#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/57/7025770.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_7025770
loop_
_publ_author_name
'Xu, Jing-Yuan'
'Xie, Cheng-Zhi'
'Xue, Fei'
'Hao, Lan-Fang'
'Ma, Zhong-Ying'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Directed assembly and characterization of 1D polymers based on
 [M(II)(BMA)]2+ node (M = Cu, Mn, Ni and Zn; BMA = N,N-bis
 (benzimidazol-2-yl-methyl)amine) with linear bridging dicyanamide and
 terephthalate ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7159
_journal_page_last               7166
_journal_paper_doi               10.1039/c003226c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C21.5 H19 Cl0.5 N6.5 O4.5 Zn'
_chemical_formula_weight         523.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.502(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.402(7)
_cell_length_b                   14.251(5)
_cell_length_c                   18.889(7)
_cell_measurement_reflns_used    849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.16
_cell_volume                     4938(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8245
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                1647
_reflns_number_total             4138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003226c.txt
_cod_data_source_block           020914g
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21.50 H19 Cl0.50 N6.50 O4.50 Zn'
_cod_database_code               7025770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19451(5) 0.80939(7) 0.28065(4) 0.0772(4) Uani 1 1 d . . .
N1 N 0.2856(4) 0.9189(6) 0.2898(4) 0.094(2) Uani 1 1 d . . .
H1A H 0.3190 0.9055 0.2582 0.112 Uiso 1 1 calc R . .
N2 N 0.1389(4) 0.9282(5) 0.3047(3) 0.0687(18) Uani 1 1 d . . .
N3 N 0.1344(4) 1.0831(5) 0.3101(3) 0.0796(19) Uani 1 1 d . . .
H3A H 0.1479 1.1408 0.3087 0.096 Uiso 1 1 calc R . .
N4 N 0.2582(4) 0.7618(6) 0.3658(3) 0.0730(19) Uani 1 1 d . . .
N5 N 0.3502(5) 0.7783(9) 0.4454(5) 0.113(3) Uani 1 1 d . . .
H5B H 0.3870 0.8039 0.4688 0.135 Uiso 1 1 calc R . .
C1 C 0.2525(5) 1.0075(9) 0.2727(5) 0.098(3) Uani 1 1 d . . .
H1B H 0.2521 1.0187 0.2220 0.118 Uiso 1 1 calc R . .
H1C H 0.2803 1.0572 0.2972 0.118 Uiso 1 1 calc R . .
C2 C 0.1744(5) 1.0071(8) 0.2952(4) 0.074(2) Uani 1 1 d . . .
C3 C 0.0715(4) 0.9560(7) 0.3257(3) 0.060(2) Uani 1 1 d . . .
C4 C 0.0115(4) 0.9027(7) 0.3423(4) 0.074(2) Uani 1 1 d . . .
H4A H 0.0120 0.8374 0.3408 0.089 Uiso 1 1 calc R . .
C5 C -0.0483(5) 0.9520(11) 0.3610(4) 0.096(3) Uani 1 1 d . . .
H5A H -0.0888 0.9185 0.3735 0.115 Uiso 1 1 calc R . .
C6 C -0.0513(6) 1.0470(11) 0.3621(5) 0.101(3) Uani 1 1 d . . .
H6A H -0.0939 1.0769 0.3731 0.122 Uiso 1 1 calc R . .
C7 C 0.0061(6) 1.0975(8) 0.3476(5) 0.096(3) Uani 1 1 d . . .
H7A H 0.0051 1.1627 0.3506 0.116 Uiso 1 1 calc R . .
C8 C 0.0685(5) 1.0509(8) 0.3276(4) 0.074(2) Uani 1 1 d . . .
C9 C 0.3197(5) 0.9134(8) 0.3616(5) 0.095(3) Uani 1 1 d . . .
H9A H 0.2973 0.9584 0.3917 0.114 Uiso 1 1 calc R . .
H9B H 0.3711 0.9283 0.3617 0.114 Uiso 1 1 calc R . .
C10 C 0.3106(6) 0.8171(11) 0.3896(5) 0.095(3) Uani 1 1 d . . .
C11 C 0.3231(6) 0.6946(12) 0.4579(5) 0.105(4) Uani 1 1 d . . .
C12 C 0.3443(8) 0.6218(13) 0.5078(6) 0.138(6) Uani 1 1 d . . .
H12A H 0.3828 0.6291 0.5424 0.166 Uiso 1 1 calc R . .
C13 C 0.3046(10) 0.5416(13) 0.5014(8) 0.157(7) Uani 1 1 d . . .
H13A H 0.3175 0.4918 0.5316 0.189 Uiso 1 1 calc R . .
C14 C 0.2479(7) 0.5310(9) 0.4535(6) 0.124(4) Uani 1 1 d . . .
H14A H 0.2217 0.4751 0.4518 0.149 Uiso 1 1 calc R . .
C15 C 0.2273(7) 0.6037(10) 0.4054(4) 0.100(3) Uani 1 1 d . . .
H15A H 0.1871 0.5960 0.3729 0.120 Uiso 1 1 calc R . .
C16 C 0.2658(5) 0.6847(10) 0.4066(4) 0.082(3) Uani 1 1 d . . .
O1 O 0.1954(4) 0.8084(6) 0.1753(3) 0.120(2) Uani 1 1 d . . .
O2 O 0.3011(6) 0.7513(7) 0.1923(4) 0.184(5) Uani 1 1 d . . .
C17 C 0.2488(7) 0.7756(7) 0.1535(5) 0.098(3) Uani 1 1 d . . .
C18 C 0.2508(5) 0.7615(6) 0.0726(4) 0.070(2) Uani 1 1 d . . .
C19 C 0.1890(5) 0.7750(7) 0.0295(5) 0.099(3) Uani 1 1 d . . .
H19A H 0.1468 0.7936 0.0496 0.119 Uiso 1 1 calc R . .
C20 C 0.3131(5) 0.7384(7) 0.0442(5) 0.098(3) Uani 1 1 d . . .
H20A H 0.3563 0.7315 0.0726 0.118 Uiso 1 1 calc R . .
N6 N 0.1177(5) 0.7063(9) 0.2780(5) 0.116(3) Uani 1 1 d . . .
C21 C 0.0645(9) 0.6853(10) 0.2655(10) 0.163(7) Uani 1 1 d . . .
N7 N 0.0000 0.646(2) 0.2500 0.269(14) Uani 1 2 d SU . .
Cl1 Cl 0.4500(10) 0.9343(13) 0.1501(10) 0.135(3) Uani 0.197(5) 1 d PDU A 1
O3 O 0.478(2) 0.8424(16) 0.136(3) 0.245(17) Uani 0.197(5) 1 d PDU A 1
O4 O 0.429(2) 0.937(3) 0.2221(14) 0.192(11) Uani 0.197(5) 1 d PDU A 1
O5 O 0.3871(17) 0.954(3) 0.102(2) 0.34(3) Uani 0.197(5) 1 d PDU A 1
O6 O 0.5051(16) 1.003(2) 0.141(2) 0.157(15) Uani 0.197(5) 1 d PDU A 1
Cl1' Cl 0.4668(6) 0.8937(9) 0.1937(6) 0.135(3) Uani 0.303(5) 1 d PDU . 2
O3' O 0.4484(15) 0.835(2) 0.2518(13) 0.245(17) Uani 0.303(5) 1 d PDU . 2
O4' O 0.5316(9) 0.9464(18) 0.2153(16) 0.192(11) Uani 0.303(5) 1 d PDU . 2
O5' O 0.4796(17) 0.836(2) 0.1334(12) 0.34(3) Uani 0.303(5) 1 d PDU A 2
O6' O 0.4075(11) 0.9572(16) 0.1750(17) 0.194(15) Uani 0.303(5) 1 d PDU A 2
C22 C 0.5189(16) 0.850(2) 0.511(2) 0.230(19) Uani 0.50 1 d PD . .
H22A H 0.5443 0.9037 0.4946 0.276 Uiso 0.50 1 calc PR . .
H22B H 0.5073 0.8082 0.4715 0.276 Uiso 0.50 1 calc PR . .
H22C H 0.5491 0.8179 0.5468 0.276 Uiso 0.50 1 calc PR . .
O7 O 0.4525(10) 0.8799(17) 0.5397(12) 0.224(11) Uani 0.50 1 d PD . .
H7 H 0.4616 0.9329 0.5707 0.269 Uiso 0.50 1 d PR . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 N4 137.7(3) . .
O1 Zn1 N6 91.7(4) . .
N4 Zn1 N6 97.8(4) . .
O1 Zn1 N2 105.7(3) . .
N4 Zn1 N2 111.6(2) . .
N6 Zn1 N2 104.1(4) . .
O1 Zn1 N1 90.9(3) . .
N4 Zn1 N1 78.1(3) . .
N6 Zn1 N1 175.8(4) . .
N2 Zn1 N1 78.2(3) . .
C1 N1 C9 113.9(8) . .
C1 N1 Zn1 106.9(5) . .
C9 N1 Zn1 107.1(6) . .
C1 N1 H1A 109.6 . .
C9 N1 H1A 109.6 . .
Zn1 N1 H1A 109.6 . .
C2 N2 C3 104.9(7) . .
C2 N2 Zn1 114.4(6) . .
C3 N2 Zn1 140.6(7) . .
C2 N3 C8 106.8(7) . .
C2 N3 H3A 126.6 . .
C8 N3 H3A 126.6 . .
C10 N4 C16 104.9(9) . .
C10 N4 Zn1 116.0(7) . .
C16 N4 Zn1 139.1(8) . .
C11 N5 C10 108.7(11) . .
C11 N5 H5B 125.6 . .
C10 N5 H5B 125.6 . .
N1 C1 C2 109.1(8) . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
N1 C1 H1C 109.9 . .
C2 C1 H1C 109.9 . .
H1B C1 H1C 108.3 . .
N2 C2 N3 111.8(7) . .
N2 C2 C1 121.7(10) . .
N3 C2 C1 126.4(10) . .
C8 C3 N2 109.4(8) . .
C8 C3 C4 120.2(8) . .
N2 C3 C4 130.4(9) . .
C5 C4 C3 116.3(9) . .
C5 C4 H4A 121.9 . .
C3 C4 H4A 121.9 . .
C6 C5 C4 123.2(10) . .
C6 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C7 C6 C5 120.4(10) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C8 118.7(10) . .
C6 C7 H7A 120.6 . .
C8 C7 H7A 120.6 . .
C3 C8 N3 107.0(8) . .
C3 C8 C7 121.0(9) . .
N3 C8 C7 132.0(10) . .
N1 C9 C10 109.3(8) . .
N1 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N1 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
N4 C10 N5 111.2(13) . .
N4 C10 C9 122.6(9) . .
N5 C10 C9 126.0(12) . .
N5 C11 C16 104.2(12) . .
N5 C11 C12 133.1(13) . .
C16 C11 C12 122.6(15) . .
C13 C12 C11 115.7(15) . .
C13 C12 H12A 122.2 . .
C11 C12 H12A 122.2 . .
C14 C13 C12 122.9(18) . .
C14 C13 H13A 118.5 . .
C12 C13 H13A 118.5 . .
C13 C14 C15 120.6(15) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C16 C15 C14 120.1(13) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
N4 C16 C15 131.1(10) . .
N4 C16 C11 111.0(12) . .
C15 C16 C11 118.0(13) . .
C17 O1 Zn1 114.8(7) . .
O1 C17 O2 122.7(9) . .
O1 C17 C18 118.5(9) . .
O2 C17 C18 118.8(10) . .
C20 C18 C19 119.7(7) . .
C20 C18 C17 120.9(8) . .
C19 C18 C17 119.3(8) . .
C18 C19 C20 122.1(8) . 7_565
C18 C19 H19A 119.0 . .
C20 C19 H19A 119.0 7_565 .
C18 C20 C19 118.2(8) . 7_565
C18 C20 H20A 120.9 . .
C19 C20 H20A 120.9 7_565 .
C21 N6 Zn1 149.1(15) . .
N6 C21 N7 171.6(19) . .
C21 N7 C21 129(3) 2 .
O6 Cl1 O3 109.9(5) . .
O6 Cl1 O5 109.5(5) . .
O3 Cl1 O5 109.4(5) . .
O6 Cl1 O4 109.5(5) . .
O3 Cl1 O4 109.3(5) . .
O5 Cl1 O4 109.3(5) . .
O5' Cl1' O3' 109.6(5) . .
O5' Cl1' O4' 109.7(5) . .
O3' Cl1' O4' 109.1(5) . .
O5' Cl1' O6' 109.3(5) . .
O3' Cl1' O6' 109.4(5) . .
O4' Cl1' O6' 109.7(5) . .
O5' Cl1' O4' 164.5(13) . 2_655
O3' Cl1' O4' 61.4(15) . 2_655
O4' Cl1' O4' 65.2(16) . 2_655
O6' Cl1' O4' 86.0(13) . 2_655
O5' Cl1' O3' 90.0(13) . 2_655
O3' Cl1' O3' 65.4(18) . 2_655
O4' Cl1' O3' 58.2(14) . 2_655
O6' Cl1' O3' 160.3(12) . 2_655
O4' Cl1' O3' 74.8(9) 2_655 2_655
O5' Cl1' Cl1' 127.4(13) . 2_655
O3' Cl1' Cl1' 56.8(12) . 2_655
O4' Cl1' Cl1' 52.4(12) . 2_655
O6' Cl1' Cl1' 123.3(12) . 2_655
O4' Cl1' Cl1' 37.5(5) 2_655 2_655
O3' Cl1' Cl1' 37.4(4) 2_655 2_655
Cl1' O3' O4' 71.7(18) . 2_655
Cl1' O3' Cl1' 85.9(13) . 2_655
O4' O3' Cl1' 45.0(7) 2_655 2_655
Cl1' O4' O3' 76.8(17) . 2_655
Cl1' O4' O4' 69.0(11) . 2_655
O3' O4' O4' 82.6(15) 2_655 2_655
Cl1' O4' Cl1' 90.1(13) . 2_655
O3' O4' Cl1' 46.9(8) 2_655 2_655
O4' O4' Cl1' 45.8(11) 2_655 2_655
O7 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 O7 H7 110.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.992(6) .
Zn1 N4 2.031(7) .
Zn1 N6 2.037(12) .
Zn1 N2 2.047(7) .
Zn1 N1 2.287(8) .
N1 C1 1.427(12) .
N1 C9 1.452(10) .
N1 H1A 0.9100 .
N2 C2 1.319(10) .
N2 C3 1.389(9) .
N3 C2 1.351(10) .
N3 C8 1.360(9) .
N3 H3A 0.8600 .
N4 C10 1.299(12) .
N4 C16 1.343(13) .
N5 C11 1.321(13) .
N5 C10 1.351(12) .
N5 H5B 0.8600 .
C1 C2 1.532(11) .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C3 C8 1.353(11) .
C3 C4 1.396(10) .
C4 C5 1.376(12) .
C4 H4A 0.9300 .
C5 C6 1.356(13) .
C5 H5A 0.9300 .
C6 C7 1.324(13) .
C6 H6A 0.9300 .
C7 C8 1.405(12) .
C7 H7A 0.9300 .
C9 C10 1.484(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C16 1.383(13) .
C11 C12 1.436(18) .
C12 C13 1.357(18) .
C12 H12A 0.9300 .
C13 C14 1.336(18) .
C13 H13A 0.9300 .
C14 C15 1.410(14) .
C14 H14A 0.9300 .
C15 C16 1.354(13) .
C15 H15A 0.9300 .
O1 C17 1.191(10) .
O2 C17 1.213(11) .
C17 C18 1.545(11) .
C18 C20 1.344(10) .
C18 C19 1.358(11) .
C19 C20 1.403(12) 7_565
C19 H19A 0.9300 .
C20 C19 1.403(12) 7_565
C20 H20A 0.9300 .
N6 C21 1.033(16) .
C21 N7 1.33(2) .
N7 C21 1.33(2) 2
Cl1 O6 1.435(5) .
Cl1 O3 1.438(5) .
Cl1 O5 1.439(5) .
Cl1 O4 1.441(5) .
Cl1' O5' 1.438(5) .
Cl1' O3' 1.440(5) .
Cl1' O4' 1.440(5) .
Cl1' O6' 1.441(5) .
Cl1' O4' 1.87(4) 2_655
Cl1' O3' 1.98(3) 2_655
Cl1' Cl1' 2.37(2) 2_655
O3' O4' 1.73(3) 2_655
O3' Cl1' 1.98(3) 2_655
O4' O3' 1.73(3) 2_655
O4' O4' 1.82(5) 2_655
O4' Cl1' 1.87(4) 2_655
C22 O7 1.441(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O7 H7 0.9628 .
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_4
O1 Zn1 N1 C1 78.7(5) . .
N4 Zn1 N1 C1 -142.6(5) . .
N6 Zn1 N1 C1 -151(5) . .
N2 Zn1 N1 C1 -27.2(5) . .
O1 Zn1 N1 C9 -159.0(6) . .
N4 Zn1 N1 C9 -20.2(5) . .
N6 Zn1 N1 C9 -29(5) . .
N2 Zn1 N1 C9 95.2(6) . .
O1 Zn1 N2 C2 -71.1(6) . .
N4 Zn1 N2 C2 88.6(6) . .
N6 Zn1 N2 C2 -167.0(5) . .
N1 Zn1 N2 C2 16.6(5) . .
O1 Zn1 N2 C3 104.7(7) . .
N4 Zn1 N2 C3 -95.6(8) . .
N6 Zn1 N2 C3 8.8(8) . .
N1 Zn1 N2 C3 -167.7(8) . .
O1 Zn1 N4 C10 86.4(7) . .
N6 Zn1 N4 C10 -172.3(6) . .
N2 Zn1 N4 C10 -63.7(6) . .
N1 Zn1 N4 C10 8.3(5) . .
O1 Zn1 N4 C16 -90.2(9) . .
N6 Zn1 N4 C16 11.1(8) . .
N2 Zn1 N4 C16 119.7(7) . .
N1 Zn1 N4 C16 -168.3(8) . .
C9 N1 C1 C2 -86.9(9) . .
Zn1 N1 C1 C2 31.1(8) . .
C3 N2 C2 N3 1.1(8) . .
Zn1 N2 C2 N3 178.3(5) . .
C3 N2 C2 C1 179.0(7) . .
Zn1 N2 C2 C1 -3.7(9) . .
C8 N3 C2 N2 -2.3(9) . .
C8 N3 C2 C1 179.9(7) . .
N1 C1 C2 N2 -21.1(10) . .
N1 C1 C2 N3 156.5(8) . .
C2 N2 C3 C8 0.5(8) . .
Zn1 N2 C3 C8 -175.5(6) . .
C2 N2 C3 C4 179.3(7) . .
Zn1 N2 C3 C4 3.3(12) . .
C8 C3 C4 C5 -0.8(10) . .
N2 C3 C4 C5 -179.5(7) . .
C3 C4 C5 C6 1.5(13) . .
C4 C5 C6 C7 -2.8(15) . .
C5 C6 C7 C8 3.2(15) . .
N2 C3 C8 N3 -1.9(8) . .
C4 C3 C8 N3 179.2(6) . .
N2 C3 C8 C7 -179.7(7) . .
C4 C3 C8 C7 1.4(11) . .
C2 N3 C8 C3 2.5(8) . .
C2 N3 C8 C7 179.9(8) . .
C6 C7 C8 C3 -2.6(13) . .
C6 C7 C8 N3 -179.8(9) . .
C1 N1 C9 C10 145.0(7) . .
Zn1 N1 C9 C10 27.1(8) . .
C16 N4 C10 N5 -1.4(9) . .
Zn1 N4 C10 N5 -179.1(5) . .
C16 N4 C10 C9 -176.4(7) . .
Zn1 N4 C10 C9 5.9(10) . .
C11 N5 C10 N4 0.6(11) . .
C11 N5 C10 C9 175.4(9) . .
N1 C9 C10 N4 -24.4(11) . .
N1 C9 C10 N5 161.3(7) . .
C10 N5 C11 C16 0.5(10) . .
C10 N5 C11 C12 177.3(10) . .
N5 C11 C12 C13 -176.0(12) . .
C16 C11 C12 C13 0.4(17) . .
C11 C12 C13 C14 -2(2) . .
C12 C13 C14 C15 1.4(19) . .
C13 C14 C15 C16 1.2(14) . .
C10 N4 C16 C15 -179.0(9) . .
Zn1 N4 C16 C15 -2.2(14) . .
C10 N4 C16 C11 1.7(9) . .
Zn1 N4 C16 C11 178.5(6) . .
C14 C15 C16 N4 178.0(8) . .
C14 C15 C16 C11 -2.7(12) . .
N5 C11 C16 N4 -1.4(10) . .
C12 C11 C16 N4 -178.6(8) . .
N5 C11 C16 C15 179.3(8) . .
C12 C11 C16 C15 2.0(13) . .
N4 Zn1 O1 C17 -4.8(11) . .
N6 Zn1 O1 C17 -108.3(9) . .
N2 Zn1 O1 C17 146.5(8) . .
N1 Zn1 O1 C17 68.5(8) . .
Zn1 O1 C17 O2 -5.5(15) . .
Zn1 O1 C17 C18 173.2(6) . .
O1 C17 C18 C20 169.8(10) . .
O2 C17 C18 C20 -11.5(16) . .
O1 C17 C18 C19 -8.6(15) . .
O2 C17 C18 C19 170.1(11) . .
C20 C18 C19 C20 2.8(17) . 7_565
C17 C18 C19 C20 -178.8(9) . 7_565
C19 C18 C20 C19 -2.7(16) . 7_565
C17 C18 C20 C19 178.9(9) . 7_565
O1 Zn1 N6 C21 -70(3) . .
N4 Zn1 N6 C21 151(3) . .
N2 Zn1 N6 C21 37(3) . .
N1 Zn1 N6 C21 160(4) . .
Zn1 N6 C21 N7 162(12) . .
N6 C21 N7 C21 -178(100) . 2
O5' Cl1' O3' O4' 166.2(16) . 2_655
O4' Cl1' O3' O4' 46.0(16) . 2_655
O6' Cl1' O3' O4' -74.0(16) . 2_655
O3' Cl1' O3' O4' 85.5(13) 2_655 2_655
Cl1' Cl1' O3' O4' 43.7(8) 2_655 2_655
O5' Cl1' O3' Cl1' 122.5(15) . 2_655
O4' Cl1' O3' Cl1' 2.3(15) . 2_655
O6' Cl1' O3' Cl1' -117.7(15) . 2_655
O4' Cl1' O3' Cl1' -43.7(8) 2_655 2_655
O3' Cl1' O3' Cl1' 41.8(9) 2_655 2_655
O5' Cl1' O4' O3' -77.2(19) . 2_655
O3' Cl1' O4' O3' 42.9(19) . 2_655
O6' Cl1' O4' O3' 162.7(18) . 2_655
O4' Cl1' O4' O3' 87.0(14) 2_655 2_655
Cl1' Cl1' O4' O3' 45.3(8) 2_655 2_655
O5' Cl1' O4' O4' -164.2(15) . 2_655
O3' Cl1' O4' O4' -44.1(14) . 2_655
O6' Cl1' O4' O4' 75.7(14) . 2_655
O3' Cl1' O4' O4' -87.0(14) 2_655 2_655
Cl1' Cl1' O4' O4' -41.7(11) 2_655 2_655
O5' Cl1' O4' Cl1' -122.5(16) . 2_655
O3' Cl1' O4' Cl1' -2.4(16) . 2_655
O6' Cl1' O4' Cl1' 117.4(16) . 2_655
O4' Cl1' O4' Cl1' 41.7(11) 2_655 2_655
O3' Cl1' O4' Cl1' -45.3(8) 2_655 2_655
