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#$Date: 2022-05-13 10:40:15 +0300 (Fri, 13 May 2022) $
#$Revision: 275394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8105239
loop_
_publ_author_name
'Adeleke, Adesola A.'
'Zamisa, Sizwe J.'
'Omondi, Bernard'
_publ_section_title
;
 Crystal structure of
 dichlorido-bis((E)-2-((pyridin-4-ylmethylene)amino)phenol)zinc(II),
 C24H20Cl2N4O2Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              625
_journal_page_last               628
_journal_paper_doi               10.1515/ncrs-2019-0863
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         '2(C12 H10 Cl N2 O Zn0.5)'
_chemical_formula_sum            'C24 H20 Cl2 N4 O2 Zn'
_chemical_formula_weight         532.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                102.7600(10)
_cell_angle_beta                 90.385(2)
_cell_angle_gamma                94.112(3)
_cell_formula_units_Z            4
_cell_length_a                   9.2965(6)
_cell_length_b                   15.3678(11)
_cell_length_c                   16.6358(11)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.56
_cell_volume                     2311.4(3)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.514
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0308 before and 0.0158 after correction. The Ratio of minimum to maximum transmission is 0.9238. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.1286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9948
_reflns_number_total             11554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0863_suppl.cif
_cod_data_source_block           ZnCl4Py2OH
_cod_database_code               8105239
_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.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.677
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A),
 C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C7B(H7B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B),
 C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C19B(H19B), C21B(H21B),
 C22B(H22B), C23B(H23B), C24B(H24B)
2.b Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O2A(H2AA), O1B(H1B), O2B(H2BA)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1A Zn 0.53123(2) 0.50168(2) 0.74864(2) 0.01497(4) Uani 1 1 d . . . . .
Cl1A Cl 0.45239(4) 0.39154(2) 0.64279(2) 0.02351(8) Uani 1 1 d . . . . .
Cl2A Cl 0.73240(4) 0.48070(2) 0.81512(2) 0.01996(8) Uani 1 1 d . . . . .
O1A O 0.49354(14) 0.81901(8) 0.35948(7) 0.0302(3) Uani 1 1 d . . . . .
H1A H 0.499361 0.779826 0.387227 0.045 Uiso 1 1 calc R U . . .
O2A O -0.32494(12) 0.67340(8) 0.94117(7) 0.0234(2) Uani 1 1 d . . . . .
H2AA H -0.256651 0.648163 0.915162 0.035 Uiso 1 1 calc R U . . .
N1A N 0.61731(14) 0.82862(8) 0.51152(8) 0.0188(3) Uani 1 1 d . . . . .
N2A N 0.56483(13) 0.61225(8) 0.69916(7) 0.0164(2) Uani 1 1 d . . . . .
N3A N -0.07106(13) 0.63077(8) 0.99315(8) 0.0171(2) Uani 1 1 d . . . . .
N4A N 0.37381(13) 0.53458(8) 0.83253(7) 0.0160(2) Uani 1 1 d . . . . .
C1A C 0.57005(17) 0.89563(11) 0.39851(9) 0.0223(3) Uani 1 1 d . . . . .
C2A C 0.58197(18) 0.96709(12) 0.35904(10) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.535949 0.961743 0.306835 0.031 Uiso 1 1 calc R U . . .
C3A C 0.66073(18) 1.04549(12) 0.39602(10) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.669072 1.093760 0.368774 0.032 Uiso 1 1 calc R U . . .
C4A C 0.72802(18) 1.05465(11) 0.47268(11) 0.0267(3) Uani 1 1 d . . . . .
H4A H 0.783210 1.108511 0.497289 0.032 Uiso 1 1 calc R U . . .
C5A C 0.71398(17) 0.98465(11) 0.51289(10) 0.0228(3) Uani 1 1 d . . . . .
H5A H 0.758939 0.991034 0.565532 0.027 Uiso 1 1 calc R U . . .
C6A C 0.63426(16) 0.90468(10) 0.47677(9) 0.0190(3) Uani 1 1 d . . . . .
C7A C 0.62881(16) 0.83752(10) 0.58946(9) 0.0178(3) Uani 1 1 d . . . . .
H7A H 0.648031 0.895443 0.623854 0.021 Uiso 1 1 calc R U . . .
C8A C 0.61255(15) 0.75883(10) 0.62664(9) 0.0169(3) Uani 1 1 d . . . . .
C9A C 0.61682(18) 0.76942(10) 0.71207(9) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.636919 0.827043 0.746871 0.027 Uiso 1 1 calc R U . . .
C10A C 0.59151(18) 0.69517(10) 0.74567(9) 0.0223(3) Uani 1 1 d . . . . .
H10A H 0.593078 0.703219 0.803962 0.027 Uiso 1 1 calc R U . . .
C11A C 0.56507(17) 0.60208(10) 0.61674(9) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.548607 0.543463 0.583267 0.025 Uiso 1 1 calc R U . . .
C12A C 0.58806(17) 0.67262(10) 0.57861(9) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.587200 0.662495 0.520167 0.025 Uiso 1 1 calc R U . . .
C13A C -0.30638(16) 0.67668(10) 1.02341(9) 0.0178(3) Uani 1 1 d . . . . .
C14A C -0.42056(17) 0.69890(10) 1.07575(10) 0.0207(3) Uani 1 1 d . . . . .
H14A H -0.510347 0.710676 1.054344 0.025 Uiso 1 1 calc R U . . .
C15A C -0.40219(17) 0.70370(10) 1.15948(10) 0.0231(3) Uani 1 1 d . . . . .
H15A H -0.479961 0.718605 1.195464 0.028 Uiso 1 1 calc R U . . .
C16A C -0.27063(17) 0.68684(11) 1.19116(10) 0.0228(3) Uani 1 1 d . . . . .
H16A H -0.258339 0.691538 1.248739 0.027 Uiso 1 1 calc R U . . .
C17A C -0.15757(17) 0.66321(10) 1.13890(9) 0.0210(3) Uani 1 1 d . . . . .
H17A H -0.068263 0.651272 1.160771 0.025 Uiso 1 1 calc R U . . .
C18A C -0.17425(15) 0.65683(9) 1.05397(9) 0.0166(3) Uani 1 1 d . . . . .
C19A C 0.04993(16) 0.60463(10) 1.01075(9) 0.0184(3) Uani 1 1 d . . . . .
H19A H 0.070786 0.601673 1.066025 0.022 Uiso 1 1 calc R U . . .
C20A C 0.15804(16) 0.57893(10) 0.94734(9) 0.0168(3) Uani 1 1 d . . . . .
C21A C 0.29266(16) 0.55769(10) 0.97106(9) 0.0182(3) Uani 1 1 d . . . . .
H21A H 0.312813 0.557966 1.027182 0.022 Uiso 1 1 calc R U . . .
C22A C 0.39695(16) 0.53617(10) 0.91255(9) 0.0177(3) Uani 1 1 d . . . . .
H22A H 0.488413 0.521988 0.929680 0.021 Uiso 1 1 calc R U . . .
C23A C 0.24256(17) 0.55403(11) 0.80920(9) 0.0207(3) Uani 1 1 d . . . . .
H23A H 0.225028 0.552593 0.752576 0.025 Uiso 1 1 calc R U . . .
C24A C 0.13278(16) 0.57588(10) 0.86374(9) 0.0203(3) Uani 1 1 d . . . . .
H24A H 0.041638 0.588621 0.844836 0.024 Uiso 1 1 calc R U . . .
Zn1B Zn -0.09512(2) 0.02925(2) 0.74854(2) 0.01920(5) Uani 1 1 d . . . . .
Cl1B Cl -0.03373(4) -0.09137(2) 0.65881(2) 0.02339(8) Uani 1 1 d . . . . .
Cl2B Cl -0.30760(4) 0.02279(3) 0.80974(2) 0.02481(8) Uani 1 1 d . . . . .
O1B O -0.09580(14) 0.59846(8) 0.69823(8) 0.0308(3) Uani 1 1 d . . . . .
H1B H -0.114188 0.546258 0.704952 0.046 Uiso 1 1 calc R U . . .
O2B O 0.78118(13) 0.20379(9) 0.95782(7) 0.0302(3) Uani 1 1 d . . . . .
H2BA H 0.713921 0.173824 0.927777 0.045 Uiso 1 1 calc R U . . .
N1B N 0.02106(14) 0.44309(9) 0.63420(8) 0.0211(3) Uani 1 1 d . . . . .
N2B N -0.07254(14) 0.13371(8) 0.69008(8) 0.0201(3) Uani 1 1 d . . . . .
N3B N 0.53289(14) 0.12836(9) 1.00096(8) 0.0210(3) Uani 1 1 d . . . . .
N4B N 0.06352(14) 0.06222(9) 0.83847(8) 0.0212(3) Uani 1 1 d . . . . .
C1B C 0.00852(18) 0.59813(11) 0.64173(10) 0.0239(3) Uani 1 1 d . . . . .
C2B C 0.0507(2) 0.67848(11) 0.61925(11) 0.0313(4) Uani 1 1 d . . . . .
H2B H 0.005424 0.731480 0.642592 0.038 Uiso 1 1 calc R U . . .
C3B C 0.1583(2) 0.68019(12) 0.56301(11) 0.0329(4) Uani 1 1 d . . . . .
H3B H 0.187847 0.734991 0.548373 0.039 Uiso 1 1 calc R U . . .
C4B C 0.2243(2) 0.60317(12) 0.52733(12) 0.0318(4) Uani 1 1 d . . . . .
H4B H 0.297735 0.605183 0.488205 0.038 Uiso 1 1 calc R U . . .
C5B C 0.18237(18) 0.52359(12) 0.54919(11) 0.0273(4) Uani 1 1 d . . . . .
H5B H 0.227771 0.470890 0.525100 0.033 Uiso 1 1 calc R U . . .
C6B C 0.07372(16) 0.51977(10) 0.60645(10) 0.0204(3) Uani 1 1 d . . . . .
C7B C 0.05899(17) 0.36583(10) 0.60088(10) 0.0216(3) Uani 1 1 d . . . . .
H7B H 0.123060 0.359494 0.556057 0.026 Uiso 1 1 calc R U . . .
C8B C 0.00609(16) 0.28590(10) 0.63003(9) 0.0202(3) Uani 1 1 d . . . . .
C9B C -0.10257(17) 0.28683(11) 0.68759(10) 0.0230(3) Uani 1 1 d . . . . .
H9B H -0.151193 0.339458 0.707176 0.028 Uiso 1 1 calc R U . . .
C10B C -0.13855(17) 0.20986(11) 0.71577(10) 0.0234(3) Uani 1 1 d . . . . .
H10B H -0.212850 0.210858 0.754816 0.028 Uiso 1 1 calc R U . . .
C11B C 0.02741(18) 0.13200(11) 0.63172(10) 0.0243(3) Uani 1 1 d . . . . .
H11B H 0.071768 0.077900 0.611394 0.029 Uiso 1 1 calc R U . . .
C12B C 0.06801(18) 0.20572(11) 0.60023(10) 0.0251(3) Uani 1 1 d . . . . .
H12B H 0.137899 0.201689 0.558425 0.030 Uiso 1 1 calc R U . . .
C13B C 0.77353(18) 0.18657(10) 1.03498(10) 0.0222(3) Uani 1 1 d . . . . .
C14B C 0.89429(19) 0.20876(11) 1.08737(10) 0.0257(3) Uani 1 1 d . . . . .
H14B H 0.980258 0.235198 1.069468 0.031 Uiso 1 1 calc R U . . .
C15B C 0.8883(2) 0.19205(12) 1.16568(11) 0.0287(4) Uani 1 1 d . . . . .
H15B H 0.969914 0.207913 1.201992 0.034 Uiso 1 1 calc R U . . .
C16B C 0.7633(2) 0.15214(14) 1.19143(11) 0.0339(4) Uani 1 1 d . . . . .
H16B H 0.760488 0.139886 1.244947 0.041 Uiso 1 1 calc R U . . .
C17B C 0.64268(19) 0.13010(13) 1.13964(11) 0.0300(4) Uani 1 1 d . . . . .
H17B H 0.557601 0.102869 1.157711 0.036 Uiso 1 1 calc R U . . .
C18B C 0.64601(17) 0.14791(10) 1.06071(10) 0.0211(3) Uani 1 1 d . . . . .
C19B C 0.40400(18) 0.10979(11) 1.01926(10) 0.0238(3) Uani 1 1 d . . . . .
H19B H 0.382120 0.107049 1.074385 0.029 Uiso 1 1 calc R U . . .
C20B C 0.28787(17) 0.09244(10) 0.95603(10) 0.0216(3) Uani 1 1 d . . . . .
C21B C 0.14505(19) 0.08259(13) 0.97796(11) 0.0319(4) Uani 1 1 d . . . . .
H21B H 0.121667 0.085829 1.033994 0.038 Uiso 1 1 calc R U . . .
C22B C 0.03650(19) 0.06801(13) 0.91805(11) 0.0307(4) Uani 1 1 d . . . . .
H22B H -0.060850 0.061894 0.934230 0.037 Uiso 1 1 calc R U . . .
C23B C 0.20125(18) 0.07332(12) 0.81689(10) 0.0279(4) Uani 1 1 d . . . . .
H23B H 0.221218 0.070796 0.760526 0.033 Uiso 1 1 calc R U . . .
C24B C 0.31511(18) 0.08825(12) 0.87301(10) 0.0263(3) Uani 1 1 d . . . . .
H24B H 0.411241 0.095614 0.855250 0.032 Uiso 1 1 calc R U . . .
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'
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
Cl1A Zn1A Cl2A 116.607(16) . .
N2A Zn1A Cl1A 104.87(4) . .
N2A Zn1A Cl2A 109.81(4) . .
N4A Zn1A Cl1A 111.66(4) . .
N4A Zn1A Cl2A 108.96(4) . .
N4A Zn1A N2A 104.14(5) . .
C1A O1A H1A 109.5 . .
C13A O2A H2AA 109.5 . .
C7A N1A C6A 119.98(13) . .
C10A N2A Zn1A 122.72(10) . .
C10A N2A C11A 117.81(13) . .
C11A N2A Zn1A 119.43(10) . .
C19A N3A C18A 121.70(13) . .
C22A N4A Zn1A 120.87(10) . .
C22A N4A C23A 117.91(13) . .
C23A N4A Zn1A 121.22(10) . .
O1A C1A C2A 118.14(15) . .
O1A C1A C6A 121.92(14) . .
C2A C1A C6A 119.93(15) . .
C1A C2A H2A 120.1 . .
C3A C2A C1A 119.90(15) . .
C3A C2A H2A 120.1 . .
C2A C3A H3A 119.6 . .
C2A C3A C4A 120.80(15) . .
C4A C3A H3A 119.6 . .
C3A C4A H4A 120.2 . .
C5A C4A C3A 119.53(16) . .
C5A C4A H4A 120.2 . .
C4A C5A H5A 119.7 . .
C4A C5A C6A 120.69(15) . .
C6A C5A H5A 119.7 . .
C1A C6A N1A 115.85(14) . .
C5A C6A N1A 124.97(14) . .
C5A C6A C1A 119.11(14) . .
N1A C7A H7A 119.7 . .
N1A C7A C8A 120.67(14) . .
C8A C7A H7A 119.7 . .
C9A C8A C7A 120.40(13) . .
C12A C8A C7A 121.67(13) . .
C12A C8A C9A 117.90(13) . .
C8A C9A H9A 120.3 . .
C10A C9A C8A 119.34(14) . .
C10A C9A H9A 120.3 . .
N2A C10A C9A 122.59(14) . .
N2A C10A H10A 118.7 . .
C9A C10A H10A 118.7 . .
N2A C11A H11A 118.5 . .
N2A C11A C12A 123.09(14) . .
C12A C11A H11A 118.5 . .
C8A C12A H12A 120.4 . .
C11A C12A C8A 119.22(14) . .
C11A C12A H12A 120.4 . .
O2A C13A C14A 118.96(14) . .
O2A C13A C18A 120.19(13) . .
C14A C13A C18A 120.84(14) . .
C13A C14A H14A 120.3 . .
C15A C14A C13A 119.43(14) . .
C15A C14A H14A 120.3 . .
C14A C15A H15A 119.8 . .
C14A C15A C16A 120.48(15) . .
C16A C15A H15A 119.8 . .
C15A C16A H16A 119.9 . .
C17A C16A C15A 120.15(15) . .
C17A C16A H16A 119.9 . .
C16A C17A H17A 119.8 . .
C16A C17A C18A 120.35(14) . .
C18A C17A H17A 119.8 . .
C13A C18A N3A 114.55(13) . .
C17A C18A N3A 126.74(14) . .
C17A C18A C13A 118.71(14) . .
N3A C19A H19A 119.3 . .
N3A C19A C20A 121.46(14) . .
C20A C19A H19A 119.3 . .
C21A C20A C19A 119.02(13) . .
C21A C20A C24A 117.95(14) . .
C24A C20A C19A 123.02(13) . .
C20A C21A H21A 120.2 . .
C22A C21A C20A 119.70(13) . .
C22A C21A H21A 120.2 . .
N4A C22A C21A 122.49(14) . .
N4A C22A H22A 118.8 . .
C21A C22A H22A 118.8 . .
N4A C23A H23A 118.5 . .
N4A C23A C24A 123.10(14) . .
C24A C23A H23A 118.5 . .
C20A C24A H24A 120.6 . .
C23A C24A C20A 118.84(14) . .
C23A C24A H24A 120.6 . .
Cl1B Zn1B Cl2B 118.417(17) . .
N2B Zn1B Cl1B 106.64(4) . .
N2B Zn1B Cl2B 112.20(4) . .
N4B Zn1B Cl1B 107.48(4) . .
N4B Zn1B Cl2B 108.20(4) . .
N4B Zn1B N2B 102.69(5) . .
C1B O1B H1B 109.5 . .
C13B O2B H2BA 109.5 . .
C7B N1B C6B 121.26(14) . .
C10B N2B Zn1B 122.43(11) . .
C11B N2B Zn1B 118.95(11) . .
C11B N2B C10B 117.90(14) . .
C19B N3B C18B 122.01(14) . .
C22B N4B Zn1B 122.45(11) . .
C22B N4B C23B 118.06(15) . .
C23B N4B Zn1B 119.37(11) . .
O1B C1B C2B 118.38(15) . .
O1B C1B C6B 121.36(14) . .
C2B C1B C6B 120.27(16) . .
C1B C2B H2B 120.3 . .
C3B C2B C1B 119.46(17) . .
C3B C2B H2B 120.3 . .
C2B C3B H3B 119.4 . .
C2B C3B C4B 121.14(16) . .
C4B C3B H3B 119.4 . .
C3B C4B H4B 120.3 . .
C5B C4B C3B 119.49(17) . .
C5B C4B H4B 120.3 . .
C4B C5B H5B 119.6 . .
C4B C5B C6B 120.72(17) . .
C6B C5B H5B 119.6 . .
C1B C6B N1B 114.67(14) . .
C1B C6B C5B 118.91(15) . .
C5B C6B N1B 126.41(15) . .
N1B C7B H7B 119.2 . .
N1B C7B C8B 121.60(15) . .
C8B C7B H7B 119.2 . .
C9B C8B C7B 123.05(14) . .
C12B C8B C7B 119.00(14) . .
C12B C8B C9B 117.95(14) . .
C8B C9B H9B 120.5 . .
C10B C9B C8B 119.03(15) . .
C10B C9B H9B 120.5 . .
N2B C10B C9B 122.73(15) . .
N2B C10B H10B 118.6 . .
C9B C10B H10B 118.6 . .
N2B C11B H11B 118.7 . .
N2B C11B C12B 122.60(15) . .
C12B C11B H11B 118.7 . .
C8B C12B H12B 120.2 . .
C11B C12B C8B 119.62(15) . .
C11B C12B H12B 120.2 . .
O2B C13B C14B 118.79(14) . .
O2B C13B C18B 120.41(14) . .
C14B C13B C18B 120.80(15) . .
C13B C14B H14B 120.2 . .
C15B C14B C13B 119.54(16) . .
C15B C14B H14B 120.2 . .
C14B C15B H15B 119.9 . .
C14B C15B C16B 120.23(16) . .
C16B C15B H15B 119.9 . .
C15B C16B H16B 119.8 . .
C17B C16B C15B 120.47(16) . .
C17B C16B H16B 119.8 . .
C16B C17B H17B 120.0 . .
C16B C17B C18B 120.07(16) . .
C18B C17B H17B 120.0 . .
C13B C18B N3B 114.59(14) . .
C17B C18B N3B 126.52(15) . .
C17B C18B C13B 118.86(15) . .
N3B C19B H19B 119.7 . .
N3B C19B C20B 120.67(15) . .
C20B C19B H19B 119.7 . .
C21B C20B C19B 120.44(15) . .
C21B C20B C24B 117.34(15) . .
C24B C20B C19B 122.18(14) . .
C20B C21B H21B 120.1 . .
C22B C21B C20B 119.89(16) . .
C22B C21B H21B 120.1 . .
N4B C22B C21B 122.45(15) . .
N4B C22B H22B 118.8 . .
C21B C22B H22B 118.8 . .
N4B C23B H23B 118.6 . .
N4B C23B C24B 122.83(15) . .
C24B C23B H23B 118.6 . .
C20B C24B H24B 120.3 . .
C23B C24B C20B 119.40(15) . .
C23B C24B H24B 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A Cl1A 2.2340(4) .
Zn1A Cl2A 2.2452(4) .
Zn1A N2A 2.0513(12) .
Zn1A N4A 2.0413(12) .
O1A H1A 0.8400 .
O1A C1A 1.360(2) .
O2A H2AA 0.8400 .
O2A C13A 1.3672(18) .
N1A C6A 1.4138(19) .
N1A C7A 1.2763(19) .
N2A C10A 1.342(2) .
N2A C11A 1.3453(19) .
N3A C18A 1.4119(18) .
N3A C19A 1.275(2) .
N4A C22A 1.3417(18) .
N4A C23A 1.3513(19) .
C1A C2A 1.397(2) .
C1A C6A 1.403(2) .
C2A H2A 0.9500 .
C2A C3A 1.381(3) .
C3A H3A 0.9500 .
C3A C4A 1.391(3) .
C4A H4A 0.9500 .
C4A C5A 1.386(2) .
C5A H5A 0.9500 .
C5A C6A 1.399(2) .
C7A H7A 0.9500 .
C7A C8A 1.474(2) .
C8A C9A 1.394(2) .
C8A C12A 1.390(2) .
C9A H9A 0.9500 .
C9A C10A 1.384(2) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C11A C12A 1.377(2) .
C12A H12A 0.9500 .
C13A C14A 1.391(2) .
C13A C18A 1.405(2) .
C14A H14A 0.9500 .
C14A C15A 1.387(2) .
C15A H15A 0.9500 .
C15A C16A 1.392(2) .
C16A H16A 0.9500 .
C16A C17A 1.386(2) .
C17A H17A 0.9500 .
C17A C18A 1.401(2) .
C19A H19A 0.9500 .
C19A C20A 1.472(2) .
C20A C21A 1.392(2) .
C20A C24A 1.399(2) .
C21A H21A 0.9500 .
C21A C22A 1.383(2) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C23A C24A 1.380(2) .
C24A H24A 0.9500 .
Zn1B Cl1B 2.2207(4) .
Zn1B Cl2B 2.2342(4) .
Zn1B N2B 2.0521(13) .
Zn1B N4B 2.0489(14) .
O1B H1B 0.8400 .
O1B C1B 1.355(2) .
O2B H2BA 0.8400 .
O2B C13B 1.3679(19) .
N1B C6B 1.4150(19) .
N1B C7B 1.270(2) .
N2B C10B 1.347(2) .
N2B C11B 1.346(2) .
N3B C18B 1.412(2) .
N3B C19B 1.267(2) .
N4B C22B 1.334(2) .
N4B C23B 1.341(2) .
C1B C2B 1.398(2) .
C1B C6B 1.400(2) .
C2B H2B 0.9500 .
C2B C3B 1.377(3) .
C3B H3B 0.9500 .
C3B C4B 1.389(3) .
C4B H4B 0.9500 .
C4B C5B 1.382(2) .
C5B H5B 0.9500 .
C5B C6B 1.400(2) .
C7B H7B 0.9500 .
C7B C8B 1.472(2) .
C8B C9B 1.395(2) .
C8B C12B 1.390(2) .
C9B H9B 0.9500 .
C9B C10B 1.386(2) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C11B C12B 1.380(2) .
C12B H12B 0.9500 .
C13B C14B 1.392(2) .
C13B C18B 1.400(2) .
C14B H14B 0.9500 .
C14B C15B 1.383(2) .
C15B H15B 0.9500 .
C15B C16B 1.390(3) .
C16B H16B 0.9500 .
C16B C17B 1.385(3) .
C17B H17B 0.9500 .
C17B C18B 1.399(2) .
C19B H19B 0.9500 .
C19B C20B 1.471(2) .
C20B C21B 1.386(2) .
C20B C24B 1.394(2) .
C21B H21B 0.9500 .
C21B C22B 1.385(2) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C23B C24B 1.379(2) .
C24B H24B 0.9500 .
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
Zn1A N2A C10A C9A 178.75(12) . . . .
Zn1A N2A C11A C12A -179.40(12) . . . .
Zn1A N4A C22A C21A -179.66(11) . . . .
Zn1A N4A C23A C24A 179.47(12) . . . .
O1A C1A C2A C3A -178.93(14) . . . .
O1A C1A C6A N1A 1.4(2) . . . .
O1A C1A C6A C5A 178.75(14) . . . .
O2A C13A C14A C15A -179.06(14) . . . .
O2A C13A C18A N3A -2.5(2) . . . .
O2A C13A C18A C17A 178.28(13) . . . .
N1A C7A C8A C9A -176.24(14) . . . .
N1A C7A C8A C12A 1.7(2) . . . .
N2A C11A C12A C8A 0.1(2) . . . .
N3A C19A C20A C21A 174.97(14) . . . .
N3A C19A C20A C24A -4.2(2) . . . .
N4A C23A C24A C20A 0.6(2) . . . .
C1A C2A C3A C4A -0.4(2) . . . .
C2A C1A C6A N1A -179.56(14) . . . .
C2A C1A C6A C5A -2.2(2) . . . .
C2A C3A C4A C5A -1.0(2) . . . .
C3A C4A C5A C6A 0.7(2) . . . .
C4A C5A C6A N1A 177.93(15) . . . .
C4A C5A C6A C1A 0.9(2) . . . .
C6A N1A C7A C8A -179.53(13) . . . .
C6A C1A C2A C3A 2.0(2) . . . .
C7A N1A C6A C1A -157.38(14) . . . .
C7A N1A C6A C5A 25.5(2) . . . .
C7A C8A C9A C10A 175.61(15) . . . .
C7A C8A C12A C11A -176.12(14) . . . .
C8A C9A C10A N2A 1.0(3) . . . .
C9A C8A C12A C11A 1.8(2) . . . .
C10A N2A C11A C12A -1.5(2) . . . .
C11A N2A C10A C9A 0.9(2) . . . .
C12A C8A C9A C10A -2.4(2) . . . .
C13A C14A C15A C16A 0.3(2) . . . .
C14A C13A C18A N3A 176.73(13) . . . .
C14A C13A C18A C17A -2.5(2) . . . .
C14A C15A C16A C17A -1.4(2) . . . .
C15A C16A C17A C18A 0.5(2) . . . .
C16A C17A C18A N3A -177.73(14) . . . .
C16A C17A C18A C13A 1.3(2) . . . .
C18A N3A C19A C20A -179.00(13) . . . .
C18A C13A C14A C15A 1.7(2) . . . .
C19A N3A C18A C13A -174.94(14) . . . .
C19A N3A C18A C17A 4.2(2) . . . .
C19A C20A C21A C22A -177.95(13) . . . .
C19A C20A C24A C23A 177.75(14) . . . .
C20A C21A C22A N4A -0.2(2) . . . .
C21A C20A C24A C23A -1.4(2) . . . .
C22A N4A C23A C24A 0.5(2) . . . .
C23A N4A C22A C21A -0.7(2) . . . .
C24A C20A C21A C22A 1.2(2) . . . .
Zn1B N2B C10B C9B 166.92(12) . . . .
Zn1B N2B C11B C12B -167.88(13) . . . .
Zn1B N4B C22B C21B 174.23(14) . . . .
Zn1B N4B C23B C24B -174.52(14) . . . .
O1B C1B C2B C3B 178.86(15) . . . .
O1B C1B C6B N1B 0.4(2) . . . .
O1B C1B C6B C5B -179.13(15) . . . .
O2B C13B C14B C15B 179.81(15) . . . .
O2B C13B C18B N3B 0.9(2) . . . .
O2B C13B C18B C17B 179.13(15) . . . .
N1B C7B C8B C9B 8.9(2) . . . .
N1B C7B C8B C12B -170.03(15) . . . .
N2B C11B C12B C8B 1.0(3) . . . .
N3B C19B C20B C21B -172.37(16) . . . .
N3B C19B C20B C24B 5.4(2) . . . .
N4B C23B C24B C20B -0.2(3) . . . .
C1B C2B C3B C4B 0.9(3) . . . .
C2B C1B C6B N1B -179.80(14) . . . .
C2B C1B C6B C5B 0.6(2) . . . .
C2B C3B C4B C5B -0.6(3) . . . .
C3B C4B C5B C6B 0.4(3) . . . .
C4B C5B C6B N1B -179.87(15) . . . .
C4B C5B C6B C1B -0.4(2) . . . .
C6B N1B C7B C8B 179.25(13) . . . .
C6B C1B C2B C3B -0.9(2) . . . .
C7B N1B C6B C1B 172.16(14) . . . .
C7B N1B C6B C5B -8.3(2) . . . .
C7B C8B C9B C10B -175.54(15) . . . .
C7B C8B C12B C11B 175.00(15) . . . .
C8B C9B C10B N2B 0.2(2) . . . .
C9B C8B C12B C11B -4.0(2) . . . .
C10B N2B C11B C12B 2.7(2) . . . .
C11B N2B C10B C9B -3.3(2) . . . .
C12B C8B C9B C10B 3.4(2) . . . .
C13B C14B C15B C16B 1.0(3) . . . .
C14B C13B C18B N3B -179.53(15) . . . .
C14B C13B C18B C17B -1.3(2) . . . .
C14B C15B C16B C17B -1.1(3) . . . .
C15B C16B C17B C18B 0.0(3) . . . .
C16B C17B C18B N3B 179.15(16) . . . .
C16B C17B C18B C13B 1.2(3) . . . .
C18B N3B C19B C20B 178.11(14) . . . .
C18B C13B C14B C15B 0.3(3) . . . .
C19B N3B C18B C13B -166.03(15) . . . .
C19B N3B C18B C17B 15.9(3) . . . .
C19B C20B C21B C22B 178.74(17) . . . .
C19B C20B C24B C23B -178.85(16) . . . .
C20B C21B C22B N4B 0.5(3) . . . .
C21B C20B C24B C23B -1.0(3) . . . .
C22B N4B C23B C24B 1.6(3) . . . .
C23B N4B C22B C21B -1.7(3) . . . .
C24B C20B C21B C22B 0.9(3) . . . .
