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#$Date: 2021-07-07 12:21:10 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564011.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_1564011
loop_
_publ_author_name
'Nnabuike, Ginikachukwu Grace'
'Salunke-Gawali, Sunita'
'Patil, Archana S.'
'Butcher, Ray J.'
'Obaleye, Joshua Ayoola'
_publ_section_title
;
 Synthesis and structures of tetrahedral zinc(II) complexes bearing
 indomethacin and nitrogen donor ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119941
_journal_paper_doi               10.1016/j.ica.2020.119941
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C48 H38 Cl2 N4 O8 Zn'
_chemical_formula_sum            'C48 H38 Cl2 N4 O8 Zn'
_chemical_formula_weight         935.09
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.001(3)
_cell_angle_beta                 96.617(2)
_cell_angle_gamma                107.629(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9428(7)
_cell_length_b                   11.0258(9)
_cell_length_c                   22.7888(19)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.734
_cell_measurement_theta_min      2.412
_cell_volume                     2124.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_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       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25827
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0518
_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)+(0.0292P)²+0.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             7656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ZI-2.cif
_cod_data_source_block           shelx
_cod_database_code               1564011
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.00019(4) 0.29301(4) 0.24912(2) 0.03542(13) Uani 1 1 d . . . . .
Cl1 Cl 0.81306(13) -0.47401(11) 0.49313(5) 0.0764(4) Uani 1 1 d . . . . .
O1A O 0.0810(3) 0.1818(2) 0.33416(11) 0.0572(7) Uani 1 1 d . . . . .
O2A O -0.0084(3) 0.1117(2) 0.24250(10) 0.0449(6) Uani 1 1 d . . . . .
O3A O 0.3524(3) -0.1124(2) 0.51017(10) 0.0553(7) Uani 1 1 d . . . . .
O4A O 0.4802(3) -0.0131(3) 0.18502(11) 0.0624(7) Uani 1 1 d . . . . .
N1A N 0.3244(3) -0.1176(2) 0.41013(11) 0.0332(6) Uani 1 1 d . . . . .
C1A C 0.0298(4) 0.0936(3) 0.29655(17) 0.0369(8) Uani 1 1 d . . . . .
C2A C 0.0021(3) -0.0438(3) 0.31304(15) 0.0399(9) Uani 1 1 d . . . . .
H2AA H -0.082667 -0.066469 0.338965 0.048 Uiso 1 1 calc R U . . .
H2AB H -0.035015 -0.100317 0.276614 0.048 Uiso 1 1 calc R U . . .
C3A C 0.1466(3) -0.0677(3) 0.34403(15) 0.0338(8) Uani 1 1 d . . . . .
C4A C 0.1737(4) -0.0964(3) 0.40060(15) 0.0344(8) Uani 1 1 d . . . . .
C5A C 0.3907(4) -0.1455(3) 0.46464(15) 0.0378(8) Uani 1 1 d . . . . .
C6A C 0.5023(4) -0.2222(3) 0.46627(14) 0.0342(8) Uani 1 1 d . . . . .
C7A C 0.6184(4) -0.2000(3) 0.51465(15) 0.0420(9) Uani 1 1 d . . . . .
H7AA H 0.630641 -0.131404 0.542468 0.050 Uiso 1 1 calc R U . . .
C8A C 0.7161(4) -0.2752(4) 0.52318(16) 0.0470(9) Uani 1 1 d . . . . .
H8AA H 0.796774 -0.258222 0.555961 0.056 Uiso 1 1 calc R U . . .
C9A C 0.6940(4) -0.3755(4) 0.48299(16) 0.0458(9) Uani 1 1 d . . . . .
C10A C 0.5782(4) -0.4021(3) 0.43488(15) 0.0458(9) Uani 1 1 d . . . . .
H10A H 0.563944 -0.472586 0.407928 0.055 Uiso 1 1 calc R U . . .
C11A C 0.4835(4) -0.3241(3) 0.42681(14) 0.0400(9) Uani 1 1 d . . . . .
H11A H 0.404051 -0.340566 0.393625 0.048 Uiso 1 1 calc R U . . .
C12A C 0.3915(3) -0.0963(3) 0.35629(14) 0.0313(8) Uani 1 1 d . . . . .
C13A C 0.2815(3) -0.0667(3) 0.31509(14) 0.0312(8) Uani 1 1 d . . . . .
C14A C 0.3136(4) -0.0401(3) 0.25804(15) 0.0382(8) Uani 1 1 d . . . . .
H14A H 0.237624 -0.021944 0.229780 0.046 Uiso 1 1 calc R U . . .
C15A C 0.4583(4) -0.0404(3) 0.24308(14) 0.0387(8) Uani 1 1 d . . . . .
C16A C 0.5704(4) -0.0649(3) 0.28441(15) 0.0385(8) Uani 1 1 d . . . . .
H16A H 0.670387 -0.062741 0.273339 0.046 Uiso 1 1 calc R U . . .
C17A C 0.5390(4) -0.0926(3) 0.34153(15) 0.0378(8) Uani 1 1 d . . . . .
H17A H 0.616287 -0.108623 0.369905 0.045 Uiso 1 1 calc R U . . .
C18A C 0.0638(4) -0.1183(3) 0.44658(16) 0.0537(10) Uani 1 1 d . . . . .
H18A H -0.041753 -0.120290 0.428322 0.081 Uiso 1 1 calc R U . . .
H18B H 0.102879 -0.049111 0.477406 0.081 Uiso 1 1 calc R U . . .
H18C H 0.057920 -0.199754 0.464209 0.081 Uiso 1 1 calc R U . . .
C19A C 0.6244(4) -0.0123(3) 0.16598(16) 0.0531(10) Uani 1 1 d . . . . .
H19A H 0.623042 0.006990 0.124147 0.080 Uiso 1 1 calc R U . . .
H19B H 0.639388 -0.096185 0.170967 0.080 Uiso 1 1 calc R U . . .
H19C H 0.711466 0.052690 0.189544 0.080 Uiso 1 1 calc R U . . .
Cl2 Cl 1.35921(13) 1.08173(12) 0.04377(6) 0.0962(4) Uani 1 1 d . . . . .
O1B O 0.1744(2) 0.4486(2) 0.26204(10) 0.0425(6) Uani 1 1 d . . . . .
O2B O 0.2497(3) 0.3944(2) 0.17869(11) 0.0555(7) Uani 1 1 d . . . . .
O3B O 0.6563(3) 0.6454(2) 0.02266(10) 0.0578(7) Uani 1 1 d . . . . .
O4B O 0.8891(3) 0.6001(2) 0.34988(9) 0.0513(7) Uani 1 1 d . . . . .
N1B N 0.6764(3) 0.6825(2) 0.12216(11) 0.0361(7) Uani 1 1 d . . . . .
C1B C 0.2544(4) 0.4726(3) 0.21806(17) 0.0359(8) Uani 1 1 d . . . . .
C2B C 0.3516(3) 0.6119(3) 0.21659(15) 0.0404(9) Uani 1 1 d . . . . .
H2BA H 0.283615 0.658058 0.195946 0.048 Uiso 1 1 calc R U . . .
H2BB H 0.382127 0.648559 0.257783 0.048 Uiso 1 1 calc R U . . .
C3B C 0.4984(3) 0.6362(3) 0.18713(15) 0.0335(8) Uani 1 1 d . . . . .
C4B C 0.5153(4) 0.6563(3) 0.12994(15) 0.0409(9) Uani 1 1 d . . . . .
C5B C 0.7356(4) 0.7006(3) 0.06743(16) 0.0418(9) Uani 1 1 d . . . . .
C6B C 0.8952(4) 0.7932(3) 0.06598(14) 0.0382(8) Uani 1 1 d . . . . .
C7B C 0.9578(4) 0.8989(3) 0.10544(15) 0.0438(9) Uani 1 1 d . . . . .
H7BA H 0.902635 0.909804 0.137352 0.053 Uiso 1 1 calc R U . . .
C8B C 1.1011(4) 0.9887(3) 0.09829(17) 0.0538(10) Uani 1 1 d . . . . .
H8BA H 1.143143 1.062040 0.124629 0.065 Uiso 1 1 calc R U . . .
C9B C 1.1807(4) 0.9701(4) 0.05286(19) 0.0550(11) Uani 1 1 d . . . . .
C10B C 1.1221(5) 0.8681(4) 0.01386(19) 0.0647(12) Uani 1 1 d . . . . .
H10B H 1.179022 0.857427 -0.017541 0.078 Uiso 1 1 calc R U . . .
C11B C 0.9782(5) 0.7793(4) 0.02020(16) 0.0560(10) Uani 1 1 d . . . . .
H11B H 0.936093 0.707922 -0.007320 0.067 Uiso 1 1 calc R U . . .
C12B C 0.7605(3) 0.6711(3) 0.17732(13) 0.0285(7) Uani 1 1 d . . . . .
C13B C 0.6506(3) 0.6427(3) 0.21824(13) 0.0281(7) Uani 1 1 d . . . . .
C14B C 0.6979(4) 0.6214(3) 0.27594(14) 0.0335(8) Uani 1 1 d . . . . .
H14B H 0.625242 0.605858 0.304294 0.040 Uiso 1 1 calc R U . . .
C15B C 0.8524(4) 0.6230(3) 0.29192(14) 0.0332(8) Uani 1 1 d . . . . .
C16B C 0.9589(4) 0.6466(3) 0.25026(14) 0.0346(8) Uani 1 1 d . . . . .
H16B H 1.064203 0.645841 0.261589 0.042 Uiso 1 1 calc R U . . .
C17B C 0.9140(4) 0.6712(3) 0.19286(14) 0.0328(8) Uani 1 1 d . . . . .
H17B H 0.987240 0.687681 0.164704 0.039 Uiso 1 1 calc R U . . .
C18B C 0.3925(4) 0.6616(4) 0.08017(16) 0.0670(12) Uani 1 1 d . . . . .
H18D H 0.298424 0.668762 0.096321 0.100 Uiso 1 1 calc R U . . .
H18E H 0.363843 0.583638 0.054506 0.100 Uiso 1 1 calc R U . . .
H18F H 0.434994 0.735704 0.057160 0.100 Uiso 1 1 calc R U . . .
C19B C 1.0391(4) 0.5853(3) 0.36699(15) 0.0514(10) Uani 1 1 d . . . . .
H19D H 1.051113 0.571646 0.409426 0.077 Uiso 1 1 calc R U . . .
H19E H 1.121803 0.662322 0.358707 0.077 Uiso 1 1 calc R U . . .
H19F H 1.048693 0.511758 0.344717 0.077 Uiso 1 1 calc R U . . .
N1 N -0.1464(3) 0.3253(2) 0.17623(11) 0.0332(6) Uani 1 1 d . . . . .
N2 N -0.2014(3) 0.2902(2) 0.28726(11) 0.0330(6) Uani 1 1 d . . . . .
C1 C -0.1074(4) 0.3521(3) 0.12186(15) 0.0447(9) Uani 1 1 d . . . . .
H1A H -0.005793 0.352059 0.113502 0.054 Uiso 1 1 calc R U . . .
C2 C -0.2082(5) 0.3795(3) 0.07774(15) 0.0510(10) Uani 1 1 d . . . . .
H2A H -0.176840 0.397948 0.039629 0.061 Uiso 1 1 calc R U . . .
C3 C -0.3549(4) 0.3798(3) 0.08952(15) 0.0476(10) Uani 1 1 d . . . . .
H3A H -0.426882 0.397893 0.059529 0.057 Uiso 1 1 calc R U . . .
C4 C -0.3969(4) 0.3536(3) 0.14512(15) 0.0409(9) Uani 1 1 d . . . . .
H4A H -0.498094 0.353506 0.154093 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2899(4) 0.3274(3) 0.18777(14) 0.0307(8) Uani 1 1 d . . . . .
C6 C -0.3233(4) 0.3015(3) 0.24934(14) 0.0316(8) Uani 1 1 d . . . . .
C7 C -0.4697(4) 0.2879(3) 0.26760(16) 0.0430(9) Uani 1 1 d . . . . .
H7A H -0.555012 0.294351 0.240158 0.052 Uiso 1 1 calc R U . . .
C8 C -0.4907(4) 0.2652(3) 0.32560(17) 0.0518(10) Uani 1 1 d . . . . .
H8A H -0.590379 0.256254 0.338704 0.062 Uiso 1 1 calc R U . . .
C9 C -0.3668(4) 0.2557(3) 0.36421(16) 0.0508(10) Uani 1 1 d . . . . .
H9A H -0.378610 0.240778 0.404598 0.061 Uiso 1 1 calc R U . . .
C10 C -0.2243(4) 0.2679(3) 0.34364(15) 0.0435(9) Uani 1 1 d . . . . .
H10C H -0.138739 0.260274 0.370567 0.052 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
O1B Zn1 O2A 132.28(9) . .
O1B Zn1 N2 116.24(9) . .
O2A Zn1 N2 104.28(9) . .
O1B Zn1 N1 104.54(9) . .
O2A Zn1 N1 107.37(9) . .
N2 Zn1 N1 78.52(10) . .
O1B Zn1 O1A 97.59(9) . .
O2A Zn1 O1A 57.72(9) . .
N2 Zn1 O1A 88.82(9) . .
N1 Zn1 O1A 157.61(9) . .
O1B Zn1 C1A 118.92(10) . .
O2A Zn1 C1A 29.64(10) . .
N2 Zn1 C1A 94.73(10) . .
N1 Zn1 C1A 133.75(11) . .
O1A Zn1 C1A 28.29(9) . .
C1A O1A Zn1 79.1(2) . .
C1A O2A Zn1 100.2(2) . .
C15A O4A C19A 118.2(3) . .
C5A N1A C12A 128.8(3) . .
C5A N1A C4A 123.8(3) . .
C12A N1A C4A 107.3(2) . .
O1A C1A O2A 122.1(3) . .
O1A C1A C2A 121.0(3) . .
O2A C1A C2A 116.8(3) . .
O1A C1A Zn1 72.58(19) . .
O2A C1A Zn1 50.16(15) . .
C2A C1A Zn1 163.0(2) . .
C3A C2A C1A 113.3(3) . .
C3A C2A H2AA 108.9 . .
C1A C2A H2AA 108.9 . .
C3A C2A H2AB 108.9 . .
C1A C2A H2AB 108.9 . .
H2AA C2A H2AB 107.7 . .
C4A C3A C13A 108.4(3) . .
C4A C3A C2A 128.3(3) . .
C13A C3A C2A 123.2(3) . .
C3A C4A N1A 109.1(3) . .
C3A C4A C18A 128.2(3) . .
N1A C4A C18A 122.5(3) . .
O3A C5A N1A 120.2(3) . .
O3A C5A C6A 120.3(3) . .
N1A C5A C6A 119.3(3) . .
C11A C6A C7A 118.7(3) . .
C11A C6A C5A 123.5(3) . .
C7A C6A C5A 117.2(3) . .
C8A C7A C6A 121.4(3) . .
C8A C7A H7AA 119.3 . .
C6A C7A H7AA 119.3 . .
C9A C8A C7A 118.3(3) . .
C9A C8A H8AA 120.9 . .
C7A C8A H8AA 120.9 . .
C8A C9A C10A 122.1(3) . .
C8A C9A Cl1 119.5(3) . .
C10A C9A Cl1 118.5(3) . .
C11A C10A C9A 118.5(3) . .
C11A C10A H10A 120.7 . .
C9A C10A H10A 120.7 . .
C10A C11A C6A 121.0(3) . .
C10A C11A H11A 119.5 . .
C6A C11A H11A 119.5 . .
C17A C12A C13A 120.4(3) . .
C17A C12A N1A 132.3(3) . .
C13A C12A N1A 107.2(3) . .
C14A C13A C12A 120.9(3) . .
C14A C13A C3A 131.1(3) . .
C12A C13A C3A 108.0(3) . .
C15A C14A C13A 118.4(3) . .
C15A C14A H14A 120.8 . .
C13A C14A H14A 120.8 . .
C14A C15A O4A 114.6(3) . .
C14A C15A C16A 121.0(3) . .
O4A C15A C16A 124.5(3) . .
C17A C16A C15A 121.0(3) . .
C17A C16A H16A 119.5 . .
C15A C16A H16A 119.5 . .
C16A C17A C12A 118.2(3) . .
C16A C17A H17A 120.9 . .
C12A C17A H17A 120.9 . .
C4A C18A H18A 109.5 . .
C4A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C4A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
O4A C19A H19A 109.5 . .
O4A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
O4A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C1B O1B Zn1 112.9(2) . .
C15B O4B C19B 117.8(2) . .
C5B N1B C4B 124.8(3) . .
C5B N1B C12B 127.0(3) . .
C4B N1B C12B 107.8(2) . .
O2B C1B O1B 124.6(3) . .
O2B C1B C2B 121.5(3) . .
O1B C1B C2B 113.9(3) . .
C3B C2B C1B 115.6(3) . .
C3B C2B H2BA 108.4 . .
C1B C2B H2BA 108.4 . .
C3B C2B H2BB 108.4 . .
C1B C2B H2BB 108.4 . .
H2BA C2B H2BB 107.4 . .
C4B C3B C13B 108.3(3) . .
C4B C3B C2B 128.4(3) . .
C13B C3B C2B 123.4(3) . .
C3B C4B N1B 109.3(3) . .
C3B C4B C18B 128.6(3) . .
N1B C4B C18B 121.9(3) . .
O3B C5B N1B 120.7(3) . .
O3B C5B C6B 121.3(3) . .
N1B C5B C6B 118.0(3) . .
C11B C6B C7B 118.8(3) . .
C11B C6B C5B 118.1(3) . .
C7B C6B C5B 122.8(3) . .
C6B C7B C8B 120.1(3) . .
C6B C7B H7BA 119.9 . .
C8B C7B H7BA 119.9 . .
C9B C8B C7B 119.2(4) . .
C9B C8B H8BA 120.4 . .
C7B C8B H8BA 120.4 . .
C10B C9B C8B 121.7(4) . .
C10B C9B Cl2 118.9(3) . .
C8B C9B Cl2 119.4(4) . .
C9B C10B C11B 119.3(4) . .
C9B C10B H10B 120.3 . .
C11B C10B H10B 120.3 . .
C6B C11B C10B 120.8(4) . .
C6B C11B H11B 119.6 . .
C10B C11B H11B 119.6 . .
C17B C12B C13B 120.9(3) . .
C17B C12B N1B 131.8(3) . .
C13B C12B N1B 106.9(2) . .
C14B C13B C12B 120.0(3) . .
C14B C13B C3B 132.3(3) . .
C12B C13B C3B 107.6(3) . .
C13B C14B C15B 119.1(3) . .
C13B C14B H14B 120.4 . .
C15B C14B H14B 120.4 . .
O4B C15B C14B 115.3(3) . .
O4B C15B C16B 124.4(3) . .
C14B C15B C16B 120.2(3) . .
C17B C16B C15B 121.1(3) . .
C17B C16B H16B 119.4 . .
C15B C16B H16B 119.4 . .
C12B C17B C16B 118.5(3) . .
C12B C17B H17B 120.8 . .
C16B C17B H17B 120.8 . .
C4B C18B H18D 109.5 . .
C4B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C4B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
O4B C19B H19D 109.5 . .
O4B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
O4B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C1 N1 C5 118.1(3) . .
C1 N1 Zn1 126.8(2) . .
C5 N1 Zn1 115.0(2) . .
C10 N2 C6 118.3(3) . .
C10 N2 Zn1 126.3(2) . .
C6 N2 Zn1 115.2(2) . .
N1 C1 C2 122.7(3) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 119.3(3) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C5 119.0(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 121.9(3) . .
N1 C5 C6 115.3(3) . .
C4 C5 C6 122.8(3) . .
N2 C6 C7 121.2(3) . .
N2 C6 C5 115.7(3) . .
C7 C6 C5 123.1(3) . .
C8 C7 C6 119.6(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C9 C8 C7 119.3(3) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C10 118.9(3) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
N2 C10 C9 122.8(3) . .
N2 C10 H10C 118.6 . .
C9 C10 H10C 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1B 1.927(2) .
Zn1 O2A 1.980(2) .
Zn1 N2 2.082(2) .
Zn1 N1 2.099(2) .
Zn1 O1A 2.466(2) .
Zn1 C1A 2.538(3) .
Cl1 C9A 1.737(3) .
O1A C1A 1.225(4) .
O2A C1A 1.275(4) .
O3A C5A 1.213(4) .
O4A C15A 1.385(4) .
O4A C19A 1.405(4) .
N1A C5A 1.394(4) .
N1A C12A 1.420(4) .
N1A C4A 1.429(3) .
C1A C2A 1.521(4) .
C2A C3A 1.496(4) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A C4A 1.346(4) .
C3A C13A 1.438(4) .
C4A C18A 1.492(4) .
C5A C6A 1.489(4) .
C6A C11A 1.383(4) .
C6A C7A 1.388(4) .
C7A C8A 1.377(4) .
C7A H7AA 0.9500 .
C8A C9A 1.376(5) .
C8A H8AA 0.9500 .
C9A C10A 1.380(5) .
C10A C11A 1.379(4) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C12A C17A 1.387(4) .
C12A C13A 1.396(4) .
C13A C14A 1.381(4) .
C14A C15A 1.377(4) .
C14A H14A 0.9500 .
C15A C16A 1.386(4) .
C16A C17A 1.383(4) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
Cl2 C9B 1.732(4) .
O1B C1B 1.283(4) .
O2B C1B 1.222(4) .
O3B C5B 1.210(4) .
O4B C15B 1.370(3) .
O4B C19B 1.412(4) .
N1B C5B 1.404(4) .
N1B C4B 1.414(4) .
N1B C12B 1.416(4) .
C1B C2B 1.522(4) .
C2B C3B 1.497(4) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B C4B 1.344(4) .
C3B C13B 1.441(4) .
C4B C18B 1.500(4) .
C5B C6B 1.487(5) .
C6B C11B 1.380(4) .
C6B C7B 1.390(4) .
C7B C8B 1.391(4) .
C7B H7BA 0.9500 .
C8B C9B 1.368(5) .
C8B H8BA 0.9500 .
C9B C10B 1.353(5) .
C10B C11B 1.386(5) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C12B C17B 1.378(4) .
C12B C13B 1.403(4) .
C13B C14B 1.380(4) .
C14B C15B 1.382(4) .
C14B H14B 0.9500 .
C15B C16B 1.394(4) .
C16B C17B 1.379(4) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
N1 C1 1.339(4) .
N1 C5 1.347(4) .
N2 C10 1.340(4) .
N2 C6 1.349(4) .
C1 C2 1.372(4) .
C1 H1A 0.9500 .
C2 C3 1.370(5) .
C2 H2A 0.9500 .
C3 C4 1.373(4) .
C3 H3A 0.9500 .
C4 C5 1.381(4) .
C4 H4A 0.9500 .
C5 C6 1.483(4) .
C6 C7 1.385(4) .
C7 C8 1.373(4) .
C7 H7A 0.9500 .
C8 C9 1.365(5) .
C8 H8A 0.9500 .
C9 C10 1.377(4) .
C9 H9A 0.9500 .
C10 H10C 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8A H8AA O1A 0.95 2.63 3.509(4) 154.2 2_656 yes
C19A H19C O2A 0.98 2.54 3.401(4) 146.8 1_655 yes
C16B H16B O1B 0.95 2.64 3.317(4) 128.1 1_655 yes
C19B H19D Cl1 0.98 2.96 3.658(4) 129.4 1_565 yes
C19B H19D Cl1 0.98 2.80 3.683(3) 150.8 2_756 yes
C19B H19E N1A 0.98 2.70 3.528(4) 142.5 1_665 yes
C19B H19F O1B 0.98 2.49 3.332(4) 143.5 1_655 yes
C1 H1A O2B 0.95 2.49 3.197(4) 131.3 . yes
C4 H4A O2B 0.95 2.55 3.490(4) 170.3 1_455 yes
C7 H7A O2B 0.95 2.62 3.532(4) 160.1 1_455 yes
C9 H9A O3A 0.95 2.45 3.302(4) 148.5 2_556 yes
C10 H10C O1A 0.95 2.58 3.179(4) 120.9 . yes
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
Zn1 O1A C1A O2A 8.5(3) . . . .
Zn1 O1A C1A C2A -168.8(3) . . . .
Zn1 O2A C1A O1A -10.6(3) . . . .
Zn1 O2A C1A C2A 166.8(2) . . . .
O1A C1A C2A C3A -56.3(4) . . . .
O2A C1A C2A C3A 126.3(3) . . . .
Zn1 C1A C2A C3A 163.0(7) . . . .
C1A C2A C3A C4A 112.0(4) . . . .
C1A C2A C3A C13A -70.1(4) . . . .
C13A C3A C4A N1A -1.2(3) . . . .
C2A C3A C4A N1A 177.0(3) . . . .
C13A C3A C4A C18A -174.9(3) . . . .
C2A C3A C4A C18A 3.2(6) . . . .
C5A N1A C4A C3A 177.9(3) . . . .
C12A N1A C4A C3A 1.8(3) . . . .
C5A N1A C4A C18A -7.9(5) . . . .
C12A N1A C4A C18A 175.9(3) . . . .
C12A N1A C5A O3A 150.4(3) . . . .
C4A N1A C5A O3A -24.9(5) . . . .
C12A N1A C5A C6A -32.9(5) . . . .
C4A N1A C5A C6A 151.8(3) . . . .
O3A C5A C6A C11A 138.5(3) . . . .
N1A C5A C6A C11A -38.2(5) . . . .
O3A C5A C6A C7A -32.8(5) . . . .
N1A C5A C6A C7A 150.5(3) . . . .
C11A C6A C7A C8A 1.4(5) . . . .
C5A C6A C7A C8A 173.1(3) . . . .
C6A C7A C8A C9A -1.3(5) . . . .
C7A C8A C9A C10A 0.2(5) . . . .
C7A C8A C9A Cl1 -178.9(2) . . . .
C8A C9A C10A C11A 0.8(5) . . . .
Cl1 C9A C10A C11A 179.9(2) . . . .
C9A C10A C11A C6A -0.8(5) . . . .
C7A C6A C11A C10A -0.3(5) . . . .
C5A C6A C11A C10A -171.5(3) . . . .
C5A N1A C12A C17A -2.2(5) . . . .
C4A N1A C12A C17A 173.7(3) . . . .
C5A N1A C12A C13A -177.6(3) . . . .
C4A N1A C12A C13A -1.7(3) . . . .
C17A C12A C13A C14A 3.6(5) . . . .
N1A C12A C13A C14A 179.6(3) . . . .
C17A C12A C13A C3A -175.1(3) . . . .
N1A C12A C13A C3A 1.0(3) . . . .
C4A C3A C13A C14A -178.3(3) . . . .
C2A C3A C13A C14A 3.4(5) . . . .
C4A C3A C13A C12A 0.1(3) . . . .
C2A C3A C13A C12A -178.1(3) . . . .
C12A C13A C14A C15A -1.5(5) . . . .
C3A C13A C14A C15A 176.8(3) . . . .
C13A C14A C15A O4A 179.8(3) . . . .
C13A C14A C15A C16A -1.0(5) . . . .
C19A O4A C15A C14A -179.6(3) . . . .
C19A O4A C15A C16A 1.3(5) . . . .
C14A C15A C16A C17A 1.4(5) . . . .
O4A C15A C16A C17A -179.4(3) . . . .
C15A C16A C17A C12A 0.6(5) . . . .
C13A C12A C17A C16A -3.0(5) . . . .
N1A C12A C17A C16A -177.9(3) . . . .
Zn1 O1B C1B O2B -17.3(4) . . . .
Zn1 O1B C1B C2B 159.30(19) . . . .
O2B C1B C2B C3B -31.3(4) . . . .
O1B C1B C2B C3B 152.0(3) . . . .
C1B C2B C3B C4B 90.2(4) . . . .
C1B C2B C3B C13B -90.4(4) . . . .
C13B C3B C4B N1B -2.9(4) . . . .
C2B C3B C4B N1B 176.6(3) . . . .
C13B C3B C4B C18B -178.7(3) . . . .
C2B C3B C4B C18B 0.8(6) . . . .
C5B N1B C4B C3B 176.0(3) . . . .
C12B N1B C4B C3B 3.1(4) . . . .
C5B N1B C4B C18B -7.9(5) . . . .
C12B N1B C4B C18B 179.2(3) . . . .
C4B N1B C5B O3B -31.7(5) . . . .
C12B N1B C5B O3B 139.8(3) . . . .
C4B N1B C5B C6B 145.9(3) . . . .
C12B N1B C5B C6B -42.6(5) . . . .
O3B C5B C6B C11B -25.8(5) . . . .
N1B C5B C6B C11B 156.6(3) . . . .
O3B C5B C6B C7B 148.2(3) . . . .
N1B C5B C6B C7B -29.3(5) . . . .
C11B C6B C7B C8B 0.3(5) . . . .
C5B C6B C7B C8B -173.7(3) . . . .
C6B C7B C8B C9B -1.4(5) . . . .
C7B C8B C9B C10B 1.5(6) . . . .
C7B C8B C9B Cl2 180.0(3) . . . .
C8B C9B C10B C11B -0.5(6) . . . .
Cl2 C9B C10B C11B -179.0(3) . . . .
C7B C6B C11B C10B 0.7(5) . . . .
C5B C6B C11B C10B 175.0(3) . . . .
C9B C10B C11B C6B -0.6(6) . . . .
C5B N1B C12B C17B -1.7(5) . . . .
C4B N1B C12B C17B 171.0(3) . . . .
C5B N1B C12B C13B -174.7(3) . . . .
C4B N1B C12B C13B -2.0(3) . . . .
C17B C12B C13B C14B 3.7(4) . . . .
N1B C12B C13B C14B 177.6(3) . . . .
C17B C12B C13B C3B -173.6(3) . . . .
N1B C12B C13B C3B 0.3(3) . . . .
C4B C3B C13B C14B -175.3(3) . . . .
C2B C3B C13B C14B 5.2(5) . . . .
C4B C3B C13B C12B 1.6(4) . . . .
C2B C3B C13B C12B -177.9(3) . . . .
C12B C13B C14B C15B -2.8(4) . . . .
C3B C13B C14B C15B 173.7(3) . . . .
C19B O4B C15B C14B 172.5(3) . . . .
C19B O4B C15B C16B -7.4(4) . . . .
C13B C14B C15B O4B -179.5(3) . . . .
C13B C14B C15B C16B 0.4(4) . . . .
O4B C15B C16B C17B -178.8(3) . . . .
C14B C15B C16B C17B 1.2(5) . . . .
C13B C12B C17B C16B -2.1(4) . . . .
N1B C12B C17B C16B -174.2(3) . . . .
C15B C16B C17B C12B -0.4(4) . . . .
C5 N1 C1 C2 -0.9(5) . . . .
Zn1 N1 C1 C2 -175.9(2) . . . .
N1 C1 C2 C3 0.1(5) . . . .
C1 C2 C3 C4 0.5(5) . . . .
C2 C3 C4 C5 -0.1(5) . . . .
C1 N1 C5 C4 1.3(4) . . . .
Zn1 N1 C5 C4 176.9(2) . . . .
C1 N1 C5 C6 -177.9(3) . . . .
Zn1 N1 C5 C6 -2.3(3) . . . .
C3 C4 C5 N1 -0.8(5) . . . .
C3 C4 C5 C6 178.4(3) . . . .
C10 N2 C6 C7 -1.3(4) . . . .
Zn1 N2 C6 C7 173.3(2) . . . .
C10 N2 C6 C5 179.4(3) . . . .
Zn1 N2 C6 C5 -6.1(3) . . . .
N1 C5 C6 N2 5.6(4) . . . .
C4 C5 C6 N2 -173.6(3) . . . .
N1 C5 C6 C7 -173.7(3) . . . .
C4 C5 C6 C7 7.1(5) . . . .
N2 C6 C7 C8 1.3(5) . . . .
C5 C6 C7 C8 -179.4(3) . . . .
C6 C7 C8 C9 -0.4(5) . . . .
C7 C8 C9 C10 -0.6(5) . . . .
C6 N2 C10 C9 0.2(5) . . . .
Zn1 N2 C10 C9 -173.6(2) . . . .
C8 C9 C10 N2 0.7(5) . . . .
