#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:42:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202003.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_7202003
loop_
_publ_author_name
'Liu, Na'
'Wang, Yan-Qin'
'Gao, En-Qing'
'Chen, Zhen-Xia'
'Weng, Lin-Hong'
_publ_section_title
;
 Supramolecular architectures based on transition metal complexes with
 1-(3-pyridyl)-2-(4′-pyrimidyl)ethene
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              915
_journal_paper_doi               10.1039/b802044b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C22 H28 Cl2 N6 O13 Zn'
_chemical_formula_weight         720.77
_chemical_name_systematic
;
?
;
_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                102.5100(10)
_cell_angle_beta                 94.5720(10)
_cell_angle_gamma                103.0340(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9922(8)
_cell_length_b                   14.0221(13)
_cell_length_c                   14.1085(14)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.39
_cell_volume                     1490.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8385
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0577
_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)+(0.1072P)²+3.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                4769
_reflns_number_total             5712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802044b.txt
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202003
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21421(6) 0.73796(3) 0.27212(3) 0.03354(17) Uani 1 1 d . . .
C1 C 0.2373(6) 0.5759(3) 0.3812(3) 0.0364(9) Uani 1 1 d . . .
H1A H 0.2483 0.5416 0.3187 0.044 Uiso 1 1 calc R . .
C2 C 0.2018(6) 0.7185(3) 0.4835(3) 0.0404(9) Uani 1 1 d . . .
H2A H 0.1896 0.7842 0.4936 0.049 Uiso 1 1 calc R . .
C3 C 0.2049(7) 0.6752(3) 0.5619(3) 0.0464(11) Uani 1 1 d . . .
H3A H 0.1925 0.7110 0.6235 0.056 Uiso 1 1 calc R . .
C4 C 0.2262(6) 0.5793(3) 0.5492(3) 0.0439(10) Uani 1 1 d . . .
H4A H 0.2285 0.5494 0.6019 0.053 Uiso 1 1 calc R . .
C5 C 0.2445(5) 0.5272(3) 0.4561(3) 0.0353(9) Uani 1 1 d . . .
C6 C 0.2694(6) 0.4249(3) 0.4350(3) 0.0383(9) Uani 1 1 d . . .
H6A H 0.3054 0.4013 0.3752 0.046 Uiso 1 1 calc R . .
C7 C 0.2447(6) 0.3631(3) 0.4945(3) 0.0387(9) Uani 1 1 d . . .
H7A H 0.2136 0.3871 0.5557 0.046 Uiso 1 1 calc R . .
C8 C 0.2637(5) 0.2590(3) 0.4696(3) 0.0353(9) Uani 1 1 d . . .
C9 C 0.3448(6) 0.2212(3) 0.3916(3) 0.0417(10) Uani 1 1 d . . .
H9A H 0.3937 0.2616 0.3517 0.050 Uiso 1 1 calc R . .
C10 C 0.3503(6) 0.1219(4) 0.3757(4) 0.0474(11) Uani 1 1 d . . .
H11A H 0.4062 0.0958 0.3246 0.057 Uiso 1 1 calc R . .
C11 C 0.2044(6) 0.1037(3) 0.5027(4) 0.0452(10) Uani 1 1 d . . .
H10A H 0.1548 0.0624 0.5418 0.054 Uiso 1 1 calc R . .
C12 C 0.1983(5) 0.9031(3) 0.1637(3) 0.0345(8) Uani 1 1 d . . .
H12A H 0.1571 0.9302 0.2207 0.041 Uiso 1 1 calc R . .
C13 C 0.2839(6) 0.7719(3) 0.0710(3) 0.0409(10) Uani 1 1 d . . .
H13A H 0.3035 0.7078 0.0622 0.049 Uiso 1 1 calc R . .
C14 C 0.3117(6) 0.8221(4) -0.0027(3) 0.0452(10) Uani 1 1 d . . .
H14A H 0.3499 0.7923 -0.0597 0.054 Uiso 1 1 calc R . .
C15 C 0.2822(6) 0.9170(3) 0.0090(3) 0.0411(10) Uani 1 1 d . . .
H15A H 0.3016 0.9521 -0.0396 0.049 Uiso 1 1 calc R . .
C16 C 0.2228(5) 0.9595(3) 0.0946(3) 0.0350(8) Uani 1 1 d . . .
C17 C 0.1846(6) 1.0594(3) 0.1147(3) 0.0383(9) Uani 1 1 d . . .
H17A H 0.1395 1.0785 0.1726 0.046 Uiso 1 1 calc R . .
C18 C 0.2075(6) 1.1246(3) 0.0592(3) 0.0398(9) Uani 1 1 d . . .
H18A H 0.2538 1.1068 0.0014 0.048 Uiso 1 1 calc R . .
C19 C 0.1659(6) 1.2223(3) 0.0815(3) 0.0365(9) Uani 1 1 d . . .
C20 C 0.0852(6) 1.2569(3) 0.1617(3) 0.0434(10) Uani 1 1 d . . .
H20A H 0.0535 1.2174 0.2056 0.052 Uiso 1 1 calc R . .
C21 C 0.0542(6) 1.3498(3) 0.1737(4) 0.0476(11) Uani 1 1 d . . .
H21A H -0.0019 1.3725 0.2261 0.057 Uiso 1 1 calc R . .
C22 C 0.1756(7) 1.3716(3) 0.0392(4) 0.0493(11) Uani 1 1 d . . .
H22A H 0.2087 1.4122 -0.0037 0.059 Uiso 1 1 calc R . .
N1 N 0.2157(4) 0.6694(2) 0.3929(3) 0.0349(7) Uani 1 1 d . . .
N2 N 0.2791(5) 0.0616(3) 0.4300(3) 0.0478(9) Uani 1 1 d . . .
N3 N 0.1929(5) 0.1995(3) 0.5260(3) 0.0395(8) Uani 1 1 d . . .
N4 N 0.2302(5) 0.8115(2) 0.1540(3) 0.0348(7) Uani 1 1 d . . .
N5 N 0.1003(6) 1.4100(3) 0.1138(3) 0.0482(9) Uani 1 1 d . . .
N6 N 0.2085(5) 1.2813(3) 0.0195(3) 0.0426(8) Uani 1 1 d . . .
O1 O 0.4435(5) 0.6916(3) 0.2405(4) 0.0658(11) Uani 1 1 d D . .
H1WA H 0.527(7) 0.720(5) 0.216(5) 0.099 Uiso 1 1 d D . .
H1WB H 0.457(9) 0.637(3) 0.247(6) 0.099 Uiso 1 1 d D . .
O2 O -0.0151(4) 0.7802(3) 0.3061(2) 0.0427(7) Uani 1 1 d D . .
H2WA H -0.089(6) 0.774(5) 0.259(3) 0.064 Uiso 1 1 d D . .
H2WB H -0.059(7) 0.775(4) 0.357(3) 0.064 Uiso 1 1 d D . .
O3 O 0.3629(4) 0.8754(2) 0.3706(3) 0.0465(8) Uani 1 1 d D . .
H3WA H 0.331(8) 0.922(3) 0.401(4) 0.070 Uiso 1 1 d D . .
H3WB H 0.450(6) 0.889(4) 0.340(4) 0.070 Uiso 1 1 d D . .
O4 O 0.0587(4) 0.6049(2) 0.1753(3) 0.0445(7) Uani 1 1 d D . .
H4WA H 0.073(7) 0.548(3) 0.144(4) 0.067 Uiso 1 1 d D . .
H4WB H -0.036(5) 0.597(4) 0.196(4) 0.067 Uiso 1 1 d D . .
O5 O 0.7225(5) 0.7808(2) 0.1694(2) 0.0458(7) Uani 1 1 d D . .
H5WA H 0.721(8) 0.840(2) 0.175(4) 0.069 Uiso 1 1 d D . .
H5WB H 0.755(8) 0.762(4) 0.116(3) 0.069 Uiso 1 1 d D . .
Cl1 Cl 0.75975(15) 1.04930(8) 0.27117(8) 0.0464(3) Uani 1 1 d . . .
O6 O 0.9168(9) 1.1065(6) 0.3272(5) 0.1405(19) Uani 1 1 d . . .
O7 O 0.6670(8) 0.9999(5) 0.3295(6) 0.1256(14) Uani 1 1 d . . .
O8 O 0.8117(9) 0.9905(4) 0.1879(4) 0.1094(10) Uani 1 1 d . . .
O9 O 0.6835(9) 1.1208(4) 0.2401(4) 0.1043(19) Uani 1 1 d . . .
Cl2 Cl 0.61560(15) 0.45492(9) 0.19431(9) 0.0494(3) Uani 1 1 d . . .
O10 O 0.7692(6) 0.5158(5) 0.2522(3) 0.0990(19) Uani 1 1 d . . .
O11 O 0.6274(8) 0.4487(5) 0.0973(4) 0.1239(14) Uani 1 1 d . . .
O12 O 0.5868(9) 0.3569(4) 0.2103(5) 0.1138(12) Uani 1 1 d . . .
O13 O 0.4750(8) 0.4871(5) 0.2255(6) 0.1297(13) 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'
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
_geom_angle_publ_flag
O2 Zn1 O4 88.32(14) . . ?
O2 Zn1 O1 178.07(12) . . ?
O4 Zn1 O1 91.07(16) . . ?
O2 Zn1 N1 90.54(13) . . ?
O4 Zn1 N1 93.03(13) . . ?
O1 Zn1 N1 87.66(14) . . ?
O2 Zn1 N4 91.99(13) . . ?
O4 Zn1 N4 89.79(13) . . ?
O1 Zn1 N4 89.84(14) . . ?
N1 Zn1 N4 176.27(13) . . ?
O2 Zn1 O3 89.42(14) . . ?
O4 Zn1 O3 177.67(13) . . ?
O1 Zn1 O3 91.21(16) . . ?
N1 Zn1 O3 87.54(13) . . ?
N4 Zn1 O3 89.74(13) . . ?
N1 C1 C5 124.1(4) . . ?
N1 C1 H1A 117.9 . . ?
C5 C1 H1A 117.9 . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 H2A 118.8 . . ?
C3 C2 H2A 118.8 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C1 C5 C4 117.3(4) . . ?
C1 C5 C6 119.5(4) . . ?
C4 C5 C6 123.2(4) . . ?
C7 C6 C5 125.1(4) . . ?
C7 C6 H6A 117.5 . . ?
C5 C6 H6A 117.5 . . ?
C6 C7 C8 123.8(4) . . ?
C6 C7 H7A 118.1 . . ?
C8 C7 H7A 118.1 . . ?
N3 C8 C9 120.5(4) . . ?
N3 C8 C7 115.7(4) . . ?
C9 C8 C7 123.8(4) . . ?
C10 C9 C8 117.6(4) . . ?
C10 C9 H9A 121.2 . . ?
C8 C9 H9A 121.2 . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 H11A 118.6 . . ?
C9 C10 H11A 118.6 . . ?
N2 C11 N3 126.8(4) . . ?
N2 C11 H10A 116.6 . . ?
N3 C11 H10A 116.6 . . ?
N4 C12 C16 124.3(4) . . ?
N4 C12 H12A 117.9 . . ?
C16 C12 H12A 117.9 . . ?
N4 C13 C14 122.7(4) . . ?
N4 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C12 C16 C15 117.1(4) . . ?
C12 C16 C17 118.9(4) . . ?
C15 C16 C17 124.0(4) . . ?
C18 C17 C16 126.9(4) . . ?
C18 C17 H17A 116.6 . . ?
C16 C17 H17A 116.6 . . ?
C17 C18 C19 125.0(4) . . ?
C17 C18 H18A 117.5 . . ?
C19 C18 H18A 117.5 . . ?
N6 C19 C20 119.1(4) . . ?
N6 C19 C18 116.5(4) . . ?
C20 C19 C18 124.4(4) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
N5 C21 C20 123.2(4) . . ?
N5 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N6 C22 N5 126.6(4) . . ?
N6 C22 H22A 116.7 . . ?
N5 C22 H22A 116.7 . . ?
C1 N1 C2 117.4(4) . . ?
C1 N1 Zn1 120.6(3) . . ?
C2 N1 Zn1 122.0(3) . . ?
C11 N2 C10 115.6(4) . . ?
C11 N3 C8 116.6(4) . . ?
C13 N4 C12 117.4(3) . . ?
C13 N4 Zn1 121.4(3) . . ?
C12 N4 Zn1 121.0(3) . . ?
C22 N5 C21 115.1(4) . . ?
C22 N6 C19 117.8(4) . . ?
Zn1 O1 H1WA 129(5) . . ?
Zn1 O1 H1WB 122(5) . . ?
H1WA O1 H1WB 109(6) . . ?
Zn1 O2 H2WA 116(4) . . ?
Zn1 O2 H2WB 125(4) . . ?
H2WA O2 H2WB 112(5) . . ?
Zn1 O3 H3WA 130(5) . . ?
Zn1 O3 H3WB 100(4) . . ?
H3WA O3 H3WB 117(5) . . ?
Zn1 O4 H4WA 137(4) . . ?
Zn1 O4 H4WB 104(4) . . ?
H4WA O4 H4WB 111(5) . . ?
H5WA O5 H5WB 107(5) . . ?
O7 Cl1 O6 107.4(5) . . ?
O7 Cl1 O9 113.6(4) . . ?
O6 Cl1 O9 104.5(5) . . ?
O7 Cl1 O8 117.9(4) . . ?
O6 Cl1 O8 103.7(5) . . ?
O9 Cl1 O8 108.4(3) . . ?
O11 Cl2 O13 114.1(5) . . ?
O11 Cl2 O10 110.6(3) . . ?
O13 Cl2 O10 110.5(4) . . ?
O11 Cl2 O12 108.7(4) . . ?
O13 Cl2 O12 103.4(4) . . ?
O10 Cl2 O12 109.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.108(3) . ?
Zn1 O4 2.114(3) . ?
Zn1 O1 2.127(3) . ?
Zn1 N1 2.131(3) . ?
Zn1 N4 2.139(3) . ?
Zn1 O3 2.145(3) . ?
C1 N1 1.337(5) . ?
C1 C5 1.381(6) . ?
C1 H1A 0.9300 . ?
C2 N1 1.340(6) . ?
C2 C3 1.372(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.463(5) . ?
C6 C7 1.326(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.471(5) . ?
C7 H7A 0.9300 . ?
C8 N3 1.341(5) . ?
C8 C9 1.389(6) . ?
C9 C10 1.372(6) . ?
C9 H9A 0.9300 . ?
C10 N2 1.327(6) . ?
C10 H11A 0.9300 . ?
C11 N2 1.324(6) . ?
C11 N3 1.338(5) . ?
C11 H10A 0.9300 . ?
C12 N4 1.346(5) . ?
C12 C16 1.382(6) . ?
C12 H12A 0.9300 . ?
C13 N4 1.330(5) . ?
C13 C14 1.383(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.395(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.473(6) . ?
C17 C18 1.318(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.457(6) . ?
C18 H18A 0.9300 . ?
C19 N6 1.342(5) . ?
C19 C20 1.397(6) . ?
C20 C21 1.357(6) . ?
C20 H20A 0.9300 . ?
C21 N5 1.334(6) . ?
C21 H21A 0.9300 . ?
C22 N6 1.327(6) . ?
C22 N5 1.328(6) . ?
C22 H22A 0.9300 . ?
O1 H1WA 0.84(3) . ?
O1 H1WB 0.82(3) . ?
O2 H2WA 0.83(3) . ?
O2 H2WB 0.83(3) . ?
O3 H3WA 0.81(3) . ?
O3 H3WB 0.85(3) . ?
O4 H4WA 0.86(3) . ?
O4 H4WB 0.83(3) . ?
O5 H5WA 0.82(3) . ?
O5 H5WB 0.83(3) . ?
Cl1 O7 1.349(5) . ?
Cl1 O6 1.399(6) . ?
Cl1 O9 1.411(5) . ?
Cl1 O8 1.430(5) . ?
Cl2 O11 1.365(6) . ?
Cl2 O13 1.372(6) . ?
Cl2 O10 1.403(5) . ?
Cl2 O12 1.412(6) . ?
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
O1 H1WA O5 0.84(3) 1.84(3) 2.680(5) 175(8) .
O1 H1WB O13 0.82(3) 2.09(3) 2.898(7) 166(8) .
O2 H2WA O5 0.83(3) 1.92(3) 2.737(5) 167(6) 1_455
O2 H2WB N3 0.83(3) 2.05(3) 2.852(5) 162(6) 2_566
O3 H3WA N2 0.81(3) 2.05(4) 2.809(5) 157(6) 1_565
O3 H3WB O7 0.85(3) 2.09(4) 2.835(6) 145(5) .
O4 H4WA N5 0.86(3) 1.96(3) 2.786(5) 162(6) 1_545
O4 H4WB O10 0.83(3) 2.04(4) 2.788(6) 151(6) 1_455
O5 H5WA O8 0.82(3) 2.03(4) 2.814(6) 159(6) .
O5 H5WB N6 0.83(3) 1.94(3) 2.759(5) 170(6) 2_675
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
_geom_torsion_publ_flag
N1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
N1 C1 C5 C4 0.6(7) . . . . ?
N1 C1 C5 C6 -179.7(4) . . . . ?
C3 C4 C5 C1 -0.9(7) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C1 C5 C6 C7 -166.0(4) . . . . ?
C4 C5 C6 C7 13.7(7) . . . . ?
C5 C6 C7 C8 177.3(4) . . . . ?
C6 C7 C8 N3 -163.7(4) . . . . ?
C6 C7 C8 C9 14.6(7) . . . . ?
N3 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 C10 -178.8(4) . . . . ?
C8 C9 C10 N2 1.3(7) . . . . ?
N4 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
N4 C12 C16 C15 1.0(6) . . . . ?
N4 C12 C16 C17 -179.4(4) . . . . ?
C14 C15 C16 C12 0.5(6) . . . . ?
C14 C15 C16 C17 -179.1(4) . . . . ?
C12 C16 C17 C18 176.9(4) . . . . ?
C15 C16 C17 C18 -3.5(7) . . . . ?
C16 C17 C18 C19 179.3(4) . . . . ?
C17 C18 C19 N6 175.9(4) . . . . ?
C17 C18 C19 C20 -4.5(8) . . . . ?
N6 C19 C20 C21 -0.4(7) . . . . ?
C18 C19 C20 C21 180.0(4) . . . . ?
C19 C20 C21 N5 -1.4(8) . . . . ?
C5 C1 N1 C2 0.6(6) . . . . ?
C5 C1 N1 Zn1 178.2(3) . . . . ?
C3 C2 N1 C1 -1.6(7) . . . . ?
C3 C2 N1 Zn1 -179.1(4) . . . . ?
O2 Zn1 N1 C1 131.1(3) . . . . ?
O4 Zn1 N1 C1 42.8(3) . . . . ?
O1 Zn1 N1 C1 -48.2(3) . . . . ?
N4 Zn1 N1 C1 -96.2(18) . . . . ?
O3 Zn1 N1 C1 -139.5(3) . . . . ?
O2 Zn1 N1 C2 -51.4(3) . . . . ?
O4 Zn1 N1 C2 -139.8(3) . . . . ?
O1 Zn1 N1 C2 129.3(4) . . . . ?
N4 Zn1 N1 C2 81.2(19) . . . . ?
O3 Zn1 N1 C2 38.0(3) . . . . ?
N3 C11 N2 C10 0.4(8) . . . . ?
C9 C10 N2 C11 -1.2(7) . . . . ?
N2 C11 N3 C8 0.3(7) . . . . ?
C9 C8 N3 C11 -0.3(6) . . . . ?
C7 C8 N3 C11 178.2(4) . . . . ?
C14 C13 N4 C12 1.8(7) . . . . ?
C14 C13 N4 Zn1 -173.5(4) . . . . ?
C16 C12 N4 C13 -2.1(6) . . . . ?
C16 C12 N4 Zn1 173.2(3) . . . . ?
O2 Zn1 N4 C13 -142.2(3) . . . . ?
O4 Zn1 N4 C13 -53.9(3) . . . . ?
O1 Zn1 N4 C13 37.2(4) . . . . ?
N1 Zn1 N4 C13 85.2(19) . . . . ?
O3 Zn1 N4 C13 128.4(3) . . . . ?
O2 Zn1 N4 C12 42.6(3) . . . . ?
O4 Zn1 N4 C12 131.0(3) . . . . ?
O1 Zn1 N4 C12 -138.0(3) . . . . ?
N1 Zn1 N4 C12 -90.0(19) . . . . ?
O3 Zn1 N4 C12 -46.8(3) . . . . ?
N6 C22 N5 C21 -0.2(8) . . . . ?
C20 C21 N5 C22 1.7(7) . . . . ?
N5 C22 N6 C19 -1.6(8) . . . . ?
C20 C19 N6 C22 1.8(7) . . . . ?
C18 C19 N6 C22 -178.6(4) . . . . ?
