#------------------------------------------------------------------------------
#$Date: 2017-11-30 21:25:31 +0200 (Thu, 30 Nov 2017) $
#$Revision: 203832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/94/2209421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209421
loop_
_publ_author_name
'Silva, Luiz Everson da'
'Joussef, Antonio Carlos'
'Foro, Sabine'
'Schmidt, Boris'
_publ_section_title
;Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-κ²N,N']zinc(II)
 hemihydrate
;
_journal_coeditor_code           BT2115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1719
_journal_page_last               m1721
_journal_paper_doi               10.1107/S1600536806024111
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C15 H10 F1 N2 O2 S1)2] , 0.5H2 O'
_chemical_formula_moiety         'C30 H20 F2 N4 O4 S2 Zn , 0.5H2 O'
_chemical_formula_sum            'C30 H21 F2 N4 O4.5 S2 Zn'
_chemical_formula_weight         677.00
_chemical_name_systematic
;
Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-κ²N,N']zinc(II)
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.7100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4010(10)
_cell_length_b                   16.8430(10)
_cell_length_c                   17.1860(10)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.15
_cell_measurement_theta_min      2.28
_cell_volume                     5634.8(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire CCD area-detector'
_diffrn_measurement_method
'Rotation method data acquisition using ω and φ'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20017
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                3364
_reflns_number_total             5667
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H21 F2 N4 O4.50 S2 Zn'
_cod_database_code               2209421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_attached_hydrogens
Zn Zn1 0.27849(2) 0.22340(3) 0.26811(3) 0.0549(2) Uani d . 1 0
S S1 0.31379(7) 0.40397(7) 0.30890(8) 0.0696(4) Uani d . 1 0
S S2 0.42269(6) 0.14706(6) 0.35732(8) 0.0635(3) Uani d . 1 0
F F1 0.54774(16) 0.4624(2) 0.6884(2) 0.1289(12) Uani d . 1 0
F F2 0.43892(15) -0.19859(16) 0.3587(2) 0.0941(9) Uani d . 1 0
O O1 0.27345(17) 0.47538(18) 0.2785(2) 0.0934(11) Uani d . 1 0
O O2 0.3419(2) 0.3770(2) 0.2572(2) 0.1026(13) Uani d . 1 0
O O3 0.41631(16) 0.17148(17) 0.4326(2) 0.0785(9) Uani d . 1 0
O O4 0.47965(15) 0.17735(18) 0.3565(2) 0.0878(10) Uani d . 1 0
N N1 0.27266(18) 0.32925(18) 0.3110(2) 0.0574(9) Uani d . 1 0
N N2 0.22516(16) 0.19085(18) 0.3233(2) 0.0487(8) Uani d . 1 0
N N3 0.35004(16) 0.16763(19) 0.2647(2) 0.0526(8) Uani d . 1 0
N N4 0.22183(16) 0.19866(16) 0.1278(2) 0.0427(7) Uani d . 1 0
C C1 0.2341(2) 0.3308(2) 0.3508(3) 0.0493(10) Uani d . 1 0
C C2 0.2165(2) 0.3950(3) 0.3820(3) 0.0662(12) Uani d . 1 0
H H2 0.2308 0.4454 0.3780 0.079 Uiso calc R 1 0
C C3 0.1766(2) 0.3854(3) 0.4203(3) 0.0742(13) Uani d . 1 0
H H3 0.1657 0.4300 0.4415 0.089 Uiso calc R 1 0
C C4 0.1541(2) 0.3139(3) 0.4269(3) 0.0717(13) Uani d . 1 0
H H4 0.1284 0.3095 0.4529 0.086 Uiso calc R 1 0
C C5 0.1694(2) 0.2456(3) 0.3947(3) 0.0557(10) Uani d . 1 0
C C6 0.1483(2) 0.1683(3) 0.3981(3) 0.0648(12) Uani d . 1 0
H H6 0.1226 0.1598 0.4235 0.078 Uiso calc R 1 0
C C7 0.1649(2) 0.1072(3) 0.3651(3) 0.0703(13) Uani d . 1 0
H H7 0.1509 0.0561 0.3676 0.084 Uiso calc R 1 0
C C8 0.2034(2) 0.1200(2) 0.3270(3) 0.0612(11) Uani d . 1 0
H H8 0.2140 0.0769 0.3033 0.073 Uiso calc R 1 0
C C9 0.20969(19) 0.2551(2) 0.3568(2) 0.0482(9) Uani d . 1 0
C C10 0.3839(2) 0.4218(2) 0.4238(3) 0.0512(10) Uani d . 1 0
C C11 0.3866(2) 0.4880(2) 0.4721(3) 0.0641(12) Uani d . 1 0
H H11 0.3504 0.5240 0.4443 0.077 Uiso calc R 1 0
C C12 0.4420(3) 0.5015(3) 0.5607(3) 0.0740(13) Uani d . 1 0
H H12 0.4442 0.5470 0.5928 0.089 Uiso calc R 1 0
C C13 0.4932(3) 0.4484(3) 0.6008(4) 0.0777(14) Uani d . 1 0
C C14 0.4928(3) 0.3817(3) 0.5572(4) 0.0850(15) Uani d . 1 0
H H14 0.5291 0.3460 0.5871 0.102 Uiso calc R 1 0
C C15 0.4370(3) 0.3674(3) 0.4664(4) 0.0726(13) Uani d . 1 0
H H15 0.4355 0.3218 0.4348 0.087 Uiso calc R 1 0
C C16 0.3326(2) 0.1495(2) 0.1750(3) 0.0484(10) Uani d . 1 0
C C17 0.3735(2) 0.1193(3) 0.1484(3) 0.0643(12) Uani d . 1 0
H H17 0.4197 0.1101 0.1935 0.077 Uiso calc R 1 0
C C18 0.3475(3) 0.1019(2) 0.0551(4) 0.0702(13) Uani d . 1 0
H H18 0.3771 0.0817 0.0398 0.084 Uiso calc R 1 0
C C19 0.2806(3) 0.1134(2) -0.0139(3) 0.0626(12) Uani d . 1 0
H H19 0.2644 0.0992 -0.0751 0.075 Uiso calc R 1 0
C C20 0.2357(2) 0.1473(2) 0.0074(3) 0.0462(9) Uani d . 1 0
C C21 0.1674(2) 0.1659(2) -0.0588(3) 0.0568(11) Uani d . 1 0
H H21 0.1485 0.1552 -0.1216 0.068 Uiso calc R 1 0
C C22 0.1278(2) 0.1996(2) -0.0324(3) 0.0587(11) Uani d . 1 0
H H22 0.0821 0.2121 -0.0765 0.070 Uiso calc R 1 0
C C23 0.1575(2) 0.2149(2) 0.0620(3) 0.0514(10) Uani d . 1 0
H H23 0.1303 0.2380 0.0798 0.062 Uiso calc R 1 0
C C24 0.26235(19) 0.16466(19) 0.1020(3) 0.0422(9) Uani d . 1 0
C C25 0.43029(19) 0.0425(2) 0.3606(3) 0.0526(10) Uani d . 1 0
C C26 0.4779(2) 0.0051(3) 0.3503(4) 0.0804(15) Uani d . 1 0
H H26 0.5080 0.0351 0.3430 0.097 Uiso calc R 1 0
C C27 0.4810(2) -0.0767(3) 0.3507(4) 0.0812(15) Uani d . 1 0
H H27 0.5133 -0.1026 0.3443 0.097 Uiso calc R 1 0
C C28 0.4363(2) -0.1179(3) 0.3604(3) 0.0619(11) Uani d . 1 0
C C29 0.3890(2) -0.0838(3) 0.3702(3) 0.0728(13) Uani d . 1 0
H H29 0.3587 -0.1147 0.3762 0.087 Uiso calc R 1 0
C C30 0.3859(2) -0.0031(3) 0.3713(3) 0.0680(12) Uani d . 1 0
H H30 0.3539 0.0214 0.3793 0.082 Uiso calc R 1 0
O O5 0.5000 0.3306(11) 0.2500 0.556(18) Uani d S 1 2
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'
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_publ_flag
N3 Zn1 N1 133.55(14) y
N3 Zn1 N2 130.46(13) y
N1 Zn1 N2 83.12(13) y
N3 Zn1 N4 82.66(12) y
N1 Zn1 N4 119.49(13) y
N2 Zn1 N4 109.46(12) y
N3 Zn1 O3 52.89(11) ?
N1 Zn1 O3 99.97(12) ?
N2 Zn1 O3 95.72(11) ?
N4 Zn1 O3 134.69(10) ?
N3 Zn1 O2 87.23(12) ?
N1 Zn1 O2 52.25(11) ?
N2 Zn1 O2 135.27(11) ?
N4 Zn1 O2 96.87(10) ?
O3 Zn1 O2 90.00(10) ?
O1 S1 O2 118.2(2) ?
O1 S1 N1 112.7(2) ?
O2 S1 N1 104.59(18) ?
O1 S1 C10 106.31(19) ?
O2 S1 C10 106.6(2) ?
N1 S1 C10 107.93(17) ?
O4 S2 O3 117.8(2) ?
O4 S2 N3 113.24(18) ?
O3 S2 N3 104.45(18) ?
O4 S2 C25 106.08(19) ?
O3 S2 C25 108.31(19) ?
N3 S2 C25 106.33(18) ?
S1 O2 Zn1 79.95(13) ?
S2 O3 Zn1 80.26(13) ?
C1 N1 S1 123.7(3) ?
C1 N1 Zn1 113.4(2) ?
S1 N1 Zn1 122.63(19) ?
C8 N2 C9 120.0(3) ?
C8 N2 Zn1 128.8(3) ?
C9 N2 Zn1 111.1(2) ?
C16 N3 S2 123.5(3) ?
C16 N3 Zn1 114.2(2) ?
S2 N3 Zn1 122.21(18) ?
C23 N4 C24 118.3(3) ?
C23 N4 Zn1 130.8(3) ?
C24 N4 Zn1 110.6(2) ?
C2 C1 N1 128.3(4) ?
C2 C1 C9 117.4(4) ?
N1 C1 C9 114.2(3) ?
C1 C2 C3 120.7(4) ?
C1 C2 H2 119.7 ?
C3 C2 H2 119.7 ?
C4 C3 C2 122.0(4) ?
C4 C3 H3 119.0 ?
C2 C3 H3 119.0 ?
C3 C4 C5 120.1(4) ?
C3 C4 H4 119.9 ?
C5 C4 H4 119.9 ?
C6 C5 C4 124.7(4) ?
C6 C5 C9 117.4(4) ?
C4 C5 C9 117.8(4) ?
C7 C6 C5 120.4(4) ?
C7 C6 H6 119.8 ?
C5 C6 H6 119.8 ?
C6 C7 C8 119.8(4) ?
C6 C7 H7 120.1 ?
C8 C7 H7 120.1 ?
N2 C8 C7 122.1(4) ?
N2 C8 H8 118.9 ?
C7 C8 H8 118.9 ?
N2 C9 C5 120.1(4) ?
N2 C9 C1 118.0(3) ?
C5 C9 C1 121.9(4) ?
C11 C10 C15 119.5(4) ?
C11 C10 S1 121.4(3) ?
C15 C10 S1 119.1(3) ?
C12 C11 C10 120.5(4) ?
C12 C11 H11 119.7 ?
C10 C11 H11 119.7 ?
C13 C12 C11 119.3(5) ?
C13 C12 H12 120.4 ?
C11 C12 H12 120.4 ?
C12 C13 C14 122.7(5) ?
C12 C13 F1 118.7(5) ?
C14 C13 F1 118.6(5) ?
C13 C14 C15 118.8(5) ?
C13 C14 H14 120.6 ?
C15 C14 H14 120.6 ?
C10 C15 C14 119.2(4) ?
C10 C15 H15 120.4 ?
C14 C15 H15 120.4 ?
C17 C16 N3 128.5(4) ?
C17 C16 C24 116.7(4) ?
N3 C16 C24 114.8(3) ?
C16 C17 C18 121.6(4) ?
C16 C17 H17 119.2 ?
C18 C17 H17 119.2 ?
C19 C18 C17 122.1(4) ?
C19 C18 H18 119.0 ?
C17 C18 H18 119.0 ?
C18 C19 C20 119.8(4) ?
C18 C19 H19 120.1 ?
C20 C19 H19 120.1 ?
C21 C20 C24 118.0(3) ?
C21 C20 C19 124.3(4) ?
C24 C20 C19 117.8(4) ?
C22 C21 C20 120.5(4) ?
C22 C21 H21 119.7 ?
C20 C21 H21 119.7 ?
C21 C22 C23 118.4(4) ?
C21 C22 H22 120.8 ?
C23 C22 H22 120.8 ?
N4 C23 C22 123.8(4) ?
N4 C23 H23 118.1 ?
C22 C23 H23 118.1 ?
N4 C24 C20 121.0(3) ?
N4 C24 C16 117.0(3) ?
C20 C24 C16 122.1(3) ?
C26 C25 C30 119.0(4) ?
C26 C25 S2 121.8(3) ?
C30 C25 S2 119.2(3) ?
C25 C26 C27 120.1(4) ?
C25 C26 H26 119.9 ?
C27 C26 H26 119.9 ?
C28 C27 C26 118.3(4) ?
C28 C27 H27 120.8 ?
C26 C27 H27 120.8 ?
C29 C28 C27 123.3(4) ?
C29 C28 F2 118.8(4) ?
C27 C28 F2 117.8(4) ?
C28 C29 C30 119.1(4) ?
C28 C29 H29 120.5 ?
C30 C29 H29 120.5 ?
C29 C30 C25 120.2(4) ?
C29 C30 H30 119.9 ?
C25 C30 H30 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N3 1.949(3) y
Zn1 N1 1.963(3) y
Zn1 N2 2.018(3) y
Zn1 N4 2.049(3) y
Zn1 O3 3.006(3) ?
Zn1 O2 3.039(3) ?
S1 O1 1.436(3) ?
S1 O2 1.441(3) ?
S1 N1 1.597(3) ?
S1 C10 1.756(4) ?
S2 O4 1.435(3) ?
S2 O3 1.441(3) ?
S2 N3 1.594(3) ?
S2 C25 1.768(4) ?
F1 C13 1.348(5) ?
F2 C28 1.361(5) ?
N1 C1 1.404(5) ?
N2 C8 1.313(5) ?
N2 C9 1.365(5) ?
N3 C16 1.392(5) ?
N4 C23 1.315(5) ?
N4 C24 1.375(4) ?
C1 C2 1.366(5) ?
C1 C9 1.423(5) ?
C2 C3 1.420(6) ?
C2 H2 0.9300 ?
C3 C4 1.345(6) ?
C3 H3 0.9300 ?
C4 C5 1.406(6) ?
C4 H4 0.9300 ?
C5 C6 1.405(6) ?
C5 C9 1.422(5) ?
C6 C7 1.333(6) ?
C6 H6 0.9300 ?
C7 C8 1.394(5) ?
C7 H7 0.9300 ?
C8 H8 0.9300 ?
C10 C11 1.370(5) ?
C10 C15 1.382(6) ?
C11 C12 1.363(6) ?
C11 H11 0.9300 ?
C12 C13 1.339(6) ?
C12 H12 0.9300 ?
C13 C14 1.347(6) ?
C14 C15 1.390(6) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 C17 1.368(5) ?
C16 C24 1.433(5) ?
C17 C18 1.394(6) ?
C17 H17 0.9300 ?
C18 C19 1.354(6) ?
C18 H18 0.9300 ?
C19 C20 1.413(5) ?
C19 H19 0.9300 ?
C20 C21 1.389(5) ?
C20 C24 1.411(5) ?
C21 C22 1.360(5) ?
C21 H21 0.9300 ?
C22 C23 1.390(5) ?
C22 H22 0.9300 ?
C23 H23 0.9300 ?
C25 C26 1.374(6) ?
C25 C30 1.384(5) ?
C26 C27 1.380(6) ?
C26 H26 0.9300 ?
C27 C28 1.342(6) ?
C27 H27 0.9300 ?
C28 C29 1.338(6) ?
C29 C30 1.361(6) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 O1 4_545 0.93 2.33 3.256(5) 171.2
C21 H21 O2 7 0.93 2.52 3.373(5) 152.5
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
O1 S1 O2 Zn1 -131.33(17)
N1 S1 O2 Zn1 -5.06(17)
C10 S1 O2 Zn1 109.13(14)
N3 Zn1 O2 S1 -150.45(18)
N1 Zn1 O2 S1 5.03(17)
N2 Zn1 O2 S1 0.5(3)
N4 Zn1 O2 S1 127.29(17)
O3 Zn1 O2 S1 -97.61(17)
O4 S2 O3 Zn1 123.73(17)
N3 S2 O3 Zn1 -2.92(14)
C25 S2 O3 Zn1 -115.95(14)
N3 Zn1 O3 S2 2.90(14)
N1 Zn1 O3 S2 -135.19(14)
N2 Zn1 O3 S2 140.81(15)
N4 Zn1 O3 S2 16.1(2)
O2 Zn1 O3 S2 -83.62(13)
O1 S1 N1 C1 -47.0(4)
O2 S1 N1 C1 -176.7(3)
C10 S1 N1 C1 70.1(4)
O1 S1 N1 Zn1 138.8(2)
O2 S1 N1 Zn1 9.2(3)
C10 S1 N1 Zn1 -104.1(2)
N3 Zn1 N1 C1 -145.1(2)
N2 Zn1 N1 C1 -3.2(3)
N4 Zn1 N1 C1 105.3(3)
O3 Zn1 N1 C1 -97.8(3)
O2 Zn1 N1 C1 180.0(3)
N3 Zn1 N1 S1 29.6(3)
N2 Zn1 N1 S1 171.5(2)
N4 Zn1 N1 S1 -80.0(3)
O3 Zn1 N1 S1 76.9(2)
O2 Zn1 N1 S1 -5.31(17)
N3 Zn1 N2 C8 -35.8(4)
N1 Zn1 N2 C8 -179.8(4)
N4 Zn1 N2 C8 61.3(4)
O3 Zn1 N2 C8 -80.4(3)
O2 Zn1 N2 C8 -176.2(3)
N3 Zn1 N2 C9 146.8(2)
N1 Zn1 N2 C9 2.8(2)
N4 Zn1 N2 C9 -116.1(2)
O3 Zn1 N2 C9 102.2(2)
O2 Zn1 N2 C9 6.4(3)
O4 S2 N3 C16 54.2(4)
O3 S2 N3 C16 -176.4(3)
C25 S2 N3 C16 -61.9(3)
O4 S2 N3 Zn1 -124.2(2)
O3 S2 N3 Zn1 5.3(3)
C25 S2 N3 Zn1 119.7(2)
N1 Zn1 N3 C16 -116.4(3)
N2 Zn1 N3 C16 117.2(3)
N4 Zn1 N3 C16 7.8(2)
O3 Zn1 N3 C16 178.4(3)
O2 Zn1 N3 C16 -89.5(3)
N1 Zn1 N3 S2 62.1(3)
N2 Zn1 N3 S2 -64.3(3)
N4 Zn1 N3 S2 -173.7(2)
O3 Zn1 N3 S2 -3.06(15)
O2 Zn1 N3 S2 89.0(2)
N3 Zn1 N4 C23 179.4(3)
N1 Zn1 N4 C23 -44.1(3)
N2 Zn1 N4 C23 49.0(3)
O3 Zn1 N4 C23 168.9(3)
O2 Zn1 N4 C23 -94.3(3)
N3 Zn1 N4 C24 -5.9(2)
N1 Zn1 N4 C24 130.6(2)
N2 Zn1 N4 C24 -136.3(2)
O3 Zn1 N4 C24 -16.4(3)
O2 Zn1 N4 C24 80.4(2)
S1 N1 C1 C2 9.8(6)
Zn1 N1 C1 C2 -175.6(3)
S1 N1 C1 C9 -171.6(3)
Zn1 N1 C1 C9 3.1(4)
N1 C1 C2 C3 179.8(4)
C9 C1 C2 C3 1.2(6)
C1 C2 C3 C4 -0.6(7)
C2 C3 C4 C5 -0.5(7)
C3 C4 C5 C6 -179.8(4)
C3 C4 C5 C9 0.9(6)
C4 C5 C6 C7 179.5(4)
C9 C5 C6 C7 -1.2(6)
C5 C6 C7 C8 -0.1(7)
C9 N2 C8 C7 -0.6(6)
Zn1 N2 C8 C7 -177.9(3)
C6 C7 C8 N2 1.0(7)
C8 N2 C9 C5 -0.7(5)
Zn1 N2 C9 C5 177.0(3)
C8 N2 C9 C1 -179.6(4)
Zn1 N2 C9 C1 -1.9(4)
C6 C5 C9 N2 1.5(5)
C4 C5 C9 N2 -179.1(4)
C6 C5 C9 C1 -179.6(4)
C4 C5 C9 C1 -0.2(6)
C2 C1 C9 N2 178.1(4)
N1 C1 C9 N2 -0.7(5)
C2 C1 C9 C5 -0.9(6)
N1 C1 C9 C5 -179.6(3)
O1 S1 C10 C11 9.9(4)
O2 S1 C10 C11 136.9(3)
N1 S1 C10 C11 -111.2(3)
O1 S1 C10 C15 -170.6(3)
O2 S1 C10 C15 -43.7(4)
N1 S1 C10 C15 68.2(4)
C15 C10 C11 C12 1.7(6)
S1 C10 C11 C12 -178.9(3)
C10 C11 C12 C13 -1.4(7)
C11 C12 C13 C14 0.4(8)
C11 C12 C13 F1 179.9(4)
C12 C13 C14 C15 0.3(8)
F1 C13 C14 C15 -179.3(4)
C11 C10 C15 C14 -1.0(6)
S1 C10 C15 C14 179.5(3)
C13 C14 C15 C10 0.0(7)
S2 N3 C16 C17 -6.7(6)
Zn1 N3 C16 C17 171.8(3)
S2 N3 C16 C24 173.2(2)
Zn1 N3 C16 C24 -8.4(4)
N3 C16 C17 C18 177.9(4)
C24 C16 C17 C18 -1.9(6)
C16 C17 C18 C19 -0.3(7)
C17 C18 C19 C20 2.7(6)
C18 C19 C20 C21 176.0(4)
C18 C19 C20 C24 -2.6(5)
C24 C20 C21 C22 -0.2(5)
C19 C20 C21 C22 -178.9(4)
C20 C21 C22 C23 0.1(6)
C24 N4 C23 C22 0.1(5)
Zn1 N4 C23 C22 174.5(3)
C21 C22 C23 N4 0.0(6)
C23 N4 C24 C20 -0.3(5)
Zn1 N4 C24 C20 -175.7(3)
C23 N4 C24 C16 178.5(3)
Zn1 N4 C24 C16 3.1(4)
C21 C20 C24 N4 0.3(5)
C19 C20 C24 N4 179.1(3)
C21 C20 C24 C16 -178.4(3)
C19 C20 C24 C16 0.4(5)
C17 C16 C24 N4 -176.9(3)
N3 C16 C24 N4 3.3(5)
C17 C16 C24 C20 1.9(5)
N3 C16 C24 C20 -178.0(3)
O4 S2 C25 C26 -8.2(4)
O3 S2 C25 C26 -135.6(4)
N3 S2 C25 C26 112.7(4)
O4 S2 C25 C30 173.6(3)
O3 S2 C25 C30 46.2(4)
N3 S2 C25 C30 -65.5(4)
C30 C25 C26 C27 0.0(7)
S2 C25 C26 C27 -178.2(4)
C25 C26 C27 C28 0.7(8)
C26 C27 C28 C29 -0.4(7)
C26 C27 C28 F2 178.7(4)
C27 C28 C29 C30 -0.6(7)
F2 C28 C29 C30 -179.6(4)
C28 C29 C30 C25 1.2(7)
C26 C25 C30 C29 -1.0(7)
S2 C25 C30 C29 177.3(4)
