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#$Date: 2023-05-09 11:32:36 +0300 (Tue, 09 May 2023) $
#$Revision: 283618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107145.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_8107145
loop_
_publ_author_name
'Fan, Zhuo-Wen'
'Wang, Liang-Liang'
'Cui, Kuo'
'Meng, Ying'
'Liu, Ji-Zhi'
_publ_section_title
;
 Crystal structure of
 catena-poly-[(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-κ
 2 O,O′)-(μ2-4,4′-sulfonyldibenzoato-κ 4
 O,O′:O′′,O′′′)zinc(II)]
 hemihydrate, C31H27ZnFN3O9.5S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1203
_journal_page_last               1205
_journal_paper_doi               10.1515/ncrs-2016-0132
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         '(C31 H26 F N3 O9 S Zn), 0.5H2 O'
_chemical_formula_sum            'C31 H27 F N3 O9.5 S Zn'
_chemical_formula_weight         710.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.998(3)
_cell_angle_beta                 109.121(3)
_cell_angle_gamma                112.773(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6434(4)
_cell_length_b                   12.6191(4)
_cell_length_c                   12.8532(5)
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3830
_cell_measurement_theta_min      3.0600
_cell_volume                     1465.16(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_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)+(0.0511P)²+1.0814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4443
_reflns_number_total             5155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0132_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1465.16(9)
_cod_database_code               8107145
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C11(H11)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), N2(H2A,H2B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C8(H8), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.58187(3) 0.69208(3) 0.27263(3) 0.02572(11) Uani 1 d . . .
C1 C 1.0199(3) 0.6662(2) 0.3479(2) 0.0239(6) Uani 1 d . . .
H1 H 1.1073 0.7343 0.3854 0.029 Uiso 1 calc . . R
C2 C 0.8918(3) 0.6787(2) 0.3076(2) 0.0220(5) Uani 1 d . . .
C3 C 0.7561(3) 0.5751(2) 0.2474(2) 0.0215(5) Uani 1 d . . .
C4 C 0.7699(3) 0.4673(2) 0.2246(2) 0.0218(5) Uani 1 d . . .
C5 C 0.6458(3) 0.3641(2) 0.1559(2) 0.0270(6) Uani 1 d . . .
H5 H 0.5562 0.3666 0.1189 0.032 Uiso 1 calc . . R
C6 C 0.6560(3) 0.2607(2) 0.1432(2) 0.0275(6) Uani 1 d . . .
C7 C 0.7868(3) 0.2482(2) 0.1987(2) 0.0253(6) Uani 1 d . . .
C8 C 0.9113(3) 0.3516(2) 0.2593(2) 0.0237(6) Uani 1 d . . .
H8 H 1.0017 0.3491 0.2921 0.028 Uiso 1 calc . . R
C9 C 0.9045(3) 0.4604(2) 0.2726(2) 0.0216(5) Uani 1 d . . .
C10 C 0.9052(3) 0.8014(2) 0.3324(2) 0.0244(6) Uani 1 d . . .
C11 C 1.1723(3) 0.5618(2) 0.3936(2) 0.0287(6) Uani 1 d . . .
H11 H 1.2280 0.5608 0.3464 0.034 Uiso 1 calc . . R
C12 C 1.2604(3) 0.6289(3) 0.5130(3) 0.0438(8) Uani 1 d . . .
H12A H 1.3669 0.6688 0.5370 0.053 Uiso 1 calc . . R
H12B H 1.2184 0.6695 0.5481 0.053 Uiso 1 calc . . R
C13 C 1.1895(3) 0.4981(3) 0.4868(3) 0.0371(7) Uani 1 d . . .
H13A H 1.1044 0.4589 0.5059 0.044 Uiso 1 calc . . R
H13B H 1.2529 0.4583 0.4948 0.044 Uiso 1 calc . . R
C14 C 0.9250(3) 0.1296(3) 0.2468(3) 0.0323(7) Uani 1 d . . .
H14A H 1.0068 0.1953 0.2411 0.039 Uiso 1 calc . . R
H14B H 0.9203 0.0573 0.2105 0.039 Uiso 1 calc . . R
C15 C 0.9535(3) 0.1302(2) 0.3699(3) 0.0335(7) Uani 1 d . . .
H15A H 1.0411 0.1178 0.4043 0.040 Uiso 1 calc . . R
H15B H 0.9715 0.2065 0.4088 0.040 Uiso 1 calc . . R
C16 C 0.6831(3) 0.0385(3) 0.3168(3) 0.0378(7) Uani 1 d . . .
H16A H 0.6804 0.1091 0.3489 0.045 Uiso 1 calc . . R
H16B H 0.6022 -0.0295 0.3206 0.045 Uiso 1 calc . . R
C17 C 0.6657(3) 0.0362(3) 0.1950(3) 0.0396(8) Uani 1 d . . .
H17A H 0.6645 -0.0360 0.1623 0.048 Uiso 1 calc . . R
H17B H 0.5724 0.0372 0.1523 0.048 Uiso 1 calc . . R
C18 C 0.6235(3) 0.7554(3) 0.4892(3) 0.0344(7) Uani 1 d . . .
C19 C 0.6630(3) 0.7586(2) 0.6134(2) 0.0261(6) Uani 1 d . . .
C20 C 0.7280(3) 0.8669(3) 0.6884(3) 0.0365(7) Uani 1 d . . .
H20 H 0.7422 0.9353 0.6612 0.044 Uiso 1 calc . . R
C21 C 0.7716(3) 0.8734(3) 0.8031(3) 0.0371(7) Uani 1 d . . .
H21 H 0.8174 0.9461 0.8537 0.044 Uiso 1 calc . . R
C22 C 0.7466(3) 0.7714(2) 0.8419(2) 0.0242(6) Uani 1 d . . .
C23 C 0.6805(3) 0.6623(2) 0.7689(2) 0.0288(6) Uani 1 d . . .
H23 H 0.6637 0.5939 0.7963 0.035 Uiso 1 calc . . R
C24 C 0.6396(3) 0.6567(3) 0.6540(2) 0.0296(6) Uani 1 d . . .
H24 H 0.5962 0.5841 0.6037 0.036 Uiso 1 calc . . R
C25 C 0.9572(3) 0.7461(2) 1.0251(2) 0.0244(6) Uani 1 d . . .
C26 C 1.0911(3) 0.8276(2) 1.0286(2) 0.0287(6) Uani 1 d . . .
H26 H 1.0983 0.8963 1.0034 0.034 Uiso 1 calc . . R
C27 C 1.2144(3) 0.8064(2) 1.0699(2) 0.0292(6) Uani 1 d . . .
H27 H 1.3052 0.8609 1.0731 0.035 Uiso 1 calc . . R
C28 C 1.2018(3) 0.7031(2) 1.1065(2) 0.0258(6) Uani 1 d . . .
C29 C 1.0654(3) 0.6191(2) 1.0963(2) 0.0289(6) Uani 1 d . . .
H29 H 1.0568 0.5483 1.1171 0.035 Uiso 1 calc . . R
C30 C 0.9415(3) 0.6399(2) 1.0551(2) 0.0285(6) Uani 1 d . . .
H30 H 0.8495 0.5836 1.0478 0.034 Uiso 1 calc . . R
C31 C 1.3369(3) 0.6835(3) 1.1618(2) 0.0294(6) Uani 1 d . . .
O1 O 0.62815(19) 0.56972(16) 0.21410(16) 0.0274(4) Uani 1 d . . .
O1W O 0.3642(6) 0.8897(5) 0.4404(6) 0.0766(19) Uani 0.50 d . . .
H1WA H 0.4227 0.9590 0.4417 0.115 Uiso 0.50 d . . R
H1WB H 0.3893 0.8402 0.4153 0.115 Uiso 0.50 d . . R
O2 O 0.7869(2) 0.81559(16) 0.30430(17) 0.0313(5) Uani 1 d . . .
O3 O 1.0290(2) 0.88487(16) 0.38041(18) 0.0347(5) Uani 1 d . . .
O4 O 0.5990(2) 0.6627(2) 0.42671(18) 0.0436(5) Uani 1 d . . .
O5 O 0.6196(3) 0.8443(2) 0.4545(2) 0.0557(7) Uani 1 d . . .
O6 O 0.8585(2) 0.90190(19) 1.04393(17) 0.0403(5) Uani 1 d . . .
O7 O 0.6910(2) 0.6908(2) 1.01129(17) 0.0402(5) Uani 1 d . . .
O8 O 1.4614(2) 0.76548(19) 1.17832(19) 0.0397(5) Uani 1 d . . .
O9 O 1.3246(2) 0.5913(2) 1.1941(2) 0.0460(6) Uani 1 d . . .
N1 N 1.0294(2) 0.56339(18) 0.33774(19) 0.0226(5) Uani 1 d . . .
N2 N 0.8264(3) 0.0369(2) 0.3828(2) 0.0331(6) Uani 1 d . . .
H2A H 0.8403 0.0463 0.4564 0.040 Uiso 1 calc . . R
H2B H 0.8221 -0.0339 0.3598 0.040 Uiso 1 calc . . R
N3 N 0.7874(3) 0.13834(19) 0.1872(2) 0.0282(5) Uani 1 d . . .
F1 F 0.53431(19) 0.16519(14) 0.07082(16) 0.0451(5) Uani 1 d . . .
S2 S 0.80440(7) 0.78075(6) 0.98937(6) 0.02726(17) Uani 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'
F F 0.0171 0.0103 '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
O1 Zn1 C31 116.22(8) . 1_454
O1 Zn1 O2 90.49(7) . .
O1 Zn1 O4 100.66(9) . .
O1 Zn1 O8 125.58(9) . 1_454
O1 Zn1 O9 98.85(8) . 1_454
O2 Zn1 C31 130.54(9) . 1_454
O2 Zn1 O9 159.78(8) . 1_454
O4 Zn1 C31 112.06(9) . 1_454
O4 Zn1 O2 101.67(9) . .
O4 Zn1 O8 128.14(9) . 1_454
O4 Zn1 O9 94.21(9) . 1_454
O8 Zn1 C31 30.38(9) 1_454 1_454
O8 Zn1 O2 100.17(8) 1_454 .
O8 Zn1 O9 59.85(8) 1_454 1_454
O9 Zn1 C31 29.54(9) 1_454 1_454
C2 C1 H1 117.5 . .
N1 C1 H1 117.5 . .
N1 C1 C2 125.0(2) . .
C1 C2 C3 118.5(2) . .
C1 C2 C10 116.4(2) . .
C3 C2 C10 125.1(2) . .
C2 C3 C4 115.9(2) . .
O1 C3 C2 126.3(2) . .
O1 C3 C4 117.8(2) . .
C5 C4 C3 120.3(2) . .
C5 C4 C9 117.7(2) . .
C9 C4 C3 122.0(2) . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.2(2) . .
C6 C5 H5 119.9 . .
C5 C6 C7 123.6(2) . .
C5 C6 F1 117.4(2) . .
F1 C6 C7 118.9(2) . .
C8 C7 C6 115.8(2) . .
C8 C7 N3 123.5(2) . .
N3 C7 C6 120.7(2) . .
C7 C8 H8 119.2 . .
C7 C8 C9 121.6(2) . .
C9 C8 H8 119.2 . .
C4 C9 C8 120.7(2) . .
N1 C9 C4 118.1(2) . .
N1 C9 C8 121.2(2) . .
O2 C10 C2 118.4(2) . .
O3 C10 C2 119.4(2) . .
O3 C10 O2 122.2(2) . .
C12 C11 H11 116.5 . .
C12 C11 C13 59.8(2) . .
C13 C11 H11 116.5 . .
N1 C11 H11 116.5 . .
N1 C11 C12 117.2(2) . .
N1 C11 C13 118.3(2) . .
C11 C12 H12A 117.8 . .
C11 C12 H12B 117.8 . .
H12A C12 H12B 114.9 . .
C13 C12 C11 60.2(2) . .
C13 C12 H12A 117.8 . .
C13 C12 H12B 117.8 . .
C11 C13 H13A 117.8 . .
C11 C13 H13B 117.8 . .
C12 C13 C11 60.0(2) . .
C12 C13 H13A 117.8 . .
C12 C13 H13B 117.8 . .
H13A C13 H13B 114.9 . .
H14A C14 H14B 107.9 . .
C15 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
N3 C14 H14A 109.1 . .
N3 C14 H14B 109.1 . .
N3 C14 C15 112.3(2) . .
C14 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
N2 C15 C14 111.0(2) . .
N2 C15 H15A 109.4 . .
N2 C15 H15B 109.4 . .
H16A C16 H16B 108.2 . .
C17 C16 H16A 109.7 . .
C17 C16 H16B 109.7 . .
N2 C16 H16A 109.7 . .
N2 C16 H16B 109.7 . .
N2 C16 C17 109.7(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
N3 C17 C16 110.7(2) . .
N3 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
O4 C18 C19 117.2(3) . .
O5 C18 C19 118.9(3) . .
O5 C18 O4 123.9(3) . .
C20 C19 C18 118.7(3) . .
C24 C19 C18 121.5(3) . .
C24 C19 C20 119.8(3) . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.1(3) . .
C21 C20 H20 120.0 . .
C20 C21 H21 120.3 . .
C22 C21 C20 119.4(3) . .
C22 C21 H21 120.3 . .
C21 C22 C23 121.6(3) . .
C21 C22 S2 119.0(2) . .
C23 C22 S2 119.4(2) . .
C22 C23 H23 120.6 . .
C22 C23 C24 118.7(3) . .
C24 C23 H23 120.6 . .
C19 C24 H24 119.8 . .
C23 C24 C19 120.4(3) . .
C23 C24 H24 119.8 . .
C26 C25 C30 121.4(2) . .
C26 C25 S2 119.7(2) . .
C30 C25 S2 118.8(2) . .
C25 C26 H26 120.3 . .
C25 C26 C27 119.5(3) . .
C27 C26 H26 120.3 . .
C26 C27 H27 120.2 . .
C26 C27 C28 119.6(3) . .
C28 C27 H27 120.2 . .
C27 C28 C31 120.4(3) . .
C29 C28 C27 120.2(2) . .
C29 C28 C31 119.3(3) . .
C28 C29 H29 119.8 . .
C28 C29 C30 120.3(3) . .
C30 C29 H29 119.8 . .
C25 C30 C29 118.7(3) . .
C25 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C28 C31 Zn1 168.8(2) . 1_656
O8 C31 Zn1 53.48(14) . 1_656
O8 C31 C28 118.2(3) . .
O9 C31 Zn1 68.52(16) . 1_656
O9 C31 C28 120.0(3) . .
O9 C31 O8 121.8(3) . .
C3 O1 Zn1 123.40(17) . .
H1WA O1W H1WB 109.5 . .
C10 O2 Zn1 126.94(17) . .
C18 O4 Zn1 108.5(2) . .
C31 O8 Zn1 96.15(17) . 1_656
C31 O9 Zn1 81.94(18) . 1_656
C1 N1 C9 119.8(2) . .
C1 N1 C11 119.2(2) . .
C9 N1 C11 121.0(2) . .
C15 N2 C16 112.7(2) . .
C15 N2 H2A 109.0 . .
C15 N2 H2B 109.0 . .
C16 N2 H2A 109.0 . .
C16 N2 H2B 109.0 . .
H2A N2 H2B 107.8 . .
C7 N3 C14 118.8(2) . .
C7 N3 C17 119.6(2) . .
C14 N3 C17 107.7(2) . .
C22 S2 C25 104.77(12) . .
O6 S2 C22 107.55(13) . .
O6 S2 C25 107.44(13) . .
O7 S2 C22 109.04(13) . .
O7 S2 C25 107.32(13) . .
O7 S2 O6 119.74(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C31 2.483(3) 1_454
Zn1 O1 1.9652(18) .
Zn1 O2 2.0130(19) .
Zn1 O4 2.003(2) .
Zn1 O8 2.007(2) 1_454
Zn1 O9 2.334(2) 1_454
C1 H1 0.9300 .
C1 C2 1.366(4) .
C1 N1 1.341(3) .
C2 C3 1.435(4) .
C2 C10 1.500(4) .
C3 C4 1.444(4) .
C3 O1 1.259(3) .
C4 C5 1.402(4) .
C4 C9 1.402(3) .
C5 H5 0.9300 .
C5 C6 1.353(4) .
C6 C7 1.417(4) .
C6 F1 1.357(3) .
C7 C8 1.381(4) .
C7 N3 1.386(3) .
C8 H8 0.9300 .
C8 C9 1.404(4) .
C9 N1 1.393(3) .
C10 O2 1.278(3) .
C10 O3 1.237(3) .
C11 H11 0.9800 .
C11 C12 1.487(4) .
C11 C13 1.490(4) .
C11 N1 1.462(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.483(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.509(4) .
C14 N3 1.465(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 N2 1.478(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.511(4) .
C16 N2 1.491(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 N3 1.470(4) .
C18 C19 1.506(4) .
C18 O4 1.256(4) .
C18 O5 1.245(4) .
C19 C20 1.386(4) .
C19 C24 1.385(4) .
C20 H20 0.9300 .
C20 C21 1.379(4) .
C21 H21 0.9300 .
C21 C22 1.374(4) .
C22 C23 1.382(4) .
C22 S2 1.770(3) .
C23 H23 0.9300 .
C23 C24 1.384(4) .
C24 H24 0.9300 .
C25 C26 1.381(4) .
C25 C30 1.383(4) .
C25 S2 1.771(3) .
C26 H26 0.9300 .
C26 C27 1.382(4) .
C27 H27 0.9300 .
C27 C28 1.390(4) .
C28 C29 1.383(4) .
C28 C31 1.504(4) .
C29 H29 0.9300 .
C29 C30 1.386(4) .
C30 H30 0.9300 .
C31 Zn1 2.483(3) 1_656
C31 O8 1.263(4) .
C31 O9 1.237(4) .
O1W H1WA 0.8502 .
O1W H1WB 0.8501 .
O6 S2 1.437(2) .
O7 S2 1.426(2) .
O8 Zn1 2.007(2) 1_656
O9 Zn1 2.334(2) 1_656
N2 H2A 0.9000 .
N2 H2B 0.9000 .
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
C1 C2 C3 C4 -6.3(4) . . . .
C1 C2 C3 O1 173.0(2) . . . .
C1 C2 C10 O2 -174.4(2) . . . .
C1 C2 C10 O3 4.7(4) . . . .
C2 C1 N1 C9 6.6(4) . . . .
C2 C1 N1 C11 -174.7(3) . . . .
C2 C3 C4 C5 -173.1(2) . . . .
C2 C3 C4 C9 9.2(4) . . . .
C2 C3 O1 Zn1 -17.4(4) . . . .
C2 C10 O2 Zn1 19.9(3) . . . .
C3 C2 C10 O2 4.4(4) . . . .
C3 C2 C10 O3 -176.5(2) . . . .
C3 C4 C5 C6 -173.8(3) . . . .
C3 C4 C9 C8 172.7(2) . . . .
C3 C4 C9 N1 -4.4(4) . . . .
C4 C3 O1 Zn1 161.92(18) . . . .
C4 C5 C6 C7 1.8(4) . . . .
C4 C5 C6 F1 -176.5(2) . . . .
C4 C9 N1 C1 -3.5(4) . . . .
C4 C9 N1 C11 177.8(2) . . . .
C5 C4 C9 C8 -5.0(4) . . . .
C5 C4 C9 N1 177.8(2) . . . .
C5 C6 C7 C8 -6.5(4) . . . .
C5 C6 C7 N3 176.2(3) . . . .
C6 C7 C8 C9 5.3(4) . . . .
C6 C7 N3 C14 -179.6(3) . . . .
C6 C7 N3 C17 -44.3(4) . . . .
C7 C8 C9 C4 0.2(4) . . . .
C7 C8 C9 N1 177.3(2) . . . .
C8 C7 N3 C14 3.2(4) . . . .
C8 C7 N3 C17 138.5(3) . . . .
C8 C9 N1 C1 179.3(2) . . . .
C8 C9 N1 C11 0.7(4) . . . .
C9 C4 C5 C6 4.0(4) . . . .
C10 C2 C3 C4 174.9(2) . . . .
C10 C2 C3 O1 -5.8(4) . . . .
C12 C11 N1 C1 46.0(4) . . . .
C12 C11 N1 C9 -135.3(3) . . . .
C13 C11 N1 C1 114.5(3) . . . .
C13 C11 N1 C9 -66.8(3) . . . .
C14 C15 N2 C16 -50.2(3) . . . .
C15 C14 N3 C7 79.8(3) . . . .
C15 C14 N3 C17 -60.2(3) . . . .
C16 C17 N3 C7 -77.1(3) . . . .
C16 C17 N3 C14 62.6(3) . . . .
C17 C16 N2 C15 52.7(3) . . . .
C18 C19 C20 C21 -177.1(3) . . . .
C18 C19 C24 C23 178.3(2) . . . .
C19 C18 O4 Zn1 -170.98(18) . . . .
C19 C20 C21 C22 -1.6(5) . . . .
C20 C19 C24 C23 0.1(4) . . . .
C20 C21 C22 C23 0.8(4) . . . .
C20 C21 C22 S2 179.5(2) . . . .
C21 C22 C23 C24 0.4(4) . . . .
C21 C22 S2 C25 -108.5(2) . . . .
C21 C22 S2 O6 5.6(3) . . . .
C21 C22 S2 O7 136.8(2) . . . .
C22 C23 C24 C19 -0.9(4) . . . .
C23 C22 S2 C25 70.1(2) . . . .
C23 C22 S2 O6 -175.7(2) . . . .
C23 C22 S2 O7 -44.5(2) . . . .
C24 C19 C20 C21 1.1(4) . . . .
C25 C26 C27 C28 0.4(4) . . . .
C26 C25 C30 C29 4.1(4) . . . .
C26 C25 S2 C22 74.0(2) . . . .
C26 C25 S2 O6 -40.2(3) . . . .
C26 C25 S2 O7 -170.2(2) . . . .
C26 C27 C28 C29 3.4(4) . . . .
C26 C27 C28 C31 -174.2(3) . . . .
C27 C28 C29 C30 -3.5(4) . . . .
C27 C28 C31 Zn1 42.3(12) . . . 1_656
C27 C28 C31 O8 3.1(4) . . . .
C27 C28 C31 O9 -179.9(3) . . . .
C28 C29 C30 C25 -0.2(4) . . . .
C28 C31 O8 Zn1 171.3(2) . . . 1_656
C28 C31 O9 Zn1 -172.0(2) . . . 1_656
C29 C28 C31 Zn1 -135.3(10) . . . 1_656
C29 C28 C31 O8 -174.5(3) . . . .
C29 C28 C31 O9 2.4(4) . . . .
C30 C25 C26 C27 -4.2(4) . . . .
C30 C25 S2 C22 -109.6(2) . . . .
C30 C25 S2 O6 136.2(2) . . . .
C30 C25 S2 O7 6.2(3) . . . .
C31 Zn1 O1 C3 165.89(19) 1_454 . . .
C31 Zn1 O2 C10 -157.9(2) 1_454 . . .
C31 Zn1 O4 C18 -78.5(2) 1_454 . . .
C31 C28 C29 C30 174.1(2) . . . .
O1 Zn1 O2 C10 -31.8(2) . . . .
O1 Zn1 O4 C18 157.31(19) . . . .
O1 C3 C4 C5 7.5(4) . . . .
O1 C3 C4 C9 -170.2(2) . . . .
O2 Zn1 O1 C3 29.1(2) . . . .
O2 Zn1 O4 C18 64.6(2) . . . .
O3 C10 O2 Zn1 -159.1(2) . . . .
O4 Zn1 O1 C3 -72.9(2) . . . .
O4 Zn1 O2 C10 69.2(2) . . . .
O4 C18 C19 C20 163.2(3) . . . .
O4 C18 C19 C24 -15.0(4) . . . .
O5 C18 C19 C20 -15.5(4) . . . .
O5 C18 C19 C24 166.3(3) . . . .
O5 C18 O4 Zn1 7.6(4) . . . .
O8 Zn1 O1 C3 132.00(19) 1_454 . . .
O8 Zn1 O2 C10 -158.1(2) 1_454 . . .
O8 Zn1 O4 C18 -48.5(2) 1_454 . . .
O8 C31 O9 Zn1 4.9(3) . . . 1_656
O9 Zn1 O1 C3 -168.9(2) 1_454 . . .
O9 Zn1 O2 C10 -149.7(2) 1_454 . . .
O9 Zn1 O4 C18 -102.8(2) 1_454 . . .
O9 C31 O8 Zn1 -5.6(3) . . . 1_656
N1 C1 C2 C3 -1.4(4) . . . .
N1 C1 C2 C10 177.5(2) . . . .
N1 C11 C12 C13 108.5(3) . . . .
N1 C11 C13 C12 -106.7(3) . . . .
N2 C16 C17 N3 -59.2(3) . . . .
N3 C7 C8 C9 -177.4(2) . . . .
N3 C14 C15 N2 54.5(3) . . . .
F1 C6 C7 C8 171.8(2) . . . .
F1 C6 C7 N3 -5.5(4) . . . .
S2 C22 C23 C24 -178.2(2) . . . .
S2 C25 C26 C27 172.0(2) . . . .
S2 C25 C30 C29 -172.2(2) . . . .
