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#$Date: 2023-06-08 10:54:42 +0300 (Thu, 08 Jun 2023) $
#$Revision: 284405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107313.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_8107313
loop_
_publ_author_name
'Li, Jie'
'Yan, Biao'
'Li, Hongya'
_publ_section_title
;
 Crystal structure of
 dibromido-tetra((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ
 1 N)zinc(II), C60H68O4N12Br2Cl8Zn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1129
_journal_page_last               1131
_journal_paper_doi               10.1515/ncrs-2022-0409
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C60 H68 Br2 Cl8 N12 O4 Zn'
_chemical_formula_weight         1530.05
_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                92.280(3)
_cell_angle_beta                 97.441(2)
_cell_angle_gamma                107.862(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0149(13)
_cell_length_b                   13.671(2)
_cell_length_c                   15.168(2)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.42
_cell_volume                     1758.0(4)
_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 0.916
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10124
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0417
_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)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5015
_reflns_number_total             7338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0409_suppl.cif
_cod_data_source_block           02
_cod_database_code               8107313
_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   0.536
_shelx_estimated_absorpt_t_max   0.647
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
Zn Zn 0.000000 0.000000 0.500000 0.03388(14) Uani 1 2 d S . P . .
Br Br 0.24579(4) -0.01731(3) 0.61651(2) 0.04691(12) Uani 1 1 d . . . . .
Cl1 Cl 0.11145(11) -0.35660(8) 0.02380(7) 0.0680(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69040(15) -0.35700(10) -0.02233(9) 0.0991(4) Uani 1 1 d . . . . .
Cl3 Cl 0.62816(12) 0.52985(8) 0.24711(8) 0.0705(3) Uani 1 1 d . . . . .
Cl4 Cl 1.16357(10) 0.46568(8) 0.18232(7) 0.0660(3) Uani 1 1 d . . . . .
N1 N 0.0457(3) -0.09177(19) 0.39593(16) 0.0359(6) Uani 1 1 d . . . . .
N2 N 0.1527(3) -0.13447(19) 0.28551(16) 0.0348(6) Uani 1 1 d . . . . .
N3 N -0.0013(3) -0.1960(2) 0.26990(18) 0.0486(7) Uani 1 1 d . . . . .
N4 N 0.1558(3) 0.13737(19) 0.45635(17) 0.0362(6) Uani 1 1 d . . . . .
N5 N 0.3642(3) 0.23629(18) 0.40800(16) 0.0333(6) Uani 1 1 d . . . . .
N6 N 0.2424(3) 0.2682(2) 0.3709(2) 0.0521(8) Uani 1 1 d . . . . .
O1 O 0.4328(2) 0.03415(17) 0.27033(15) 0.0473(6) Uani 1 1 d . . . . .
H1A H 0.517860 0.027479 0.290229 0.071 Uiso 1 1 calc R U . . .
O2 O 0.6359(3) 0.18520(17) 0.49308(15) 0.0481(6) Uani 1 1 d . . . . .
H2A H 0.671088 0.148791 0.463030 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1774(3) -0.0746(2) 0.3600(2) 0.0381(7) Uani 1 1 d . . . . .
H1 H 0.273867 -0.026973 0.384089 0.046 Uiso 1 1 calc R U . . .
C2 C -0.0579(4) -0.1667(3) 0.3377(2) 0.0490(9) Uani 1 1 d . . . . .
H2 H -0.162590 -0.195567 0.345511 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2625(3) -0.1405(2) 0.22617(19) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.3596(4) -0.0396(2) 0.1960(2) 0.0383(7) Uani 1 1 d . . . . .
H4 H 0.443694 -0.053329 0.167634 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2681(4) 0.0103(3) 0.1280(2) 0.0534(9) Uani 1 1 d . . . . .
C6 C 0.3905(6) 0.0986(3) 0.0929(3) 0.0888(15) Uani 1 1 d . . . . .
H6A H 0.462362 0.071947 0.065944 0.133 Uiso 1 1 calc R U . . .
H6B H 0.338073 0.130637 0.049214 0.133 Uiso 1 1 calc R U . . .
H6C H 0.447664 0.148694 0.141408 0.133 Uiso 1 1 calc R U . . .
C7 C 0.1542(5) 0.0534(3) 0.1707(3) 0.0782(13) Uani 1 1 d . . . . .
H7A H 0.077203 -0.001679 0.192823 0.117 Uiso 1 1 calc R U . . .
H7B H 0.211729 0.103529 0.219125 0.117 Uiso 1 1 calc R U . . .
H7C H 0.102137 0.085471 0.126931 0.117 Uiso 1 1 calc R U . . .
C8 C 0.1792(6) -0.0696(3) 0.0501(3) 0.0924(15) Uani 1 1 d . . . . .
H8A H 0.252293 -0.095928 0.023998 0.139 Uiso 1 1 calc R U . . .
H8B H 0.101974 -0.125237 0.071457 0.139 Uiso 1 1 calc R U . . .
H8C H 0.127618 -0.037729 0.005910 0.139 Uiso 1 1 calc R U . . .
C9 C 0.2634(3) -0.2342(2) 0.19963(19) 0.0380(7) Uani 1 1 d . . . . .
H9 H 0.189647 -0.289862 0.218890 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3712(4) -0.2581(2) 0.1422(2) 0.0365(7) Uani 1 1 d . . . . .
C11 C 0.3129(4) -0.3181(2) 0.0620(2) 0.0432(8) Uani 1 1 d . . . . .
C12 C 0.4092(5) -0.3486(3) 0.0107(2) 0.0536(9) Uani 1 1 d . . . . .
H12 H 0.367502 -0.389056 -0.042874 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5682(5) -0.3177(3) 0.0409(3) 0.0559(10) Uani 1 1 d . . . . .
C14 C 0.6309(4) -0.2573(3) 0.1189(3) 0.0525(9) Uani 1 1 d . . . . .
H14 H 0.739151 -0.236036 0.137626 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5330(4) -0.2281(2) 0.1697(2) 0.0436(8) Uani 1 1 d . . . . .
H15 H 0.575832 -0.187614 0.223133 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3106(3) 0.1594(2) 0.4588(2) 0.0356(7) Uani 1 1 d . . . . .
H16 H 0.372532 0.126116 0.491296 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1224(4) 0.2070(3) 0.4028(2) 0.0498(9) Uani 1 1 d . . . . .
H17 H 0.020979 0.211088 0.389451 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5201(3) 0.2771(2) 0.3841(2) 0.0323(7) Uani 1 1 d . . . . .
C19 C 0.6561(3) 0.2819(2) 0.4552(2) 0.0367(7) Uani 1 1 d . . . . .
H19 H 0.750183 0.295626 0.425719 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6924(4) 0.3677(3) 0.5315(2) 0.0445(8) Uani 1 1 d . . . . .
C21 C 0.8522(4) 0.3724(4) 0.5848(3) 0.0746(12) Uani 1 1 d . . . . .
H21A H 0.843463 0.307746 0.609781 0.112 Uiso 1 1 calc R U . . .
H21B H 0.930840 0.385654 0.545937 0.112 Uiso 1 1 calc R U . . .
H21C H 0.881986 0.426668 0.632074 0.112 Uiso 1 1 calc R U . . .
C22 C 0.5674(4) 0.3454(3) 0.5946(2) 0.0643(11) Uani 1 1 d . . . . .
H22A H 0.559419 0.280618 0.619054 0.096 Uiso 1 1 calc R U . . .
H22B H 0.597466 0.399350 0.642205 0.096 Uiso 1 1 calc R U . . .
H22C H 0.467230 0.342474 0.562006 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7067(5) 0.4700(3) 0.4922(3) 0.0759(13) Uani 1 1 d . . . . .
H23A H 0.607172 0.467282 0.458923 0.114 Uiso 1 1 calc R U . . .
H23B H 0.736534 0.524256 0.539478 0.114 Uiso 1 1 calc R U . . .
H23C H 0.785389 0.483242 0.453341 0.114 Uiso 1 1 calc R U . . .
C24 C 0.5313(3) 0.3099(2) 0.3038(2) 0.0408(8) Uani 1 1 d . . . . .
H24 H 0.439440 0.309393 0.267666 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6826(3) 0.3475(2) 0.2679(2) 0.0374(7) Uani 1 1 d . . . . .
C26 C 0.7396(4) 0.4471(2) 0.2420(2) 0.0394(7) Uani 1 1 d . . . . .
C27 C 0.8854(4) 0.4839(3) 0.2134(2) 0.0437(8) Uani 1 1 d . . . . .
H27 H 0.921369 0.550897 0.196654 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9750(4) 0.4196(3) 0.2104(2) 0.0431(8) Uani 1 1 d . . . . .
C29 C 0.9195(4) 0.3183(3) 0.2302(2) 0.0492(9) Uani 1 1 d . . . . .
H29 H 0.978866 0.274125 0.224627 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7741(4) 0.2840(3) 0.2583(2) 0.0468(8) Uani 1 1 d . . . . .
H30 H 0.736135 0.215701 0.271336 0.056 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'
Br Br -0.2901 2.4595 '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
N1 Zn N1 180.0 . 2_556
N1 Zn N4 90.27(9) . .
N1 Zn N4 89.73(9) 2_556 .
N1 Zn N4 89.73(9) . 2_556
N1 Zn N4 90.27(9) 2_556 2_556
N4 Zn N4 180.0 . 2_556
N1 Zn Br 92.61(7) . .
N1 Zn Br 87.39(7) 2_556 .
N4 Zn Br 89.49(7) . .
N4 Zn Br 90.51(7) 2_556 .
N1 Zn Br 87.39(7) . 2_556
N1 Zn Br 92.61(7) 2_556 2_556
N4 Zn Br 90.51(7) . 2_556
N4 Zn Br 89.49(7) 2_556 2_556
Br Zn Br 180.0 . 2_556
C1 N1 C2 101.9(3) . .
C1 N1 Zn 127.8(2) . .
C2 N1 Zn 128.8(2) . .
C1 N2 N3 109.5(2) . .
C1 N2 C3 128.8(3) . .
N3 N2 C3 121.7(2) . .
C2 N3 N2 102.1(3) . .
C16 N4 C17 102.4(2) . .
C16 N4 Zn 126.0(2) . .
C17 N4 Zn 129.9(2) . .
C16 N5 N6 109.6(2) . .
C16 N5 C18 128.7(2) . .
N6 N5 C18 121.4(2) . .
C17 N6 N5 102.2(2) . .
C4 O1 H1A 109.5 . .
C19 O2 H2A 109.5 . .
N2 C1 N1 110.8(3) . .
N2 C1 H1 124.6 . .
N1 C1 H1 124.6 . .
N3 C2 N1 115.7(3) . .
N3 C2 H2 122.2 . .
N1 C2 H2 122.2 . .
C9 C3 N2 117.0(3) . .
C9 C3 C4 126.2(3) . .
N2 C3 C4 116.7(2) . .
O1 C4 C3 110.9(2) . .
O1 C4 C5 108.1(3) . .
C3 C4 C5 115.1(3) . .
O1 C4 H4 107.5 . .
C3 C4 H4 107.5 . .
C5 C4 H4 107.5 . .
C7 C5 C6 109.1(3) . .
C7 C5 C8 110.5(3) . .
C6 C5 C8 108.9(3) . .
C7 C5 C4 112.0(3) . .
C6 C5 C4 107.0(3) . .
C8 C5 C4 109.3(3) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
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 . .
C3 C9 C10 126.1(3) . .
C3 C9 H9 117.0 . .
C10 C9 H9 117.0 . .
C11 C10 C15 117.4(3) . .
C11 C10 C9 121.0(3) . .
C15 C10 C9 121.4(3) . .
C12 C11 C10 122.3(3) . .
C12 C11 Cl1 118.4(3) . .
C10 C11 Cl1 119.3(2) . .
C13 C12 C11 118.2(3) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C14 C13 C12 121.5(3) . .
C14 C13 Cl2 119.9(3) . .
C12 C13 Cl2 118.6(3) . .
C13 C14 C15 119.6(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C10 121.0(3) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
N4 C16 N5 110.2(3) . .
N4 C16 H16 124.9 . .
N5 C16 H16 124.9 . .
N6 C17 N4 115.6(3) . .
N6 C17 H17 122.2 . .
N4 C17 H17 122.2 . .
C24 C18 N5 117.6(3) . .
C24 C18 C19 125.9(3) . .
N5 C18 C19 116.5(2) . .
O2 C19 C18 111.7(2) . .
O2 C19 C20 108.7(2) . .
C18 C19 C20 115.3(3) . .
O2 C19 H19 106.9 . .
C18 C19 H19 106.9 . .
C20 C19 H19 106.9 . .
C23 C20 C21 109.3(3) . .
C23 C20 C22 110.3(3) . .
C21 C20 C22 108.8(3) . .
C23 C20 C19 109.3(3) . .
C21 C20 C19 106.3(3) . .
C22 C20 C19 112.7(3) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C24 C25 123.6(3) . .
C18 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C30 C25 C26 116.6(3) . .
C30 C25 C24 121.0(3) . .
C26 C25 C24 122.4(3) . .
C27 C26 C25 122.2(3) . .
C27 C26 Cl3 118.2(3) . .
C25 C26 Cl3 119.6(2) . .
C28 C27 C26 118.5(3) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C27 C28 C29 121.3(3) . .
C27 C28 Cl4 119.8(3) . .
C29 C28 Cl4 118.8(3) . .
C28 C29 C30 118.6(3) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C29 C30 C25 122.5(3) . .
C29 C30 H30 118.8 . .
C25 C30 H30 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.136(2) .
Zn N1 2.136(2) 2_556
Zn N4 2.159(2) .
Zn N4 2.159(2) 2_556
Zn Br 2.7257(4) .
Zn Br 2.7257(4) 2_556
Cl1 C11 1.740(3) .
Cl2 C13 1.738(3) .
Cl3 C26 1.734(3) .
Cl4 C28 1.737(3) .
N1 C1 1.330(3) .
N1 C2 1.352(4) .
N2 C1 1.321(4) .
N2 N3 1.369(3) .
N2 C3 1.439(3) .
N3 C2 1.307(4) .
N4 C16 1.329(3) .
N4 C17 1.352(4) .
N5 C16 1.335(3) .
N5 N6 1.366(3) .
N5 C18 1.444(3) .
N6 C17 1.310(4) .
O1 C4 1.425(4) .
O1 H1A 0.8200 .
O2 C19 1.432(3) .
O2 H2A 0.8200 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C9 1.330(4) .
C3 C4 1.513(4) .
C4 C5 1.547(4) .
C4 H4 0.9800 .
C5 C7 1.528(5) .
C5 C6 1.532(5) .
C5 C8 1.532(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.484(4) .
C9 H9 0.9300 .
C10 C11 1.385(4) .
C10 C15 1.390(4) .
C11 C12 1.380(4) .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 C14 1.364(5) .
C14 C15 1.379(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C24 1.321(4) .
C18 C19 1.507(4) .
C19 C20 1.544(4) .
C19 H19 0.9800 .
C20 C23 1.518(5) .
C20 C21 1.540(5) .
C20 C22 1.540(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.485(4) .
C24 H24 0.9300 .
C25 C30 1.382(4) .
C25 C26 1.393(4) .
C26 C27 1.389(4) .
C27 C28 1.367(4) .
C27 H27 0.9300 .
C28 C29 1.380(4) .
C29 C30 1.380(4) .
C29 H29 0.9300 .
C30 H30 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 Br 0.82 2.44 3.248(2) 166.4 2_656 yes
O2 H2A Br 0.82 2.48 3.290(2) 171.5 2_656 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
C1 N2 N3 C2 0.4(3) . . . .
C3 N2 N3 C2 179.9(3) . . . .
C16 N5 N6 C17 0.0(4) . . . .
C18 N5 N6 C17 174.1(3) . . . .
N3 N2 C1 N1 -0.7(4) . . . .
C3 N2 C1 N1 179.9(3) . . . .
C2 N1 C1 N2 0.6(3) . . . .
Zn N1 C1 N2 -166.71(19) . . . .
N2 N3 C2 N1 0.0(4) . . . .
C1 N1 C2 N3 -0.4(4) . . . .
Zn N1 C2 N3 166.8(2) . . . .
C1 N2 C3 C9 133.1(3) . . . .
N3 N2 C3 C9 -46.2(4) . . . .
C1 N2 C3 C4 -50.1(4) . . . .
N3 N2 C3 C4 130.5(3) . . . .
C9 C3 C4 O1 -133.1(3) . . . .
N2 C3 C4 O1 50.4(3) . . . .
C9 C3 C4 C5 103.8(4) . . . .
N2 C3 C4 C5 -72.6(3) . . . .
O1 C4 C5 C7 -53.6(4) . . . .
C3 C4 C5 C7 71.0(4) . . . .
O1 C4 C5 C6 65.9(3) . . . .
C3 C4 C5 C6 -169.5(3) . . . .
O1 C4 C5 C8 -176.3(3) . . . .
C3 C4 C5 C8 -51.7(4) . . . .
N2 C3 C9 C10 -177.1(3) . . . .
C4 C3 C9 C10 6.5(5) . . . .
C3 C9 C10 C11 -121.7(4) . . . .
C3 C9 C10 C15 63.2(4) . . . .
C15 C10 C11 C12 0.6(5) . . . .
C9 C10 C11 C12 -174.6(3) . . . .
C15 C10 C11 Cl1 -179.2(2) . . . .
C9 C10 C11 Cl1 5.5(4) . . . .
C10 C11 C12 C13 -0.1(5) . . . .
Cl1 C11 C12 C13 179.7(3) . . . .
C11 C12 C13 C14 -0.8(5) . . . .
C11 C12 C13 Cl2 179.2(3) . . . .
C12 C13 C14 C15 1.3(5) . . . .
Cl2 C13 C14 C15 -178.7(3) . . . .
C13 C14 C15 C10 -0.8(5) . . . .
C11 C10 C15 C14 -0.1(5) . . . .
C9 C10 C15 C14 175.1(3) . . . .
C17 N4 C16 N5 -1.2(3) . . . .
Zn N4 C16 N5 165.04(19) . . . .
N6 N5 C16 N4 0.8(4) . . . .
C18 N5 C16 N4 -172.8(3) . . . .
N5 N6 C17 N4 -0.8(4) . . . .
C16 N4 C17 N6 1.3(4) . . . .
Zn N4 C17 N6 -164.2(2) . . . .
C16 N5 C18 C24 145.2(3) . . . .
N6 N5 C18 C24 -27.8(4) . . . .
C16 N5 C18 C19 -37.0(4) . . . .
N6 N5 C18 C19 150.0(3) . . . .
C24 C18 C19 O2 -131.7(3) . . . .
N5 C18 C19 O2 50.8(3) . . . .
C24 C18 C19 C20 103.6(4) . . . .
N5 C18 C19 C20 -74.0(3) . . . .
O2 C19 C20 C23 -177.4(3) . . . .
C18 C19 C20 C23 -51.1(4) . . . .
O2 C19 C20 C21 64.7(3) . . . .
C18 C19 C20 C21 -168.9(3) . . . .
O2 C19 C20 C22 -54.4(3) . . . .
C18 C19 C20 C22 71.9(3) . . . .
N5 C18 C24 C25 -176.0(3) . . . .
C19 C18 C24 C25 6.5(5) . . . .
C18 C24 C25 C30 60.4(5) . . . .
C18 C24 C25 C26 -119.8(4) . . . .
C30 C25 C26 C27 -4.1(5) . . . .
C24 C25 C26 C27 176.1(3) . . . .
C30 C25 C26 Cl3 177.2(3) . . . .
C24 C25 C26 Cl3 -2.6(4) . . . .
C25 C26 C27 C28 0.3(5) . . . .
Cl3 C26 C27 C28 179.1(2) . . . .
C26 C27 C28 C29 3.7(5) . . . .
C26 C27 C28 Cl4 -175.6(2) . . . .
C27 C28 C29 C30 -3.7(5) . . . .
Cl4 C28 C29 C30 175.6(3) . . . .
C28 C29 C30 C25 -0.4(5) . . . .
C26 C25 C30 C29 4.1(5) . . . .
C24 C25 C30 C29 -176.1(3) . . . .
