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#$Date: 2022-09-16 12:11:03 +0300 (Fri, 16 Sep 2022) $
#$Revision: 277914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105779.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_8105779
loop_
_publ_author_name
'Pang, Haixia'
_publ_section_title
;
 Crystal structure of
 catena-poly[dibromido-{μ2-1,5-dimethyl-2-phenyl-4-((pyridin-4-ylmethylene)amino)-1,2-dihydro-3H-pyrazol-3-one-κ2
 N:O}zinc(II)], C34H32Br4N8O2Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              559
_journal_page_last               561
_journal_paper_doi               10.1515/ncrs-2018-0559
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C34 H32 Br4 N8 O2 Zn2'
_chemical_formula_weight         1035.05
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.129(3)
_cell_angle_beta                 99.587(3)
_cell_angle_gamma                114.972(3)
_cell_formula_units_Z            2
_cell_length_a                   11.441(2)
_cell_length_b                   13.422(2)
_cell_length_c                   14.370(3)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.45
_cell_volume                     1884.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 [2]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008) [3]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BrukerAPEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21243
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.398
_diffrn_reflns_theta_min         1.504
_exptl_absorpt_coefficient_mu    5.555
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         11170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0510
_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)+(0.0851P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5513
_reflns_number_total             11170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0559_suppl.cif
_cod_data_source_block           mo
_cod_original_cell_volume        1885.0(6)
_cod_database_code               8105779
_shelx_shelxl_version_number     2014/7
_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   0.490
_shelx_estimated_absorpt_t_max   0.555
_publcif_funding_html
;
;
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 0.24662(7) 0.80319(5) 1.55400(5) 0.03551(17) Uani 1 1 d . . . . .
Zn2 Zn 0.27432(6) 0.29887(5) 1.06519(5) 0.03443(17) Uani 1 1 d . . . . .
Br1 Br 0.44189(7) 0.97422(6) 1.64234(6) 0.0688(2) Uani 1 1 d . . . . .
Br2 Br 0.08477(7) 0.70204(6) 1.62802(5) 0.0550(2) Uani 1 1 d . . . . .
Br3 Br 0.34975(8) 0.49227(6) 1.06948(6) 0.0573(2) Uani 1 1 d . . . . .
Br4 Br 0.07811(6) 0.20852(7) 1.11444(5) 0.0561(2) Uani 1 1 d . . . . .
C1 C 0.4311(6) 0.7385(5) 1.4676(4) 0.0419(14) Uani 1 1 d . . . . .
H1 H 0.4888 0.8168 1.4959 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4752(6) 0.6723(5) 1.4145(4) 0.0454(15) Uani 1 1 d . . . . .
H2 H 0.5596 0.7063 1.4041 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3945(6) 0.5550(5) 1.3763(4) 0.0362(13) Uani 1 1 d . . . . .
C4 C 0.2667(6) 0.5094(5) 1.3862(5) 0.0493(16) Uani 1 1 d . . . . .
H4 H 0.2066 0.4319 1.3564 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2278(6) 0.5827(5) 1.4426(5) 0.0457(15) Uani 1 1 d . . . . .
H5 H 0.1435 0.5511 1.4535 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4381(6) 0.4801(5) 1.3189(4) 0.0410(14) Uani 1 1 d . . . . .
H6 H 0.3766 0.4052 1.2812 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6110(6) 0.4594(5) 1.2675(4) 0.0392(13) Uani 1 1 d . . . . .
C8 C 0.5426(5) 0.3554(5) 1.1867(4) 0.0316(12) Uani 1 1 d . . . . .
C9 C 0.7476(6) 0.4997(5) 1.2782(4) 0.0444(15) Uani 1 1 d . . . . .
C10 C 0.8590(7) 0.6046(6) 1.3506(5) 0.0595(19) Uani 1 1 d . . . . .
H10A H 0.9417 0.6016 1.3529 0.089 Uiso 1 1 calc R U . . .
H10B H 0.8437 0.6100 1.4147 0.089 Uiso 1 1 calc R U . . .
H10C H 0.8642 0.6708 1.3315 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8880(6) 0.4443(7) 1.1849(5) 0.0585(19) Uani 1 1 d . . . . .
H11A H 0.9571 0.5216 1.2182 0.088 Uiso 1 1 calc R U . . .
H11B H 0.8722 0.4309 1.1148 0.088 Uiso 1 1 calc R U . . .
H11C H 0.9158 0.3913 1.2042 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6263(6) 0.2467(5) 1.0768(4) 0.0377(13) Uani 1 1 d . . . . .
C13 C 0.6811(7) 0.1787(6) 1.0920(5) 0.0540(17) Uani 1 1 d . . . . .
H13 H 0.7284 0.1886 1.1553 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6665(9) 0.0937(7) 1.0130(8) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.7066 0.0474 1.0221 0.099 Uiso 1 1 calc R U . . .
C15 C 0.5942(9) 0.0778(8) 0.9224(7) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.5815 0.0180 0.8699 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5406(7) 0.1457(6) 0.9062(5) 0.0591(19) Uani 1 1 d . . . . .
H16 H 0.4916 0.1331 0.8427 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5567(6) 0.2347(5) 0.9825(4) 0.0445(15) Uani 1 1 d . . . . .
H17 H 0.5227 0.2846 0.9716 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2824(6) 0.2671(5) 0.8552(5) 0.0437(14) Uani 1 1 d . . . . .
H18 H 0.3305 0.3470 0.8779 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2582(6) 0.2146(5) 0.7588(4) 0.0394(13) Uani 1 1 d . . . . .
H19 H 0.2869 0.2580 0.7162 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1891(5) 0.0934(5) 0.7230(4) 0.0344(12) Uani 1 1 d . . . . .
C21 C 0.1473(6) 0.0354(5) 0.7908(4) 0.0381(13) Uani 1 1 d . . . . .
H21 H 0.1018 -0.0446 0.7711 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1734(6) 0.0965(5) 0.8886(4) 0.0358(12) Uani 1 1 d . . . . .
H22 H 0.1425 0.0562 0.9327 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1627(6) 0.0337(5) 0.6192(5) 0.0435(14) Uani 1 1 d . . . . .
H23 H 0.1238 -0.0461 0.5985 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1831(5) 0.0354(5) 0.4613(4) 0.0312(11) Uani 1 1 d . . . . .
C25 C 0.1666(5) -0.0773(5) 0.4190(4) 0.0344(12) Uani 1 1 d . . . . .
C26 C 0.1967(5) 0.0913(5) 0.3885(4) 0.0360(12) Uani 1 1 d . . . . .
C27 C 0.2180(7) 0.2083(5) 0.3944(5) 0.0548(17) Uani 1 1 d . . . . .
H27A H 0.3034 0.2521 0.3839 0.082 Uiso 1 1 calc R U . . .
H27B H 0.2165 0.2442 0.4585 0.082 Uiso 1 1 calc R U . . .
H27C H 0.1480 0.2051 0.3448 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2412(8) 0.0548(6) 0.2262(5) 0.063(2) Uani 1 1 d . . . . .
H28A H 0.1968 -0.0090 0.1671 0.094 Uiso 1 1 calc R U . . .
H28B H 0.3358 0.0791 0.2431 0.094 Uiso 1 1 calc R U . . .
H28C H 0.2259 0.1173 0.2156 0.094 Uiso 1 1 calc R U . . .
C29 C 0.1597(6) -0.1775(5) 0.2483(4) 0.0337(12) Uani 1 1 d . . . . .
C30 C 0.0645(6) -0.2202(6) 0.1585(5) 0.0482(15) Uani 1 1 d . . . . .
H30 H 0.0080 -0.1882 0.1452 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0553(7) -0.3110(6) 0.0894(5) 0.0554(18) Uani 1 1 d . . . . .
H31 H -0.0068 -0.3400 0.0277 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1373(6) -0.3597(5) 0.1105(4) 0.0448(15) Uani 1 1 d . . . . .
H32 H 0.1285 -0.4225 0.0633 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2308(6) -0.3174(5) 0.1991(5) 0.0430(14) Uani 1 1 d . . . . .
H33 H 0.2862 -0.3504 0.2126 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2427(5) -0.2247(5) 0.2692(4) 0.0342(12) Uani 1 1 d . . . . .
H34 H 0.3066 -0.1945 0.3301 0.041 Uiso 1 1 calc R U . . .
N1 N 0.3078(4) 0.6949(4) 1.4804(3) 0.0348(10) Uani 1 1 d . . . . .
N2 N 0.5617(5) 0.5202(4) 1.3222(4) 0.0432(12) Uani 1 1 d . . . . .
N3 N 0.7649(5) 0.4275(4) 1.2112(4) 0.0414(12) Uani 1 1 d . . . . .
N4 N 0.6419(4) 0.3394(4) 1.1564(3) 0.0372(11) Uani 1 1 d . . . . .
N5 N 0.2403(4) 0.2096(4) 0.9204(3) 0.0321(10) Uani 1 1 d . . . . .
N6 N 0.1920(5) 0.0893(4) 0.5574(3) 0.0408(12) Uani 1 1 d . . . . .
N7 N 0.1889(5) 0.0203(4) 0.3055(4) 0.0372(11) Uani 1 1 d . . . . .
N8 N 0.1746(5) -0.0809(4) 0.3246(3) 0.0357(11) Uani 1 1 d . . . . .
O8 O 0.4182(3) 0.2838(3) 1.1497(3) 0.0359(9) Uani 1 1 d . . . . .
O9 O 0.1437(4) -0.1625(3) 0.4502(3) 0.0377(9) Uani 1 1 d . . . . .
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'
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
O9 Zn1 N1 106.07(17) 1_566 .
O9 Zn1 Br1 107.60(12) 1_566 .
N1 Zn1 Br1 106.31(13) . .
O9 Zn1 Br2 103.42(12) 1_566 .
N1 Zn1 Br2 109.54(13) . .
Br1 Zn1 Br2 122.81(4) . .
O8 Zn2 N5 108.10(17) . .
O8 Zn2 Br3 109.54(11) . .
N5 Zn2 Br3 106.13(13) . .
O8 Zn2 Br4 106.98(11) . .
N5 Zn2 Br4 108.30(13) . .
Br3 Zn2 Br4 117.48(4) . .
N1 C1 C2 122.5(6) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 120.0(6) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 118.1(5) . .
C4 C3 C6 119.8(5) . .
C2 C3 C6 121.9(5) . .
C3 C4 C5 118.7(6) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.0(5) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
N2 C6 C3 118.5(5) . .
N2 C6 H6 120.7 . .
C3 C6 H6 120.7 . .
N2 C7 C9 122.4(5) . .
N2 C7 C8 130.7(5) . .
C9 C7 C8 106.6(5) . .
O8 C8 N4 123.1(5) . .
O8 C8 C7 131.5(5) . .
N4 C8 C7 105.2(4) . .
N3 C9 C7 109.1(5) . .
N3 C9 C10 123.6(6) . .
C7 C9 C10 127.3(6) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 121.5(6) . .
C13 C12 N4 121.6(6) . .
C17 C12 N4 116.8(5) . .
C12 C13 C14 119.2(7) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 119.8(8) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C14 121.5(8) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 120.7(7) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C16 C17 C12 117.2(7) . .
C16 C17 H17 121.4 . .
C12 C17 H17 121.4 . .
N5 C18 C19 123.3(6) . .
N5 C18 H18 118.4 . .
C19 C18 H18 118.4 . .
C18 C19 C20 119.7(5) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 116.5(5) . .
C21 C20 C23 122.5(5) . .
C19 C20 C23 121.1(5) . .
C20 C21 C22 120.2(5) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
N5 C22 C21 122.0(5) . .
N5 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
N6 C23 C20 120.8(5) . .
N6 C23 H23 119.6 . .
C20 C23 H23 119.6 . .
C26 C24 N6 122.3(5) . .
C26 C24 C25 107.6(5) . .
N6 C24 C25 130.0(5) . .
O9 C25 N8 121.7(5) . .
O9 C25 C24 133.4(5) . .
N8 C25 C24 104.8(4) . .
N7 C26 C24 108.9(5) . .
N7 C26 C27 121.9(5) . .
C24 C26 C27 129.2(5) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 121.4(5) . .
C34 C29 N8 117.7(5) . .
C30 C29 N8 120.9(5) . .
C31 C30 C29 118.3(6) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
C30 C31 C32 120.5(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 121.0(6) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 119.3(6) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C29 C34 C33 119.6(5) . .
C29 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C5 N1 C1 118.3(5) . .
C5 N1 Zn1 122.1(4) . .
C1 N1 Zn1 119.6(4) . .
C6 N2 C7 122.9(5) . .
C9 N3 N4 108.7(5) . .
C9 N3 C11 128.0(5) . .
N4 N3 C11 122.5(5) . .
C8 N4 N3 110.3(4) . .
C8 N4 C12 127.4(5) . .
N3 N4 C12 122.3(4) . .
C22 N5 C18 118.4(5) . .
C22 N5 Zn2 121.4(4) . .
C18 N5 Zn2 120.2(4) . .
C23 N6 C24 121.6(5) . .
C26 N7 N8 108.0(4) . .
C26 N7 C28 125.6(5) . .
N8 N7 C28 121.7(5) . .
C25 N8 N7 110.6(4) . .
C25 N8 C29 127.5(5) . .
N7 N8 C29 121.7(4) . .
C8 O8 Zn2 129.4(4) . .
C25 O9 Zn1 134.8(4) . 1_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.990(4) 1_566
Zn1 N1 2.057(5) .
Zn1 Br1 2.3394(10) .
Zn1 Br2 2.3441(9) .
Zn2 O8 1.985(4) .
Zn2 N5 2.072(4) .
Zn2 Br3 2.3486(10) .
Zn2 Br4 2.3607(9) .
C1 N1 1.340(7) .
C1 C2 1.369(8) .
C1 H1 0.9300 .
C2 C3 1.379(8) .
C2 H2 0.9300 .
C3 C4 1.371(8) .
C3 C6 1.477(8) .
C4 C5 1.415(9) .
C4 H4 0.9300 .
C5 N1 1.326(7) .
C5 H5 0.9300 .
C6 N2 1.272(7) .
C6 H6 0.9300 .
C7 N2 1.374(7) .
C7 C9 1.390(8) .
C7 C8 1.435(7) .
C8 O8 1.276(6) .
C8 N4 1.364(7) .
C9 N3 1.331(8) .
C9 C10 1.472(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N3 1.456(8) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.337(8) .
C12 C17 1.395(8) .
C12 N4 1.443(7) .
C13 C14 1.377(11) .
C13 H13 0.9300 .
C14 C15 1.345(13) .
C14 H14 0.9300 .
C15 C16 1.330(12) .
C15 H15 0.9300 .
C16 C17 1.380(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N5 1.349(7) .
C18 C19 1.351(8) .
C18 H18 0.9300 .
C19 C20 1.411(8) .
C19 H19 0.9300 .
C20 C21 1.386(7) .
C20 C23 1.463(8) .
C21 C22 1.395(7) .
C21 H21 0.9300 .
C22 N5 1.316(7) .
C22 H22 0.9300 .
C23 N6 1.266(7) .
C23 H23 0.9300 .
C24 C26 1.393(7) .
C24 N6 1.395(6) .
C24 C25 1.435(7) .
C25 O9 1.249(6) .
C25 N8 1.368(7) .
C26 N7 1.339(7) .
C26 C27 1.466(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N7 1.438(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C34 1.371(8) .
C29 C30 1.379(8) .
C29 N8 1.454(7) .
C30 C31 1.368(9) .
C30 H30 0.9300 .
C31 C32 1.379(9) .
C31 H31 0.9300 .
C32 C33 1.358(8) .
C32 H32 0.9300 .
C33 C34 1.381(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
N3 N4 1.366(6) .
N7 N8 1.385(6) .
O9 Zn1 1.990(4) 1_544
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
C34 H34 Br1 0.93 3.03 3.538(6) 116.2 2_667
C28 H28C Br4 0.96 2.84 3.722(7) 152.4 1_554
C23 H23 O9 0.93 2.49 3.122(7) 125.4 .
C18 H18 Br3 0.93 2.97 3.585(6) 125.4 .
C17 H17 Br3 0.93 2.95 3.625(6) 130.3 2_667
C13 H13 Br2 0.93 3.13 4.028(7) 163.2 2_668
C11 H11C Br2 0.96 2.92 3.669(7) 135.3 2_668
C6 H6 O8 0.93 2.49 3.121(7) 124.9 .
C5 H5 Br2 0.93 3.11 3.765(6) 128.8 2_568
C4 H4 Br2 0.93 3.12 3.759(6) 127.4 2_568
C1 H1 Br1 0.93 2.97 3.581(6) 125.0 .
C23 H23 O9 0.93 2.49 3.122(7) 125.4 .
C18 H18 Br3 0.93 2.97 3.585(6) 125.4 .
C6 H6 O8 0.93 2.49 3.121(7) 124.9 .
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
N1 C1 C2 C3 -3.6(10) . . . .
C1 C2 C3 C4 5.3(9) . . . .
C1 C2 C3 C6 -179.7(6) . . . .
C2 C3 C4 C5 -5.7(9) . . . .
C6 C3 C4 C5 179.2(6) . . . .
C3 C4 C5 N1 4.6(10) . . . .
C4 C3 C6 N2 -170.3(6) . . . .
C2 C3 C6 N2 14.8(9) . . . .
N2 C7 C8 O8 -8.8(11) . . . .
C9 C7 C8 O8 177.1(6) . . . .
N2 C7 C8 N4 175.5(6) . . . .
C9 C7 C8 N4 1.4(6) . . . .
N2 C7 C9 N3 -175.4(6) . . . .
C8 C7 C9 N3 -0.7(7) . . . .
N2 C7 C9 C10 4.5(10) . . . .
C8 C7 C9 C10 179.3(6) . . . .
C17 C12 C13 C14 -1.1(10) . . . .
N4 C12 C13 C14 -178.0(6) . . . .
C12 C13 C14 C15 -2.1(12) . . . .
C13 C14 C15 C16 2.9(14) . . . .
C14 C15 C16 C17 -0.5(13) . . . .
C15 C16 C17 C12 -2.6(10) . . . .
C13 C12 C17 C16 3.4(9) . . . .
N4 C12 C17 C16 -179.5(5) . . . .
N5 C18 C19 C20 -2.0(9) . . . .
C18 C19 C20 C21 1.3(8) . . . .
C18 C19 C20 C23 -179.2(5) . . . .
C19 C20 C21 C22 0.4(8) . . . .
C23 C20 C21 C22 -179.0(5) . . . .
C20 C21 C22 N5 -1.7(9) . . . .
C21 C20 C23 N6 173.9(6) . . . .
C19 C20 C23 N6 -5.5(9) . . . .
C26 C24 C25 O9 -175.5(6) . . . .
N6 C24 C25 O9 7.5(11) . . . .
C26 C24 C25 N8 1.5(6) . . . .
N6 C24 C25 N8 -175.5(5) . . . .
N6 C24 C26 N7 177.6(5) . . . .
C25 C24 C26 N7 0.3(6) . . . .
N6 C24 C26 C27 -1.7(9) . . . .
C25 C24 C26 C27 -179.0(6) . . . .
C34 C29 C30 C31 -0.7(9) . . . .
N8 C29 C30 C31 179.8(6) . . . .
C29 C30 C31 C32 1.5(10) . . . .
C30 C31 C32 C33 -1.5(10) . . . .
C31 C32 C33 C34 0.5(9) . . . .
C30 C29 C34 C33 -0.3(9) . . . .
N8 C29 C34 C33 179.3(5) . . . .
C32 C33 C34 C29 0.3(9) . . . .
C4 C5 N1 C1 -2.8(9) . . . .
C4 C5 N1 Zn1 175.6(5) . . . .
C2 C1 N1 C5 2.2(9) . . . .
C2 C1 N1 Zn1 -176.2(5) . . . .
C3 C6 N2 C7 -176.6(5) . . . .
C9 C7 N2 C6 -174.0(6) . . . .
C8 C7 N2 C6 12.7(10) . . . .
C7 C9 N3 N4 -0.3(7) . . . .
C10 C9 N3 N4 179.7(6) . . . .
C7 C9 N3 C11 169.3(6) . . . .
C10 C9 N3 C11 -10.7(10) . . . .
O8 C8 N4 N3 -177.7(5) . . . .
C7 C8 N4 N3 -1.6(6) . . . .
O8 C8 N4 C12 3.9(9) . . . .
C7 C8 N4 C12 -179.9(5) . . . .
C9 N3 N4 C8 1.2(6) . . . .
C11 N3 N4 C8 -169.0(6) . . . .
C9 N3 N4 C12 179.7(5) . . . .
C11 N3 N4 C12 9.4(8) . . . .
C13 C12 N4 C8 -122.5(7) . . . .
C17 C12 N4 C8 60.4(8) . . . .
C13 C12 N4 N3 59.3(8) . . . .
C17 C12 N4 N3 -117.8(6) . . . .
C21 C22 N5 C18 1.2(8) . . . .
C21 C22 N5 Zn2 178.7(4) . . . .
C19 C18 N5 C22 0.7(9) . . . .
C19 C18 N5 Zn2 -176.9(5) . . . .
C20 C23 N6 C24 171.9(5) . . . .
C26 C24 N6 C23 170.8(6) . . . .
C25 C24 N6 C23 -12.6(9) . . . .
C24 C26 N7 N8 -1.9(6) . . . .
C27 C26 N7 N8 177.4(5) . . . .
C24 C26 N7 C28 -157.8(6) . . . .
C27 C26 N7 C28 21.5(9) . . . .
O9 C25 N8 N7 174.7(5) . . . .
C24 C25 N8 N7 -2.7(6) . . . .
O9 C25 N8 C29 -0.3(9) . . . .
C24 C25 N8 C29 -177.7(5) . . . .
C26 N7 N8 C25 3.0(6) . . . .
C28 N7 N8 C25 160.0(6) . . . .
C26 N7 N8 C29 178.3(5) . . . .
C28 N7 N8 C29 -24.7(8) . . . .
C34 C29 N8 C25 -56.4(8) . . . .
C30 C29 N8 C25 123.1(6) . . . .
C34 C29 N8 N7 129.1(5) . . . .
C30 C29 N8 N7 -51.4(8) . . . .
N4 C8 O8 Zn2 -110.6(5) . . . .
C7 C8 O8 Zn2 74.4(7) . . . .
N8 C25 O9 Zn1 115.4(5) . . . 1_544
C24 C25 O9 Zn1 -68.1(9) . . . 1_544
