#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/99/2209980.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_2209980
loop_
_publ_author_name
'Silva, Luiz Everson da'
'Joussef, Antonio Carlos'
'Foro, Sabine'
'Schmidt, Boris'
_publ_section_title
Bis[N-(5,7-dibromoquinolin-8-yl)-3,5-bis(trifluoromethyl)benzenesulfonamidato-κ²N,N']zinc(II)
_journal_coeditor_code           RZ2053
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1901
_journal_page_last               m1903
_journal_paper_doi               10.1107/S1600536806027358
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C17 H7 Br2 F6 N2 O2 S1)2]'
_chemical_formula_moiety         'C34 H14 Br4 F12 N4 O4 S2 Zn'
_chemical_formula_sum            'C34 H14 Br4 F12 N4 O4 S2 Zn'
_chemical_formula_weight         1219.62
_chemical_name_systematic
;Bis[N-(5,7-dibromoquinolin-8-yl)-3,5-bis(trifluoromethyl)benzenesulfonamidato-
κ²N,N']zinc(II)
;
_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                90.091(4)
_cell_angle_beta                 100.293(4)
_cell_angle_gamma                100.519(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7057(6)
_cell_length_b                   12.4768(6)
_cell_length_c                   14.0759(7)
_cell_measurement_reflns_used    7161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.92
_cell_volume                     1987.46(18)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method       '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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13514
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  0.3772
_exptl_absorpt_correction_T_min  0.1758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0420
_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)+(0.0338P)²+9.6563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6792
_reflns_number_total             7836
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1987.46(17)
_cod_database_code               2209980
_cod_database_fobs_code          2209980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br Br1 0.63256(4) 0.65420(4) 0.30364(3) 0.02872(12) Uani d . 1
Br Br2 0.69503(4) 0.52909(4) -0.05887(5) 0.04139(15) Uani d . 1
Br Br3 -0.03453(4) 0.80449(4) 0.29892(3) 0.02587(11) Uani d . 1
Br Br4 -0.05249(4) 1.21431(4) 0.14122(4) 0.02835(12) Uani d . 1
Zn Zn1 0.31545(4) 0.83653(4) 0.09990(3) 0.01546(11) Uani d . 1
S S1 0.53538(9) 0.90952(8) 0.24087(7) 0.0166(2) Uani d . 1
S S2 0.11487(9) 0.69101(8) 0.13424(7) 0.0161(2) Uani d . 1
F F1 0.2315(3) 0.7669(4) 0.4620(2) 0.0661(13) Uani d . 1
F F2 0.3317(3) 0.6936(3) 0.5761(3) 0.0469(8) Uani d . 1
F F3 0.3058(3) 0.8544(3) 0.5965(3) 0.0519(9) Uani d . 1
F F4 0.7548(4) 0.8656(6) 0.6813(3) 0.107(2) Uani d . 1
F F5 0.8342(4) 0.8286(5) 0.5666(4) 0.1011(19) Uani d . 1
F F6 0.8256(4) 0.9861(4) 0.5933(4) 0.108(2) Uani d . 1
F F7 -0.1822(3) 0.3905(3) 0.2762(3) 0.0556(10) Uani d . 1
F F8 -0.0874(3) 0.3218(3) 0.3942(4) 0.0769(15) Uani d . 1
F F9 -0.1321(3) 0.4783(3) 0.4100(3) 0.0597(11) Uani d . 1
F F10 0.3983(3) 0.4256(3) 0.3396(2) 0.0490(9) Uani d . 1
F F11 0.3329(3) 0.4090(3) 0.4716(3) 0.0562(11) Uani d . 1
F F12 0.4210(2) 0.5648(2) 0.4332(2) 0.0388(7) Uani d . 1
O O1 0.4619(3) 0.9914(2) 0.2214(2) 0.0234(6) Uani d . 1
O O2 0.6552(3) 0.9355(3) 0.2243(2) 0.0230(6) Uani d . 1
O O3 0.1978(3) 0.6626(2) 0.0763(2) 0.0223(6) Uani d . 1
O O4 -0.0071(3) 0.6806(2) 0.0898(2) 0.0204(6) Uani d . 1
N N1 0.4619(3) 0.8010(3) 0.1827(2) 0.0155(7) Uani d . 1
N N2 0.4021(3) 0.7950(3) -0.0101(2) 0.0187(7) Uani d . 1
N N3 0.1763(3) 0.8095(3) 0.1775(3) 0.0162(7) Uani d . 1
N N4 0.2397(3) 0.9669(3) 0.0579(2) 0.0145(7) Uani d . 1
C C1 0.5175(3) 0.7360(3) 0.1311(3) 0.0164(8) Uani d . 1
C C2 0.5943(4) 0.6697(3) 0.1691(3) 0.0194(8) Uani d . 1
C C3 0.6457(4) 0.6078(4) 0.1112(4) 0.0268(10) Uani d . 1
H H3 0.6993 0.5634 0.1403 0.032 Uiso calc R 1
C C4 0.6187(4) 0.6115(3) 0.0138(4) 0.0242(10) Uani d . 1
C C5 0.5367(4) 0.6738(3) -0.0323(3) 0.0219(9) Uani d . 1
C C6 0.5036(4) 0.6814(4) -0.1328(4) 0.0301(11) Uani d . 1
H H6 0.5365 0.6422 -0.1757 0.036 Uiso calc R 1
C C7 0.4242(4) 0.7451(5) -0.1685(3) 0.0328(11) Uani d . 1
H H7 0.4034 0.7524 -0.2362 0.039 Uiso calc R 1
C C8 0.3735(4) 0.7998(4) -0.1051(3) 0.0258(10) Uani d . 1
H H8 0.3163 0.8420 -0.1311 0.031 Uiso calc R 1
C C9 0.4856(3) 0.7355(3) 0.0281(3) 0.0171(8) Uani d . 1
C C10 0.5402(4) 0.8830(3) 0.3654(3) 0.0180(8) Uani d . 1
C C11 0.4345(4) 0.8505(3) 0.3974(3) 0.0206(9) Uani d . 1
H H11 0.3613 0.8432 0.3538 0.025 Uiso calc R 1
C C12 0.4371(4) 0.8289(4) 0.4939(3) 0.0255(10) Uani d . 1
C C13 0.5432(4) 0.8425(4) 0.5584(3) 0.0283(10) Uani d . 1
H H13 0.5443 0.8295 0.6250 0.034 Uiso calc R 1
C C14 0.6476(4) 0.8754(4) 0.5247(3) 0.0292(10) Uani d . 1
C C15 0.6474(4) 0.8959(4) 0.4277(3) 0.0247(9) Uani d . 1
H H15 0.7194 0.9183 0.4049 0.030 Uiso calc R 1
C C16 0.3265(5) 0.7875(4) 0.5309(3) 0.0329(11) Uani d . 1
C C17 0.7639(5) 0.8890(5) 0.5928(4) 0.0421(14) Uani d . 1
C C18 0.1138(3) 0.8959(3) 0.1684(3) 0.0155(8) Uani d . 1
C C19 0.0236(4) 0.9108(3) 0.2160(3) 0.0180(8) Uani d . 1
C C20 -0.0273(4) 1.0050(3) 0.2066(3) 0.0204(9) Uani d . 1
H H20 -0.0891 1.0123 0.2402 0.024 Uiso calc R 1
C C21 0.0125(4) 1.0853(3) 0.1492(3) 0.0197(8) Uani d . 1
C C22 0.1023(3) 1.0766(3) 0.0954(3) 0.0151(8) Uani d . 1
C C23 0.1406(4) 1.1531(3) 0.0283(3) 0.0184(8) Uani d . 1
H H23 0.1094 1.2183 0.0194 0.022 Uiso calc R 1
C C24 0.2232(4) 1.1324(3) -0.0235(3) 0.0208(9) Uani d . 1
H H24 0.2464 1.1807 -0.0716 0.025 Uiso calc R 1
C C25 0.2726(4) 1.0400(3) -0.0047(3) 0.0187(8) Uani d . 1
H H25 0.3329 1.0285 -0.0385 0.022 Uiso calc R 1
C C26 0.1526(3) 0.9813(3) 0.1073(3) 0.0142(8) Uani d . 1
C C27 0.1215(4) 0.5977(3) 0.2297(3) 0.0159(8) Uani d . 1
C C28 0.0152(4) 0.5440(3) 0.2521(3) 0.0207(9) Uani d . 1
H H28 -0.0580 0.5586 0.2186 0.025 Uiso calc R 1
C C29 0.0184(4) 0.4688(3) 0.3241(3) 0.0211(9) Uani d . 1
C C30 0.1252(4) 0.4457(3) 0.3717(3) 0.0219(9) Uani d . 1
H H30 0.1264 0.3931 0.4205 0.026 Uiso calc R 1
C C31 0.2296(4) 0.4994(3) 0.3480(3) 0.0195(8) Uani d . 1
C C32 0.2287(4) 0.5767(3) 0.2774(3) 0.0191(8) Uani d . 1
H H32 0.3007 0.6148 0.2620 0.023 Uiso calc R 1
C C33 -0.0950(4) 0.4142(4) 0.3525(4) 0.0277(10) Uani d . 1
C C34 0.3451(4) 0.4749(4) 0.3982(3) 0.0266(10) Uani d . 1
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'
Br Br -0.2901 2.4595 '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_publ_flag
N1 Zn1 N4 140.30(13) y
N1 Zn1 N3 109.20(13) y
N4 Zn1 N3 80.85(13) y
N1 Zn1 N2 80.92(14) y
N4 Zn1 N2 108.37(14) y
N3 Zn1 N2 152.12(14) y
O2 S1 O1 118.30(19) ?
O2 S1 N1 112.64(18) ?
O1 S1 N1 105.98(18) ?
O2 S1 C10 108.03(19) ?
O1 S1 C10 104.86(19) ?
N1 S1 C10 106.16(19) ?
O4 S2 O3 118.42(19) ?
O4 S2 N3 114.91(18) ?
O3 S2 N3 103.33(18) ?
O4 S2 C27 107.10(18) ?
O3 S2 C27 103.74(18) ?
N3 S2 C27 108.53(19) ?
O4 S2 Zn1 130.46(13) ?
O3 S2 Zn1 56.18(12) ?
N3 S2 Zn1 47.57(12) ?
C27 S2 Zn1 122.26(14) ?
S2 O3 Zn1 92.49(15) ?
C1 N1 S1 120.7(3) ?
C1 N1 Zn1 111.2(3) ?
S1 N1 Zn1 108.90(18) ?
C8 N2 C9 119.1(4) ?
C8 N2 Zn1 130.3(3) ?
C9 N2 Zn1 109.2(3) ?
C18 N3 S2 120.8(3) ?
C18 N3 Zn1 111.3(2) ?
S2 N3 Zn1 98.42(17) ?
C25 N4 C26 119.5(3) ?
C25 N4 Zn1 126.5(3) ?
C26 N4 Zn1 113.7(3) ?
C2 C1 N1 126.8(4) ?
C2 C1 C9 117.2(4) ?
N1 C1 C9 115.9(3) ?
C1 C2 C3 122.6(4) ?
C1 C2 Br1 121.0(3) ?
C3 C2 Br1 116.4(3) ?
C4 C3 C2 119.7(4) ?
C4 C3 H3 120.1 ?
C2 C3 H3 120.1 ?
C3 C4 C5 121.9(4) ?
C3 C4 Br2 117.1(3) ?
C5 C4 Br2 120.9(4) ?
C6 C5 C4 125.3(4) ?
C6 C5 C9 117.5(4) ?
C4 C5 C9 117.2(4) ?
C7 C6 C5 119.8(4) ?
C7 C6 H6 120.1 ?
C5 C6 H6 120.1 ?
C6 C7 C8 119.7(5) ?
C6 C7 H7 120.1 ?
C8 C7 H7 120.1 ?
N2 C8 C7 122.5(5) ?
N2 C8 H8 118.7 ?
C7 C8 H8 118.7 ?
N2 C9 C5 121.2(4) ?
N2 C9 C1 117.4(4) ?
C5 C9 C1 121.3(4) ?
C15 C10 C11 121.6(4) ?
C15 C10 S1 120.0(3) ?
C11 C10 S1 118.4(3) ?
C12 C11 C10 118.9(4) ?
C12 C11 H11 120.6 ?
C10 C11 H11 120.6 ?
C11 C12 C13 120.9(4) ?
C11 C12 C16 121.0(4) ?
C13 C12 C16 118.2(4) ?
C14 C13 C12 119.1(4) ?
C14 C13 H13 120.4 ?
C12 C13 H13 120.4 ?
C13 C14 C15 121.1(4) ?
C13 C14 C17 120.2(4) ?
C15 C14 C17 118.7(4) ?
C10 C15 C14 118.4(4) ?
C10 C15 H15 120.8 ?
C14 C15 H15 120.8 ?
F1 C16 F3 107.9(5) ?
F1 C16 F2 105.8(4) ?
F3 C16 F2 104.5(4) ?
F1 C16 C12 113.4(4) ?
F3 C16 C12 113.1(4) ?
F2 C16 C12 111.5(4) ?
F6 C17 F4 108.2(6) ?
F6 C17 F5 102.3(6) ?
F4 C17 F5 106.6(6) ?
F6 C17 C14 112.6(5) ?
F4 C17 C14 113.9(5) ?
F5 C17 C14 112.4(5) ?
C19 C18 N3 127.4(4) ?
C19 C18 C26 116.5(4) ?
N3 C18 C26 115.9(3) ?
C18 C19 C20 122.5(4) ?
C18 C19 Br3 120.5(3) ?
C20 C19 Br3 117.0(3) ?
C21 C20 C19 119.6(4) ?
C21 C20 H20 120.2 ?
C19 C20 H20 120.2 ?
C20 C21 C22 122.1(4) ?
C20 C21 Br4 119.1(3) ?
C22 C21 Br4 118.7(3) ?
C23 C22 C26 118.3(4) ?
C23 C22 C21 124.8(4) ?
C26 C22 C21 116.8(4) ?
C24 C23 C22 119.3(4) ?
C24 C23 H23 120.3 ?
C22 C23 H23 120.3 ?
C23 C24 C25 119.1(4) ?
C23 C24 H24 120.5 ?
C25 C24 H24 120.5 ?
N4 C25 C24 123.2(4) ?
N4 C25 H25 118.4 ?
C24 C25 H25 118.4 ?
N4 C26 C22 120.3(4) ?
N4 C26 C18 117.4(3) ?
C22 C26 C18 122.3(4) ?
C32 C27 C28 121.4(4) ?
C32 C27 S2 120.9(3) ?
C28 C27 S2 117.6(3) ?
C29 C28 C27 118.5(4) ?
C29 C28 H28 120.8 ?
C27 C28 H28 120.8 ?
C28 C29 C30 120.8(4) ?
C28 C29 C33 119.2(4) ?
C30 C29 C33 119.9(4) ?
C31 C30 C29 119.7(4) ?
C31 C30 H30 120.2 ?
C29 C30 H30 120.2 ?
C30 C31 C32 120.5(4) ?
C30 C31 C34 120.3(4) ?
C32 C31 C34 119.3(4) ?
C27 C32 C31 119.1(4) ?
C27 C32 H32 120.4 ?
C31 C32 H32 120.4 ?
F8 C33 F9 108.9(5) ?
F8 C33 F7 105.6(4) ?
F9 C33 F7 105.5(4) ?
F8 C33 C29 113.2(4) ?
F9 C33 C29 111.3(4) ?
F7 C33 C29 111.9(4) ?
F10 C34 F12 106.1(4) ?
F10 C34 F11 106.2(4) ?
F12 C34 F11 107.4(4) ?
F10 C34 C31 112.3(4) ?
F12 C34 C31 112.1(4) ?
F11 C34 C31 112.3(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C2 1.885(4) ?
Br2 C4 1.887(4) ?
Br3 C19 1.882(4) ?
Br4 C21 1.897(4) ?
Zn1 N1 2.014(3) y
Zn1 N4 2.031(3) y
Zn1 N3 2.096(3) y
Zn1 N2 2.108(3) y
S1 O2 1.442(3) ?
S1 O1 1.447(3) ?
S1 N1 1.600(3) ?
S1 C10 1.777(4) ?
S2 O4 1.435(3) ?
S2 O3 1.462(3) ?
S2 N3 1.589(3) ?
S2 C27 1.780(4) ?
F1 C16 1.323(6) ?
F2 C16 1.340(6) ?
F3 C16 1.327(6) ?
F4 C17 1.298(7) ?
F5 C17 1.310(8) ?
F6 C17 1.291(7) ?
F7 C33 1.333(6) ?
F8 C33 1.305(6) ?
F9 C33 1.317(6) ?
F10 C34 1.330(6) ?
F11 C34 1.333(5) ?
F12 C34 1.330(6) ?
N1 C1 1.404(5) ?
N2 C8 1.323(6) ?
N2 C9 1.368(5) ?
N3 C18 1.404(5) ?
N4 C25 1.324(5) ?
N4 C26 1.368(5) ?
C1 C2 1.370(6) ?
C1 C9 1.432(6) ?
C2 C3 1.402(6) ?
C3 C4 1.354(7) ?
C3 H3 0.9500 ?
C4 C5 1.414(7) ?
C5 C6 1.407(7) ?
C5 C9 1.422(6) ?
C6 C7 1.360(8) ?
C6 H6 0.9500 ?
C7 C8 1.396(7) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C10 C15 1.380(6) ?
C10 C11 1.384(6) ?
C11 C12 1.381(6) ?
C11 H11 0.9500 ?
C12 C13 1.383(7) ?
C12 C16 1.487(6) ?
C13 C14 1.383(7) ?
C13 H13 0.9500 ?
C14 C15 1.389(7) ?
C14 C17 1.501(7) ?
C15 H15 0.9500 ?
C18 C19 1.386(6) ?
C18 C26 1.431(5) ?
C19 C20 1.408(6) ?
C20 C21 1.357(6) ?
C20 H20 0.9500 ?
C21 C22 1.421(6) ?
C22 C23 1.414(6) ?
C22 C26 1.417(5) ?
C23 C24 1.370(6) ?
C23 H23 0.9500 ?
C24 C25 1.387(6) ?
C24 H24 0.9500 ?
C25 H25 0.9500 ?
C27 C32 1.382(6) ?
C27 C28 1.390(6) ?
C28 C29 1.382(6) ?
C28 H28 0.9500 ?
C29 C30 1.390(6) ?
C29 C33 1.499(6) ?
C30 C31 1.379(6) ?
C30 H30 0.9500 ?
C31 C32 1.386(6) ?
C31 C34 1.493(6) ?
C32 H32 0.9500 ?
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
C23 H23 O4 2_575 0.95 2.30 3.127(5) 145.2
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
N1 Zn1 S2 O4 -176.7(2)
N4 Zn1 S2 O4 30.5(2)
N3 Zn1 S2 O4 88.3(2)
N2 Zn1 S2 O4 -86.4(2)
O3 Zn1 S2 O4 -100.5(2)
N1 Zn1 S2 O3 -76.26(18)
N4 Zn1 S2 O3 130.92(18)
N3 Zn1 S2 O3 -171.2(2)
N2 Zn1 S2 O3 14.05(19)
N1 Zn1 S2 N3 94.98(19)
N4 Zn1 S2 N3 -57.84(19)
N2 Zn1 S2 N3 -174.7(2)
O3 Zn1 S2 N3 171.2(2)
N1 Zn1 S2 C27 8.87(19)
N4 Zn1 S2 C27 -143.95(19)
N3 Zn1 S2 C27 -86.1(2)
N2 Zn1 S2 C27 99.2(2)
O3 Zn1 S2 C27 85.1(2)
O4 S2 O3 Zn1 121.71(16)
N3 S2 O3 Zn1 -6.63(17)
C27 S2 O3 Zn1 -119.84(16)
N1 Zn1 O3 S2 111.97(16)
N4 Zn1 O3 S2 -57.91(19)
N3 Zn1 O3 S2 5.39(14)
N2 Zn1 O3 S2 -167.65(16)
O2 S1 N1 C1 6.4(4)
O1 S1 N1 C1 137.2(3)
C10 S1 N1 C1 -111.6(3)
O2 S1 N1 Zn1 -124.00(19)
O1 S1 N1 Zn1 6.8(2)
C10 S1 N1 Zn1 118.0(2)
N4 Zn1 N1 C1 -128.0(3)
N3 Zn1 N1 C1 133.0(3)
N2 Zn1 N1 C1 -20.1(3)
O3 Zn1 N1 C1 66.0(3)
S2 Zn1 N1 C1 96.9(2)
N4 Zn1 N1 S1 7.3(3)
N3 Zn1 N1 S1 -91.60(19)
N2 Zn1 N1 S1 115.24(19)
O3 Zn1 N1 S1 -158.64(16)
S2 Zn1 N1 S1 -127.77(15)
N1 Zn1 N2 C8 -174.9(4)
N4 Zn1 N2 C8 -34.8(4)
N3 Zn1 N2 C8 70.9(5)
O3 Zn1 N2 C8 84.5(4)
S2 Zn1 N2 C8 77.2(4)
N1 Zn1 N2 C9 18.9(3)
N4 Zn1 N2 C9 159.1(3)
N3 Zn1 N2 C9 -95.3(4)
O3 Zn1 N2 C9 -81.7(3)
S2 Zn1 N2 C9 -89.0(3)
O4 S2 N3 C18 -2.0(4)
O3 S2 N3 C18 128.5(3)
C27 S2 N3 C18 -121.9(3)
Zn1 S2 N3 C18 121.0(4)
O4 S2 N3 Zn1 -123.02(17)
O3 S2 N3 Zn1 7.47(19)
C27 S2 N3 Zn1 117.15(17)
N1 Zn1 N3 C18 134.7(3)
N4 Zn1 N3 C18 -5.6(3)
N2 Zn1 N3 C18 -117.8(3)
O3 Zn1 N3 C18 -132.8(3)
S2 Zn1 N3 C18 -127.8(3)
N1 Zn1 N3 S2 -97.51(17)
N4 Zn1 N3 S2 122.21(18)
N2 Zn1 N3 S2 10.0(4)
O3 Zn1 N3 S2 -5.01(13)
N1 Zn1 N4 C25 73.8(4)
N3 Zn1 N4 C25 -177.1(4)
N2 Zn1 N4 C25 -24.2(4)
O3 Zn1 N4 C25 -121.9(3)
S2 Zn1 N4 C25 -148.4(3)
N1 Zn1 N4 C26 -100.8(3)
N3 Zn1 N4 C26 8.3(3)
N2 Zn1 N4 C26 161.2(3)
O3 Zn1 N4 C26 63.5(3)
S2 Zn1 N4 C26 37.0(3)
S1 N1 C1 C2 72.4(5)
Zn1 N1 C1 C2 -158.3(3)
S1 N1 C1 C9 -110.9(4)
Zn1 N1 C1 C9 18.5(4)
N1 C1 C2 C3 -179.9(4)
C9 C1 C2 C3 3.4(6)
N1 C1 C2 Br1 2.0(6)
C9 C1 C2 Br1 -174.7(3)
C1 C2 C3 C4 -0.7(6)
Br1 C2 C3 C4 177.5(3)
C2 C3 C4 C5 -2.0(6)
C2 C3 C4 Br2 178.3(3)
C3 C4 C5 C6 -179.7(4)
Br2 C4 C5 C6 0.1(6)
C3 C4 C5 C9 1.8(6)
Br2 C4 C5 C9 -178.5(3)
C4 C5 C6 C7 -179.4(4)
C9 C5 C6 C7 -0.8(6)
C5 C6 C7 C8 -2.0(7)
C9 N2 C8 C7 0.9(6)
Zn1 N2 C8 C7 -164.1(3)
C6 C7 C8 N2 2.0(7)
C8 N2 C9 C5 -3.9(6)
Zn1 N2 C9 C5 164.1(3)
C8 N2 C9 C1 177.5(4)
Zn1 N2 C9 C1 -14.5(4)
C6 C5 C9 N2 3.8(6)
C4 C5 C9 N2 -177.5(4)
C6 C5 C9 C1 -177.6(4)
C4 C5 C9 C1 1.0(6)
C2 C1 C9 N2 175.1(4)
N1 C1 C9 N2 -2.0(5)
C2 C1 C9 C5 -3.5(6)
N1 C1 C9 C5 179.4(3)
O2 S1 C10 C15 4.0(4)
O1 S1 C10 C15 -123.1(4)
N1 S1 C10 C15 125.0(4)
O2 S1 C10 C11 -176.7(3)
O1 S1 C10 C11 56.3(4)
N1 S1 C10 C11 -55.7(4)
C15 C10 C11 C12 -1.1(7)
S1 C10 C11 C12 179.5(3)
C10 C11 C12 C13 2.0(7)
C10 C11 C12 C16 -176.4(4)
C11 C12 C13 C14 -1.8(7)
C16 C12 C13 C14 176.6(5)
C12 C13 C14 C15 0.7(8)
C12 C13 C14 C17 -179.0(5)
C11 C10 C15 C14 0.1(7)
S1 C10 C15 C14 179.4(4)
C13 C14 C15 C10 0.1(7)
C17 C14 C15 C10 179.9(5)
C11 C12 C16 F1 4.9(7)
C13 C12 C16 F1 -173.5(5)
C11 C12 C16 F3 -118.4(5)
C13 C12 C16 F3 63.2(6)
C11 C12 C16 F2 124.1(5)
C13 C12 C16 F2 -54.3(6)
C13 C14 C17 F6 -122.5(6)
C15 C14 C17 F6 57.7(8)
C13 C14 C17 F4 1.2(9)
C15 C14 C17 F4 -178.5(6)
C13 C14 C17 F5 122.7(6)
C15 C14 C17 F5 -57.1(7)
S2 N3 C18 C19 71.6(5)
Zn1 N3 C18 C19 -173.9(3)
S2 N3 C18 C26 -112.4(4)
Zn1 N3 C18 C26 2.1(4)
N3 C18 C19 C20 175.2(4)
C26 C18 C19 C20 -0.7(6)
N3 C18 C19 Br3 -3.7(6)
C26 C18 C19 Br3 -179.7(3)
C18 C19 C20 C21 -0.2(6)
Br3 C19 C20 C21 178.8(3)
C19 C20 C21 C22 1.9(6)
C19 C20 C21 Br4 -177.5(3)
C20 C21 C22 C23 174.5(4)
Br4 C21 C22 C23 -6.1(6)
C20 C21 C22 C26 -2.6(6)
Br4 C21 C22 C26 176.8(3)
C26 C22 C23 C24 0.9(6)
C21 C22 C23 C24 -176.2(4)
C22 C23 C24 C25 -3.9(6)
C26 N4 C25 C24 0.2(6)
Zn1 N4 C25 C24 -174.1(3)
C23 C24 C25 N4 3.5(7)
C25 N4 C26 C22 -3.3(6)
Zn1 N4 C26 C22 171.7(3)
C25 N4 C26 C18 175.2(4)
Zn1 N4 C26 C18 -9.8(4)
C23 C22 C26 N4 2.8(6)
C21 C22 C26 N4 -180.0(4)
C23 C22 C26 C18 -175.7(4)
C21 C22 C26 C18 1.6(6)
C19 C18 C26 N4 -178.5(4)
N3 C18 C26 N4 5.0(5)
C19 C18 C26 C22 0.0(6)
N3 C18 C26 C22 -176.5(4)
O4 S2 C27 C32 170.4(3)
O3 S2 C27 C32 44.4(4)
N3 S2 C27 C32 -65.0(4)
Zn1 S2 C27 C32 -14.0(4)
O4 S2 C27 C28 -7.4(4)
O3 S2 C27 C28 -133.4(3)
N3 S2 C27 C28 117.2(3)
Zn1 S2 C27 C28 168.2(3)
C32 C27 C28 C29 0.4(6)
S2 C27 C28 C29 178.2(3)
C27 C28 C29 C30 -1.3(7)
C27 C28 C29 C33 177.1(4)
C28 C29 C30 C31 0.9(7)
C33 C29 C30 C31 -177.4(4)
C29 C30 C31 C32 0.4(7)
C29 C30 C31 C34 -179.6(4)
C28 C27 C32 C31 0.9(6)
S2 C27 C32 C31 -176.8(3)
C30 C31 C32 C27 -1.3(6)
C34 C31 C32 C27 178.7(4)
C28 C29 C33 F8 157.7(5)
C30 C29 C33 F8 -23.9(7)
C28 C29 C33 F9 -79.3(6)
C30 C29 C33 F9 99.1(5)
C28 C29 C33 F7 38.5(6)
C30 C29 C33 F7 -143.1(4)
C30 C31 C34 F10 112.2(5)
C32 C31 C34 F10 -67.9(6)
C30 C31 C34 F12 -128.4(4)
C32 C31 C34 F12 51.6(6)
C30 C31 C34 F11 -7.5(7)
C32 C31 C34 F11 172.5(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139070068
