_5 N2_5 Zn1 -172.8(3) . . . . ?
C8_5 C9_5 N2_5 C12_5 2.1(7) . . . . ?
C8_5 C10_5 C11_5 C12_5 0.2(8) . . . . ?
C9_5 C1_5 C5_5 C4_5 179.4(4) . . . . ?
C9_5 C1_5 C5_5 C6_5 1.8(7) . . . . ?
C9_5 C1_5 N1_5 Zn1 -4.1(5) . . . . ?
C9_5 C1_5 N1_5 C2_5 -179.0(4) . . . . ?
C9_5 C8_5 C10_5 C11_5 2.4(7) . . . . ?
C10_5 C8_5 C9_5 C1_5 178.0(4) . . . . ?
C10_5 C8_5 C9_5 N2_5 -3.7(7) . . . . ?
C10_5 C11_5 C12_5 N2_5 -2.0(8) . . . . ?
C11_5 C12_5 N2_5 Zn1 175.1(4) . . . . ?
C11_5 C12_5 N2_5 C9_5 0.9(7) . . . . ?
C13_5 C6_5 C7_5 C8_5 177.9(5) . . . . ?
C13_5 C6_5 C7_5 C14_5 -3.2(8) . . . . ?
C14_5 C7_5 C8_5 C9_5 -175.3(4) . . . . ?
C14_5 C7_5 C8_5 C10_5 5.7(7) . . . . ?
N1_5 C1_5 C5_5 C4_5 0.4(7) . . . . ?
N1_5 C1_5 C5_5 C6_5 -177.1(4) . . . . ?
N1_5 C1_5 C9_5 C8_5 177.4(4) . . . . ?
N1_5 C1_5 C9_5 N2_5 -1.0(6) . . . . ?
N1_5 C2_5 C3_5 C4_5 -0.6(8) . . . . ?
C1_6 C2_6 C3_6 C4_6 2.3(6) . . . . ?
C1_6 C2_6 C6_6 C7_6 4.9(7) . . . . ?
C1_6 C2_6 C6_6 C13_6 -175.2(5) . . . . ?
C1_6 C9_6 N2_6 Zn2 -15.7(5) . . . . ?
C1_6 C9_6 N2_6 C12_6 176.3(4) . . . . ?
C2_6 C1_6 C9_6 C8_6 3.2(6) . . . . ?
C2_6 C1_6 C9_6 N2_6 -177.4(4) . . . . ?
C2_6 C1_6 N1_6 Zn2 -166.5(3) . . . . ?
C2_6 C1_6 N1_6 C5_6 2.8(7) . . . . ?
C2_6 C3_6 C4_6 C5_6 1.5(7) . . . . ?
C2_6 C6_6 C7_6 C8_6 1.4(8) . . . . ?
C2_6 C6_6 C7_6 C14_6 -179.0(5) . . . . ?
C3_6 C2_6 C6_6 C7_6 -175.6(5) . . . . ?
C3_6 C2_6 C6_6 C13_6 4.3(7) . . . . ?
C3_6 C4_6 C5_6 N1_6 -3.5(7) . . . . ?
C4_6 C5_6 N1_6 Zn2 169.7(3) . . . . ?
C4_6 C5_6 N1_6 C1_6 1.3(7) . . . . ?
C6_6 C2_6 C3_6 C4_6 -177.2(5) . . . . ?
C6_6 C7_6 C8_6 C9_6 -5.3(8) . . . . ?
C6_6 C7_6 C8_6 C10_6 174.3(5) . . . . ?
C7_6 C8_6 C9_6 C1_6 3.0(7) . . . . ?
C7_6 C8_6 C9_6 N2_6 -176.3(5) . . . . ?
C7_6 C8_6 C10_6 C11_6 180.0(5) . . . . ?
C8_6 C9_6 N2_6 Zn2 163.7(4) . . . . ?
C8_6 C9_6 N2_6 C12_6 -4.3(7) . . . . ?
C8_6 C10_6 C11_6 C12_6 -2.7(8) . . . . ?
C9_6 C1_6 C2_6 C3_6 173.3(4) . . . . ?
C9_6 C1_6 C2_6 C6_6 -7.2(7) . . . . ?
C9_6 C1_6 N1_6 Zn2 15.5(5) . . . . ?
C9_6 C1_6 N1_6 C5_6 -175.1(4) . . . . ?
C9_6 C8_6 C10_6 C11_6 -0.4(7) . . . . ?
C10_6 C8_6 C9_6 C1_6 -176.7(4) . . . . ?
C10_6 C8_6 C9_6 N2_6 4.0(7) . . . . ?
C10_6 C11_6 C12_6 N2_6 2.5(8) . . . . ?
C11_6 C12_6 N2_6 Zn2 -165.1(4) . . . . ?
C11_6 C12_6 N2_6 C9_6 0.9(7) . . . . ?
C13_6 C6_6 C7_6 C8_6 -178.6(5) . . . . ?
C13_6 C6_6 C7_6 C14_6 1.1(9) . . . . ?
C14_6 C7_6 C8_6 C9_6 175.0(5) . . . . ?
C14_6 C7_6 C8_6 C10_6 -5.4(8) . . . . ?
N1_6 C1_6 C2_6 C3_6 -4.6(6) . . . . ?
N1_6 C1_6 C2_6 C6_6 174.9(4) . . . . ?
N1_6 C1_6 C9_6 C8_6 -178.7(4) . . . . ?
N1_6 C1_6 C9_6 N2_6 0.7(6) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.1(10) . . . . ?
C1_8 C2_8 C6_8 C7_8 3.3(12) . . . . ?
C1_8 C2_8 C6_8 Br1_8 -179.2(6) . . . . ?
C1_8 C9_8 O1_8 Zn2 -14.1(12) . . . . ?
C2_8 C1_8 C9_8 C8_8 0.3(13) . . . . ?
C2_8 C1_8 C9_8 O1_8 178.1(9) . . . . ?
C2_8 C1_8 N1_8 Zn2 -164.5(6) . . . . ?
C2_8 C1_8 N1_8 C5_8 1.6(11) . . . . ?
C2_8 C3_8 C4_8 C5_8 2.0(10) . . . . ?
C2_8 C6_8 C7_8 C8_8 -0.4(13) . . . . ?
C3_8 C2_8 C6_8 C7_8 -177.9(7) . . . . ?
C3_8 C2_8 C6_8 Br1_8 -0.4(11) . . . . ?
C3_8 C4_8 C5_8 N1_8 -2.2(11) . . . . ?
C4_8 C5_8 N1_8 Zn2 163.0(6) . . . . ?
C4_8 C5_8 N1_8 C1_8 0.4(11) . . . . ?
C6_8 C2_8 C3_8 C4_8 -178.9(7) . . . . ?
C6_8 C7_8 C8_8 C9_8 -2.8(14) . . . . ?
C6_8 C7_8 C8_8 Br2_8 178.6(7) . . . . ?
C7_8 C8_8 C9_8 C1_8 2.8(14) . . . . ?
C7_8 C8_8 C9_8 O1_8 -174.9(10) . . . . ?
C8_8 C9_8 O1_8 Zn2 163.5(8) . . . . ?
C9_8 C1_8 C2_8 C3_8 177.8(8) . . . . ?
C9_8 C1_8 C2_8 C6_8 -3.3(12) . . . . ?
C9_8 C1_8 N1_8 Zn2 15.9(9) . . . . ?
C9_8 C1_8 N1_8 C5_8 -178.0(8) . . . . ?
Br1_8 C6_8 C7_8 C8_8 -178.0(7) . . . . ?
Br2_8 C8_8 C9_8 C1_8 -178.6(7) . . . . ?
Br2_8 C8_8 C9_8 O1_8 3.7(14) . . . . ?
N1_8 C1_8 C2_8 C3_8 -1.8(11) . . . . ?
N1_8 C1_8 C2_8 C6_8 177.2(8) . . . . ?
N1_8 C1_8 C9_8 C8_8 179.9(8) . . . . ?
N1_8 C1_8 C9_8 O1_8 -2.4(13) . . . . ?
C1_9 C2_9 C3_9 C4_9 0(8) . . . . ?
C1_9 C2_9 C6_9 C7_9 6(8) . . . . ?
C1_9 C2_9 C6_9 Br1_9 -171(4) . . . . ?
C1_9 C9_9 O1_9 Zn2 -27(9) . . . . ?
C2_9 C1_9 C9_9 C8_9 17(10) . . . . ?
C2_9 C1_9 C9_9 O1_9 -159(7) . . . . ?
C2_9 C1_9 N1_9 Zn2 -176(5) . . . . ?
C2_9 C1_9 N1_9 C5_9 -4(10) . . . . ?
C2_9 C3_9 C4_9 C5_9 -3(8) . . . . ?
C2_9 C6_9 C7_9 C8_9 0(9) . . . . ?
C3_9 C2_9 C6_9 C7_9 -179(6) . . . . ?
C3_9 C2_9 C6_9 Br1_9 4(8) . . . . ?
C3_9 C4_9 C5_9 N1_9 3(9) . . . . ?
C4_9 C5_9 N1_9 Zn2 171(5) . . . . ?
C4_9 C5_9 N1_9 C1_9 1(10) . . . . ?
C6_9 C2_9 C3_9 C4_9 -174(5) . . . . ?
C6_9 C7_9 C8_9 C9_9 2(11) . . . . ?
C6_9 C7_9 C8_9 Br2_9 176(5) . . . . ?
C7_9 C8_9 C9_9 C1_9 -10(11) . . . . ?
C7_9 C8_9 C9_9 O1_9 166(8) . . . . ?
C8_9 C9_9 O1_9 Zn2 157(7) . . . . ?
C9_9 C1_9 C2_9 C3_9 170(6) . . . . ?
C9_9 C1_9 C2_9 C6_9 -15(9) . . . . ?
C9_9 C1_9 N1_9 Zn2 16(8) . . . . ?
C9_9 C1_9 N1_9 C5_9 -171(7) . . . . ?
Br1_9 C6_9 C7_9 C8_9 177(5) . . . . ?
Br2_9 C8_9 C9_9 C1_9 175(6) . . . . ?
Br2_9 C8_9 C9_9 O1_9 -8(11) . . . . ?
N1_9 C1_9 C2_9 C3_9 3(9) . . . . ?
N1_9 C1_9 C2_9 C6_9 178(6) . . . . ?
N1_9 C1_9 C9_9 C8_9 -175(7) . . . . ?
N1_9 C1_9 C9_9 O1_9 8(11) . . . . ?
C1_10 C2_10 C3_10 C4_10 8(12) . . . . ?
C1_10 C2_10 C6_10 C7_10 -4(14) . . . . ?
C1_10 C2_10 C6_10 Br1_10 165(7) . . . . ?
C1_10 C9_10 O1_10 Zn2 -1(11) . . . . ?
C2_10 C1_10 C9_10 C8_10 -12(11) . . . . ?
C2_10 C1_10 C9_10 O1_10 172(8) . . . . ?
C2_10 C1_10 N1_10 Zn2 -175(6) . . . . ?
C2_10 C1_10 N1_10 C5_10 15(12) . . . . ?
C2_10 C3_10 C4_10 C5_10 2(15) . . . . ?
C2_10 C6_10 C7_10 C8_10 -13(15) . . . . ?
C3_10 C2_10 C6_10 C7_10 -168(10) . . . . ?
C3_10 C2_10 C6_10 Br1_10 1(14) . . . . ?
C3_10 C4_10 C5_10 N1_10 -4(16) . . . . ?
C4_10 C5_10 N1_10 Zn2 -173(7) . . . . ?
C4_10 C5_10 N1_10 C1_10 -5(13) . . . . ?
C6_10 C2_10 C3_10 C4_10 173(10) . . . . ?
C6_10 C7_10 C8_10 C9_10 18(13) . . . . ?
C6_10 C7_10 C8_10 Br2_10 -176(8) . . . . ?
C7_10 C8_10 C9_10 C1_10 -5(12) . . . . ?
C7_10 C8_10 C9_10 O1_10 171(9) . . . . ?
C8_10 C9_10 O1_10 Zn2 -177(7) . . . . ?
C9_10 C1_10 C2_10 C3_10 -177(8) . . . . ?
C9_10 C1_10 C2_10 C6_10 16(11) . . . . ?
C9_10 C1_10 N1_10 Zn2 -14(9) . . . . ?
C9_10 C1_10 N1_10 C5_10 177(8) . . . . ?
Br1_10 C6_10 C7_10 C8_10 178(7) . . . . ?
Br2_10 C8_10 C9_10 C1_10 -171(6) . . . . ?
Br2_10 C8_10 C9_10 O1_10 5(12) . . . . ?
N1_10 C1_10 C2_10 C3_10 -17(10) . . . . ?
N1_10 C1_10 C2_10 C6_10 177(9) . . . . ?
N1_10 C1_10 C9_10 C8_10 -174(8) . . . . ?
N1_10 C1_10 C9_10 O1_10 10(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1124_17_0ma
_database_code_depnum_ccdc_archive 'CCDC 2233906'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C30 H20 Cl2 I2 N4 O4 Zn), 2(H O0.50)'
_chemical_formula_sum            'C120 H82 Cl8 I8 N16 O17 Zn4'
_chemical_formula_weight         3580.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.6601(6)
_cell_length_b                   16.0154(6)
_cell_length_c                   10.7225(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4049(12)
_cell_angle_gamma                90.00
_cell_volume                     3103.67(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0804 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.3587.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43747
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4395
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+4.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1W(0.25) H1WB(0.25) H1WA(0.25)
 Fixed Uiso: H3(0.046) H12(0.055) H20(0.055) H8(0.05) H30A(0.086) H30B(0.086)
 H30C(0.086) H28(0.043) H25(0.043) H27(0.044) H7(0.047) H19(0.05) H16(0.05)
 H9(0.05) H29A(0.081) H29B(0.081) H29C(0.081) H18(0.06) H17(0.059) H22(0.045)
 H1WB(0.382) H1WA(0.382)
 Fixed X: H3(0.6102) H12(0.069) H20(0.0884) H8(0.4325) H30A(0.2719)
 H30B(0.284) H30C(0.3478) H28(0.331) H25(0.2081) H27(0.329) H7(0.3273)
 H19(0.1654) H16(0.3463) H9(0.5432) H29A(0.0213) H29B(0.0128) H29C(0.0922)
 H18(0.2242) H17(0.3193) H22(0.1379) O1W(0) H1WB(0.0351) H1WA(0.0228)
 Fixed Y: H3(0.3361) H12(0.6681) H20(0.4421) H8(0.4326) H30A(-0.0175) H30B(-
 0.0891) H30C(-0.0219) H28(0.2569) H25(0.1283) H27(0.113) H7(0.4495)
 H19(0.4874) H16(0.5603) H9(0.3905) H29A(0.1849) H29B(0.1991) H29C(0.1777)
 H18(0.7641) H17(0.7007) H22(0.2035) O1W(0) H1WB(-0.0323) H1WA(0.0415)
 Fixed Z: H3(0.8219) H12(0.2543) H20(0.8562) H8(0.2402) H30A(0.4196)
 H30B(0.5269) H30C(0.5291) H28(0.4369) H25(0.7042) H27(0.4381) H7(0.318)
 H19(0.732) H16(0.7707) H9(0.3784) H29A(0.8316) H29B(0.975) H29C(0.9512)
 H18(0.6443) H17(0.7949) H22(0.7805) O1W(1) H1WB(1.0466) H1WA(0.9783)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.50411(2) 0.35290(3) 0.99630(3) 0.04499(13) Uani 1 1 d . . .
I2 I 0.07156(2) 0.48782(3) 0.15952(4) 0.04902(14) Uani 1 1 d . . .
Zn1 Zn 0.28037(3) 0.41099(4) 0.58122(5) 0.03238(16) Uani 1 1 d . . .
Cl1 Cl 0.65193(8) 0.35224(9) 0.59380(16) 0.0509(4) Uani 1 1 d . . .
Cl2 Cl 0.11420(11) 0.79932(10) 0.4261(2) 0.0696(5) Uani 1 1 d . . .
O2 O 0.20050(19) 0.4451(2) 0.4133(3) 0.0362(8) Uani 1 1 d . . .
N1 N 0.3728(2) 0.4178(3) 0.4974(4) 0.0334(9) Uani 1 1 d . . .
O3 O 0.0596(2) 0.2950(3) 0.9067(4) 0.0492(10) Uani 1 1 d . . .
O1 O 0.37127(19) 0.3976(2) 0.7444(3) 0.0356(8) Uani 1 1 d . . .
N3 N 0.1998(2) 0.3770(3) 0.6886(4) 0.0356(10) Uani 1 1 d . . .
C11 C 0.1263(3) 0.5603(4) 0.3165(5) 0.0401(12) Uani 1 1 d . . .
C2 C 0.5006(3) 0.3653(3) 0.8012(5) 0.0367(11) Uani 1 1 d . . .
O4 O 0.2637(2) 0.0219(2) 0.5894(4) 0.0469(10) Uani 1 1 d . . .
C10 C 0.1801(3) 0.5216(3) 0.4124(5) 0.0338(11) Uani 1 1 d . . .
N4 N 0.2694(2) 0.2789(3) 0.5569(4) 0.0325(9) Uani 1 1 d . . .
C3 C 0.5663(3) 0.3525(3) 0.7607(5) 0.0382(12) Uani 1 1 d . . .
H3 H 0.6102 0.3361 0.8219 0.046 Uiso 1 1 calc R . .
C12 C 0.1066(3) 0.6450(4) 0.3220(6) 0.0459(14) Uani 1 1 d . . .
H12 H 0.0690 0.6681 0.2543 0.055 Uiso 1 1 calc R . .
C20 C 0.1140(3) 0.4027(4) 0.8173(5) 0.0455(14) Uani 1 1 d . . .
H20 H 0.0884 0.4421 0.8562 0.055 Uiso 1 1 calc R . .
N2 N 0.2698(2) 0.5404(3) 0.6120(4) 0.0327(9) Uani 1 1 d . . .
C6 C 0.4378(3) 0.3955(3) 0.5823(5) 0.0314(10) Uani 1 1 d . . .
C14 C 0.1964(3) 0.6621(3) 0.5267(6) 0.0420(13) Uani 1 1 d . . .
C15 C 0.2158(3) 0.5768(3) 0.5191(5) 0.0348(11) Uani 1 1 d . . .
C8 C 0.4351(3) 0.4225(3) 0.3285(5) 0.0414(13) Uani 1 1 d . . .
H8 H 0.4325 0.4326 0.2402 0.050 Uiso 1 1 calc R . .
C30 C 0.2942(4) -0.0306(4) 0.5102(6) 0.0572(16) Uani 1 1 d . . .
H30A H 0.2719 -0.0175 0.4196 0.086 Uiso 1 1 calc R . .
H30B H 0.2840 -0.0891 0.5269 0.086 Uiso 1 1 calc R . .
H30C H 0.3478 -0.0219 0.5291 0.086 Uiso 1 1 calc R . .
C4 C 0.5677(3) 0.3631(3) 0.6359(6) 0.0401(12) Uani 1 1 d . . .
C1 C 0.4335(3) 0.3863(3) 0.7155(5) 0.0313(10) Uani 1 1 d . . .
C28 C 0.3042(3) 0.2300(3) 0.4900(5) 0.0355(11) Uani 1 1 d . . .
H28 H 0.3310 0.2569 0.4369 0.043 Uiso 1 1 calc R . .
C24 C 0.2325(3) 0.2392(3) 0.6354(5) 0.0334(11) Uani 1 1 d . . .
C25 C 0.2324(3) 0.1540(3) 0.6463(5) 0.0362(11) Uani 1 1 d . . .
H25 H 0.2081 0.1283 0.7042 0.043 Uiso 1 1 calc R . .
C21 C 0.1050(3) 0.3176(4) 0.8335(5) 0.0402(12) Uani 1 1 d . . .
C27 C 0.3046(3) 0.1441(3) 0.4910(5) 0.0369(12) Uani 1 1 d . . .
H27 H 0.3290 0.1130 0.4381 0.044 Uiso 1 1 calc R . .
C7 C 0.3722(3) 0.4321(3) 0.3756(5) 0.0388(12) Uani 1 1 d . . .
H7 H 0.3273 0.4495 0.3180 0.047 Uiso 1 1 calc R . .
C23 C 0.1901(3) 0.2949(3) 0.7025(5) 0.0337(11) Uani 1 1 d . . .
C19 C 0.1607(3) 0.4291(4) 0.7440(5) 0.0413(13) Uani 1 1 d . . .
H19 H 0.1654 0.4874 0.7320 0.050 Uiso 1 1 calc R . .
C16 C 0.3071(3) 0.5858(3) 0.7086(5) 0.0416(13) Uani 1 1 d . . .
H16 H 0.3463 0.5603 0.7707 0.050 Uiso 1 1 calc R . .
C13 C 0.1406(3) 0.6943(3) 0.4233(6) 0.0470(14) Uani 1 1 d . . .
C9 C 0.5005(3) 0.3985(3) 0.4103(5) 0.0415(12) Uani 1 1 d . . .
H9 H 0.5432 0.3905 0.3784 0.050 Uiso 1 1 calc R . .
C5 C 0.5045(3) 0.3857(3) 0.5419(5) 0.0366(11) Uani 1 1 d . . .
C29 C 0.0453(3) 0.2071(4) 0.9169(6) 0.0537(16) Uani 1 1 d . . .
H29A H 0.0213 0.1849 0.8316 0.081 Uiso 1 1 calc R . .
H29B H 0.0128 0.1991 0.9750 0.081 Uiso 1 1 calc R . .
H29C H 0.0922 0.1777 0.9512 0.081 Uiso 1 1 calc R . .
C18 C 0.2361(3) 0.7073(4) 0.6340(6) 0.0499(15) Uani 1 1 d . . .
H18 H 0.2242 0.7641 0.6443 0.060 Uiso 1 1 calc R . .
C17 C 0.2915(4) 0.6699(4) 0.7234(6) 0.0492(15) Uani 1 1 d . . .
H17 H 0.3193 0.7007 0.7949 0.059 Uiso 1 1 calc R . .
C22 C 0.1434(3) 0.2621(4) 0.7733(5) 0.0375(12) Uani 1 1 d . . .
H22 H 0.1379 0.2035 0.7805 0.045 Uiso 1 1 calc R . .
C26 C 0.2681(3) 0.1046(3) 0.5725(5) 0.0372(12) Uani 1 1 d . . .
O1W O 0.0000 0.0000 1.0000 0.25(2) Uani 0.50 2 d SPU . .
H1WB H 0.0351 -0.0323 1.0466 0.382 Uiso 0.25 1 d PR . .
H1WA H 0.0228 0.0415 0.9783 0.382 Uiso 0.25 1 d PR . .


_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
I1 C2 2.086(5) . ?
I2 C11 2.090(5) . ?
Zn1 O2 2.104(3) . ?
Zn1 N1 2.138(4) . ?
Zn1 O1 2.123(3) . ?
Zn1 N3 2.179(4) . ?
Zn1 N4 2.135(4) . ?
Zn1 N2 2.116(4) . ?
Cl1 C4 1.749(5) . ?
Cl2 C13 1.755(6) . ?
O2 C10 1.282(6) . ?
N1 C6 1.370(6) . ?
N1 C7 1.323(7) . ?
O3 C21 1.340(6) . ?
O3 C29 1.442(8) . ?
O1 C1 1.287(6) . ?
N3 C23 1.341(7) . ?
N3 C19 1.339(7) . ?
C11 C10 1.392(7) . ?
C11 C12 1.411(8) . ?
C2 C3 1.414(8) . ?
C2 C1 1.397(7) . ?
O4 C30 1.412(7) . ?
O4 C26 1.343(7) . ?
C10 C15 1.467(7) . ?
N4 C28 1.335(7) . ?
N4 C24 1.370(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(9) . ?
C20 C19 1.377(8) . ?
N2 C15 1.359(6) . ?
N2 C16 1.314(7) . ?
C6 C1 1.457(7) . ?
C6 C5 1.425(7) . ?
C14 C15 1.421(8) . ?
C14 C13 1.416(8) . ?
C14 C18 1.404(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(8) . ?
C8 C9 1.370(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 C5 1.395(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(8) . ?
C24 C25 1.370(7) . ?
C24 C23 1.491(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(8) . ?
C21 C22 1.395(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(8) . ?
C7 H7 0.9500 . ?
C23 C22 1.392(7) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.395(8) . ?
C9 H9 0.9500 . ?
C9 C5 1.410(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.361(8) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
O1W H1WB 0.8852 . ?
O1W H1WA 0.8514 . ?

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 N1 95.79(15) . . ?
O2 Zn1 O1 169.13(14) . . ?
O2 Zn1 N3 94.71(15) . . ?
O2 Zn1 N4 97.29(14) . . ?
O2 Zn1 N2 78.76(15) . . ?
N1 Zn1 N3 166.12(16) . . ?
O1 Zn1 N1 77.81(15) . . ?
O1 Zn1 N3 93.11(15) . . ?
O1 Zn1 N4 91.91(14) . . ?
N4 Zn1 N1 93.57(16) . . ?
N4 Zn1 N3 76.08(16) . . ?
N2 Zn1 N1 97.59(16) . . ?
N2 Zn1 O1 93.26(15) . . ?
N2 Zn1 N3 93.35(16) . . ?
N2 Zn1 N4 168.48(16) . . ?
C10 O2 Zn1 113.6(3) . . ?
C6 N1 Zn1 112.3(3) . . ?
C7 N1 Zn1 127.9(4) . . ?
C7 N1 C6 119.4(4) . . ?
C21 O3 C29 117.6(5) . . ?
C1 O1 Zn1 113.5(3) . . ?
C23 N3 Zn1 115.7(3) . . ?
C19 N3 Zn1 127.0(4) . . ?
C19 N3 C23 117.3(5) . . ?
C10 C11 I2 117.8(4) . . ?
C10 C11 C12 123.0(5) . . ?
C12 C11 I2 119.2(4) . . ?
C3 C2 I1 118.7(4) . . ?
C1 C2 I1 118.8(4) . . ?
C1 C2 C3 122.4(5) . . ?
C26 O4 C30 117.4(5) . . ?
O2 C10 C11 126.1(5) . . ?
O2 C10 C15 119.6(4) . . ?
C11 C10 C15 114.4(5) . . ?
C28 N4 Zn1 127.0(3) . . ?
C28 N4 C24 116.4(4) . . ?
C24 N4 Zn1 115.6(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(5) . . ?
C15 N2 Zn1 112.7(3) . . ?
C16 N2 Zn1 127.8(4) . . ?
C16 N2 C15 119.4(5) . . ?
N1 C6 C1 115.0(4) . . ?
N1 C6 C5 121.5(5) . . ?
C5 C6 C1 123.5(4) . . ?
C13 C14 C15 116.9(5) . . ?
C18 C14 C15 116.9(5) . . ?
C18 C14 C13 126.1(5) . . ?
N2 C15 C10 115.0(5) . . ?
N2 C15 C14 121.5(5) . . ?
C14 C15 C10 123.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 Cl1 118.8(4) . . ?
C3 C4 C5 121.7(5) . . ?
C5 C4 Cl1 119.5(4) . . ?
O1 C1 C2 126.1(5) . . ?
O1 C1 C6 119.6(4) . . ?
C2 C1 C6 114.2(4) . . ?
N4 C28 H28 117.1 . . ?
N4 C28 C27 125.8(5) . . ?
C27 C28 H28 117.1 . . ?
N4 C24 C23 115.3(5) . . ?
C25 C24 N4 121.7(5) . . ?
C25 C24 C23 123.0(5) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
O3 C21 C20 116.8(5) . . ?
O3 C21 C22 124.8(5) . . ?
C20 C21 C22 118.3(5) . . ?
C28 C27 H27 121.4 . . ?
C28 C27 C26 117.2(5) . . ?
C26 C27 H27 121.4 . . ?
N1 C7 C8 122.4(5) . . ?
N1 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
N3 C23 C24 115.6(4) . . ?
N3 C23 C22 123.4(5) . . ?
C22 C23 C24 121.0(5) . . ?
N3 C19 C20 123.6(6) . . ?
N3 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C17 122.6(5) . . ?
C17 C16 H16 118.7 . . ?
C12 C13 Cl2 119.4(4) . . ?
C12 C13 C14 121.2(5) . . ?
C14 C13 Cl2 119.4(5) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C5 119.9(5) . . ?
C5 C9 H9 120.1 . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C9 125.8(5) . . ?
C9 C5 C6 117.1(5) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C18 H18 119.9 . . ?
C17 C18 C14 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
O4 C26 C25 115.3(5) . . ?
O4 C26 C27 126.2(5) . . ?
C27 C26 C25 118.5(5) . . ?
H1WB O1W H1WA 105.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C2 C3 C4 -177.2(4) . . . . ?
I1 C2 C1 O1 -1.4(7) . . . . ?
I1 C2 C1 C6 178.4(3) . . . . ?
I2 C11 C10 O2 1.0(7) . . . . ?
I2 C11 C10 C15 -179.9(3) . . . . ?
I2 C11 C12 C13 179.5(5) . . . . ?
Zn1 O2 C10 C11 -177.4(4) . . . . ?
Zn1 O2 C10 C15 3.6(6) . . . . ?
Zn1 N1 C6 C1 -10.2(5) . . . . ?
Zn1 N1 C6 C5 172.1(4) . . . . ?
Zn1 N1 C7 C8 -170.0(4) . . . . ?
Zn1 O1 C1 C2 -171.5(4) . . . . ?
Zn1 O1 C1 C6 8.7(6) . . . . ?
Zn1 N3 C23 C24 -3.6(5) . . . . ?
Zn1 N3 C23 C22 176.9(4) . . . . ?
Zn1 N3 C19 C20 -175.8(4) . . . . ?
Zn1 N4 C28 C27 169.8(4) . . . . ?
Zn1 N4 C24 C25 -168.5(4) . . . . ?
Zn1 N4 C24 C23 14.2(5) . . . . ?
Zn1 N2 C15 C10 -4.5(5) . . . . ?
Zn1 N2 C15 C14 175.6(4) . . . . ?
Zn1 N2 C16 C17 -175.3(4) . . . . ?
Cl1 C4 C5 C6 -178.6(4) . . . . ?
Cl1 C4 C5 C9 2.3(8) . . . . ?
O2 Zn1 N1 C6 -177.8(3) . . . . ?
O2 Zn1 N1 C7 -5.1(4) . . . . ?
O2 Zn1 O1 C1 -65.3(8) . . . . ?
O2 Zn1 N3 C23 104.7(4) . . . . ?
O2 Zn1 N3 C19 -76.9(4) . . . . ?
O2 Zn1 N4 C28 86.5(4) . . . . ?
O2 Zn1 N4 C24 -105.1(3) . . . . ?
O2 Zn1 N2 C15 4.8(3) . . . . ?
O2 Zn1 N2 C16 -176.9(5) . . . . ?
O2 C10 C15 N2 0.7(7) . . . . ?
O2 C10 C15 C14 -179.5(5) . . . . ?
N1 Zn1 O2 C10 -101.1(3) . . . . ?
N1 Zn1 O1 C1 -10.7(3) . . . . ?
N1 Zn1 N3 C23 -34.3(9) . . . . ?
N1 Zn1 N3 C19 144.1(6) . . . . ?
N1 Zn1 N4 C28 -9.8(4) . . . . ?
N1 Zn1 N4 C24 158.5(3) . . . . ?
N1 Zn1 N2 C15 99.3(3) . . . . ?
N1 Zn1 N2 C16 -82.4(5) . . . . ?
N1 C6 C1 O1 1.1(7) . . . . ?
N1 C6 C1 C2 -178.7(4) . . . . ?
N1 C6 C5 C4 179.8(5) . . . . ?
N1 C6 C5 C9 -1.0(7) . . . . ?
O3 C21 C22 C23 -178.5(5) . . . . ?
O1 Zn1 O2 C10 -47.8(9) . . . . ?
O1 Zn1 N1 C6 11.1(3) . . . . ?
O1 Zn1 N1 C7 -176.3(5) . . . . ?
O1 Zn1 N3 C23 -82.9(4) . . . . ?
O1 Zn1 N3 C19 95.5(4) . . . . ?
O1 Zn1 N4 C28 -87.7(4) . . . . ?
O1 Zn1 N4 C24 80.6(3) . . . . ?
O1 Zn1 N2 C15 177.4(3) . . . . ?
O1 Zn1 N2 C16 -4.3(5) . . . . ?
N3 Zn1 O2 C10 88.0(3) . . . . ?
N3 Zn1 N1 C6 -38.9(8) . . . . ?
N3 Zn1 N1 C7 133.8(6) . . . . ?
N3 Zn1 O1 C1 158.7(3) . . . . ?
N3 Zn1 N4 C28 179.5(4) . . . . ?
N3 Zn1 N4 C24 -12.1(3) . . . . ?
N3 Zn1 N2 C15 -89.3(3) . . . . ?
N3 Zn1 N2 C16 89.0(5) . . . . ?
N3 C23 C22 C21 -0.3(7) . . . . ?
C11 C10 C15 N2 -178.4(5) . . . . ?
C11 C10 C15 C14 1.4(7) . . . . ?
C11 C12 C13 Cl2 -180.0(5) . . . . ?
C11 C12 C13 C14 -0.6(10) . . . . ?
C2 C3 C4 Cl1 176.3(4) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
N4 Zn1 O2 C10 164.5(3) . . . . ?
N4 Zn1 N1 C6 -80.1(3) . . . . ?
N4 Zn1 N1 C7 92.6(4) . . . . ?
N4 Zn1 O1 C1 82.6(3) . . . . ?
N4 Zn1 N3 C23 8.3(3) . . . . ?
N4 Zn1 N3 C19 -173.3(4) . . . . ?
N4 Zn1 N2 C15 -66.1(9) . . . . ?
N4 Zn1 N2 C16 112.2(8) . . . . ?
N4 C28 C27 C26 -2.6(8) . . . . ?
N4 C24 C25 C26 -2.6(8) . . . . ?
N4 C24 C23 N3 -6.9(6) . . . . ?
N4 C24 C23 C22 172.6(4) . . . . ?
C3 C2 C1 O1 178.8(5) . . . . ?
C3 C2 C1 C6 -1.4(7) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
C3 C4 C5 C9 179.7(5) . . . . ?
C12 C11 C10 O2 179.8(5) . . . . ?
C12 C11 C10 C15 -1.1(8) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
N2 Zn1 O2 C10 -4.5(3) . . . . ?
N2 Zn1 N1 C6 102.8(3) . . . . ?
N2 Zn1 N1 C7 -84.5(4) . . . . ?
N2 Zn1 O1 C1 -107.7(3) . . . . ?
N2 Zn1 N3 C23 -176.3(4) . . . . ?
N2 Zn1 N3 C19 2.1(4) . . . . ?
N2 Zn1 N4 C28 155.6(7) . . . . ?
N2 Zn1 N4 C24 -36.0(9) . . . . ?
N2 C16 C17 C18 -0.8(9) . . . . ?
C6 N1 C7 C8 2.2(8) . . . . ?
C14 C18 C17 C16 -1.6(10) . . . . ?
C15 N2 C16 C17 2.9(8) . . . . ?
C15 C14 C13 Cl2 -179.8(4) . . . . ?
C15 C14 C13 C12 0.8(9) . . . . ?
C15 C14 C18 C17 1.6(9) . . . . ?
C8 C9 C5 C6 2.5(8) . . . . ?
C8 C9 C5 C4 -178.5(5) . . . . ?
C30 O4 C26 C25 175.5(5) . . . . ?
C30 O4 C26 C27 -5.1(8) . . . . ?
C1 C2 C3 C4 2.5(8) . . . . ?
C1 C6 C5 C4 2.3(8) . . . . ?
C1 C6 C5 C9 -178.5(5) . . . . ?
C28 N4 C24 C25 1.2(7) . . . . ?
C28 N4 C24 C23 -176.2(4) . . . . ?
C28 C27 C26 O4 -178.4(5) . . . . ?
C28 C27 C26 C25 1.0(7) . . . . ?
C24 N4 C28 C27 1.5(7) . . . . ?
C24 C25 C26 O4 -179.1(5) . . . . ?
C24 C25 C26 C27 1.5(8) . . . . ?
C24 C23 C22 C21 -179.8(4) . . . . ?
C25 C24 C23 N3 175.8(5) . . . . ?
C25 C24 C23 C22 -4.7(7) . . . . ?
C21 C20 C19 N3 -1.5(8) . . . . ?
C7 N1 C6 C1 176.4(5) . . . . ?
C7 N1 C6 C5 -1.3(7) . . . . ?
C7 C8 C9 C5 -1.6(8) . . . . ?
C23 N3 C19 C20 2.6(8) . . . . ?
C23 C24 C25 C26 174.5(4) . . . . ?
C19 N3 C23 C24 177.8(4) . . . . ?
C19 N3 C23 C22 -1.7(7) . . . . ?
C19 C20 C21 O3 179.4(5) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C16 N2 C15 C10 177.0(5) . . . . ?
C16 N2 C15 C14 -2.8(7) . . . . ?
C13 C14 C15 C10 -1.2(8) . . . . ?
C13 C14 C15 N2 178.5(5) . . . . ?
C13 C14 C18 C17 -176.2(6) . . . . ?
C9 C8 C7 N1 -0.8(8) . . . . ?
C5 C6 C1 O1 178.8(5) . . . . ?
C5 C6 C1 C2 -1.0(7) . . . . ?
C29 O3 C21 C20 175.5(5) . . . . ?
C29 O3 C21 C22 -4.5(8) . . . . ?
C18 C14 C15 C10 -179.2(5) . . . . ?
C18 C14 C15 N2 0.6(8) . . . . ?
C18 C14 C13 Cl2 -2.0(9) . . . . ?
C18 C14 C13 C12 178.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DQ21
_database_code_depnum_ccdc_archive 'CCDC 2233918'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H18 Cl2 N4 O2 Zn, 2(C H4 O)'
_chemical_formula_sum            'C30 H26 Cl2 N4 O4 Zn'
_chemical_formula_weight         642.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P c a n'
_space_group_name_Hall           '-P 2n 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x, -y, -z+1/2'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x, y, z-1/2'
8 'x-1/2, -y-1/2, z'

_cell_length_a                   9.2856(4)
_cell_length_b                   15.9893(6)
_cell_length_c                   18.7952(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2790.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.715
_cell_measurement_theta_min      4.142
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7903.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24343
_diffrn_reflns_theta_full        57.14
_diffrn_reflns_theta_max         57.14
_diffrn_reflns_theta_min         4.75
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2348
_reflns_number_total             2856
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1370P)²+4.7468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Zn1(0.5)
 Fixed U12: Zn1(0)
 Fixed U13: Zn1(0)
 Fixed Uiso: H2A(0.158) H12(0.066) H2(0.06) H10(0.059) H9(0.068) H3(0.071)
 H11(0.064) H13(0.06) H7(0.061) H8(0.069) H15A(0.111) H15B(0.111) H15C(0.111)
 Fixed X: H2A(0.1067) H12(0.8746) H2(0.0568) H10(0.4453) H9(0.2957) H3(0.0089)
 H11(0.6478) H13(0.8944) H7(0.4832) H8(0.4556) H15A(0.2773) H15B(0.1329)
 H15C(0.1776)
 Fixed Y: Zn1(0.5) H2A(0.3843) H12(0.4251) H2(0.4589) H10(0.4545) H9(0.1504)
 H3(0.3255) H11(0.42) H13(0.4717) H7(0.316) H8(0.1779) H15A(0.3033) H15B(0.253)
 H15C(0.2693)
 Fixed Z: Zn1(0.25) H2A(0.1448) H12(0.0787) H2(0.4403) H10(0.0914) H9(0.3388)
 H3(0.4818) H11(0.0245) H13(0.197) H7(0.2062) H8(0.2458) H15A(0.0895)
 H15B(0.0716) H15C(0.1527)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36079(10) 0.5000 0.2500 0.0410(4) Uani 1 2 d S . .
Cl1 Cl 0.0990(2) 0.16281(10) 0.44386(8) 0.0865(6) Uani 1 1 d . . .
O1 O 0.2189(4) 0.50085(17) 0.33365(16) 0.0470(7) Uani 1 1 d . . .
N1 N 0.3511(4) 0.3681(2) 0.27390(19) 0.0426(8) Uani 1 1 d . . .
N2 N 0.5475(4) 0.4801(2) 0.18152(17) 0.0438(8) Uani 1 1 d . . .
O2 O 0.1054(6) 0.3631(3) 0.1040(3) 0.1053(17) Uani 1 1 d U . .
H2A H 0.1067 0.3843 0.1448 0.158 Uiso 1 1 calc R . .
C6 C 0.2596(5) 0.3536(3) 0.3294(2) 0.0412(9) Uani 1 1 d . . .
C14 C 0.6779(5) 0.4864(2) 0.2120(2) 0.0422(9) Uani 1 1 d . . .
C1 C 0.1913(4) 0.4266(3) 0.3603(2) 0.0414(9) Uani 1 1 d . . .
C12 C 0.7909(6) 0.4404(3) 0.1047(2) 0.0553(11) Uani 1 1 d . . .
H12 H 0.8746 0.4251 0.0787 0.066 Uiso 1 1 calc R . .
C5 C 0.2357(5) 0.2717(3) 0.3555(2) 0.0461(10) Uani 1 1 d . . .
C2 C 0.1012(5) 0.4125(3) 0.4176(2) 0.0502(10) Uani 1 1 d . . .
H2 H 0.0568 0.4589 0.4403 0.060 Uiso 1 1 calc R . .
C10 C 0.5377(5) 0.4569(3) 0.1131(2) 0.0493(10) Uani 1 1 d . . .
H10 H 0.4453 0.4545 0.0914 0.059 Uiso 1 1 calc R . .
C9 C 0.3099(6) 0.2062(3) 0.3229(3) 0.0567(13) Uani 1 1 d . . .
H9 H 0.2957 0.1504 0.3388 0.068 Uiso 1 1 calc R . .
C3 C 0.0736(6) 0.3324(3) 0.4430(2) 0.0590(13) Uani 1 1 d . . .
H3 H 0.0089 0.3255 0.4818 0.071 Uiso 1 1 calc R . .
C11 C 0.6574(5) 0.4364(3) 0.0729(2) 0.0532(11) Uani 1 1 d . . .
H11 H 0.6478 0.4200 0.0245 0.064 Uiso 1 1 calc R . .
C13 C 0.8028(5) 0.4670(3) 0.1749(2) 0.0500(10) Uani 1 1 d . . .
H13 H 0.8944 0.4717 0.1970 0.060 Uiso 1 1 calc R . .
C7 C 0.4197(5) 0.3050(3) 0.2447(3) 0.0510(11) Uani 1 1 d . . .
H7 H 0.4832 0.3160 0.2062 0.061 Uiso 1 1 calc R . .
C8 C 0.4033(6) 0.2220(3) 0.2677(3) 0.0572(12) Uani 1 1 d . . .
H8 H 0.4556 0.1779 0.2458 0.069 Uiso 1 1 calc R . .
C4 C 0.1379(6) 0.2627(3) 0.4133(3) 0.0592(13) Uani 1 1 d . . .
C15 C 0.1779(7) 0.2927(4) 0.1045(3) 0.0742(16) Uani 1 1 d . . .
H15A H 0.2773 0.3033 0.0895 0.111 Uiso 1 1 calc R . .
H15B H 0.1329 0.2530 0.0716 0.111 Uiso 1 1 calc R . .
H15C H 0.1776 0.2693 0.1527 0.111 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.052(3) 3_565 ?
Zn1 O1 2.052(3) . ?
Zn1 N1 2.157(3) . ?
Zn1 N1 2.157(3) 3_565 ?
Zn1 N2 2.182(4) 3_565 ?
Zn1 N2 2.182(4) . ?
Cl1 C4 1.736(5) . ?
O1 C1 1.314(5) . ?
N1 C6 1.365(6) . ?
N1 C7 1.314(6) . ?
N2 C14 1.344(6) . ?
N2 C10 1.342(5) . ?
O2 H2A 0.8400 . ?
O2 C15 1.310(8) . ?
C6 C1 1.450(6) . ?
C6 C5 1.415(6) . ?
C14 C14 1.494(8) 3_565 ?
C14 C13 1.388(6) . ?
C1 C2 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(7) . ?
C12 C13 1.391(6) . ?
C5 C9 1.396(7) . ?
C5 C4 1.424(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.404(7) . ?
C8 H8 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 100.06(19) 3_565 . ?
O1 Zn1 N1 79.64(12) . . ?
O1 Zn1 N1 97.26(12) . 3_565 ?
O1 Zn1 N1 97.26(12) 3_565 . ?
O1 Zn1 N1 79.64(12) 3_565 3_565 ?
O1 Zn1 N2 93.28(13) . 3_565 ?
O1 Zn1 N2 164.42(13) . . ?
O1 Zn1 N2 93.28(13) 3_565 . ?
O1 Zn1 N2 164.42(13) 3_565 3_565 ?
N1 Zn1 N1 175.2(2) . 3_565 ?
N1 Zn1 N2 90.79(13) 3_565 3_565 ?
N1 Zn1 N2 93.01(13) 3_565 . ?
N1 Zn1 N2 90.79(13) . . ?
N1 Zn1 N2 93.01(13) . 3_565 ?
N2 Zn1 N2 74.81(19) 3_565 . ?
C1 O1 Zn1 114.3(3) . . ?
C6 N1 Zn1 110.6(3) . . ?
C7 N1 Zn1 130.1(3) . . ?
C7 N1 C6 119.3(4) . . ?
C14 N2 Zn1 117.0(3) . . ?
C10 N2 Zn1 123.5(3) . . ?
C10 N2 C14 119.4(4) . . ?
C15 O2 H2A 109.5 . . ?
N1 C6 C1 116.1(4) . . ?
N1 C6 C5 121.4(4) . . ?
C5 C6 C1 122.5(4) . . ?
N2 C14 C14 115.4(2) . 3_565 ?
N2 C14 C13 121.5(4) . . ?
C13 C14 C14 123.1(3) . 3_565 ?
O1 C1 C6 119.3(4) . . ?
O1 C1 C2 124.2(4) . . ?
C2 C1 C6 116.4(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C6 C5 C4 117.3(4) . . ?
C9 C5 C6 117.7(4) . . ?
C9 C5 C4 125.0(4) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
N2 C10 H10 118.8 . . ?
N2 C10 C11 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 123.0(5) . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C5 C4 Cl1 118.6(4) . . ?
C3 C4 Cl1 121.2(4) . . ?
C3 C4 C5 120.2(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 -0.4(5) . . . . ?
Zn1 O1 C1 C2 178.7(3) . . . . ?
Zn1 N1 C6 C1 -0.6(4) . . . . ?
Zn1 N1 C6 C5 -179.6(3) . . . . ?
Zn1 N1 C7 C8 178.6(3) . . . . ?
Zn1 N2 C14 C14 -5.1(5) . . . 3_565 ?
Zn1 N2 C14 C13 173.7(3) . . . . ?
Zn1 N2 C10 C11 -173.2(3) . . . . ?
O1 Zn1 O1 C1 95.7(3) 3_565 . . . ?
O1 Zn1 N1 C6 -98.7(3) 3_565 . . . ?
O1 Zn1 N1 C6 0.3(3) . . . . ?
O1 Zn1 N1 C7 -178.3(4) . . . . ?
O1 Zn1 N1 C7 82.8(4) 3_565 . . . ?
O1 Zn1 N2 C14 171.7(3) 3_565 . . . ?
O1 Zn1 N2 C14 -39.3(6) . . . . ?
O1 Zn1 N2 C10 -12.9(3) 3_565 . . . ?
O1 Zn1 N2 C10 136.1(5) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
N1 Zn1 O1 C1 176.4(3) 3_565 . . . ?
N1 Zn1 O1 C1 0.1(3) . . . . ?
N1 Zn1 N1 C6 -49.5(3) 3_565 . . . ?
N1 Zn1 N1 C7 132.0(4) 3_565 . . . ?
N1 Zn1 N2 C14 91.9(3) 3_565 . . . ?
N1 Zn1 N2 C14 -91.0(3) . . . . ?
N1 Zn1 N2 C10 -92.7(3) 3_565 . . . ?
N1 Zn1 N2 C10 84.4(3) . . . . ?
N1 C6 C1 O1 0.7(6) . . . . ?
N1 C6 C1 C2 -178.5(4) . . . . ?
N1 C6 C5 C9 0.5(6) . . . . ?
N1 C6 C5 C4 -179.8(4) . . . . ?
N1 C7 C8 C9 0.8(7) . . . . ?
N2 Zn1 O1 C1 -52.8(6) . . . . ?
N2 Zn1 O1 C1 -92.4(3) 3_565 . . . ?
N2 Zn1 N1 C6 93.1(3) 3_565 . . . ?
N2 Zn1 N1 C6 167.9(3) . . . . ?
N2 Zn1 N1 C7 -85.5(4) 3_565 . . . ?
N2 Zn1 N1 C7 -10.6(4) . . . . ?
N2 Zn1 N2 C14 1.9(2) 3_565 . . . ?
N2 Zn1 N2 C10 177.3(4) 3_565 . . . ?
N2 C14 C13 C12 -0.1(6) . . . . ?
N2 C10 C11 C12 -0.2(7) . . . . ?
C6 N1 C7 C8 0.2(7) . . . . ?
C6 C1 C2 C3 -2.0(6) . . . . ?
C6 C5 C9 C8 0.5(6) . . . . ?
C6 C5 C4 Cl1 176.8(3) . . . . ?
C6 C5 C4 C3 -1.7(6) . . . . ?
C14 N2 C10 C11 2.1(6) . . . . ?
C14 C14 C13 C12 178.6(5) 3_565 . . . ?
C1 C6 C5 C9 -178.4(4) . . . . ?
C1 C6 C5 C4 1.3(6) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C5 C6 C1 O1 179.7(4) . . . . ?
C5 C6 C1 C2 0.5(6) . . . . ?
C5 C9 C8 C7 -1.1(7) . . . . ?
C2 C3 C4 Cl1 -178.2(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C10 N2 C14 C14 179.3(4) . . . 3_565 ?
C10 N2 C14 C13 -1.9(6) . . . . ?
C9 C5 C4 Cl1 -3.5(6) . . . . ?
C9 C5 C4 C3 178.0(4) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
C13 C12 C11 C10 -1.9(7) . . . . ?
C7 N1 C6 C1 178.1(4) . . . . ?
C7 N1 C6 C5 -0.8(6) . . . . ?
C4 C5 C9 C8 -179.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DQ22
_database_code_depnum_ccdc_archive 'CCDC 2233919'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H24 N4 O2 Zn, C H4 O'
_chemical_formula_sum            'C33 H28 N4 O3 Zn'
_chemical_formula_weight         593.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4644(5)
_cell_length_b                   10.8189(5)
_cell_length_c                   13.1161(7)
_cell_angle_alpha                91.618(2)
_cell_angle_beta                 104.1950(10)
_cell_angle_gamma                104.5620(10)
_cell_volume                     1386.92(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      57.093
_cell_measurement_theta_min      3.689
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8024.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14990
_diffrn_reflns_theta_full        57.09
_diffrn_reflns_theta_max         57.09
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5382
_reflns_number_total             5583
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.9126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C20(H20), C29(H29), C23(H23), C18(H18), C30(H30), C4(H4),
 C10(H10), C19(H19), C31(H31), C28(H28), C32(H32), C13(H13), C21(H21), C3(H3),
 C14(H14), C22(H22)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.14834(2) 0.272371(18) 0.269083(15) 0.01847(8) Uani 1 1 d . . .
O1 O 0.26651(10) 0.37218(10) 0.18224(8) 0.0229(2) Uani 1 1 d . . .
O2 O 0.03974(10) 0.16802(10) 0.35892(8) 0.0222(2) Uani 1 1 d . . .
O3 O 0.22868(13) 0.58234(12) 0.08138(10) 0.0377(3) Uani 1 1 d . . .
H3A H 0.2307 0.5130 0.1082 0.057 Uiso 1 1 calc R . .
N2 N -0.02604(12) 0.14475(11) 0.14447(9) 0.0192(2) Uani 1 1 d . . .
N3 N 0.05298(12) 0.43258(11) 0.26649(10) 0.0213(2) Uani 1 1 d . . .
N4 N 0.26004(12) 0.39156(12) 0.42111(10) 0.0220(2) Uani 1 1 d . . .
N1 N 0.31184(12) 0.16312(11) 0.27934(9) 0.0198(2) Uani 1 1 d . . .
C6 C 0.39641(14) 0.21964(13) 0.21908(10) 0.0179(3) Uani 1 1 d . . .
C26 C 0.20311(15) 0.48646(13) 0.44127(11) 0.0217(3) Uani 1 1 d . . .
C27 C 0.24376(16) 0.56017(15) 0.53986(12) 0.0283(3) Uani 1 1 d . . .
C16 C -0.10090(14) 0.05553(13) 0.19495(11) 0.0187(3) Uani 1 1 d . . .
C25 C 0.09587(15) 0.51036(13) 0.35811(12) 0.0216(3) Uani 1 1 d . . .
C2 C 0.33600(16) 0.06262(15) 0.32891(12) 0.0253(3) Uani 1 1 d . . .
C9 C 0.56041(16) 0.33709(15) 0.09069(12) 0.0268(3) Uani 1 1 d . . .
H9 H 0.6145 0.3768 0.0460 0.032 Uiso 1 1 calc R . .
C8 C 0.45121(15) 0.38480(14) 0.10377(12) 0.0242(3) Uani 1 1 d . . .
H8 H 0.4338 0.4565 0.0681 0.029 Uiso 1 1 calc R . .
C20 C -0.28147(16) -0.13911(14) 0.19663(13) 0.0275(3) Uani 1 1 d . . .
H20 H -0.3548 -0.2094 0.1602 0.033 Uiso 1 1 calc R . .
C7 C 0.36820(14) 0.32943(13) 0.16769(11) 0.0191(3) Uani 1 1 d . . .
C15 C -0.21210(15) -0.04738(14) 0.14009(12) 0.0230(3) Uani 1 1 d . . .
C29 C 0.08098(19) 0.68387(15) 0.47643(15) 0.0347(4) Uani 1 1 d . . .
H29 H 0.0405 0.7505 0.4883 0.042 Uiso 1 1 calc R . .
C17 C -0.06081(14) 0.07137(13) 0.30900(11) 0.0195(3) Uani 1 1 d . . .
C23 C -0.06353(17) 0.63327(15) 0.29062(15) 0.0331(4) Uani 1 1 d . . .
H23 H -0.1037 0.7015 0.2981 0.040 Uiso 1 1 calc R . .
C18 C -0.13355(15) -0.02152(15) 0.36064(12) 0.0244(3) Uani 1 1 d . . .
H18 H -0.1095 -0.0144 0.4357 0.029 Uiso 1 1 calc R . .
C30 C 0.34545(18) 0.53092(16) 0.61928(13) 0.0336(4) Uani 1 1 d . . .
H30 H 0.3738 0.5764 0.6875 0.040 Uiso 1 1 calc R . .
C11 C 0.01632(18) 0.23464(16) -0.01695(12) 0.0301(3) Uani 1 1 d . . .
H11A H -0.0301 0.3027 -0.0328 0.045 Uiso 1 1 calc R . .
H11B H 0.0213 0.1938 -0.0830 0.045 Uiso 1 1 calc R . .
H11C H 0.1090 0.2716 0.0281 0.045 Uiso 1 1 calc R . .
C4 C 0.53188(17) 0.06871(16) 0.26167(13) 0.0301(3) Uani 1 1 d . . .
H4 H 0.6064 0.0356 0.2569 0.036 Uiso 1 1 calc R . .
C10 C 0.59000(15) 0.23463(15) 0.14105(12) 0.0270(3) Uani 1 1 d . . .
H10 H 0.6645 0.2042 0.1321 0.032 Uiso 1 1 calc R . .
C19 C -0.24084(16) -0.12467(14) 0.30501(13) 0.0269(3) Uani 1 1 d . . .
H19 H -0.2867 -0.1863 0.3433 0.032 Uiso 1 1 calc R . .
C12 C -0.06195(16) 0.13661(14) 0.03923(11) 0.0236(3) Uani 1 1 d . . .
C5 C 0.50864(15) 0.17464(14) 0.20643(11) 0.0222(3) Uani 1 1 d . . .
C1 C 0.2425(2) -0.00148(19) 0.39322(16) 0.0414(4) Uani 1 1 d . . .
H1A H 0.2038 0.0617 0.4211 0.062 Uiso 1 1 calc R . .
H1B H 0.2941 -0.0378 0.4521 0.062 Uiso 1 1 calc R . .
H1C H 0.1683 -0.0702 0.3486 0.062 Uiso 1 1 calc R . .
C31 C 0.40399(17) 0.43640(17) 0.59815(13) 0.0338(4) Uani 1 1 d . . .
H31 H 0.4747 0.4173 0.6508 0.041 Uiso 1 1 calc R . .
C28 C 0.17817(19) 0.65881(16) 0.55501(14) 0.0354(4) Uani 1 1 d . . .
H28 H 0.2040 0.7072 0.6219 0.042 Uiso 1 1 calc R . .
C32 C 0.35793(16) 0.36829(15) 0.49761(12) 0.0276(3) Uani 1 1 d . . .
H32 H 0.3987 0.3026 0.4837 0.033 Uiso 1 1 calc R . .
C13 C -0.17529(18) 0.03847(16) -0.02048(12) 0.0305(3) Uani 1 1 d . . .
H13 H -0.2004 0.0357 -0.0954 0.037 Uiso 1 1 calc R . .
C21 C -0.04440(16) 0.45530(15) 0.18896(13) 0.0267(3) Uani 1 1 d . . .
H21 H -0.0748 0.4009 0.1248 0.032 Uiso 1 1 calc R . .
C3 C 0.44783(18) 0.01429(16) 0.32150(14) 0.0313(3) Uani 1 1 d . . .
H3 H 0.4640 -0.0567 0.3587 0.038 Uiso 1 1 calc R . .
C33 C 0.3029(2) 0.68534(19) 0.15724(19) 0.0506(5) Uani 1 1 d . . .
H33A H 0.3169 0.7651 0.1228 0.076 Uiso 1 1 calc R . .
H33B H 0.3918 0.6717 0.1921 0.076 Uiso 1 1 calc R . .
H33C H 0.2519 0.6913 0.2099 0.076 Uiso 1 1 calc R . .
C24 C 0.03771(16) 0.61136(14) 0.37491(13) 0.0273(3) Uani 1 1 d . . .
C14 C -0.24859(17) -0.05193(15) 0.02865(13) 0.0301(3) Uani 1 1 d . . .
H14 H -0.3239 -0.1178 -0.0119 0.036 Uiso 1 1 calc R . .
C22 C -0.10442(17) 0.55628(16) 0.19763(14) 0.0321(4) Uani 1 1 d . . .
H22 H -0.1723 0.5709 0.1399 0.038 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0202(10) . ?
Zn1 O2 2.0102(10) . ?
Zn1 N2 2.2474(12) . ?
Zn1 N3 2.2041(12) . ?
Zn1 N4 2.2269(12) . ?
Zn1 N1 2.2924(12) . ?
O1 C7 1.3133(17) . ?
O2 C17 1.3036(18) . ?
O3 H3A 0.8400 . ?
O3 C33 1.399(3) . ?
N2 C16 1.3762(18) . ?
N2 C12 1.3328(18) . ?
N3 C25 1.3573(19) . ?
N3 C21 1.3284(19) . ?
N4 C26 1.3595(19) . ?
N4 C32 1.326(2) . ?
N1 C6 1.3710(18) . ?
N1 C2 1.3291(19) . ?
C6 C7 1.4410(19) . ?
C6 C5 1.4221(19) . ?
C26 C27 1.411(2) . ?
C26 C25 1.441(2) . ?
C27 C30 1.401(3) . ?
C27 C28 1.440(2) . ?
C16 C15 1.416(2) . ?
C16 C17 1.4438(19) . ?
C25 C24 1.414(2) . ?
C2 C1 1.499(2) . ?
C2 C3 1.419(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.411(2) . ?
C9 C10 1.369(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C15 1.416(2) . ?
C20 C19 1.373(2) . ?
C15 C14 1.413(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.346(3) . ?
C29 C24 1.435(2) . ?
C17 C18 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(2) . ?
C23 C22 1.368(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.497(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C4 C3 1.357(2) . ?
C10 H10 0.9500 . ?
C10 C5 1.412(2) . ?
C19 H19 0.9500 . ?
C12 C13 1.418(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.403(2) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.364(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(2) . ?
C3 H3 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14 0.9500 . ?
C22 H22 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
O1 Zn1 N2 102.33(4) . . ?
O1 Zn1 N3 87.47(4) . . ?
O1 Zn1 N4 95.73(4) . . ?
O1 Zn1 N1 77.73(4) . . ?
O2 Zn1 O1 176.57(4) . . ?
O2 Zn1 N2 79.03(4) . . ?
O2 Zn1 N3 95.58(4) . . ?
O2 Zn1 N4 83.53(4) . . ?
O2 Zn1 N1 98.95(4) . . ?
N2 Zn1 N1 100.76(4) . . ?
N3 Zn1 N2 94.68(4) . . ?
N3 Zn1 N4 75.65(5) . . ?
N3 Zn1 N1 160.52(5) . . ?
N4 Zn1 N2 159.16(4) . . ?
N4 Zn1 N1 93.11(4) . . ?
C7 O1 Zn1 117.74(9) . . ?
C17 O2 Zn1 115.86(8) . . ?
C33 O3 H3A 109.5 . . ?
C16 N2 Zn1 107.47(9) . . ?
C12 N2 Zn1 133.62(10) . . ?
C12 N2 C16 118.78(13) . . ?
C25 N3 Zn1 114.17(9) . . ?
C21 N3 Zn1 127.34(10) . . ?
C21 N3 C25 118.37(13) . . ?
C26 N4 Zn1 113.23(9) . . ?
C32 N4 Zn1 127.65(10) . . ?
C32 N4 C26 118.22(13) . . ?
C6 N1 Zn1 107.76(8) . . ?
C2 N1 Zn1 133.38(10) . . ?
C2 N1 C6 118.86(12) . . ?
N1 C6 C7 117.30(12) . . ?
N1 C6 C5 122.80(12) . . ?
C5 C6 C7 119.90(13) . . ?
N4 C26 C27 122.65(14) . . ?
N4 C26 C25 117.91(12) . . ?
C27 C26 C25 119.44(14) . . ?
C26 C27 C28 119.26(15) . . ?
C30 C27 C26 117.41(15) . . ?
C30 C27 C28 123.31(15) . . ?
N2 C16 C15 122.96(13) . . ?
N2 C16 C17 116.57(12) . . ?
C15 C16 C17 120.46(13) . . ?
N3 C25 C26 118.07(12) . . ?
N3 C25 C24 122.43(14) . . ?
C24 C25 C26 119.49(13) . . ?
N1 C2 C1 119.26(13) . . ?
N1 C2 C3 121.33(14) . . ?
C3 C2 C1 119.41(14) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.31(14) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.62(14) . . ?
C7 C8 H8 119.2 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C15 118.84(14) . . ?
O1 C7 C6 119.34(12) . . ?
O1 C7 C8 123.13(13) . . ?
C8 C7 C6 117.53(12) . . ?
C16 C15 C20 120.23(14) . . ?
C14 C15 C16 116.67(14) . . ?
C14 C15 C20 123.10(14) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C24 120.88(15) . . ?
C24 C29 H29 119.6 . . ?
O2 C17 C16 120.09(12) . . ?
O2 C17 C18 123.13(13) . . ?
C18 C17 C16 116.77(13) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.92(14) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.94(14) . . ?
C19 C18 H18 119.0 . . ?
C27 C30 H30 120.1 . . ?
C31 C30 C27 119.73(15) . . ?
C31 C30 H30 120.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.00(14) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C5 119.34(13) . . ?
C5 C10 H10 120.3 . . ?
C20 C19 C18 121.71(14) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N2 C12 C11 119.51(14) . . ?
N2 C12 C13 121.11(14) . . ?
C13 C12 C11 119.36(13) . . ?
C4 C5 C6 116.51(14) . . ?
C10 C5 C6 120.26(13) . . ?
C10 C5 C4 123.23(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.07(15) . . ?
C32 C31 H31 120.5 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.35(15) . . ?
C29 C28 H28 119.3 . . ?
N4 C32 C31 122.89(15) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.60(14) . . ?
C14 C13 H13 119.7 . . ?
N3 C21 H21 118.5 . . ?
N3 C21 C22 122.91(15) . . ?
C22 C21 H21 118.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.48(14) . . ?
C4 C3 H3 119.8 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 C29 119.48(15) . . ?
C23 C24 C25 117.39(14) . . ?
C23 C24 C29 123.10(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.80(14) . . ?
C13 C14 H14 120.1 . . ?
C23 C22 C21 118.91(15) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 C6 -3.94(16) . . . . ?
Zn1 O1 C7 C8 175.67(11) . . . . ?
Zn1 O2 C17 C16 -8.90(16) . . . . ?
Zn1 O2 C17 C18 170.39(10) . . . . ?
Zn1 N2 C16 C15 -174.49(10) . . . . ?
Zn1 N2 C16 C17 5.60(13) . . . . ?
Zn1 N2 C12 C11 -5.9(2) . . . . ?
Zn1 N2 C12 C13 175.67(10) . . . . ?
Zn1 N3 C25 C26 4.61(16) . . . . ?
Zn1 N3 C25 C24 -174.27(11) . . . . ?
Zn1 N3 C21 C22 176.02(11) . . . . ?
Zn1 N4 C26 C27 169.82(11) . . . . ?
Zn1 N4 C26 C25 -9.39(16) . . . . ?
Zn1 N4 C32 C31 -167.80(11) . . . . ?
Zn1 N1 C6 C7 1.20(14) . . . . ?
Zn1 N1 C6 C5 -179.06(11) . . . . ?
Zn1 N1 C2 C1 0.7(2) . . . . ?
Zn1 N1 C2 C3 -179.75(11) . . . . ?
O1 Zn1 O2 C17 -104.8(7) . . . . ?
O1 Zn1 N2 C16 169.19(8) . . . . ?
O1 Zn1 N2 C12 -6.64(13) . . . . ?
O1 Zn1 N3 C25 -103.58(10) . . . . ?
O1 Zn1 N3 C21 80.42(13) . . . . ?
O1 Zn1 N4 C26 94.57(10) . . . . ?
O1 Zn1 N4 C32 -96.56(13) . . . . ?
O1 Zn1 N1 C6 -2.35(8) . . . . ?
O1 Zn1 N1 C2 178.10(14) . . . . ?
O2 Zn1 O1 C7 17.9(7) . . . . ?
O2 Zn1 N2 C16 -7.59(8) . . . . ?
O2 Zn1 N2 C12 176.57(13) . . . . ?
O2 Zn1 N3 C25 74.84(10) . . . . ?
O2 Zn1 N3 C21 -101.15(12) . . . . ?
O2 Zn1 N4 C26 -88.80(10) . . . . ?
O2 Zn1 N4 C32 80.08(13) . . . . ?
O2 Zn1 N1 C6 178.52(8) . . . . ?
O2 Zn1 N1 C2 -1.03(14) . . . . ?
O2 C17 C18 C19 -179.75(13) . . . . ?
N2 Zn1 O1 C7 -95.14(10) . . . . ?
N2 Zn1 O2 C17 8.87(9) . . . . ?
N2 Zn1 N3 C25 154.24(10) . . . . ?
N2 Zn1 N3 C21 -21.75(13) . . . . ?
N2 Zn1 N4 C26 -55.53(17) . . . . ?
N2 Zn1 N4 C32 113.34(15) . . . . ?
N2 Zn1 N1 C6 98.09(9) . . . . ?
N2 Zn1 N1 C2 -81.46(14) . . . . ?
N2 C16 C15 C20 177.36(12) . . . . ?
N2 C16 C15 C14 -3.0(2) . . . . ?
N2 C16 C17 O2 1.45(18) . . . . ?
N2 C16 C17 C18 -177.88(12) . . . . ?
N2 C12 C13 C14 -1.5(2) . . . . ?
N3 Zn1 O1 C7 170.62(10) . . . . ?
N3 Zn1 O2 C17 102.57(9) . . . . ?
N3 Zn1 N2 C16 -102.38(8) . . . . ?
N3 Zn1 N2 C12 81.78(13) . . . . ?
N3 Zn1 N4 C26 8.67(9) . . . . ?
N3 Zn1 N4 C32 177.55(13) . . . . ?
N3 Zn1 N1 C6 -43.74(17) . . . . ?
N3 Zn1 N1 C2 136.71(15) . . . . ?
N3 C25 C24 C29 175.42(13) . . . . ?
N3 C25 C24 C23 -2.9(2) . . . . ?
N3 C21 C22 C23 -1.5(2) . . . . ?
N4 Zn1 O1 C7 95.32(10) . . . . ?
N4 Zn1 O2 C17 177.40(10) . . . . ?
N4 Zn1 N2 C16 -41.32(16) . . . . ?
N4 Zn1 N2 C12 142.85(14) . . . . ?
N4 Zn1 N3 C25 -7.01(9) . . . . ?
N4 Zn1 N3 C21 177.00(13) . . . . ?
N4 Zn1 N1 C6 -97.54(9) . . . . ?
N4 Zn1 N1 C2 82.91(14) . . . . ?
N4 C26 C27 C30 -1.1(2) . . . . ?
N4 C26 C27 C28 -179.85(13) . . . . ?
N4 C26 C25 N3 3.37(19) . . . . ?
N4 C26 C25 C24 -177.71(13) . . . . ?
N1 Zn1 O1 C7 3.37(10) . . . . ?
N1 Zn1 O2 C17 -90.45(9) . . . . ?
N1 Zn1 N2 C16 89.56(9) . . . . ?
N1 Zn1 N2 C12 -86.28(13) . . . . ?
N1 Zn1 N3 C25 -63.29(17) . . . . ?
N1 Zn1 N3 C21 120.72(15) . . . . ?
N1 Zn1 N4 C26 172.54(10) . . . . ?
N1 Zn1 N4 C32 -18.58(13) . . . . ?
N1 C6 C7 O1 1.55(19) . . . . ?
N1 C6 C7 C8 -178.07(12) . . . . ?
N1 C6 C5 C4 -1.4(2) . . . . ?
N1 C6 C5 C10 178.28(13) . . . . ?
N1 C2 C3 C4 -1.2(3) . . . . ?
C6 N1 C2 C1 -178.78(14) . . . . ?
C6 N1 C2 C3 0.7(2) . . . . ?
C26 N4 C32 C31 0.6(2) . . . . ?
C26 C27 C30 C31 2.0(2) . . . . ?
C26 C27 C28 C29 -1.4(2) . . . . ?
C26 C25 C24 C29 -3.5(2) . . . . ?
C26 C25 C24 C23 178.19(13) . . . . ?
C27 C26 C25 N3 -175.87(13) . . . . ?
C27 C26 C25 C24 3.1(2) . . . . ?
C27 C30 C31 C32 -1.7(2) . . . . ?
C16 N2 C12 C11 178.59(12) . . . . ?
C16 N2 C12 C13 0.2(2) . . . . ?
C16 C15 C14 C13 1.6(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C25 N3 C21 C22 0.2(2) . . . . ?
C25 C26 C27 C30 178.11(13) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C2 N1 C6 C7 -179.17(13) . . . . ?
C2 N1 C6 C5 0.6(2) . . . . ?
C9 C8 C7 O1 179.41(14) . . . . ?
C9 C8 C7 C6 -1.0(2) . . . . ?
C9 C10 C5 C6 0.5(2) . . . . ?
C9 C10 C5 C4 -179.80(15) . . . . ?
C8 C9 C10 C5 0.7(2) . . . . ?
C20 C15 C14 C13 -178.73(14) . . . . ?
C7 C6 C5 C4 178.31(13) . . . . ?
C7 C6 C5 C10 -2.0(2) . . . . ?
C15 C16 C17 O2 -178.46(12) . . . . ?
C15 C16 C17 C18 2.21(19) . . . . ?
C15 C20 C19 C18 0.4(2) . . . . ?
C17 C16 C15 C20 -2.7(2) . . . . ?
C17 C16 C15 C14 176.95(12) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C30 C27 C28 C29 179.91(16) . . . . ?
C30 C31 C32 N4 0.3(2) . . . . ?
C11 C12 C13 C14 -179.87(15) . . . . ?
C10 C9 C8 C7 -0.5(2) . . . . ?
C19 C20 C15 C16 1.4(2) . . . . ?
C19 C20 C15 C14 -178.26(14) . . . . ?
C12 N2 C16 C15 2.07(19) . . . . ?
C12 N2 C16 C17 -177.84(12) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C5 C6 C7 O1 -178.20(12) . . . . ?
C5 C6 C7 C8 2.2(2) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C1 C2 C3 C4 178.37(17) . . . . ?
C28 C27 C30 C31 -179.29(15) . . . . ?
C28 C29 C24 C25 1.4(2) . . . . ?
C28 C29 C24 C23 179.70(15) . . . . ?
C32 N4 C26 C27 -0.2(2) . . . . ?
C32 N4 C26 C25 -179.41(13) . . . . ?
C21 N3 C25 C26 -179.01(13) . . . . ?
C21 N3 C25 C24 2.1(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C3 C4 C5 C10 -178.71(15) . . . . ?
C24 C29 C28 C27 1.0(3) . . . . ?
C24 C23 C22 C21 0.6(2) . . . . ?
C22 C23 C24 C25 1.5(2) . . . . ?
C22 C23 C24 C29 -176.80(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2233926'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Cl2 I2 N4 O2 Zn, C H4 O'
_chemical_formula_sum            'C37 H36 Cl2 I2 N4 O3 Zn'
_chemical_formula_weight         974.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4975 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1978(5)
_cell_length_b                   25.8911(11)
_cell_length_c                   12.7977(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.537(2)
_cell_angle_gamma                90
_cell_volume                     3853.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.969
_cell_measurement_theta_min      2.970
_shelx_estimated_absorpt_T_max   0.227
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1659 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.4543.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.109
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6537
_reflns_number_total             7872
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+17.0205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
O3 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C16(H16), C3(H3), C20(H20), C25(H25), C22(H22), C27(H27),
 C28(H28), C17(H17), C19(H19), C18(H18), C8(H8), C9(H9)
3.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I2 I 0.83988(3) 0.39006(2) 0.34626(3) 0.03555(12) Uani 1 1 d . . . . .
I1 I 0.13432(3) 0.38212(2) 0.09113(3) 0.03633(12) Uani 1 1 d . . . . .
Zn1 Zn 0.49148(6) 0.25651(3) 0.22356(6) 0.02368(17) Uani 1 1 d . . . . .
Cl1 Cl 0.18412(14) 0.36599(7) 0.54644(13) 0.0482(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80516(14) 0.35938(8) -0.10214(13) 0.0529(4) Uani 1 1 d . . . . .
O2 O 0.6269(3) 0.30985(14) 0.2659(3) 0.0274(8) Uani 1 1 d . . . . .
O1 O 0.3467(3) 0.30259(14) 0.1757(3) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.4555(4) 0.26674(17) 0.3762(3) 0.0282(9) Uani 1 1 d . . . . .
N2 N 0.5338(4) 0.26291(16) 0.0719(3) 0.0239(9) Uani 1 1 d . . . . .
C11 C 0.7597(4) 0.3547(2) 0.1949(4) 0.0280(11) Uani 1 1 d . . . . .
N3 N 0.6123(3) 0.19327(16) 0.2863(3) 0.0235(9) Uani 1 1 d . . . . .
C2 C 0.2179(5) 0.3508(2) 0.2463(4) 0.0291(11) Uani 1 1 d . . . . .
N4 N 0.3919(4) 0.18595(16) 0.1713(3) 0.0250(9) Uani 1 1 d . . . . .
C1 C 0.3092(4) 0.3169(2) 0.2554(4) 0.0254(11) Uani 1 1 d . . . . .
C10 C 0.6696(4) 0.32049(19) 0.1868(4) 0.0248(10) Uani 1 1 d . . . . .
C12 C 0.8013(5) 0.3663(2) 0.1061(5) 0.0330(12) Uani 1 1 d . . . . .
H12 H 0.862961 0.390048 0.115734 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5107(5) 0.2476(2) 0.4740(4) 0.0315(12) Uani 1 1 d . . . . .
H7 H 0.574318 0.225328 0.480779 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6214(4) 0.2969(2) 0.0806(4) 0.0252(10) Uani 1 1 d . . . . .
C4 C 0.2339(5) 0.3474(2) 0.4383(5) 0.0333(12) Uani 1 1 d . . . . .
C16 C 0.4881(5) 0.2386(2) -0.0203(4) 0.0313(12) Uani 1 1 d . . . . .
H16 H 0.427966 0.214685 -0.024435 0.038 Uiso 1 1 calc R . . . .
C3 C 0.1802(5) 0.3659(2) 0.3355(5) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.117316 0.389103 0.324184 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7995(5) 0.1574(2) 0.3652(5) 0.0324(12) Uani 1 1 d . . . . .
H20 H 0.878482 0.163459 0.402305 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5717(4) 0.14470(19) 0.2611(4) 0.0226(10) Uani 1 1 d . . . . .
C24 C 0.4457(4) 0.14105(19) 0.2047(4) 0.0221(10) Uani 1 1 d . . . . .
C6 C 0.3651(4) 0.2987(2) 0.3662(4) 0.0266(11) Uani 1 1 d . . . . .
C25 C 0.3866(5) 0.0946(2) 0.1894(4) 0.0285(11) Uani 1 1 d . . . . .
H25 H 0.427527 0.063348 0.212679 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6431(4) 0.1021(2) 0.2853(4) 0.0277(11) Uani 1 1 d . . . . .
H22 H 0.611690 0.068681 0.265560 0.033 Uiso 1 1 calc R . . . .
C21 C 0.7605(5) 0.1075(2) 0.3382(5) 0.0310(12) Uani 1 1 d . . . . .
C5 C 0.3282(5) 0.3132(2) 0.4568(4) 0.0307(12) Uani 1 1 d . . . . .
C27 C 0.2153(5) 0.1396(2) 0.1029(5) 0.0363(13) Uani 1 1 d . . . . .
H27 H 0.135325 0.140603 0.064909 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2681(5) 0.0930(2) 0.1405(4) 0.0303(12) Uani 1 1 d . . . . .
C28 C 0.2792(4) 0.1846(2) 0.1208(4) 0.0305(12) Uani 1 1 d . . . . .
H28 H 0.240739 0.216258 0.095722 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6626(4) 0.3075(2) -0.0099(4) 0.0286(11) Uani 1 1 d . . . . .
C17 C 0.5238(5) 0.2463(2) -0.1142(4) 0.0344(13) Uani 1 1 d . . . . .
H17 H 0.488609 0.227824 -0.179879 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7237(4) 0.1984(2) 0.3383(4) 0.0289(11) Uani 1 1 d . . . . .
H19 H 0.753024 0.232178 0.358079 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2036(5) 0.0413(2) 0.1296(5) 0.0411(14) Uani 1 1 d . . . . .
C35 C 0.0740(6) 0.0507(3) 0.1042(7) 0.058(2) Uani 1 1 d . . . . .
H35A H 0.060776 0.076873 0.154340 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.036149 0.018373 0.113662 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.042345 0.062706 0.028485 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.7539(5) 0.3437(2) 0.0067(5) 0.0351(13) Uani 1 1 d . . . . .
C18 C 0.6105(5) 0.2809(2) -0.1086(4) 0.0340(12) Uani 1 1 d . . . . .
H18 H 0.635373 0.286992 -0.171099 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4787(5) 0.2590(2) 0.5677(5) 0.0388(14) Uani 1 1 d . . . . .
H8 H 0.519788 0.244362 0.636430 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3891(5) 0.2909(2) 0.5595(5) 0.0383(14) Uani 1 1 d . . . . .
H9 H 0.366587 0.298608 0.622727 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8403(6) 0.0612(3) 0.3616(7) 0.058(2) Uani 1 1 d . . . . .
C36 C 0.2463(8) 0.0105(4) 0.2361(7) 0.085(3) Uani 1 1 d . . . . .
H36A H 0.328093 0.002516 0.250767 0.127 Uiso 1 1 calc GR . . . .
H36B H 0.202570 -0.021779 0.229122 0.127 Uiso 1 1 calc GR . . . .
H36C H 0.235557 0.030885 0.296789 0.127 Uiso 1 1 calc GR . . . .
C32 C 0.9590(8) 0.0727(4) 0.3962(14) 0.133(6) Uani 1 1 d . . . . .
H32A H 0.975868 0.097897 0.345962 0.200 Uiso 1 1 calc GR . . . .
H32B H 1.002982 0.041063 0.396284 0.200 Uiso 1 1 calc GR . . . .
H32C H 0.980359 0.087229 0.470356 0.200 Uiso 1 1 calc GR . . . .
C31 C 0.7932(8) 0.0179(3) 0.4095(11) 0.099(4) Uani 1 1 d . . . . .
H31A H 0.800360 0.025553 0.486255 0.149 Uiso 1 1 calc GR . . . .
H31B H 0.835927 -0.013738 0.405510 0.149 Uiso 1 1 calc GR . . . .
H31C H 0.711880 0.012997 0.368509 0.149 Uiso 1 1 calc GR . . . .
C34 C 0.2256(7) 0.0104(3) 0.0375(7) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.193104 0.028649 -0.032078 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.189249 -0.023640 0.033405 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.308579 0.006068 0.051448 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.8272(9) 0.0349(4) 0.2394(9) 0.096(3) Uani 1 1 d . . . . .
H30A H 0.747597 0.023595 0.206012 0.144 Uiso 1 1 calc GR . . . .
H30B H 0.878772 0.005091 0.248544 0.144 Uiso 1 1 calc GR . . . .
H30C H 0.847472 0.060498 0.191987 0.144 Uiso 1 1 calc GR . . . .
O3 O 0.5294(6) 0.3976(3) 0.3346(7) 0.098(3) Uani 1 1 d . U . . .
H3A H 0.559025 0.368276 0.335399 0.147 Uiso 1 1 calc GR . . . .
C37 C 0.4878(9) 0.4159(5) 0.2241(11) 0.104(4) Uani 1 1 d . U . . .
H37A H 0.430745 0.391572 0.180175 0.156 Uiso 1 1 calc GR . . . .
H37B H 0.552053 0.418698 0.193315 0.156 Uiso 1 1 calc GR . . . .
H37C H 0.452138 0.449867 0.223057 0.156 Uiso 1 1 calc GR . . . .


_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
I2 C11 2.099(5) . ?
I1 C2 2.102(5) . ?
Zn1 O2 2.095(4) . ?
Zn1 O1 2.066(4) . ?
Zn1 N1 2.144(4) . ?
Zn1 N2 2.160(4) . ?
Zn1 N3 2.187(4) . ?
Zn1 N4 2.184(4) . ?
Cl1 C4 1.738(5) . ?
Cl2 C13 1.737(5) . ?
O2 C10 1.300(6) . ?
O1 C1 1.291(6) . ?
N1 C7 1.326(7) . ?
N1 C6 1.354(7) . ?
N2 C15 1.363(7) . ?
N2 C16 1.304(7) . ?
C11 C10 1.390(7) . ?
C11 C12 1.410(7) . ?
N3 C23 1.355(6) . ?
N3 C19 1.328(6) . ?
C2 C1 1.395(7) . ?
C2 C3 1.408(8) . ?
N4 C24 1.340(6) . ?
N4 C28 1.331(6) . ?
C1 C6 1.455(7) . ?
C10 C15 1.443(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(8) . ?
C15 C14 1.421(7) . ?
C4 C3 1.369(8) . ?
C4 C5 1.415(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(8) . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(8) . ?
C20 C19 1.381(7) . ?
C23 C24 1.491(7) . ?
C23 C22 1.381(7) . ?
C24 C25 1.386(7) . ?
C6 C5 1.415(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(7) . ?
C21 C29 1.515(8) . ?
C5 C9 1.422(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(8) . ?
C27 C28 1.384(8) . ?
C26 C33 1.537(8) . ?
C28 H28 0.9500 . ?
C14 C13 1.422(8) . ?
C14 C18 1.411(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(8) . ?
C19 H19 0.9500 . ?
C33 C35 1.534(9) . ?
C33 C36 1.530(9) . ?
C33 C34 1.515(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.350(9) . ?
C9 H9 0.9500 . ?
C29 C32 1.412(12) . ?
C29 C31 1.476(11) . ?
C29 C30 1.669(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O3 H3A 0.8400 . ?
O3 C37 1.432(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N1 92.58(15) . . ?
O2 Zn1 N2 78.38(15) . . ?
O2 Zn1 N3 90.41(15) . . ?
O2 Zn1 N4 162.35(15) . . ?
O1 Zn1 O2 103.48(15) . . ?
O1 Zn1 N1 78.87(15) . . ?
O1 Zn1 N2 95.97(14) . . ?
O1 Zn1 N3 164.27(15) . . ?
O1 Zn1 N4 92.59(15) . . ?
N1 Zn1 N2 168.36(17) . . ?
N1 Zn1 N3 93.34(16) . . ?
N1 Zn1 N4 97.72(16) . . ?
N2 Zn1 N3 94.04(15) . . ?
N2 Zn1 N4 92.91(16) . . ?
N4 Zn1 N3 74.78(16) . . ?
C10 O2 Zn1 114.1(3) . . ?
C1 O1 Zn1 114.0(3) . . ?
C7 N1 Zn1 129.0(4) . . ?
C7 N1 C6 119.0(5) . . ?
C6 N1 Zn1 112.0(3) . . ?
C15 N2 Zn1 111.7(3) . . ?
C16 N2 Zn1 128.6(4) . . ?
C16 N2 C15 119.7(4) . . ?
C10 C11 I2 119.0(4) . . ?
C10 C11 C12 122.9(5) . . ?
C12 C11 I2 118.0(4) . . ?
C23 N3 Zn1 116.7(3) . . ?
C19 N3 Zn1 125.7(3) . . ?
C19 N3 C23 117.2(4) . . ?
C1 C2 I1 118.0(4) . . ?
C1 C2 C3 123.7(5) . . ?
C3 C2 I1 118.3(4) . . ?
C24 N4 Zn1 117.0(3) . . ?
C28 N4 Zn1 124.6(4) . . ?
C28 N4 C24 117.9(4) . . ?
O1 C1 C2 125.4(5) . . ?
O1 C1 C6 120.2(5) . . ?
C2 C1 C6 114.4(4) . . ?
O2 C10 C11 124.7(5) . . ?
O2 C10 C15 119.9(5) . . ?
C11 C10 C15 115.4(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
N1 C7 H7 118.8 . . ?
N1 C7 C8 122.5(5) . . ?
C8 C7 H7 118.8 . . ?
N2 C15 C10 115.9(4) . . ?
N2 C15 C14 121.3(5) . . ?
C14 C15 C10 122.8(5) . . ?
C3 C4 Cl1 119.2(4) . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 Cl1 120.1(4) . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C17 123.1(5) . . ?
C17 C16 H16 118.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
N3 C23 C24 115.1(4) . . ?
N3 C23 C22 121.8(5) . . ?
C22 C23 C24 123.1(4) . . ?
N4 C24 C23 115.7(4) . . ?
N4 C24 C25 121.6(5) . . ?
C25 C24 C23 122.7(4) . . ?
N1 C6 C1 114.8(4) . . ?
N1 C6 C5 122.4(5) . . ?
C5 C6 C1 122.8(5) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.1(5) . . ?
C21 C22 H22 119.5 . . ?
C20 C21 C22 116.0(5) . . ?
C20 C21 C29 122.5(5) . . ?
C22 C21 C29 121.5(5) . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 C9 125.5(5) . . ?
C6 C5 C9 116.4(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.8(5) . . ?
C25 C26 C33 120.1(5) . . ?
C27 C26 C25 116.3(5) . . ?
C27 C26 C33 123.7(5) . . ?
N4 C28 C27 123.3(5) . . ?
N4 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C15 C14 C13 117.4(5) . . ?
C18 C14 C15 117.4(5) . . ?
C18 C14 C13 125.2(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
N3 C19 C20 123.7(5) . . ?
N3 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C35 C33 C26 110.4(6) . . ?
C36 C33 C26 110.2(5) . . ?
C36 C33 C35 108.8(6) . . ?
C34 C33 C26 109.0(5) . . ?
C34 C33 C35 109.4(5) . . ?
C34 C33 C36 109.0(7) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C13 Cl2 119.7(5) . . ?
C12 C13 C14 121.0(5) . . ?
C14 C13 Cl2 119.3(4) . . ?
C14 C18 H18 120.1 . . ?
C17 C18 C14 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C5 C9 H9 119.8 . . ?
C8 C9 C5 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C21 C29 C30 105.2(6) . . ?
C32 C29 C21 115.6(7) . . ?
C32 C29 C31 121.4(8) . . ?
C32 C29 C30 100.4(9) . . ?
C31 C29 C21 112.1(6) . . ?
C31 C29 C30 98.0(8) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 O3 H3A 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 C11 C10 O2 2.9(7) . . . . ?
I2 C11 C10 C15 -178.4(3) . . . . ?
I2 C11 C12 C13 178.8(4) . . . . ?
I1 C2 C1 O1 -0.6(7) . . . . ?
I1 C2 C1 C6 177.7(3) . . . . ?
I1 C2 C3 C4 -178.6(4) . . . . ?
Zn1 O2 C10 C11 180.0(4) . . . . ?
Zn1 O2 C10 C15 1.3(6) . . . . ?
Zn1 O1 C1 C2 175.4(4) . . . . ?
Zn1 O1 C1 C6 -2.7(6) . . . . ?
Zn1 N1 C7 C8 178.1(4) . . . . ?
Zn1 N1 C6 C1 2.8(5) . . . . ?
Zn1 N1 C6 C5 -177.1(4) . . . . ?
Zn1 N2 C15 C10 1.3(5) . . . . ?
Zn1 N2 C15 C14 -179.3(4) . . . . ?
Zn1 N2 C16 C17 -179.9(4) . . . . ?
Zn1 N3 C23 C24 -6.9(5) . . . . ?
Zn1 N3 C23 C22 172.4(4) . . . . ?
Zn1 N3 C19 C20 -172.1(4) . . . . ?
Zn1 N4 C24 C23 -7.8(5) . . . . ?
Zn1 N4 C24 C25 170.8(4) . . . . ?
Zn1 N4 C28 C27 -170.2(4) . . . . ?
Cl1 C4 C3 C2 -179.1(4) . . . . ?
Cl1 C4 C5 C6 179.4(4) . . . . ?
Cl1 C4 C5 C9 0.6(8) . . . . ?
O2 C10 C15 N2 -1.9(7) . . . . ?
O2 C10 C15 C14 178.8(5) . . . . ?
O1 C1 C6 N1 -0.1(7) . . . . ?
O1 C1 C6 C5 179.8(5) . . . . ?
N1 C7 C8 C9 -0.6(9) . . . . ?
N1 C6 C5 C4 179.1(5) . . . . ?
N1 C6 C5 C9 -2.0(8) . . . . ?
N2 C15 C14 C13 179.7(5) . . . . ?
N2 C15 C14 C18 -1.1(7) . . . . ?
N2 C16 C17 C18 -0.1(8) . . . . ?
C11 C10 C15 N2 179.4(4) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
C11 C12 C13 Cl2 179.0(4) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
N3 C23 C24 N4 9.7(6) . . . . ?
N3 C23 C24 C25 -168.9(4) . . . . ?
N3 C23 C22 C21 0.7(8) . . . . ?
C2 C1 C6 N1 -178.5(5) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
N4 C24 C25 C26 -1.2(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C6 C5 C4 -0.9(8) . . . . ?
C1 C6 C5 C9 178.1(5) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C10 C15 C14 C13 -1.0(7) . . . . ?
C10 C15 C14 C18 178.3(5) . . . . ?
C12 C11 C10 O2 -178.1(5) . . . . ?
C12 C11 C10 C15 0.6(7) . . . . ?
C7 N1 C6 C1 -179.0(5) . . . . ?
C7 N1 C6 C5 1.0(8) . . . . ?
C7 C8 C9 C5 -0.5(9) . . . . ?
C15 N2 C16 C17 -1.0(8) . . . . ?
C15 C14 C13 Cl2 -178.4(4) . . . . ?
C15 C14 C13 C12 1.4(8) . . . . ?
C15 C14 C18 C17 -0.1(8) . . . . ?
C4 C5 C9 C8 -179.5(6) . . . . ?
C16 N2 C15 C10 -177.7(5) . . . . ?
C16 N2 C15 C14 1.6(7) . . . . ?
C16 C17 C18 C14 0.7(8) . . . . ?
C3 C2 C1 O1 -179.4(5) . . . . ?
C3 C2 C1 C6 -1.1(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C5 C9 -179.0(5) . . . . ?
C20 C21 C29 C32 -10.0(13) . . . . ?
C20 C21 C29 C31 134.9(8) . . . . ?
C20 C21 C29 C30 -119.7(7) . . . . ?
C23 N3 C19 C20 1.5(8) . . . . ?
C23 C24 C25 C26 177.3(5) . . . . ?
C23 C22 C21 C20 0.6(8) . . . . ?
C23 C22 C21 C29 -177.9(6) . . . . ?
C24 N4 C28 C27 1.1(8) . . . . ?
C24 C23 C22 C21 180.0(5) . . . . ?
C24 C25 C26 C27 3.6(8) . . . . ?
C24 C25 C26 C33 -176.9(5) . . . . ?
C6 N1 C7 C8 0.3(8) . . . . ?
C6 C5 C9 C8 1.7(8) . . . . ?
C25 C26 C33 C35 164.0(5) . . . . ?
C25 C26 C33 C36 43.7(8) . . . . ?
C25 C26 C33 C34 -75.9(7) . . . . ?
C22 C23 C24 N4 -169.6(5) . . . . ?
C22 C23 C24 C25 11.8(7) . . . . ?
C22 C21 C29 C32 168.4(9) . . . . ?
C22 C21 C29 C31 -46.7(10) . . . . ?
C22 C21 C29 C30 58.7(8) . . . . ?
C21 C20 C19 N3 -0.2(9) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C27 C26 C33 C35 -16.6(8) . . . . ?
C27 C26 C33 C36 -137.0(7) . . . . ?
C27 C26 C33 C34 103.5(7) . . . . ?
C26 C27 C28 N4 1.4(9) . . . . ?
C28 N4 C24 C23 -179.8(4) . . . . ?
C28 N4 C24 C25 -1.2(7) . . . . ?
C28 C27 C26 C25 -3.7(8) . . . . ?
C28 C27 C26 C33 176.9(5) . . . . ?
C19 N3 C23 C24 178.9(4) . . . . ?
C19 N3 C23 C22 -1.8(7) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C19 C20 C21 C29 177.6(6) . . . . ?
C13 C14 C18 C17 179.1(5) . . . . ?
C18 C14 C13 Cl2 2.4(8) . . . . ?
C18 C14 C13 C12 -177.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1124_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2233921'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 I4 N4 O2 Zn'
_chemical_formula_sum            'C42 H24 I4 N4 O2 Zn'
_chemical_formula_weight         1189.62
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.8579(4)
_cell_length_b                   23.2132(8)
_cell_length_c                   15.9267(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.1264(12)
_cell_angle_gamma                90
_cell_volume                     3815.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.3841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6786
_reflns_number_total             7804
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+12.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C29(H29), C3(H3), C12(H12), C27(H27), C16(H16), C8(H8), C42(H42),
 C30(H30), C17(H17), C41(H41), C9(H9), C20(H20), C36(H36), C19(H19), C18(H18),
 C26(H26), C40(H40), C32(H32), C35(H35), C33(H33), C34(H34), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I3 I 0.77230(5) 0.09915(2) 0.84923(3) 0.04100(13) Uani 1 1 d . . . . .
I2 I 0.13693(4) 0.43892(2) 0.60607(3) 0.04003(13) Uani 1 1 d . . . . .
I4 I 1.12733(4) 0.30145(2) 0.88536(3) 0.04020(13) Uani 1 1 d . . . . .
I1 I 0.34048(5) 0.37129(2) 0.31720(3) 0.04851(15) Uani 1 1 d . . . . .
Zn1 Zn 0.54817(7) 0.20140(3) 0.54444(4) 0.02737(16) Uani 1 1 d . . . . .
O1 O 0.4532(4) 0.26521(19) 0.4548(3) 0.0308(9) Uani 1 1 d . . . . .
O2 O 0.6553(4) 0.15686(18) 0.6581(3) 0.0310(9) Uani 1 1 d . . . . .
N3 N 0.4200(5) 0.1272(2) 0.5118(3) 0.0282(10) Uani 1 1 d . . . . .
C11 C 0.8250(6) 0.1731(3) 0.7930(4) 0.0341(13) Uani 1 1 d . . . . .
C10 C 0.7522(6) 0.1858(3) 0.7059(4) 0.0289(12) Uani 1 1 d . . . . .
N4 N 0.5970(5) 0.1601(2) 0.4369(3) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.4529(6) 0.2411(3) 0.7022(4) 0.0315(12) Uani 1 1 d . . . . .
H7 H 0.505280 0.210749 0.734544 0.038 Uiso 1 1 calc R . . . .
N1 N 0.4455(5) 0.2489(2) 0.6187(3) 0.0294(10) Uani 1 1 d . . . . .
N2 N 0.7202(5) 0.2526(2) 0.5872(3) 0.0282(10) Uani 1 1 d . . . . .
C4 C 0.2357(6) 0.3765(3) 0.5568(4) 0.0301(12) Uani 1 1 d . . . . .
C13 C 0.9720(6) 0.2528(3) 0.8062(4) 0.0316(13) Uani 1 1 d . . . . .
C15 C 0.7952(6) 0.2370(2) 0.6702(4) 0.0272(11) Uani 1 1 d . . . . .
C14 C 0.9053(6) 0.2695(2) 0.7181(4) 0.0274(12) Uani 1 1 d . . . . .
C29 C 0.7039(6) 0.1509(3) 0.3276(4) 0.0344(13) Uani 1 1 d . . . . .
H29 H 0.763785 0.166708 0.301222 0.041 Uiso 1 1 calc R . . . .
C3 C 0.2422(6) 0.3843(3) 0.4729(4) 0.0327(13) Uani 1 1 d . . . . .
H3 H 0.195165 0.414867 0.437552 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2680(6) 0.0266(3) 0.4589(4) 0.0304(12) Uani 1 1 d . . . . .
C12 C 0.9309(6) 0.2055(3) 0.8420(4) 0.0348(14) Uani 1 1 d . . . . .
H12 H 0.975416 0.194767 0.901246 0.042 Uiso 1 1 calc R . . . .
C31 C 0.1769(6) -0.0224(3) 0.4279(4) 0.0317(13) Uani 1 1 d . . . . .
C27 C 0.3947(6) 0.0071(3) 0.3532(4) 0.0307(12) Uani 1 1 d . . . . .
H27 H 0.353046 -0.029083 0.337297 0.037 Uiso 1 1 calc R . . . .
C16 C 0.7520(6) 0.2987(3) 0.5502(4) 0.0337(13) Uani 1 1 d . . . . .
H16 H 0.697339 0.309959 0.493477 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6389(6) 0.1002(3) 0.2951(4) 0.0323(13) Uani 1 1 d . . . . .
C24 C 0.5293(6) 0.1105(3) 0.4056(4) 0.0281(12) Uani 1 1 d . . . . .
C8 C 0.3848(7) 0.2766(3) 0.7445(4) 0.0370(14) Uani 1 1 d . . . . .
H8 H 0.390562 0.269761 0.804457 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3035(6) 0.3310(3) 0.6099(4) 0.0292(12) Uani 1 1 d . . . . .
C23 C 0.4353(6) 0.0928(3) 0.4469(4) 0.0279(12) Uani 1 1 d . . . . .
C42 C 0.7847(6) 0.0492(3) 0.2259(5) 0.0364(14) Uani 1 1 d . . . . .
H42 H 0.849791 0.048348 0.281906 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5474(5) 0.0793(3) 0.3355(4) 0.0278(12) Uani 1 1 d . . . . .
C30 C 0.6812(6) 0.1786(3) 0.3987(4) 0.0323(13) Uani 1 1 d . . . . .
H30 H 0.728880 0.212583 0.420906 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3175(6) 0.3475(3) 0.4386(4) 0.0304(12) Uani 1 1 d . . . . .
C6 C 0.3756(6) 0.2929(3) 0.5725(4) 0.0307(12) Uani 1 1 d . . . . .
C22 C 0.3642(6) 0.0413(3) 0.4189(4) 0.0277(12) Uani 1 1 d . . . . .
C17 C 0.8612(7) 0.3314(3) 0.5900(4) 0.0379(14) Uani 1 1 d . . . . .
H17 H 0.883581 0.363018 0.559704 0.045 Uiso 1 1 calc R . . . .
C41 C 0.8112(7) 0.0273(3) 0.1517(5) 0.0423(16) Uani 1 1 d . . . . .
H41 H 0.892943 0.010157 0.157905 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3114(6) 0.3203(3) 0.6994(4) 0.0338(13) Uani 1 1 d . . . . .
H9 H 0.264867 0.344113 0.727563 0.041 Uiso 1 1 calc R . . . .
C20 C 0.2573(6) 0.0616(3) 0.5267(4) 0.0329(13) Uani 1 1 d . . . . .
H20 H 0.196127 0.052531 0.556259 0.039 Uiso 1 1 calc R . . . .
C36 C 0.1134(6) -0.0323(3) 0.3388(5) 0.0366(14) Uani 1 1 d . . . . .
H36 H 0.129164 -0.007754 0.295493 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3360(6) 0.1103(3) 0.5518(4) 0.0307(12) Uani 1 1 d . . . . .
H19 H 0.328705 0.132511 0.600159 0.037 Uiso 1 1 calc R . . . .
C18 C 0.9360(6) 0.3175(3) 0.6736(4) 0.0328(13) Uani 1 1 d . . . . .
H18 H 1.009634 0.340385 0.702277 0.039 Uiso 1 1 calc R . . . .
C26 C 0.4815(6) 0.0249(3) 0.3131(4) 0.0297(12) Uani 1 1 d . . . . .
H26 H 0.499106 0.001108 0.269675 0.036 Uiso 1 1 calc R . . . .
C40 C 0.7203(8) 0.0304(3) 0.0702(5) 0.0470(18) Uani 1 1 d . . . . .
H40 H 0.740211 0.016702 0.019724 0.056 Uiso 1 1 calc R . . . .
C1 C 0.3841(6) 0.3008(3) 0.4845(4) 0.0303(12) Uani 1 1 d . . . . .
C32 C 0.1501(7) -0.0584(3) 0.4911(5) 0.0380(15) Uani 1 1 d . . . . .
H32 H 0.191170 -0.051558 0.552234 0.046 Uiso 1 1 calc R . . . .
C35 C 0.0274(7) -0.0778(3) 0.3129(5) 0.0425(16) Uani 1 1 d . . . . .
H35 H -0.014951 -0.084572 0.251849 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6638(6) 0.0722(3) 0.2182(4) 0.0325(13) Uani 1 1 d . . . . .
C33 C 0.0636(7) -0.1042(3) 0.4645(6) 0.0490(19) Uani 1 1 d . . . . .
H33 H 0.046339 -0.128899 0.507067 0.059 Uiso 1 1 calc R . . . .
C34 C 0.0031(7) -0.1133(3) 0.3752(6) 0.0483(18) Uani 1 1 d . . . . .
H34 H -0.056069 -0.144347 0.356725 0.058 Uiso 1 1 calc R . . . .
C38 C 0.5689(8) 0.0729(3) 0.1352(5) 0.0441(17) Uani 1 1 d . . . . .
H38 H 0.484159 0.086468 0.129646 0.053 Uiso 1 1 calc R . . . .
C39 C 0.5984(9) 0.0538(3) 0.0610(5) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.535746 0.056576 0.004184 0.063 Uiso 1 1 calc R . . . .


_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
I3 C11 2.097(6) . ?
I2 C4 2.095(6) . ?
I4 C13 2.094(6) . ?
I1 C2 2.098(6) . ?
Zn1 O1 2.093(4) . ?
Zn1 O2 2.095(4) . ?
Zn1 N3 2.173(5) . ?
Zn1 N4 2.168(5) . ?
Zn1 N1 2.162(5) . ?
Zn1 N2 2.139(5) . ?
O1 C1 1.299(7) . ?
O2 C10 1.280(7) . ?
N3 C23 1.357(8) . ?
N3 C19 1.324(8) . ?
C11 C10 1.398(9) . ?
C11 C12 1.392(9) . ?
C10 C15 1.457(8) . ?
N4 C24 1.374(8) . ?
N4 C30 1.318(8) . ?
C7 H7 0.9500 . ?
C7 N1 1.319(8) . ?
C7 C8 1.411(9) . ?
N1 C6 1.346(8) . ?
N2 C15 1.368(8) . ?
N2 C16 1.318(8) . ?
C4 C3 1.372(9) . ?
C4 C5 1.409(9) . ?
C13 C14 1.419(8) . ?
C13 C12 1.373(9) . ?
C15 C14 1.419(8) . ?
C14 C18 1.415(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(9) . ?
C29 C30 1.389(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(8) . ?
C21 C31 1.486(9) . ?
C21 C22 1.424(8) . ?
C21 C20 1.385(8) . ?
C12 H12 0.9500 . ?
C31 C36 1.390(9) . ?
C31 C32 1.408(9) . ?
C27 H27 0.9500 . ?
C27 C22 1.431(8) . ?
C27 C26 1.357(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(9) . ?
C28 C25 1.427(8) . ?
C28 C37 1.485(9) . ?
C24 C23 1.436(8) . ?
C24 C25 1.395(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(10) . ?
C5 C6 1.428(8) . ?
C5 C9 1.423(9) . ?
C23 C22 1.418(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.396(9) . ?
C42 C37 1.387(9) . ?
C25 C26 1.440(8) . ?
C30 H30 0.9500 . ?
C2 C1 1.381(9) . ?
C6 C1 1.446(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.366(11) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.398(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(10) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.395(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.378(11) . ?
C37 C38 1.400(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(12) . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.390(10) . ?
C39 H39 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
O1 Zn1 O2 164.20(16) . . ?
O1 Zn1 N3 104.75(18) . . ?
O1 Zn1 N4 87.91(18) . . ?
O1 Zn1 N1 77.54(17) . . ?
O1 Zn1 N2 91.17(18) . . ?
O2 Zn1 N3 87.56(17) . . ?
O2 Zn1 N4 104.94(18) . . ?
O2 Zn1 N1 91.21(18) . . ?
O2 Zn1 N2 78.69(17) . . ?
N4 Zn1 N3 75.91(19) . . ?
N1 Zn1 N3 97.70(19) . . ?
N1 Zn1 N4 162.17(19) . . ?
N2 Zn1 N3 161.32(19) . . ?
N2 Zn1 N4 95.33(19) . . ?
N2 Zn1 N1 95.20(19) . . ?
C1 O1 Zn1 114.7(4) . . ?
C10 O2 Zn1 112.8(4) . . ?
C23 N3 Zn1 115.3(4) . . ?
C19 N3 Zn1 127.3(4) . . ?
C19 N3 C23 117.3(5) . . ?
C10 C11 I3 116.8(5) . . ?
C12 C11 I3 119.4(5) . . ?
C12 C11 C10 123.8(6) . . ?
O2 C10 C11 125.9(6) . . ?
O2 C10 C15 120.0(5) . . ?
C11 C10 C15 114.1(5) . . ?
C24 N4 Zn1 115.0(4) . . ?
C30 N4 Zn1 126.6(4) . . ?
C30 N4 C24 118.4(5) . . ?
N1 C7 H7 119.2 . . ?
N1 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C7 N1 Zn1 127.0(4) . . ?
C7 N1 C6 120.1(5) . . ?
C6 N1 Zn1 112.8(4) . . ?
C15 N2 Zn1 111.0(4) . . ?
C16 N2 Zn1 129.2(4) . . ?
C16 N2 C15 119.1(5) . . ?
C3 C4 I2 117.5(5) . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 I2 121.8(4) . . ?
C14 C13 I4 121.0(4) . . ?
C12 C13 I4 119.1(5) . . ?
C12 C13 C14 119.8(6) . . ?
N2 C15 C10 115.2(5) . . ?
N2 C15 C14 121.8(5) . . ?
C14 C15 C10 122.9(5) . . ?
C13 C14 C15 118.1(5) . . ?
C18 C14 C13 125.7(6) . . ?
C18 C14 C15 116.1(5) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C22 C21 C31 122.7(5) . . ?
C20 C21 C31 120.0(5) . . ?
C20 C21 C22 117.3(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C36 C31 C21 122.2(6) . . ?
C36 C31 C32 118.9(6) . . ?
C32 C31 C21 118.8(6) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C22 121.8(6) . . ?
N2 C16 H16 118.4 . . ?
N2 C16 C17 123.1(6) . . ?
C17 C16 H16 118.4 . . ?
C29 C28 C25 117.8(6) . . ?
C29 C28 C37 118.5(6) . . ?
C25 C28 C37 123.6(6) . . ?
N4 C24 C23 116.7(5) . . ?
N4 C24 C25 122.2(5) . . ?
C25 C24 C23 121.0(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C9 126.1(5) . . ?
C9 C5 C6 116.1(6) . . ?
N3 C23 C24 117.0(5) . . ?
N3 C23 C22 123.5(5) . . ?
C22 C23 C24 119.5(5) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C37 C42 C41 120.2(7) . . ?
C28 C25 C26 123.4(5) . . ?
C24 C25 C28 118.3(6) . . ?
C24 C25 C26 118.1(5) . . ?
N4 C30 C29 123.4(6) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C3 C2 I1 116.7(5) . . ?
C1 C2 I1 120.1(4) . . ?
C1 C2 C3 122.9(6) . . ?
N1 C6 C5 122.1(6) . . ?
N1 C6 C1 115.5(5) . . ?
C5 C6 C1 122.3(6) . . ?
C21 C22 C27 124.2(6) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C27 118.0(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.5(7) . . ?
C40 C41 H41 119.7 . . ?
C8 C9 C5 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C5 C9 H9 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
N3 C19 C20 123.6(6) . . ?
N3 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C14 C18 H18 119.6 . . ?
C17 C18 C14 120.9(6) . . ?
C17 C18 H18 119.6 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.1(6) . . ?
C39 C40 H40 120.0 . . ?
O1 C1 C2 124.9(6) . . ?
O1 C1 C6 119.4(5) . . ?
C2 C1 C6 115.6(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
C42 C37 C28 120.4(6) . . ?
C42 C37 C38 119.1(6) . . ?
C38 C37 C28 120.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(7) . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38 119.9 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I3 C11 C10 O2 1.2(9) . . . . ?
I3 C11 C10 C15 -178.9(4) . . . . ?
I3 C11 C12 C13 177.1(5) . . . . ?
I2 C4 C3 C2 173.6(5) . . . . ?
I2 C4 C5 C6 -175.6(4) . . . . ?
I2 C4 C5 C9 1.7(9) . . . . ?
I4 C13 C14 C15 -175.6(4) . . . . ?
I4 C13 C14 C18 2.1(8) . . . . ?
I4 C13 C12 C11 177.6(5) . . . . ?
I1 C2 C1 O1 -7.1(9) . . . . ?
I1 C2 C1 C6 171.7(4) . . . . ?
Zn1 O1 C1 C2 177.2(5) . . . . ?
Zn1 O1 C1 C6 -1.7(7) . . . . ?
Zn1 O2 C10 C11 166.1(5) . . . . ?
Zn1 O2 C10 C15 -13.9(7) . . . . ?
Zn1 N3 C23 C24 -2.5(7) . . . . ?
Zn1 N3 C23 C22 177.5(5) . . . . ?
Zn1 N3 C19 C20 -179.7(5) . . . . ?
Zn1 N4 C24 C23 0.5(7) . . . . ?
Zn1 N4 C24 C25 178.8(4) . . . . ?
Zn1 N4 C30 C29 -177.4(5) . . . . ?
Zn1 N1 C6 C5 -178.0(4) . . . . ?
Zn1 N1 C6 C1 -1.2(7) . . . . ?
Zn1 N2 C15 C10 7.5(6) . . . . ?
Zn1 N2 C15 C14 -171.2(4) . . . . ?
Zn1 N2 C16 C17 172.9(5) . . . . ?
O2 C10 C15 N2 4.2(8) . . . . ?
O2 C10 C15 C14 -177.1(5) . . . . ?
N3 C23 C22 C21 2.7(9) . . . . ?
N3 C23 C22 C27 -176.5(6) . . . . ?
C11 C10 C15 N2 -175.8(5) . . . . ?
C11 C10 C15 C14 3.0(8) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C10 C15 C14 C13 -3.3(8) . . . . ?
C10 C15 C14 C18 178.8(5) . . . . ?
N4 C24 C23 N3 1.3(8) . . . . ?
N4 C24 C23 C22 -178.7(5) . . . . ?
N4 C24 C25 C28 -0.5(9) . . . . ?
N4 C24 C25 C26 174.0(5) . . . . ?
C7 N1 C6 C5 -2.4(9) . . . . ?
C7 N1 C6 C1 174.4(6) . . . . ?
C7 C8 C9 C5 -0.6(10) . . . . ?
N1 C7 C8 C9 -0.9(10) . . . . ?
N1 C6 C1 O1 2.0(8) . . . . ?
N1 C6 C1 C2 -177.0(5) . . . . ?
N2 C15 C14 C13 175.4(5) . . . . ?
N2 C15 C14 C18 -2.5(8) . . . . ?
N2 C16 C17 C18 -3.8(10) . . . . ?
C4 C3 C2 I1 -171.3(5) . . . . ?
C4 C3 C2 C1 2.8(10) . . . . ?
C4 C5 C6 N1 178.6(6) . . . . ?
C4 C5 C6 C1 2.0(9) . . . . ?
C4 C5 C9 C8 -176.9(6) . . . . ?
C13 C14 C18 C17 -176.6(6) . . . . ?
C15 N2 C16 C17 2.4(9) . . . . ?
C15 C14 C18 C17 1.1(9) . . . . ?
C14 C13 C12 C11 0.6(9) . . . . ?
C29 C28 C25 C24 -0.6(9) . . . . ?
C29 C28 C25 C26 -174.7(6) . . . . ?
C29 C28 C37 C42 66.2(8) . . . . ?
C29 C28 C37 C38 -108.5(8) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
C3 C4 C5 C9 175.9(6) . . . . ?
C3 C2 C1 O1 178.9(6) . . . . ?
C3 C2 C1 C6 -2.2(9) . . . . ?
C21 C31 C36 C35 -178.8(6) . . . . ?
C21 C31 C32 C33 179.0(6) . . . . ?
C21 C20 C19 N3 2.6(10) . . . . ?
C12 C11 C10 O2 179.2(6) . . . . ?
C12 C11 C10 C15 -0.9(9) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C12 C13 C14 C18 179.1(6) . . . . ?
C31 C21 C22 C27 -8.3(9) . . . . ?
C31 C21 C22 C23 172.6(6) . . . . ?
C31 C21 C20 C19 -175.1(6) . . . . ?
C31 C36 C35 C34 0.6(10) . . . . ?
C31 C32 C33 C34 -0.9(11) . . . . ?
C16 N2 C15 C10 179.6(5) . . . . ?
C16 N2 C15 C14 0.8(8) . . . . ?
C16 C17 C18 C14 1.9(10) . . . . ?
C28 C29 C30 N4 -1.9(10) . . . . ?
C28 C25 C26 C27 -179.6(6) . . . . ?
C28 C37 C38 C39 171.2(7) . . . . ?
C24 N4 C30 C29 0.9(9) . . . . ?
C24 C23 C22 C21 -177.3(5) . . . . ?
C24 C23 C22 C27 3.5(9) . . . . ?
C24 C25 C26 C27 6.3(9) . . . . ?
C8 C7 N1 Zn1 177.3(5) . . . . ?
C8 C7 N1 C6 2.4(9) . . . . ?
C5 C4 C3 C2 -0.8(9) . . . . ?
C5 C6 C1 O1 178.7(5) . . . . ?
C5 C6 C1 C2 -0.2(9) . . . . ?
C23 N3 C19 C20 -4.4(9) . . . . ?
C23 C24 C25 C28 177.7(5) . . . . ?
C23 C24 C25 C26 -7.8(8) . . . . ?
C42 C41 C40 C39 -2.3(11) . . . . ?
C42 C37 C38 C39 -3.7(11) . . . . ?
C25 C28 C37 C42 -116.6(7) . . . . ?
C25 C28 C37 C38 68.7(9) . . . . ?
C25 C24 C23 N3 -177.0(5) . . . . ?
C25 C24 C23 C22 3.0(9) . . . . ?
C30 N4 C24 C23 -178.0(6) . . . . ?
C30 N4 C24 C25 0.3(9) . . . . ?
C30 C29 C28 C25 1.7(10) . . . . ?
C30 C29 C28 C37 179.1(6) . . . . ?
C6 C5 C9 C8 0.5(9) . . . . ?
C22 C21 C31 C36 -44.8(9) . . . . ?
C22 C21 C31 C32 137.8(6) . . . . ?
C22 C21 C20 C19 2.0(9) . . . . ?
C22 C27 C26 C25 0.3(9) . . . . ?
C41 C42 C37 C28 -174.5(6) . . . . ?
C41 C42 C37 C38 0.3(10) . . . . ?
C41 C40 C39 C38 -1.1(12) . . . . ?
C9 C5 C6 N1 0.9(9) . . . . ?
C9 C5 C6 C1 -175.6(6) . . . . ?
C20 C21 C31 C36 132.1(7) . . . . ?
C20 C21 C31 C32 -45.3(9) . . . . ?
C20 C21 C22 C27 174.8(6) . . . . ?
C20 C21 C22 C23 -4.4(8) . . . . ?
C36 C31 C32 C33 1.5(10) . . . . ?
C36 C35 C34 C33 0.0(11) . . . . ?
C19 N3 C23 C24 -178.3(5) . . . . ?
C19 N3 C23 C22 1.7(9) . . . . ?
C26 C27 C22 C21 175.7(6) . . . . ?
C26 C27 C22 C23 -5.1(9) . . . . ?
C32 C31 C36 C35 -1.4(10) . . . . ?
C32 C33 C34 C35 0.1(11) . . . . ?
C37 C28 C25 C24 -177.8(6) . . . . ?
C37 C28 C25 C26 8.1(9) . . . . ?
C37 C42 C41 C40 2.7(10) . . . . ?
C37 C38 C39 C40 4.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2233925'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 Cl2 I2 N4 O2 Zn'
_chemical_formula_sum            'C28 H16 Cl2 I2 N4 O2 Zn'
_chemical_formula_weight         830.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4975 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2339(4)
_cell_length_b                   16.1890(4)
_cell_length_c                   22.6467(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5585.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.956
_cell_measurement_theta_min      3.396
_shelx_estimated_absorpt_T_max   0.268
_shelx_estimated_absorpt_T_min   0.083
_exptl_absorpt_coefficient_mu    13.730
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.4008.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.016
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5253
_reflns_number_total             5711
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.194
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+15.3251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C20(H20), C3(H3), C26(H26), C12(H12), C22(H22),
 C8(H8), C28(H28), C21(H21), C16(H16), C7(H7), C27(H27), C25(H25), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I2 I 0.09610(2) 0.53467(2) 0.45522(2) 0.02993(11) Uani 1 1 d . . . . .
I1 I 0.47925(2) 0.54375(2) 0.68575(2) 0.03410(12) Uani 1 1 d . . . . .
Zn1 Zn 0.27450(4) 0.75471(3) 0.57673(2) 0.01716(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22983(8) 0.61651(8) 0.86701(4) 0.0340(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34698(9) 0.63764(8) 0.28497(4) 0.0404(3) Uani 1 1 d . . . . .
O2 O 0.20717(19) 0.66953(16) 0.52725(11) 0.0195(6) Uani 1 1 d . . . . .
O1 O 0.35182(19) 0.67480(17) 0.62335(11) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.1919(2) 0.8531(2) 0.54260(13) 0.0213(7) Uani 1 1 d . . . . .
N3 N 0.3348(2) 0.8680(2) 0.60892(13) 0.0188(7) Uani 1 1 d . U . . .
N2 N 0.3527(2) 0.7544(2) 0.49698(15) 0.0220(7) Uani 1 1 d . . . . .
N1 N 0.2032(2) 0.7477(2) 0.66006(14) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.4054(3) 0.8700(3) 0.64427(17) 0.0249(9) Uani 1 1 d . . . . .
H19 H 0.435910 0.820076 0.652233 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4249(3) 0.7487(3) 0.3845(2) 0.0313(10) Uani 1 1 d . . . . .
H18 H 0.449357 0.748224 0.345928 0.038 Uiso 1 1 calc R . . . .
C17 C 0.4629(3) 0.7956(3) 0.4277(2) 0.0333(10) Uani 1 1 d . . . . .
H17 H 0.514365 0.826809 0.419831 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2920(3) 0.9386(2) 0.59697(16) 0.0211(8) Uani 1 1 d . . . . .
C11 C 0.2007(3) 0.6110(3) 0.43067(17) 0.0224(8) Uani 1 1 d . . . . .
C14 C 0.3496(3) 0.7011(3) 0.39675(17) 0.0246(9) Uani 1 1 d . . . . .
C20 C 0.4352(3) 0.9421(3) 0.66932(18) 0.0297(10) Uani 1 1 d . . . . .
H20 H 0.485605 0.942004 0.693987 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3389(3) 0.5946(3) 0.77439(18) 0.0261(9) Uani 1 1 d . . . . .
H3 H 0.370826 0.559125 0.799941 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2369(3) 0.6621(2) 0.47338(16) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.3682(3) 0.6070(3) 0.71584(17) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.3259(3) 0.6602(2) 0.67659(16) 0.0184(8) Uani 1 1 d . . . . .
C26 C 0.1077(3) 0.9862(3) 0.4910(2) 0.0320(10) Uani 1 1 d . . . . .
H26 H 0.079885 1.031997 0.472554 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2159(3) 0.6872(3) 0.75800(17) 0.0210(8) Uani 1 1 d . . . . .
C12 C 0.2348(3) 0.6043(3) 0.37269(18) 0.0273(9) Uani 1 1 d . . . . .
H12 H 0.207468 0.568413 0.345046 0.033 Uiso 1 1 calc R . . . .
C22 C 0.3191(3) 1.0138(3) 0.62065(19) 0.0304(10) Uani 1 1 d . . . . .
H22 H 0.288842 1.063430 0.611229 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0982(3) 0.7807(3) 0.7350(2) 0.0313(10) Uani 1 1 d . . . . .
H8 H 0.046915 0.810169 0.746179 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3063(3) 0.6488(3) 0.35641(17) 0.0275(9) Uani 1 1 d . . . . .
C24 C 0.2164(3) 0.9309(3) 0.55624(17) 0.0215(8) Uani 1 1 d . . . . .
C28 C 0.1259(3) 0.8420(3) 0.50442(18) 0.0253(9) Uani 1 1 d . . . . .
H28 H 0.107896 0.787167 0.495773 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3906(4) 1.0149(3) 0.65810(19) 0.0341(11) Uani 1 1 d . . . . .
H21 H 0.409013 1.065106 0.675966 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4241(3) 0.7966(3) 0.48413(19) 0.0273(9) Uani 1 1 d . . . . .
H16 H 0.450554 0.829065 0.514200 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2645(3) 0.6335(3) 0.79472(18) 0.0262(9) Uani 1 1 d . . . . .
C7 C 0.1325(3) 0.7881(3) 0.67761(18) 0.0256(9) Uani 1 1 d . . . . .
H7 H 0.103688 0.823596 0.650387 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2467(3) 0.6988(2) 0.69932(16) 0.0173(8) Uani 1 1 d . . . . .
C27 C 0.0825(3) 0.9066(3) 0.47692(19) 0.0300(10) Uani 1 1 d . . . . .
H27 H 0.036869 0.896431 0.449263 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1735(3) 0.9990(3) 0.5320(2) 0.0304(10) Uani 1 1 d . . . . .
H25 H 0.189323 1.053455 0.543441 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1400(3) 0.7301(3) 0.77470(19) 0.0286(10) Uani 1 1 d . . . . .
H9 H 0.117472 0.724259 0.813579 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3143(3) 0.7071(2) 0.45466(16) 0.0191(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C11 2.092(4) . ?
I1 C2 2.092(4) . ?
Zn1 O2 2.052(3) . ?
Zn1 O1 2.044(3) . ?
Zn1 N4 2.173(3) . ?
Zn1 N3 2.176(3) . ?
Zn1 N2 2.163(4) . ?
Zn1 N1 2.180(3) . ?
Cl1 C4 1.742(4) . ?
Cl2 C13 1.742(4) . ?
O2 C10 1.307(5) . ?
O1 C1 1.291(5) . ?
N4 C24 1.349(6) . ?
N4 C28 1.338(6) . ?
N3 C19 1.342(6) . ?
N3 C23 1.344(5) . ?
N2 C16 1.317(6) . ?
N2 C15 1.360(5) . ?
N1 C7 1.321(6) . ?
N1 C6 1.362(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(7) . ?
C18 C14 1.408(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(6) . ?
C23 C22 1.393(6) . ?
C23 C24 1.481(6) . ?
C11 C10 1.387(5) . ?
C11 C12 1.416(6) . ?
C14 C13 1.410(6) . ?
C14 C15 1.421(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.414(5) . ?
C3 C4 1.375(7) . ?
C10 C15 1.449(6) . ?
C2 C1 1.395(5) . ?
C1 C6 1.453(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(7) . ?
C26 C25 1.381(7) . ?
C5 C4 1.413(6) . ?
C5 C6 1.422(5) . ?
C5 C9 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.407(6) . ?
C8 C9 1.372(6) . ?
C24 C25 1.395(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(6) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C27 H27 0.9500 . ?
C25 H25 0.9500 . ?
C9 H9 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 N4 90.52(12) . . ?
O2 Zn1 N3 163.77(12) . . ?
O2 Zn1 N2 79.51(12) . . ?
O2 Zn1 N1 100.88(12) . . ?
O1 Zn1 O2 98.33(12) . . ?
O1 Zn1 N4 169.11(12) . . ?
O1 Zn1 N3 96.72(12) . . ?
O1 Zn1 N2 96.46(12) . . ?
O1 Zn1 N1 78.87(12) . . ?
N4 Zn1 N3 75.27(13) . . ?
N4 Zn1 N1 93.29(12) . . ?
N3 Zn1 N1 87.93(12) . . ?
N2 Zn1 N4 91.36(12) . . ?
N2 Zn1 N3 92.83(12) . . ?
N2 Zn1 N1 175.33(13) . . ?
C10 O2 Zn1 113.5(3) . . ?
C1 O1 Zn1 115.0(3) . . ?
C24 N4 Zn1 116.2(3) . . ?
C28 N4 Zn1 124.5(3) . . ?
C28 N4 C24 118.8(4) . . ?
C19 N3 Zn1 124.0(3) . . ?
C19 N3 C23 119.2(4) . . ?
C23 N3 Zn1 116.4(3) . . ?
C16 N2 Zn1 129.7(3) . . ?
C16 N2 C15 119.5(4) . . ?
C15 N2 Zn1 110.6(3) . . ?
C7 N1 Zn1 129.8(3) . . ?
C7 N1 C6 119.2(3) . . ?
C6 N1 Zn1 110.6(3) . . ?
N3 C19 H19 118.9 . . ?
N3 C19 C20 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C14 120.5(4) . . ?
C14 C18 H18 119.8 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
N3 C23 C22 121.6(4) . . ?
N3 C23 C24 115.5(4) . . ?
C22 C23 C24 122.9(4) . . ?
C10 C11 I2 118.0(3) . . ?
C10 C11 C12 123.2(4) . . ?
C12 C11 I2 118.7(3) . . ?
C18 C14 C13 125.6(4) . . ?
C18 C14 C15 116.9(4) . . ?
C13 C14 C15 117.5(4) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(5) . . ?
C21 C20 H20 120.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
O2 C10 C11 124.6(4) . . ?
O2 C10 C15 120.6(3) . . ?
C11 C10 C15 114.8(3) . . ?
C3 C2 I1 119.5(3) . . ?
C1 C2 I1 117.9(3) . . ?
C1 C2 C3 122.6(4) . . ?
O1 C1 C2 124.5(4) . . ?
O1 C1 C6 120.4(3) . . ?
C2 C1 C6 115.1(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C4 C5 C6 117.3(4) . . ?
C9 C5 C4 125.4(4) . . ?
C9 C5 C6 117.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H22 120.6 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C14 C13 Cl2 119.9(4) . . ?
C12 C13 Cl2 118.9(3) . . ?
C12 C13 C14 121.2(4) . . ?
N4 C24 C23 115.9(4) . . ?
N4 C24 C25 121.2(4) . . ?
C25 C24 C23 122.9(4) . . ?
N4 C28 H28 118.4 . . ?
N4 C28 C27 123.2(4) . . ?
C27 C28 H28 118.4 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
N2 C16 C17 122.8(4) . . ?
N2 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C3 C4 Cl1 119.5(3) . . ?
C3 C4 C5 121.1(4) . . ?
C5 C4 Cl1 119.4(3) . . ?
N1 C7 C8 122.6(4) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
N1 C6 C1 115.0(3) . . ?
N1 C6 C5 121.7(4) . . ?
C5 C6 C1 123.3(3) . . ?
C26 C27 C28 117.9(4) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
N2 C15 C14 121.7(4) . . ?
N2 C15 C10 115.3(3) . . ?
C14 C15 C10 123.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 C11 C10 O2 -4.0(5) . . . . ?
I2 C11 C10 C15 174.3(3) . . . . ?
I2 C11 C12 C13 -175.6(3) . . . . ?
I1 C2 C1 O1 -1.9(6) . . . . ?
I1 C2 C1 C6 176.9(3) . . . . ?
Zn1 O2 C10 C11 -177.6(3) . . . . ?
Zn1 O2 C10 C15 4.3(4) . . . . ?
Zn1 O1 C1 C2 179.3(3) . . . . ?
Zn1 O1 C1 C6 0.5(5) . . . . ?
Zn1 N4 C24 C23 -5.1(4) . . . . ?
Zn1 N4 C24 C25 173.6(3) . . . . ?
Zn1 N4 C28 C27 -170.4(3) . . . . ?
Zn1 N3 C19 C20 -172.0(3) . . . . ?
Zn1 N3 C23 C22 173.0(3) . . . . ?
Zn1 N3 C23 C24 -8.4(4) . . . . ?
Zn1 N2 C16 C17 -173.6(3) . . . . ?
Zn1 N2 C15 C14 175.8(3) . . . . ?
Zn1 N2 C15 C10 -5.8(4) . . . . ?
Zn1 N1 C7 C8 -175.2(3) . . . . ?
Zn1 N1 C6 C1 -2.9(4) . . . . ?
Zn1 N1 C6 C5 177.1(3) . . . . ?
O2 C10 C15 N2 1.3(5) . . . . ?
O2 C10 C15 C14 179.7(4) . . . . ?
O1 C1 C6 N1 1.8(5) . . . . ?
O1 C1 C6 C5 -178.2(4) . . . . ?
N4 C24 C25 C26 -3.3(6) . . . . ?
N4 C28 C27 C26 -1.6(6) . . . . ?
N3 C19 C20 C21 0.4(6) . . . . ?
N3 C23 C22 C21 -1.2(6) . . . . ?
N3 C23 C24 N4 8.9(5) . . . . ?
N3 C23 C24 C25 -169.7(4) . . . . ?
C19 N3 C23 C22 -0.4(6) . . . . ?
C19 N3 C23 C24 178.3(3) . . . . ?
C19 C20 C21 C22 -1.9(7) . . . . ?
C18 C17 C16 N2 -0.1(7) . . . . ?
C18 C14 C13 Cl2 1.3(6) . . . . ?
C18 C14 C13 C12 179.0(4) . . . . ?
C18 C14 C15 N2 -2.1(6) . . . . ?
C18 C14 C15 C10 179.6(4) . . . . ?
C17 C18 C14 C13 -178.1(5) . . . . ?
C17 C18 C14 C15 2.4(7) . . . . ?
C23 N3 C19 C20 0.8(6) . . . . ?
C23 C22 C21 C20 2.3(7) . . . . ?
C23 C24 C25 C26 175.3(4) . . . . ?
C11 C10 C15 N2 -177.0(4) . . . . ?
C11 C10 C15 C14 1.4(6) . . . . ?
C11 C12 C13 Cl2 179.2(3) . . . . ?
C11 C12 C13 C14 1.5(7) . . . . ?
C14 C18 C17 C16 -1.4(7) . . . . ?
C3 C2 C1 O1 178.2(4) . . . . ?
C3 C2 C1 C6 -3.0(6) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C2 C3 C4 Cl1 179.7(3) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C2 C1 C6 N1 -177.1(4) . . . . ?
C2 C1 C6 C5 2.9(6) . . . . ?
C12 C11 C10 O2 -179.8(4) . . . . ?
C12 C11 C10 C15 -1.5(6) . . . . ?
C22 C23 C24 N4 -172.4(4) . . . . ?
C22 C23 C24 C25 8.9(6) . . . . ?
C13 C14 C15 N2 178.4(4) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C24 N4 C28 C27 1.6(6) . . . . ?
C24 C23 C22 C21 -179.7(4) . . . . ?
C28 N4 C24 C23 -177.8(3) . . . . ?
C28 N4 C24 C25 0.9(6) . . . . ?
C16 N2 C15 C14 0.6(6) . . . . ?
C16 N2 C15 C10 179.1(4) . . . . ?
C4 C3 C2 I1 -178.0(3) . . . . ?
C4 C3 C2 C1 1.9(7) . . . . ?
C4 C5 C6 N1 178.3(4) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C4 C5 C9 C8 -179.9(4) . . . . ?
C7 N1 C6 C1 -177.2(4) . . . . ?
C7 N1 C6 C5 2.9(6) . . . . ?
C7 C8 C9 C5 0.3(7) . . . . ?
C6 N1 C7 C8 -2.2(7) . . . . ?
C6 C5 C4 Cl1 -179.8(3) . . . . ?
C6 C5 C4 C3 0.4(6) . . . . ?
C6 C5 C9 C8 0.3(6) . . . . ?
C27 C26 C25 C24 3.2(7) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C9 C5 C4 Cl1 0.4(6) . . . . ?
C9 C5 C4 C3 -179.3(4) . . . . ?
C9 C5 C6 N1 -1.9(6) . . . . ?
C9 C5 C6 C1 178.1(4) . . . . ?
C9 C8 C7 N1 0.6(7) . . . . ?
C15 N2 C16 C17 0.5(7) . . . . ?
C15 C14 C13 Cl2 -179.2(3) . . . . ?
C15 C14 C13 C12 -1.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1017_18_0m
_database_code_depnum_ccdc_archive 'CCDC 2233922'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Cl4 N4 O2 Zn'
_chemical_formula_sum            'C30 H20 Cl4 N4 O2 Zn'
_chemical_formula_weight         675.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   7.8637(2)
_cell_length_b                   26.8187(7)
_cell_length_c                   13.3443(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.9651(10)
_cell_angle_gamma                90
_cell_volume                     2812.58(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0488 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.4022.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22511
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2600
_reflns_number_total             2888
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+2.1096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C12(H12), C7(H7), C10(H10), C8(H8), C3(H3)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.66453(2) 0.750000 0.02998(9) Uani 1 2 d S T P . .
Cl1 Cl 1.36415(5) 0.62782(2) 0.44961(3) 0.04004(12) Uani 1 1 d . . . . .
Cl2 Cl 0.84034(6) 0.50726(2) 0.34130(3) 0.04107(12) Uani 1 1 d . . . . .
O1 O 1.14883(15) 0.65312(4) 0.62462(9) 0.0333(3) Uani 1 1 d . . . . .
N2 N 1.14910(17) 0.72772(5) 0.79993(10) 0.0316(3) Uani 1 1 d . . . . .
C14 C 1.0846(2) 0.77279(6) 0.77725(12) 0.0303(3) Uani 1 1 d . . . . .
C6 C 0.9232(2) 0.59727(6) 0.58008(12) 0.0302(3) Uani 1 1 d . . . . .
C1 C 1.0859(2) 0.62086(6) 0.56194(12) 0.0306(3) Uani 1 1 d . . . . .
C5 C 0.8470(2) 0.56153(6) 0.51402(13) 0.0320(3) Uani 1 1 d . . . . .
C4 C 0.9327(2) 0.54984(6) 0.42592(13) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.6938(2) 0.53946(7) 0.54378(13) 0.0363(4) Uani 1 1 d . . . . .
H9 H 0.638740 0.515249 0.502078 0.044 Uiso 1 1 calc R . . . .
C2 C 1.1628(2) 0.60468(6) 0.47500(13) 0.0325(4) Uani 1 1 d . . . . .
C13 C 1.1729(2) 0.81599(6) 0.80294(13) 0.0351(4) Uani 1 1 d . . . . .
H13 H 1.125916 0.847723 0.786672 0.042 Uiso 1 1 calc R . . . .
C12 C 1.3299(2) 0.81247(7) 0.85241(14) 0.0381(4) Uani 1 1 d . . . . .
H12 H 1.390774 0.841887 0.870529 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7070(2) 0.58908(6) 0.69227(13) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.657922 0.598531 0.753489 0.040 Uiso 1 1 calc R . . . .
C11 C 1.3988(2) 0.76598(7) 0.87569(13) 0.0352(4) Uani 1 1 d . . . . .
C10 C 1.3014(2) 0.72493(7) 0.84765(13) 0.0353(4) Uani 1 1 d . . . . .
H10 H 1.345476 0.692765 0.863256 0.042 Uiso 1 1 calc R . . . .
C15 C 1.5700(2) 0.75977(7) 0.92797(16) 0.0442(4) Uani 1 1 d . . . . .
H15A H 1.652195 0.782162 0.897653 0.066 Uiso 1 1 calc GR . . . .
H15B H 1.608071 0.725183 0.921128 0.066 Uiso 1 1 calc GR . . . .
H15C H 1.561167 0.767915 0.999198 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.6246(2) 0.55280(7) 0.63235(14) 0.0373(4) Uani 1 1 d . . . . .
H8 H 0.522205 0.537763 0.653089 0.045 Uiso 1 1 calc R . . . .
C3 C 1.0882(2) 0.57044(6) 0.40747(13) 0.0341(4) Uani 1 1 d . . . . .
H3 H 1.145547 0.561447 0.348621 0.041 Uiso 1 1 calc R . . . .
N1 N 0.85040(17) 0.61059(5) 0.66672(10) 0.0308(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0969(12) 2_756 ?
Zn1 O1 2.0969(12) . ?
Zn1 N2 2.1534(14) 2_756 ?
Zn1 N2 2.1534(14) . ?
Zn1 N1 2.1499(14) . ?
Zn1 N1 2.1500(14) 2_756 ?
Cl1 C2 1.7445(17) . ?
Cl2 C4 1.7465(17) . ?
O1 C1 1.290(2) . ?
N2 C14 1.341(2) . ?
N2 C10 1.339(2) . ?
C14 C14 1.495(3) 2_756 ?
C14 C13 1.388(2) . ?
C6 C1 1.455(2) . ?
C6 C5 1.421(2) . ?
C6 N1 1.356(2) . ?
C1 C2 1.396(2) . ?
C5 C4 1.410(2) . ?
C5 C9 1.411(2) . ?
C4 C3 1.372(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.366(3) . ?
C2 C3 1.401(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(2) . ?
C7 N1 1.321(2) . ?
C11 C10 1.385(2) . ?
C11 C15 1.504(2) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8 0.9500 . ?
C3 H3 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
O1 Zn1 O1 163.22(7) 2_756 . ?
O1 Zn1 N2 92.80(5) 2_756 2_756 ?
O1 Zn1 N2 100.42(5) . 2_756 ?
O1 Zn1 N2 100.42(5) 2_756 . ?
O1 Zn1 N2 92.80(5) . . ?
O1 Zn1 N1 90.22(5) 2_756 . ?
O1 Zn1 N1 78.45(5) 2_756 2_756 ?
O1 Zn1 N1 90.22(5) . 2_756 ?
O1 Zn1 N1 78.45(5) . . ?
N2 Zn1 N2 76.18(7) . 2_756 ?
N1 Zn1 N2 166.40(5) 2_756 2_756 ?
N1 Zn1 N2 95.00(5) 2_756 . ?
N1 Zn1 N2 95.00(5) . 2_756 ?
N1 Zn1 N2 166.40(5) . . ?
N1 Zn1 N1 95.42(7) . 2_756 ?
C1 O1 Zn1 113.76(10) . . ?
C14 N2 Zn1 116.22(11) . . ?
C10 N2 Zn1 124.87(11) . . ?
C10 N2 C14 118.86(14) . . ?
N2 C14 C14 115.67(9) . 2_756 ?
N2 C14 C13 120.97(14) . . ?
C13 C14 C14 123.36(10) . 2_756 ?
C5 C6 C1 123.01(15) . . ?
N1 C6 C1 115.27(15) . . ?
N1 C6 C5 121.69(15) . . ?
O1 C1 C6 120.24(15) . . ?
O1 C1 C2 125.44(15) . . ?
C2 C1 C6 114.31(15) . . ?
C4 C5 C6 117.62(15) . . ?
C4 C5 C9 125.33(16) . . ?
C9 C5 C6 117.02(15) . . ?
C5 C4 Cl2 118.97(13) . . ?
C3 C4 Cl2 120.05(13) . . ?
C3 C4 C5 120.97(16) . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.21(16) . . ?
C8 C9 H9 119.9 . . ?
C1 C2 Cl1 118.21(13) . . ?
C1 C2 C3 123.67(15) . . ?
C3 C2 Cl1 118.11(13) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.45(16) . . ?
C12 C13 H13 120.3 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.18(16) . . ?
C11 C12 H12 119.9 . . ?
C8 C7 H7 118.8 . . ?
N1 C7 H7 118.8 . . ?
N1 C7 C8 122.49(16) . . ?
C12 C11 C15 122.61(16) . . ?
C10 C11 C12 116.41(15) . . ?
C10 C11 C15 120.99(16) . . ?
N2 C10 C11 124.13(16) . . ?
N2 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 C7 118.96(16) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C4 C3 C2 120.32(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 N1 Zn1 112.24(11) . . ?
C7 N1 Zn1 128.09(12) . . ?
C7 N1 C6 119.61(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 1.84(18) . . . . ?
Zn1 O1 C1 C2 -176.85(13) . . . . ?
Zn1 N2 C14 C14 1.6(2) . . . 2_756 ?
Zn1 N2 C14 C13 -177.86(13) . . . . ?
Zn1 N2 C10 C11 177.28(13) . . . . ?
Cl1 C2 C3 C4 177.71(13) . . . . ?
Cl2 C4 C3 C2 179.90(13) . . . . ?
O1 C1 C2 Cl1 2.4(2) . . . . ?
O1 C1 C2 C3 -178.34(16) . . . . ?
N2 C14 C13 C12 0.2(3) . . . . ?
C14 N2 C10 C11 0.0(3) . . . . ?
C14 C14 C13 C12 -179.26(19) 2_756 . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C6 C1 C2 Cl1 -176.37(11) . . . . ?
C6 C1 C2 C3 2.9(2) . . . . ?
C6 C5 C4 Cl2 -178.39(12) . . . . ?
C6 C5 C4 C3 3.2(2) . . . . ?
C6 C5 C9 C8 0.3(3) . . . . ?
C1 C6 C5 C4 -1.7(2) . . . . ?
C1 C6 C5 C9 176.35(15) . . . . ?
C1 C6 N1 Zn1 1.08(17) . . . . ?
C1 C6 N1 C7 -176.35(14) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C5 C6 C1 O1 179.94(15) . . . . ?
C5 C6 C1 C2 -1.2(2) . . . . ?
C5 C6 N1 Zn1 179.15(12) . . . . ?
C5 C6 N1 C7 1.7(2) . . . . ?
C5 C4 C3 C2 -1.7(3) . . . . ?
C5 C9 C8 C7 0.7(3) . . . . ?
C4 C5 C9 C8 178.19(17) . . . . ?
C9 C5 C4 Cl2 3.7(2) . . . . ?
C9 C5 C4 C3 -174.67(17) . . . . ?
C13 C12 C11 C10 -0.6(3) . . . . ?
C13 C12 C11 C15 179.05(18) . . . . ?
C12 C11 C10 N2 0.5(3) . . . . ?
C10 N2 C14 C14 179.16(17) . . . 2_756 ?
C10 N2 C14 C13 -0.3(3) . . . . ?
C15 C11 C10 N2 -179.19(17) . . . . ?
C8 C7 N1 Zn1 -177.57(13) . . . . ?
C8 C7 N1 C6 -0.6(2) . . . . ?
N1 C6 C1 O1 -2.0(2) . . . . ?
N1 C6 C1 C2 176.81(14) . . . . ?
N1 C6 C5 C4 -179.62(15) . . . . ?
N1 C6 C5 C9 -1.6(2) . . . . ?
N1 C7 C8 C9 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2233923'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Cl4 N4 O2 Zn'
_chemical_formula_sum            'C42 H24 Cl4 N4 O2 Zn'
_chemical_formula_weight         823.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.6616(6)
_cell_length_b                   22.4031(13)
_cell_length_c                   15.5392(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.604(2)
_cell_angle_gamma                90
_cell_volume                     3537.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.952
_cell_measurement_theta_min      2.595
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.449
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7464.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31840
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.022
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6742
_reflns_number_total             7204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+2.0562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C7(H7), C8(H8), C30(H30), C26(H26), C42(H42), C18(H18), C23(H23),
 C35(H35), C9(H9), C40(H40), C16(H16), C22(H22), C41(H41), C34(H34), C3(H3),
 C27(H27), C39(H39), C17(H17), C12(H12), C19(H19), C21(H21), C20(H20), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.03453(2) 0.19733(2) -0.44474(2) 0.02019(7) Uani 1 1 d . . . . .
Cl2 Cl -0.36628(5) 0.43168(2) -0.38476(3) 0.03620(11) Uani 1 1 d . . . . .
Cl1 Cl -0.18644(5) 0.36499(2) -0.65731(3) 0.03813(12) Uani 1 1 d . . . . .
Cl4 Cl 0.60652(4) 0.28637(2) -0.11608(3) 0.03672(11) Uani 1 1 d . . . . .
Cl3 Cl 0.26583(5) 0.10452(2) -0.14137(3) 0.04257(12) Uani 1 1 d . . . . .
O1 O -0.06050(11) 0.26354(5) -0.53407(7) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.13938(11) 0.15136(5) -0.32869(8) 0.0251(2) Uani 1 1 d . . . . .
N4 N -0.09544(13) 0.12073(6) -0.48445(9) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.08703(13) 0.15771(6) -0.55792(9) 0.0212(3) Uani 1 1 d . . . . .
N1 N -0.07254(13) 0.24505(6) -0.36706(9) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.21196(13) 0.24962(6) -0.40047(9) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.31382(17) 0.16651(8) -0.19149(11) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.28797(15) 0.23255(7) -0.31674(10) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.40304(15) 0.26436(7) -0.26946(11) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.24066(16) 0.18045(7) -0.28050(11) 0.0222(3) Uani 1 1 d . . . . .
C31 C -0.11540(15) -0.00041(7) -0.65244(11) 0.0231(3) Uani 1 1 d . . . . .
H31 H -0.156818 -0.037872 -0.670325 0.028 Uiso 1 1 calc R . . . .
C7 C -0.07028(17) 0.23636(8) -0.28224(11) 0.0263(3) Uani 1 1 d . . . . .
H7 H -0.022669 0.203219 -0.250321 0.032 Uiso 1 1 calc R . . . .
C5 C -0.21192(15) 0.33224(7) -0.37424(11) 0.0224(3) Uani 1 1 d . . . . .
C36 C -0.24984(15) 0.01776(7) -0.54561(10) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.04177(15) 0.07546(7) -0.66556(10) 0.0207(3) Uani 1 1 d . . . . .
C6 C -0.14101(15) 0.29235(7) -0.41350(10) 0.0202(3) Uani 1 1 d . . . . .
C8 C -0.13568(17) 0.27431(8) -0.23753(11) 0.0290(4) Uani 1 1 d . . . . .
H8 H -0.131354 0.267041 -0.176472 0.035 Uiso 1 1 calc R . . . .
C13 C 0.46932(16) 0.24611(8) -0.17984(11) 0.0264(3) Uani 1 1 d . . . . .
C30 C -0.02564(16) 0.01981(7) -0.69160(11) 0.0236(3) Uani 1 1 d . . . . .
H30 H -0.007021 -0.003457 -0.737376 0.028 Uiso 1 1 calc R . . . .
C28 C 0.02122(15) 0.10708(7) -0.59238(10) 0.0198(3) Uani 1 1 d . . . . .
C26 C 0.19479(17) 0.15240(8) -0.67234(11) 0.0269(3) Uani 1 1 d . . . . .
H26 H 0.254347 0.170302 -0.699408 0.032 Uiso 1 1 calc R . . . .
C25 C 0.13249(15) 0.10009(7) -0.70680(11) 0.0225(3) Uani 1 1 d . . . . .
C42 C -0.36871(17) -0.07303(8) -0.51894(12) 0.0298(4) Uani 1 1 d . . . . .
H42 H -0.329046 -0.067567 -0.455913 0.036 Uiso 1 1 calc R . . . .
C33 C -0.07709(14) 0.08651(7) -0.55199(10) 0.0192(3) Uani 1 1 d . . . . .
C24 C 0.15964(16) 0.07257(7) -0.78698(11) 0.0228(3) Uani 1 1 d . . . . .
C18 C 0.44015(17) 0.31256(8) -0.31507(12) 0.0280(3) Uani 1 1 d . . . . .
H18 H 0.518041 0.334408 -0.286620 0.034 Uiso 1 1 calc R . . . .
C4 C -0.28006(16) 0.37961(7) -0.42897(12) 0.0254(3) Uani 1 1 d . . . . .
C23 C 0.28274(17) 0.04791(8) -0.77889(12) 0.0276(3) Uani 1 1 d . . . . .
H23 H 0.346883 0.044980 -0.721304 0.033 Uiso 1 1 calc R . . . .
C37 C -0.34054(15) -0.03317(7) -0.57978(11) 0.0232(3) Uani 1 1 d . . . . .
C35 C -0.26344(16) 0.05232(8) -0.47514(11) 0.0259(3) Uani 1 1 d . . . . .
H35 H -0.326707 0.041625 -0.445979 0.031 Uiso 1 1 calc R . . . .
C9 C -0.20534(16) 0.32169(8) -0.28323(11) 0.0265(3) Uani 1 1 d . . . . .
H9 H -0.249611 0.347696 -0.253770 0.032 Uiso 1 1 calc R . . . .
C40 C -0.51483(17) -0.12832(8) -0.64103(14) 0.0344(4) Uani 1 1 d . . . . .
H40 H -0.573187 -0.160869 -0.661997 0.041 Uiso 1 1 calc R . . . .
C2 C -0.19873(16) 0.34902(7) -0.55065(11) 0.0247(3) Uani 1 1 d . . . . .
C32 C -0.14886(14) 0.03402(7) -0.58420(10) 0.0199(3) Uani 1 1 d . . . . .
C16 C 0.24785(17) 0.29613(7) -0.43983(11) 0.0255(3) Uani 1 1 d . . . . .
H16 H 0.192631 0.308521 -0.497270 0.031 Uiso 1 1 calc R . . . .
C1 C -0.13032(15) 0.30014(7) -0.50361(11) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.31121(18) 0.02765(8) -0.85541(13) 0.0312(4) Uani 1 1 d . . . . .
H22 H 0.394355 0.009977 -0.849636 0.037 Uiso 1 1 calc R . . . .
C41 C -0.45439(18) -0.12067(8) -0.54987(14) 0.0353(4) Uani 1 1 d . . . . .
H41 H -0.471242 -0.148009 -0.507961 0.042 Uiso 1 1 calc R . . . .
C34 C -0.18506(16) 0.10270(8) -0.44656(11) 0.0259(3) Uani 1 1 d . . . . .
H34 H -0.196337 0.125206 -0.397621 0.031 Uiso 1 1 calc R . . . .
C3 C -0.27432(16) 0.38734(7) -0.51482(12) 0.0262(3) Uani 1 1 d . . . . .
H3 H -0.322058 0.419024 -0.550721 0.031 Uiso 1 1 calc R . . . .
C27 C 0.17118(17) 0.17943(7) -0.59779(12) 0.0266(3) Uani 1 1 d . . . . .
H27 H 0.217492 0.215026 -0.574514 0.032 Uiso 1 1 calc R . . . .
C39 C -0.49012(17) -0.08834(8) -0.70195(13) 0.0328(4) Uani 1 1 d . . . . .
H39 H -0.533061 -0.093112 -0.764733 0.039 Uiso 1 1 calc R . . . .
C17 C 0.36434(18) 0.32788(8) -0.40000(12) 0.0288(4) Uani 1 1 d . . . . .
H17 H 0.390184 0.359558 -0.431588 0.035 Uiso 1 1 calc R . . . .
C12 C 0.42505(17) 0.19854(8) -0.14210(11) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.470205 0.187113 -0.081794 0.035 Uiso 1 1 calc R . . . .
C19 C 0.06710(18) 0.07599(8) -0.87156(12) 0.0305(4) Uani 1 1 d . . . . .
H19 H -0.018018 0.091458 -0.877305 0.037 Uiso 1 1 calc R . . . .
C21 C 0.21990(19) 0.03291(8) -0.93982(12) 0.0320(4) Uani 1 1 d . . . . .
H21 H 0.241161 0.019990 -0.991955 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0976(2) 0.05702(8) -0.94806(12) 0.0343(4) Uani 1 1 d . . . . .
H20 H 0.034446 0.060650 -1.005921 0.041 Uiso 1 1 calc R . . . .
C38 C -0.40300(16) -0.04134(8) -0.67184(12) 0.0277(3) Uani 1 1 d . . . . .
H38 H -0.385772 -0.014518 -0.714262 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0743(11) . ?
Zn1 O2 2.0840(11) . ?
Zn1 N4 2.1747(13) . ?
Zn1 N3 2.1886(13) . ?
Zn1 N1 2.1763(13) . ?
Zn1 N2 2.1532(13) . ?
Cl2 C4 1.7492(16) . ?
Cl1 C2 1.7388(16) . ?
Cl4 C13 1.7488(17) . ?
Cl3 C11 1.7429(17) . ?
O1 C1 1.2898(19) . ?
O2 C10 1.289(2) . ?
N4 C33 1.361(2) . ?
N4 C34 1.328(2) . ?
N3 C28 1.356(2) . ?
N3 C27 1.327(2) . ?
N1 C7 1.325(2) . ?
N1 C6 1.363(2) . ?
N2 C15 1.363(2) . ?
N2 C16 1.322(2) . ?
C11 C10 1.402(2) . ?
C11 C12 1.400(3) . ?
C15 C14 1.417(2) . ?
C15 C10 1.451(2) . ?
C14 C13 1.418(2) . ?
C14 C18 1.412(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.358(2) . ?
C31 C32 1.441(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(2) . ?
C5 C6 1.422(2) . ?
C5 C4 1.416(2) . ?
C5 C9 1.414(2) . ?
C36 C37 1.486(2) . ?
C36 C35 1.384(2) . ?
C36 C32 1.429(2) . ?
C29 C30 1.435(2) . ?
C29 C28 1.412(2) . ?
C29 C25 1.423(2) . ?
C6 C1 1.449(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(3) . ?
C13 C12 1.368(3) . ?
C30 H30 0.9500 . ?
C28 C33 1.450(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(2) . ?
C26 C27 1.396(2) . ?
C25 C24 1.495(2) . ?
C42 H42 0.9500 . ?
C42 C37 1.397(2) . ?
C42 C41 1.393(3) . ?
C33 C32 1.410(2) . ?
C24 C23 1.394(2) . ?
C24 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(3) . ?
C4 C3 1.365(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(2) . ?
C37 C38 1.395(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(2) . ?
C9 H9 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.378(3) . ?
C40 C39 1.385(3) . ?
C2 C1 1.394(2) . ?
C2 C3 1.403(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(3) . ?
C41 H41 0.9500 . ?
C34 H34 0.9500 . ?
C3 H3 0.9500 . ?
C27 H27 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.388(2) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C38 H38 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
O1 Zn1 O2 163.36(4) . . ?
O1 Zn1 N4 103.54(5) . . ?
O1 Zn1 N3 86.79(5) . . ?
O1 Zn1 N1 77.76(5) . . ?
O1 Zn1 N2 91.66(5) . . ?
O2 Zn1 N4 89.11(5) . . ?
O2 Zn1 N3 107.11(5) . . ?
O2 Zn1 N1 89.83(5) . . ?
O2 Zn1 N2 78.64(5) . . ?
N4 Zn1 N3 75.39(5) . . ?
N4 Zn1 N1 98.57(5) . . ?
N1 Zn1 N3 161.70(5) . . ?
N2 Zn1 N4 160.52(5) . . ?
N2 Zn1 N3 93.66(5) . . ?
N2 Zn1 N1 96.50(5) . . ?
C1 O1 Zn1 115.36(10) . . ?
C10 O2 Zn1 112.86(10) . . ?
C33 N4 Zn1 115.82(10) . . ?
C34 N4 Zn1 126.62(11) . . ?
C34 N4 C33 117.47(14) . . ?
C28 N3 Zn1 115.41(10) . . ?
C27 N3 Zn1 126.85(11) . . ?
C27 N3 C28 117.67(13) . . ?
C7 N1 Zn1 128.65(11) . . ?
C7 N1 C6 119.11(14) . . ?
C6 N1 Zn1 112.03(10) . . ?
C15 N2 Zn1 111.31(10) . . ?
C16 N2 Zn1 129.07(11) . . ?
C16 N2 C15 119.41(14) . . ?
C10 C11 Cl3 117.87(13) . . ?
C12 C11 Cl3 118.55(13) . . ?
C12 C11 C10 123.56(16) . . ?
N2 C15 C14 121.69(14) . . ?
N2 C15 C10 114.84(14) . . ?
C14 C15 C10 123.46(14) . . ?
C15 C14 C13 117.41(15) . . ?
C18 C14 C15 117.03(15) . . ?
C18 C14 C13 125.54(15) . . ?
O2 C10 C11 125.34(15) . . ?
O2 C10 C15 120.63(14) . . ?
C11 C10 C15 114.02(14) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.08(14) . . ?
C32 C31 H31 119.5 . . ?
N1 C7 H7 118.7 . . ?
N1 C7 C8 122.60(16) . . ?
C8 C7 H7 118.7 . . ?
C4 C5 C6 117.15(14) . . ?
C9 C5 C6 116.87(15) . . ?
C9 C5 C4 125.96(15) . . ?
C35 C36 C37 119.98(14) . . ?
C35 C36 C32 117.51(14) . . ?
C32 C36 C37 122.50(14) . . ?
C28 C29 C30 118.46(14) . . ?
C28 C29 C25 117.40(14) . . ?
C25 C29 C30 124.10(14) . . ?
N1 C6 C5 122.05(14) . . ?
N1 C6 C1 114.77(13) . . ?
C5 C6 C1 123.11(14) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.04(15) . . ?
C9 C8 H8 120.5 . . ?
C14 C13 Cl4 119.39(13) . . ?
C12 C13 Cl4 119.81(13) . . ?
C12 C13 C14 120.78(15) . . ?
C31 C30 C29 121.62(14) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N3 C28 C29 123.37(14) . . ?
N3 C28 C33 116.77(13) . . ?
C29 C28 C33 119.84(14) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.43(15) . . ?
C27 C26 H26 119.8 . . ?
C29 C25 C24 123.00(14) . . ?
C26 C25 C29 118.02(14) . . ?
C26 C25 C24 118.96(14) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C37 120.59(17) . . ?
N4 C33 C28 116.50(13) . . ?
N4 C33 C32 123.68(14) . . ?
C32 C33 C28 119.82(13) . . ?
C23 C24 C25 120.17(15) . . ?
C19 C24 C25 120.37(15) . . ?
C19 C24 C23 119.22(15) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 C14 120.20(16) . . ?
C17 C18 H18 119.9 . . ?
C5 C4 Cl2 119.95(13) . . ?
C3 C4 Cl2 118.92(13) . . ?
C3 C4 C5 121.05(15) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.71(16) . . ?
C22 C23 H23 120.1 . . ?
C42 C37 C36 119.91(15) . . ?
C38 C37 C36 121.62(14) . . ?
C38 C37 C42 118.44(15) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.57(15) . . ?
C34 C35 H35 119.7 . . ?
C5 C9 H9 119.8 . . ?
C8 C9 C5 120.31(15) . . ?
C8 C9 H9 119.8 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.71(17) . . ?
C39 C40 H40 120.1 . . ?
C1 C2 Cl1 118.90(12) . . ?
C1 C2 C3 123.02(15) . . ?
C3 C2 Cl1 118.05(13) . . ?
C36 C32 C31 123.92(14) . . ?
C33 C32 C31 118.64(13) . . ?
C33 C32 C36 117.43(14) . . ?
N2 C16 H16 118.8 . . ?
N2 C16 C17 122.49(16) . . ?
C17 C16 H16 118.8 . . ?
O1 C1 C6 120.05(14) . . ?
O1 C1 C2 125.14(15) . . ?
C2 C1 C6 114.81(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.73(16) . . ?
C21 C22 H22 119.6 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.28(17) . . ?
C40 C41 H41 119.9 . . ?
N4 C34 C35 123.18(15) . . ?
N4 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C4 C3 C2 120.75(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
N3 C27 C26 123.05(15) . . ?
N3 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.41(17) . . ?
C38 C39 H39 119.8 . . ?
C18 C17 C16 119.02(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.63(15) . . ?
C13 C12 H12 119.7 . . ?
C24 C19 H19 119.7 . . ?
C24 C19 C20 120.66(16) . . ?
C20 C19 H19 119.7 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.71(16) . . ?
C20 C21 H21 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.92(17) . . ?
C21 C20 H20 120.0 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.54(16) . . ?
C39 C38 H38 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 -1.64(18) . . . . ?
Zn1 O1 C1 C2 177.72(13) . . . . ?
Zn1 O2 C10 C11 166.75(13) . . . . ?
Zn1 O2 C10 C15 -12.89(17) . . . . ?
Zn1 N4 C33 C28 -3.33(17) . . . . ?
Zn1 N4 C33 C32 177.62(11) . . . . ?
Zn1 N4 C34 C35 -178.91(12) . . . . ?
Zn1 N3 C28 C29 179.81(12) . . . . ?
Zn1 N3 C28 C33 1.53(17) . . . . ?
Zn1 N3 C27 C26 -177.22(13) . . . . ?
Zn1 N1 C7 C8 173.97(12) . . . . ?
Zn1 N1 C6 C5 -176.12(11) . . . . ?
Zn1 N1 C6 C1 1.06(16) . . . . ?
Zn1 N2 C15 C14 -173.47(11) . . . . ?
Zn1 N2 C15 C10 5.75(16) . . . . ?
Zn1 N2 C16 C17 176.39(12) . . . . ?
Cl2 C4 C3 C2 175.55(13) . . . . ?
Cl1 C2 C1 O1 -2.6(2) . . . . ?
Cl1 C2 C1 C6 176.84(11) . . . . ?
Cl1 C2 C3 C4 -175.30(13) . . . . ?
Cl4 C13 C12 C11 178.71(13) . . . . ?
Cl3 C11 C10 O2 0.6(2) . . . . ?
Cl3 C11 C10 C15 -179.78(11) . . . . ?
Cl3 C11 C12 C13 177.52(13) . . . . ?
N4 C33 C32 C31 -176.41(14) . . . . ?
N4 C33 C32 C36 2.6(2) . . . . ?
N3 C28 C33 N4 1.2(2) . . . . ?
N3 C28 C33 C32 -179.72(13) . . . . ?
N1 C7 C8 C9 0.6(3) . . . . ?
N1 C6 C1 O1 0.3(2) . . . . ?
N1 C6 C1 C2 -179.09(14) . . . . ?
N2 C15 C14 C13 174.85(14) . . . . ?
N2 C15 C14 C18 -3.7(2) . . . . ?
N2 C15 C10 O2 4.7(2) . . . . ?
N2 C15 C10 C11 -174.99(13) . . . . ?
N2 C16 C17 C18 -3.9(3) . . . . ?
C15 N2 C16 C17 2.2(2) . . . . ?
C15 C14 C13 Cl4 -176.43(11) . . . . ?
C15 C14 C13 C12 1.8(2) . . . . ?
C15 C14 C18 C17 1.8(2) . . . . ?
C14 C15 C10 O2 -176.10(14) . . . . ?
C14 C15 C10 C11 4.2(2) . . . . ?
C14 C13 C12 C11 0.5(2) . . . . ?
C14 C18 C17 C16 1.7(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C15 C14 C13 -4.3(2) . . . . ?
C10 C15 C14 C18 177.17(14) . . . . ?
C7 N1 C6 C5 -1.0(2) . . . . ?
C7 N1 C6 C1 176.19(14) . . . . ?
C7 C8 C9 C5 0.2(2) . . . . ?
C5 C6 C1 O1 177.47(14) . . . . ?
C5 C6 C1 C2 -2.0(2) . . . . ?
C5 C4 C3 C2 -1.1(2) . . . . ?
C36 C37 C38 C39 -178.22(15) . . . . ?
C36 C35 C34 N4 0.6(3) . . . . ?
C29 C28 C33 N4 -177.16(14) . . . . ?
C29 C28 C33 C32 1.9(2) . . . . ?
C29 C25 C24 C23 -112.84(18) . . . . ?
C29 C25 C24 C19 72.9(2) . . . . ?
C6 N1 C7 C8 -0.2(2) . . . . ?
C6 C5 C4 Cl2 -178.42(11) . . . . ?
C6 C5 C4 C3 -1.8(2) . . . . ?
C6 C5 C9 C8 -1.3(2) . . . . ?
C13 C14 C18 C17 -176.55(16) . . . . ?
C30 C31 C32 C36 174.71(15) . . . . ?
C30 C31 C32 C33 -6.3(2) . . . . ?
C30 C29 C28 N3 174.99(14) . . . . ?
C30 C29 C28 C33 -6.8(2) . . . . ?
C30 C29 C25 C26 -176.96(15) . . . . ?
C30 C29 C25 C24 4.8(2) . . . . ?
C28 N3 C27 C26 -0.4(2) . . . . ?
C28 C29 C30 C31 5.2(2) . . . . ?
C28 C29 C25 C26 0.6(2) . . . . ?
C28 C29 C25 C24 -177.57(14) . . . . ?
C28 C33 C32 C31 4.6(2) . . . . ?
C28 C33 C32 C36 -176.39(13) . . . . ?
C26 C25 C24 C23 69.0(2) . . . . ?
C26 C25 C24 C19 -105.30(19) . . . . ?
C25 C29 C30 C31 -177.21(15) . . . . ?
C25 C29 C28 N3 -2.8(2) . . . . ?
C25 C29 C28 C33 175.48(13) . . . . ?
C25 C26 C27 N3 -1.6(3) . . . . ?
C25 C24 C23 C22 -173.82(15) . . . . ?
C25 C24 C19 C20 172.12(16) . . . . ?
C42 C37 C38 C39 -0.6(2) . . . . ?
C33 N4 C34 C35 -2.6(2) . . . . ?
C24 C23 C22 C21 1.5(3) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
C18 C14 C13 Cl4 2.0(2) . . . . ?
C18 C14 C13 C12 -179.84(16) . . . . ?
C4 C5 C6 N1 -179.66(14) . . . . ?
C4 C5 C6 C1 3.4(2) . . . . ?
C4 C5 C9 C8 -179.79(16) . . . . ?
C23 C24 C19 C20 -2.2(3) . . . . ?
C23 C22 C21 C20 -1.8(3) . . . . ?
C37 C36 C35 C34 -175.51(15) . . . . ?
C37 C36 C32 C31 -7.0(2) . . . . ?
C37 C36 C32 C33 174.04(14) . . . . ?
C37 C42 C41 C40 -1.4(3) . . . . ?
C35 C36 C37 C42 -45.9(2) . . . . ?
C35 C36 C37 C38 131.71(17) . . . . ?
C35 C36 C32 C31 174.51(15) . . . . ?
C35 C36 C32 C33 -4.5(2) . . . . ?
C9 C5 C6 N1 1.8(2) . . . . ?
C9 C5 C6 C1 -175.18(14) . . . . ?
C9 C5 C4 Cl2 0.0(2) . . . . ?
C9 C5 C4 C3 176.62(16) . . . . ?
C40 C39 C38 C37 -0.9(3) . . . . ?
C32 C31 C30 C29 1.4(2) . . . . ?
C32 C36 C37 C42 135.60(16) . . . . ?
C32 C36 C37 C38 -46.8(2) . . . . ?
C32 C36 C35 C34 3.0(2) . . . . ?
C16 N2 C15 C14 1.7(2) . . . . ?
C16 N2 C15 C10 -179.06(14) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C22 C21 C20 C19 0.1(3) . . . . ?
C41 C42 C37 C36 179.44(16) . . . . ?
C41 C42 C37 C38 1.7(2) . . . . ?
C41 C40 C39 C38 1.2(3) . . . . ?
C34 N4 C33 C28 179.98(14) . . . . ?
C34 N4 C33 C32 0.9(2) . . . . ?
C3 C2 C1 O1 179.49(15) . . . . ?
C3 C2 C1 C6 -1.1(2) . . . . ?
C27 N3 C28 C29 2.6(2) . . . . ?
C27 N3 C28 C33 -175.66(14) . . . . ?
C27 C26 C25 C29 1.4(2) . . . . ?
C27 C26 C25 C24 179.69(16) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C12 C11 C10 O2 178.57(15) . . . . ?
C12 C11 C10 C15 -1.8(2) . . . . ?
C19 C24 C23 C22 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2233924'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Cl2 I2 N4 O2 Zn, C H4 O'
_chemical_formula_sum            'C31 H24 Cl2 I2 N4 O3 Zn'
_chemical_formula_weight         890.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.7899(3)
_cell_length_b                   22.2877(7)
_cell_length_c                   14.1425(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.9750(10)
_cell_angle_gamma                90
_cell_volume                     3216.21(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.91
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.244
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    12.291
_exptl_absorpt_correction_T_max  0.0772
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1725 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.0959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.498
_diffrn_reflns_theta_max         52.498
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5145
_reflns_number_total             5585
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+4.9549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C8(H8), C25(H25), C19(H19), C28(H28), C12(H12), C17(H17),
 C22(H22), C16(H16), C21(H21), C26(H26), C3(H3), C18(H18)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.21169(3) 0.09122(2) 0.43758(3) 0.05488(15) Uani 1 1 d . . . . .
I2 I 0.10150(4) 0.44918(2) 0.20210(3) 0.06037(16) Uani 1 1 d . . . . .
Zn1 Zn 0.43372(7) 0.26912(3) 0.30467(6) 0.0451(2) Uani 1 1 d . . . . .
Cl2 Cl 0.38066(17) 0.51117(7) 0.60479(12) 0.0696(4) Uani 1 1 d . . . . .
Cl1 Cl -0.0460(2) 0.07810(10) 0.01524(14) 0.0933(6) Uani 1 1 d . . . . .
O1 O 0.3539(3) 0.19555(15) 0.3522(3) 0.0483(8) Uani 1 1 d . . . . .
O2 O 0.2900(3) 0.33526(15) 0.2784(3) 0.0451(7) Uani 1 1 d . . . . .
O3 O 0.0464(4) 0.2874(2) 0.2398(3) 0.0595(9) Uani 1 1 d . . . . .
H3A H 0.1174 0.3057 0.2488 0.089 Uiso 1 1 calc R U . . .
N2 N 0.4946(4) 0.31856(18) 0.4469(3) 0.0479(9) Uani 1 1 d . . . . .
N1 N 0.3244(4) 0.23069(17) 0.1641(3) 0.0441(9) Uani 1 1 d . . . . .
N4 N 0.5521(4) 0.33038(19) 0.2467(3) 0.0480(9) Uani 1 1 d . . . . .
N3 N 0.6221(4) 0.22640(19) 0.3401(3) 0.0488(10) Uani 1 1 d . . . . .
C6 C 0.2482(5) 0.1846(2) 0.1772(4) 0.0450(11) Uani 1 1 d . . . . .
C10 C 0.3134(5) 0.3760(2) 0.3478(4) 0.0450(11) Uani 1 1 d . . . . .
C1 C 0.2698(5) 0.1673(2) 0.2796(4) 0.0462(11) Uani 1 1 d . . . . .
C14 C 0.4428(6) 0.4094(2) 0.5222(4) 0.0521(12) Uani 1 1 d . . . . .
C7 C 0.3095(5) 0.2510(2) 0.0724(4) 0.0487(11) Uani 1 1 d . . . . .
H7 H 0.3635 0.2830 0.0645 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4194(5) 0.3680(2) 0.4405(4) 0.0459(11) Uani 1 1 d . . . . .
C2 C 0.1916(6) 0.1194(2) 0.2911(4) 0.0518(12) Uani 1 1 d . . . . .
C9 C 0.1398(5) 0.1795(2) -0.0022(4) 0.0527(12) Uani 1 1 d . . . . .
H9 H 0.0775 0.1622 -0.0595 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1537(5) 0.1571(2) 0.0941(4) 0.0501(12) Uani 1 1 d . . . . .
C8 C 0.2167(5) 0.2266(2) -0.0128(4) 0.0491(11) Uani 1 1 d . . . . .
H8 H 0.2070 0.2424 -0.0772 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6811(5) 0.3166(2) 0.2720(4) 0.0496(12) Uani 1 1 d . . . . .
C25 C 0.7706(6) 0.3574(3) 0.2558(4) 0.0562(13) Uani 1 1 d . . . . .
H25 H 0.8609 0.3474 0.2735 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3600(6) 0.4600(2) 0.5072(5) 0.0567(13) Uani 1 1 d . . . . .
C19 C 0.6470(6) 0.1724(2) 0.3816(4) 0.0516(12) Uani 1 1 d . . . . .
H19 H 0.5779 0.1517 0.3955 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7182(5) 0.2568(2) 0.3185(4) 0.0501(12) Uani 1 1 d . . . . .
C11 C 0.2432(5) 0.4294(2) 0.3394(4) 0.0482(11) Uani 1 1 d . . . . .
C20 C 0.7701(6) 0.1442(2) 0.4062(4) 0.0546(13) Uani 1 1 d . . . . .
C28 C 0.5113(6) 0.3838(2) 0.2053(4) 0.0501(12) Uani 1 1 d . . . . .
H28 H 0.4207 0.3931 0.1882 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2653(6) 0.4707(2) 0.4189(5) 0.0555(13) Uani 1 1 d . . . . .
H12 H 0.2137 0.5060 0.4104 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6251(6) 0.3472(3) 0.6112(4) 0.0609(14) Uani 1 1 d . . . . .
H17 H 0.6979 0.3389 0.6691 0.073 Uiso 1 1 calc R U . . .
C22 C 0.8426(5) 0.2325(3) 0.3396(4) 0.0553(13) Uani 1 1 d . . . . .
H22 H 0.9098 0.2542 0.3247 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5951(6) 0.3090(2) 0.5291(4) 0.0544(13) Uani 1 1 d . . . . .
H16 H 0.6487 0.2748 0.5322 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0771(6) 0.1103(3) 0.1149(5) 0.0608(14) Uani 1 1 d . . . . .
C21 C 0.8668(6) 0.1764(3) 0.3828(5) 0.0592(14) Uani 1 1 d . . . . .
H21 H 0.9515 0.1592 0.3968 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5946(6) 0.4269(3) 0.1858(4) 0.0537(13) Uani 1 1 d . . . . .
C26 C 0.7262(6) 0.4123(3) 0.2138(5) 0.0589(14) Uani 1 1 d . . . . .
H26 H 0.7867 0.4405 0.2038 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0971(6) 0.0920(3) 0.2107(5) 0.0600(15) Uani 1 1 d . . . . .
H3 H 0.0459 0.0601 0.2231 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5496(6) 0.3968(3) 0.6084(4) 0.0601(14) Uani 1 1 d . . . . .
H18 H 0.5692 0.4228 0.6646 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0217(6) 0.2831(3) 0.1366(5) 0.0655(15) Uani 1 1 d . . . . .
H31A H 0.0406 0.2860 0.0995 0.098 Uiso 1 1 calc R U . . .
H31B H -0.0857 0.3158 0.1163 0.098 Uiso 1 1 calc R U . . .
H31C H -0.0673 0.2445 0.1223 0.098 Uiso 1 1 calc R U . . .
C30 C 0.5402(7) 0.4866(3) 0.1420(5) 0.0664(16) Uani 1 1 d . . . . .
H30A H 0.5535 0.4918 0.0772 0.100 Uiso 1 1 calc R U . . .
H30B H 0.5853 0.5188 0.1874 0.100 Uiso 1 1 calc R U . . .
H30C H 0.4462 0.4881 0.1329 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7935(7) 0.0839(3) 0.4546(6) 0.0702(17) Uani 1 1 d . . . . .
H29A H 0.7207 0.0737 0.4788 0.105 Uiso 1 1 calc R U . . .
H29B H 0.8755 0.0846 0.5110 0.105 Uiso 1 1 calc R U . . .
H29C H 0.7997 0.0538 0.4058 0.105 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
I1 C2 2.108(6) . ?
I2 C11 2.091(5) . ?
Zn1 O1 2.064(3) . ?
Zn1 O2 2.084(3) . ?
Zn1 N2 2.198(4) . ?
Zn1 N1 2.133(4) . ?
Zn1 N4 2.202(4) . ?
Zn1 N3 2.151(4) . ?
Cl2 C13 1.748(5) . ?
Cl1 C4 1.746(6) . ?
O1 C1 1.292(6) . ?
O2 C10 1.301(6) . ?
O3 H3A 0.8400 . ?
O3 C31 1.408(7) . ?
N2 C15 1.354(7) . ?
N2 C16 1.325(7) . ?
N1 C6 1.365(6) . ?
N1 C7 1.334(7) . ?
N4 C24 1.355(7) . ?
N4 C28 1.336(7) . ?
N3 C19 1.327(7) . ?
N3 C23 1.354(7) . ?
C6 C1 1.443(8) . ?
C6 C5 1.421(8) . ?
C10 C15 1.444(8) . ?
C10 C11 1.395(7) . ?
C1 C2 1.401(7) . ?
C14 C15 1.434(8) . ?
C14 C13 1.411(8) . ?
C14 C18 1.407(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(8) . ?
C2 C3 1.397(8) . ?
C9 H9 0.9500 . ?
C9 C5 1.413(8) . ?
C9 C8 1.375(8) . ?
C5 C4 1.420(8) . ?
C8 H8 0.9500 . ?
C24 C25 1.399(8) . ?
C24 C23 1.482(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(9) . ?
C13 C12 1.353(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(8) . ?
C23 C22 1.386(8) . ?
C11 C12 1.411(8) . ?
C20 C21 1.392(9) . ?
C20 C29 1.492(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.404(8) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.391(9) . ?
C17 C18 1.366(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(9) . ?
C16 H16 0.9500 . ?
C4 C3 1.363(9) . ?
C21 H21 0.9500 . ?
C27 C26 1.383(9) . ?
C27 C30 1.504(9) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 104.79(14) . . ?
O1 Zn1 N2 97.62(15) . . ?
O1 Zn1 N1 79.72(15) . . ?
O1 Zn1 N4 165.46(15) . . ?
O1 Zn1 N3 92.01(15) . . ?
O2 Zn1 N2 78.03(15) . . ?
O2 Zn1 N1 87.92(14) . . ?
O2 Zn1 N4 89.02(15) . . ?
O2 Zn1 N3 161.23(15) . . ?
N2 Zn1 N4 89.59(16) . . ?
N1 Zn1 N2 164.59(16) . . ?
N1 Zn1 N4 96.54(16) . . ?
N1 Zn1 N3 103.52(16) . . ?
N3 Zn1 N2 91.70(16) . . ?
N3 Zn1 N4 75.09(17) . . ?
C1 O1 Zn1 112.9(3) . . ?
C10 O2 Zn1 114.1(3) . . ?
C31 O3 H3A 109.5 . . ?
C15 N2 Zn1 110.7(3) . . ?
C16 N2 Zn1 129.7(4) . . ?
C16 N2 C15 119.4(5) . . ?
C6 N1 Zn1 110.5(3) . . ?
C7 N1 Zn1 128.7(3) . . ?
C7 N1 C6 120.0(4) . . ?
C24 N4 Zn1 115.5(3) . . ?
C28 N4 Zn1 124.5(4) . . ?
C28 N4 C24 118.8(5) . . ?
C19 N3 Zn1 123.0(4) . . ?
C19 N3 C23 119.6(5) . . ?
C23 N3 Zn1 117.4(4) . . ?
N1 C6 C1 115.5(4) . . ?
N1 C6 C5 121.0(5) . . ?
C5 C6 C1 123.5(5) . . ?
O2 C10 C15 120.1(4) . . ?
O2 C10 C11 124.4(5) . . ?
C11 C10 C15 115.5(4) . . ?
O1 C1 C6 120.6(4) . . ?
O1 C1 C2 125.0(5) . . ?
C2 C1 C6 114.4(5) . . ?
C13 C14 C15 117.1(5) . . ?
C18 C14 C15 116.7(5) . . ?
C18 C14 C13 126.1(5) . . ?
N1 C7 H7 119.0 . . ?
N1 C7 C8 122.0(5) . . ?
C8 C7 H7 119.0 . . ?
N2 C15 C10 116.2(4) . . ?
N2 C15 C14 121.7(5) . . ?
C14 C15 C10 122.1(5) . . ?
C1 C2 I1 117.9(4) . . ?
C1 C2 C3 123.2(5) . . ?
C3 C2 I1 118.9(4) . . ?
C5 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C5 119.8(5) . . ?
C6 C5 C9 117.8(5) . . ?
C6 C5 C4 117.1(5) . . ?
C9 C5 C4 125.0(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
N4 C24 C25 120.9(5) . . ?
N4 C24 C23 115.3(5) . . ?
C25 C24 C23 123.8(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.4 . . ?
C14 C13 Cl2 119.4(5) . . ?
C12 C13 Cl2 118.5(4) . . ?
C12 C13 C14 122.0(5) . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 123.6(5) . . ?
C20 C19 H19 118.2 . . ?
N3 C23 C24 115.7(5) . . ?
N3 C23 C22 121.0(5) . . ?
C22 C23 C24 123.3(5) . . ?
C10 C11 I2 118.1(4) . . ?
C10 C11 C12 122.8(5) . . ?
C12 C11 I2 119.1(4) . . ?
C19 C20 C29 121.5(6) . . ?
C21 C20 C19 115.5(5) . . ?
C21 C20 C29 123.0(5) . . ?
N4 C28 H28 118.1 . . ?
N4 C28 C27 123.7(5) . . ?
C27 C28 H28 118.1 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.7 . . ?
N2 C16 C17 122.5(5) . . ?
N2 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C5 C4 Cl1 118.4(5) . . ?
C3 C4 Cl1 120.9(4) . . ?
C3 C4 C5 120.7(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C28 C27 C30 119.8(5) . . ?
C26 C27 C28 116.5(5) . . ?
C26 C27 C30 123.6(5) . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C2 C3 C4 177.5(5) . . . . ?
I2 C11 C12 C13 -177.4(4) . . . . ?
Zn1 O1 C1 C6 5.4(6) . . . . ?
Zn1 O1 C1 C2 -173.5(4) . . . . ?
Zn1 O2 C10 C15 -9.7(6) . . . . ?
Zn1 O2 C10 C11 169.3(4) . . . . ?
Zn1 N2 C15 C10 3.7(5) . . . . ?
Zn1 N2 C15 C14 -177.3(4) . . . . ?
Zn1 N2 C16 C17 175.7(4) . . . . ?
Zn1 N1 C6 C1 -7.6(5) . . . . ?
Zn1 N1 C6 C5 171.6(4) . . . . ?
Zn1 N1 C7 C8 -168.7(4) . . . . ?
Zn1 N4 C24 C25 -168.2(4) . . . . ?
Zn1 N4 C24 C23 10.8(6) . . . . ?
Zn1 N4 C28 C27 167.7(4) . . . . ?
Zn1 N3 C19 C20 -179.3(4) . . . . ?
Zn1 N3 C23 C24 -0.2(6) . . . . ?
Zn1 N3 C23 C22 179.6(4) . . . . ?
Cl2 C13 C12 C11 -178.1(4) . . . . ?
Cl1 C4 C3 C2 -177.2(5) . . . . ?
O1 C1 C2 I1 0.2(7) . . . . ?
O1 C1 C2 C3 176.7(5) . . . . ?
O2 C10 C15 N2 3.8(7) . . . . ?
O2 C10 C15 C14 -175.2(4) . . . . ?
O2 C10 C11 I2 -5.6(7) . . . . ?
O2 C10 C11 C12 175.4(5) . . . . ?
N1 C6 C1 O1 1.8(7) . . . . ?
N1 C6 C1 C2 -179.2(4) . . . . ?
N1 C6 C5 C9 -1.0(7) . . . . ?
N1 C6 C5 C4 -178.8(5) . . . . ?
N1 C7 C8 C9 -1.2(8) . . . . ?
N4 C24 C25 C26 0.2(8) . . . . ?
N4 C24 C23 N3 -7.2(7) . . . . ?
N4 C24 C23 C22 173.1(5) . . . . ?
N4 C28 C27 C26 -1.3(8) . . . . ?
N4 C28 C27 C30 -178.0(5) . . . . ?
N3 C19 C20 C21 -0.9(8) . . . . ?
N3 C19 C20 C29 178.8(5) . . . . ?
N3 C23 C22 C21 0.4(8) . . . . ?
C6 N1 C7 C8 0.2(7) . . . . ?
C6 C1 C2 I1 -178.8(3) . . . . ?
C6 C1 C2 C3 -2.2(8) . . . . ?
C6 C5 C4 Cl1 176.6(4) . . . . ?
C6 C5 C4 C3 -1.8(9) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C1 C6 C5 C9 178.2(5) . . . . ?
C1 C6 C5 C4 0.3(8) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C14 C13 C12 C11 2.6(9) . . . . ?
C7 N1 C6 C1 -178.4(4) . . . . ?
C7 N1 C6 C5 0.9(7) . . . . ?
C15 N2 C16 C17 1.7(8) . . . . ?
C15 C10 C11 I2 173.4(3) . . . . ?
C15 C10 C11 C12 -5.6(8) . . . . ?
C15 C14 C13 Cl2 178.4(4) . . . . ?
C15 C14 C13 C12 -2.3(9) . . . . ?
C15 C14 C18 C17 0.1(8) . . . . ?
C9 C5 C4 Cl1 -1.0(8) . . . . ?
C9 C5 C4 C3 -179.4(6) . . . . ?
C5 C6 C1 O1 -177.4(5) . . . . ?
C5 C6 C1 C2 1.6(7) . . . . ?
C5 C9 C8 C7 1.0(8) . . . . ?
C5 C4 C3 C2 1.2(10) . . . . ?
C8 C9 C5 C6 0.0(8) . . . . ?
C8 C9 C5 C4 177.7(5) . . . . ?
C24 N4 C28 C27 0.3(8) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C24 C23 C22 C21 -179.8(5) . . . . ?
C25 C24 C23 N3 171.8(5) . . . . ?
C25 C24 C23 C22 -8.0(8) . . . . ?
C13 C14 C15 N2 179.0(5) . . . . ?
C13 C14 C15 C10 -2.1(8) . . . . ?
C13 C14 C18 C17 -177.3(6) . . . . ?
C19 N3 C23 C24 179.8(5) . . . . ?
C19 N3 C23 C22 -0.4(8) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C23 N3 C19 C20 0.7(8) . . . . ?
C23 C24 C25 C26 -178.7(5) . . . . ?
C23 C22 C21 C20 -0.7(9) . . . . ?
C11 C10 C15 N2 -175.2(4) . . . . ?
C11 C10 C15 C14 5.8(7) . . . . ?
C28 N4 C24 C25 0.3(7) . . . . ?
C28 N4 C24 C23 179.3(5) . . . . ?
C28 C27 C26 C25 1.8(8) . . . . ?
C16 N2 C15 C10 178.7(5) . . . . ?
C16 N2 C15 C14 -2.3(7) . . . . ?
C16 C17 C18 C14 -0.7(9) . . . . ?
C18 C14 C15 N2 1.4(8) . . . . ?
C18 C14 C15 C10 -179.7(5) . . . . ?
C18 C14 C13 Cl2 -4.2(8) . . . . ?
C18 C14 C13 C12 175.1(6) . . . . ?
C18 C17 C16 N2 -0.2(9) . . . . ?
C30 C27 C26 C25 178.4(6) . . . . ?
C29 C20 C21 C22 -178.8(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2233920'
loop_
_audit_author_name
_audit_author_address
a-v
;Yulin Normal University
China
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 I4 N4 O2 Zn'
_chemical_formula_sum            'C36 H32 I4 N4 O2 Zn'
_chemical_formula_weight         1125.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8190(7)
_cell_length_b                   15.9473(8)
_cell_length_c                   17.2056(8)
_cell_angle_alpha                115.116(2)
_cell_angle_beta                 104.391(2)
_cell_angle_gamma                95.426(2)
_cell_volume                     3706.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.065
_cell_measurement_theta_min      2.604
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.791
_exptl_absorpt_correction_T_max  0.1489
_exptl_absorpt_correction_T_min  0.0476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.3197.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.306
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11916
_reflns_number_total             15199
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+3.2743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17),
 C19(H19), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28), C37(H37), C38(H38),
  C41(H41), C48(H48), C50(H50), C51(H51), C58(H58), C62(H62), C63(H63),
 C64(H64), C67(H67), C71(H71), C72(H72), C73(H73)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I -0.03932(3) 0.45606(3) 0.24677(3) 0.04870(12) Uani 1 1 d . . . . .
I2 I 0.17882(3) 0.17720(3) 0.09436(2) 0.03816(10) Uani 1 1 d . . . . .
I3 I 0.03354(3) -0.22901(3) 0.41720(3) 0.04579(11) Uani 1 1 d . . . . .
I4 I 0.19942(2) 0.17319(3) 0.70432(2) 0.03479(9) Uani 1 1 d . . . . .
Zn1 Zn 0.24813(4) 0.19690(5) 0.41936(5) 0.02454(16) Uani 1 1 d . . . . .
O1 O 0.2252(2) 0.2010(2) 0.2966(2) 0.0267(7) Uani 1 1 d . . . . .
O2 O 0.2268(2) 0.1823(3) 0.5282(2) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.1534(3) 0.0610(3) 0.3512(3) 0.0263(9) Uani 1 1 d . . . . .
N2 N 0.1552(3) 0.2871(3) 0.4280(3) 0.0247(9) Uani 1 1 d . . . . .
N3 N 0.3645(3) 0.3107(3) 0.5108(3) 0.0266(9) Uani 1 1 d . . . . .
N4 N 0.3623(3) 0.1337(3) 0.4018(3) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.1690(3) 0.2507(4) 0.2837(3) 0.0253(10) Uani 1 1 d . . . . .
C2 C 0.1376(3) 0.2590(4) 0.2050(3) 0.0281(11) Uani 1 1 d . . . . .
C3 C 0.0784(3) 0.3178(4) 0.1959(4) 0.0311(12) Uani 1 1 d . . . . .
H3 H 0.060687 0.322530 0.141247 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0463(4) 0.3680(4) 0.2646(4) 0.0328(12) Uani 1 1 d . . . . .
C5 C 0.0687(3) 0.3589(4) 0.3448(4) 0.0288(11) Uani 1 1 d . . . . .
C6 C 0.1302(3) 0.3009(3) 0.3534(3) 0.0223(10) Uani 1 1 d . . . . .
C7 C 0.0323(3) 0.3976(4) 0.4167(4) 0.0302(12) Uani 1 1 d . . . . .
H7 H -0.009585 0.436082 0.414013 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0564(4) 0.3806(4) 0.4891(4) 0.0320(12) Uani 1 1 d . . . . .
H8 H 0.030590 0.405724 0.536134 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1202(3) 0.3252(4) 0.4937(3) 0.0264(11) Uani 1 1 d . . . . .
H9 H 0.138379 0.315053 0.545344 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1188(3) 0.0039(4) 0.2628(4) 0.0285(11) Uani 1 1 d . . . . .
H10 H 0.128784 0.025789 0.221616 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0673(4) -0.0893(4) 0.2287(4) 0.0355(13) Uani 1 1 d . . . . .
H11 H 0.041617 -0.129051 0.165225 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0550(3) -0.1208(4) 0.2876(4) 0.0339(13) Uani 1 1 d . . . . .
H12 H 0.022234 -0.184038 0.264714 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0898(3) -0.0618(4) 0.3825(4) 0.0314(12) Uani 1 1 d . . . . .
C14 C 0.1390(3) 0.0316(4) 0.4110(3) 0.0256(11) Uani 1 1 d . . . . .
C15 C 0.1772(3) 0.1016(4) 0.5059(3) 0.0253(11) Uani 1 1 d . . . . .
C16 C 0.1554(3) 0.0738(4) 0.5664(3) 0.0276(11) Uani 1 1 d . . . . .
C17 C 0.1102(4) -0.0189(4) 0.5396(4) 0.0336(12) Uani 1 1 d . . . . .
H17 H 0.099990 -0.035366 0.584043 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0804(4) -0.0862(4) 0.4500(4) 0.0337(12) Uani 1 1 d . . . . .
C19 C 0.3571(3) 0.0422(4) 0.3476(4) 0.0309(12) Uani 1 1 d . . . . .
H19 H 0.299460 0.002026 0.310343 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4313(3) 0.0028(4) 0.3430(4) 0.0318(12) Uani 1 1 d . . . . .
H20 H 0.424111 -0.062086 0.301596 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5162(3) 0.0587(4) 0.3994(3) 0.0262(11) Uani 1 1 d . . . . .
C22 C 0.5217(3) 0.1553(4) 0.4544(3) 0.0254(11) Uani 1 1 d . . . . .
H22 H 0.578510 0.196931 0.492417 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4445(3) 0.1903(3) 0.4536(3) 0.0240(10) Uani 1 1 d . . . . .
C24 C 0.4455(3) 0.2919(3) 0.5120(3) 0.0233(10) Uani 1 1 d . . . . .
C25 C 0.5245(3) 0.3625(4) 0.5632(3) 0.0254(11) Uani 1 1 d . . . . .
H25 H 0.580603 0.346351 0.561675 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5222(3) 0.4566(4) 0.6168(3) 0.0257(11) Uani 1 1 d . . . . .
C27 C 0.4365(3) 0.4730(4) 0.6174(4) 0.0296(11) Uani 1 1 d . . . . .
H27 H 0.430406 0.534660 0.654900 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3614(3) 0.4002(4) 0.5639(4) 0.0297(11) Uani 1 1 d . . . . .
H28 H 0.304405 0.414056 0.564593 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6047(3) 0.5377(4) 0.6728(4) 0.0300(11) Uani 1 1 d . . . . .
C30 C 0.5905(4) 0.6209(4) 0.6515(4) 0.0408(14) Uani 1 1 d . . . . .
H30A H 0.571042 0.597290 0.585731 0.061 Uiso 1 1 calc R U . . .
H30B H 0.646930 0.669028 0.679413 0.061 Uiso 1 1 calc R U . . .
H30C H 0.544586 0.649264 0.675795 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6177(5) 0.5713(5) 0.7734(4) 0.0508(17) Uani 1 1 d . . . . .
H31A H 0.562916 0.588163 0.786190 0.076 Uiso 1 1 calc R U . . .
H31B H 0.667881 0.627025 0.809957 0.076 Uiso 1 1 calc R U . . .
H31C H 0.630552 0.520059 0.788485 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6889(4) 0.5075(4) 0.6515(5) 0.0528(18) Uani 1 1 d . . . . .
H32A H 0.700250 0.456313 0.667053 0.079 Uiso 1 1 calc R U . . .
H32B H 0.740351 0.562036 0.687002 0.079 Uiso 1 1 calc R U . . .
H32C H 0.679747 0.484891 0.586761 0.079 Uiso 1 1 calc R U . . .
C33 C 0.5989(3) 0.0157(4) 0.3984(4) 0.0303(12) Uani 1 1 d . . . . .
C34 C 0.6796(4) 0.0809(5) 0.4788(6) 0.072(3) Uani 1 1 d . . . . .
H34A H 0.698610 0.137846 0.473274 0.108 Uiso 1 1 calc R U . . .
H34B H 0.728576 0.047823 0.480918 0.108 Uiso 1 1 calc R U . . .
H34C H 0.663922 0.099490 0.534605 0.108 Uiso 1 1 calc R U . . .
C35 C 0.6173(6) -0.0054(6) 0.3106(6) 0.069(3) Uani 1 1 d . . . . .
H35A H 0.562840 -0.044537 0.259477 0.104 Uiso 1 1 calc R U . . .
H35B H 0.665457 -0.039792 0.306003 0.104 Uiso 1 1 calc R U . . .
H35C H 0.635362 0.054413 0.309432 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5798(4) -0.0779(4) 0.4026(4) 0.0422(14) Uani 1 1 d . . . . .
H36A H 0.561914 -0.066509 0.456179 0.063 Uiso 1 1 calc R U . . .
H36B H 0.634004 -0.103148 0.406435 0.063 Uiso 1 1 calc R U . . .
H36C H 0.531378 -0.123934 0.347951 0.063 Uiso 1 1 calc R U . . .
I5 I 0.25724(2) 0.44265(2) 0.76588(2) 0.03519(9) Uani 1 1 d . . . . .
I6 I 0.22729(3) 0.66220(3) 0.55593(2) 0.04312(10) Uani 1 1 d . . . . .
I7 I 0.25709(3) 0.93801(3) 1.07847(3) 0.04397(11) Uani 1 1 d . . . . .
I8 I 0.22641(3) 0.71102(3) 1.27479(3) 0.04335(10) Uani 1 1 d . . . . .
Zn2 Zn 0.50683(5) 0.75120(5) 1.00514(5) 0.02858(17) Uani 1 1 d . . . . .
O3 O 0.4166(2) 0.6290(3) 0.9049(2) 0.0318(8) Uani 1 1 d . . . . .
O4 O 0.4185(2) 0.8315(3) 1.0482(2) 0.0327(8) Uani 1 1 d . . . . .
N5 N 0.4893(3) 0.7740(3) 0.8830(3) 0.0294(10) Uani 1 1 d . . . . .
N6 N 0.4895(3) 0.7212(3) 1.1166(3) 0.0284(9) Uani 1 1 d . . . . .
N7 N 0.6221(3) 0.8684(3) 1.0740(3) 0.0272(9) Uani 1 1 d . . . . .
N8 N 0.6187(3) 0.6860(3) 1.0075(3) 0.0267(9) Uani 1 1 d . . . . .
C37 C 0.6111(4) 0.5923(4) 0.9777(4) 0.0328(12) Uani 1 1 d . . . . .
H37 H 0.552824 0.551820 0.950244 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6843(3) 0.5521(4) 0.9850(4) 0.0311(12) Uani 1 1 d . . . . .
H38 H 0.675762 0.485319 0.963278 0.037 Uiso 1 1 calc R U . . .
C39 C 0.7704(3) 0.6094(4) 1.0243(3) 0.0285(11) Uani 1 1 d . . . . .
C41 C 0.7773(3) 0.7068(4) 1.0563(3) 0.0283(11) Uani 1 1 d . . . . .
H41 H 0.834909 0.748739 1.084493 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7020(3) 0.7433(4) 1.0479(3) 0.0246(10) Uani 1 1 d . . . . .
C43 C 0.8545(4) 0.5686(4) 1.0268(4) 0.0321(12) Uani 1 1 d . . . . .
C44 C 0.9271(4) 0.6265(4) 1.1194(4) 0.0415(15) Uani 1 1 d . . . . .
H44A H 0.945268 0.691886 1.129862 0.062 Uiso 1 1 calc R U . . .
H44B H 0.979094 0.597632 1.120509 0.062 Uiso 1 1 calc R U . . .
H44C H 0.903282 0.626988 1.166957 0.062 Uiso 1 1 calc R U . . .
C45 C 0.8881(5) 0.5739(5) 0.9532(5) 0.0525(17) Uani 1 1 d . . . . .
H45A H 0.842530 0.534222 0.893973 0.079 Uiso 1 1 calc R U . . .
H45B H 0.943500 0.551034 0.954407 0.079 Uiso 1 1 calc R U . . .
H45C H 0.899864 0.640006 0.963881 0.079 Uiso 1 1 calc R U . . .
C46 C 0.8331(4) 0.4643(4) 1.0077(4) 0.0421(15) Uani 1 1 d . . . . .
H46A H 0.801300 0.458805 1.048045 0.063 Uiso 1 1 calc R U . . .
H46B H 0.888990 0.443001 1.018228 0.063 Uiso 1 1 calc R U . . .
H46C H 0.795259 0.424666 0.944511 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7029(3) 0.8474(4) 1.0819(3) 0.0242(10) Uani 1 1 d . . . . .
C48 C 0.7810(3) 0.9178(4) 1.1198(3) 0.0285(11) Uani 1 1 d . . . . .
H48 H 0.837402 0.900969 1.126262 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7772(4) 1.0141(4) 1.1487(3) 0.0289(11) Uani 1 1 d . . . . .
C50 C 0.6918(3) 1.0329(4) 1.1375(4) 0.0309(12) Uani 1 1 d . . . . .
H50 H 0.684998 1.096265 1.154776 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6166(4) 0.9590(4) 1.1012(4) 0.0327(12) Uani 1 1 d . . . . .
H51 H 0.559179 0.973526 1.095520 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8628(3) 1.0922(4) 1.1936(4) 0.0297(11) Uani 1 1 d . . . . .
C53 C 0.8423(4) 1.1888(4) 1.2048(4) 0.0420(14) Uani 1 1 d . . . . .
H53A H 0.806459 1.181428 1.145990 0.063 Uiso 1 1 calc R U . . .
H53B H 0.898669 1.235778 1.227636 0.063 Uiso 1 1 calc R U . . .
H53C H 0.808811 1.210333 1.247797 0.063 Uiso 1 1 calc R U . . .
C54 C 0.9084(4) 1.1016(4) 1.2878(4) 0.0424(14) Uani 1 1 d . . . . .
H54A H 0.867747 1.118137 1.323896 0.064 Uiso 1 1 calc R U . . .
H54B H 0.963605 1.151635 1.318136 0.064 Uiso 1 1 calc R U . . .
H54C H 0.922789 1.041052 1.281312 0.064 Uiso 1 1 calc R U . . .
C55 C 0.9272(4) 1.0668(4) 1.1373(4) 0.0362(13) Uani 1 1 d . . . . .
H55A H 0.938339 1.004086 1.127098 0.054 Uiso 1 1 calc R U . . .
H55B H 0.984002 1.114582 1.170100 0.054 Uiso 1 1 calc R U . . .
H55C H 0.900206 1.065398 1.078840 0.054 Uiso 1 1 calc R U . . .
C56 C 0.3797(3) 0.8073(4) 1.0951(3) 0.0279(11) Uani 1 1 d . . . . .
C57 C 0.3040(3) 0.8380(4) 1.1168(3) 0.0290(12) Uani 1 1 d . . . . .
C58 C 0.2622(3) 0.8095(4) 1.1665(4) 0.0324(12) Uani 1 1 d . . . . .
H58 H 0.208789 0.828765 1.174982 0.039 Uiso 1 1 calc R U . . .
C59 C 0.2971(3) 0.7534(4) 1.2038(3) 0.0291(11) Uani 1 1 d . . . . .
C60 C 0.3762(4) 0.7241(4) 1.1911(3) 0.0308(12) Uani 1 1 d . . . . .
C61 C 0.4140(3) 0.7482(4) 1.1354(3) 0.0259(11) Uani 1 1 d . . . . .
C62 C 0.5303(4) 0.6742(4) 1.1566(4) 0.0316(12) Uani 1 1 d . . . . .
H62 H 0.582629 0.655302 1.144040 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5002(4) 0.6512(4) 1.2159(4) 0.0345(13) Uani 1 1 d . . . . .
H63 H 0.533057 0.619772 1.244874 0.041 Uiso 1 1 calc R U . . .
C64 C 0.4229(4) 0.6741(4) 1.2325(4) 0.0344(12) Uani 1 1 d . . . . .
H64 H 0.400735 0.656749 1.271322 0.041 Uiso 1 1 calc R U . . .
C65 C 0.3780(3) 0.6341(4) 0.8326(3) 0.0281(11) Uani 1 1 d . . . . .
C66 C 0.3037(3) 0.5671(4) 0.7609(3) 0.0276(11) Uani 1 1 d . . . . .
C67 C 0.2616(3) 0.5772(4) 0.6843(3) 0.0281(11) Uani 1 1 d . . . . .
H67 H 0.208015 0.532649 0.640944 0.034 Uiso 1 1 calc R U . . .
C68 C 0.2961(4) 0.6496(4) 0.6707(4) 0.0317(12) Uani 1 1 d . . . . .
C69 C 0.3762(3) 0.7173(4) 0.7355(3) 0.0281(11) Uani 1 1 d . . . . .
C70 C 0.4145(3) 0.7106(4) 0.8165(3) 0.0280(11) Uani 1 1 d . . . . .
C71 C 0.5308(4) 0.8403(4) 0.8699(4) 0.0349(13) Uani 1 1 d . . . . .
H71 H 0.583493 0.883662 0.916289 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5009(4) 0.8498(4) 0.7911(4) 0.0371(13) Uani 1 1 d . . . . .
H72 H 0.533937 0.897226 0.783537 0.045 Uiso 1 1 calc R U . . .
C73 C 0.4239(4) 0.7902(4) 0.7253(4) 0.0339(12) Uani 1 1 d . . . . .
H73 H 0.401858 0.797252 0.672303 0.041 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
I1 C4 2.103(5) . ?
I2 C2 2.102(5) . ?
I3 C18 2.106(5) . ?
I4 C16 2.099(5) . ?
Zn1 O1 2.083(3) . ?
Zn1 O2 2.084(4) . ?
Zn1 N1 2.162(4) . ?
Zn1 N2 2.140(4) . ?
Zn1 N3 2.159(4) . ?
Zn1 N4 2.174(4) . ?
O1 C1 1.285(6) . ?
O2 C15 1.288(6) . ?
N1 C10 1.327(7) . ?
N1 C14 1.355(7) . ?
N2 C6 1.363(6) . ?
N2 C9 1.320(6) . ?
N3 C24 1.341(6) . ?
N3 C28 1.343(6) . ?
N4 C19 1.338(6) . ?
N4 C23 1.348(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.450(7) . ?
C2 C3 1.414(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C4 C5 1.410(7) . ?
C5 C6 1.427(6) . ?
C5 C7 1.419(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.418(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(8) . ?
C13 C14 1.426(7) . ?
C13 C18 1.408(8) . ?
C14 C15 1.453(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.403(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C21 C22 1.404(7) . ?
C21 C33 1.535(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(7) . ?
C23 C24 1.497(7) . ?
C24 C25 1.396(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(7) . ?
C26 C27 1.407(7) . ?
C26 C29 1.518(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.540(7) . ?
C29 C31 1.530(8) . ?
C29 C32 1.533(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.508(8) . ?
C33 C35 1.510(9) . ?
C33 C36 1.530(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
I5 C66 2.095(5) . ?
I6 C68 2.106(5) . ?
I7 C57 2.098(5) . ?
I8 C59 2.106(5) . ?
Zn2 O3 2.051(4) . ?
Zn2 O4 2.047(4) . ?
Zn2 N5 2.236(4) . ?
Zn2 N6 2.235(4) . ?
Zn2 N7 2.151(4) . ?
Zn2 N8 2.136(4) . ?
O3 C65 1.282(6) . ?
O4 C56 1.281(6) . ?
N5 C70 1.361(7) . ?
N5 C71 1.321(7) . ?
N6 C61 1.373(6) . ?
N6 C62 1.328(6) . ?
N7 C47 1.340(6) . ?
N7 C51 1.336(6) . ?
N8 C37 1.340(7) . ?
N8 C42 1.353(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(8) . ?
C39 C41 1.393(7) . ?
C39 C43 1.535(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(7) . ?
C42 C47 1.505(7) . ?
C43 C44 1.533(7) . ?
C43 C45 1.519(9) . ?
C43 C46 1.537(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.388(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.412(7) . ?
C49 C50 1.396(7) . ?
C49 C52 1.525(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.545(7) . ?
C52 C54 1.536(7) . ?
C52 C55 1.541(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.411(7) . ?
C56 C61 1.457(7) . ?
C57 C58 1.388(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(7) . ?
C59 C60 1.412(7) . ?
C60 C61 1.408(8) . ?
C60 C64 1.420(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(7) . ?
C65 C70 1.460(8) . ?
C66 C67 1.404(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.362(8) . ?
C68 C69 1.426(8) . ?
C69 C70 1.428(7) . ?
C69 C73 1.423(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.361(8) . ?
C73 H73 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
O1 Zn1 O2 161.76(13) . . ?
O1 Zn1 N1 89.89(15) . . ?
O1 Zn1 N2 78.38(14) . . ?
O1 Zn1 N3 104.52(15) . . ?
O1 Zn1 N4 91.28(14) . . ?
O2 Zn1 N1 78.21(15) . . ?
O2 Zn1 N2 89.71(15) . . ?
O2 Zn1 N3 90.17(15) . . ?
O2 Zn1 N4 103.13(14) . . ?
N1 Zn1 N4 93.75(15) . . ?
N2 Zn1 N1 98.79(15) . . ?
N2 Zn1 N3 95.31(15) . . ?
N2 Zn1 N4 163.67(17) . . ?
N3 Zn1 N1 161.61(15) . . ?
N3 Zn1 N4 74.88(15) . . ?
C1 O1 Zn1 114.4(3) . . ?
C15 O2 Zn1 114.4(3) . . ?
C10 N1 Zn1 127.7(4) . . ?
C10 N1 C14 120.4(5) . . ?
C14 N1 Zn1 111.4(3) . . ?
C6 N2 Zn1 112.3(3) . . ?
C9 N2 Zn1 127.5(3) . . ?
C9 N2 C6 120.2(4) . . ?
C24 N3 Zn1 117.9(3) . . ?
C24 N3 C28 117.6(4) . . ?
C28 N3 Zn1 124.5(3) . . ?
C19 N4 Zn1 125.1(3) . . ?
C19 N4 C23 117.7(4) . . ?
C23 N4 Zn1 117.1(3) . . ?
O1 C1 C2 125.6(5) . . ?
O1 C1 C6 120.0(4) . . ?
C2 C1 C6 114.4(4) . . ?
C1 C2 I2 117.6(4) . . ?
C1 C2 C3 123.0(5) . . ?
C3 C2 I2 119.4(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 I1 118.6(4) . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 I1 120.9(4) . . ?
C4 C5 C6 117.6(5) . . ?
C4 C5 C7 126.3(4) . . ?
C7 C5 C6 116.0(4) . . ?
N2 C6 C1 114.9(4) . . ?
N2 C6 C5 121.8(4) . . ?
C5 C6 C1 123.3(4) . . ?
C5 C7 H7 119.5 . . ?
C8 C7 C5 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.4 . . ?
N2 C9 C8 121.7(5) . . ?
N2 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N1 C10 H10 119.5 . . ?
N1 C10 C11 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 115.6(5) . . ?
C18 C13 C12 126.6(5) . . ?
C18 C13 C14 117.7(5) . . ?
N1 C14 C13 122.1(5) . . ?
N1 C14 C15 115.4(4) . . ?
C13 C14 C15 122.5(5) . . ?
O2 C15 C14 119.8(5) . . ?
O2 C15 C16 125.2(5) . . ?
C16 C15 C14 115.0(5) . . ?
C15 C16 I4 118.1(4) . . ?
C15 C16 C17 122.8(5) . . ?
C17 C16 I4 119.0(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 I3 120.5(4) . . ?
C17 C18 I3 118.7(4) . . ?
C17 C18 C13 120.5(5) . . ?
N4 C19 H19 118.3 . . ?
N4 C19 C20 123.5(5) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 116.7(4) . . ?
C20 C21 C33 120.6(4) . . ?
C22 C21 C33 122.7(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
N4 C23 C22 122.0(4) . . ?
N4 C23 C24 115.0(4) . . ?
C22 C23 C24 123.0(4) . . ?
N3 C24 C23 114.9(4) . . ?
N3 C24 C25 122.1(4) . . ?
C25 C24 C23 122.9(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 115.5(5) . . ?
C25 C26 C29 124.2(4) . . ?
C27 C26 C29 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
N3 C28 C27 123.4(5) . . ?
N3 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C26 C29 C30 109.1(4) . . ?
C26 C29 C31 109.0(5) . . ?
C26 C29 C32 111.6(4) . . ?
C31 C29 C30 108.9(5) . . ?
C31 C29 C32 109.8(5) . . ?
C32 C29 C30 108.5(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C21 111.6(4) . . ?
C34 C33 C35 111.0(6) . . ?
C34 C33 C36 107.7(5) . . ?
C35 C33 C21 108.8(4) . . ?
C35 C33 C36 108.4(5) . . ?
C36 C33 C21 109.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 Zn2 N5 77.75(15) . . ?
O3 Zn2 N6 93.76(16) . . ?
O3 Zn2 N7 160.18(16) . . ?
O3 Zn2 N8 94.42(15) . . ?
O4 Zn2 O3 98.93(15) . . ?
O4 Zn2 N5 93.46(15) . . ?
O4 Zn2 N6 77.53(15) . . ?
O4 Zn2 N7 95.31(16) . . ?
O4 Zn2 N8 160.96(15) . . ?
N6 Zn2 N5 166.64(15) . . ?
N7 Zn2 N5 87.74(16) . . ?
N7 Zn2 N6 102.75(16) . . ?
N8 Zn2 N5 102.64(16) . . ?
N8 Zn2 N6 88.15(15) . . ?
N8 Zn2 N7 75.48(16) . . ?
C65 O3 Zn2 114.4(3) . . ?
C56 O4 Zn2 113.8(3) . . ?
C70 N5 Zn2 108.3(3) . . ?
C71 N5 Zn2 132.3(4) . . ?
C71 N5 C70 118.9(5) . . ?
C61 N6 Zn2 109.1(3) . . ?
C62 N6 Zn2 132.4(4) . . ?
C62 N6 C61 117.9(5) . . ?
C47 N7 Zn2 117.3(3) . . ?
C51 N7 Zn2 123.3(3) . . ?
C51 N7 C47 119.2(5) . . ?
C37 N8 Zn2 123.6(4) . . ?
C37 N8 C42 118.1(4) . . ?
C42 N8 Zn2 118.1(3) . . ?
N8 C37 H37 118.6 . . ?
N8 C37 C38 122.8(5) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C41 116.6(5) . . ?
C38 C39 C43 122.6(5) . . ?
C41 C39 C43 120.7(5) . . ?
C39 C41 H41 119.5 . . ?
C42 C41 C39 121.1(5) . . ?
C42 C41 H41 119.5 . . ?
N8 C42 C41 121.4(5) . . ?
N8 C42 C47 113.8(4) . . ?
C41 C42 C47 124.8(5) . . ?
C39 C43 C46 111.3(5) . . ?
C44 C43 C39 110.8(4) . . ?
C44 C43 C46 108.7(4) . . ?
C45 C43 C39 107.0(4) . . ?
C45 C43 C44 110.0(5) . . ?
C45 C43 C46 109.1(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C42 115.2(4) . . ?
N7 C47 C48 121.6(4) . . ?
C48 C47 C42 123.2(4) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C52 120.9(4) . . ?
C50 C49 C48 116.1(5) . . ?
C50 C49 C52 122.9(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 119.9 . . ?
N7 C51 C50 122.4(5) . . ?
N7 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C49 C52 C53 111.4(4) . . ?
C49 C52 C54 107.9(5) . . ?
C49 C52 C55 110.7(4) . . ?
C54 C52 C53 108.9(5) . . ?
C54 C52 C55 109.2(4) . . ?
C55 C52 C53 108.7(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O4 C56 C57 124.4(5) . . ?
O4 C56 C61 121.9(4) . . ?
C57 C56 C61 113.6(5) . . ?
C56 C57 I7 118.1(4) . . ?
C58 C57 I7 118.4(4) . . ?
C58 C57 C56 123.4(5) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.1(5) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 I8 118.0(4) . . ?
C58 C59 C60 119.8(5) . . ?
C60 C59 I8 122.1(4) . . ?
C59 C60 C64 125.1(5) . . ?
C61 C60 C59 118.1(5) . . ?
C61 C60 C64 116.8(5) . . ?
N6 C61 C56 113.4(5) . . ?
N6 C61 C60 122.8(4) . . ?
C60 C61 C56 123.7(4) . . ?
N6 C62 H62 118.4 . . ?
N6 C62 C63 123.1(5) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C60 C64 H64 120.3 . . ?
C63 C64 C60 119.5(5) . . ?
C63 C64 H64 120.3 . . ?
O3 C65 C66 125.4(5) . . ?
O3 C65 C70 120.4(5) . . ?
C66 C65 C70 114.1(4) . . ?
C65 C66 I5 118.0(4) . . ?
C65 C66 C67 123.5(5) . . ?
C67 C66 I5 118.4(4) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.4(5) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 I6 119.2(4) . . ?
C67 C68 C69 119.8(5) . . ?
C69 C68 I6 121.0(4) . . ?
C68 C69 C70 118.2(5) . . ?
C73 C69 C68 125.4(5) . . ?
C73 C69 C70 116.4(5) . . ?
N5 C70 C65 115.4(4) . . ?
N5 C70 C69 122.0(5) . . ?
C69 C70 C65 122.6(5) . . ?
N5 C71 H71 118.4 . . ?
N5 C71 C72 123.3(5) . . ?
C72 C71 H71 118.4 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(5) . . ?
C73 C72 H72 120.5 . . ?
C69 C73 H73 119.8 . . ?
C72 C73 C69 120.3(5) . . ?
C72 C73 H73 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C4 C5 C6 -177.4(4) . . . . ?
I1 C4 C5 C7 6.3(8) . . . . ?
I2 C2 C3 C4 176.4(4) . . . . ?
I4 C16 C17 C18 -179.8(4) . . . . ?
Zn1 O1 C1 C2 -175.1(4) . . . . ?
Zn1 O1 C1 C6 2.3(6) . . . . ?
Zn1 O2 C15 C14 -2.1(5) . . . . ?
Zn1 O2 C15 C16 178.1(4) . . . . ?
Zn1 N1 C10 C11 170.9(3) . . . . ?
Zn1 N1 C14 C13 -170.6(4) . . . . ?
Zn1 N1 C14 C15 9.4(5) . . . . ?
Zn1 N2 C6 C1 1.5(5) . . . . ?
Zn1 N2 C6 C5 -179.9(4) . . . . ?
Zn1 N2 C9 C8 -177.3(4) . . . . ?
Zn1 N3 C24 C23 -4.6(5) . . . . ?
Zn1 N3 C24 C25 174.8(4) . . . . ?
Zn1 N3 C28 C27 -175.7(4) . . . . ?
Zn1 N4 C19 C20 -175.1(4) . . . . ?
Zn1 N4 C23 C22 173.7(4) . . . . ?
Zn1 N4 C23 C24 -4.2(5) . . . . ?
O1 C1 C2 I2 4.0(7) . . . . ?
O1 C1 C2 C3 -177.4(5) . . . . ?
O1 C1 C6 N2 -2.6(7) . . . . ?
O1 C1 C6 C5 178.8(4) . . . . ?
O2 C15 C16 I4 4.0(6) . . . . ?
O2 C15 C16 C17 -172.1(4) . . . . ?
N1 C10 C11 C12 -1.5(7) . . . . ?
N1 C14 C15 O2 -5.3(6) . . . . ?
N1 C14 C15 C16 174.5(4) . . . . ?
N3 C24 C25 C26 0.7(8) . . . . ?
N4 C19 C20 C21 2.6(9) . . . . ?
N4 C23 C24 N3 5.7(6) . . . . ?
N4 C23 C24 C25 -173.6(5) . . . . ?
C1 C2 C3 C4 -2.2(8) . . . . ?
C2 C1 C6 N2 175.1(4) . . . . ?
C2 C1 C6 C5 -3.5(7) . . . . ?
C2 C3 C4 I1 178.7(4) . . . . ?
C2 C3 C4 C5 -2.7(9) . . . . ?
C3 C4 C5 C6 4.1(8) . . . . ?
C3 C4 C5 C7 -172.2(5) . . . . ?
C4 C5 C6 N2 -179.4(5) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C7 C8 177.1(5) . . . . ?
C5 C7 C8 C9 1.4(8) . . . . ?
C6 N2 C9 C8 0.1(7) . . . . ?
C6 C1 C2 I2 -173.5(3) . . . . ?
C6 C1 C2 C3 5.1(7) . . . . ?
C6 C5 C7 C8 0.8(8) . . . . ?
C7 C5 C6 N2 -2.7(7) . . . . ?
C7 C5 C6 C1 175.8(5) . . . . ?
C7 C8 C9 N2 -2.0(8) . . . . ?
C9 N2 C6 C1 -176.3(4) . . . . ?
C9 N2 C6 C5 2.3(7) . . . . ?
C10 N1 C14 C13 2.3(7) . . . . ?
C10 N1 C14 C15 -177.6(4) . . . . ?
C10 C11 C12 C13 2.3(8) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C11 C12 C13 C18 179.2(5) . . . . ?
C12 C13 C14 N1 -1.5(7) . . . . ?
C12 C13 C14 C15 178.4(4) . . . . ?
C12 C13 C18 I3 13.0(7) . . . . ?
C12 C13 C18 C17 -173.6(5) . . . . ?
C13 C14 C15 O2 174.7(4) . . . . ?
C13 C14 C15 C16 -5.4(7) . . . . ?
C14 N1 C10 C11 -0.8(7) . . . . ?
C14 C13 C18 I3 -167.0(3) . . . . ?
C14 C13 C18 C17 6.4(7) . . . . ?
C14 C15 C16 I4 -175.8(3) . . . . ?
C14 C15 C16 C17 8.1(7) . . . . ?
C15 C16 C17 C18 -3.7(8) . . . . ?
C16 C17 C18 I3 169.5(4) . . . . ?
C16 C17 C18 C13 -4.0(8) . . . . ?
C18 C13 C14 N1 178.5(4) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
C19 N4 C23 C22 -2.6(7) . . . . ?
C19 N4 C23 C24 179.6(4) . . . . ?
C19 C20 C21 C22 -4.0(8) . . . . ?
C19 C20 C21 C33 177.4(5) . . . . ?
C20 C21 C22 C23 2.3(7) . . . . ?
C20 C21 C33 C34 -166.2(6) . . . . ?
C20 C21 C33 C35 71.1(7) . . . . ?
C20 C21 C33 C36 -47.1(7) . . . . ?
C21 C22 C23 N4 1.0(8) . . . . ?
C21 C22 C23 C24 178.7(5) . . . . ?
C22 C21 C33 C34 15.3(8) . . . . ?
C22 C21 C33 C35 -107.4(6) . . . . ?
C22 C21 C33 C36 134.3(5) . . . . ?
C22 C23 C24 N3 -172.1(5) . . . . ?
C22 C23 C24 C25 8.6(8) . . . . ?
C23 N4 C19 C20 0.8(8) . . . . ?
C23 C24 C25 C26 180.0(4) . . . . ?
C24 N3 C28 C27 1.3(8) . . . . ?
C24 C25 C26 C27 2.2(7) . . . . ?
C24 C25 C26 C29 -178.7(5) . . . . ?
C25 C26 C27 C28 -3.4(8) . . . . ?
C25 C26 C29 C30 129.2(5) . . . . ?
C25 C26 C29 C31 -112.1(6) . . . . ?
C25 C26 C29 C32 9.4(7) . . . . ?
C26 C27 C28 N3 1.7(8) . . . . ?
C27 C26 C29 C30 -51.7(7) . . . . ?
C27 C26 C29 C31 67.0(6) . . . . ?
C27 C26 C29 C32 -171.5(5) . . . . ?
C28 N3 C24 C23 178.2(4) . . . . ?
C28 N3 C24 C25 -2.5(7) . . . . ?
C29 C26 C27 C28 177.5(5) . . . . ?
C33 C21 C22 C23 -179.1(5) . . . . ?
I5 C66 C67 C68 -170.7(4) . . . . ?
I6 C68 C69 C70 173.5(3) . . . . ?
I6 C68 C69 C73 -8.7(7) . . . . ?
I7 C57 C58 C59 -171.5(4) . . . . ?
I8 C59 C60 C61 173.9(4) . . . . ?
I8 C59 C60 C64 -8.2(8) . . . . ?
Zn2 O3 C65 C66 -168.6(4) . . . . ?
Zn2 O3 C65 C70 15.8(6) . . . . ?
Zn2 O4 C56 C57 -166.7(4) . . . . ?
Zn2 O4 C56 C61 16.8(6) . . . . ?
Zn2 N5 C70 C65 -12.9(5) . . . . ?
Zn2 N5 C70 C69 169.1(4) . . . . ?
Zn2 N5 C71 C72 -170.2(4) . . . . ?
Zn2 N6 C61 C56 -13.5(5) . . . . ?
Zn2 N6 C61 C60 168.9(4) . . . . ?
Zn2 N6 C62 C63 -169.9(4) . . . . ?
Zn2 N7 C47 C42 -4.9(5) . . . . ?
Zn2 N7 C47 C48 175.6(4) . . . . ?
Zn2 N7 C51 C50 -173.5(4) . . . . ?
Zn2 N8 C37 C38 -175.7(4) . . . . ?
Zn2 N8 C42 C41 176.5(4) . . . . ?
Zn2 N8 C42 C47 -3.0(5) . . . . ?
O3 C65 C66 I5 -5.3(7) . . . . ?
O3 C65 C66 C67 177.7(5) . . . . ?
O3 C65 C70 N5 -0.7(7) . . . . ?
O3 C65 C70 C69 177.3(4) . . . . ?
O4 C56 C57 I7 -4.7(7) . . . . ?
O4 C56 C57 C58 178.9(5) . . . . ?
O4 C56 C61 N6 -1.0(7) . . . . ?
O4 C56 C61 C60 176.6(5) . . . . ?
N5 C71 C72 C73 2.2(9) . . . . ?
N6 C62 C63 C64 2.6(9) . . . . ?
N7 C47 C48 C49 -2.0(8) . . . . ?
N8 C37 C38 C39 -0.4(8) . . . . ?
N8 C42 C47 N7 5.1(6) . . . . ?
N8 C42 C47 C48 -175.4(5) . . . . ?
C37 N8 C42 C41 1.6(7) . . . . ?
C37 N8 C42 C47 -177.8(4) . . . . ?
C37 C38 C39 C41 1.4(8) . . . . ?
C37 C38 C39 C43 -174.3(5) . . . . ?
C38 C39 C41 C42 -0.9(8) . . . . ?
C38 C39 C43 C44 -137.9(5) . . . . ?
C38 C39 C43 C45 102.3(6) . . . . ?
C38 C39 C43 C46 -16.8(7) . . . . ?
C39 C41 C42 N8 -0.6(8) . . . . ?
C39 C41 C42 C47 178.8(5) . . . . ?
C41 C39 C43 C44 46.7(7) . . . . ?
C41 C39 C43 C45 -73.2(6) . . . . ?
C41 C39 C43 C46 167.8(5) . . . . ?
C41 C42 C47 N7 -174.3(5) . . . . ?
C41 C42 C47 C48 5.2(8) . . . . ?
C42 N8 C37 C38 -1.1(8) . . . . ?
C42 C47 C48 C49 178.6(5) . . . . ?
C43 C39 C41 C42 174.8(5) . . . . ?
C47 N7 C51 C50 0.1(8) . . . . ?
C47 C48 C49 C50 0.6(7) . . . . ?
C47 C48 C49 C52 177.6(5) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C48 C49 C52 C53 170.6(5) . . . . ?
C48 C49 C52 C54 -70.0(6) . . . . ?
C48 C49 C52 C55 49.5(6) . . . . ?
C49 C50 C51 N7 -1.5(8) . . . . ?
C50 C49 C52 C53 -12.6(7) . . . . ?
C50 C49 C52 C54 106.9(6) . . . . ?
C50 C49 C52 C55 -133.6(5) . . . . ?
C51 N7 C47 C42 -178.9(4) . . . . ?
C51 N7 C47 C48 1.6(7) . . . . ?
C52 C49 C50 C51 -175.9(5) . . . . ?
C56 C57 C58 C59 4.8(8) . . . . ?
C57 C56 C61 N6 -177.9(4) . . . . ?
C57 C56 C61 C60 -0.3(7) . . . . ?
C57 C58 C59 I8 -178.3(4) . . . . ?
C57 C58 C59 C60 -0.4(8) . . . . ?
C58 C59 C60 C61 -4.0(8) . . . . ?
C58 C59 C60 C64 174.0(5) . . . . ?
C59 C60 C61 N6 -178.3(5) . . . . ?
C59 C60 C61 C56 4.3(8) . . . . ?
C59 C60 C64 C63 -178.7(5) . . . . ?
C61 N6 C62 C63 0.1(8) . . . . ?
C61 C56 C57 I7 172.0(3) . . . . ?
C61 C56 C57 C58 -4.3(7) . . . . ?
C61 C60 C64 C63 -0.8(8) . . . . ?
C62 N6 C61 C56 174.3(4) . . . . ?
C62 N6 C61 C60 -3.3(7) . . . . ?
C62 C63 C64 C60 -2.2(8) . . . . ?
C64 C60 C61 N6 3.6(7) . . . . ?
C64 C60 C61 C56 -173.8(5) . . . . ?
C65 C66 C67 C68 6.3(8) . . . . ?
C66 C65 C70 N5 -176.8(4) . . . . ?
C66 C65 C70 C69 1.2(7) . . . . ?
C66 C67 C68 I6 -178.4(4) . . . . ?
C66 C67 C68 C69 -0.4(7) . . . . ?
C67 C68 C69 C70 -4.5(7) . . . . ?
C67 C68 C69 C73 173.4(5) . . . . ?
C68 C69 C70 N5 -178.0(4) . . . . ?
C68 C69 C70 C65 4.1(7) . . . . ?
C68 C69 C73 C72 -178.7(5) . . . . ?
C70 N5 C71 C72 0.9(8) . . . . ?
C70 C65 C66 I5 170.6(3) . . . . ?
C70 C65 C66 C67 -6.4(7) . . . . ?
C70 C69 C73 C72 -0.8(7) . . . . ?
C71 N5 C70 C65 174.1(5) . . . . ?
C71 N5 C70 C69 -3.9(7) . . . . ?
C71 C72 C73 C69 -2.1(8) . . . . ?
C73 C69 C70 N5 3.9(7) . . . . ?
C73 C69 C70 C65 -174.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DQ20
_database_code_depnum_ccdc_archive 'CCDC 2233917'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H16 Br2 N2 O Zn0.5'
_chemical_formula_sum            'C18 H16 Br2 N2 O Zn0.50'
_chemical_formula_weight         468.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6190(6)
_cell_length_b                   26.8446(13)
_cell_length_c                   11.0084(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4939(17)
_cell_angle_gamma                90.00
_cell_volume                     3469.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7823
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.2355.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33167
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2961
_reflns_number_total             3572
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C13(H13), C3(H3), C9(H9), C7(H7), C11(H11)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.11167(2) 0.388348(11) 1.09889(3) 0.03950(10) Uani 1 1 d . . .
Br2 Br 0.64897(2) 0.372907(11) 1.03388(3) 0.04268(10) Uani 1 1 d . . .
Zn1 Zn 1.0000 0.247955(16) 0.7500 0.03183(12) Uani 1 2 d S . .
N1 N 0.84597(18) 0.25450(8) 0.7928(2) 0.0321(5) Uani 1 1 d . . .
N2 N 0.92933(18) 0.18338(8) 0.6292(2) 0.0316(5) Uani 1 1 d . . .
C16 C 0.6786(3) 0.06346(14) 0.2828(3) 0.0587(9) Uani 1 1 d . . .
H16A H 0.6936 0.0860 0.2208 0.088 Uiso 1 1 calc R . .
H16B H 0.6251 0.0793 0.3167 0.088 Uiso 1 1 calc R . .
H16C H 0.6455 0.0324 0.2384 0.088 Uiso 1 1 calc R . .
C2 C 0.9713(2) 0.35439(10) 1.0194(3) 0.0314(5) Uani 1 1 d . . .
C6 C 0.8538(2) 0.29223(10) 0.8779(2) 0.0301(5) Uani 1 1 d . . .
C1 C 0.9659(2) 0.31532(10) 0.9334(2) 0.0308(5) Uani 1 1 d . . .
C4 C 0.7738(2) 0.34866(10) 0.9930(3) 0.0337(6) Uani 1 1 d . . .
C17 C 0.8803(3) 0.03526(15) 0.3402(3) 0.0603(9) Uani 1 1 d . . .
H17A H 0.8544 0.0047 0.2892 0.091 Uiso 1 1 calc R . .
H17B H 0.9526 0.0289 0.4122 0.091 Uiso 1 1 calc R . .
H17C H 0.8911 0.0615 0.2839 0.091 Uiso 1 1 calc R . .
C5 C 0.7585(2) 0.30800(10) 0.9081(3) 0.0324(6) Uani 1 1 d . . .
C14 C 0.9587(2) 0.13745(10) 0.6805(2) 0.0300(5) Uani 1 1 d . . .
C10 C 0.8551(2) 0.18692(11) 0.5073(3) 0.0376(6) Uani 1 1 d . . .
H10 H 0.8338 0.2192 0.4711 0.045 Uiso 1 1 calc R . .
C8 C 0.6519(2) 0.24183(11) 0.7694(3) 0.0377(6) Uani 1 1 d . . .
H8 H 0.5840 0.2229 0.7323 0.045 Uiso 1 1 calc R . .
C13 C 0.9151(2) 0.09496(10) 0.6082(2) 0.0307(5) Uani 1 1 d . . .
H13 H 0.9383 0.0631 0.6463 0.037 Uiso 1 1 calc R . .
C3 C 0.8780(2) 0.37128(10) 1.0483(3) 0.0343(6) Uani 1 1 d . . .
H3 H 0.8870 0.3985 1.1063 0.041 Uiso 1 1 calc R . .
C9 C 0.6559(2) 0.28077(11) 0.8496(3) 0.0358(6) Uani 1 1 d . . .
H9 H 0.5899 0.2898 0.8666 0.043 Uiso 1 1 calc R . .
C7 C 0.7489(2) 0.22990(11) 0.7420(3) 0.0340(6) Uani 1 1 d . . .
H7 H 0.7447 0.2030 0.6844 0.041 Uiso 1 1 calc R . .
C18 C 0.7684(3) 0.01003(11) 0.4767(3) 0.0457(7) Uani 1 1 d . . .
H18A H 0.7156 0.0215 0.5176 0.069 Uiso 1 1 calc R . .
H18B H 0.8404 0.0000 0.5447 0.069 Uiso 1 1 calc R . .
H18C H 0.7350 -0.0185 0.4199 0.069 Uiso 1 1 calc R . .
C11 C 0.8073(2) 0.14588(11) 0.4304(3) 0.0387(6) Uani 1 1 d . . .
H11 H 0.7540 0.1503 0.3440 0.046 Uiso 1 1 calc R . .
C12 C 0.8374(2) 0.09833(11) 0.4799(2) 0.0329(6) Uani 1 1 d . . .
C15 C 0.7903(2) 0.05213(12) 0.3959(3) 0.0402(6) Uani 1 1 d . . .
O1 O 1.04881(15) 0.29908(7) 0.90337(18) 0.0347(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.897(3) . ?
Br2 C4 1.904(3) . ?
Zn1 N1 2.168(2) 2_756 ?
Zn1 N1 2.168(2) . ?
Zn1 N2 2.168(2) . ?
Zn1 N2 2.168(2) 2_756 ?
Zn1 O1 2.0860(19) . ?
Zn1 O1 2.0860(19) 2_756 ?
N1 C6 1.359(3) . ?
N1 C7 1.322(3) . ?
N2 C14 1.350(3) . ?
N2 C10 1.329(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.531(4) . ?
C2 C1 1.398(4) . ?
C2 C3 1.402(4) . ?
C6 C1 1.458(4) . ?
C6 C5 1.425(3) . ?
C1 O1 1.283(3) . ?
C4 C5 1.404(4) . ?
C4 C3 1.372(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.544(4) . ?
C5 C9 1.419(4) . ?
C14 C14 1.504(5) 2_756 ?
C14 C13 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(4) . ?
C8 C7 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(4) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.525(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 C15 1.531(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 170.71(12) . 2_756 ?
N1 Zn1 N2 97.56(8) . 2_756 ?
N1 Zn1 N2 89.88(8) 2_756 2_756 ?
N1 Zn1 N2 89.88(8) . . ?
N1 Zn1 N2 97.56(8) 2_756 . ?
N2 Zn1 N2 73.81(12) . 2_756 ?
O1 Zn1 N1 95.74(7) 2_756 . ?
O1 Zn1 N1 95.74(7) . 2_756 ?
O1 Zn1 N1 78.07(8) 2_756 2_756 ?
O1 Zn1 N1 78.07(8) . . ?
O1 Zn1 N2 95.54(8) 2_756 . ?
O1 Zn1 N2 162.88(8) . . ?
O1 Zn1 N2 95.54(8) . 2_756 ?
O1 Zn1 N2 162.88(8) 2_756 2_756 ?
O1 Zn1 O1 97.72(11) . 2_756 ?
C6 N1 Zn1 111.44(17) . . ?
C7 N1 Zn1 129.30(18) . . ?
C7 N1 C6 119.1(2) . . ?
C14 N2 Zn1 119.05(17) . . ?
C10 N2 Zn1 122.79(19) . . ?
C10 N2 C14 118.1(2) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C1 C2 Br1 118.55(19) . . ?
C1 C2 C3 124.1(2) . . ?
C3 C2 Br1 117.4(2) . . ?
N1 C6 C1 114.9(2) . . ?
N1 C6 C5 121.9(2) . . ?
C5 C6 C1 123.2(2) . . ?
C2 C1 C6 113.7(2) . . ?
O1 C1 C2 126.0(2) . . ?
O1 C1 C6 120.3(2) . . ?
C5 C4 Br2 120.0(2) . . ?
C3 C4 Br2 119.0(2) . . ?
C3 C4 C5 121.0(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C6 C5 C4 117.7(2) . . ?
C9 C5 C6 116.7(2) . . ?
C9 C5 C4 125.6(2) . . ?
N2 C14 C14 114.04(14) . 2_756 ?
C13 C14 N2 121.5(2) . . ?
C13 C14 C14 124.50(16) . 2_756 ?
N2 C10 H10 118.4 . . ?
N2 C10 C11 123.2(3) . . ?
C11 C10 H10 118.4 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
N1 C7 C8 122.8(3) . . ?
N1 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C15 122.1(3) . . ?
C11 C12 C13 116.6(3) . . ?
C11 C12 C15 121.3(2) . . ?
C16 C15 C18 108.2(3) . . ?
C16 C15 C12 111.6(3) . . ?
C17 C15 C16 109.1(3) . . ?
C17 C15 C18 109.4(3) . . ?
C17 C15 C12 107.3(2) . . ?
C18 C15 C12 111.2(2) . . ?
C1 O1 Zn1 113.91(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C1 C6 -179.68(18) . . . . ?
Br1 C2 C1 O1 1.2(4) . . . . ?
Br1 C2 C3 C4 179.4(2) . . . . ?
Br2 C4 C5 C6 178.25(19) . . . . ?
Br2 C4 C5 C9 -2.1(4) . . . . ?
Br2 C4 C3 C2 -179.7(2) . . . . ?
Zn1 N1 C6 C1 -7.3(3) . . . . ?
Zn1 N1 C6 C5 171.86(19) . . . . ?
Zn1 N1 C7 C8 -173.0(2) . . . . ?
Zn1 N2 C14 C14 -0.9(3) . . . 2_756 ?
Zn1 N2 C14 C13 179.25(17) . . . . ?
Zn1 N2 C10 C11 -178.3(2) . . . . ?
N1 Zn1 N1 C6 -39.49(16) 2_756 . . . ?
N1 Zn1 N1 C7 135.6(2) 2_756 . . . ?
N1 Zn1 N2 C14 -97.55(18) . . . . ?
N1 Zn1 N2 C14 88.03(18) 2_756 . . . ?
N1 Zn1 N2 C10 80.3(2) . . . . ?
N1 Zn1 N2 C10 -94.1(2) 2_756 . . . ?
N1 Zn1 O1 C1 -10.37(17) . . . . ?
N1 Zn1 O1 C1 162.61(18) 2_756 . . . ?
N1 C6 C1 C2 179.3(2) . . . . ?
N1 C6 C1 O1 -1.5(3) . . . . ?
N1 C6 C5 C4 -177.4(2) . . . . ?
N1 C6 C5 C9 2.9(4) . . . . ?
N2 Zn1 N1 C6 103.50(17) 2_756 . . . ?
N2 Zn1 N1 C6 177.15(17) . . . . ?
N2 Zn1 N1 C7 -7.8(2) . . . . ?
N2 Zn1 N1 C7 -81.4(2) 2_756 . . . ?
N2 Zn1 N2 C14 0.36(13) 2_756 . . . ?
N2 Zn1 N2 C10 178.2(3) 2_756 . . . ?
N2 Zn1 O1 C1 -56.5(3) . . . . ?
N2 Zn1 O1 C1 -106.95(18) 2_756 . . . ?
N2 C14 C13 C12 -1.1(4) . . . . ?
N2 C10 C11 C12 -0.7(4) . . . . ?
C2 C1 O1 Zn1 -170.9(2) . . . . ?
C6 N1 C7 C8 1.7(4) . . . . ?
C6 C1 O1 Zn1 10.1(3) . . . . ?
C6 C5 C9 C8 0.1(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C6 C5 C4 1.7(4) . . . . ?
C1 C6 C5 C9 -178.0(2) . . . . ?
C4 C5 C9 C8 -179.6(3) . . . . ?
C5 C6 C1 C2 0.1(4) . . . . ?
C5 C6 C1 O1 179.3(2) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C14 N2 C10 C11 -0.4(4) . . . . ?
C14 C14 C13 C12 179.1(3) 2_756 . . . ?
C14 C13 C12 C11 0.0(4) . . . . ?
C14 C13 C12 C15 178.2(2) . . . . ?
C10 N2 C14 C14 -178.9(3) . . . 2_756 ?
C10 N2 C14 C13 1.3(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C15 -177.4(3) . . . . ?
C13 C12 C15 C16 159.1(3) . . . . ?
C13 C12 C15 C17 -81.3(3) . . . . ?
C13 C12 C15 C18 38.2(4) . . . . ?
C3 C2 C1 C6 -1.6(4) . . . . ?
C3 C2 C1 O1 179.2(3) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C5 C9 177.5(3) . . . . ?
C9 C8 C7 N1 1.2(4) . . . . ?
C7 N1 C6 C1 177.0(2) . . . . ?
C7 N1 C6 C5 -3.8(4) . . . . ?
C7 C8 C9 C5 -2.0(4) . . . . ?
C11 C12 C15 C16 -22.8(4) . . . . ?
C11 C12 C15 C17 96.7(3) . . . . ?
C11 C12 C15 C18 -143.7(3) . . . . ?
O1 Zn1 N1 C6 9.40(16) . . . . ?
O1 Zn1 N1 C6 -87.30(17) 2_756 . . . ?
O1 Zn1 N1 C7 87.8(2) 2_756 . . . ?
O1 Zn1 N1 C7 -175.5(2) . . . . ?
O1 Zn1 N2 C14 -52.7(3) . . . . ?
O1 Zn1 N2 C14 166.69(18) 2_756 . . . ?
O1 Zn1 N2 C10 125.2(3) . . . . ?
O1 Zn1 N2 C10 -15.4(2) 2_756 . . . ?
O1 Zn1 O1 C1 83.91(17) 2_756 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_1103_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2233915'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H15 Br4 Cl N4 O2 Zn, C H2 Cl2'
_chemical_formula_sum            'C31 H17 Br4 Cl3 N4 O2 Zn'
_chemical_formula_weight         968.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9747(3)
_cell_length_b                   17.8849(5)
_cell_length_c                   15.6864(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5075(8)
_cell_angle_gamma                90.00
_cell_volume                     3337.95(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    5.801
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.2572.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59448
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5323
_reflns_number_total             6811
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0707P)²+2.8831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Br1) = Uanis(Br1')
3. Others
 Sof(Br1')=1-FVAR(1)
 Sof(Br1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C9(H9), C12(H12), C30(H30), C18(H18), C27(H27), C8(H8), C29(H29),
 C16(H16), C17(H17), C20(H20), C21(H21), C7(H7), C3(H3), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.99686(4) 0.28983(3) 0.40424(3) 0.03939(13) Uani 1 1 d . . .
Br3 Br 0.89078(4) 0.08586(3) 0.58455(3) 0.06165(16) Uani 1 1 d . . .
Br4 Br 0.45531(4) 0.14636(3) 0.31718(4) 0.06589(17) Uani 1 1 d . . .
Br2 Br 1.21146(5) 0.18149(3) 0.06979(4) 0.06995(18) Uani 1 1 d . . .
Br1 Br 1.0431(2) 0.44992(8) 0.14768(13) 0.0819(6) Uani 0.721(4) 1 d P A 2
Br1' Br 0.9843(5) 0.4365(2) 0.1199(3) 0.0819(6) Uani 0.279(4) 1 d PU A 1
Cl1 Cl 1.33430(11) 0.48585(7) 0.80960(8) 0.0599(3) Uani 1 1 d . . .
Cl2 Cl 0.52791(14) 0.44131(12) 0.33710(13) 0.0947(5) Uani 1 1 d . . .
O2 O 0.9551(2) 0.20588(16) 0.47432(19) 0.0427(6) Uani 1 1 d . . .
O1 O 1.0200(3) 0.35460(16) 0.3040(2) 0.0460(7) Uani 1 1 d . . .
N2 N 0.8234(3) 0.2730(2) 0.3143(2) 0.0410(7) Uani 1 1 d . . .
N4 N 1.1543(3) 0.3225(2) 0.5165(2) 0.0428(8) Uani 1 1 d . . .
N3 N 0.9492(3) 0.3786(2) 0.4796(2) 0.0411(7) Uani 1 1 d . . .
N1 N 1.0818(3) 0.21130(19) 0.3491(2) 0.0416(7) Uani 1 1 d . . .
C11 C 0.7985(3) 0.1379(2) 0.4758(3) 0.0408(9) Uani 1 1 d . . .
C23 C 1.0350(3) 0.4025(2) 0.5582(3) 0.0411(9) Uani 1 1 d . . .
C24 C 1.1444(3) 0.3734(2) 0.5768(3) 0.0414(9) Uani 1 1 d . . .
C13 C 0.6128(3) 0.1607(3) 0.3604(3) 0.0462(10) Uani 1 1 d . . .
C10 C 0.8491(3) 0.1897(2) 0.4390(3) 0.0395(8) Uani 1 1 d . . .
C6 C 1.0970(3) 0.2416(2) 0.2745(3) 0.0401(9) Uani 1 1 d . . .
C15 C 0.7739(3) 0.2250(2) 0.3541(3) 0.0396(8) Uani 1 1 d . . .
C14 C 0.6561(3) 0.2116(2) 0.3136(3) 0.0415(9) Uani 1 1 d . . .
C19 C 0.8469(3) 0.4085(2) 0.4595(3) 0.0440(9) Uani 1 1 d . . .
H19 H 0.7863 0.3922 0.4048 0.053 Uiso 1 1 calc R . .
C9 C 1.1770(3) 0.1249(3) 0.2522(3) 0.0488(10) Uani 1 1 d . . .
H9 H 1.2089 0.0944 0.2195 0.059 Uiso 1 1 calc R . .
C1 C 1.0598(4) 0.3178(2) 0.2529(3) 0.0464(10) Uani 1 1 d . A .
C12 C 0.6822(3) 0.1236(2) 0.4376(3) 0.0445(9) Uani 1 1 d . . .
H12 H 0.6519 0.0876 0.4659 0.053 Uiso 1 1 calc R . .
C4 C 1.1507(4) 0.2340(3) 0.1445(3) 0.0525(11) Uani 1 1 d . . .
C2 C 1.0715(5) 0.3467(3) 0.1747(4) 0.0657(15) Uani 1 1 d . . .
C5 C 1.1444(3) 0.1987(2) 0.2227(3) 0.0433(9) Uani 1 1 d . . .
C26 C 1.2178(4) 0.4533(3) 0.7138(3) 0.0473(10) Uani 1 1 d . . .
C22 C 1.0197(4) 0.4561(2) 0.6181(3) 0.0450(9) Uani 1 1 d . . .
C25 C 1.2384(4) 0.3987(2) 0.6540(3) 0.0452(9) Uani 1 1 d . . .
C30 C 1.2554(4) 0.2972(3) 0.5298(3) 0.0536(11) Uani 1 1 d . . .
H30 H 1.2618 0.2609 0.4880 0.064 Uiso 1 1 calc R . .
C18 C 0.5942(4) 0.2489(3) 0.2290(3) 0.0510(11) Uani 1 1 d . . .
H18 H 0.5153 0.2415 0.1994 0.061 Uiso 1 1 calc R . .
C27 C 1.1160(4) 0.4808(3) 0.6985(3) 0.0484(10) Uani 1 1 d . . .
H27 H 1.1072 0.5164 0.7401 0.058 Uiso 1 1 calc R . .
C8 C 1.1630(4) 0.0971(3) 0.3273(4) 0.0524(11) Uani 1 1 d . . .
H8 H 1.1862 0.0476 0.3479 0.063 Uiso 1 1 calc R . .
C29 C 1.3526(4) 0.3214(3) 0.6025(3) 0.0569(12) Uani 1 1 d . . .
H29 H 1.4242 0.3037 0.6084 0.068 Uiso 1 1 calc R . .
C16 C 0.7625(4) 0.3063(3) 0.2353(3) 0.0467(10) Uani 1 1 d . . .
H16 H 0.7986 0.3390 0.2081 0.056 Uiso 1 1 calc R . .
C17 C 0.6454(4) 0.2951(3) 0.1897(3) 0.0519(11) Uani 1 1 d . . .
H17 H 0.6034 0.3195 0.1325 0.062 Uiso 1 1 calc R . .
C20 C 0.8253(4) 0.4623(3) 0.5151(3) 0.0482(10) Uani 1 1 d . . .
H20 H 0.7519 0.4823 0.4980 0.058 Uiso 1 1 calc R . .
C21 C 0.9128(4) 0.4857(3) 0.5956(3) 0.0486(10) Uani 1 1 d . . .
H21 H 0.9001 0.5216 0.6349 0.058 Uiso 1 1 calc R . .
C7 C 1.1138(3) 0.1422(3) 0.3745(3) 0.0473(10) Uani 1 1 d . . .
H7 H 1.1034 0.1219 0.4265 0.057 Uiso 1 1 calc R . .
C3 C 1.1157(6) 0.3053(3) 0.1212(4) 0.0685(15) Uani 1 1 d . A .
H3 H 1.1212 0.3275 0.0681 0.082 Uiso 1 1 calc R . .
C28 C 1.3438(4) 0.3712(3) 0.6654(3) 0.0531(11) Uani 1 1 d . . .
H28 H 1.4092 0.3870 0.7167 0.064 Uiso 1 1 calc R . .
Cl3 Cl 0.3322(3) 0.4047(3) 0.3707(3) 0.2035(18) Uani 1 1 d . . .
C31 C 0.4386(7) 0.3726(5) 0.3448(7) 0.114(3) Uani 1 1 d . . .
H31A H 0.4065 0.3456 0.2848 0.137 Uiso 1 1 calc R . .
H31B H 0.4829 0.3362 0.3931 0.137 Uiso 1 1 calc R . .


_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 2.057(3) . ?
Zn1 O1 2.069(3) . ?
Zn1 N2 2.148(3) . ?
Zn1 N4 2.178(3) . ?
Zn1 N3 2.210(4) . ?
Zn1 N1 2.166(4) . ?
Br3 C11 1.892(4) . ?
Br4 C13 1.897(4) . ?
Br2 C4 1.900(4) . ?
Br1 C2 1.898(5) . ?
Br1' C2 1.955(6) . ?
Cl1 C26 1.752(4) . ?
Cl2 C31 1.727(8) . ?
O2 C10 1.293(5) . ?
O1 C1 1.292(5) . ?
N2 C15 1.363(5) . ?
N2 C16 1.316(5) . ?
N4 C24 1.355(5) . ?
N4 C30 1.322(6) . ?
N3 C23 1.359(5) . ?
N3 C19 1.346(5) . ?
N1 C6 1.374(5) . ?
N1 C7 1.315(5) . ?
C11 C10 1.387(6) . ?
C11 C12 1.408(6) . ?
C23 C24 1.428(6) . ?
C23 C22 1.413(6) . ?
C24 C25 1.408(6) . ?
C13 C14 1.419(6) . ?
C13 C12 1.360(6) . ?
C10 C15 1.446(6) . ?
C6 C1 1.441(6) . ?
C6 C5 1.424(6) . ?
C15 C14 1.422(5) . ?
C14 C18 1.414(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(6) . ?
C9 H9 0.9500 . ?
C9 C5 1.408(6) . ?
C9 C8 1.355(7) . ?
C1 C2 1.395(6) . ?
C12 H12 0.9500 . ?
C4 C5 1.410(6) . ?
C4 C3 1.355(7) . ?
C2 C3 1.402(7) . ?
C26 C25 1.450(6) . ?
C26 C27 1.338(7) . ?
C22 C27 1.445(6) . ?
C22 C21 1.392(6) . ?
C25 C28 1.396(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.354(7) . ?
C27 H27 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.408(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.367(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.411(6) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
Cl3 C31 1.688(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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 164.52(12) . . ?
O2 Zn1 N2 79.56(12) . . ?
O2 Zn1 N4 97.22(12) . . ?
O2 Zn1 N3 92.82(12) . . ?
O2 Zn1 N1 91.39(12) . . ?
O1 Zn1 N2 90.60(13) . . ?
O1 Zn1 N4 95.21(13) . . ?
O1 Zn1 N3 99.23(12) . . ?
O1 Zn1 N1 78.98(12) . . ?
N2 Zn1 N4 165.41(13) . . ?
N2 Zn1 N3 90.51(13) . . ?
N2 Zn1 N1 102.31(13) . . ?
N4 Zn1 N3 75.37(13) . . ?
N1 Zn1 N4 91.95(13) . . ?
N1 Zn1 N3 167.04(13) . . ?
C10 O2 Zn1 113.3(2) . . ?
C1 O1 Zn1 113.6(3) . . ?
C15 N2 Zn1 110.4(2) . . ?
C16 N2 Zn1 129.3(3) . . ?
C16 N2 C15 120.0(4) . . ?
C24 N4 Zn1 115.1(3) . . ?
C30 N4 Zn1 126.0(3) . . ?
C30 N4 C24 118.9(4) . . ?
C23 N3 Zn1 114.1(3) . . ?
C19 N3 Zn1 128.3(3) . . ?
C19 N3 C23 117.5(4) . . ?
C6 N1 Zn1 110.7(3) . . ?
C7 N1 Zn1 129.7(3) . . ?
C7 N1 C6 119.6(4) . . ?
C10 C11 Br3 118.0(3) . . ?
C10 C11 C12 123.3(4) . . ?
C12 C11 Br3 118.6(3) . . ?
N3 C23 C24 117.3(4) . . ?
N3 C23 C22 122.4(4) . . ?
C22 C23 C24 120.3(4) . . ?
N4 C24 C23 117.7(4) . . ?
N4 C24 C25 121.8(4) . . ?
C25 C24 C23 120.5(4) . . ?
C14 C13 Br4 119.7(3) . . ?
C12 C13 Br4 119.2(3) . . ?
C12 C13 C14 121.1(4) . . ?
O2 C10 C11 124.7(4) . . ?
O2 C10 C15 120.6(4) . . ?
C11 C10 C15 114.7(4) . . ?
N1 C6 C1 115.1(4) . . ?
N1 C6 C5 121.1(4) . . ?
C5 C6 C1 123.7(4) . . ?
N2 C15 C10 115.4(3) . . ?
N2 C15 C14 121.3(4) . . ?
C14 C15 C10 123.3(4) . . ?
C13 C14 C15 117.0(4) . . ?
C18 C14 C13 126.4(4) . . ?
C18 C14 C15 116.6(4) . . ?
N3 C19 H19 118.3 . . ?
N3 C19 C20 123.5(4) . . ?
C20 C19 H19 118.3 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C5 120.2(4) . . ?
O1 C1 C6 121.0(4) . . ?
O1 C1 C2 124.6(4) . . ?
C2 C1 C6 114.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C5 C4 Br2 119.9(3) . . ?
C3 C4 Br2 118.4(4) . . ?
C3 C4 C5 121.7(4) . . ?
Br1 C2 Br1' 22.44(14) . . ?
C1 C2 Br1 118.5(4) . . ?
C1 C2 Br1' 116.3(4) . . ?
C1 C2 C3 123.1(4) . . ?
C3 C2 Br1 118.0(3) . . ?
C3 C2 Br1' 118.3(4) . . ?
C9 C5 C6 117.3(4) . . ?
C9 C5 C4 126.3(4) . . ?
C4 C5 C6 116.4(4) . . ?
C25 C26 Cl1 117.4(3) . . ?
C27 C26 Cl1 118.9(4) . . ?
C27 C26 C25 123.7(4) . . ?
C23 C22 C27 119.1(4) . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 C27 122.2(4) . . ?
C24 C25 C26 117.0(4) . . ?
C28 C25 C24 117.7(4) . . ?
C28 C25 C26 125.3(4) . . ?
N4 C30 H30 118.6 . . ?
N4 C30 C29 122.8(5) . . ?
C29 C30 H30 118.6 . . ?
C14 C18 H18 119.4 . . ?
C17 C18 C14 121.1(4) . . ?
C17 C18 H18 119.4 . . ?
C26 C27 C22 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
N2 C16 H16 118.8 . . ?
N2 C16 C17 122.3(4) . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
N1 C7 C8 122.2(4) . . ?
N1 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C25 C28 H28 120.1 . . ?
C29 C28 C25 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
Cl2 C31 H31A 108.7 . . ?
Cl2 C31 H31B 108.7 . . ?
Cl3 C31 Cl2 114.3(6) . . ?
Cl3 C31 H31A 108.7 . . ?
Cl3 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C10 C11 -176.7(3) . . . . ?
Zn1 O2 C10 C15 4.9(5) . . . . ?
Zn1 O1 C1 C6 -7.6(5) . . . . ?
Zn1 O1 C1 C2 172.8(4) . . . . ?
Zn1 N2 C15 C10 -7.5(4) . . . . ?
Zn1 N2 C15 C14 172.4(3) . . . . ?
Zn1 N2 C16 C17 -172.3(3) . . . . ?
Zn1 N4 C24 C23 -3.0(4) . . . . ?
Zn1 N4 C24 C25 178.6(3) . . . . ?
Zn1 N4 C30 C29 179.1(4) . . . . ?
Zn1 N3 C23 C24 5.9(4) . . . . ?
Zn1 N3 C23 C22 -176.7(3) . . . . ?
Zn1 N3 C19 C20 176.7(3) . . . . ?
Zn1 N1 C6 C1 3.0(4) . . . . ?
Zn1 N1 C6 C5 -175.9(3) . . . . ?
Zn1 N1 C7 C8 176.4(3) . . . . ?
Br3 C11 C10 O2 -0.9(6) . . . . ?
Br3 C11 C10 C15 177.7(3) . . . . ?
Br3 C11 C12 C13 178.9(3) . . . . ?
Br4 C13 C14 C15 174.5(3) . . . . ?
Br4 C13 C14 C18 -7.4(6) . . . . ?
Br4 C13 C12 C11 -174.5(3) . . . . ?
Br2 C4 C5 C6 -179.5(3) . . . . ?
Br2 C4 C5 C9 -1.7(7) . . . . ?
Br2 C4 C3 C2 -179.3(5) . . . . ?
Br1 C2 C3 C4 171.7(5) . . . . ?
Br1' C2 C3 C4 -162.8(5) . . . . ?
Cl1 C26 C25 C24 -179.5(3) . . . . ?
Cl1 C26 C25 C28 -1.5(6) . . . . ?
Cl1 C26 C27 C22 178.2(3) . . . . ?
O2 Zn1 O1 C1 -45.5(6) . . . . ?
O2 Zn1 N2 C15 7.6(3) . . . . ?
O2 Zn1 N2 C16 -178.6(4) . . . . ?
O2 Zn1 N4 C24 -86.5(3) . . . . ?
O2 Zn1 N4 C30 93.4(4) . . . . ?
O2 Zn1 N3 C23 91.2(3) . . . . ?
O2 Zn1 N3 C19 -85.5(3) . . . . ?
O2 Zn1 N1 C6 162.6(3) . . . . ?
O2 Zn1 N1 C7 -14.4(4) . . . . ?
O2 C10 C15 N2 2.1(6) . . . . ?
O2 C10 C15 C14 -177.7(4) . . . . ?
O1 Zn1 O2 C10 -58.0(5) . . . . ?
O1 Zn1 N2 C15 175.6(3) . . . . ?
O1 Zn1 N2 C16 -10.6(4) . . . . ?
O1 Zn1 N4 C24 102.7(3) . . . . ?
O1 Zn1 N4 C30 -77.3(4) . . . . ?
O1 Zn1 N3 C23 -98.5(3) . . . . ?
O1 Zn1 N3 C19 84.8(3) . . . . ?
O1 Zn1 N1 C6 -5.2(3) . . . . ?
O1 Zn1 N1 C7 177.8(4) . . . . ?
O1 C1 C2 Br1 7.2(8) . . . . ?
O1 C1 C2 Br1' -18.0(8) . . . . ?
O1 C1 C2 C3 179.6(6) . . . . ?
N2 Zn1 O2 C10 -6.7(3) . . . . ?
N2 Zn1 O1 C1 -95.6(3) . . . . ?
N2 Zn1 N4 C24 -10.4(7) . . . . ?
N2 Zn1 N4 C30 169.6(5) . . . . ?
N2 Zn1 N3 C23 170.8(3) . . . . ?
N2 Zn1 N3 C19 -5.9(3) . . . . ?
N2 Zn1 N1 C6 83.0(3) . . . . ?
N2 Zn1 N1 C7 -94.0(4) . . . . ?
N2 C15 C14 C13 -180.0(4) . . . . ?
N2 C15 C14 C18 1.7(6) . . . . ?
N2 C16 C17 C18 0.5(7) . . . . ?
N4 Zn1 O2 C10 158.9(3) . . . . ?
N4 Zn1 O1 C1 97.8(3) . . . . ?
N4 Zn1 N2 C15 -70.8(6) . . . . ?
N4 Zn1 N2 C16 103.0(6) . . . . ?
N4 Zn1 N3 C23 -5.5(3) . . . . ?
N4 Zn1 N3 C19 177.8(4) . . . . ?
N4 Zn1 N1 C6 -100.1(3) . . . . ?
N4 Zn1 N1 C7 82.8(4) . . . . ?
N4 C24 C25 C26 180.0(4) . . . . ?
N4 C24 C25 C28 1.8(6) . . . . ?
N4 C30 C29 C28 2.8(8) . . . . ?
N3 Zn1 O2 C10 83.3(3) . . . . ?
N3 Zn1 O1 C1 173.8(3) . . . . ?
N3 Zn1 N2 C15 -85.2(3) . . . . ?
N3 Zn1 N2 C16 88.6(4) . . . . ?
N3 Zn1 N4 C24 4.5(3) . . . . ?
N3 Zn1 N4 C30 -175.5(4) . . . . ?
N3 Zn1 N1 C6 -88.4(6) . . . . ?
N3 Zn1 N1 C7 94.5(6) . . . . ?
N3 C23 C24 N4 -2.0(5) . . . . ?
N3 C23 C24 C25 176.4(4) . . . . ?
N3 C23 C22 C27 -177.6(4) . . . . ?
N3 C23 C22 C21 -0.3(6) . . . . ?
N3 C19 C20 C21 -0.8(6) . . . . ?
N1 Zn1 O2 C10 -108.9(3) . . . . ?
N1 Zn1 O1 C1 6.8(3) . . . . ?
N1 Zn1 N2 C15 96.8(3) . . . . ?
N1 Zn1 N2 C16 -89.5(4) . . . . ?
N1 Zn1 N4 C24 -178.2(3) . . . . ?
N1 Zn1 N4 C30 1.8(4) . . . . ?
N1 Zn1 N3 C23 -17.6(7) . . . . ?
N1 Zn1 N3 C19 165.7(5) . . . . ?
N1 C6 C1 O1 3.0(6) . . . . ?
N1 C6 C1 C2 -177.5(4) . . . . ?
N1 C6 C5 C9 -1.2(6) . . . . ?
N1 C6 C5 C4 176.7(4) . . . . ?
C11 C10 C15 N2 -176.5(4) . . . . ?
C11 C10 C15 C14 3.6(6) . . . . ?
C23 N3 C19 C20 0.1(6) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C25 C28 -176.5(4) . . . . ?
C23 C22 C27 C26 0.9(6) . . . . ?
C23 C22 C21 C20 -0.4(6) . . . . ?
C24 N4 C30 C29 -1.0(7) . . . . ?
C24 C23 C22 C27 -0.2(6) . . . . ?
C24 C23 C22 C21 177.1(4) . . . . ?
C24 C25 C28 C29 0.0(6) . . . . ?
C13 C14 C18 C17 -178.4(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C10 C15 C14 C13 -0.2(6) . . . . ?
C10 C15 C14 C18 -178.5(4) . . . . ?
C6 N1 C7 C8 -0.4(6) . . . . ?
C6 C1 C2 Br1 -172.3(4) . . . . ?
C6 C1 C2 Br1' 162.5(4) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C15 N2 C16 C17 0.9(6) . . . . ?
C15 C14 C18 C17 -0.3(6) . . . . ?
C14 C13 C12 C11 3.5(6) . . . . ?
C14 C18 C17 C16 -0.8(7) . . . . ?
C19 N3 C23 C24 -177.0(3) . . . . ?
C19 N3 C23 C22 0.5(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C9 C8 C7 N1 -0.9(7) . . . . ?
C1 C6 C5 C9 179.9(4) . . . . ?
C1 C6 C5 C4 -2.1(6) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C12 C11 C10 O2 177.7(4) . . . . ?
C12 C11 C10 C15 -3.8(6) . . . . ?
C12 C13 C14 C15 -3.5(6) . . . . ?
C12 C13 C14 C18 174.6(4) . . . . ?
C5 C6 C1 O1 -178.2(4) . . . . ?
C5 C6 C1 C2 1.4(7) . . . . ?
C5 C9 C8 C7 1.1(7) . . . . ?
C5 C4 C3 C2 -0.1(9) . . . . ?
C26 C25 C28 C29 -178.0(4) . . . . ?
C22 C23 C24 N4 -179.5(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C25 C26 C27 C22 -0.3(7) . . . . ?
C30 N4 C24 C23 177.0(4) . . . . ?
C30 N4 C24 C25 -1.4(6) . . . . ?
C30 C29 C28 C25 -2.2(7) . . . . ?
C27 C26 C25 C24 -1.0(6) . . . . ?
C27 C26 C25 C28 177.0(4) . . . . ?
C27 C22 C21 C20 176.8(4) . . . . ?
C8 C9 C5 C6 -0.1(6) . . . . ?
C8 C9 C5 C4 -177.8(4) . . . . ?
C16 N2 C15 C10 178.1(4) . . . . ?
C16 N2 C15 C14 -2.1(6) . . . . ?
C21 C22 C27 C26 -176.3(4) . . . . ?
C7 N1 C6 C1 -179.6(4) . . . . ?
C7 N1 C6 C5 1.5(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C3 C4 C5 C9 179.1(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DQ18
_database_code_depnum_ccdc_archive 'CCDC 2233914'
loop_
_audit_author_name
_audit_author_address
qqp
;yulin normal university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H20 Br4 N4 O2 Zn'
_chemical_formula_sum            'C30 H20 Br4 N4 O2 Zn'
_chemical_formula_weight         853.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   14.0723(5)
_cell_length_b                   17.9629(6)
_cell_length_c                   23.2832(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5885.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.943
_cell_measurement_theta_min      3.303
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7413.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63594
_diffrn_reflns_theta_full        57.15
_diffrn_reflns_theta_max         57.15
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4678
_reflns_number_total             6043
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+6.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C12(H12), C3(H3), C28(H28), C22(H22), C19(H19), C16(H16),
 C9(H9), C26(H26), C7(H7), C17(H17), C8(H8), C25(H25)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39565(3) 0.24742(2) 0.935141(16) 0.03400(11) Uani 1 1 d . . .
Br4 Br 0.62213(3) 0.17767(2) 0.589839(17) 0.03815(12) Uani 1 1 d . . .
Br3 Br 0.29311(3) 0.35661(2) 0.593529(16) 0.03706(11) Uani 1 1 d . . .
Br2 Br 0.07150(3) 0.41721(3) 0.989299(18) 0.04161(12) Uani 1 1 d . . .
Zn1 Zn 0.44282(3) 0.45200(2) 0.780990(19) 0.02185(12) Uani 1 1 d . . .
O1 O 0.41624(16) 0.36629(12) 0.83845(9) 0.0234(5) Uani 1 1 d . . .
O2 O 0.38671(16) 0.41732(12) 0.70442(9) 0.0245(5) Uani 1 1 d . . .
N3 N 0.46994(19) 0.56244(14) 0.74633(11) 0.0229(6) Uani 1 1 d . . .
N4 N 0.53364(19) 0.50676(14) 0.84448(11) 0.0214(6) Uani 1 1 d . . .
N1 N 0.30875(19) 0.48728(14) 0.81986(11) 0.0226(6) Uani 1 1 d . . .
N2 N 0.56195(19) 0.38918(14) 0.74551(11) 0.0212(6) Uani 1 1 d . . .
C13 C 0.5527(2) 0.25739(18) 0.62400(14) 0.0257(7) Uani 1 1 d . . .
C11 C 0.4109(2) 0.33151(19) 0.62768(14) 0.0262(7) Uani 1 1 d . . .
C2 C 0.3187(2) 0.33096(18) 0.91786(13) 0.0240(7) Uani 1 1 d . . .
C23 C 0.5288(2) 0.60692(17) 0.77660(14) 0.0219(7) Uani 1 1 d . . .
C18 C 0.6808(2) 0.28182(19) 0.69726(14) 0.0275(8) Uani 1 1 d . . .
H18 H 0.7214 0.2448 0.6816 0.033 Uiso 1 1 calc R . .
C1 C 0.3436(2) 0.37697(17) 0.87185(13) 0.0206(7) Uani 1 1 d . . .
C6 C 0.2825(2) 0.44070(17) 0.86349(13) 0.0212(7) Uani 1 1 d . . .
C21 C 0.5017(2) 0.70688(18) 0.71020(14) 0.0253(7) Uani 1 1 d . . .
H21 H 0.5141 0.7562 0.6975 0.030 Uiso 1 1 calc R . .
C15 C 0.5329(2) 0.35035(17) 0.69809(13) 0.0204(7) Uani 1 1 d . . .
C24 C 0.5674(2) 0.57443(17) 0.83025(14) 0.0221(7) Uani 1 1 d . . .
C4 C 0.1798(2) 0.40233(19) 0.94215(14) 0.0271(8) Uani 1 1 d . . .
C10 C 0.4386(2) 0.36926(17) 0.67754(13) 0.0208(7) Uani 1 1 d . . .
C12 C 0.4668(3) 0.27633(19) 0.60155(14) 0.0285(8) Uani 1 1 d . . .
H12 H 0.4445 0.2520 0.5679 0.034 Uiso 1 1 calc R . .
C3 C 0.2376(2) 0.34277(19) 0.95189(14) 0.0255(7) Uani 1 1 d . . .
H3 H 0.2230 0.3089 0.9820 0.031 Uiso 1 1 calc R . .
C14 C 0.5906(2) 0.29499(17) 0.67230(13) 0.0223(7) Uani 1 1 d . . .
C28 C 0.5588(2) 0.47666(18) 0.89502(14) 0.0250(7) Uani 1 1 d . . .
H28 H 0.5343 0.4290 0.9045 0.030 Uiso 1 1 calc R . .
C5 C 0.2007(2) 0.45370(18) 0.89753(13) 0.0242(7) Uani 1 1 d . . .
C20 C 0.4373(2) 0.66233(18) 0.68044(14) 0.0254(7) Uani 1 1 d . . .
C22 C 0.5476(2) 0.67919(17) 0.75841(14) 0.0248(7) Uani 1 1 d . . .
H22 H 0.5914 0.7094 0.7789 0.030 Uiso 1 1 calc R . .
C19 C 0.4262(2) 0.58946(18) 0.69951(14) 0.0251(7) Uani 1 1 d . . .
H19 H 0.3857 0.5572 0.6784 0.030 Uiso 1 1 calc R . .
C16 C 0.6475(2) 0.37579(19) 0.76673(14) 0.0263(7) Uani 1 1 d . . .
H16 H 0.6678 0.4038 0.7991 0.032 Uiso 1 1 calc R . .
C9 C 0.1470(3) 0.5185(2) 0.88498(15) 0.0308(8) Uani 1 1 d . . .
H9 H 0.0918 0.5299 0.9067 0.037 Uiso 1 1 calc R . .
C26 C 0.6558(3) 0.5795(2) 0.91759(15) 0.0331(8) Uani 1 1 d . . .
H26 H 0.6989 0.6048 0.9423 0.040 Uiso 1 1 calc R . .
C7 C 0.2563(3) 0.54696(19) 0.80989(14) 0.0278(8) Uani 1 1 d . . .
H7 H 0.2748 0.5796 0.7798 0.033 Uiso 1 1 calc R . .
C27 C 0.6184(3) 0.51112(19) 0.93401(14) 0.0275(8) Uani 1 1 d . . .
C17 C 0.7095(3) 0.32249(19) 0.74399(15) 0.0281(8) Uani 1 1 d . . .
H17 H 0.7703 0.3146 0.7606 0.034 Uiso 1 1 calc R . .
C30 C 0.6410(3) 0.4761(2) 0.99126(15) 0.0383(9) Uani 1 1 d . . .
H30A H 0.6078 0.4283 0.9945 0.058 Uiso 1 1 calc R . .
H30B H 0.6201 0.5093 1.0222 0.058 Uiso 1 1 calc R . .
H30C H 0.7096 0.4679 0.9943 0.058 Uiso 1 1 calc R . .
C8 C 0.1752(3) 0.5641(2) 0.84155(16) 0.0332(8) Uani 1 1 d . . .
H8 H 0.1396 0.6076 0.8328 0.040 Uiso 1 1 calc R . .
C29 C 0.3801(3) 0.6919(2) 0.63120(16) 0.0360(9) Uani 1 1 d . . .
H29A H 0.3234 0.7172 0.6460 0.054 Uiso 1 1 calc R . .
H29B H 0.3609 0.6506 0.6063 0.054 Uiso 1 1 calc R . .
H29C H 0.4187 0.7273 0.6092 0.054 Uiso 1 1 calc R . .
C25 C 0.6308(3) 0.61113(19) 0.86558(15) 0.0301(8) Uani 1 1 d . . .
H25 H 0.6571 0.6576 0.8543 0.036 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.894(3) . ?
Br4 C13 1.907(3) . ?
Br3 C11 1.893(4) . ?
Br2 C4 1.898(3) . ?
Zn1 O1 2.074(2) . ?
Zn1 O2 2.047(2) . ?
Zn1 N3 2.175(3) . ?
Zn1 N4 2.188(3) . ?
Zn1 N1 2.186(3) . ?
Zn1 N2 2.183(3) . ?
O1 C1 1.299(4) . ?
O2 C10 1.292(4) . ?
N3 C23 1.350(4) . ?
N3 C19 1.343(4) . ?
N4 C24 1.346(4) . ?
N4 C28 1.342(4) . ?
N1 C6 1.367(4) . ?
N1 C7 1.322(4) . ?
N2 C15 1.368(4) . ?
N2 C16 1.323(4) . ?
C13 C12 1.360(5) . ?
C13 C14 1.416(5) . ?
C11 C10 1.400(5) . ?
C11 C12 1.404(5) . ?
C2 C1 1.398(4) . ?
C2 C3 1.405(5) . ?
C23 C24 1.481(5) . ?
C23 C22 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C14 1.415(5) . ?
C18 C17 1.371(5) . ?
C1 C6 1.445(4) . ?
C6 C5 1.417(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(5) . ?
C21 C22 1.387(5) . ?
C15 C10 1.451(5) . ?
C15 C14 1.418(4) . ?
C24 C25 1.382(5) . ?
C4 C3 1.363(5) . ?
C4 C5 1.420(5) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(5) . ?
C5 C9 1.418(5) . ?
C20 C19 1.391(5) . ?
C20 C29 1.498(5) . ?
C22 H22 0.9500 . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.400(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.361(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C26 C25 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(5) . ?
C27 C30 1.507(5) . ?
C17 H17 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 H8 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25 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
O1 Zn1 N3 161.45(9) . . ?
O1 Zn1 N4 90.19(9) . . ?
O1 Zn1 N1 78.03(9) . . ?
O1 Zn1 N2 89.94(9) . . ?
O2 Zn1 O1 105.45(9) . . ?
O2 Zn1 N3 91.27(10) . . ?
O2 Zn1 N4 161.93(10) . . ?
O2 Zn1 N1 96.65(9) . . ?
O2 Zn1 N2 79.01(9) . . ?
N3 Zn1 N4 74.82(10) . . ?
N3 Zn1 N1 92.33(10) . . ?
N3 Zn1 N2 101.32(10) . . ?
N1 Zn1 N4 95.40(10) . . ?
N2 Zn1 N4 92.26(10) . . ?
N2 Zn1 N1 165.72(10) . . ?
C1 O1 Zn1 114.75(19) . . ?
C10 O2 Zn1 114.0(2) . . ?
C23 N3 Zn1 117.0(2) . . ?
C19 N3 Zn1 123.4(2) . . ?
C19 N3 C23 119.4(3) . . ?
C24 N4 Zn1 116.5(2) . . ?
C28 N4 Zn1 124.4(2) . . ?
C28 N4 C24 119.1(3) . . ?
C6 N1 Zn1 111.3(2) . . ?
C7 N1 Zn1 130.1(2) . . ?
C7 N1 C6 118.5(3) . . ?
C15 N2 Zn1 109.8(2) . . ?
C16 N2 Zn1 130.6(2) . . ?
C16 N2 C15 118.7(3) . . ?
C12 C13 Br4 118.9(3) . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 Br4 119.8(3) . . ?
C10 C11 Br3 118.5(3) . . ?
C10 C11 C12 123.1(3) . . ?
C12 C11 Br3 118.5(3) . . ?
C1 C2 Br1 119.2(2) . . ?
C1 C2 C3 123.1(3) . . ?
C3 C2 Br1 117.6(2) . . ?
N3 C23 C24 115.6(3) . . ?
N3 C23 C22 120.6(3) . . ?
C22 C23 C24 123.7(3) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C14 120.1(3) . . ?
O1 C1 C2 124.7(3) . . ?
O1 C1 C6 120.3(3) . . ?
C2 C1 C6 115.0(3) . . ?
N1 C6 C1 115.1(3) . . ?
N1 C6 C5 122.3(3) . . ?
C5 C6 C1 122.6(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
N2 C15 C10 114.8(3) . . ?
N2 C15 C14 121.9(3) . . ?
C14 C15 C10 123.3(3) . . ?
N4 C24 C23 115.7(3) . . ?
N4 C24 C25 120.8(3) . . ?
C25 C24 C23 123.4(3) . . ?
C3 C4 Br2 119.6(3) . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 Br2 119.9(3) . . ?
O2 C10 C11 124.6(3) . . ?
O2 C10 C15 120.9(3) . . ?
C11 C10 C15 114.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C13 C14 C15 117.1(3) . . ?
C18 C14 C13 125.7(3) . . ?
C18 C14 C15 117.2(3) . . ?
N4 C28 H28 118.1 . . ?
N4 C28 C27 123.7(3) . . ?
C27 C28 H28 118.1 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C9 116.9(3) . . ?
C9 C5 C4 125.0(3) . . ?
C21 C20 C29 121.7(3) . . ?
C19 C20 C21 117.1(3) . . ?
C19 C20 C29 121.2(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.2 . . ?
N3 C19 C20 123.2(3) . . ?
N3 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
N2 C16 H16 118.3 . . ?
N2 C16 C17 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C5 C9 H9 120.3 . . ?
C8 C9 C5 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C28 C27 C26 116.4(3) . . ?
C28 C27 C30 121.4(3) . . ?
C26 C27 C30 122.2(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C1 O1 1.2(4) . . . . ?
Br1 C2 C1 C6 -177.8(2) . . . . ?
Br1 C2 C3 C4 179.2(3) . . . . ?
Br4 C13 C12 C11 176.0(3) . . . . ?
Br4 C13 C14 C18 3.7(4) . . . . ?
Br4 C13 C14 C15 -175.9(2) . . . . ?
Br3 C11 C10 O2 4.5(4) . . . . ?
Br3 C11 C10 C15 -175.5(2) . . . . ?
Br3 C11 C12 C13 178.8(3) . . . . ?
Br2 C4 C3 C2 -179.4(2) . . . . ?
Br2 C4 C5 C6 179.7(2) . . . . ?
Br2 C4 C5 C9 1.2(5) . . . . ?
Zn1 O1 C1 C2 -172.6(3) . . . . ?
Zn1 O1 C1 C6 6.3(4) . . . . ?
Zn1 O2 C10 C11 172.9(3) . . . . ?
Zn1 O2 C10 C15 -7.1(4) . . . . ?
Zn1 N3 C23 C24 -0.3(4) . . . . ?
Zn1 N3 C23 C22 -177.9(2) . . . . ?
Zn1 N3 C19 C20 174.1(2) . . . . ?
Zn1 N4 C24 C23 7.3(4) . . . . ?
Zn1 N4 C24 C25 -175.2(3) . . . . ?
Zn1 N4 C28 C27 178.1(3) . . . . ?
Zn1 N1 C6 C1 -4.0(3) . . . . ?
Zn1 N1 C6 C5 176.7(2) . . . . ?
Zn1 N1 C7 C8 -175.3(2) . . . . ?
Zn1 N2 C15 C10 9.9(3) . . . . ?
Zn1 N2 C15 C14 -168.9(2) . . . . ?
Zn1 N2 C16 C17 166.9(2) . . . . ?
O1 Zn1 O2 C10 -77.5(2) . . . . ?
O1 Zn1 N3 C23 40.1(4) . . . . ?
O1 Zn1 N3 C19 -135.0(3) . . . . ?
O1 Zn1 N4 C24 -174.6(2) . . . . ?
O1 Zn1 N4 C28 7.0(3) . . . . ?
O1 Zn1 N1 C6 5.4(2) . . . . ?
O1 Zn1 N1 C7 -179.5(3) . . . . ?
O1 Zn1 N2 C15 95.4(2) . . . . ?
O1 Zn1 N2 C16 -73.8(3) . . . . ?
O1 C1 C6 N1 -1.3(4) . . . . ?
O1 C1 C6 C5 178.0(3) . . . . ?
O2 Zn1 O1 C1 -100.0(2) . . . . ?
O2 Zn1 N3 C23 -165.3(2) . . . . ?
O2 Zn1 N3 C19 19.6(3) . . . . ?
O2 Zn1 N4 C24 35.1(4) . . . . ?
O2 Zn1 N4 C28 -143.3(3) . . . . ?
O2 Zn1 N1 C6 109.9(2) . . . . ?
O2 Zn1 N1 C7 -75.1(3) . . . . ?
O2 Zn1 N2 C15 -10.35(19) . . . . ?
O2 Zn1 N2 C16 -179.6(3) . . . . ?
N3 Zn1 O1 C1 53.6(4) . . . . ?
N3 Zn1 O2 C10 110.6(2) . . . . ?
N3 Zn1 N4 C24 -5.6(2) . . . . ?
N3 Zn1 N4 C28 175.9(3) . . . . ?
N3 Zn1 N1 C6 -158.6(2) . . . . ?
N3 Zn1 N1 C7 16.5(3) . . . . ?
N3 Zn1 N2 C15 -99.4(2) . . . . ?
N3 Zn1 N2 C16 91.3(3) . . . . ?
N3 C23 C24 N4 -4.7(4) . . . . ?
N3 C23 C24 C25 178.0(3) . . . . ?
N3 C23 C22 C21 3.1(5) . . . . ?
N4 Zn1 O1 C1 89.2(2) . . . . ?
N4 Zn1 O2 C10 71.6(4) . . . . ?
N4 Zn1 N3 C23 3.0(2) . . . . ?
N4 Zn1 N3 C19 -172.0(3) . . . . ?
N4 Zn1 N1 C6 -83.6(2) . . . . ?
N4 Zn1 N1 C7 91.5(3) . . . . ?
N4 Zn1 N2 C15 -174.4(2) . . . . ?
N4 Zn1 N2 C16 16.3(3) . . . . ?
N4 C24 C25 C26 -3.5(5) . . . . ?
N4 C28 C27 C26 -2.4(5) . . . . ?
N4 C28 C27 C30 177.4(3) . . . . ?
N1 Zn1 O1 C1 -6.3(2) . . . . ?
N1 Zn1 O2 C10 -156.9(2) . . . . ?
N1 Zn1 N3 C23 98.0(2) . . . . ?
N1 Zn1 N3 C19 -77.1(3) . . . . ?
N1 Zn1 N4 C24 -96.6(2) . . . . ?
N1 Zn1 N4 C28 85.0(3) . . . . ?
N1 Zn1 N2 C15 63.1(5) . . . . ?
N1 Zn1 N2 C16 -106.1(4) . . . . ?
N1 C6 C5 C4 -179.5(3) . . . . ?
N1 C6 C5 C9 -0.9(5) . . . . ?
N1 C7 C8 C9 0.1(5) . . . . ?
N2 Zn1 O1 C1 -178.5(2) . . . . ?
N2 Zn1 O2 C10 9.3(2) . . . . ?
N2 Zn1 N3 C23 -86.3(2) . . . . ?
N2 Zn1 N3 C19 98.7(3) . . . . ?
N2 Zn1 N4 C24 95.5(2) . . . . ?
N2 Zn1 N4 C28 -82.9(3) . . . . ?
N2 Zn1 N1 C6 38.5(5) . . . . ?
N2 Zn1 N1 C7 -146.4(4) . . . . ?
N2 C15 C10 O2 -2.5(4) . . . . ?
N2 C15 C10 C11 177.5(3) . . . . ?
N2 C15 C14 C13 178.9(3) . . . . ?
N2 C15 C14 C18 -0.7(4) . . . . ?
N2 C16 C17 C18 0.1(5) . . . . ?
C2 C1 C6 N1 177.7(3) . . . . ?
C2 C1 C6 C5 -3.0(4) . . . . ?
C23 N3 C19 C20 -0.9(5) . . . . ?
C23 C24 C25 C26 173.7(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C1 C6 C5 C4 1.2(5) . . . . ?
C1 C6 C5 C9 179.8(3) . . . . ?
C6 N1 C7 C8 -0.6(5) . . . . ?
C6 C5 C9 C8 0.5(5) . . . . ?
C21 C20 C19 N3 3.9(5) . . . . ?
C15 N2 C16 C17 -1.5(5) . . . . ?
C24 N4 C28 C27 -0.2(5) . . . . ?
C24 C23 C22 C21 -174.4(3) . . . . ?
C4 C5 C9 C8 179.0(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C10 C15 C14 C13 0.3(4) . . . . ?
C10 C15 C14 C18 -179.3(3) . . . . ?
C12 C13 C14 C18 -177.0(3) . . . . ?
C12 C13 C14 C15 3.4(5) . . . . ?
C12 C11 C10 O2 -176.0(3) . . . . ?
C12 C11 C10 C15 3.9(5) . . . . ?
C3 C2 C1 O1 -177.7(3) . . . . ?
C3 C2 C1 C6 3.4(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C9 -178.0(3) . . . . ?
C14 C13 C12 C11 -3.3(5) . . . . ?
C14 C18 C17 C16 1.1(5) . . . . ?
C14 C15 C10 O2 176.2(3) . . . . ?
C14 C15 C10 C11 -3.7(4) . . . . ?
C28 N4 C24 C23 -174.2(3) . . . . ?
C28 N4 C24 C25 3.3(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C5 C9 C8 C7 -0.1(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C22 C23 C24 N4 172.9(3) . . . . ?
C22 C23 C24 C25 -4.5(5) . . . . ?
C22 C21 C20 C19 -3.3(5) . . . . ?
C22 C21 C20 C29 174.8(3) . . . . ?
C19 N3 C23 C24 175.0(3) . . . . ?
C19 N3 C23 C22 -2.7(5) . . . . ?
C16 N2 C15 C10 -179.4(3) . . . . ?
C16 N2 C15 C14 1.8(4) . . . . ?
C7 N1 C6 C1 -179.7(3) . . . . ?
C7 N1 C6 C5 1.0(4) . . . . ?
C27 C26 C25 C24 0.7(6) . . . . ?
C17 C18 C14 C13 179.6(3) . . . . ?
C17 C18 C14 C15 -0.8(5) . . . . ?
C29 C20 C19 N3 -174.3(3) . . . . ?
C25 C26 C27 C28 2.1(5) . . . . ?
C25 C26 C27 C30 -177.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
