#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/22/2232238.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_2232238
loop_
_publ_author_name
'Liu, Ying-Ying'
'Wang, Xing'
'Yan, Yong-Sheng'
_publ_section_title
;
 Poly[[μ₂-2,2'-diethyl-1,1'-(butane-1,4-diyl)diimidazole-κ²N³:N^3'^](μ₂-5-hydroxyisophthalato-κ²O¹:O³)zinc]
;
_journal_coeditor_code           FJ2452
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1477
_journal_paper_doi               10.1107/S1600536811039377
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C8 H4 O5) (C14 H22 N4)]'
_chemical_formula_moiety         'C22 H26 N4 O5 Zn'
_chemical_formula_sum            'C22 H26 N4 O5 Zn'
_chemical_formula_weight         491.84
_chemical_name_systematic
;
Poly[[μ₂-2,2'-diethyl-1,1'-(butane-1,4-diyl)diimidazole-
κ²N³:N^3'^](μ₂-5-hydroxyisophthalato-
κ²O¹:O³)zinc]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5120(12)
_cell_length_b                   12.7650(10)
_cell_length_c                   13.5910(12)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.9
_cell_volume                     2275.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3988
_reflns_number_total             5467
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232238
_cod_database_fobs_code          2232238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.582734(18) 0.485563(18) 0.336590(17) 0.03285(9) Uani d . 1 1 . .
C C1 0.35185(15) 0.26820(15) 0.21865(15) 0.0328(4) Uani d . 1 1 F .
C C2 0.30834(15) 0.23700(16) 0.11970(15) 0.0354(5) Uani d . 1 1 . .
H H2 0.3183 0.2771 0.0658 0.042 Uiso calc R 1 1 . .
C C3 0.24997(15) 0.14625(16) 0.10089(15) 0.0339(5) Uani d . 1 1 G .
C C4 0.23245(15) 0.08795(16) 0.18177(15) 0.0338(5) Uani d . 1 1 G .
H H4 0.1928 0.0276 0.1695 0.041 Uiso calc R 1 1 . .
C C5 0.27431(15) 0.12020(16) 0.28070(15) 0.0349(5) Uani d . 1 1 . .
C C6 0.33484(16) 0.20925(16) 0.29951(15) 0.0358(5) Uani d . 1 1 F .
H H6 0.3640 0.2296 0.3659 0.043 Uiso calc R 1 1 . .
C C7 0.41726(16) 0.36460(16) 0.23657(16) 0.0349(5) Uani d . 1 1 . .
C C8 0.20549(16) 0.11336(17) -0.00696(16) 0.0368(5) Uani d . 1 1 . .
C C9 0.48306(15) 0.70092(16) 0.27233(15) 0.0355(5) Uani d . 1 1 . .
C C10 0.51820(17) 0.67354(18) 0.43504(16) 0.0414(5) Uani d . 1 1 . .
H H10 0.5403 0.6413 0.4978 0.050 Uiso calc R 1 1 A 2
C C11 0.47890(18) 0.77010(18) 0.41969(18) 0.0466(6) Uani d . 1 1 E .
H H11 0.4683 0.8162 0.4691 0.056 Uiso calc R 1 1 B 2
C C12 0.46889(18) 0.68667(19) 0.16100(16) 0.0464(6) Uani d . 1 1 F .
H H12A 0.4015 0.7119 0.1275 0.056 Uiso calc R 1 1 . .
H H12B 0.4707 0.6122 0.1472 0.056 Uiso calc R 1 1 . .
C C13 0.5467(2) 0.7414(2) 0.1135(2) 0.0665(8) Uani d . 1 1 . .
H H13A 0.5387 0.7173 0.0451 0.100 Uiso calc R 1 1 F .
H H13B 0.6144 0.7255 0.1521 0.100 Uiso calc R 1 1 . .
H H13C 0.5360 0.8158 0.1134 0.100 Uiso calc R 1 1 . .
C C14 0.7862(2) 1.0000(2) 0.4101(2) 0.0739(9) Uani d . 1 1 . .
H H14 0.7847 0.9867 0.4770 0.089 Uiso calc R 1 1 C 2
C C15 0.8584(2) 0.9700(2) 0.36442(19) 0.0632(7) Uani d . 1 1 E .
H H15 0.9166 0.9323 0.3950 0.076 Uiso calc R 1 1 D 2
C C16 0.74705(18) 1.05462(18) 0.25407(18) 0.0443(5) Uani d . 1 1 . .
C C17 0.6885(7) 1.1012(7) 0.1514(6) 0.062(2) Uani d P 0.688(10) 1 E 1
H H17A 0.7064 1.0627 0.0966 0.074 Uiso calc PR 0.688(10) 1 E 1
H H17B 0.6158 1.0932 0.1447 0.074 Uiso calc PR 0.688(10) 1 E 1
C C18 0.7127(4) 1.2139(4) 0.1428(5) 0.097(2) Uani d P 0.688(10) 1 E 1
H H18A 0.6750 1.2404 0.0786 0.146 Uiso calc PR 0.688(10) 1 E 1
H H18B 0.7844 1.2218 0.1479 0.146 Uiso calc PR 0.688(10) 1 E 1
H H18C 0.6943 1.2523 0.1965 0.146 Uiso calc PR 0.688(10) 1 E 1
C C18' 0.6330(13) 1.0952(16) 0.0904(14) 0.156(10) Uani d P 0.312(10) 1 E 2
H H18D 0.6135 1.1524 0.0439 0.234 Uiso calc PR 0.312(10) 1 E 2
H H18E 0.5741 1.0694 0.1105 0.234 Uiso calc PR 0.312(10) 1 E 2
H H18F 0.6617 1.0400 0.0580 0.234 Uiso calc PR 0.312(10) 1 E 2
C C17' 0.7098(17) 1.132(2) 0.1811(16) 0.099(10) Uani d P 0.312(10) 1 E 2
H H17C 0.7669 1.1615 0.1592 0.119 Uiso calc PR 0.312(10) 1 E 2
H H17D 0.6797 1.1873 0.2129 0.119 Uiso calc PR 0.312(10) 1 E 2
C C19 0.41398(18) 0.88519(17) 0.2671(2) 0.0536(6) Uani d . 1 1 E 2
H H19A 0.3650 0.9129 0.3021 0.064 Uiso calc R 1 1 E 2
H H19B 0.3777 0.8693 0.1981 0.064 Uiso calc R 1 1 E 2
C C20 0.49432(19) 0.96907(18) 0.26511(19) 0.0514(6) Uani d . 1 1 E 2
H H20A 0.5474 0.9382 0.2374 0.062 Uiso calc R 1 1 E 2
H H20B 0.4627 1.0245 0.2195 0.062 Uiso calc R 1 1 E 2
C C21 0.5432(2) 1.01699(19) 0.3666(2) 0.0540(7) Uani d . 1 1 E 2
H H21A 0.5752 0.9619 0.4125 0.065 Uiso calc R 1 1 E 2
H H21B 0.4905 1.0484 0.3945 0.065 Uiso calc R 1 1 E 2
C C22 0.6228(2) 1.1000(2) 0.3613(2) 0.0618(7) Uani d . 1 1 E 2
H H22A 0.5939 1.1500 0.3084 0.074 Uiso calc R 1 1 E 2
H H22B 0.6408 1.1377 0.4252 0.074 Uiso calc R 1 1 E 2
N N1 0.52069(13) 0.62938(13) 0.34288(12) 0.0348(4) Uani d . 1 1 F 2
N N2 0.45730(14) 0.78804(13) 0.31714(14) 0.0407(4) Uani d . 1 1 E 2
N N3 0.71500(15) 1.05383(16) 0.34053(15) 0.0490(5) Uani d . 1 1 E 2
N N4 0.83402(14) 1.00315(13) 0.26584(13) 0.0379(4) Uani d . 1 1 . 2
O O1 0.48724(12) 0.36689(12) 0.31780(11) 0.0484(4) Uani d . 1 1 F 2
O O2 0.40181(12) 0.43621(12) 0.17278(11) 0.0460(4) Uani d . 1 1 F 2
O O3 0.21788(14) 0.16868(13) -0.07723(11) 0.0565(5) Uani d . 1 1 G 2
O O4 0.15489(12) 0.02734(11) -0.01974(10) 0.0400(4) Uani d . 1 1 . 2
O O5 0.26148(12) 0.06464(12) 0.36316(10) 0.0482(4) Uani d . 1 1 H 2
H H5 0.2121 0.0257 0.3459 0.072 Uiso calc R 1 1 H 2
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'
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
O1 Zn1 O4 . 4_666 102.54(6) yes
O1 Zn1 N4 . 2_645 117.20(7) yes
O4 Zn1 N4 4_666 2_645 118.18(7) yes
O1 Zn1 N1 . . 115.96(7) yes
O4 Zn1 N1 4_666 . 98.33(6) yes
N4 Zn1 N1 2_645 . 103.59(7) yes
C2 C1 C6 . . 119.72(18) ?
C2 C1 C7 . . 119.17(18) ?
C6 C1 C7 . . 121.11(17) ?
C3 C2 C1 . . 120.38(19) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 119.76(18) ?
C2 C3 C8 . . 119.19(19) ?
C4 C3 C8 . . 121.04(18) ?
C5 C4 C3 . . 119.87(19) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
O5 C5 C6 . . 117.24(17) ?
O5 C5 C4 . . 122.36(19) ?
C6 C5 C4 . . 120.36(19) ?
C5 C6 C1 . . 119.87(18) ?
C5 C6 H6 . . 120.1 ?
C1 C6 H6 . . 120.1 ?
O2 C7 O1 . . 123.70(19) ?
O2 C7 C1 . . 119.78(18) ?
O1 C7 C1 . . 116.52(18) ?
O3 C8 O4 . . 123.61(19) ?
O3 C8 C3 . . 119.93(19) ?
O4 C8 C3 . . 116.46(18) ?
N1 C9 N2 . . 109.52(18) ?
N1 C9 C12 . . 125.47(19) ?
N2 C9 C12 . . 124.99(19) ?
C11 C10 N1 . . 109.3(2) ?
C11 C10 H10 . . 125.4 ?
N1 C10 H10 . . 125.4 ?
C10 C11 N2 . . 106.9(2) ?
C10 C11 H11 . . 126.5 ?
N2 C11 H11 . . 126.5 ?
C9 C12 C13 . . 116.1(2) ?
C9 C12 H12A . . 108.3 ?
C13 C12 H12A . . 108.3 ?
C9 C12 H12B . . 108.3 ?
C13 C12 H12B . . 108.3 ?
H12A C12 H12B . . 107.4 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 N3 . . 107.1(2) ?
C15 C14 H14 . . 126.4 ?
N3 C14 H14 . . 126.4 ?
C14 C15 N4 . . 109.7(2) ?
C14 C15 H15 . . 125.1 ?
N4 C15 H15 . . 125.1 ?
N4 C16 N3 . . 110.7(2) ?
N4 C16 C17' . . 126.3(9) ?
N3 C16 C17' . . 119.1(9) ?
N4 C16 C17 . . 123.1(4) ?
N3 C16 C17 . . 126.0(4) ?
C18 C17 C16 . . 111.6(6) ?
C18 C17 H17A . . 109.3 ?
C16 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
C16 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17' C18' H18D . . 109.5 ?
C17' C18' H18E . . 109.5 ?
H18D C18' H18E . . 109.5 ?
C17' C18' H18F . . 109.5 ?
H18D C18' H18F . . 109.5 ?
H18E C18' H18F . . 109.5 ?
C16 C17' C18' . . 115(2) ?
C16 C17' H17C . . 108.4 ?
C18' C17' H17C . . 108.4 ?
C16 C17' H17D . . 108.4 ?
C18' C17' H17D . . 108.4 ?
H17C C17' H17D . . 107.5 ?
N2 C19 C20 . . 113.23(19) ?
N2 C19 H19A . . 108.9 ?
C20 C19 H19A . . 108.9 ?
N2 C19 H19B . . 108.9 ?
C20 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C21 C20 C19 . . 115.1(2) ?
C21 C20 H20A . . 108.5 ?
C19 C20 H20A . . 108.5 ?
C21 C20 H20B . . 108.5 ?
C19 C20 H20B . . 108.5 ?
H20A C20 H20B . . 107.5 ?
C20 C21 C22 . . 113.4(2) ?
C20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
C20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
N3 C22 C21 . . 111.8(2) ?
N3 C22 H22A . . 109.3 ?
C21 C22 H22A . . 109.3 ?
N3 C22 H22B . . 109.3 ?
C21 C22 H22B . . 109.3 ?
H22A C22 H22B . . 107.9 ?
C9 N1 C10 . . 106.52(17) ?
C9 N1 Zn1 . . 132.81(14) ?
C10 N1 Zn1 . . 120.54(14) ?
C9 N2 C11 . . 107.76(18) ?
C9 N2 C19 . . 127.13(19) ?
C11 N2 C19 . . 125.11(19) ?
C16 N3 C14 . . 106.8(2) ?
C16 N3 C22 . . 129.2(2) ?
C14 N3 C22 . . 124.1(2) ?
C16 N4 C15 . . 105.6(2) ?
C16 N4 Zn1 . 2_655 127.12(15) ?
C15 N4 Zn1 . 2_655 127.13(17) ?
C7 O1 Zn1 . . 117.32(14) ?
C8 O4 Zn1 . 4_565 109.05(13) ?
C5 O5 H5 . . 109.5 ?
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 O1 . 1.9662(15) yes
Zn1 O4 4_666 1.9682(14) yes
Zn1 N4 2_645 2.0020(18) yes
Zn1 N1 . 2.0286(17) yes
C1 C2 . 1.390(3) ?
C1 C6 . 1.396(3) ?
C1 C7 . 1.500(3) ?
C2 C3 . 1.390(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.394(3) ?
C3 C8 . 1.504(3) ?
C4 C5 . 1.390(3) ?
C4 H4 . 0.9300 ?
C5 O5 . 1.372(2) ?
C5 C6 . 1.388(3) ?
C6 H6 . 0.9300 ?
C7 O2 . 1.243(2) ?
C7 O1 . 1.269(2) ?
C8 O3 . 1.231(3) ?
C8 O4 . 1.283(2) ?
C9 N1 . 1.333(2) ?
C9 N2 . 1.353(3) ?
C9 C12 . 1.490(3) ?
C10 C11 . 1.338(3) ?
C10 N1 . 1.381(3) ?
C10 H10 . 0.9300 ?
C11 N2 . 1.373(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.530(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.333(4) ?
C14 N3 . 1.362(3) ?
C14 H14 . 0.9300 ?
C15 N4 . 1.367(3) ?
C15 H15 . 0.9300 ?
C16 N4 . 1.322(3) ?
C16 N3 . 1.347(3) ?
C16 C17' . 1.40(3) ?
C16 C17 . 1.547(9) ?
C17 C18 . 1.486(12) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C18' C17' . 1.48(3) ?
C18' H18D . 0.9600 ?
C18' H18E . 0.9600 ?
C18' H18F . 0.9600 ?
C17' H17C . 0.9700 ?
C17' H17D . 0.9700 ?
C19 N2 . 1.467(3) ?
C19 C20 . 1.530(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.508(3) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.524(3) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 N3 . 1.466(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
N4 Zn1 2_655 2.0020(18) ?
O4 Zn1 4_565 1.9682(14) ?
O5 H5 . 0.8200 ?
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
C10 H10 O1 3_666 0.93 2.62 3.417(3) 144
C14 H14 O5 3_666 0.93 2.49 3.398(3) 166
O5 H5 O2 2_545 0.82 1.88 2.697(2) 171
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_4
_geom_torsion
C6 C1 C2 C3 . . -1.4(3)
C7 C1 C2 C3 . . 178.03(18)
C1 C2 C3 C4 . . 1.9(3)
C1 C2 C3 C8 . . -178.86(19)
C2 C3 C4 C5 . . -0.7(3)
C8 C3 C4 C5 . . -179.88(18)
C3 C4 C5 O5 . . -178.50(19)
C3 C4 C5 C6 . . -1.0(3)
O5 C5 C6 C1 . . 179.13(18)
C4 C5 C6 C1 . . 1.5(3)
C2 C1 C6 C5 . . -0.3(3)
C7 C1 C6 C5 . . -179.75(19)
C2 C1 C7 O2 . . 28.3(3)
C6 C1 C7 O2 . . -152.2(2)
C2 C1 C7 O1 . . -151.0(2)
C6 C1 C7 O1 . . 28.4(3)
C2 C3 C8 O3 . . -2.7(3)
C4 C3 C8 O3 . . 176.5(2)
C2 C3 C8 O4 . . 177.98(19)
C4 C3 C8 O4 . . -2.8(3)
N1 C10 C11 N2 . . -0.7(3)
N1 C9 C12 C13 . . -104.2(3)
N2 C9 C12 C13 . . 77.4(3)
N3 C14 C15 N4 . . -0.6(4)
N4 C16 C17 C18 . . -96.2(6)
N3 C16 C17 C18 . . 88.6(7)
C17' C16 C17 C18 . . 10(3)
N4 C16 C17' C18' . . 99.1(17)
N3 C16 C17' C18' . . -105.3(15)
C17 C16 C17' C18' . . 9.4(19)
N2 C19 C20 C21 . . -69.9(3)
C19 C20 C21 C22 . . 179.9(2)
C20 C21 C22 N3 . . -70.7(3)
N2 C9 N1 C10 . . 0.1(2)
C12 C9 N1 C10 . . -178.5(2)
N2 C9 N1 Zn1 . . -175.60(14)
C12 C9 N1 Zn1 . . 5.8(3)
C11 C10 N1 C9 . . 0.4(2)
C11 C10 N1 Zn1 . . 176.70(15)
O1 Zn1 N1 C9 . . -91.05(19)
O4 Zn1 N1 C9 4_666 . 160.56(18)
N4 Zn1 N1 C9 2_645 . 38.8(2)
O1 Zn1 N1 C10 . . 93.79(16)
O4 Zn1 N1 C10 4_666 . -14.60(17)
N4 Zn1 N1 C10 2_645 . -136.36(16)
N1 C9 N2 C11 . . -0.5(2)
C12 C9 N2 C11 . . 178.1(2)
N1 C9 N2 C19 . . 179.53(19)
C12 C9 N2 C19 . . -1.9(3)
C10 C11 N2 C9 . . 0.7(2)
C10 C11 N2 C19 . . -179.3(2)
C20 C19 N2 C9 . . -95.4(3)
C20 C19 N2 C11 . . 84.6(3)
N4 C16 N3 C14 . . 0.6(3)
C17' C16 N3 C14 . . -158.6(11)
C17 C16 N3 C14 . . 176.4(5)
N4 C16 N3 C22 . . -179.4(2)
C17' C16 N3 C22 . . 21.4(12)
C17 C16 N3 C22 . . -3.7(6)
C15 C14 N3 C16 . . 0.0(3)
C15 C14 N3 C22 . . 180.0(2)
C21 C22 N3 C16 . . 105.4(3)
C21 C22 N3 C14 . . -74.7(3)
N3 C16 N4 C15 . . -1.0(3)
C17' C16 N4 C15 . . 156.4(12)
C17 C16 N4 C15 . . -176.8(5)
N3 C16 N4 Zn1 . 2_655 -177.31(14)
C17' C16 N4 Zn1 . 2_655 -19.9(12)
C17 C16 N4 Zn1 . 2_655 6.8(5)
C14 C15 N4 C16 . . 0.9(3)
C14 C15 N4 Zn1 . 2_655 177.28(19)
O2 C7 O1 Zn1 . . -5.3(3)
C1 C7 O1 Zn1 . . 173.94(13)
O4 Zn1 O1 C7 4_666 . 168.10(15)
N4 Zn1 O1 C7 2_645 . -60.73(17)
N1 Zn1 O1 C7 . . 62.23(17)
O3 C8 O4 Zn1 . 4_565 -10.2(3)
C3 C8 O4 Zn1 . 4_565 169.17(14)
