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#$Date: 2023-06-08 10:43:56 +0300 (Thu, 08 Jun 2023) $
#$Revision: 284402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107310.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_8107310
loop_
_publ_author_name
'Li, Jie'
'Yan, Biao'
'Li, Hongya'
_publ_section_title
;
 Crystal structure of
 dichlorido-tetra((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ1
 N)zinc(II), C60H68O4N12Cl10Zn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1121
_journal_page_last               1123
_journal_paper_doi               10.1515/ncrs-2022-0384
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C60 H68 Cl10 N12 O4 Zn'
_chemical_formula_weight         1441.13
_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                91.085(5)
_cell_angle_beta                 98.609(4)
_cell_angle_gamma                106.874(5)
_cell_formula_units_Z            1
_cell_length_a                   8.816(2)
_cell_length_b                   13.688(4)
_cell_length_c                   15.169(4)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.60
_cell_volume                     1728.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.907
_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_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9820
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0615
_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)+(0.0805P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4307
_reflns_number_total             7193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0384_suppl.cif
_cod_data_source_block           04
_cod_database_code               8107310
_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_min   0.771
_shelx_estimated_absorpt_t_max   0.857
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
C1 C 0.3095(5) 0.1584(3) -0.0399(3) 0.0385(9) Uani 1 1 d . . . . .
H1 H 0.373805 0.124130 -0.007348 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1174(5) 0.2066(3) -0.0967(3) 0.0545(12) Uani 1 1 d . . . . .
H2 H 0.012935 0.210183 -0.110855 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5203(5) 0.2766(3) -0.1148(3) 0.0355(9) Uani 1 1 d . . . . .
C4 C 0.6603(5) 0.2802(3) -0.0436(3) 0.0382(9) Uani 1 1 d . . . . .
H4 H 0.755427 0.294546 -0.072950 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6968(5) 0.3632(3) 0.0323(3) 0.0480(11) Uani 1 1 d . . . . .
C6 C 0.8594(6) 0.3671(5) 0.0868(3) 0.0790(17) Uani 1 1 d . . . . .
H6A H 0.853424 0.301705 0.110415 0.118 Uiso 1 1 calc R U . . .
H6B H 0.940459 0.383417 0.049163 0.118 Uiso 1 1 calc R U . . .
H6C H 0.886359 0.418524 0.135207 0.118 Uiso 1 1 calc R U . . .
C7 C 0.5709(6) 0.3416(4) 0.0951(3) 0.0643(14) Uani 1 1 d . . . . .
H7A H 0.601260 0.395185 0.141844 0.096 Uiso 1 1 calc R U . . .
H7B H 0.467976 0.338972 0.061865 0.096 Uiso 1 1 calc R U . . .
H7C H 0.564858 0.277318 0.120726 0.096 Uiso 1 1 calc R U . . .
C8 C 0.7082(8) 0.4663(4) -0.0084(4) 0.0804(18) Uani 1 1 d . . . . .
H8A H 0.606201 0.463880 -0.042668 0.121 Uiso 1 1 calc R U . . .
H8B H 0.737068 0.519541 0.038538 0.121 Uiso 1 1 calc R U . . .
H8C H 0.788471 0.480063 -0.046634 0.121 Uiso 1 1 calc R U . . .
C9 C 0.5296(5) 0.3114(3) -0.1958(3) 0.0394(9) Uani 1 1 d . . . . .
H9 H 0.435022 0.311765 -0.232150 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6809(5) 0.3491(3) -0.2307(2) 0.0377(9) Uani 1 1 d . . . . .
C11 C 0.7349(5) 0.4485(3) -0.2572(3) 0.0404(10) Uani 1 1 d . . . . .
C12 C 0.8831(5) 0.4860(3) -0.2856(3) 0.0463(11) Uani 1 1 d . . . . .
H12 H 0.917546 0.553146 -0.301742 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9762(5) 0.4232(3) -0.2894(3) 0.0440(10) Uani 1 1 d . . . . .
C14 C 0.9242(5) 0.3218(4) -0.2693(3) 0.0490(11) Uani 1 1 d . . . . .
H14 H 0.986614 0.278295 -0.274730 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7786(5) 0.2874(3) -0.2413(3) 0.0470(11) Uani 1 1 d . . . . .
H15 H 0.742807 0.219060 -0.228620 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1778(5) 0.0716(3) 0.1402(3) 0.0408(10) Uani 1 1 d . . . . .
H16 H -0.276896 0.027587 0.114134 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0628(5) 0.1546(4) 0.1669(3) 0.0532(12) Uani 1 1 d . . . . .
H17 H 0.170283 0.179519 0.160419 0.064 Uiso 1 1 calc R U . . .
C18 C -0.2635(5) 0.1365(3) 0.2736(2) 0.0357(9) Uani 1 1 d . . . . .
C19 C -0.3688(5) 0.0373(3) 0.3015(3) 0.0411(10) Uani 1 1 d . . . . .
H19 H -0.453724 0.053206 0.328616 0.049 Uiso 1 1 calc R U . . .
C20 C -0.2806(6) -0.0175(3) 0.3701(3) 0.0550(12) Uani 1 1 d . . . . .
C21 C -0.4128(8) -0.1043(4) 0.4023(4) 0.0880(19) Uani 1 1 d . . . . .
H21A H -0.485407 -0.075649 0.427395 0.132 Uiso 1 1 calc R U . . .
H21B H -0.364086 -0.139631 0.446952 0.132 Uiso 1 1 calc R U . . .
H21C H -0.470834 -0.151538 0.352649 0.132 Uiso 1 1 calc R U . . .
C22 C -0.1670(7) -0.0629(4) 0.3309(4) 0.0804(17) Uani 1 1 d . . . . .
H22A H -0.118775 -0.098463 0.375444 0.121 Uiso 1 1 calc R U . . .
H22B H -0.084582 -0.009207 0.311037 0.121 Uiso 1 1 calc R U . . .
H22C H -0.225095 -0.109905 0.281056 0.121 Uiso 1 1 calc R U . . .
C23 C -0.1926(8) 0.0581(4) 0.4499(3) 0.0831(19) Uani 1 1 d . . . . .
H23A H -0.110398 0.112572 0.430892 0.125 Uiso 1 1 calc R U . . .
H23B H -0.144591 0.023316 0.495299 0.125 Uiso 1 1 calc R U . . .
H23C H -0.267600 0.085783 0.473599 0.125 Uiso 1 1 calc R U . . .
C24 C -0.2577(5) 0.2303(3) 0.3020(2) 0.0417(10) Uani 1 1 d . . . . .
H24 H -0.180027 0.284269 0.283518 0.050 Uiso 1 1 calc R U . . .
C25 C -0.3616(5) 0.2572(3) 0.3597(3) 0.0410(10) Uani 1 1 d . . . . .
C26 C -0.2962(5) 0.3157(3) 0.4403(3) 0.0480(11) Uani 1 1 d . . . . .
C27 C -0.3903(7) 0.3485(3) 0.4918(3) 0.0584(13) Uani 1 1 d . . . . .
H27 H -0.344315 0.387879 0.544966 0.070 Uiso 1 1 calc R U . . .
C28 C -0.5523(6) 0.3221(4) 0.4635(3) 0.0564(12) Uani 1 1 d . . . . .
C29 C -0.6224(6) 0.2630(3) 0.3853(3) 0.0539(12) Uani 1 1 d . . . . .
H29 H -0.733012 0.243995 0.367139 0.065 Uiso 1 1 calc R U . . .
C30 C -0.5256(5) 0.2330(3) 0.3353(3) 0.0487(11) Uani 1 1 d . . . . .
H30 H -0.572831 0.194226 0.281937 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl -0.24077(13) 0.02300(8) -0.10474(7) 0.0482(3) Uani 1 1 d . . . . .
Cl2 Cl 0.61992(16) 0.53033(10) -0.25017(10) 0.0696(4) Uani 1 1 d . . . . .
Cl3 Cl 1.16608(14) 0.47010(11) -0.31778(8) 0.0666(4) Uani 1 1 d . . . . .
Cl4 Cl -0.09040(16) 0.34804(10) 0.47578(8) 0.0685(4) Uani 1 1 d . . . . .
Cl5 Cl -0.6682(2) 0.36489(13) 0.52899(11) 0.0929(5) Uani 1 1 d . . . . .
N1 N 0.1551(4) 0.1376(2) -0.0416(2) 0.0381(8) Uani 1 1 d . . . . .
N2 N 0.3638(4) 0.2358(2) -0.0911(2) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.2363(4) 0.2675(3) -0.1285(3) 0.0550(10) Uani 1 1 d . . . . .
N4 N -0.0454(4) 0.0858(3) 0.1074(2) 0.0406(8) Uani 1 1 d . . . . .
N5 N -0.1522(4) 0.1287(2) 0.2163(2) 0.0383(8) Uani 1 1 d . . . . .
N6 N 0.0069(4) 0.1841(3) 0.2345(2) 0.0569(10) Uani 1 1 d . . . . .
O1 O 0.6440(4) 0.1836(2) -0.00531(19) 0.0490(7) Uani 1 1 d . . . . .
H1A H 0.674505 0.146608 -0.037272 0.074 Uiso 1 1 calc R U . . .
O2 O -0.4437(3) -0.0320(2) 0.22619(19) 0.0493(8) Uani 1 1 d . . . . .
H2A H -0.526311 -0.019933 0.203496 0.074 Uiso 1 1 calc R U . . .
Zn Zn 0.000000 0.000000 0.000000 0.03525(19) Uani 1 2 d S . P . .
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
N4 Zn N4 180.0 . 2
N4 Zn N1 90.32(12) . .
N4 Zn N1 89.68(12) 2 .
N4 Zn N1 89.68(12) . 2
N4 Zn N1 90.32(12) 2 2
N1 Zn N1 180.0 . 2
N4 Zn Cl1 88.31(9) . 2
N4 Zn Cl1 91.69(9) 2 2
N1 Zn Cl1 89.12(9) . 2
N1 Zn Cl1 90.88(9) 2 2
N4 Zn Cl1 91.69(9) . .
N4 Zn Cl1 88.31(9) 2 .
N1 Zn Cl1 90.88(9) . .
N1 Zn Cl1 89.12(9) 2 .
Cl1 Zn Cl1 180.0 2 .
C1 N1 C2 102.3(3) . .
C1 N1 Zn 126.0(3) . .
C2 N1 Zn 129.3(3) . .
C2 N3 N2 102.4(3) . .
C1 N2 N3 108.2(3) . .
C1 N2 C3 129.8(3) . .
N3 N2 C3 121.7(3) . .
C16 N5 N6 108.8(3) . .
C16 N5 C18 129.2(3) . .
N6 N5 C18 122.1(3) . .
C16 N4 C17 103.1(3) . .
C16 N4 Zn 128.4(3) . .
C17 N4 Zn 127.5(3) . .
N6 C17 N4 115.4(4) . .
N6 C17 H17 122.3 . .
N4 C17 H17 122.3 . .
C4 O1 H1A 109.5 . .
C19 O2 H2A 109.5 . .
C10 C11 C12 122.1(4) . .
C10 C11 Cl2 119.4(3) . .
C12 C11 Cl2 118.4(3) . .
C13 C12 C11 119.0(4) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 121.4(4) . .
C12 C13 Cl3 120.0(3) . .
C14 C13 Cl3 118.6(4) . .
C15 C14 C13 118.1(4) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C14 C15 C10 123.6(4) . .
C14 C15 H15 118.2 . .
C10 C15 H15 118.2 . .
C15 C10 C11 115.6(4) . .
C15 C10 C9 122.2(4) . .
C11 C10 C9 122.2(4) . .
C3 C9 C10 123.5(4) . .
C3 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C9 C3 N2 117.9(3) . .
C9 C3 C4 125.8(4) . .
N2 C3 C4 116.3(3) . .
O1 C4 C3 111.9(3) . .
O1 C4 C5 108.5(3) . .
C3 C4 C5 115.7(3) . .
O1 C4 H4 106.7 . .
C3 C4 H4 106.7 . .
C5 C4 H4 106.7 . .
C6 C5 C4 107.1(4) . .
C6 C5 C8 109.5(4) . .
C4 C5 C8 108.8(4) . .
C6 C5 C7 108.4(4) . .
C4 C5 C7 113.2(3) . .
C8 C5 C7 109.8(4) . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C6 H6C 109.5 . .
C5 C6 H6A 109.5 . .
H6C C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6C C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C7 H7A 109.5 . .
H7B C7 H7A 109.5 . .
H7C C7 H7A 109.5 . .
N1 C1 N2 111.3(4) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
N3 C2 N1 115.8(4) . .
N3 C2 H2 122.1 . .
N1 C2 H2 122.1 . .
N4 C16 N5 110.8(4) . .
N4 C16 H16 124.6 . .
N5 C16 H16 124.6 . .
C17 N6 N5 101.9(3) . .
C20 C21 H21A 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
H21C C21 H21B 109.5 . .
C20 C22 H22C 109.5 . .
C20 C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
C20 C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
H22B C22 H22A 109.5 . .
C20 C23 H23C 109.5 . .
C20 C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
C20 C23 H23A 109.5 . .
H23C C23 H23A 109.5 . .
H23B C23 H23A 109.5 . .
C22 C20 C23 111.2(5) . .
C22 C20 C19 112.8(4) . .
C23 C20 C19 108.7(4) . .
C22 C20 C21 109.3(5) . .
C23 C20 C21 108.5(4) . .
C19 C20 C21 106.1(4) . .
O2 C19 C18 110.8(3) . .
O2 C19 C20 108.2(3) . .
C18 C19 C20 114.5(4) . .
O2 C19 H19 107.7 . .
C18 C19 H19 107.7 . .
C20 C19 H19 107.7 . .
C24 C18 N5 116.8(4) . .
C24 C18 C19 126.0(4) . .
N5 C18 C19 117.0(3) . .
C18 C24 C25 126.6(4) . .
C18 C24 H24 116.7 . .
C25 C24 H24 116.7 . .
C30 C25 C26 116.2(4) . .
C30 C25 C24 122.6(4) . .
C26 C25 C24 121.0(4) . .
C29 C30 C25 123.4(4) . .
C29 C30 H30 118.3 . .
C25 C30 H30 118.3 . .
C30 C29 C28 118.4(5) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
C27 C28 C29 121.2(4) . .
C27 C28 Cl5 118.1(4) . .
C29 C28 Cl5 120.7(4) . .
C28 C27 C26 118.9(4) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C27 C26 C25 121.9(4) . .
C27 C26 Cl4 119.4(4) . .
C25 C26 Cl4 118.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N4 2.143(3) .
Zn N4 2.143(3) 2
Zn N1 2.151(3) .
Zn N1 2.151(3) 2
Zn Cl1 2.5546(11) 2
Zn Cl1 2.5546(11) .
Cl2 C11 1.727(4) .
Cl3 C13 1.732(4) .
Cl4 C26 1.735(5) .
Cl5 C28 1.733(5) .
N1 C1 1.304(5) .
N1 C2 1.352(5) .
N3 C2 1.299(5) .
N3 N2 1.370(5) .
N2 C1 1.342(4) .
N2 C3 1.433(5) .
N5 C16 1.334(5) .
N5 N6 1.370(5) .
N5 C18 1.429(5) .
N4 C16 1.301(5) .
N4 C17 1.340(5) .
C17 N6 1.308(5) .
C17 H17 0.9300 .
O1 C4 1.432(4) .
O1 H1A 0.8200 .
O2 C19 1.418(4) .
O2 H2A 0.8200 .
C11 C10 1.393(5) .
C11 C12 1.394(6) .
C12 C13 1.356(6) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C14 C15 1.368(6) .
C14 H14 0.9300 .
C15 C10 1.392(6) .
C15 H15 0.9300 .
C10 C9 1.466(5) .
C9 C3 1.330(5) .
C9 H9 0.9300 .
C3 C4 1.502(5) .
C4 C5 1.531(6) .
C4 H4 0.9800 .
C5 C6 1.531(6) .
C5 C8 1.533(6) .
C5 C7 1.538(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C6 H6C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C7 H7A 0.9600 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C16 H16 0.9300 .
C21 C20 1.548(7) .
C21 H21A 0.9600 .
C21 H21C 0.9600 .
C21 H21B 0.9600 .
C22 C20 1.507(7) .
C22 H22C 0.9600 .
C22 H22B 0.9600 .
C22 H22A 0.9600 .
C23 C20 1.531(6) .
C23 H23C 0.9600 .
C23 H23B 0.9600 .
C23 H23A 0.9600 .
C20 C19 1.542(6) .
C19 C18 1.514(5) .
C19 H19 0.9800 .
C18 C24 1.330(5) .
C24 C25 1.472(6) .
C24 H24 0.9300 .
C25 C30 1.376(6) .
C25 C26 1.397(5) .
C30 C29 1.363(6) .
C30 H30 0.9300 .
C29 C28 1.377(6) .
C29 H29 0.9300 .
C28 C27 1.366(7) .
C27 C26 1.377(6) .
C27 H27 0.9300 .
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
O1 H1A Cl1 0.82 2.32 3.125(3) 169.2 1_655 yes
O2 H2A Cl1 0.82 2.34 3.133(3) 162.1 2_455 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
C2 N3 N2 C1 -0.1(5) . . . .
C2 N3 N2 C3 174.1(4) . . . .
C16 N4 C17 N6 0.0(5) . . . .
Zn N4 C17 N6 -169.3(3) . . . .
C10 C11 C12 C13 1.4(6) . . . .
Cl2 C11 C12 C13 178.5(3) . . . .
C11 C12 C13 C14 2.7(6) . . . .
C11 C12 C13 Cl3 -175.9(3) . . . .
C12 C13 C14 C15 -3.0(6) . . . .
Cl3 C13 C14 C15 175.7(3) . . . .
C13 C14 C15 C10 -0.9(6) . . . .
C14 C15 C10 C11 4.7(6) . . . .
C14 C15 C10 C9 -176.5(4) . . . .
C12 C11 C10 C15 -4.9(6) . . . .
Cl2 C11 C10 C15 178.0(3) . . . .
C12 C11 C10 C9 176.3(4) . . . .
Cl2 C11 C10 C9 -0.8(5) . . . .
C15 C10 C9 C3 60.8(6) . . . .
C11 C10 C9 C3 -120.5(5) . . . .
C10 C9 C3 N2 -176.0(3) . . . .
C10 C9 C3 C4 6.8(6) . . . .
C1 N2 C3 C9 145.6(4) . . . .
N3 N2 C3 C9 -27.3(5) . . . .
C1 N2 C3 C4 -37.0(5) . . . .
N3 N2 C3 C4 150.1(4) . . . .
C9 C3 C4 O1 -131.8(4) . . . .
N2 C3 C4 O1 51.0(4) . . . .
C9 C3 C4 C5 103.2(5) . . . .
N2 C3 C4 C5 -74.0(4) . . . .
O1 C4 C5 C6 63.8(4) . . . .
C3 C4 C5 C6 -169.5(4) . . . .
O1 C4 C5 C8 -177.9(4) . . . .
C3 C4 C5 C8 -51.2(5) . . . .
O1 C4 C5 C7 -55.6(5) . . . .
C3 C4 C5 C7 71.1(5) . . . .
C2 N1 C1 N2 -0.1(4) . . . .
Zn N1 C1 N2 163.5(2) . . . .
N3 N2 C1 N1 0.1(5) . . . .
C3 N2 C1 N1 -173.5(3) . . . .
N2 N3 C2 N1 0.0(5) . . . .
C1 N1 C2 N3 0.0(5) . . . .
Zn N1 C2 N3 -162.8(3) . . . .
C17 N4 C16 N5 -0.1(5) . . . .
Zn N4 C16 N5 169.1(3) . . . .
N6 N5 C16 N4 0.2(5) . . . .
C18 N5 C16 N4 179.9(4) . . . .
N4 C17 N6 N5 0.1(5) . . . .
C16 N5 N6 C17 -0.1(5) . . . .
C18 N5 N6 C17 -179.9(4) . . . .
C22 C20 C19 O2 53.6(5) . . . .
C23 C20 C19 O2 177.4(4) . . . .
C21 C20 C19 O2 -66.1(5) . . . .
C22 C20 C19 C18 -70.6(5) . . . .
C23 C20 C19 C18 53.2(5) . . . .
C21 C20 C19 C18 169.8(4) . . . .
C16 N5 C18 C24 -134.0(4) . . . .
N6 N5 C18 C24 45.7(5) . . . .
C16 N5 C18 C19 50.2(5) . . . .
N6 N5 C18 C19 -130.1(4) . . . .
O2 C19 C18 C24 134.7(4) . . . .
C20 C19 C18 C24 -102.6(5) . . . .
O2 C19 C18 N5 -50.0(4) . . . .
C20 C19 C18 N5 72.7(4) . . . .
N5 C18 C24 C25 178.8(4) . . . .
C19 C18 C24 C25 -5.8(7) . . . .
C18 C24 C25 C30 -61.2(6) . . . .
C18 C24 C25 C26 123.4(5) . . . .
C26 C25 C30 C29 -0.1(7) . . . .
C24 C25 C30 C29 -175.7(4) . . . .
C25 C30 C29 C28 1.3(7) . . . .
C30 C29 C28 C27 -1.5(7) . . . .
C30 C29 C28 Cl5 178.7(4) . . . .
C29 C28 C27 C26 0.6(7) . . . .
Cl5 C28 C27 C26 -179.6(4) . . . .
C28 C27 C26 C25 0.6(7) . . . .
C28 C27 C26 Cl4 -179.6(4) . . . .
C30 C25 C26 C27 -0.8(6) . . . .
C24 C25 C26 C27 174.8(4) . . . .
C30 C25 C26 Cl4 179.4(3) . . . .
C24 C25 C26 Cl4 -5.0(5) . . . .
