#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213918
loop_
_publ_author_name
'Naser Eltaher Eltayeb'
'Siang Guan Teoh'
'Jeannie Bee-Jan Teh'
'Hoong-Kun Fun'
'Kamarulazizi Ibrahim'
_publ_section_title
{4,4'-Dibromo-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ⁴O,O',N,N'}(pyridine-{κN})zinc(II)
_journal_coeditor_code           NG2268
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1764
_journal_page_last               m1765
_journal_paper_doi               10.1107/S160053680702380X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C20 H12 Br2 N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C25 H17 Br2 N3 O2 Zn'
_chemical_formula_sum            'C25 H17 Br2 N3 O2 Zn'
_chemical_formula_weight         616.61
_chemical_name_common
;
Pyridine[2,2'-{1,2-phenylenebis(nitrilomethylylidene)}
bis(4-bromophenol)]zinc(II)
;
_chemical_name_systematic
κ⁴O,O',N,N'}(pyridine-\kN)zinc(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.989(2)
_cell_angle_beta                 94.233(2)
_cell_angle_gamma                103.566(2)
_cell_formula_units_Z            4
_cell_length_a                   8.0236(2)
_cell_length_b                   12.7930(3)
_cell_length_c                   22.4773(7)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.91
_cell_volume                     2233.49(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEX II CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.3187
_exptl_absorpt_correction_T_min  0.2128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+2.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                6908
_reflns_number_total             7830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2233.49(10)
_cod_database_code               2213918
_cod_database_fobs_code          2213918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Br Br1A -0.07547(5) -0.23450(2) 0.726142(16) 0.03649(9) Uani d . 1
Br Br2A 0.60641(4) 0.81989(2) 1.039570(13) 0.02463(8) Uani d . 1
Zn Zn1A 0.07733(4) 0.30831(2) 0.885341(14) 0.01721(8) Uani d . 1
O O1A 0.1376(2) 0.22931(15) 0.81676(9) 0.0202(4) Uani d . 1
O O2A 0.2470(2) 0.44360(15) 0.87258(9) 0.0213(4) Uani d . 1
N N1A -0.0375(3) 0.15936(18) 0.91996(11) 0.0193(5) Uani d . 1
N N2A 0.0960(3) 0.34958(18) 0.97641(10) 0.0176(5) Uani d . 1
C C1A -0.0541(3) 0.0659(2) 0.89351(13) 0.0202(6) Uani d . 1
H H1AA -0.1003 0.0060 0.9145 0.024 Uiso calc R 1
C C2A -0.0075(4) 0.0465(2) 0.83453(13) 0.0204(6) Uani d . 1
C C3A -0.0542(4) -0.0613(2) 0.81136(14) 0.0229(6) Uani d . 1
H H3AA -0.1146 -0.1146 0.8340 0.027 Uiso calc R 1
C C4A -0.0119(4) -0.0883(2) 0.75623(14) 0.0258(7) Uani d . 1
C C5A 0.0815(4) -0.0104(2) 0.72177(14) 0.0260(7) Uani d . 1
H H5AA 0.1104 -0.0297 0.6843 0.031 Uiso calc R 1
C C6A 0.1305(4) 0.0944(2) 0.74322(14) 0.0236(6) Uani d . 1
H H6AA 0.1946 0.1453 0.7201 0.028 Uiso calc R 1
C C7A 0.0868(3) 0.1283(2) 0.79977(13) 0.0190(6) Uani d . 1
N N3A -0.1462(3) 0.34966(19) 0.85053(10) 0.0198(5) Uani d . 1
C C8A -0.2992(4) 0.2786(3) 0.84481(13) 0.0249(6) Uani d . 1
H H8AA -0.3060 0.2099 0.8581 0.030 Uiso calc R 1
C C9A -0.4477(4) 0.3031(3) 0.81993(15) 0.0336(8) Uani d . 1
H H9AA -0.5520 0.2518 0.8163 0.040 Uiso calc R 1
C C10A -0.4367(5) 0.4056(3) 0.80067(15) 0.0374(8) Uani d . 1
H H10A -0.5343 0.4246 0.7840 0.045 Uiso calc R 1
C C11A -0.2805(5) 0.4794(3) 0.80621(15) 0.0346(8) Uani d . 1
H H11A -0.2709 0.5488 0.7934 0.042 Uiso calc R 1
C C12A -0.1382(4) 0.4486(2) 0.83108(13) 0.0254(6) Uani d . 1
H H12A -0.0325 0.4984 0.8345 0.030 Uiso calc R 1
C C13A 0.3222(3) 0.5223(2) 0.91086(13) 0.0192(6) Uani d . 1
C C14A 0.4374(4) 0.6135(2) 0.89022(13) 0.0219(6) Uani d . 1
H H14A 0.4575 0.6143 0.8500 0.026 Uiso calc R 1
C C15A 0.5198(4) 0.7000(2) 0.92751(14) 0.0224(6) Uani d . 1
H H15A 0.5939 0.7586 0.9126 0.027 Uiso calc R 1
C C16A 0.4917(4) 0.6997(2) 0.98794(13) 0.0201(6) Uani d . 1
C C17A 0.3854(4) 0.6139(2) 1.01044(13) 0.0204(6) Uani d . 1
H H17A 0.3701 0.6145 1.0511 0.024 Uiso calc R 1
C C18A 0.2982(4) 0.5240(2) 0.97296(13) 0.0187(6) Uani d . 1
C C19A 0.1925(3) 0.4375(2) 1.00225(13) 0.0189(6) Uani d . 1
H H19A 0.1935 0.4454 1.0436 0.023 Uiso calc R 1
C C20A -0.0057(3) 0.2711(2) 1.00963(13) 0.0197(6) Uani d . 1
C C21A -0.0413(4) 0.2875(2) 1.06881(13) 0.0219(6) Uani d . 1
H H21A 0.0078 0.3531 1.0894 0.026 Uiso calc R 1
C C22A -0.1484(4) 0.2073(2) 1.09675(14) 0.0244(6) Uani d . 1
H H22A -0.1692 0.2186 1.1363 0.029 Uiso calc R 1
C C23A -0.2255(4) 0.1100(2) 1.06643(14) 0.0248(6) Uani d . 1
H H23A -0.2994 0.0568 1.0854 0.030 Uiso calc R 1
C C24A -0.1926(4) 0.0921(2) 1.00808(14) 0.0226(6) Uani d . 1
H H24A -0.2453 0.0268 0.9877 0.027 Uiso calc R 1
C C25A -0.0808(4) 0.1710(2) 0.97943(13) 0.0199(6) Uani d . 1
Br Br1B 0.53308(4) 1.14490(3) 0.211994(15) 0.03487(9) Uani d . 1
Br Br2B 0.45592(4) 0.33200(2) 0.645408(13) 0.02358(8) Uani d . 1
Zn Zn1B 0.24696(4) 0.75184(2) 0.446619(14) 0.01731(8) Uani d . 1
O O1B 0.3972(2) 0.89302(15) 0.43195(9) 0.0201(4) Uani d . 1
O O2B 0.3728(3) 0.72934(15) 0.52202(9) 0.0233(4) Uani d . 1
N N1B 0.1589(3) 0.73430(18) 0.35485(10) 0.0177(5) Uani d . 1
N N2B 0.1568(3) 0.58417(18) 0.43259(10) 0.0170(5) Uani d . 1
C C1B 0.2168(3) 0.7995(2) 0.31420(13) 0.0189(6) Uani d . 1
H H1BA 0.1782 0.7780 0.2746 0.023 Uiso calc R 1
C C2B 0.3358(4) 0.9026(2) 0.32548(13) 0.0208(6) Uani d . 1
C C3B 0.3734(4) 0.9643(2) 0.27532(14) 0.0231(6) Uani d . 1
H H3BA 0.3212 0.9373 0.2378 0.028 Uiso calc R 1
C C4B 0.4852(4) 1.0630(2) 0.28103(14) 0.0247(6) Uani d . 1
C C5B 0.5651(4) 1.1055(2) 0.33632(14) 0.0252(7) Uani d . 1
H H5BA 0.6399 1.1734 0.3397 0.030 Uiso calc R 1
C C6B 0.5338(4) 1.0474(2) 0.38584(14) 0.0228(6) Uani d . 1
H H6BA 0.5893 1.0766 0.4225 0.027 Uiso calc R 1
C C7B 0.4187(3) 0.9434(2) 0.38308(13) 0.0193(6) Uani d . 1
N N3B 0.0443(3) 0.80924(18) 0.47850(11) 0.0201(5) Uani d . 1
C C8B -0.0598(4) 0.8468(2) 0.44046(14) 0.0248(6) Uani d . 1
H H8BA -0.0402 0.8455 0.4002 0.030 Uiso calc R 1
C C9B -0.1952(4) 0.8876(3) 0.45728(16) 0.0320(7) Uani d . 1
H H9BA -0.2648 0.9130 0.4291 0.038 Uiso calc R 1
C C10B -0.2245(4) 0.8898(3) 0.51684(16) 0.0351(8) Uani d . 1
H H10B -0.3150 0.9162 0.5297 0.042 Uiso calc R 1
C C11B -0.1174(4) 0.8521(3) 0.55712(16) 0.0342(8) Uani d . 1
H H11B -0.1343 0.8531 0.5976 0.041 Uiso calc R 1
C C12B 0.0156(4) 0.8128(2) 0.53650(14) 0.0255(6) Uani d . 1
H H12B 0.0878 0.7879 0.5639 0.031 Uiso calc R 1
C C13B 0.3927(3) 0.6409(2) 0.54518(13) 0.0185(6) Uani d . 1
C C14B 0.5050(4) 0.6473(2) 0.59747(13) 0.0219(6) Uani d . 1
H H14B 0.5679 0.7147 0.6127 0.026 Uiso calc R 1
C C15B 0.5248(4) 0.5578(2) 0.62670(13) 0.0217(6) Uani d . 1
H H15B 0.5987 0.5652 0.6613 0.026 Uiso calc R 1
C C16B 0.4331(4) 0.4556(2) 0.60417(13) 0.0205(6) Uani d . 1
C C17B 0.3296(3) 0.4439(2) 0.55211(13) 0.0197(6) Uani d . 1
H H17B 0.2740 0.3753 0.5365 0.024 Uiso calc R 1
C C18B 0.3060(3) 0.5350(2) 0.52170(13) 0.0183(6) Uani d . 1
C C19B 0.1991(3) 0.5127(2) 0.46679(13) 0.0184(6) Uani d . 1
H H19B 0.1558 0.4407 0.4544 0.022 Uiso calc R 1
C C20B 0.0504(3) 0.5518(2) 0.37908(12) 0.0179(6) Uani d . 1
C C21B -0.0534(4) 0.4481(2) 0.36509(13) 0.0193(6) Uani d . 1
H H21B -0.0529 0.3941 0.3917 0.023 Uiso calc R 1
C C22B -0.1560(4) 0.4257(2) 0.31207(13) 0.0211(6) Uani d . 1
H H22B -0.2226 0.3564 0.3026 0.025 Uiso calc R 1
C C23B -0.1601(4) 0.5065(2) 0.27283(13) 0.0209(6) Uani d . 1
H H23B -0.2306 0.4911 0.2374 0.025 Uiso calc R 1
C C24B -0.0604(4) 0.6096(2) 0.28590(13) 0.0207(6) Uani d . 1
H H24B -0.0657 0.6637 0.2597 0.025 Uiso calc R 1
C C25B 0.0479(3) 0.6323(2) 0.33832(13) 0.0176(6) Uani d . 1
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'
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_publ_flag
O1A Zn1A O2A 94.05(8) y
O1A Zn1A N2A 151.54(8) y
O2A Zn1A N2A 90.27(9) y
O1A Zn1A N3A 102.03(8) y
O2A Zn1A N3A 99.03(9) y
N2A Zn1A N3A 105.04(9) y
O1A Zn1A N1A 89.02(9) y
O2A Zn1A N1A 160.97(9) y
N2A Zn1A N1A 78.44(9) y
N3A Zn1A N1A 98.68(9) y
C7A O1A Zn1A 129.87(18) ?
C13A O2A Zn1A 129.37(19) ?
C1A N1A C25A 121.8(2) ?
C1A N1A Zn1A 125.4(2) ?
C25A N1A Zn1A 112.53(17) ?
C19A N2A C20A 121.2(2) ?
C19A N2A Zn1A 125.0(2) ?
C20A N2A Zn1A 113.81(18) ?
N1A C1A C2A 125.6(3) ?
N1A C1A H1AA 117.2 ?
C2A C1A H1AA 117.2 ?
C3A C2A C7A 119.4(3) ?
C3A C2A C1A 116.5(3) ?
C7A C2A C1A 124.1(3) ?
C4A C3A C2A 120.9(3) ?
C4A C3A H3AA 119.6 ?
C2A C3A H3AA 119.6 ?
C3A C4A C5A 120.8(3) ?
C3A C4A Br1A 120.1(2) ?
C5A C4A Br1A 119.2(2) ?
C6A C5A C4A 119.8(3) ?
C6A C5A H5AA 120.1 ?
C4A C5A H5AA 120.1 ?
C5A C6A C7A 122.2(3) ?
C5A C6A H6AA 118.9 ?
C7A C6A H6AA 118.9 ?
O1A C7A C6A 118.4(3) ?
O1A C7A C2A 124.7(3) ?
C6A C7A C2A 116.9(3) ?
C8A N3A C12A 117.9(3) ?
C8A N3A Zn1A 121.9(2) ?
C12A N3A Zn1A 120.1(2) ?
N3A C8A C9A 122.9(3) ?
N3A C8A H8AA 118.5 ?
C9A C8A H8AA 118.5 ?
C10A C9A C8A 118.1(3) ?
C10A C9A H9AA 120.9 ?
C8A C9A H9AA 120.9 ?
C11A C10A C9A 119.6(3) ?
C11A C10A H10A 120.2 ?
C9A C10A H10A 120.2 ?
C10A C11A C12A 118.7(3) ?
C10A C11A H11A 120.6 ?
C12A C11A H11A 120.6 ?
N3A C12A C11A 122.6(3) ?
N3A C12A H12A 118.7 ?
C11A C12A H12A 118.7 ?
O2A C13A C18A 124.5(3) ?
O2A C13A C14A 118.8(3) ?
C18A C13A C14A 116.7(3) ?
C15A C14A C13A 122.3(3) ?
C15A C14A H14A 118.8 ?
C13A C14A H14A 118.8 ?
C14A C15A C16A 119.5(3) ?
C14A C15A H15A 120.3 ?
C16A C15A H15A 120.3 ?
C17A C16A C15A 120.8(3) ?
C17A C16A Br2A 119.8(2) ?
C15A C16A Br2A 119.4(2) ?
C16A C17A C18A 120.8(3) ?
C16A C17A H17A 119.6 ?
C18A C17A H17A 119.6 ?
C17A C18A C13A 119.8(3) ?
C17A C18A C19A 115.6(3) ?
C13A C18A C19A 124.6(3) ?
N2A C19A C18A 126.1(3) ?
N2A C19A H19A 117.0 ?
C18A C19A H19A 117.0 ?
C21A C20A C25A 118.7(3) ?
C21A C20A N2A 124.7(3) ?
C25A C20A N2A 116.5(3) ?
C22A C21A C20A 120.5(3) ?
C22A C21A H21A 119.7 ?
C20A C21A H21A 119.7 ?
C21A C22A C23A 120.6(3) ?
C21A C22A H22A 119.7 ?
C23A C22A H22A 119.7 ?
C24A C23A C22A 119.9(3) ?
C24A C23A H23A 120.0 ?
C22A C23A H23A 120.0 ?
C23A C24A C25A 120.5(3) ?
C23A C24A H24A 119.8 ?
C25A C24A H24A 119.8 ?
C24A C25A C20A 119.7(3) ?
C24A C25A N1A 124.5(3) ?
C20A C25A N1A 115.8(3) ?
O2B Zn1B O1B 96.53(8) y
O2B Zn1B N3B 101.28(9) y
O1B Zn1B N3B 97.35(8) y
O2B Zn1B N2B 89.32(8) y
O1B Zn1B N2B 153.76(8) y
N3B Zn1B N2B 106.58(9) y
O2B Zn1B N1B 159.18(8) y
O1B Zn1B N1B 88.92(8) y
N3B Zn1B N1B 97.91(9) y
N2B Zn1B N1B 77.45(9) y
C7B O1B Zn1B 130.36(18) ?
C13B O2B Zn1B 130.36(18) ?
C1B N1B C25B 120.2(2) ?
C1B N1B Zn1B 125.86(19) ?
C25B N1B Zn1B 113.05(18) ?
C19B N2B C20B 120.5(2) ?
C19B N2B Zn1B 125.38(19) ?
C20B N2B Zn1B 113.97(17) ?
N1B C1B C2B 125.1(3) ?
N1B C1B H1BA 117.4 ?
C2B C1B H1BA 117.4 ?
C3B C2B C7B 119.5(3) ?
C3B C2B C1B 116.1(3) ?
C7B C2B C1B 124.3(3) ?
C4B C3B C2B 120.9(3) ?
C4B C3B H3BA 119.6 ?
C2B C3B H3BA 119.6 ?
C3B C4B C5B 120.9(3) ?
C3B C4B Br1B 119.8(2) ?
C5B C4B Br1B 119.3(2) ?
C6B C5B C4B 119.9(3) ?
C6B C5B H5BA 120.0 ?
C4B C5B H5BA 120.0 ?
C5B C6B C7B 122.1(3) ?
C5B C6B H6BA 118.9 ?
C7B C6B H6BA 118.9 ?
O1B C7B C6B 118.4(3) ?
O1B C7B C2B 125.0(3) ?
C6B C7B C2B 116.6(3) ?
C8B N3B C12B 117.4(3) ?
C8B N3B Zn1B 119.6(2) ?
C12B N3B Zn1B 123.0(2) ?
N3B C8B C9B 123.8(3) ?
N3B C8B H8BA 118.1 ?
C9B C8B H8BA 118.1 ?
C10B C9B C8B 118.3(3) ?
C10B C9B H9BA 120.9 ?
C8B C9B H9BA 120.9 ?
C9B C10B C11B 118.9(3) ?
C9B C10B H10B 120.6 ?
C11B C10B H10B 120.6 ?
C10B C11B C12B 119.1(3) ?
C10B C11B H11B 120.4 ?
C12B C11B H11B 120.4 ?
N3B C12B C11B 122.5(3) ?
N3B C12B H12B 118.7 ?
C11B C12B H12B 118.7 ?
O2B C13B C14B 119.2(2) ?
O2B C13B C18B 124.3(2) ?
C14B C13B C18B 116.5(3) ?
C15B C14B C13B 122.6(3) ?
C15B C14B H14B 118.7 ?
C13B C14B H14B 118.7 ?
C14B C15B C16B 119.6(3) ?
C14B C15B H15B 120.2 ?
C16B C15B H15B 120.2 ?
C17B C16B C15B 120.5(3) ?
C17B C16B Br2B 119.7(2) ?
C15B C16B Br2B 119.8(2) ?
C16B C17B C18B 120.7(3) ?
C16B C17B H17B 119.6 ?
C18B C17B H17B 119.6 ?
C17B C18B C19B 115.7(2) ?
C17B C18B C13B 119.9(3) ?
C19B C18B C13B 124.3(3) ?
N2B C19B C18B 125.9(3) ?
N2B C19B H19B 117.1 ?
C18B C19B H19B 117.1 ?
C21B C20B C25B 119.0(3) ?
C21B C20B N2B 125.0(3) ?
C25B C20B N2B 115.9(2) ?
C22B C21B C20B 120.4(3) ?
C22B C21B H21B 119.8 ?
C20B C21B H21B 119.8 ?
C21B C22B C23B 120.1(3) ?
C21B C22B H22B 120.0 ?
C23B C22B H22B 120.0 ?
C24B C23B C22B 120.7(3) ?
C24B C23B H23B 119.7 ?
C22B C23B H23B 119.7 ?
C23B C24B C25B 119.8(3) ?
C23B C24B H24B 120.1 ?
C25B C24B H24B 120.1 ?
C24B C25B C20B 120.1(3) ?
C24B C25B N1B 124.1(3) ?
C20B C25B N1B 115.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C4A 1.905(3) ?
Br2A C16A 1.901(3) ?
Zn1A O1A 1.9656(19) y
Zn1A O2A 1.979(2) y
Zn1A N2A 2.082(2) y
Zn1A N3A 2.092(2) y
Zn1A N1A 2.114(2) y
O1A C7A 1.296(3) ?
O2A C13A 1.302(3) ?
N1A C1A 1.290(4) ?
N1A C25A 1.417(4) ?
N2A C19A 1.297(4) ?
N2A C20A 1.410(4) ?
C1A C2A 1.433(4) ?
C1A H1AA 0.9300 ?
C2A C3A 1.412(4) ?
C2A C7A 1.432(4) ?
C3A C4A 1.363(4) ?
C3A H3AA 0.9300 ?
C4A C5A 1.395(5) ?
C5A C6A 1.364(4) ?
C5A H5AA 0.9300 ?
C6A C7A 1.423(4) ?
C6A H6AA 0.9300 ?
N3A C8A 1.339(4) ?
N3A C12A 1.343(4) ?
C8A C9A 1.386(4) ?
C8A H8AA 0.9300 ?
C9A C10A 1.380(5) ?
C9A H9AA 0.9300 ?
C10A C11A 1.376(5) ?
C10A H10A 0.9300 ?
C11A C12A 1.379(5) ?
C11A H11A 0.9300 ?
C12A H12A 0.9300 ?
C13A C18A 1.423(4) ?
C13A C14A 1.423(4) ?
C14A C15A 1.370(4) ?
C14A H14A 0.9300 ?
C15A C16A 1.393(4) ?
C15A H15A 0.9300 ?
C16A C17A 1.360(4) ?
C17A C18A 1.411(4) ?
C17A H17A 0.9300 ?
C18A C19A 1.438(4) ?
C19A H19A 0.9300 ?
C20A C21A 1.400(4) ?
C20A C25A 1.407(4) ?
C21A C22A 1.377(4) ?
C21A H21A 0.9300 ?
C22A C23A 1.383(4) ?
C22A H22A 0.9300 ?
C23A C24A 1.379(4) ?
C23A H23A 0.9300 ?
C24A C25A 1.394(4) ?
C24A H24A 0.9300 ?
Br1B C4B 1.914(3) ?
Br2B C16B 1.899(3) ?
Zn1B O2B 1.973(2) y
Zn1B O1B 1.9757(19) y
Zn1B N3B 2.096(2) y
Zn1B N2B 2.101(2) y
Zn1B N1B 2.117(2) y
O1B C7B 1.295(4) ?
O2B C13B 1.299(3) ?
N1B C1B 1.297(4) ?
N1B C25B 1.417(4) ?
N2B C19B 1.303(4) ?
N2B C20B 1.413(4) ?
C1B C2B 1.437(4) ?
C1B H1BA 0.9300 ?
C2B C3B 1.409(4) ?
C2B C7B 1.433(4) ?
C3B C4B 1.363(4) ?
C3B H3BA 0.9300 ?
C4B C5B 1.387(5) ?
C5B C6B 1.366(4) ?
C5B H5BA 0.9300 ?
C6B C7B 1.427(4) ?
C6B H6BA 0.9300 ?
N3B C8B 1.331(4) ?
N3B C12B 1.341(4) ?
C8B C9B 1.382(4) ?
C8B H8BA 0.9300 ?
C9B C10B 1.377(5) ?
C9B H9BA 0.9300 ?
C10B C11B 1.379(5) ?
C10B H10B 0.9300 ?
C11B C12B 1.383(5) ?
C11B H11B 0.9300 ?
C12B H12B 0.9300 ?
C13B C14B 1.415(4) ?
C13B C18B 1.433(4) ?
C14B C15B 1.375(4) ?
C14B H14B 0.9300 ?
C15B C16B 1.397(4) ?
C15B H15B 0.9300 ?
C16B C17B 1.367(4) ?
C17B C18B 1.415(4) ?
C17B H17B 0.9300 ?
C18B C19B 1.430(4) ?
C19B H19B 0.9300 ?
C20B C21B 1.403(4) ?
C20B C25B 1.404(4) ?
C21B C22B 1.379(4) ?
C21B H21B 0.9300 ?
C22B C23B 1.386(4) ?
C22B H22B 0.9300 ?
C23B C24B 1.382(4) ?
C23B H23B 0.9300 ?
C24B C25B 1.391(4) ?
C24B H24B 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9A H9AA O1A 1_455 0.93 2.44 3.233(4) 143 y
C8B H8BA N1B 1_555 0.93 2.61 3.216(4) 123 y
C12A H12A O2A 1_555 0.93 2.60 3.178(4) 121 y
C24B H24B O1A 2_566 0.93 2.36 3.267(3) 166 y
C17A H17A Cg1 2_567 0.93 2.89 3.820(3) 174 y
C17B H17B Cg2 2_566 0.93 2.96 3.882(3) 173 y
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
O2A Zn1A O1A C7A 173.0(2)
N2A Zn1A O1A C7A 75.0(3)
N3A Zn1A O1A C7A -86.8(2)
N1A Zn1A O1A C7A 11.8(2)
O1A Zn1A O2A C13A -154.9(2)
N2A Zn1A O2A C13A -3.0(2)
N3A Zn1A O2A C13A 102.3(2)
N1A Zn1A O2A C13A -56.1(4)
O1A Zn1A N1A C1A -4.4(2)
O2A Zn1A N1A C1A -104.1(3)
N2A Zn1A N1A C1A -158.7(2)
N3A Zn1A N1A C1A 97.6(2)
O1A Zn1A N1A C25A 169.47(18)
O2A Zn1A N1A C25A 69.9(3)
N2A Zn1A N1A C25A 15.18(18)
N3A Zn1A N1A C25A -88.51(19)
O1A Zn1A N2A C19A 99.7(3)
O2A Zn1A N2A C19A 0.7(2)
N3A Zn1A N2A C19A -98.7(2)
N1A Zn1A N2A C19A 165.3(2)
O1A Zn1A N2A C20A -79.2(3)
O2A Zn1A N2A C20A -178.21(18)
N3A Zn1A N2A C20A 82.37(19)
N1A Zn1A N2A C20A -13.64(18)
C25A N1A C1A C2A -177.5(3)
Zn1A N1A C1A C2A -4.1(4)
N1A C1A C2A C3A -173.0(3)
N1A C1A C2A C7A 9.2(4)
C7A C2A C3A C4A -0.5(4)
C1A C2A C3A C4A -178.4(3)
C2A C3A C4A C5A 1.2(4)
C2A C3A C4A Br1A 179.7(2)
C3A C4A C5A C6A -0.4(4)
Br1A C4A C5A C6A -178.9(2)
C4A C5A C6A C7A -1.2(4)
Zn1A O1A C7A C6A 170.82(19)
Zn1A O1A C7A C2A -10.8(4)
C5A C6A C7A O1A -179.7(3)
C5A C6A C7A C2A 1.8(4)
C3A C2A C7A O1A -179.3(3)
C1A C2A C7A O1A -1.7(4)
C3A C2A C7A C6A -0.9(4)
C1A C2A C7A C6A 176.8(3)
O1A Zn1A N3A C8A 78.5(2)
O2A Zn1A N3A C8A 174.6(2)
N2A Zn1A N3A C8A -92.7(2)
N1A Zn1A N3A C8A -12.4(2)
O1A Zn1A N3A C12A -99.1(2)
O2A Zn1A N3A C12A -2.9(2)
N2A Zn1A N3A C12A 89.8(2)
N1A Zn1A N3A C12A 170.1(2)
C12A N3A C8A C9A 0.0(4)
Zn1A N3A C8A C9A -177.6(2)
N3A C8A C9A C10A -0.5(5)
C8A C9A C10A C11A 0.5(5)
C9A C10A C11A C12A 0.0(5)
C8A N3A C12A C11A 0.5(4)
Zn1A N3A C12A C11A 178.2(2)
C10A C11A C12A N3A -0.5(5)
Zn1A O2A C13A C18A 2.0(4)
Zn1A O2A C13A C14A -178.32(18)
O2A C13A C14A C15A 179.2(3)
C18A C13A C14A C15A -1.1(4)
C13A C14A C15A C16A 0.3(4)
C14A C15A C16A C17A 0.9(4)
C14A C15A C16A Br2A 179.9(2)
C15A C16A C17A C18A -1.3(4)
Br2A C16A C17A C18A 179.7(2)
C16A C17A C18A C13A 0.4(4)
C16A C17A C18A C19A 178.7(3)
O2A C13A C18A C17A -179.6(2)
C14A C13A C18A C17A 0.7(4)
O2A C13A C18A C19A 2.3(4)
C14A C13A C18A C19A -177.4(3)
C20A N2A C19A C18A -178.5(3)
Zn1A N2A C19A C18A 2.7(4)
C17A C18A C19A N2A 177.0(3)
C13A C18A C19A N2A -4.8(4)
C19A N2A C20A C21A 13.7(4)
Zn1A N2A C20A C21A -167.3(2)
C19A N2A C20A C25A -168.8(2)
Zn1A N2A C20A C25A 10.1(3)
C25A C20A C21A C22A -0.3(4)
N2A C20A C21A C22A 177.1(3)
C20A C21A C22A C23A -1.4(4)
C21A C22A C23A C24A 1.2(4)
C22A C23A C24A C25A 0.6(4)
C23A C24A C25A C20A -2.2(4)
C23A C24A C25A N1A 179.1(3)
C21A C20A C25A C24A 2.0(4)
N2A C20A C25A C24A -175.5(2)
C21A C20A C25A N1A -179.2(2)
N2A C20A C25A N1A 3.2(4)
C1A N1A C25A C24A -21.8(4)
Zn1A N1A C25A C24A 164.1(2)
C1A N1A C25A C20A 159.5(3)
Zn1A N1A C25A C20A -14.7(3)
O2B Zn1B O1B C7B 159.8(2)
N3B Zn1B O1B C7B -97.9(2)
N2B Zn1B O1B C7B 57.9(3)
N1B Zn1B O1B C7B -0.1(2)
O1B Zn1B O2B C13B -149.2(2)
N3B Zn1B O2B C13B 112.0(2)
N2B Zn1B O2B C13B 5.2(2)
N1B Zn1B O2B C13B -44.9(4)
O2B Zn1B N1B C1B -100.5(3)
O1B Zn1B N1B C1B 5.2(2)
N3B Zn1B N1B C1B 102.5(2)
N2B Zn1B N1B C1B -152.2(2)
O2B Zn1B N1B C25B 68.9(3)
O1B Zn1B N1B C25B 174.53(17)
N3B Zn1B N1B C25B -88.20(18)
N2B Zn1B N1B C25B 17.12(17)
O2B Zn1B N2B C19B -3.4(2)
O1B Zn1B N2B C19B 100.1(3)
N3B Zn1B N2B C19B -104.9(2)
N1B Zn1B N2B C19B 160.4(2)
O2B Zn1B N2B C20B -179.50(19)
O1B Zn1B N2B C20B -76.0(3)
N3B Zn1B N2B C20B 78.93(19)
N1B Zn1B N2B C20B -15.71(18)
C25B N1B C1B C2B -177.0(2)
Zn1B N1B C1B C2B -8.4(4)
N1B C1B C2B C3B -175.8(3)
N1B C1B C2B C7B 5.7(4)
C7B C2B C3B C4B -1.2(4)
C1B C2B C3B C4B -179.7(3)
C2B C3B C4B C5B 0.0(4)
C2B C3B C4B Br1B -179.9(2)
C3B C4B C5B C6B 0.9(4)
Br1B C4B C5B C6B -179.2(2)
C4B C5B C6B C7B -0.7(4)
Zn1B O1B C7B C6B 178.19(18)
Zn1B O1B C7B C2B -2.1(4)
C5B C6B C7B O1B 179.3(3)
C5B C6B C7B C2B -0.4(4)
C3B C2B C7B O1B -178.4(3)
C1B C2B C7B O1B 0.0(4)
C3B C2B C7B C6B 1.3(4)
C1B C2B C7B C6B 179.8(3)
O2B Zn1B N3B C8B 171.8(2)
O1B Zn1B N3B C8B 73.6(2)
N2B Zn1B N3B C8B -95.6(2)
N1B Zn1B N3B C8B -16.4(2)
O2B Zn1B N3B C12B -6.5(2)
O1B Zn1B N3B C12B -104.7(2)
N2B Zn1B N3B C12B 86.2(2)
N1B Zn1B N3B C12B 165.4(2)
C12B N3B C8B C9B -0.8(4)
Zn1B N3B C8B C9B -179.1(2)
N3B C8B C9B C10B 0.1(5)
C8B C9B C10B C11B 0.5(5)
C9B C10B C11B C12B -0.3(5)
C8B N3B C12B C11B 0.9(4)
Zn1B N3B C12B C11B 179.2(2)
C10B C11B C12B N3B -0.4(5)
Zn1B O2B C13B C14B 173.5(2)
Zn1B O2B C13B C18B -7.3(4)
O2B C13B C14B C15B 175.9(3)
C18B C13B C14B C15B -3.4(4)
C13B C14B C15B C16B 0.8(4)
C14B C15B C16B C17B 2.6(4)
C14B C15B C16B Br2B -178.5(2)
C15B C16B C17B C18B -3.4(4)
Br2B C16B C17B C18B 177.8(2)
C16B C17B C18B C19B 178.2(3)
C16B C17B C18B C13B 0.7(4)
O2B C13B C18B C17B -176.6(3)
C14B C13B C18B C17B 2.6(4)
O2B C13B C18B C19B 6.1(4)
C14B C13B C18B C19B -174.7(3)
C20B N2B C19B C18B 179.8(3)
Zn1B N2B C19B C18B 3.8(4)
C17B C18B C19B N2B 178.1(3)
C13B C18B C19B N2B -4.5(5)
C19B N2B C20B C21B 17.3(4)
Zn1B N2B C20B C21B -166.3(2)
C19B N2B C20B C25B -164.3(2)
Zn1B N2B C20B C25B 12.0(3)
C25B C20B C21B C22B 0.0(4)
N2B C20B C21B C22B 178.4(3)
C20B C21B C22B C23B -1.5(4)
C21B C22B C23B C24B 0.8(4)
C22B C23B C24B C25B 1.3(4)
C23B C24B C25B C20B -2.8(4)
C23B C24B C25B N1B 177.9(2)
C21B C20B C25B C24B 2.1(4)
N2B C20B C25B C24B -176.4(2)
C21B C20B C25B N1B -178.6(2)
N2B C20B C25B N1B 3.0(3)
C1B N1B C25B C24B -27.0(4)
Zn1B N1B C25B C24B 163.0(2)
C1B N1B C25B C20B 153.7(2)
Zn1B N1B C25B C20B -16.3(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139072312
