#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:24:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/54/7235484.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_7235484
loop_
_publ_author_name
'Li, Min'
'Peng, Yan-Fen'
'Zhao, Shan'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Syntheses, structures and properties of two zinc coordination polymers
 based on bis(triazole) and sulfoisophthalate
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              14241
_journal_paper_doi               10.1039/c4ra00531g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C64 H80 N18 O21 S2 Zn3'
_chemical_formula_weight         1697.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                107.408(4)
_cell_angle_beta                 99.937(3)
_cell_angle_gamma                104.264(3)
_cell_formula_units_Z            1
_cell_length_a                   9.691(2)
_cell_length_b                   14.157(4)
_cell_length_c                   16.055(4)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1963.4(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18976
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0624
_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)+(0.0921P)²+3.8601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                5993
_reflns_number_total             7139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00531g2.cif
_cod_data_source_block           Zn-tmtz-sip(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1963.4(9)
_cod_database_code               7235484
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 0.80800(5) 0.90897(4) 0.93976(3) 0.02576(18) Uani 1 1 d .
Zn2 Zn 0.5000 0.5000 0.5000 0.0320(2) Uani 1 2 d S
S1 S 0.98870(13) 0.48582(9) 0.70239(8) 0.0353(3) Uani 1 1 d .
O1 O 0.9487(4) 0.8558(3) 0.8765(2) 0.0367(8) Uani 1 1 d .
O2 O 1.1745(4) 0.9556(2) 0.9644(2) 0.0392(8) Uani 1 1 d .
O3 O 1.5975(3) 0.8350(3) 0.9166(2) 0.0422(9) Uani 1 1 d .
O4 O 1.5707(4) 0.7076(3) 0.7887(3) 0.0602(12) Uani 1 1 d .
O5 O 1.0761(4) 0.4171(3) 0.6937(3) 0.0533(10) Uani 1 1 d .
O6 O 0.8792(5) 0.4626(3) 0.7506(3) 0.0685(13) Uani 1 1 d .
O7 O 0.9247(6) 0.4946(3) 0.6175(3) 0.0727(14) Uani 1 1 d .
O8 O 0.5740(4) 0.4060(3) 0.3965(2) 0.0452(9) Uani 1 1 d D
H1W H 0.658(4) 0.391(4) 0.407(3) 0.054 Uiso 1 1 d D
H2W H 0.530(5) 0.365(4) 0.3391(18) 0.054 Uiso 1 1 d D
O9 O 0.5997(4) 0.4472(3) 0.5971(3) 0.0454(9) Uani 1 1 d D
H3W H 0.698(2) 0.468(5) 0.614(3) 0.054 Uiso 1 1 d D
H4W H 0.576(5) 0.442(5) 0.647(2) 0.054 Uiso 1 1 d D
O10 O 0.8346(5) 0.3659(4) 0.4383(3) 0.0619(12) Uani 1 1 d D
H5W H 0.883(6) 0.411(4) 0.4939(18) 0.074 Uiso 1 1 d D
H6W H 0.897(6) 0.379(5) 0.405(3) 0.074 Uiso 1 1 d D
O11 O 0.5137(18) 0.4804(12) 0.7529(8) 0.127(5) Uani 0.50 1 d P
N1 N 0.9563(6) 0.7586(3) 1.1152(3) 0.0488(12) Uani 1 1 d .
N2 N 0.9134(7) 0.8274(4) 1.1745(3) 0.0655(15) Uani 1 1 d .
N3 N 0.8731(5) 0.8466(3) 1.0401(3) 0.0367(9) Uani 1 1 d .
N4 N 0.7373(4) 1.0120(3) 0.7180(3) 0.0367(9) Uani 1 1 d .
N5 N 0.6577(6) 1.0616(4) 0.7660(3) 0.0529(13) Uani 1 1 d .
N6 N 0.7589(5) 0.9744(3) 0.8398(3) 0.0372(10) Uani 1 1 d .
N7 N 0.1143(5) 0.2644(3) 0.4761(3) 0.0379(10) Uani 1 1 d .
N8 N 0.1145(5) 0.2292(3) 0.3871(3) 0.0419(10) Uani 1 1 d .
N9 N 0.2982(4) 0.3792(3) 0.4653(3) 0.0341(9) Uani 1 1 d .
C1 C 1.0125(9) 0.5922(5) 1.0673(4) 0.0599(18) Uani 1 1 d .
C2 C 1.1315(9) 0.5848(5) 1.0324(4) 0.0664(19) Uani 1 1 d .
C3 C 1.1186(9) 0.4896(5) 0.9650(4) 0.0652(19) Uani 1 1 d .
C4 C 1.0266(9) 0.6897(5) 1.1453(4) 0.067(2) Uani 1 1 d .
H4A H 0.9814 0.6695 1.1894 0.081 Uiso 1 1 calc R
H4B H 1.1304 0.7274 1.1748 0.081 Uiso 1 1 calc R
C5 C 1.2721(11) 0.6770(6) 1.0631(7) 0.103(3) Uani 1 1 d .
H5A H 1.3275 0.6855 1.1220 0.155 Uiso 1 1 calc R
H5B H 1.2471 0.7392 1.0659 0.155 Uiso 1 1 calc R
H5C H 1.3305 0.6646 1.0209 0.155 Uiso 1 1 calc R
C6 C 1.2516(10) 0.4781(6) 0.9308(5) 0.084(2) Uani 1 1 d .
H6A H 1.2987 0.5405 0.9211 0.126 Uiso 1 1 calc R
H6B H 1.2206 0.4197 0.8748 0.126 Uiso 1 1 calc R
H6C H 1.3199 0.4668 0.9748 0.126 Uiso 1 1 calc R
C7 C 0.8642(8) 0.8777(5) 1.1258(4) 0.0571(16) Uani 1 1 d .
H7A H 0.8260 0.9311 1.1490 0.069 Uiso 1 1 calc R
C8 C 0.9336(7) 0.7718(4) 1.0369(4) 0.0468(14) Uani 1 1 d .
H8A H 0.9568 0.7337 0.9862 0.056 Uiso 1 1 calc R
C9 C 0.6231(5) 1.0132(4) 0.5668(3) 0.0324(10) Uani 1 1 d .
C10 C 0.5271(5) 0.9129(4) 0.5143(3) 0.0331(11) Uani 1 1 d .
C11 C 0.4047(6) 0.8994(4) 0.4458(3) 0.0330(10) Uani 1 1 d .
C12 C 0.7623(6) 1.0256(4) 0.6340(3) 0.0386(12) Uani 1 1 d .
H12A H 0.8075 0.9750 0.6057 0.046 Uiso 1 1 calc R
H12B H 0.8313 1.0946 0.6491 0.046 Uiso 1 1 calc R
C13 C 0.5523(7) 0.8180(4) 0.5312(4) 0.0547(15) Uani 1 1 d .
H13A H 0.5001 0.8026 0.5737 0.082 Uiso 1 1 calc R
H13B H 0.6560 0.8318 0.5554 0.082 Uiso 1 1 calc R
H13C H 0.5168 0.7593 0.4752 0.082 Uiso 1 1 calc R
C14 C 0.3080(7) 0.7895(4) 0.3858(4) 0.0548(15) Uani 1 1 d .
H14A H 0.3557 0.7605 0.3414 0.082 Uiso 1 1 calc R
H14B H 0.2145 0.7913 0.3558 0.082 Uiso 1 1 calc R
H14C H 0.2925 0.7470 0.4222 0.082 Uiso 1 1 calc R
C15 C 0.6727(7) 1.0360(5) 0.8375(4) 0.0495(14) Uani 1 1 d .
H15A H 0.6280 1.0582 0.8833 0.059 Uiso 1 1 calc R
C16 C 0.7961(6) 0.9613(4) 0.7629(3) 0.0374(11) Uani 1 1 d .
H16A H 0.8558 0.9217 0.7432 0.045 Uiso 1 1 calc R
C17 C 0.0033(6) 0.0995(4) 0.5027(4) 0.0411(12) Uani 1 1 d .
C18 C 0.1076(6) 0.0874(4) 0.5669(4) 0.0453(14) Uani 1 1 d .
C19 C 0.1033(6) -0.0134(4) 0.5641(4) 0.0433(13) Uani 1 1 d .
C20 C 0.0012(6) 0.2092(4) 0.5110(4) 0.0494(14) Uani 1 1 d .
H20A H -0.0955 0.2047 0.4782 0.059 Uiso 1 1 calc R
H20B H 0.0163 0.2497 0.5742 0.059 Uiso 1 1 calc R
C21 C 0.2248(8) 0.1812(5) 0.6401(4) 0.0612(17) Uani 1 1 d .
H21A H 0.2499 0.2369 0.6174 0.092 Uiso 1 1 calc R
H21B H 0.3112 0.1625 0.6575 0.092 Uiso 1 1 calc R
H21C H 0.1875 0.2037 0.6918 0.092 Uiso 1 1 calc R
C22 C 0.2142(8) -0.0258(5) 0.6353(5) 0.0643(17) Uani 1 1 d .
H22A H 0.3004 -0.0302 0.6146 0.096 Uiso 1 1 calc R
H22B H 0.1712 -0.0883 0.6460 0.096 Uiso 1 1 calc R
H22C H 0.2414 0.0333 0.6905 0.096 Uiso 1 1 calc R
C23 C 0.2270(5) 0.3010(4) 0.3841(3) 0.0363(11) Uani 1 1 d .
H23A H 0.2554 0.2986 0.3313 0.044 Uiso 1 1 calc R
C24 C 0.2224(6) 0.3533(4) 0.5204(4) 0.0386(12) Uani 1 1 d .
H24A H 0.2423 0.3921 0.5817 0.046 Uiso 1 1 calc R
C25 C 1.1473(5) 0.7905(3) 0.8592(3) 0.0264(9) Uani 1 1 d .
C26 C 1.2986(5) 0.8114(3) 0.8720(3) 0.0290(10) Uani 1 1 d .
H26A H 1.3621 0.8779 0.9079 0.035 Uiso 1 1 calc R
C27 C 1.3559(5) 0.7347(4) 0.8321(3) 0.0300(10) Uani 1 1 d .
C28 C 1.2616(5) 0.6350(3) 0.7796(3) 0.0292(10) Uani 1 1 d .
H28A H 1.2992 0.5830 0.7518 0.035 Uiso 1 1 calc R
C29 C 1.1114(5) 0.6137(3) 0.7690(3) 0.0278(10) Uani 1 1 d .
C30 C 1.0537(5) 0.6911(4) 0.8068(3) 0.0287(10) Uani 1 1 d .
H30A H 0.9520 0.6764 0.7970 0.034 Uiso 1 1 calc R
C31 C 1.0859(5) 0.8744(3) 0.9036(3) 0.0286(10) Uani 1 1 d .
C32 C 1.5208(5) 0.7594(4) 0.8454(4) 0.0362(11) 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'
Zn Zn 0.2839 1.4301 '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'
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
O3 Zn1 O1 126.23(15) 1_455 .
O3 Zn1 O2 99.76(14) 1_455 2_777
O1 Zn1 O2 133.97(14) . 2_777
O3 Zn1 N6 90.75(16) 1_455 .
O1 Zn1 N6 88.66(15) . .
O2 Zn1 N6 88.92(15) 2_777 .
O3 Zn1 N3 93.13(16) 1_455 .
O1 Zn1 N3 88.29(15) . .
O2 Zn1 N3 91.34(15) 2_777 .
N6 Zn1 N3 176.01(17) . .
O9 Zn2 O9 180.000(1) . 2_666
O9 Zn2 N9 91.77(15) . .
O9 Zn2 N9 88.23(15) 2_666 .
O9 Zn2 N9 88.23(15) . 2_666
O9 Zn2 N9 91.77(15) 2_666 2_666
N9 Zn2 N9 180.0(3) . 2_666
O9 Zn2 O8 88.47(16) . 2_666
O9 Zn2 O8 91.53(16) 2_666 2_666
N9 Zn2 O8 88.70(15) . 2_666
N9 Zn2 O8 91.30(15) 2_666 2_666
O9 Zn2 O8 91.53(16) . .
O9 Zn2 O8 88.47(16) 2_666 .
N9 Zn2 O8 91.30(15) . .
N9 Zn2 O8 88.70(15) 2_666 .
O8 Zn2 O8 180.000(1) 2_666 .
O5 S1 O6 112.7(3) . .
O5 S1 O7 113.8(3) . .
O6 S1 O7 111.9(3) . .
O5 S1 C29 106.8(2) . .
O6 S1 C29 106.6(2) . .
O7 S1 C29 104.3(2) . .
C31 O1 Zn1 130.7(3) . .
C31 O2 Zn1 144.5(3) . 2_777
C32 O3 Zn1 124.6(3) . 1_655
Zn2 O8 H1W 124(3) . .
Zn2 O8 H2W 133(3) . .
H1W O8 H2W 103(3) . .
Zn2 O9 H3W 117(3) . .
Zn2 O9 H4W 130(4) . .
H3W O9 H4W 103(3) . .
H5W O10 H6W 104(3) . .
C8 N1 N2 109.6(5) . .
C8 N1 C4 130.5(5) . .
N2 N1 C4 119.7(5) . .
C7 N2 N1 102.4(5) . .
C8 N3 C7 102.1(4) . .
C8 N3 Zn1 131.1(4) . .
C7 N3 Zn1 126.9(4) . .
C16 N4 N5 109.3(4) . .
C16 N4 C12 127.9(4) . .
N5 N4 C12 122.5(4) . .
C15 N5 N4 103.2(4) . .
C16 N6 C15 102.7(4) . .
C16 N6 Zn1 129.6(3) . .
C15 N6 Zn1 127.6(4) . .
C24 N7 N8 109.8(4) . .
C24 N7 C20 128.2(5) . .
N8 N7 C20 122.0(4) . .
C23 N8 N7 102.7(4) . .
C24 N9 C23 103.3(4) . .
C24 N9 Zn2 127.7(3) . .
C23 N9 Zn2 128.4(3) . .
C2 C1 C3 121.2(6) . 2_767
C2 C1 C4 119.9(7) . .
C3 C1 C4 118.9(7) 2_767 .
C1 C2 C3 118.4(7) . .
C1 C2 C5 121.3(7) . .
C3 C2 C5 120.3(8) . .
C1 C3 C2 120.4(7) 2_767 .
C1 C3 C6 120.8(6) 2_767 .
C2 C3 C6 118.8(7) . .
N1 C4 C1 112.2(5) . .
N1 C4 H4A 109.2 . .
C1 C4 H4A 109.2 . .
N1 C4 H4B 109.2 . .
C1 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 N3 115.1(5) . .
N2 C7 H7A 122.5 . .
N3 C7 H7A 122.5 . .
N1 C8 N3 110.8(5) . .
N1 C8 H8A 124.6 . .
N3 C8 H8A 124.6 . .
C11 C9 C10 120.7(4) 2_676 .
C11 C9 C12 120.1(5) 2_676 .
C10 C9 C12 119.2(4) . .
C9 C10 C11 119.9(4) . .
C9 C10 C13 120.8(5) . .
C11 C10 C13 119.2(5) . .
C9 C11 C10 119.4(4) 2_676 .
C9 C11 C14 121.7(5) 2_676 .
C10 C11 C14 118.9(4) . .
N4 C12 C9 113.7(4) . .
N4 C12 H12A 108.8 . .
C9 C12 H12A 108.8 . .
N4 C12 H12B 108.8 . .
C9 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N5 C15 N6 114.3(5) . .
N5 C15 H15A 122.8 . .
N6 C15 H15A 122.8 . .
N4 C16 N6 110.6(4) . .
N4 C16 H16A 124.7 . .
N6 C16 H16A 124.7 . .
C19 C17 C18 120.8(5) 2_556 .
C19 C17 C20 120.1(6) 2_556 .
C18 C17 C20 118.9(5) . .
C17 C18 C19 119.4(5) . .
C17 C18 C21 121.1(5) . .
C19 C18 C21 119.4(6) . .
C17 C19 C18 119.8(5) 2_556 .
C17 C19 C22 121.1(5) 2_556 .
C18 C19 C22 119.1(5) . .
N7 C20 C17 113.7(4) . .
N7 C20 H20A 108.8 . .
C17 C20 H20A 108.8 . .
N7 C20 H20B 108.8 . .
C17 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 N9 113.9(4) . .
N8 C23 H23A 123.1 . .
N9 C23 H23A 123.1 . .
N9 C24 N7 110.3(5) . .
N9 C24 H24A 124.9 . .
N7 C24 H24A 124.9 . .
C30 C25 C26 119.3(4) . .
C30 C25 C31 120.3(4) . .
C26 C25 C31 120.4(4) . .
C27 C26 C25 120.7(4) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C26 C27 C28 119.7(4) . .
C26 C27 C32 120.0(4) . .
C28 C27 C32 120.2(4) . .
C29 C28 C27 119.4(4) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C30 C29 C28 120.9(4) . .
C30 C29 S1 119.1(3) . .
C28 C29 S1 120.0(3) . .
C29 C30 C25 119.8(4) . .
C29 C30 H30A 120.1 . .
C25 C30 H30A 120.1 . .
O2 C31 O1 125.8(4) . .
O2 C31 C25 117.6(4) . .
O1 C31 C25 116.6(4) . .
O4 C32 O3 125.2(4) . .
O4 C32 C27 120.3(4) . .
O3 C32 C27 114.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.962(3) 1_455
Zn1 O1 1.996(3) .
Zn1 O2 2.015(3) 2_777
Zn1 N6 2.123(4) .
Zn1 N3 2.133(4) .
Zn2 O9 2.111(3) .
Zn2 O9 2.111(3) 2_666
Zn2 N9 2.113(4) .
Zn2 N9 2.113(4) 2_666
Zn2 O8 2.146(3) 2_666
Zn2 O8 2.146(3) .
S1 O5 1.432(4) .
S1 O6 1.448(4) .
S1 O7 1.451(4) .
S1 C29 1.782(4) .
O1 C31 1.260(5) .
O2 C31 1.251(6) .
O2 Zn1 2.015(3) 2_777
O3 C32 1.260(6) .
O3 Zn1 1.962(3) 1_655
O4 C32 1.236(6) .
O8 H1W 0.897(19) .
O8 H2W 0.890(19) .
O9 H3W 0.893(19) .
O9 H4W 0.891(19) .
O10 H5W 0.89(2) .
O10 H6W 0.89(2) .
N1 C8 1.314(7) .
N1 N2 1.346(7) .
N1 C4 1.465(7) .
N2 C7 1.311(8) .
N3 C8 1.324(7) .
N3 C7 1.338(7) .
N4 C16 1.315(6) .
N4 N5 1.354(6) .
N4 C12 1.469(6) .
N5 C15 1.299(7) .
N6 C16 1.319(6) .
N6 C15 1.351(6) .
N7 C24 1.321(6) .
N7 N8 1.366(6) .
N7 C20 1.475(6) .
N8 C23 1.314(6) .
N9 C24 1.320(6) .
N9 C23 1.361(6) .
C1 C2 1.379(10) .
C1 C3 1.383(10) 2_767
C1 C4 1.519(8) .
C2 C3 1.415(9) .
C2 C5 1.520(11) .
C3 C1 1.383(10) 2_767
C3 C6 1.510(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C11 1.392(7) 2_676
C9 C10 1.397(7) .
C9 C12 1.511(7) .
C10 C11 1.402(7) .
C10 C13 1.516(7) .
C11 C9 1.392(7) 2_676
C11 C14 1.518(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C19 1.385(8) 2_556
C17 C18 1.395(8) .
C17 C20 1.523(7) .
C18 C19 1.404(8) .
C18 C21 1.516(8) .
C19 C17 1.385(8) 2_556
C19 C22 1.510(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C30 1.382(6) .
C25 C26 1.388(6) .
C25 C31 1.503(6) .
C26 C27 1.380(6) .
C26 H26A 0.9300 .
C27 C28 1.387(6) .
C27 C32 1.512(6) .
C28 C29 1.380(6) .
C28 H28A 0.9300 .
C29 C30 1.380(6) .
C30 H30A 0.9300 .
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
O8 H1W O10 0.897(19) 1.84(2) 2.739(6) 176(5) .
O8 H2W O4 0.890(19) 1.94(2) 2.825(5) 172(5) 2_766
O9 H3W O7 0.893(19) 2.12(2) 2.992(7) 165(5) .
O9 H4W O11 0.891(19) 1.87(3) 2.717(11) 157(6) .
O10 H5W O7 0.89(2) 1.89(2) 2.751(6) 161(5) .
O10 H6W O7 0.89(2) 2.32(4) 3.107(7) 146(5) 2_766
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
O3 Zn1 O1 C31 -150.7(4) 1_455 .
O2 Zn1 O1 C31 32.2(5) 2_777 .
N6 Zn1 O1 C31 119.4(4) . .
N3 Zn1 O1 C31 -58.1(4) . .
C8 N1 N2 C7 0.9(7) . .
C4 N1 N2 C7 176.7(6) . .
O3 Zn1 N3 C8 103.9(5) 1_455 .
O1 Zn1 N3 C8 -22.3(5) . .
O2 Zn1 N3 C8 -156.3(5) 2_777 .
O3 Zn1 N3 C7 -77.7(5) 1_455 .
O1 Zn1 N3 C7 156.1(5) . .
O2 Zn1 N3 C7 22.1(5) 2_777 .
C16 N4 N5 C15 -0.7(6) . .
C12 N4 N5 C15 -174.8(5) . .
O3 Zn1 N6 C16 -116.2(5) 1_455 .
O1 Zn1 N6 C16 10.0(5) . .
O2 Zn1 N6 C16 144.0(5) 2_777 .
O3 Zn1 N6 C15 59.5(5) 1_455 .
O1 Zn1 N6 C15 -174.3(5) . .
O2 Zn1 N6 C15 -40.3(5) 2_777 .
C24 N7 N8 C23 0.6(5) . .
C20 N7 N8 C23 177.8(5) . .
O9 Zn2 N9 C24 51.7(4) . .
O9 Zn2 N9 C24 -128.3(4) 2_666 .
O8 Zn2 N9 C24 -36.8(4) 2_666 .
O8 Zn2 N9 C24 143.2(4) . .
O9 Zn2 N9 C23 -117.9(4) . .
O9 Zn2 N9 C23 62.1(4) 2_666 .
O8 Zn2 N9 C23 153.6(4) 2_666 .
O8 Zn2 N9 C23 -26.4(4) . .
C3 C1 C2 C3 -2.5(10) 2_767 .
C4 C1 C2 C3 174.8(5) . .
C3 C1 C2 C5 175.8(7) 2_767 .
C4 C1 C2 C5 -6.9(9) . .
C1 C2 C3 C1 2.5(10) . 2_767
C5 C2 C3 C1 -175.9(7) . 2_767
C1 C2 C3 C6 -175.9(6) . .
C5 C2 C3 C6 5.8(10) . .
C8 N1 C4 C1 -27.9(11) . .
N2 N1 C4 C1 157.3(6) . .
C2 C1 C4 N1 102.6(7) . .
C3 C1 C4 N1 -80.1(8) 2_767 .
N1 N2 C7 N3 -0.3(8) . .
C8 N3 C7 N2 -0.5(8) . .
Zn1 N3 C7 N2 -179.2(4) . .
N2 N1 C8 N3 -1.3(7) . .
C4 N1 C8 N3 -176.5(6) . .
C7 N3 C8 N1 1.0(7) . .
Zn1 N3 C8 N1 179.7(4) . .
C11 C9 C10 C11 2.6(8) 2_676 .
C12 C9 C10 C11 -174.1(4) . .
C11 C9 C10 C13 -176.7(5) 2_676 .
C12 C9 C10 C13 6.7(7) . .
C9 C10 C11 C9 -2.5(8) . 2_676
C13 C10 C11 C9 176.7(5) . 2_676
C9 C10 C11 C14 176.0(5) . .
C13 C10 C11 C14 -4.8(7) . .
C16 N4 C12 C9 137.8(5) . .
N5 N4 C12 C9 -49.3(7) . .
C11 C9 C12 N4 105.4(5) 2_676 .
C10 C9 C12 N4 -78.0(6) . .
N4 N5 C15 N6 1.0(7) . .
C16 N6 C15 N5 -0.9(7) . .
Zn1 N6 C15 N5 -177.5(4) . .
N5 N4 C16 N6 0.2(6) . .
C12 N4 C16 N6 173.8(5) . .
C15 N6 C16 N4 0.4(6) . .
Zn1 N6 C16 N4 176.9(3) . .
C19 C17 C18 C19 -0.6(8) 2_556 .
C20 C17 C18 C19 175.1(4) . .
C19 C17 C18 C21 179.9(5) 2_556 .
C20 C17 C18 C21 -4.4(7) . .
C17 C18 C19 C17 0.6(8) . 2_556
C21 C18 C19 C17 -179.9(5) . 2_556
C17 C18 C19 C22 -178.5(5) . .
C21 C18 C19 C22 1.0(8) . .
C24 N7 C20 C17 -120.3(6) . .
N8 N7 C20 C17 63.1(7) . .
C19 C17 C20 N7 -104.1(6) 2_556 .
C18 C17 C20 N7 80.2(6) . .
N7 N8 C23 N9 0.2(6) . .
C24 N9 C23 N8 -0.8(6) . .
Zn2 N9 C23 N8 170.7(3) . .
C23 N9 C24 N7 1.2(5) . .
Zn2 N9 C24 N7 -170.5(3) . .
N8 N7 C24 N9 -1.1(6) . .
C20 N7 C24 N9 -178.1(5) . .
C30 C25 C26 C27 0.9(7) . .
C31 C25 C26 C27 179.5(4) . .
C25 C26 C27 C28 -0.9(7) . .
C25 C26 C27 C32 178.9(4) . .
C26 C27 C28 C29 -0.8(7) . .
C32 C27 C28 C29 179.4(4) . .
C27 C28 C29 C30 2.7(7) . .
C27 C28 C29 S1 -179.6(4) . .
O5 S1 C29 C30 -164.3(4) . .
O6 S1 C29 C30 -43.5(5) . .
O7 S1 C29 C30 75.0(5) . .
O5 S1 C29 C28 18.0(5) . .
O6 S1 C29 C28 138.7(4) . .
O7 S1 C29 C28 -102.8(4) . .
C28 C29 C30 C25 -2.7(7) . .
S1 C29 C30 C25 179.5(4) . .
C26 C25 C30 C29 0.9(7) . .
C31 C25 C30 C29 -177.6(4) . .
Zn1 O2 C31 O1 6.6(9) 2_777 .
Zn1 O2 C31 C25 -172.7(4) 2_777 .
Zn1 O1 C31 O2 -26.4(7) . .
Zn1 O1 C31 C25 153.0(3) . .
C30 C25 C31 O2 165.7(4) . .
C26 C25 C31 O2 -12.9(6) . .
C30 C25 C31 O1 -13.8(6) . .
C26 C25 C31 O1 167.7(4) . .
Zn1 O3 C32 O4 15.5(8) 1_655 .
Zn1 O3 C32 C27 -164.1(3) 1_655 .
C26 C27 C32 O4 -154.7(5) . .
C28 C27 C32 O4 25.1(8) . .
C26 C27 C32 O3 25.0(7) . .
C28 C27 C32 O3 -155.2(5) . .
