#------------------------------------------------------------------------------
#$Date: 2025-08-19 14:52:15 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/68/2216866.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_2216866
loop_
_publ_author_name
'da Silva, Luiz Everson'
'de Sousa Jr., Paulo Teixeira'
'Dall'Oglio, Evandro Luiz'
'Foro, Sabine'
_publ_section_title
Diaquabis[2,5-dichloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzenesulfonamidato-κN]zinc(II)
_journal_coeditor_code           AT2502
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m22
_journal_page_last               m23
_journal_paper_doi               10.1107/S1600536807061533
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C17 H14 Cl2 N3 O3 S)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H32 Cl4 N6 O8 S2 Zn'
_chemical_formula_sum            'C34 H32 Cl4 N6 O8 S2 Zn'
_chemical_formula_weight         923.95
_chemical_name_systematic
;
Diaquabis[2,5-dichloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-
1H-pyrazol-4-yl)benzenesulfonamidato-\kN]zinc(II)
;
_space_group_IT_number           14
_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                 104.681(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0683(7)
_cell_length_b                   12.3009(5)
_cell_length_c                   21.8256(9)
_cell_measurement_reflns_used    8931
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      1.91
_cell_volume                     3913.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29052
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.6983
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0377
_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)+(0.0463P)²+4.1837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                5392
_reflns_number_total             7987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2502.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216866
_cod_database_fobs_code          2216866
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_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
C C1 0.5603(2) 0.6796(3) 0.28912(16) 0.0409(7) Uani d . 1
C C2 0.5768(2) 0.6727(3) 0.35422(16) 0.0440(8) Uani d . 1
H H2 0.5301 0.6517 0.3725 0.053 Uiso calc R 1
C C3 0.6630(2) 0.6972(3) 0.39213(17) 0.0494(9) Uani d . 1
C C4 0.7332(2) 0.7298(3) 0.36661(19) 0.0527(9) Uani d . 1
H H4 0.7902 0.7481 0.3927 0.063 Uiso calc R 1
C C5 0.7176(2) 0.7347(3) 0.3020(2) 0.0530(9) Uani d . 1
H H5 0.7647 0.7554 0.2841 0.064 Uiso calc R 1
C C6 0.6323(2) 0.7093(3) 0.26338(17) 0.0469(8) Uani d . 1
C C7 0.4364(2) 0.4486(2) 0.24139(14) 0.0333(7) Uani d . 1
C C8 0.5111(2) 0.3709(3) 0.25951(14) 0.0346(7) Uani d . 1
C C9 0.3639(2) 0.4081(3) 0.25942(15) 0.0383(7) Uani d . 1
C C10 0.5135(2) 0.1837(3) 0.30486(14) 0.0389(7) Uani d . 1
C C11 0.6071(2) 0.1694(3) 0.32822(15) 0.0439(8) Uani d . 1
H H11 0.6464 0.2290 0.3344 0.053 Uiso calc R 1
C C12 0.6417(3) 0.0660(3) 0.34219(17) 0.0528(9) Uani d . 1
H H12 0.7046 0.0560 0.3576 0.063 Uiso calc R 1
C C13 0.5844(3) -0.0222(3) 0.33367(18) 0.0583(10) Uani d . 1
H H13 0.6083 -0.0913 0.3442 0.070 Uiso calc R 1
C C14 0.4915(3) -0.0087(3) 0.3095(2) 0.0577(10) Uani d . 1
H H14 0.4527 -0.0687 0.3029 0.069 Uiso calc R 1
C C15 0.4561(2) 0.0943(3) 0.29522(17) 0.0477(8) Uani d . 1
H H15 0.3932 0.1036 0.2790 0.057 Uiso calc R 1
C C16 0.2069(2) 0.3622(3) 0.00350(14) 0.0396(7) Uani d . 1
C C17 0.1821(2) 0.2601(3) -0.02154(16) 0.0466(8) Uani d . 1
H H17 0.2209 0.2220 -0.0408 0.056 Uiso calc R 1
C C18 0.1005(3) 0.2152(4) -0.0180(2) 0.0654(11) Uani d . 1
C C19 0.0418(3) 0.2701(5) 0.0092(2) 0.0807(15) Uani d . 1
H H19 -0.0139 0.2390 0.0106 0.097 Uiso calc R 1
C C20 0.0652(3) 0.3710(5) 0.0345(2) 0.0777(15) Uani d . 1
H H20 0.0253 0.4087 0.0531 0.093 Uiso calc R 1
C C21 0.1481(2) 0.4170(3) 0.03238(17) 0.0557(10) Uani d . 1
C C22 0.4052(2) 0.2880(2) 0.08708(13) 0.0334(7) Uani d . 1
C C23 0.4841(2) 0.2373(3) 0.07336(14) 0.0350(7) Uani d . 1
C C24 0.3656(2) 0.2139(3) 0.11794(14) 0.0360(7) Uani d . 1
C C25 0.5654(2) 0.0663(3) 0.11081(16) 0.0399(7) Uani d . 1
C C26 0.6037(2) 0.0348(3) 0.06249(17) 0.0479(8) Uani d . 1
H H26 0.5750 0.0518 0.0206 0.057 Uiso calc R 1
C C27 0.6851(3) -0.0223(3) 0.0771(2) 0.0608(10) Uani d . 1
H H27 0.7117 -0.0434 0.0449 0.073 Uiso calc R 1
C C28 0.7271(3) -0.0482(3) 0.1386(2) 0.0641(11) Uani d . 1
H H28 0.7824 -0.0860 0.1481 0.077 Uiso calc R 1
C C29 0.6876(3) -0.0182(3) 0.1860(2) 0.0616(10) Uani d . 1
H H29 0.7156 -0.0371 0.2277 0.074 Uiso calc R 1
C C30 0.6065(2) 0.0399(3) 0.17273(17) 0.0492(8) Uani d . 1
H H30 0.5802 0.0609 0.2051 0.059 Uiso calc R 1
C C31 0.2695(2) 0.4531(3) 0.25029(19) 0.0547(9) Uani d . 1
H H31A 0.2563 0.5015 0.2146 0.066 Uiso calc R 1
H H31B 0.2656 0.4920 0.2876 0.066 Uiso calc R 1
H H31C 0.2258 0.3946 0.2427 0.066 Uiso calc R 1
C C32 0.3580(3) 0.2902(4) 0.34843(19) 0.0653(11) Uani d . 1
H H32A 0.3842 0.2232 0.3673 0.078 Uiso calc R 1
H H32B 0.2924 0.2865 0.3401 0.078 Uiso calc R 1
H H32C 0.3803 0.3492 0.3769 0.078 Uiso calc R 1
C C33 0.2803(2) 0.2221(3) 0.14020(16) 0.0452(8) Uani d . 1
H H33A 0.2929 0.1995 0.1837 0.054 Uiso calc R 1
H H33B 0.2340 0.1760 0.1147 0.054 Uiso calc R 1
H H33C 0.2592 0.2960 0.1366 0.054 Uiso calc R 1
C C34 0.3762(3) 0.0120(3) 0.1241(2) 0.0578(10) Uani d . 1
H H34A 0.4233 -0.0411 0.1395 0.069 Uiso calc R 1
H H34B 0.3460 -0.0036 0.0808 0.069 Uiso calc R 1
H H34C 0.3324 0.0096 0.1493 0.069 Uiso calc R 1
N N1 0.44014(18) 0.5439(2) 0.20587(12) 0.0362(6) Uani d . 1
N N2 0.47815(17) 0.2898(2) 0.29227(12) 0.0380(6) Uani d . 1
N N3 0.38412(17) 0.3080(2) 0.28874(13) 0.0418(6) Uani d . 1
N N4 0.37893(17) 0.3976(2) 0.07149(11) 0.0359(6) Uani d . 1
N N5 0.48516(17) 0.1322(2) 0.09505(12) 0.0382(6) Uani d . 1
N N6 0.41734(17) 0.1203(2) 0.12843(12) 0.0391(6) Uani d . 1
O O1 0.5833(2) 0.4718(3) 0.12585(15) 0.0683(8) Uani d D 1
H H11O 0.625(2) 0.516(3) 0.118(2) 0.082 Uiso d D 1
H H12O 0.582(3) 0.418(2) 0.0979(17) 0.082 Uiso d D 1
O O2 0.4242(3) 0.6670(3) 0.07039(15) 0.0901(11) Uani d D 1
H H21O 0.431(4) 0.721(3) 0.0980(18) 0.108 Uiso d D 1
H H22O 0.451(3) 0.692(4) 0.0415(17) 0.108 Uiso d D 1
O O3 0.39205(16) 0.6519(2) 0.28993(11) 0.0501(6) Uani d . 1
O O4 0.42301(18) 0.74189(19) 0.19750(12) 0.0553(6) Uani d . 1
O O5 0.34501(15) 0.3405(2) -0.04321(10) 0.0480(6) Uani d . 1
O O6 0.30904(17) 0.5236(2) -0.01506(11) 0.0535(6) Uani d . 1
O O7 0.58658(14) 0.3693(2) 0.24759(11) 0.0461(6) Uani d . 1
O O8 0.54446(15) 0.27471(18) 0.04963(11) 0.0441(5) Uani d . 1
Cl Cl1 0.68388(7) 0.68768(11) 0.47414(5) 0.0732(3) Uani d . 1
Cl Cl2 0.62100(8) 0.71621(9) 0.18265(5) 0.0690(3) Uani d . 1
Cl Cl3 0.07311(10) 0.08467(13) -0.04885(9) 0.1168(6) Uani d . 1
Cl Cl4 0.17694(9) 0.54153(11) 0.06876(6) 0.0899(4) Uani d . 1
S S1 0.44404(6) 0.65578(7) 0.24313(4) 0.03951(19) Uani d . 1
S S2 0.31731(5) 0.41072(7) 0.00093(4) 0.03802(19) Uani d . 1
Zn Zn1 0.45325(3) 0.52527(3) 0.116433(17) 0.03809(11) 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'
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 118.5(3) ?
C2 C1 S1 117.2(2) ?
C6 C1 S1 124.3(3) ?
C1 C2 C3 119.8(3) ?
C1 C2 H2 120.1 ?
C3 C2 H2 120.1 ?
C4 C3 C2 121.6(3) ?
C4 C3 Cl1 118.6(3) ?
C2 C3 Cl1 119.8(3) ?
C5 C4 C3 118.7(3) ?
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
C4 C5 C6 120.6(3) ?
C4 C5 H5 119.7 ?
C6 C5 H5 119.7 ?
C5 C6 C1 120.8(3) ?
C5 C6 Cl2 116.6(3) ?
C1 C6 Cl2 122.6(3) ?
C9 C7 N1 127.9(3) ?
C9 C7 C8 107.8(3) ?
N1 C7 C8 124.0(3) ?
O7 C8 N2 124.6(3) ?
O7 C8 C7 130.3(3) ?
N2 C8 C7 105.0(2) ?
C7 C9 N3 111.3(3) ?
C7 C9 C31 129.8(3) ?
N3 C9 C31 118.8(3) ?
C15 C10 C11 119.7(3) ?
C15 C10 N2 121.0(3) ?
C11 C10 N2 119.3(3) ?
C12 C11 C10 119.5(3) ?
C12 C11 H11 120.3 ?
C10 C11 H11 120.3 ?
C13 C12 C11 120.7(3) ?
C13 C12 H12 119.7 ?
C11 C12 H12 119.7 ?
C12 C13 C14 120.2(4) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C13 C14 C15 119.7(4) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C14 C15 C10 120.3(3) ?
C14 C15 H15 119.8 ?
C10 C15 H15 119.8 ?
C17 C16 C21 118.8(3) ?
C17 C16 S2 117.0(2) ?
C21 C16 S2 124.1(3) ?
C18 C17 C16 120.1(4) ?
C18 C17 H17 120.0 ?
C16 C17 H17 120.0 ?
C19 C18 C17 121.1(4) ?
C19 C18 Cl3 120.5(4) ?
C17 C18 Cl3 118.4(4) ?
C18 C19 C20 119.7(4) ?
C18 C19 H19 120.1 ?
C20 C19 H19 120.1 ?
C19 C20 C21 120.0(4) ?
C19 C20 H20 120.0 ?
C21 C20 H20 120.0 ?
C20 C21 C16 120.2(4) ?
C20 C21 Cl4 118.1(3) ?
C16 C21 Cl4 121.6(3) ?
C24 C22 N4 128.6(3) ?
C24 C22 C23 107.6(3) ?
N4 C22 C23 123.8(3) ?
O8 C23 N5 123.1(3) ?
O8 C23 C22 131.0(3) ?
N5 C23 C22 105.9(2) ?
C22 C24 N6 110.0(3) ?
C22 C24 C33 129.9(3) ?
N6 C24 C33 120.1(3) ?
C30 C25 C26 120.9(3) ?
C30 C25 N5 121.0(3) ?
C26 C25 N5 118.0(3) ?
C27 C26 C25 119.1(4) ?
C27 C26 H26 120.4 ?
C25 C26 H26 120.4 ?
C28 C27 C26 120.6(4) ?
C28 C27 H27 119.7 ?
C26 C27 H27 119.7 ?
C27 C28 C29 119.8(4) ?
C27 C28 H28 120.1 ?
C29 C28 H28 120.1 ?
C28 C29 C30 120.8(4) ?
C28 C29 H29 119.6 ?
C30 C29 H29 119.6 ?
C25 C30 C29 118.9(3) ?
C25 C30 H30 120.6 ?
C29 C30 H30 120.6 ?
C9 C31 H31A 109.5 ?
C9 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C9 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
N3 C32 H32A 109.5 ?
N3 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
N3 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C24 C33 H33A 109.5 ?
C24 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C24 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
N6 C34 H34A 109.5 ?
N6 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
N6 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
C7 N1 S1 116.0(2) ?
C7 N1 Zn1 117.49(19) ?
S1 N1 Zn1 126.19(14) ?
C8 N2 C10 126.7(3) ?
C8 N2 N3 110.0(2) ?
C10 N2 N3 118.7(2) ?
C9 N3 N2 105.4(2) ?
C9 N3 C32 117.7(3) ?
N2 N3 C32 114.7(3) ?
C22 N4 S2 112.7(2) ?
C22 N4 Zn1 122.10(19) ?
S2 N4 Zn1 120.23(14) ?
C23 N5 N6 109.3(2) ?
C23 N5 C25 123.6(2) ?
N6 N5 C25 120.0(2) ?
C24 N6 N5 106.4(2) ?
C24 N6 C34 122.6(3) ?
N5 N6 C34 114.4(3) ?
Zn1 O1 H11O 120(3) ?
Zn1 O1 H12O 108(3) ?
H11O O1 H12O 102(2) ?
Zn1 O2 H21O 110(3) ?
Zn1 O2 H22O 126(4) ?
H21O O2 H22O 103(3) ?
O4 S1 O3 117.03(15) ?
O4 S1 N1 108.11(14) ?
O3 S1 N1 112.20(14) ?
O4 S1 C1 106.15(16) ?
O3 S1 C1 103.70(15) ?
N1 S1 C1 109.20(14) ?
O6 S2 O5 116.33(15) ?
O6 S2 N4 109.16(14) ?
O5 S2 N4 113.04(14) ?
O6 S2 C16 107.99(15) ?
O5 S2 C16 104.64(15) ?
N4 S2 C16 104.83(14) ?
O2 Zn1 N1 108.83(12) y
O2 Zn1 O1 114.56(15) y
N1 Zn1 O1 105.49(11) y
O2 Zn1 N4 114.00(13) y
N1 Zn1 N4 112.12(10) y
O1 Zn1 N4 101.44(11) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.382(5) ?
C1 C6 1.391(5) ?
C1 S1 1.809(3) ?
C2 C3 1.385(5) ?
C2 H2 0.9300 ?
C3 C4 1.374(5) ?
C3 Cl1 1.741(4) ?
C4 C5 1.370(5) ?
C4 H4 0.9300 ?
C5 C6 1.383(5) ?
C5 H5 0.9300 ?
C6 Cl2 1.729(4) ?
C7 C9 1.348(4) ?
C7 N1 1.414(4) ?
C7 C8 1.452(4) ?
C8 O7 1.230(3) ?
C8 N2 1.390(4) ?
C9 N3 1.386(4) ?
C9 C31 1.492(4) ?
C10 C15 1.383(5) ?
C10 C11 1.384(4) ?
C10 N2 1.410(4) ?
C11 C12 1.379(5) ?
C11 H11 0.9300 ?
C12 C13 1.370(5) ?
C12 H12 0.9300 ?
C13 C14 1.375(5) ?
C13 H13 0.9300 ?
C14 C15 1.380(5) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 C17 1.382(5) ?
C16 C21 1.386(5) ?
C16 S2 1.781(3) ?
C17 C18 1.369(5) ?
C17 H17 0.9300 ?
C18 C19 1.362(7) ?
C18 Cl3 1.750(5) ?
C19 C20 1.367(7) ?
C19 H19 0.9300 ?
C20 C21 1.384(6) ?
C20 H20 0.9300 ?
C21 Cl4 1.729(4) ?
C22 C24 1.358(4) ?
C22 N4 1.422(4) ?
C22 C23 1.440(4) ?
C23 O8 1.243(3) ?
C23 N5 1.375(4) ?
C24 N6 1.377(4) ?
C24 C33 1.487(4) ?
C25 C30 1.375(5) ?
C25 C26 1.380(5) ?
C25 N5 1.423(4) ?
C26 C27 1.379(5) ?
C26 H26 0.9300 ?
C27 C28 1.368(6) ?
C27 H27 0.9300 ?
C28 C29 1.370(6) ?
C28 H28 0.9300 ?
C29 C30 1.381(5) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 H31A 0.9600 ?
C31 H31B 0.9600 ?
C31 H31C 0.9600 ?
C32 N3 1.470(4) ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
C33 H33A 0.9600 ?
C33 H33B 0.9600 ?
C33 H33C 0.9600 ?
C34 N6 1.462(4) ?
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 0.9600 ?
N1 S1 1.592(3) ?
N1 Zn1 2.024(2) y
N2 N3 1.417(3) ?
N4 S2 1.592(3) ?
N4 Zn1 2.031(3) y
N5 N6 1.405(3) ?
O1 Zn1 2.028(3) y
O1 H11O 0.884(18) ?
O1 H12O 0.896(18) ?
O2 Zn1 2.004(3) y
O2 H21O 0.883(19) ?
O2 H22O 0.881(19) ?
O3 S1 1.437(2) ?
O4 S1 1.433(2) ?
O5 S2 1.433(2) ?
O6 S2 1.430(3) ?
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
O1 H11O O5 3_665 0.884(18) 2.52(3) 3.277(4) 145(4)
O1 H12O O8 . 0.896(18) 2.06(2) 2.914(4) 160(4)
O2 H21O O4 . 0.883(19) 2.22(3) 2.928(4) 137(4)
O2 H22O O8 3_665 0.881(19) 2.05(3) 2.868(4) 154(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
C6 C1 C2 C3 1.3(5)
S1 C1 C2 C3 -175.7(3)
C1 C2 C3 C4 0.8(5)
C1 C2 C3 Cl1 -179.6(3)
C2 C3 C4 C5 -2.0(5)
Cl1 C3 C4 C5 178.4(3)
C3 C4 C5 C6 1.2(5)
C4 C5 C6 C1 0.9(5)
C4 C5 C6 Cl2 -179.0(3)
C2 C1 C6 C5 -2.1(5)
S1 C1 C6 C5 174.7(3)
C2 C1 C6 Cl2 177.8(3)
S1 C1 C6 Cl2 -5.4(4)
C9 C7 C8 O7 172.7(3)
N1 C7 C8 O7 -2.0(5)
C9 C7 C8 N2 -4.2(3)
N1 C7 C8 N2 -178.8(3)
N1 C7 C9 N3 174.5(3)
C8 C7 C9 N3 0.1(4)
N1 C7 C9 C31 -3.2(6)
C8 C7 C9 C31 -177.7(3)
C15 C10 C11 C12 -0.7(5)
N2 C10 C11 C12 178.3(3)
C10 C11 C12 C13 -0.5(5)
C11 C12 C13 C14 1.6(6)
C12 C13 C14 C15 -1.4(6)
C13 C14 C15 C10 0.2(6)
C11 C10 C15 C14 0.9(5)
N2 C10 C15 C14 -178.1(3)
C21 C16 C17 C18 0.5(5)
S2 C16 C17 C18 176.4(3)
C16 C17 C18 C19 0.9(6)
C16 C17 C18 Cl3 -178.7(3)
C17 C18 C19 C20 -1.1(7)
Cl3 C18 C19 C20 178.4(4)
C18 C19 C20 C21 -0.1(7)
C19 C20 C21 C16 1.5(6)
C19 C20 C21 Cl4 -176.6(4)
C17 C16 C21 C20 -1.6(5)
S2 C16 C21 C20 -177.2(3)
C17 C16 C21 Cl4 176.3(3)
S2 C16 C21 Cl4 0.8(4)
C24 C22 C23 O8 -174.8(3)
N4 C22 C23 O8 3.5(5)
C24 C22 C23 N5 2.3(3)
N4 C22 C23 N5 -179.4(3)
N4 C22 C24 N6 -174.6(3)
C23 C22 C24 N6 3.6(3)
N4 C22 C24 C33 5.0(5)
C23 C22 C24 C33 -176.9(3)
C30 C25 C26 C27 -1.1(5)
N5 C25 C26 C27 175.3(3)
C25 C26 C27 C28 0.5(6)
C26 C27 C28 C29 0.7(6)
C27 C28 C29 C30 -1.3(6)
C26 C25 C30 C29 0.5(5)
N5 C25 C30 C29 -175.8(3)
C28 C29 C30 C25 0.7(6)
C9 C7 N1 S1 76.1(4)
C8 C7 N1 S1 -110.3(3)
C9 C7 N1 Zn1 -110.1(3)
C8 C7 N1 Zn1 63.5(3)
O7 C8 N2 C10 -15.3(5)
C7 C8 N2 C10 161.8(3)
O7 C8 N2 N3 -170.4(3)
C7 C8 N2 N3 6.6(3)
C15 C10 N2 C8 -133.8(3)
C11 C10 N2 C8 47.2(5)
C15 C10 N2 N3 19.4(4)
C11 C10 N2 N3 -159.5(3)
C7 C9 N3 N2 3.9(4)
C31 C9 N3 N2 -178.1(3)
C7 C9 N3 C32 133.2(3)
C31 C9 N3 C32 -48.8(5)
C8 N2 N3 C9 -6.6(3)
C10 N2 N3 C9 -164.0(3)
C8 N2 N3 C32 -137.7(3)
C10 N2 N3 C32 65.0(4)
C24 C22 N4 S2 -96.7(3)
C23 C22 N4 S2 85.3(3)
C24 C22 N4 Zn1 108.1(3)
C23 C22 N4 Zn1 -69.8(3)
O8 C23 N5 N6 170.1(3)
C22 C23 N5 N6 -7.3(3)
O8 C23 N5 C25 19.9(5)
C22 C23 N5 C25 -157.6(3)
C30 C25 N5 C23 109.5(4)
C26 C25 N5 C23 -67.0(4)
C30 C25 N5 N6 -37.8(4)
C26 C25 N5 N6 145.8(3)
C22 C24 N6 N5 -8.0(3)
C33 C24 N6 N5 172.4(3)
C22 C24 N6 C34 -142.5(3)
C33 C24 N6 C34 38.0(4)
C23 N5 N6 C24 9.5(3)
C25 N5 N6 C24 161.0(3)
C23 N5 N6 C34 148.1(3)
C25 N5 N6 C34 -60.4(4)
C7 N1 S1 O4 -164.9(2)
Zn1 N1 S1 O4 21.9(2)
C7 N1 S1 O3 -34.3(3)
Zn1 N1 S1 O3 152.46(17)
C7 N1 S1 C1 80.1(2)
Zn1 N1 S1 C1 -93.1(2)
C2 C1 S1 O4 133.1(3)
C6 C1 S1 O4 -43.7(3)
C2 C1 S1 O3 9.2(3)
C6 C1 S1 O3 -167.6(3)
C2 C1 S1 N1 -110.6(3)
C6 C1 S1 N1 72.6(3)
C22 N4 S2 O6 -168.7(2)
Zn1 N4 S2 O6 -13.0(2)
C22 N4 S2 O5 -37.5(2)
Zn1 N4 S2 O5 118.13(17)
C22 N4 S2 C16 75.8(2)
Zn1 N4 S2 C16 -128.50(17)
C17 C16 S2 O6 139.8(2)
C21 C16 S2 O6 -44.6(3)
C17 C16 S2 O5 15.3(3)
C21 C16 S2 O5 -169.1(3)
C17 C16 S2 N4 -103.9(3)
C21 C16 S2 N4 71.7(3)
C7 N1 Zn1 O2 165.5(2)
S1 N1 Zn1 O2 -21.4(2)
C7 N1 Zn1 O1 -71.1(2)
S1 N1 Zn1 O1 101.98(19)
C7 N1 Zn1 N4 38.4(2)
S1 N1 Zn1 N4 -148.45(17)
C22 N4 Zn1 O2 163.1(2)
S2 N4 Zn1 O2 9.8(2)
C22 N4 Zn1 N1 -72.6(2)
S2 N4 Zn1 N1 134.01(15)
C22 N4 Zn1 O1 39.5(2)
S2 N4 Zn1 O1 -113.89(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309391
