#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217589.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_7217589
loop_
_publ_author_name
'Hua, Ji-Ai'
'Zhao, Yue'
'Liu, Qing'
'Zhao, Dan'
'Chen, Kai'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(ii) coordination polymers with substituted benzenedicarboxylate and
 tripodal imidazole ligands: syntheses, structures and properties
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7536
_journal_paper_doi               10.1039/C4CE00835A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '[Zn2(C15H12N6)(C8H5NO4)SO4(H2O)2](H2O)5'
_chemical_formula_sum            'C23 H31 N7 O15 S Zn2'
_chemical_formula_weight         808.35
_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                104.387(2)
_cell_angle_beta                 98.557(2)
_cell_angle_gamma                96.306(2)
_cell_formula_units_Z            2
_cell_length_a                   7.999(10)
_cell_length_b                   11.703(5)
_cell_length_c                   17.386(2)
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.5
_cell_volume                     1541(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8655
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7717
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0368
_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)+(0.0540P)²+2.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4845
_reflns_number_total             5409
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216229
_cod_data_source_file            c4ce00835a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1540.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217589
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
Zn1 Zn 0.84866(5) 0.27693(3) 0.50822(2) 0.02639(11) Uani 1 1 d .
Zn2 Zn 0.81360(5) -0.13789(3) 0.08772(2) 0.02972(12) Uani 1 1 d .
C1 C 0.4140(4) 0.0706(3) 0.32639(18) 0.0241(6) Uani 1 1 d .
H1 H 0.4226 -0.0103 0.3119 0.029 Uiso 1 1 calc R
C2 C 0.4617(4) 0.1439(3) 0.27913(17) 0.0229(6) Uani 1 1 d .
C3 C 0.4499(4) 0.2642(3) 0.29985(18) 0.0247(6) Uani 1 1 d .
H3 H 0.4816 0.3122 0.2675 0.030 Uiso 1 1 calc R
C4 C 0.3898(4) 0.3116(2) 0.36990(17) 0.0221(6) Uani 1 1 d .
C5 C 0.3405(4) 0.2420(3) 0.41850(18) 0.0244(6) Uani 1 1 d .
H5 H 0.2999 0.2751 0.4652 0.029 Uiso 1 1 calc R
C6 C 0.3532(4) 0.1210(3) 0.39573(17) 0.0227(6) Uani 1 1 d .
C7 C 0.5444(4) 0.1476(3) 0.14588(19) 0.0299(7) Uani 1 1 d .
H7 H 0.5112 0.2196 0.1411 0.036 Uiso 1 1 calc R
C8 C 0.6196(4) 0.0741(3) 0.09447(19) 0.0291(7) Uani 1 1 d .
H8 H 0.6467 0.0867 0.0467 0.035 Uiso 1 1 calc R
C9 C 0.5936(4) -0.0076(3) 0.19087(19) 0.0294(7) Uani 1 1 d .
H9 H 0.5987 -0.0600 0.2233 0.035 Uiso 1 1 calc R
C10 C 0.2647(5) 0.0857(3) 0.5219(2) 0.0392(9) Uani 1 1 d .
H10 H 0.2701 0.1644 0.5516 0.047 Uiso 1 1 calc R
C11 C 0.2196(5) -0.0119(3) 0.5452(2) 0.0365(8) Uani 1 1 d .
H11 H 0.1881 -0.0123 0.5945 0.044 Uiso 1 1 calc R
C12 C 0.2773(4) -0.0719(3) 0.42637(19) 0.0302(7) Uani 1 1 d .
H12 H 0.2937 -0.1204 0.3778 0.036 Uiso 1 1 calc R
C13 C 0.4498(5) 0.5208(3) 0.3574(2) 0.0454(10) Uani 1 1 d .
H13 H 0.5207 0.5087 0.3193 0.054 Uiso 1 1 calc R
C14 C 0.3978(5) 0.6233(3) 0.3909(2) 0.0422(9) Uani 1 1 d .
H14 H 0.4261 0.6953 0.3789 0.051 Uiso 1 1 calc R
C15 C 0.2876(4) 0.4933(3) 0.44410(18) 0.0265(6) Uani 1 1 d .
H15 H 0.2272 0.4572 0.4758 0.032 Uiso 1 1 calc R
C16 C 0.9667(4) 0.3568(3) 0.23315(19) 0.0308(7) Uani 1 1 d .
H16 H 0.9475 0.4350 0.2520 0.037 Uiso 1 1 calc R
C17 C 1.0115(4) 0.3185(3) 0.15848(19) 0.0319(7) Uani 1 1 d .
H17 H 1.0219 0.3719 0.1271 0.038 Uiso 1 1 calc R
C18 C 1.0418(4) 0.2018(3) 0.12865(17) 0.0252(6) Uani 1 1 d .
C19 C 1.0292(4) 0.1220(3) 0.17664(17) 0.0231(6) Uani 1 1 d .
C20 C 0.9826(4) 0.1605(3) 0.25160(17) 0.0235(6) Uani 1 1 d .
H20 H 0.9726 0.1077 0.2834 0.028 Uiso 1 1 calc R
C21 C 0.9505(4) 0.2765(3) 0.28005(17) 0.0242(6) Uani 1 1 d .
C22 C 1.0915(4) 0.1665(3) 0.04723(18) 0.0279(7) Uani 1 1 d .
C23 C 0.9024(4) 0.3164(3) 0.36159(18) 0.0268(6) Uani 1 1 d .
N1 N 0.6510(3) -0.0228(2) 0.12260(15) 0.0273(6) Uani 1 1 d .
N2 N 0.5261(3) 0.0946(2) 0.20751(15) 0.0242(5) Uani 1 1 d .
N3 N 0.2271(3) -0.1119(2) 0.48487(15) 0.0276(6) Uani 1 1 d .
N4 N 0.3017(3) 0.0479(2) 0.44580(15) 0.0239(5) Uani 1 1 d .
N5 N 0.2968(3) 0.6066(2) 0.44532(15) 0.0280(6) Uani 1 1 d .
N6 N 0.3770(3) 0.4365(2) 0.39091(15) 0.0253(5) Uani 1 1 d .
N7 N 1.0508(3) 0.0004(2) 0.14823(15) 0.0290(6) Uani 1 1 d .
H7A H 1.1031 -0.0219 0.1905 0.035 Uiso 1 1 calc R
H7B H 1.1228 -0.0033 0.1128 0.035 Uiso 1 1 calc R
O1 O 0.8724(4) 0.4183(2) 0.38901(14) 0.0417(6) Uani 1 1 d .
O2 O 0.8950(4) 0.2369(2) 0.40055(14) 0.0403(6) Uani 1 1 d .
O3 O 1.0461(3) 0.2231(2) -0.00394(13) 0.0363(5) Uani 1 1 d .
O4 O 1.1792(3) 0.0848(2) 0.03056(13) 0.0348(5) Uani 1 1 d .
O5 O 0.8751(4) -0.2152(3) 0.31703(17) 0.0612(8) Uani 1 1 d .
O6 O 0.8211(3) -0.2141(2) 0.17925(14) 0.0411(6) Uani 1 1 d .
O7 O 1.1083(4) -0.1502(3) 0.2544(2) 0.0658(9) Uani 1 1 d .
O8 O 0.9823(4) -0.3556(3) 0.2199(2) 0.0601(8) Uani 1 1 d .
O1W O 1.0775(3) 0.3416(2) 0.58068(14) 0.0352(5) Uani 1 1 d .
H1WA H 1.0836 0.4137 0.6001 0.053 Uiso 1 1 d R
H1WB H 1.0949 0.3103 0.6226 0.053 Uiso 1 1 d R
O2W O 0.6084(3) -0.2877(2) 0.02327(15) 0.0432(6) Uani 1 1 d .
H2WA H 0.5156 -0.2696 0.0323 0.065 Uiso 1 1 d R
H2WB H 0.5919 -0.3342 -0.0317 0.065 Uiso 1 1 d R
O3W O 0.4531(4) 0.4145(3) 0.14338(18) 0.0583(8) Uani 1 1 d .
H3WA H 0.5569 0.4550 0.1448 0.087 Uiso 1 1 d R
H3WB H 0.4069 0.4758 0.1527 0.087 Uiso 1 1 d R
O4W O 0.2594(4) 0.6815(3) 0.02716(19) 0.0624(8) Uani 1 1 d .
H4WB H 0.1615 0.7197 0.0230 0.094 Uiso 1 1 d R
H4WA H 0.2402 0.6175 -0.0203 0.094 Uiso 1 1 d R
O5W O 0.2901(4) 0.6130(3) 0.17035(19) 0.0600(8) Uani 1 1 d .
H5WB H 0.2797 0.6344 0.1226 0.090 Uiso 1 1 d R
H5WA H 0.1948 0.6199 0.1908 0.090 Uiso 1 1 d R
O6W O 0.5162(4) 0.7982(2) 0.28989(16) 0.0481(7) Uani 1 1 d .
H6WA H 0.4572 0.7446 0.2502 0.072 Uiso 1 1 d R
H6WB H 0.6321 0.7835 0.2879 0.072 Uiso 1 1 d R
O7W O 0.2715(4) 0.4771(3) 0.9097(2) 0.0682(9) Uani 1 1 d .
H7WA H 0.1886 0.4327 0.8613 0.102 Uiso 1 1 d R
H7WB H 0.3099 0.4032 0.9160 0.102 Uiso 1 1 d R
S1 S 0.94998(12) -0.23190(8) 0.24375(5) 0.0369(2) 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'
S S 0.1246 0.1234 '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
O2 Zn1 N5 127.89(10) . 2_666
O2 Zn1 N3 98.39(10) . 2_656
N5 Zn1 N3 112.93(11) 2_666 2_656
O2 Zn1 O1W 105.54(11) . .
N5 Zn1 O1W 102.11(11) 2_666 .
N3 Zn1 O1W 109.14(10) 2_656 .
O6 Zn2 N1 97.74(11) . .
O6 Zn2 O3 109.84(10) . 2_755
N1 Zn2 O3 152.06(10) . 2_755
O6 Zn2 O2W 85.11(10) . .
N1 Zn2 O2W 94.40(11) . .
O3 Zn2 O2W 83.87(10) 2_755 .
O6 Zn2 N7 94.33(10) . .
N1 Zn2 N7 93.27(11) . .
O3 Zn2 N7 89.12(10) 2_755 .
O2W Zn2 N7 172.31(9) . .
O6 Zn2 O4 168.72(10) . 2_755
N1 Zn2 O4 92.63(9) . 2_755
O3 Zn2 O4 59.53(9) 2_755 2_755
O2W Zn2 O4 89.69(9) . 2_755
N7 Zn2 O4 89.48(9) . 2_755
O6 Zn2 C22 139.59(11) . 2_755
N1 Zn2 C22 122.01(11) . 2_755
O3 Zn2 C22 30.06(10) 2_755 2_755
O2W Zn2 C22 84.93(10) . 2_755
N7 Zn2 C22 90.60(10) . 2_755
O4 Zn2 C22 29.53(9) 2_755 2_755
C6 C1 C2 118.4(3) . .
C6 C1 H1 120.8 . .
C2 C1 H1 120.8 . .
C3 C2 C1 121.6(3) . .
C3 C2 N2 118.8(3) . .
C1 C2 N2 119.6(3) . .
C2 C3 C4 118.5(3) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 121.9(3) . .
C5 C4 N6 119.9(3) . .
C3 C4 N6 118.2(2) . .
C4 C5 C6 118.2(3) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
C1 C6 C5 121.5(3) . .
C1 C6 N4 120.0(3) . .
C5 C6 N4 118.6(3) . .
C8 C7 N2 106.0(3) . .
C8 C7 H7 127.0 . .
N2 C7 H7 127.0 . .
C7 C8 N1 110.0(3) . .
C7 C8 H8 125.0 . .
N1 C8 H8 125.0 . .
N1 C9 N2 110.6(3) . .
N1 C9 H9 124.7 . .
N2 C9 H9 124.7 . .
C11 C10 N4 107.1(3) . .
C11 C10 H10 126.5 . .
N4 C10 H10 126.5 . .
C10 C11 N3 109.4(3) . .
C10 C11 H11 125.3 . .
N3 C11 H11 125.3 . .
N3 C12 N4 111.3(3) . .
N3 C12 H12 124.3 . .
N4 C12 H12 124.3 . .
C14 C13 N6 106.2(3) . .
C14 C13 H13 126.9 . .
N6 C13 H13 126.9 . .
C13 C14 N5 110.0(3) . .
C13 C14 H14 125.0 . .
N5 C14 H14 125.0 . .
N5 C15 N6 110.9(3) . .
N5 C15 H15 124.5 . .
N6 C15 H15 124.5 . .
C17 C16 C21 119.0(3) . .
C17 C16 H16 120.5 . .
C21 C16 H16 120.5 . .
C16 C17 C18 121.8(3) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C17 C18 C19 119.1(3) . .
C17 C18 C22 119.0(3) . .
C19 C18 C22 121.9(3) . .
C20 C19 C18 119.0(3) . .
C20 C19 N7 119.0(3) . .
C18 C19 N7 121.8(3) . .
C19 C20 C21 121.3(3) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C16 119.8(3) . .
C20 C21 C23 120.3(3) . .
C16 C21 C23 119.9(3) . .
O4 C22 O3 120.5(3) . .
O4 C22 C18 120.7(3) . .
O3 C22 C18 118.7(3) . .
O4 C22 Zn2 65.00(16) . 2_755
O3 C22 Zn2 55.73(15) . 2_755
C18 C22 Zn2 172.0(2) . 2_755
O1 C23 O2 122.6(3) . .
O1 C23 C21 122.4(3) . .
O2 C23 C21 115.0(3) . .
C9 N1 C8 106.2(2) . .
C9 N1 Zn2 124.3(2) . .
C8 N1 Zn2 127.1(2) . .
C9 N2 C7 107.2(2) . .
C9 N2 C2 126.2(2) . .
C7 N2 C2 126.4(2) . .
C12 N3 C11 105.7(3) . .
C12 N3 Zn1 131.8(2) . 2_656
C11 N3 Zn1 122.2(2) . 2_656
C12 N4 C10 106.5(2) . .
C12 N4 C6 126.3(2) . .
C10 N4 C6 127.3(2) . .
C15 N5 C14 106.1(3) . .
C15 N5 Zn1 128.3(2) . 2_666
C14 N5 Zn1 123.8(2) . 2_666
C15 N6 C13 106.8(3) . .
C15 N6 C4 127.0(2) . .
C13 N6 C4 126.1(3) . .
C19 N7 Zn2 118.40(19) . .
C19 N7 H7A 107.7 . .
Zn2 N7 H7A 107.7 . .
C19 N7 H7B 107.7 . .
Zn2 N7 H7B 107.7 . .
H7A N7 H7B 107.1 . .
C23 O2 Zn1 120.0(2) . .
C22 O3 Zn2 94.21(19) . 2_755
C22 O4 Zn2 85.47(18) . 2_755
S1 O6 Zn2 138.27(16) . .
Zn1 O1W H1WA 109.5 . .
Zn1 O1W H1WB 113.3 . .
H1WA O1W H1WB 106.0 . .
Zn2 O2W H2WA 109.6 . .
Zn2 O2W H2WB 127.8 . .
H2WA O2W H2WB 107.8 . .
H3WA O3W H3WB 93.9 . .
H4WB O4W H4WA 104.9 . .
H5WB O5W H5WA 110.3 . .
H6WA O6W H6WB 103.7 . .
H7WA O7W H7WB 90.5 . .
O7 S1 O5 113.0(2) . .
O7 S1 O8 109.8(2) . .
O5 S1 O8 108.24(18) . .
O7 S1 O6 110.01(16) . .
O5 S1 O6 107.48(17) . .
O8 S1 O6 108.17(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.916(2) .
Zn1 N5 1.987(3) 2_666
Zn1 N3 1.998(3) 2_656
Zn1 O1W 2.011(3) .
Zn2 O6 2.005(2) .
Zn2 N1 2.021(3) .
Zn2 O3 2.094(2) 2_755
Zn2 O2W 2.206(3) .
Zn2 N7 2.283(3) .
Zn2 O4 2.298(2) 2_755
Zn2 C22 2.528(3) 2_755
C1 C6 1.386(4) .
C1 C2 1.389(4) .
C1 H1 0.9300 .
C2 C3 1.381(4) .
C2 N2 1.431(4) .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.379(4) .
C4 N6 1.435(4) .
C5 C6 1.392(4) .
C5 H5 0.9300 .
C6 N4 1.434(4) .
C7 C8 1.339(4) .
C7 N2 1.382(4) .
C7 H7 0.9300 .
C8 N1 1.375(4) .
C8 H8 0.9300 .
C9 N1 1.314(4) .
C9 N2 1.350(4) .
C9 H9 0.9300 .
C10 C11 1.335(5) .
C10 N4 1.374(4) .
C10 H10 0.9300 .
C11 N3 1.378(4) .
C11 H11 0.9300 .
C12 N3 1.315(4) .
C12 N4 1.343(4) .
C12 H12 0.9300 .
C13 C14 1.336(5) .
C13 N6 1.383(4) .
C13 H13 0.9300 .
C14 N5 1.368(4) .
C14 H14 0.9300 .
C15 N5 1.314(4) .
C15 N6 1.344(4) .
C15 H15 0.9300 .
C16 C17 1.378(4) .
C16 C21 1.397(4) .
C16 H16 0.9300 .
C17 C18 1.397(4) .
C17 H17 0.9300 .
C18 C19 1.404(4) .
C18 C22 1.498(4) .
C19 C20 1.389(4) .
C19 N7 1.425(4) .
C20 C21 1.390(4) .
C20 H20 0.9300 .
C21 C23 1.499(4) .
C22 O4 1.250(4) .
C22 O3 1.270(4) .
C22 Zn2 2.528(3) 2_755
C23 O1 1.233(4) .
C23 O2 1.280(4) .
N3 Zn1 1.998(3) 2_656
N5 Zn1 1.987(3) 2_666
N7 H7A 0.9000 .
N7 H7B 0.9000 .
O3 Zn2 2.094(2) 2_755
O4 Zn2 2.298(2) 2_755
O5 S1 1.466(3) .
O6 S1 1.477(3) .
O7 S1 1.459(3) .
O8 S1 1.467(3) .
O1W H1WA 0.8200 .
O1W H1WB 0.8934 .
O2W H2WA 0.8200 .
O2W H2WB 0.9563 .
O3W H3WA 0.9036 .
O3W H3WB 0.8334 .
O4W H4WB 0.9458 .
O4W H4WA 0.9468 .
O5W H5WB 0.9203 .
O5W H5WA 0.8913 .
O6W H6WA 0.8460 .
O6W H6WB 0.9649 .
O7W H7WA 0.9795 .
O7W H7WB 0.9749 .
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
C6 C1 C2 C3 0.1(4) . .
C6 C1 C2 N2 179.6(3) . .
C1 C2 C3 C4 0.4(4) . .
N2 C2 C3 C4 -179.1(3) . .
C2 C3 C4 C5 -0.6(5) . .
C2 C3 C4 N6 -179.7(3) . .
C3 C4 C5 C6 0.3(5) . .
N6 C4 C5 C6 179.4(3) . .
C2 C1 C6 C5 -0.4(4) . .
C2 C1 C6 N4 179.6(3) . .
C4 C5 C6 C1 0.2(4) . .
C4 C5 C6 N4 -179.8(3) . .
N2 C7 C8 N1 -0.7(4) . .
N4 C10 C11 N3 -0.1(4) . .
N6 C13 C14 N5 1.0(5) . .
C21 C16 C17 C18 -0.2(5) . .
C16 C17 C18 C19 -1.2(5) . .
C16 C17 C18 C22 -179.5(3) . .
C17 C18 C19 C20 1.7(4) . .
C22 C18 C19 C20 180.0(3) . .
C17 C18 C19 N7 177.1(3) . .
C22 C18 C19 N7 -4.7(5) . .
C18 C19 C20 C21 -0.8(4) . .
N7 C19 C20 C21 -176.3(3) . .
C19 C20 C21 C16 -0.6(5) . .
C19 C20 C21 C23 -179.3(3) . .
C17 C16 C21 C20 1.2(5) . .
C17 C16 C21 C23 179.8(3) . .
C17 C18 C22 O4 152.9(3) . .
C19 C18 C22 O4 -25.4(5) . .
C17 C18 C22 O3 -25.5(4) . .
C19 C18 C22 O3 156.2(3) . .
C17 C18 C22 Zn2 18.9(18) . 2_755
C19 C18 C22 Zn2 -159.4(15) . 2_755
C20 C21 C23 O1 -179.8(3) . .
C16 C21 C23 O1 1.6(5) . .
C20 C21 C23 O2 0.3(4) . .
C16 C21 C23 O2 -178.4(3) . .
N2 C9 N1 C8 0.3(4) . .
N2 C9 N1 Zn2 163.7(2) . .
C7 C8 N1 C9 0.3(4) . .
C7 C8 N1 Zn2 -162.5(2) . .
O6 Zn2 N1 C9 5.3(3) . .
O3 Zn2 N1 C9 176.2(2) 2_755 .
O2W Zn2 N1 C9 91.0(3) . .
N7 Zn2 N1 C9 -89.5(3) . .
O4 Zn2 N1 C9 -179.2(3) 2_755 .
C22 Zn2 N1 C9 177.7(2) 2_755 .
O6 Zn2 N1 C8 165.2(3) . .
O3 Zn2 N1 C8 -23.9(4) 2_755 .
O2W Zn2 N1 C8 -109.1(3) . .
N7 Zn2 N1 C8 70.4(3) . .
O4 Zn2 N1 C8 -19.2(3) 2_755 .
C22 Zn2 N1 C8 -22.4(3) 2_755 .
N1 C9 N2 C7 -0.7(4) . .
N1 C9 N2 C2 -175.7(3) . .
C8 C7 N2 C9 0.9(4) . .
C8 C7 N2 C2 175.8(3) . .
C3 C2 N2 C9 158.8(3) . .
C1 C2 N2 C9 -20.7(5) . .
C3 C2 N2 C7 -15.2(5) . .
C1 C2 N2 C7 165.3(3) . .
N4 C12 N3 C11 -0.2(4) . .
N4 C12 N3 Zn1 174.3(2) . 2_656
C10 C11 N3 C12 0.2(4) . .
C10 C11 N3 Zn1 -175.0(3) . 2_656
N3 C12 N4 C10 0.2(4) . .
N3 C12 N4 C6 -178.8(3) . .
C11 C10 N4 C12 -0.1(4) . .
C11 C10 N4 C6 178.9(3) . .
C1 C6 N4 C12 -12.4(5) . .
C5 C6 N4 C12 167.7(3) . .
C1 C6 N4 C10 168.9(3) . .
C5 C6 N4 C10 -11.0(5) . .
N6 C15 N5 C14 -0.4(4) . .
N6 C15 N5 Zn1 164.7(2) . 2_666
C13 C14 N5 C15 -0.4(5) . .
C13 C14 N5 Zn1 -166.3(3) . 2_666
N5 C15 N6 C13 1.0(4) . .
N5 C15 N6 C4 -176.6(3) . .
C14 C13 N6 C15 -1.2(4) . .
C14 C13 N6 C4 176.4(3) . .
C5 C4 N6 C15 -15.7(5) . .
C3 C4 N6 C15 163.5(3) . .
C5 C4 N6 C13 167.1(3) . .
C3 C4 N6 C13 -13.7(5) . .
C20 C19 N7 Zn2 82.5(3) . .
C18 C19 N7 Zn2 -92.9(3) . .
O6 Zn2 N7 C19 -109.5(2) . .
N1 Zn2 N7 C19 -11.4(2) . .
O3 Zn2 N7 C19 140.7(2) 2_755 .
O2W Zn2 N7 C19 165.0(6) . .
O4 Zn2 N7 C19 81.2(2) 2_755 .
C22 Zn2 N7 C19 110.7(2) 2_755 .
O1 C23 O2 Zn1 -3.7(5) . .
C21 C23 O2 Zn1 176.3(2) . .
N5 Zn1 O2 C23 32.8(3) 2_666 .
N3 Zn1 O2 C23 160.6(3) 2_656 .
O1W Zn1 O2 C23 -86.7(3) . .
O4 C22 O3 Zn2 -5.2(3) . 2_755
C18 C22 O3 Zn2 173.2(2) . 2_755
O3 C22 O4 Zn2 4.7(3) . 2_755
C18 C22 O4 Zn2 -173.6(3) . 2_755
N1 Zn2 O6 S1 -122.0(2) . .
O3 Zn2 O6 S1 62.6(3) 2_755 .
O2W Zn2 O6 S1 144.2(3) . .
N7 Zn2 O6 S1 -28.1(3) . .
O4 Zn2 O6 S1 81.4(6) 2_755 .
C22 Zn2 O6 S1 68.0(3) 2_755 .
Zn2 O6 S1 O7 16.8(3) . .
Zn2 O6 S1 O5 140.2(3) . .
Zn2 O6 S1 O8 -103.1(3) . .
