#------------------------------------------------------------------------------
#$Date: 2022-01-28 10:02:25 +0200 (Fri, 28 Jan 2022) $
#$Revision: 272313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350803.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_4350803
loop_
_publ_author_name
'Zou, Xun-Zhong'
'Zhang, Jing-An'
'Zhang, Li-Jie'
'Liu, Ya-Jie'
'Li, Ning'
'Li, Yu'
'Wei, Shi-Chao'
'Pan, Mei'
_publ_section_title
;
 Crystal structures and biological activities of a symmetrical quinoline
 thioether ligand and its transition metal complexes
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1016/j.inoche.2015.01.029
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
; 
[Zn (C25 H19 N3 S2) (C2 O2 F3)], (Cl O4), (C2 H3 N) 
;
_chemical_formula_sum            'C29 H22 Cl F3 N4 O6 S2 Zn'
_chemical_formula_weight         744.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 97.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5330(6)
_cell_length_b                   15.3134(8)
_cell_length_c                   15.5429(8)
_cell_measurement_reflns_used    7595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.392
_cell_measurement_theta_min      2.599
_cell_volume                     2958.4(3)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.628 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25558
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0376
_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)+(0.0527P)²+2.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5475
_reflns_number_total             6085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorg-Chem-Commun-2015-54-21.cif
_cod_data_source_block           c10126s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350803
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_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 0.24309(2) 0.267777(18) 0.294043(16) 0.02329(9) Uani 1 1 d . . .
S1 S 0.22180(4) 0.11678(4) 0.35457(4) 0.02485(13) Uani 1 1 d . . .
S2 S 0.27669(5) 0.42994(4) 0.29690(4) 0.02720(14) Uani 1 1 d . . .
C1 C 0.4708(2) 0.26605(17) 0.24949(16) 0.0301(5) Uani 1 1 d . . .
H1 H 0.4479 0.3207 0.2248 0.036 Uiso 1 1 calc R . .
C2 C 0.5779(2) 0.24035(18) 0.24612(18) 0.0352(6) Uani 1 1 d . . .
H2 H 0.6259 0.2771 0.2203 0.042 Uiso 1 1 calc R . .
C3 C 0.6115(2) 0.16218(18) 0.28039(17) 0.0323(5) Uani 1 1 d . . .
H3 H 0.6836 0.1438 0.2787 0.039 Uiso 1 1 calc R . .
C4 C 0.53948(18) 0.10803(17) 0.31854(15) 0.0268(5) Uani 1 1 d . . .
C5 C 0.5688(2) 0.02467(18) 0.35296(16) 0.0324(5) Uani 1 1 d . . .
H5 H 0.6401 0.0038 0.3520 0.039 Uiso 1 1 calc R . .
C6 C 0.4961(2) -0.02573(18) 0.38733(17) 0.0343(6) Uani 1 1 d . . .
H6 H 0.5169 -0.0815 0.4104 0.041 Uiso 1 1 calc R . .
C7 C 0.3899(2) 0.00386(17) 0.38912(16) 0.0303(5) Uani 1 1 d . . .
H7 H 0.3397 -0.0323 0.4130 0.036 Uiso 1 1 calc R . .
C8 C 0.35851(18) 0.08436(15) 0.35667(14) 0.0235(5) Uani 1 1 d . . .
C9 C 0.43272(18) 0.13889(16) 0.32006(14) 0.0231(5) Uani 1 1 d . . .
C10 C 0.2183(2) 0.14913(16) 0.46623(16) 0.0298(5) Uani 1 1 d . . .
H10A H 0.1420 0.1552 0.4757 0.036 Uiso 1 1 calc R . .
H10B H 0.2495 0.1011 0.5041 0.036 Uiso 1 1 calc R . .
C11 C 0.27595(18) 0.23244(15) 0.49571(15) 0.0247(5) Uani 1 1 d . . .
C12 C 0.3010(2) 0.24753(18) 0.58402(16) 0.0314(5) Uani 1 1 d . . .
H12 H 0.2876 0.2041 0.6250 0.038 Uiso 1 1 calc R . .
C13 C 0.3456(2) 0.32672(19) 0.61117(16) 0.0361(6) Uani 1 1 d . . .
H13 H 0.3626 0.3388 0.6713 0.043 Uiso 1 1 calc R . .
C14 C 0.3655(2) 0.38840(17) 0.55024(16) 0.0317(5) Uani 1 1 d . . .
H14 H 0.3945 0.4438 0.5678 0.038 Uiso 1 1 calc R . .
C15 C 0.34227(18) 0.36793(16) 0.46323(15) 0.0251(5) Uani 1 1 d . . .
C16 C 0.37120(19) 0.43093(17) 0.39534(16) 0.0294(5) Uani 1 1 d . . .
H16A H 0.4436 0.4161 0.3807 0.035 Uiso 1 1 calc R . .
H16B H 0.3746 0.4907 0.4199 0.035 Uiso 1 1 calc R . .
C17 C 0.0035(2) 0.25538(17) 0.30706(16) 0.0297(5) Uani 1 1 d . . .
H17 H 0.0143 0.1971 0.2890 0.036 Uiso 1 1 calc R . .
C18 C -0.0982(2) 0.27852(18) 0.32763(17) 0.0336(6) Uani 1 1 d . . .
H18 H -0.1550 0.2370 0.3226 0.040 Uiso 1 1 calc R . .
C19 C -0.1146(2) 0.36113(18) 0.35495(17) 0.0333(6) Uani 1 1 d . . .
H19 H -0.1831 0.3777 0.3696 0.040 Uiso 1 1 calc R . .
C20 C -0.02973(19) 0.42222(17) 0.36145(15) 0.0282(5) Uani 1 1 d . . .
C21 C -0.0405(2) 0.50840(18) 0.39147(16) 0.0343(6) Uani 1 1 d . . .
H21 H -0.1073 0.5269 0.4082 0.041 Uiso 1 1 calc R . .
C22 C 0.0436(2) 0.56546(18) 0.39671(17) 0.0364(6) Uani 1 1 d . . .
H22 H 0.0365 0.6224 0.4196 0.044 Uiso 1 1 calc R . .
C23 C 0.1406(2) 0.53983(17) 0.36829(16) 0.0330(5) Uani 1 1 d . . .
H23 H 0.1977 0.5808 0.3696 0.040 Uiso 1 1 calc R . .
C24 C 0.15489(19) 0.45671(16) 0.33860(14) 0.0265(5) Uani 1 1 d . . .
C25 C 0.07043(18) 0.39435(16) 0.33688(14) 0.0246(5) Uani 1 1 d . . .
N1 N 0.29617(15) 0.29147(13) 0.43619(12) 0.0228(4) Uani 1 1 d . . .
N2 N 0.40032(15) 0.21843(13) 0.28506(12) 0.0243(4) Uani 1 1 d . . .
N3 N 0.08558(15) 0.31030(13) 0.31144(12) 0.0243(4) Uani 1 1 d . . .
Cl1A Cl 0.62598(5) 0.49019(4) 0.21261(4) 0.03043(14) Uani 0.791(7) 1 d PD A 1
O1A O 0.6625(2) 0.42943(15) 0.15387(16) 0.0595(6) Uani 0.791(7) 1 d PD A 1
O2A O 0.5332(3) 0.4656(2) 0.2452(3) 0.0796(15) Uani 0.791(7) 1 d PD A 1
O3A O 0.6130(4) 0.57550(18) 0.1730(3) 0.0559(9) Uani 0.791(7) 1 d PD A 1
O4A O 0.7129(3) 0.5007(3) 0.2815(2) 0.0718(14) Uani 0.791(7) 1 d PD A 1
Cl1B Cl 0.62598(5) 0.49019(4) 0.21261(4) 0.03043(14) Uani 0.209(7) 1 d PD A 2
O1B O 0.6625(2) 0.42943(15) 0.15387(16) 0.0595(6) Uani 0.209(7) 1 d PD A 2
O2B O 0.5115(9) 0.4702(9) 0.1830(10) 0.062(4) Uiso 0.209(7) 1 d PD A 2
O3B O 0.6496(10) 0.5729(7) 0.2017(9) 0.043(3) Uiso 0.209(7) 1 d PD A 2
O4B O 0.6363(9) 0.4597(7) 0.3017(6) 0.046(3) Uiso 0.209(7) 1 d PD A 2
O11 O 0.21060(16) 0.27654(14) 0.15981(12) 0.0409(5) Uani 1 1 d . B .
O12 O 0.1226(2) 0.14947(15) 0.14715(15) 0.0538(6) Uani 1 1 d . B .
C26 C 0.1588(2) 0.21752(19) 0.11961(17) 0.0341(6) Uani 1 1 d . . .
C27A C 0.1370(2) 0.22966(19) 0.02084(17) 0.0387(7) Uani 0.881(8) 1 d PD B 3
F1A F 0.2130(3) 0.2702(5) -0.01337(17) 0.112(2) Uani 0.881(8) 1 d PD B 3
F2A F 0.1190(4) 0.1548(2) -0.0210(2) 0.0920(12) Uani 0.881(8) 1 d PD B 3
F3A F 0.0468(2) 0.2742(2) -0.00113(14) 0.0642(10) Uani 0.881(8) 1 d PD B 3
C27B C 0.1370(2) 0.22966(19) 0.02084(17) 0.0387(7) Uani 0.119(8) 1 d PD B 4
F1B F 0.2314(11) 0.2199(11) -0.0046(13) 0.043(5) Uiso 0.119(8) 1 d PD B 4
F2B F 0.0758(12) 0.1783(11) -0.0247(10) 0.039(5) Uiso 0.119(8) 1 d PD B 4
F3B F 0.1018(15) 0.3101(9) 0.0007(9) 0.042(5) Uiso 0.119(8) 1 d PD B 4
C28 C 0.4427(2) 0.3388(2) 0.03352(18) 0.0393(6) Uani 1 1 d . . .
C29 C 0.3821(3) 0.4183(3) 0.0402(3) 0.0731(11) Uani 1 1 d . . .
H29A H 0.3306 0.4099 0.0819 0.110 Uiso 1 1 calc R . .
H29B H 0.3433 0.4330 -0.0167 0.110 Uiso 1 1 calc R . .
H29C H 0.4315 0.4660 0.0600 0.110 Uiso 1 1 calc R . .
N4 N 0.4910(2) 0.27716(18) 0.02990(17) 0.0467(6) 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'
F F 0.0171 0.0103 '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'
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
O11 Zn1 N3 92.43(8) . .
O11 Zn1 N2 91.19(8) . .
N3 Zn1 N2 175.49(7) . .
O11 Zn1 N1 165.71(8) . .
N3 Zn1 N1 89.32(7) . .
N2 Zn1 N1 87.83(7) . .
O11 Zn1 S2 87.98(6) . .
N3 Zn1 S2 81.48(6) . .
N2 Zn1 S2 101.35(6) . .
N1 Zn1 S2 78.25(5) . .
O11 Zn1 S1 114.64(6) . .
N3 Zn1 S1 95.10(6) . .
N2 Zn1 S1 80.93(6) . .
N1 Zn1 S1 79.28(5) . .
S2 Zn1 S1 157.30(2) . .
C8 S1 C10 101.55(11) . .
C8 S1 Zn1 96.60(8) . .
C10 S1 Zn1 97.09(8) . .
C24 S2 C16 100.88(11) . .
C24 S2 Zn1 94.83(8) . .
C16 S2 Zn1 96.48(8) . .
N2 C1 C2 123.7(2) . .
N2 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 118.8(2) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 120.1(2) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 122.7(2) . .
C3 C4 C9 117.8(2) . .
C5 C4 C9 119.6(2) . .
C6 C5 C4 120.5(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.6(2) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.6(2) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 120.2(2) . .
C7 C8 S1 119.22(18) . .
C9 C8 S1 120.41(18) . .
N2 C9 C8 120.3(2) . .
N2 C9 C4 121.3(2) . .
C8 C9 C4 118.5(2) . .
C11 C10 S1 116.94(17) . .
C11 C10 H10A 108.1 . .
S1 C10 H10A 108.1 . .
C11 C10 H10B 108.1 . .
S1 C10 H10B 108.1 . .
H10A C10 H10B 107.3 . .
N1 C11 C12 122.1(2) . .
N1 C11 C10 119.1(2) . .
C12 C11 C10 118.7(2) . .
C13 C12 C11 118.7(2) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 119.5(2) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 118.8(2) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N1 C15 C14 122.0(2) . .
N1 C15 C16 118.0(2) . .
C14 C15 C16 120.0(2) . .
C15 C16 S2 113.32(16) . .
C15 C16 H16A 108.9 . .
S2 C16 H16A 108.9 . .
C15 C16 H16B 108.9 . .
S2 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
N3 C17 C18 123.5(2) . .
N3 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C19 C18 C17 119.1(2) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 119.8(2) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 122.7(2) . .
C19 C20 C25 117.7(2) . .
C21 C20 C25 119.6(2) . .
C22 C21 C20 120.8(2) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 119.8(2) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 121.4(2) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 120.0(2) . .
C23 C24 S2 119.35(19) . .
C25 C24 S2 120.58(19) . .
N3 C25 C24 120.4(2) . .
N3 C25 C20 121.3(2) . .
C24 C25 C20 118.2(2) . .
C11 N1 C15 118.8(2) . .
C11 N1 Zn1 120.65(16) . .
C15 N1 Zn1 120.40(15) . .
C1 N2 C9 118.4(2) . .
C1 N2 Zn1 120.38(17) . .
C9 N2 Zn1 121.13(15) . .
C17 N3 C25 118.5(2) . .
C17 N3 Zn1 121.75(17) . .
C25 N3 Zn1 119.37(15) . .
O2A Cl1A O1A 114.41(19) . .
O2A Cl1A O4A 110.6(3) . .
O1A Cl1A O4A 106.10(18) . .
O2A Cl1A O3A 110.5(2) . .
O1A Cl1A O3A 110.26(18) . .
O4A Cl1A O3A 104.5(2) . .
C26 O11 Zn1 118.91(19) . .
O11 C26 O12 129.4(3) . .
O11 C26 C27A 115.6(3) . .
O12 C26 C27A 115.0(2) . .
F1A C27A F2A 107.4(3) . .
F1A C27A F3A 107.0(3) . .
F2A C27A F3A 103.5(3) . .
F1A C27A C26 114.8(2) . .
F2A C27A C26 112.5(3) . .
F3A C27A C26 110.8(2) . .
N4 C28 C29 178.6(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 2.0781(19) .
Zn1 N3 2.1286(19) .
Zn1 N2 2.132(2) .
Zn1 N1 2.2536(18) .
Zn1 S2 2.5181(7) .
Zn1 S1 2.5233(7) .
S1 C8 1.780(2) .
S1 C10 1.811(2) .
S2 C24 1.781(3) .
S2 C16 1.811(2) .
C1 N2 1.321(3) .
C1 C2 1.406(4) .
C1 H1 0.9500 .
C2 C3 1.355(4) .
C2 H2 0.9500 .
C3 C4 1.411(4) .
C3 H3 0.9500 .
C4 C5 1.414(4) .
C4 C9 1.422(3) .
C5 C6 1.355(4) .
C5 H5 0.9500 .
C6 C7 1.409(4) .
C6 H6 0.9500 .
C7 C8 1.370(3) .
C7 H7 0.9500 .
C8 C9 1.422(3) .
C9 N2 1.374(3) .
C10 C11 1.508(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N1 1.341(3) .
C11 C12 1.388(3) .
C12 C13 1.379(4) .
C12 H12 0.9500 .
C13 C14 1.382(4) .
C13 H13 0.9500 .
C14 C15 1.382(3) .
C14 H14 0.9500 .
C15 N1 1.349(3) .
C15 C16 1.508(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N3 1.324(3) .
C17 C18 1.399(4) .
C17 H17 0.9500 .
C18 C19 1.358(4) .
C18 H18 0.9500 .
C19 C20 1.411(4) .
C19 H19 0.9500 .
C20 C21 1.412(4) .
C20 C25 1.424(3) .
C21 C22 1.364(4) .
C21 H21 0.9500 .
C22 C23 1.402(4) .
C22 H22 0.9500 .
C23 C24 1.373(4) .
C23 H23 0.9500 .
C24 C25 1.423(3) .
C25 N3 1.367(3) .
Cl1A O2A 1.379(3) .
Cl1A O1A 1.420(2) .
Cl1A O4A 1.436(3) .
Cl1A O3A 1.445(3) .
O11 C26 1.234(3) .
O12 C26 1.235(4) .
C26 C27A 1.536(4) .
C27A F1A 1.305(4) .
C27A F2A 1.324(4) .
C27A F3A 1.328(3) .
C28 N4 1.126(4) .
C28 C29 1.446(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
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
O11 Zn1 S1 C8 93.34(10) . . . .
N3 Zn1 S1 C8 -171.62(9) . . . .
N2 Zn1 S1 C8 6.21(9) . . . .
N1 Zn1 S1 C8 -83.28(9) . . . .
S2 Zn1 S1 C8 -91.55(9) . . . .
O11 Zn1 S1 C10 -164.09(10) . . . .
N3 Zn1 S1 C10 -69.06(10) . . . .
N2 Zn1 S1 C10 108.78(10) . . . .
N1 Zn1 S1 C10 19.28(10) . . . .
S2 Zn1 S1 C10 11.02(11) . . . .
O11 Zn1 S2 C24 106.74(9) . . . .
N3 Zn1 S2 C24 13.98(9) . . . .
N2 Zn1 S2 C24 -162.45(9) . . . .
N1 Zn1 S2 C24 -77.10(9) . . . .
S1 Zn1 S2 C24 -68.81(9) . . . .
O11 Zn1 S2 C16 -151.71(10) . . . .
N3 Zn1 S2 C16 115.54(10) . . . .
N2 Zn1 S2 C16 -60.90(10) . . . .
N1 Zn1 S2 C16 24.45(10) . . . .
S1 Zn1 S2 C16 32.74(11) . . . .
N2 C1 C2 C3 0.6(4) . . . .
C1 C2 C3 C4 0.1(4) . . . .
C2 C3 C4 C5 178.0(2) . . . .
C2 C3 C4 C9 -0.6(4) . . . .
C3 C4 C5 C6 -178.6(2) . . . .
C9 C4 C5 C6 -0.1(4) . . . .
C4 C5 C6 C7 0.2(4) . . . .
C5 C6 C7 C8 -0.4(4) . . . .
C6 C7 C8 C9 0.5(4) . . . .
C6 C7 C8 S1 176.49(19) . . . .
C10 S1 C8 C7 79.0(2) . . . .
Zn1 S1 C8 C7 177.65(18) . . . .
C10 S1 C8 C9 -105.03(19) . . . .
Zn1 S1 C8 C9 -6.38(18) . . . .
C7 C8 C9 N2 177.9(2) . . . .
S1 C8 C9 N2 2.0(3) . . . .
C7 C8 C9 C4 -0.3(3) . . . .
S1 C8 C9 C4 -176.28(16) . . . .
C3 C4 C9 N2 0.5(3) . . . .
C5 C4 C9 N2 -178.1(2) . . . .
C3 C4 C9 C8 178.7(2) . . . .
C5 C4 C9 C8 0.1(3) . . . .
C8 S1 C10 C11 71.1(2) . . . .
Zn1 S1 C10 C11 -27.15(19) . . . .
S1 C10 C11 N1 21.0(3) . . . .
S1 C10 C11 C12 -162.54(19) . . . .
N1 C11 C12 C13 1.6(4) . . . .
C10 C11 C12 C13 -174.7(2) . . . .
C11 C12 C13 C14 -0.8(4) . . . .
C12 C13 C14 C15 -1.6(4) . . . .
C13 C14 C15 N1 3.3(4) . . . .
C13 C14 C15 C16 -175.1(2) . . . .
N1 C15 C16 S2 35.0(3) . . . .
C14 C15 C16 S2 -146.5(2) . . . .
C24 S2 C16 C15 58.1(2) . . . .
Zn1 S2 C16 C15 -38.10(19) . . . .
N3 C17 C18 C19 -1.1(4) . . . .
C17 C18 C19 C20 0.5(4) . . . .
C18 C19 C20 C21 -178.3(2) . . . .
C18 C19 C20 C25 1.3(4) . . . .
C19 C20 C21 C22 -180.0(2) . . . .
C25 C20 C21 C22 0.4(4) . . . .
C20 C21 C22 C23 3.0(4) . . . .
C21 C22 C23 C24 -3.0(4) . . . .
C22 C23 C24 C25 -0.5(4) . . . .
C22 C23 C24 S2 176.03(19) . . . .
C16 S2 C24 C23 70.5(2) . . . .
Zn1 S2 C24 C23 168.11(18) . . . .
C16 S2 C24 C25 -112.95(19) . . . .
Zn1 S2 C24 C25 -15.39(18) . . . .
C23 C24 C25 N3 -176.8(2) . . . .
S2 C24 C25 N3 6.7(3) . . . .
C23 C24 C25 C20 3.8(3) . . . .
S2 C24 C25 C20 -172.70(16) . . . .
C19 C20 C25 N3 -2.8(3) . . . .
C21 C20 C25 N3 176.9(2) . . . .
C19 C20 C25 C24 176.6(2) . . . .
C21 C20 C25 C24 -3.7(3) . . . .
C12 C11 N1 C15 0.0(3) . . . .
C10 C11 N1 C15 176.3(2) . . . .
C12 C11 N1 Zn1 -175.54(18) . . . .
C10 C11 N1 Zn1 0.8(3) . . . .
C14 C15 N1 C11 -2.5(3) . . . .
C16 C15 N1 C11 176.0(2) . . . .
C14 C15 N1 Zn1 173.05(18) . . . .
C16 C15 N1 Zn1 -8.5(3) . . . .
O11 Zn1 N1 C11 178.1(3) . . . .
N3 Zn1 N1 C11 80.92(17) . . . .
N2 Zn1 N1 C11 -95.58(17) . . . .
S2 Zn1 N1 C11 162.35(17) . . . .
S1 Zn1 N1 C11 -14.40(16) . . . .
O11 Zn1 N1 C15 2.7(4) . . . .
N3 Zn1 N1 C15 -94.53(17) . . . .
N2 Zn1 N1 C15 88.98(17) . . . .
S2 Zn1 N1 C15 -13.09(16) . . . .
S1 Zn1 N1 C15 170.16(17) . . . .
C2 C1 N2 C9 -0.7(4) . . . .
C2 C1 N2 Zn1 175.9(2) . . . .
C8 C9 N2 C1 -178.1(2) . . . .
C4 C9 N2 C1 0.1(3) . . . .
C8 C9 N2 Zn1 5.4(3) . . . .
C4 C9 N2 Zn1 -176.36(16) . . . .
O11 Zn1 N2 C1 61.54(19) . . . .
N3 Zn1 N2 C1 -155.1(9) . . . .
N1 Zn1 N2 C1 -104.19(19) . . . .
S2 Zn1 N2 C1 -26.64(19) . . . .
S1 Zn1 N2 C1 176.32(18) . . . .
O11 Zn1 N2 C9 -122.03(17) . . . .
N3 Zn1 N2 C9 21.3(10) . . . .
N1 Zn1 N2 C9 72.24(17) . . . .
S2 Zn1 N2 C9 149.79(15) . . . .
S1 Zn1 N2 C9 -7.25(15) . . . .
C18 C17 N3 C25 -0.4(4) . . . .
C18 C17 N3 Zn1 172.55(19) . . . .
C24 C25 N3 C17 -177.0(2) . . . .
C20 C25 N3 C17 2.3(3) . . . .
C24 C25 N3 Zn1 9.8(3) . . . .
C20 C25 N3 Zn1 -170.78(16) . . . .
O11 Zn1 N3 C17 84.35(19) . . . .
N2 Zn1 N3 C17 -59.0(10) . . . .
N1 Zn1 N3 C17 -109.84(18) . . . .
S2 Zn1 N3 C17 171.94(18) . . . .
S1 Zn1 N3 C17 -30.66(18) . . . .
O11 Zn1 N3 C25 -102.76(16) . . . .
N2 Zn1 N3 C25 113.9(9) . . . .
N1 Zn1 N3 C25 63.05(16) . . . .
S2 Zn1 N3 C25 -15.17(15) . . . .
S1 Zn1 N3 C25 142.23(15) . . . .
N3 Zn1 O11 C26 -78.9(2) . . . .
N2 Zn1 O11 C26 98.4(2) . . . .
N1 Zn1 O11 C26 -175.7(2) . . . .
S2 Zn1 O11 C26 -160.3(2) . . . .
S1 Zn1 O11 C26 17.8(2) . . . .
Zn1 O11 C26 O12 -1.5(4) . . . .
Zn1 O11 C26 C27A 179.19(16) . . . .
O11 C26 C27A F1A 33.1(5) . . . .
O12 C26 C27A F1A -146.3(4) . . . .
O11 C26 C27A F2A 156.3(3) . . . .
O12 C26 C27A F2A -23.1(4) . . . .
O11 C26 C27A F3A -88.3(3) . . . .
O12 C26 C27A F3A 92.3(3) . . . .
