#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224563.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_2224563
loop_
_publ_author_name
'Zhou, Yan-Ling'
'Zeng, Ming-Hua'
'Ng, Seik Weng'
_publ_section_title
;
 [1,2-Bis(1H-benzimidazol-2-yl-κN³)ethane]dichloridozinc(II)
;
_journal_coeditor_code           BT5133
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_paper_doi               10.1107/S1600536809052738
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl2 (C16 H14 N4)]'
_chemical_formula_moiety         'C16 H14 Cl2 N4 Zn'
_chemical_formula_sum            'C16 H14 Cl2 N4 Zn'
_chemical_formula_weight         398.58
_chemical_name_systematic
;
[1,2-Bis(1H-benzimidazol-2-yl-κN³)ethane]dichloridozinc(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0868(4)
_cell_length_b                   13.8605(8)
_cell_length_c                   14.8504(8)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.5
_cell_volume                     1662.74(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       'φ and 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8555
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.6141
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.302
_refine_ls_abs_structure_details 'Flack (1983), 2049 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0286
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4956
_reflns_number_total             5820
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        1662.7(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224563
_cod_database_fobs_code          2224563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.24147(5) 0.50006(3) 0.64876(2) 0.03664(11) Uani d . 1 . .
Zn Zn2 0.19950(5) 0.65365(3) 1.15403(2) 0.03913(11) Uani d . 1 . .
Cl Cl1 -0.01667(11) 0.50457(12) 0.58667(6) 0.0633(3) Uani d . 1 . .
Cl Cl2 0.43158(10) 0.50750(9) 0.54292(5) 0.0475(2) Uani d . 1 . .
Cl Cl3 0.42290(13) 0.60363(9) 1.08123(6) 0.0558(3) Uani d . 1 . .
Cl Cl4 -0.01188(12) 0.67049(9) 1.05101(6) 0.0528(3) Uani d . 1 . .
N N1 0.2783(4) 0.6025(2) 0.74082(19) 0.0409(7) Uani d . 1 . .
N N2 0.2933(4) 0.6691(3) 0.8750(2) 0.0508(8) Uani d . 1 . .
H H2 0.2833 0.6764 0.9320 0.061 Uiso calc R 1 . .
N N3 0.2869(4) 0.2549(2) 0.8128(2) 0.0447(8) Uani d . 1 . .
H H3 0.2932 0.2255 0.8638 0.054 Uiso calc R 1 . .
N N4 0.2675(4) 0.3733(2) 0.71535(18) 0.0362(7) Uani d . 1 . .
N N5 0.1409(4) 0.5614(3) 1.25109(18) 0.0425(8) Uani d . 1 . .
N N6 0.0915(4) 0.4941(3) 1.38061(18) 0.0450(7) Uani d . 1 . .
H H6 0.0781 0.4883 1.4375 0.054 Uiso calc R 1 . .
N N7 0.3232(4) 0.8927(3) 1.3116(2) 0.0423(8) Uani d . 1 . .
H H7 0.3505 0.9194 1.3623 0.051 Uiso calc R 1 . .
N N8 0.2503(4) 0.7799(2) 1.21321(19) 0.0393(7) Uani d . 1 . .
C C1 0.3522(5) 0.6924(3) 0.7341(2) 0.0412(9) Uani d . 1 . .
C C2 0.4079(5) 0.7424(3) 0.6600(3) 0.0556(11) Uani d . 1 . .
H H2A 0.4011 0.7154 0.6026 0.067 Uiso calc R 1 . .
C C3 0.4724(6) 0.8320(4) 0.6743(3) 0.0649(13) Uani d . 1 . .
H H3A 0.5124 0.8660 0.6259 0.078 Uiso calc R 1 . .
C C4 0.4803(6) 0.8741(4) 0.7593(4) 0.0697(13) Uani d . 1 . .
H H4 0.5237 0.9359 0.7662 0.084 Uiso calc R 1 . .
C C5 0.4259(6) 0.8269(4) 0.8327(3) 0.0627(12) Uani d . 1 . .
H H5 0.4321 0.8550 0.8897 0.075 Uiso calc R 1 . .
C C6 0.3612(5) 0.7356(3) 0.8188(3) 0.0465(10) Uani d . 1 . .
C C7 0.2453(4) 0.5917(3) 0.8278(2) 0.0393(8) Uani d . 1 . .
C C8 0.1625(5) 0.5068(3) 0.8669(2) 0.0474(9) Uani d . 1 . .
H H8A 0.0683 0.4893 0.8275 0.057 Uiso calc R 1 . .
H H8B 0.1204 0.5254 0.9245 0.057 Uiso calc R 1 . .
C C9 0.2725(5) 0.4180(3) 0.8812(2) 0.0467(10) Uani d . 1 . .
H H9A 0.3847 0.4394 0.8959 0.056 Uiso calc R 1 . .
H H9B 0.2350 0.3824 0.9327 0.056 Uiso calc R 1 . .
C C10 0.2755(4) 0.3506(3) 0.8020(2) 0.0379(8) Uani d . 1 . .
C C11 0.2870(5) 0.2110(3) 0.7301(3) 0.0419(9) Uani d . 1 . .
C C12 0.2914(5) 0.1150(3) 0.7039(3) 0.0526(11) Uani d . 1 . .
H H12 0.2971 0.0652 0.7459 0.063 Uiso calc R 1 . .
C C13 0.2871(5) 0.0971(3) 0.6128(3) 0.0572(12) Uani d . 1 . .
H H13 0.2904 0.0336 0.5927 0.069 Uiso calc R 1 . .
C C14 0.2778(5) 0.1719(3) 0.5497(3) 0.0503(11) Uani d . 1 . .
H H14 0.2759 0.1569 0.4886 0.060 Uiso calc R 1 . .
C C15 0.2714(5) 0.2670(3) 0.5756(3) 0.0460(10) Uani d . 1 . .
H H15 0.2648 0.3165 0.5333 0.055 Uiso calc R 1 . .
C C16 0.2752(4) 0.2864(3) 0.6687(2) 0.0367(8) Uani d . 1 . .
C C17 0.1120(5) 0.4632(3) 1.2365(3) 0.0449(9) Uani d . 1 . .
C C18 0.1112(6) 0.4077(4) 1.1586(3) 0.0608(12) Uani d . 1 . .
H H18 0.1288 0.4354 1.1028 0.073 Uiso calc R 1 . .
C C19 0.0837(6) 0.3114(4) 1.1666(4) 0.0710(14) Uani d . 1 . .
H H19 0.0832 0.2729 1.1153 0.085 Uiso calc R 1 . .
C C20 0.0565(6) 0.2690(4) 1.2494(3) 0.0703(14) Uani d . 1 . .
H H20 0.0409 0.2026 1.2522 0.084 Uiso calc R 1 . .
C C21 0.0520(5) 0.3218(4) 1.3262(3) 0.0625(12) Uani d . 1 . .
H H21 0.0306 0.2933 1.3812 0.075 Uiso calc R 1 . .
C C22 0.0806(5) 0.4199(3) 1.3191(3) 0.0464(10) Uani d . 1 . .
C C23 0.1259(4) 0.5765(3) 1.3389(2) 0.0383(8) Uani d . 1 . .
C C24 0.1397(4) 0.6706(3) 1.3870(2) 0.0433(9) Uani d . 1 . .
H H24A 0.1299 0.6588 1.4509 0.052 Uiso calc R 1 . .
H H24B 0.0469 0.7107 1.3669 0.052 Uiso calc R 1 . .
C C25 0.3010(5) 0.7277(3) 1.3742(2) 0.0432(9) Uani d . 1 . .
H H25A 0.3304 0.7617 1.4298 0.052 Uiso calc R 1 . .
H H25B 0.3892 0.6824 1.3634 0.052 Uiso calc R 1 . .
C C26 0.2912(4) 0.7987(3) 1.2992(2) 0.0382(8) Uani d . 1 . .
C C27 0.3052(4) 0.9398(3) 1.2296(3) 0.0420(9) Uani d . 1 . .
C C28 0.3225(5) 1.0351(3) 1.2046(3) 0.0553(11) Uani d . 1 . .
H H28 0.3498 1.0827 1.2467 0.066 Uiso calc R 1 . .
C C29 0.2976(5) 1.0563(3) 1.1143(3) 0.0596(12) Uani d . 1 . .
H H29 0.3090 1.1197 1.0949 0.071 Uiso calc R 1 . .
C C30 0.2561(5) 0.9853(4) 1.0518(3) 0.0579(12) Uani d . 1 . .
H H30 0.2421 1.0023 0.9914 0.069 Uiso calc R 1 . .
C C31 0.2346(5) 0.8899(3) 1.0759(3) 0.0486(10) Uani d . 1 . .
H H31 0.2055 0.8429 1.0334 0.058 Uiso calc R 1 . .
C C32 0.2591(4) 0.8677(3) 1.1681(2) 0.0399(9) 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N4 . . 106.03(12) ?
N1 Zn1 Cl1 . . 111.74(10) ?
N4 Zn1 Cl1 . . 107.38(9) ?
N1 Zn1 Cl2 . . 111.27(10) ?
N4 Zn1 Cl2 . . 108.80(9) ?
Cl1 Zn1 Cl2 . . 111.37(3) ?
N8 Zn2 N5 . . 107.11(12) ?
N8 Zn2 Cl4 . . 110.05(9) ?
N5 Zn2 Cl4 . . 110.98(10) ?
N8 Zn2 Cl3 . . 109.15(9) ?
N5 Zn2 Cl3 . . 111.76(10) ?
Cl4 Zn2 Cl3 . . 107.79(4) ?
C7 N1 C1 . . 106.0(3) ?
C7 N1 Zn1 . . 123.7(3) ?
C1 N1 Zn1 . . 130.1(2) ?
C7 N2 C6 . . 109.6(3) ?
C7 N2 H2 . . 125.2 ?
C6 N2 H2 . . 125.2 ?
C10 N3 C11 . . 109.7(3) ?
C10 N3 H3 . . 125.2 ?
C11 N3 H3 . . 125.2 ?
C10 N4 C16 . . 106.1(3) ?
C10 N4 Zn1 . . 132.9(3) ?
C16 N4 Zn1 . . 121.0(2) ?
C23 N5 C17 . . 106.4(3) ?
C23 N5 Zn2 . . 129.9(3) ?
C17 N5 Zn2 . . 123.7(3) ?
C23 N6 C22 . . 109.9(3) ?
C23 N6 H6 . . 125.1 ?
C22 N6 H6 . . 125.1 ?
C26 N7 C27 . . 109.1(3) ?
C26 N7 H7 . . 125.5 ?
C27 N7 H7 . . 125.5 ?
C26 N8 C32 . . 105.9(3) ?
C26 N8 Zn2 . . 129.3(3) ?
C32 N8 Zn2 . . 124.7(2) ?
N1 C1 C6 . . 109.0(3) ?
N1 C1 C2 . . 131.2(4) ?
C6 C1 C2 . . 119.7(4) ?
C3 C2 C1 . . 117.8(4) ?
C3 C2 H2A . . 121.1 ?
C1 C2 H2A . . 121.1 ?
C2 C3 C4 . . 121.8(4) ?
C2 C3 H3A . . 119.1 ?
C4 C3 H3A . . 119.1 ?
C5 C4 C3 . . 121.6(5) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C4 C5 C6 . . 117.0(4) ?
C4 C5 H5 . . 121.5 ?
C6 C5 H5 . . 121.5 ?
N2 C6 C5 . . 133.0(4) ?
N2 C6 C1 . . 104.8(4) ?
C5 C6 C1 . . 122.2(4) ?
N2 C7 N1 . . 110.6(4) ?
N2 C7 C8 . . 123.9(3) ?
N1 C7 C8 . . 125.4(3) ?
C7 C8 C9 . . 115.0(3) ?
C7 C8 H8A . . 108.5 ?
C9 C8 H8A . . 108.5 ?
C7 C8 H8B . . 108.5 ?
C9 C8 H8B . . 108.5 ?
H8A C8 H8B . . 107.5 ?
C10 C9 C8 . . 115.0(3) ?
C10 C9 H9A . . 108.5 ?
C8 C9 H9A . . 108.5 ?
C10 C9 H9B . . 108.5 ?
C8 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
N4 C10 N3 . . 110.6(3) ?
N4 C10 C9 . . 127.7(4) ?
N3 C10 C9 . . 121.7(3) ?
N3 C11 C12 . . 132.8(4) ?
N3 C11 C16 . . 104.5(3) ?
C12 C11 C16 . . 122.7(4) ?
C13 C12 C11 . . 116.7(4) ?
C13 C12 H12 . . 121.6 ?
C11 C12 H12 . . 121.6 ?
C12 C13 C14 . . 121.6(4) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C15 C14 C13 . . 121.7(4) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 117.2(4) ?
C14 C15 H15 . . 121.4 ?
C16 C15 H15 . . 121.4 ?
C11 C16 N4 . . 109.2(3) ?
C11 C16 C15 . . 120.0(4) ?
N4 C16 C15 . . 130.8(4) ?
C18 C17 N5 . . 131.6(4) ?
C18 C17 C22 . . 119.9(4) ?
N5 C17 C22 . . 108.5(4) ?
C19 C18 C17 . . 117.7(5) ?
C19 C18 H18 . . 121.1 ?
C17 C18 H18 . . 121.1 ?
C18 C19 C20 . . 121.8(5) ?
C18 C19 H19 . . 119.1 ?
C20 C19 H19 . . 119.1 ?
C21 C20 C19 . . 121.9(5) ?
C21 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C20 C21 C22 . . 117.0(5) ?
C20 C21 H21 . . 121.5 ?
C22 C21 H21 . . 121.5 ?
N6 C22 C21 . . 133.6(4) ?
N6 C22 C17 . . 104.7(4) ?
C21 C22 C17 . . 121.7(4) ?
N5 C23 N6 . . 110.5(4) ?
N5 C23 C24 . . 126.8(4) ?
N6 C23 C24 . . 122.7(3) ?
C23 C24 C25 . . 115.8(3) ?
C23 C24 H24A . . 108.3 ?
C25 C24 H24A . . 108.3 ?
C23 C24 H24B . . 108.3 ?
C25 C24 H24B . . 108.3 ?
H24A C24 H24B . . 107.4 ?
C26 C25 C24 . . 114.6(3) ?
C26 C25 H25A . . 108.6 ?
C24 C25 H25A . . 108.6 ?
C26 C25 H25B . . 108.6 ?
C24 C25 H25B . . 108.6 ?
H25A C25 H25B . . 107.6 ?
N8 C26 N7 . . 111.1(4) ?
N8 C26 C25 . . 126.3(4) ?
N7 C26 C25 . . 122.6(3) ?
C28 C27 N7 . . 132.9(4) ?
C28 C27 C32 . . 122.5(4) ?
N7 C27 C32 . . 104.6(4) ?
C29 C28 C27 . . 117.0(4) ?
C29 C28 H28 . . 121.5 ?
C27 C28 H28 . . 121.5 ?
C28 C29 C30 . . 121.3(4) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C31 C30 C29 . . 122.5(4) ?
C31 C30 H30 . . 118.8 ?
C29 C30 H30 . . 118.8 ?
C30 C31 C32 . . 116.6(4) ?
C30 C31 H31 . . 121.7 ?
C32 C31 H31 . . 121.7 ?
N8 C32 C27 . . 109.2(3) ?
N8 C32 C31 . . 130.6(4) ?
C27 C32 C31 . . 120.1(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 1.984(3) .
Zn1 N4 . 2.023(3) .
Zn1 Cl1 . 2.2430(10) .
Zn1 Cl2 . 2.2520(10) .
Zn2 N5 . 2.000(3) .
Zn2 N8 . 1.992(3) .
Zn2 Cl3 . 2.2570(10) .
Zn2 Cl4 . 2.2530(10) .
N1 C7 . 1.339(4) ?
N1 C1 . 1.388(5) ?
N2 C7 . 1.330(5) ?
N2 C6 . 1.375(5) ?
N2 H2 . 0.8600 ?
N3 C10 . 1.339(5) ?
N3 C11 . 1.370(5) ?
N3 H3 . 0.8600 ?
N4 C10 . 1.323(4) ?
N4 C16 . 1.392(5) ?
N5 C23 . 1.332(4) ?
N5 C17 . 1.397(5) ?
N6 C23 . 1.334(5) ?
N6 C22 . 1.375(5) ?
N6 H6 . 0.8600 ?
N7 C26 . 1.338(5) ?
N7 C27 . 1.384(5) ?
N7 H7 . 0.8600 ?
N8 C26 . 1.331(4) ?
N8 C32 . 1.392(5) ?
C1 C6 . 1.392(5) ?
C1 C2 . 1.393(5) ?
C2 C3 . 1.359(7) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.390(7) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.361(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.382(6) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.485(6) ?
C8 C9 . 1.527(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.503(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C12 . 1.386(6) ?
C11 C16 . 1.387(5) ?
C12 C13 . 1.374(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.397(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.375(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.409(5) ?
C15 H15 . 0.9300 ?
C17 C18 . 1.390(6) ?
C17 C22 . 1.399(6) ?
C18 C19 . 1.358(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.390(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.357(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.385(6) ?
C21 H21 . 0.9300 ?
C23 C24 . 1.489(6) ?
C24 C25 . 1.545(5) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.486(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C27 C28 . 1.380(6) ?
C27 C32 . 1.393(5) ?
C28 C29 . 1.378(6) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.383(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.382(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.408(5) ?
C31 H31 . 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
N2 H2 Cl3 . 0.86 2.64 3.316(3) 137 yes
N3 H3 Cl4 2_547 0.86 2.76 3.291(3) 121 yes
N6 H6 Cl1 1_556 0.86 2.39 3.225(3) 164 yes
N7 H7 Cl2 2_657 0.86 2.52 3.277(3) 148 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Zn1 N1 C7 . . . . -28.8(3) ?
Cl1 Zn1 N1 C7 . . . . 87.8(3) ?
Cl2 Zn1 N1 C7 . . . . -147.0(3) ?
N4 Zn1 N1 C1 . . . . 145.0(3) ?
Cl1 Zn1 N1 C1 . . . . -98.3(3) ?
Cl2 Zn1 N1 C1 . . . . 26.9(3) ?
N1 Zn1 N4 C10 . . . . 12.5(3) ?
Cl1 Zn1 N4 C10 . . . . -107.1(3) ?
Cl2 Zn1 N4 C10 . . . . 132.2(3) ?
N1 Zn1 N4 C16 . . . . -169.8(3) ?
Cl1 Zn1 N4 C16 . . . . 70.6(3) ?
Cl2 Zn1 N4 C16 . . . . -50.0(3) ?
N8 Zn2 N5 C23 . . . . 3.8(4) ?
Cl4 Zn2 N5 C23 . . . . -116.4(3) ?
Cl3 Zn2 N5 C23 . . . . 123.3(3) ?
N8 Zn2 N5 C17 . . . . -174.1(3) ?
Cl4 Zn2 N5 C17 . . . . 65.7(3) ?
Cl3 Zn2 N5 C17 . . . . -54.6(3) ?
N5 Zn2 N8 C26 . . . . 19.8(3) ?
Cl4 Zn2 N8 C26 . . . . 140.6(3) ?
Cl3 Zn2 N8 C26 . . . . -101.3(3) ?
N5 Zn2 N8 C32 . . . . -164.5(3) ?
Cl4 Zn2 N8 C32 . . . . -43.7(3) ?
Cl3 Zn2 N8 C32 . . . . 74.4(3) ?
C7 N1 C1 C6 . . . . -0.6(4) ?
Zn1 N1 C1 C6 . . . . -175.3(3) ?
C7 N1 C1 C2 . . . . -178.0(4) ?
Zn1 N1 C1 C2 . . . . 7.3(6) ?
N1 C1 C2 C3 . . . . 178.4(4) ?
C6 C1 C2 C3 . . . . 1.2(6) ?
C1 C2 C3 C4 . . . . -1.3(7) ?
C2 C3 C4 C5 . . . . 1.0(8) ?
C3 C4 C5 C6 . . . . -0.5(7) ?
C7 N2 C6 C5 . . . . 178.6(5) ?
C7 N2 C6 C1 . . . . -0.5(4) ?
C4 C5 C6 N2 . . . . -178.5(5) ?
C4 C5 C6 C1 . . . . 0.4(7) ?
N1 C1 C6 N2 . . . . 0.7(4) ?
C2 C1 C6 N2 . . . . 178.4(4) ?
N1 C1 C6 C5 . . . . -178.6(4) ?
C2 C1 C6 C5 . . . . -0.8(6) ?
C6 N2 C7 N1 . . . . 0.2(5) ?
C6 N2 C7 C8 . . . . -178.3(4) ?
C1 N1 C7 N2 . . . . 0.2(4) ?
Zn1 N1 C7 N2 . . . . 175.4(2) ?
C1 N1 C7 C8 . . . . 178.7(4) ?
Zn1 N1 C7 C8 . . . . -6.2(5) ?
N2 C7 C8 C9 . . . . -104.4(4) ?
N1 C7 C8 C9 . . . . 77.3(5) ?
C7 C8 C9 C10 . . . . -88.8(4) ?
C16 N4 C10 N3 . . . . -0.3(4) ?
Zn1 N4 C10 N3 . . . . 177.6(2) ?
C16 N4 C10 C9 . . . . 179.9(4) ?
Zn1 N4 C10 C9 . . . . -2.2(6) ?
C11 N3 C10 N4 . . . . 0.2(4) ?
C11 N3 C10 C9 . . . . 180.0(3) ?
C8 C9 C10 N4 . . . . 35.1(6) ?
C8 C9 C10 N3 . . . . -144.7(4) ?
C10 N3 C11 C12 . . . . -177.8(4) ?
C10 N3 C11 C16 . . . . 0.1(4) ?
N3 C11 C12 C13 . . . . 178.9(4) ?
C16 C11 C12 C13 . . . . 1.3(6) ?
C11 C12 C13 C14 . . . . -0.3(6) ?
C12 C13 C14 C15 . . . . -0.5(6) ?
C13 C14 C15 C16 . . . . 0.2(6) ?
N3 C11 C16 N4 . . . . -0.3(4) ?
C12 C11 C16 N4 . . . . 177.9(4) ?
N3 C11 C16 C15 . . . . -179.8(3) ?
C12 C11 C16 C15 . . . . -1.6(6) ?
C10 N4 C16 C11 . . . . 0.4(4) ?
Zn1 N4 C16 C11 . . . . -177.9(2) ?
C10 N4 C16 C15 . . . . 179.8(4) ?
Zn1 N4 C16 C15 . . . . 1.5(5) ?
C14 C15 C16 C11 . . . . 0.7(5) ?
C14 C15 C16 N4 . . . . -178.6(3) ?
C23 N5 C17 C18 . . . . 179.8(4) ?
Zn2 N5 C17 C18 . . . . -1.8(6) ?
C23 N5 C17 C22 . . . . -0.6(4) ?
Zn2 N5 C17 C22 . . . . 177.8(2) ?
N5 C17 C18 C19 . . . . 177.8(5) ?
C22 C17 C18 C19 . . . . -1.8(7) ?
C17 C18 C19 C20 . . . . 0.3(8) ?
C18 C19 C20 C21 . . . . 1.6(8) ?
C19 C20 C21 C22 . . . . -1.8(7) ?
C23 N6 C22 C21 . . . . 178.4(4) ?
C23 N6 C22 C17 . . . . 0.3(4) ?
C20 C21 C22 N6 . . . . -177.4(4) ?
C20 C21 C22 C17 . . . . 0.3(6) ?
C18 C17 C22 N6 . . . . 179.8(4) ?
N5 C17 C22 N6 . . . . 0.1(4) ?
C18 C17 C22 C21 . . . . 1.5(6) ?
N5 C17 C22 C21 . . . . -178.2(4) ?
C17 N5 C23 N6 . . . . 0.8(4) ?
Zn2 N5 C23 N6 . . . . -177.4(3) ?
C17 N5 C23 C24 . . . . -177.7(4) ?
Zn2 N5 C23 C24 . . . . 4.1(5) ?
C22 N6 C23 N5 . . . . -0.7(4) ?
C22 N6 C23 C24 . . . . 177.9(3) ?
N5 C23 C24 C25 . . . . -54.7(5) ?
N6 C23 C24 C25 . . . . 127.0(4) ?
C23 C24 C25 C26 . . . . 92.8(4) ?
C32 N8 C26 N7 . . . . 0.8(4) ?
Zn2 N8 C26 N7 . . . . 177.1(2) ?
C32 N8 C26 C25 . . . . -179.5(3) ?
Zn2 N8 C26 C25 . . . . -3.2(5) ?
C27 N7 C26 N8 . . . . -0.8(4) ?
C27 N7 C26 C25 . . . . 179.5(3) ?
C24 C25 C26 N8 . . . . -56.7(5) ?
C24 C25 C26 N7 . . . . 123.0(4) ?
C26 N7 C27 C28 . . . . 179.8(4) ?
C26 N7 C27 C32 . . . . 0.5(4) ?
N7 C27 C28 C29 . . . . 178.7(4) ?
C32 C27 C28 C29 . . . . -2.1(6) ?
C27 C28 C29 C30 . . . . 0.4(6) ?
C28 C29 C30 C31 . . . . 1.0(7) ?
C29 C30 C31 C32 . . . . -0.7(6) ?
C26 N8 C32 C27 . . . . -0.5(4) ?
Zn2 N8 C32 C27 . . . . -177.0(2) ?
C26 N8 C32 C31 . . . . 177.4(4) ?
Zn2 N8 C32 C31 . . . . 0.9(6) ?
C28 C27 C32 N8 . . . . -179.4(4) ?
N7 C27 C32 N8 . . . . 0.0(4) ?
C28 C27 C32 C31 . . . . 2.5(6) ?
N7 C27 C32 C31 . . . . -178.1(3) ?
C30 C31 C32 N8 . . . . -178.7(4) ?
C30 C31 C32 C27 . . . . -1.0(6) ?
