#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:25 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312661.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_2312661
loop_
_publ_author_name
'Anaya-Avila, Odalys'
'Muñoz-Granados, Oscar'
'Andrade-López, Noemí'
'Alvarado-Rodríguez, José G'
'Martínez-Otero, Diego'
_publ_section_title
;
 Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate
 Schiff bases: synthesis, structural study and Hirshfeld surface analysis.
;
_journal_coeditor_code           DG3062
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              698
_journal_page_last               706
_journal_paper_doi               10.1107/S205322962400946X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Zn2 (C18 H13 N2 S1)2 (C2 H3 O2)2], 0.5C12 H12 N2 S2'
_chemical_formula_moiety         'C40 H32 N4 O4 S2 Zn2, 0.5(C12 H12 N2 S2)'
_chemical_formula_sum            'C46 H38 N5 O4 S3 Zn2'
_chemical_formula_weight         951.73
_chemical_melting_point          492
_chemical_name_systematic
'μ-Acetato-1:2κ²O:O'-acatato-2κO-[μ-(2-{[phenyl(pyridin-2-yl)methylidene]amino}phenyl)sulfanido-1κS:2κ³N,N',S][μ-(2-{[phenyl(pyridin-2-yl)methylidene]amino}phenyl)sulfanido-1κ³N,N',S)dizinc(II)--bis(2-aminophenyl) disulfide (2/1)'
_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     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                100.870(3)
_cell_angle_beta                 101.489(3)
_cell_angle_gamma                110.186(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7102(4)
_cell_length_b                   13.1376(5)
_cell_length_c                   17.1385(6)
_cell_measurement_reflns_used    12274
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.5260
_cell_measurement_theta_min      3.1920
_cell_volume                     2129.46(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Xcalibur Gemini ultra diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10950
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+2.0418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                6255
_reflns_number_total             10950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3062sup1.cif
_cod_data_source_block           6_Zn_Ph
_cod_depositor_comments
'Adding full bibliography for 2312659--2312661.cif.'
_cod_original_cell_volume        2129.46(15)
_cod_database_code               2312661
_cod_database_fobs_code          2312661
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.50821(4) 0.29923(4) 0.14736(2) 0.03639(12) Uani d 1 . .
Zn Zn2 0.21198(4) 0.19389(4) 0.22534(3) 0.04066(13) Uani d 1 . .
S S1 0.43291(10) 0.34716(8) 0.26655(6) 0.0394(2) Uani d 1 . .
S S2 0.20159(12) 0.01393(9) 0.21665(6) 0.0513(3) Uani d 1 . .
O O1 0.3258(3) 0.1877(2) 0.06110(16) 0.0564(7) Uani d 1 . .
O O2 0.1414(3) 0.1817(3) 0.10344(16) 0.0564(8) Uani d 1 . .
O O3 0.5200(3) 0.4304(2) 0.10023(17) 0.0548(7) Uani d 1 . .
O O4 0.7229(3) 0.4885(3) 0.1892(2) 0.0728(9) Uani d 1 . .
N N1 0.6050(3) 0.2203(3) 0.07451(17) 0.0379(7) Uani d 1 . .
N N2 0.6081(3) 0.2200(2) 0.22778(16) 0.0346(7) Uani d 1 . .
N N3 0.0896(3) 0.2859(3) 0.2515(2) 0.0433(8) Uani d 1 . .
N N4 0.1954(3) 0.1886(3) 0.35142(17) 0.0380(7) Uani d 1 . .
C C1 0.6427(3) 0.1435(3) 0.1018(2) 0.0349(8) Uani d 1 . .
C C2 0.6815(4) 0.0711(3) 0.0523(2) 0.0470(9) Uani d 1 . .
H H2 0.701715 0.014785 0.070692 0.056 Uiso calc 1 . .
C C3 0.6897(4) 0.0838(4) -0.0251(2) 0.0550(11) Uani d 1 . .
H H3 0.717835 0.037124 -0.058873 0.066 Uiso calc 1 . .
C C4 0.6564(4) 0.1647(4) -0.0514(2) 0.0522(10) Uani d 1 . .
H H4 0.663873 0.175717 -0.102566 0.063 Uiso calc 1 . .
C C5 0.6111(4) 0.2306(3) -0.0005(2) 0.0489(10) Uani d 1 . .
H H5 0.583988 0.283735 -0.019443 0.059 Uiso calc 1 . .
C C6 0.6406(3) 0.1431(3) 0.1891(2) 0.0337(8) Uani d 1 . .
C C7 0.5393(3) 0.3087(3) 0.3374(2) 0.0346(8) Uani d 1 . .
C C8 0.6167(3) 0.2481(3) 0.3131(2) 0.0348(8) Uani d 1 . .
C C9 0.7086(4) 0.2308(3) 0.3739(2) 0.0433(9) Uani d 1 . .
H H9 0.761909 0.192156 0.358277 0.052 Uiso calc 1 . .
C C10 0.7218(4) 0.2698(4) 0.4566(2) 0.0522(10) Uani d 1 . .
H H10 0.784229 0.258211 0.496543 0.063 Uiso calc 1 . .
C C11 0.6424(4) 0.3258(4) 0.4801(2) 0.0549(11) Uani d 1 . .
H H11 0.649949 0.350929 0.536006 0.066 Uiso calc 1 . .
C C12 0.5520(4) 0.3449(3) 0.4215(2) 0.0467(9) Uani d 1 . .
H H12 0.498377 0.382627 0.438223 0.056 Uiso calc 1 . .
C C13 0.6682(4) 0.0540(3) 0.2217(2) 0.0360(8) Uani d 1 . .
C C14 0.5655(4) -0.0197(3) 0.2455(2) 0.0410(9) Uani d 1 . .
H H14 0.481644 -0.011699 0.241686 0.049 Uiso calc 1 . .
C C15 0.5861(5) -0.1044(3) 0.2748(2) 0.0537(11) Uani d 1 . .
H H15 0.515395 -0.154888 0.289261 0.064 Uiso calc 1 . .
C C16 0.7111(5) -0.1149(4) 0.2829(3) 0.0620(12) Uani d 1 . .
H H16 0.725430 -0.171532 0.303976 0.074 Uiso calc 1 . .
C C17 0.8152(5) -0.0419(4) 0.2599(3) 0.0578(11) Uani d 1 . .
H H17 0.899754 -0.049095 0.265398 0.069 Uiso calc 1 . .
C C18 0.7934(4) 0.0416(3) 0.2286(2) 0.0469(9) Uani d 1 . .
H H18 0.862902 0.090102 0.212067 0.056 Uiso calc 1 . .
C C19 0.2014(4) 0.1722(3) 0.0488(2) 0.0429(9) Uani d 1 . .
C C20 0.1128(5) 0.1349(5) -0.0395(3) 0.0719(14) Uani d 1 . .
H H20A 0.060449 0.054715 -0.055733 0.108 Uiso calc 1 . .
H H20B 0.171109 0.153663 -0.074984 0.108 Uiso calc 1 . .
H H20C 0.050324 0.172581 -0.044213 0.108 Uiso calc 1 . .
C C21 0.6396(5) 0.5067(4) 0.1390(2) 0.0479(10) Uani d 1 . .
C C22 0.6712(6) 0.6206(4) 0.1234(3) 0.0769(15) Uani d 1 . .
H H22A 0.630000 0.610915 0.065945 0.115 Uiso calc 1 . .
H H22B 0.769904 0.660993 0.137219 0.115 Uiso calc 1 . .
H H22C 0.633760 0.662501 0.157084 0.115 Uiso calc 1 . .
C C23 0.0842(4) 0.3106(3) 0.3301(2) 0.0436(9) Uani d 1 . .
C C24 0.0188(5) 0.3800(4) 0.3555(3) 0.0601(12) Uani d 1 . .
H H24 0.017467 0.398485 0.410321 0.072 Uiso calc 1 . .
C C25 -0.0444(5) 0.4211(4) 0.2981(4) 0.0701(14) Uani d 1 . .
H H25 -0.089971 0.466689 0.314149 0.084 Uiso calc 1 . .
C C26 -0.0404(5) 0.3953(4) 0.2186(3) 0.0658(13) Uani d 1 . .
H H26 -0.083295 0.422172 0.179465 0.079 Uiso calc 1 . .
C C27 0.0293(4) 0.3281(4) 0.1971(3) 0.0547(11) Uani d 1 . .
H H27 0.034361 0.311505 0.142936 0.066 Uiso calc 1 . .
C C28 0.1392(4) 0.2503(3) 0.3841(2) 0.0393(8) Uani d 1 . .
C C29 0.2515(3) 0.0285(3) 0.3234(2) 0.0373(8) Uani d 1 . .
C C30 0.2448(4) 0.1139(3) 0.3833(2) 0.0375(8) Uani d 1 . .
C C31 0.2909(4) 0.1220(4) 0.4674(2) 0.0487(10) Uani d 1 . .
H H31 0.290342 0.180317 0.507451 0.058 Uiso calc 1 . .
C C32 0.3369(4) 0.0438(4) 0.4909(3) 0.0592(12) Uani d 1 . .
H H32 0.366913 0.049139 0.546918 0.071 Uiso calc 1 . .
C C33 0.3387(4) -0.0421(4) 0.4323(3) 0.0568(12) Uani d 1 . .
H H33 0.368032 -0.095657 0.448693 0.068 Uiso calc 1 . .
C C34 0.2980(4) -0.0493(3) 0.3504(3) 0.0463(9) Uani d 1 . .
H H34 0.301150 -0.107495 0.311495 0.056 Uiso calc 1 . .
C C35 0.1212(4) 0.2631(3) 0.4692(2) 0.0430(9) Uani d 1 . .
C C36 0.0246(4) 0.1769(4) 0.4867(3) 0.0523(10) Uani d 1 . .
H H36 -0.033913 0.111069 0.445099 0.063 Uiso calc 1 . .
C C37 0.0157(5) 0.1896(5) 0.5673(3) 0.0708(15) Uani d 1 . .
H H37 -0.049140 0.131857 0.580071 0.085 Uiso calc 1 . .
C C38 0.1030(6) 0.2879(6) 0.6286(3) 0.0786(17) Uani d 1 . .
H H38 0.096074 0.296377 0.682502 0.094 Uiso calc 1 . .
C C39 0.1983(6) 0.3715(5) 0.6107(3) 0.0818(16) Uani d 1 . .
H H39 0.258037 0.436788 0.652488 0.098 Uiso calc 1 . .
C C40 0.2070(5) 0.3607(4) 0.5318(3) 0.0669(13) Uani d 1 . .
H H40 0.271427 0.419489 0.519694 0.080 Uiso calc 1 . .
S S3 0.1073(7) 0.5433(7) -0.0127(3) 0.120(2) Uani d 0.284(4) A 1
N N5 0.3067(12) 0.4776(11) 0.0939(7) 0.107(3) Uani d 0.284(4) A 1
H H5A 0.278642 0.455295 0.040625 0.128 Uiso calc 0.284(4) A 1
H H5B 0.366143 0.456735 0.120481 0.128 Uiso calc 0.284(4) A 1
C C49 0.1614(7) 0.5806(7) 0.0953(5) 0.0939(15) Uani d 0.284(4) A 1
C C50 0.2573(12) 0.5453(11) 0.1360(5) 0.0862(17) Uani d 0.284(4) A 1
C C51 0.3030(14) 0.5758(12) 0.2231(5) 0.0883(17) Uani d 0.284(4) A 1
H H51 0.366931 0.551613 0.250226 0.106 Uiso calc 0.284(4) A 1
C C52 0.2503(15) 0.6434(14) 0.2681(5) 0.0921(19) Uani d 0.284(4) A 1
H H52 0.280999 0.666798 0.325755 0.111 Uiso calc 0.284(4) A 1
C C53 0.1499(15) 0.6754(13) 0.2248(6) 0.0942(19) Uani d 0.284(4) A 1
H H53 0.113431 0.718489 0.255020 0.113 Uiso calc 0.284(4) A 1
C C54 0.1039(12) 0.6450(11) 0.1391(6) 0.0969(18) Uani d 0.284(4) A 1
H H54 0.037359 0.666478 0.111637 0.116 Uiso calc 0.284(4) A 1
S S3A 0.0594(3) 0.5982(2) 0.0290(2) 0.1103(10) Uani d 0.716(4) A 2
N N5A 0.2805(7) 0.5075(5) 0.0575(4) 0.0860(16) Uani d 0.716(4) A 2
H H5AA 0.230861 0.502281 0.009665 0.103 Uiso calc 0.716(4) A 2
H H5AB 0.343739 0.480842 0.060962 0.103 Uiso calc 0.716(4) A 2
C C49A 0.1585(7) 0.6014(6) 0.1241(4) 0.0842(13) Uani d 0.716(4) A 2
C C50A 0.2593(7) 0.5575(6) 0.1272(4) 0.0799(13) Uani d 0.716(4) A 2
C C51A 0.3430(7) 0.5629(6) 0.2036(4) 0.0782(14) Uani d 0.716(4) A 2
H H51A 0.410887 0.533671 0.205488 0.094 Uiso calc 0.716(4) A 2
C C52A 0.3220(8) 0.6131(6) 0.2768(4) 0.0835(15) Uani d 0.716(4) A 2
H H52A 0.375398 0.617288 0.328172 0.100 Uiso calc 0.716(4) A 2
C C53A 0.2185(8) 0.6573(7) 0.2715(5) 0.0909(15) Uani d 0.716(4) A 2
H H53A 0.204513 0.689997 0.320309 0.109 Uiso calc 0.716(4) A 2
C C54A 0.1373(9) 0.6537(7) 0.1966(5) 0.0948(14) Uani d 0.716(4) A 2
H H54A 0.071175 0.684752 0.194365 0.114 Uiso calc 0.716(4) A 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 S1 . . 102.37(8) ?
O1 Zn1 N1 . . 85.37(11) ?
O1 Zn1 N2 . . 113.79(12) ?
O3 Zn1 S1 . . 101.53(8) ?
O3 Zn1 O1 . . 95.16(13) ?
O3 Zn1 N1 . . 100.45(11) ?
O3 Zn1 N2 . . 149.79(12) ?
N1 Zn1 S1 . . 155.88(8) ?
N1 Zn1 N2 . . 74.71(10) ?
N2 Zn1 S1 . . 81.30(7) ?
S2 Zn2 S1 . . 119.09(4) ?
O2 Zn2 S1 . . 102.25(9) ?
O2 Zn2 S2 . . 100.50(9) ?
O2 Zn2 N3 . . 88.49(12) ?
O2 Zn2 N4 . . 155.97(11) ?
N3 Zn2 S1 . . 98.95(9) ?
N3 Zn2 S2 . . 137.39(9) ?
N3 Zn2 N4 . . 74.53(11) ?
N4 Zn2 S1 . . 97.18(8) ?
N4 Zn2 S2 . . 81.91(8) ?
Zn2 S1 Zn1 . . 98.68(4) ?
C7 S1 Zn1 . . 98.68(11) ?
C7 S1 Zn2 . . 104.23(12) ?
C29 S2 Zn2 . . 97.61(13) ?
C19 O1 Zn1 . . 135.3(3) ?
C19 O2 Zn2 . . 127.5(2) ?
C21 O3 Zn1 . . 105.3(2) ?
C1 N1 Zn1 . . 116.1(2) ?
C5 N1 Zn1 . . 123.9(3) ?
C5 N1 C1 . . 119.2(3) ?
C6 N2 Zn1 . . 114.7(2) ?
C6 N2 C8 . . 126.6(3) ?
C8 N2 Zn1 . . 118.4(2) ?
C23 N3 Zn2 . . 116.3(2) ?
C27 N3 Zn2 . . 124.2(3) ?
C27 N3 C23 . . 119.2(3) ?
C28 N4 Zn2 . . 116.3(2) ?
C28 N4 C30 . . 129.0(3) ?
C30 N4 Zn2 . . 114.7(2) ?
N1 C1 C2 . . 121.3(3) ?
N1 C1 C6 . . 115.3(3) ?
C2 C1 C6 . . 123.4(3) ?
C1 C2 H2 . . 120.6 ?
C1 C2 C3 . . 118.9(4) ?
C3 C2 H2 . . 120.6 ?
C2 C3 H3 . . 120.2 ?
C4 C3 C2 . . 119.5(4) ?
C4 C3 H3 . . 120.2 ?
C3 C4 H4 . . 120.6 ?
C3 C4 C5 . . 118.7(4) ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 122.1(4) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
N2 C6 C1 . . 115.2(3) ?
N2 C6 C13 . . 125.9(3) ?
C13 C6 C1 . . 118.8(3) ?
C8 C7 S1 . . 122.7(2) ?
C12 C7 S1 . . 118.4(3) ?
C12 C7 C8 . . 118.8(3) ?
C7 C8 N2 . . 116.8(3) ?
C9 C8 N2 . . 123.8(3) ?
C9 C8 C7 . . 119.0(3) ?
C8 C9 H9 . . 119.4 ?
C10 C9 C8 . . 121.1(4) ?
C10 C9 H9 . . 119.4 ?
C9 C10 H10 . . 120.1 ?
C11 C10 C9 . . 119.7(4) ?
C11 C10 H10 . . 120.1 ?
C10 C11 H11 . . 119.8 ?
C10 C11 C12 . . 120.4(3) ?
C12 C11 H11 . . 119.8 ?
C7 C12 H12 . . 119.5 ?
C11 C12 C7 . . 120.9(4) ?
C11 C12 H12 . . 119.5 ?
C14 C13 C6 . . 118.7(3) ?
C14 C13 C18 . . 119.0(3) ?
C18 C13 C6 . . 122.3(3) ?
C13 C14 H14 . . 119.7 ?
C15 C14 C13 . . 120.5(4) ?
C15 C14 H14 . . 119.7 ?
C14 C15 H15 . . 119.9 ?
C14 C15 C16 . . 120.2(4) ?
C16 C15 H15 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C15 C16 C17 . . 120.2(4) ?
C17 C16 H16 . . 119.9 ?
C16 C17 H17 . . 120.2 ?
C18 C17 C16 . . 119.6(4) ?
C18 C17 H17 . . 120.2 ?
C13 C18 H18 . . 119.8 ?
C17 C18 C13 . . 120.4(4) ?
C17 C18 H18 . . 119.8 ?
O1 C19 O2 . . 125.9(3) ?
O1 C19 C20 . . 117.8(4) ?
O2 C19 C20 . . 116.3(4) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O3 C21 C22 . . 116.9(4) ?
O4 C21 O3 . . 120.9(4) ?
O4 C21 C22 . . 122.1(4) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N3 C23 C24 . . 120.7(4) ?
N3 C23 C28 . . 115.9(3) ?
C24 C23 C28 . . 123.1(4) ?
C23 C24 H24 . . 120.5 ?
C25 C24 C23 . . 119.1(4) ?
C25 C24 H24 . . 120.5 ?
C24 C25 H25 . . 119.9 ?
C26 C25 C24 . . 120.2(4) ?
C26 C25 H25 . . 119.9 ?
C25 C26 H26 . . 120.8 ?
C25 C26 C27 . . 118.4(4) ?
C27 C26 H26 . . 120.8 ?
N3 C27 C26 . . 122.4(4) ?
N3 C27 H27 . . 118.8 ?
C26 C27 H27 . . 118.8 ?
N4 C28 C23 . . 115.6(3) ?
N4 C28 C35 . . 125.6(3) ?
C23 C28 C35 . . 118.8(3) ?
C30 C29 S2 . . 123.2(3) ?
C34 C29 S2 . . 118.8(3) ?
C34 C29 C30 . . 118.0(3) ?
C29 C30 N4 . . 114.9(3) ?
C31 C30 N4 . . 125.4(3) ?
C31 C30 C29 . . 119.6(3) ?
C30 C31 H31 . . 120.0 ?
C32 C31 C30 . . 120.1(4) ?
C32 C31 H31 . . 120.0 ?
C31 C32 H32 . . 119.8 ?
C33 C32 C31 . . 120.3(4) ?
C33 C32 H32 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C34 C33 C32 . . 120.4(4) ?
C34 C33 H33 . . 119.8 ?
C29 C34 H34 . . 119.2 ?
C33 C34 C29 . . 121.5(4) ?
C33 C34 H34 . . 119.2 ?
C36 C35 C28 . . 120.6(4) ?
C36 C35 C40 . . 119.8(4) ?
C40 C35 C28 . . 119.6(4) ?
C35 C36 H36 . . 120.5 ?
C35 C36 C37 . . 119.0(4) ?
C37 C36 H36 . . 120.5 ?
C36 C37 H37 . . 120.0 ?
C38 C37 C36 . . 120.1(5) ?
C38 C37 H37 . . 120.0 ?
C37 C38 H38 . . 119.8 ?
C39 C38 C37 . . 120.3(4) ?
C39 C38 H38 . . 119.8 ?
C38 C39 H39 . . 119.9 ?
C38 C39 C40 . . 120.2(5) ?
C40 C39 H39 . . 119.9 ?
C35 C40 H40 . . 119.7 ?
C39 C40 C35 . . 120.7(5) ?
C39 C40 H40 . . 119.7 ?
C49 S3 S3 . 2_565 80.4(4) ?
H5A N5 H5B . . 120.0 ?
C50 N5 H5A . . 120.0 ?
C50 N5 H5B . . 120.0 ?
C50 C49 S3 . . 120.3(5) ?
C50 C49 C54 . . 121.4(6) ?
C54 C49 S3 . . 118.3(5) ?
N5 C50 C49 . . 121.6(6) ?
N5 C50 C51 . . 117.5(6) ?
C49 C50 C51 . . 120.9(6) ?
C50 C51 H51 . . 120.7 ?
C52 C51 C50 . . 118.6(6) ?
C52 C51 H51 . . 120.7 ?
C51 C52 H52 . . 120.4 ?
C51 C52 C53 . . 119.1(7) ?
C53 C52 H52 . . 120.4 ?
C52 C53 H53 . . 118.8 ?
C54 C53 C52 . . 122.5(8) ?
C54 C53 H53 . . 118.8 ?
C49 C54 H54 . . 121.3 ?
C53 C54 C49 . . 117.5(7) ?
C53 C54 H54 . . 121.3 ?
C49A S3A S3A . 2_565 99.7(3) ?
H5AA N5A H5AB . . 120.0 ?
C50A N5A H5AA . . 120.0 ?
C50A N5A H5AB . . 120.0 ?
C50A C49A S3A . . 120.3(5) ?
C50A C49A C54A . . 121.4(6) ?
C54A C49A S3A . . 118.2(5) ?
N5A C50A C49A . . 121.7(6) ?
N5A C50A C51A . . 117.5(6) ?
C49A C50A C51A . . 120.9(6) ?
C50A C51A H51A . . 120.7 ?
C52A C51A C50A . . 118.6(6) ?
C52A C51A H51A . . 120.7 ?
C51A C52A H52A . . 120.4 ?
C51A C52A C53A . . 119.1(7) ?
C53A C52A H52A . . 120.4 ?
C52A C53A H53A . . 118.8 ?
C54A C53A C52A . . 122.5(8) ?
C54A C53A H53A . . 118.8 ?
C49A C54A H54A . . 121.3 ?
C53A C54A C49A . . 117.5(7) ?
C53A C54A H54A . . 121.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 S1 . 2.3961(10) ?
Zn1 O1 . 2.051(3) ?
Zn1 O3 . 2.013(3) ?
Zn1 N1 . 2.116(3) ?
Zn1 N2 . 2.203(3) ?
Zn2 S1 . 2.3794(11) ?
Zn2 S2 . 2.3030(11) ?
Zn2 O2 . 2.030(2) ?
Zn2 N3 . 2.122(3) ?
Zn2 N4 . 2.215(3) ?
S1 C7 . 1.763(3) ?
S2 C29 . 1.753(4) ?
O1 C19 . 1.243(4) ?
O2 C19 . 1.247(4) ?
O3 C21 . 1.269(5) ?
O4 C21 . 1.229(5) ?
N1 C1 . 1.336(4) ?
N1 C5 . 1.330(4) ?
N2 C6 . 1.289(4) ?
N2 C8 . 1.415(4) ?
N3 C23 . 1.343(5) ?
N3 C27 . 1.340(5) ?
N4 C28 . 1.278(4) ?
N4 C30 . 1.409(4) ?
C1 C2 . 1.380(5) ?
C1 C6 . 1.501(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.385(5) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.355(6) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.386(5) ?
C5 H5 . 0.9300 ?
C6 C13 . 1.479(5) ?
C7 C8 . 1.401(5) ?
C7 C12 . 1.393(5) ?
C8 C9 . 1.394(5) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.374(5) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.372(6) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.373(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.381(5) ?
C13 C18 . 1.391(5) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.369(5) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.376(6) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.378(6) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.377(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.503(5) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 C22 . 1.504(6) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.387(5) ?
C23 C28 . 1.486(5) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.380(6) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.354(7) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.384(6) ?
C27 H27 . 0.9300 ?
C28 C35 . 1.496(5) ?
C29 C30 . 1.403(5) ?
C29 C34 . 1.395(5) ?
C30 C31 . 1.399(5) ?
C31 H31 . 0.9300 ?
C31 C32 . 1.374(6) ?
C32 H32 . 0.9300 ?
C32 C33 . 1.370(6) ?
C33 H33 . 0.9300 ?
C33 C34 . 1.359(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.372(5) ?
C35 C40 . 1.384(6) ?
C36 H36 . 0.9300 ?
C36 C37 . 1.386(6) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.382(8) ?
C38 H38 . 0.9300 ?
C38 C39 . 1.350(8) ?
C39 H39 . 0.9300 ?
C39 C40 . 1.358(7) ?
C40 H40 . 0.9300 ?
S3 S3 2_565 2.355(14) ?
S3 C49 . 1.742(6) ?
N5 H5A . 0.8600 ?
N5 H5B . 0.8600 ?
N5 C50 . 1.351(7) ?
C49 C50 . 1.386(7) ?
C49 C54 . 1.401(8) ?
C50 C51 . 1.406(7) ?
C51 H51 . 0.9300 ?
C51 C52 . 1.401(8) ?
C52 H52 . 0.9300 ?
C52 C53 . 1.413(9) ?
C53 H53 . 0.9300 ?
C53 C54 . 1.384(9) ?
C54 H54 . 0.9300 ?
S3A S3A 2_565 2.352(6) ?
S3A C49A . 1.742(6) ?
N5A H5AA . 0.8600 ?
N5A H5AB . 0.8600 ?
N5A C50A . 1.351(7) ?
C49A C50A . 1.385(7) ?
C49A C54A . 1.402(8) ?
C50A C51A . 1.406(7) ?
C51A H51A . 0.9300 ?
C51A C52A . 1.401(8) ?
C52A H52A . 0.9300 ?
C52A C53A . 1.413(9) ?
C53A H53A . 0.9300 ?
C53A C54A . 1.383(9) ?
C54A H54A . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 S1 C7 C8 . . . . -10.5(3) ?
Zn1 S1 C7 C12 . . . . 166.3(3) ?
Zn1 O1 C19 O2 . . . . -38.0(6) ?
Zn1 O1 C19 C20 . . . . 144.1(3) ?
Zn1 O3 C21 O4 . . . . 4.4(4) ?
Zn1 O3 C21 C22 . . . . -173.0(3) ?
Zn1 N1 C1 C2 . . . . 167.2(3) ?
Zn1 N1 C1 C6 . . . . -13.2(4) ?
Zn1 N1 C5 C4 . . . . -170.1(3) ?
Zn1 N2 C6 C1 . . . . 16.5(4) ?
Zn1 N2 C6 C13 . . . . -160.3(3) ?
Zn1 N2 C8 C7 . . . . 11.1(4) ?
Zn1 N2 C8 C9 . . . . -161.2(3) ?
Zn2 S1 C7 C8 . . . . 90.8(3) ?
Zn2 S1 C7 C12 . . . . -92.4(3) ?
Zn2 S2 C29 C30 . . . . 18.9(3) ?
Zn2 S2 C29 C34 . . . . -162.3(3) ?
Zn2 O2 C19 O1 . . . . -13.2(6) ?
Zn2 O2 C19 C20 . . . . 164.7(3) ?
Zn2 N3 C23 C24 . . . . 173.5(3) ?
Zn2 N3 C23 C28 . . . . -12.4(4) ?
Zn2 N3 C27 C26 . . . . -174.6(3) ?
Zn2 N4 C28 C23 . . . . 4.1(4) ?
Zn2 N4 C28 C35 . . . . -177.9(3) ?
Zn2 N4 C30 C29 . . . . -20.9(4) ?
Zn2 N4 C30 C31 . . . . 156.5(3) ?
S1 C7 C8 N2 . . . . 1.1(5) ?
S1 C7 C8 C9 . . . . 173.8(3) ?
S1 C7 C12 C11 . . . . -174.4(3) ?
S2 C29 C30 N4 . . . . -0.4(4) ?
S2 C29 C30 C31 . . . . -177.9(3) ?
S2 C29 C34 C33 . . . . 179.7(3) ?
N1 C1 C2 C3 . . . . 4.2(6) ?
N1 C1 C6 N2 . . . . -2.7(4) ?
N1 C1 C6 C13 . . . . 174.4(3) ?
N2 C6 C13 C14 . . . . 58.5(5) ?
N2 C6 C13 C18 . . . . -121.9(4) ?
N2 C8 C9 C10 . . . . 173.6(4) ?
N3 C23 C24 C25 . . . . 1.7(6) ?
N3 C23 C28 N4 . . . . 5.3(5) ?
N3 C23 C28 C35 . . . . -172.8(3) ?
N4 C28 C35 C36 . . . . -72.5(5) ?
N4 C28 C35 C40 . . . . 104.6(5) ?
N4 C30 C31 C32 . . . . -180.0(4) ?
C1 N1 C5 C4 . . . . -0.5(6) ?
C1 C2 C3 C4 . . . . -1.6(6) ?
C1 C6 C13 C14 . . . . -118.3(4) ?
C1 C6 C13 C18 . . . . 61.3(5) ?
C2 C1 C6 N2 . . . . 176.8(3) ?
C2 C1 C6 C13 . . . . -6.1(5) ?
C2 C3 C4 C5 . . . . -1.8(6) ?
C3 C4 C5 N1 . . . . 3.0(6) ?
C5 N1 C1 C2 . . . . -3.2(5) ?
C5 N1 C1 C6 . . . . 176.4(3) ?
C6 N2 C8 C7 . . . . -161.4(3) ?
C6 N2 C8 C9 . . . . 26.3(6) ?
C6 C1 C2 C3 . . . . -175.3(3) ?
C6 C13 C14 C15 . . . . 179.0(3) ?
C6 C13 C18 C17 . . . . 179.5(4) ?
C7 C8 C9 C10 . . . . 1.5(6) ?
C8 N2 C6 C1 . . . . -170.7(3) ?
C8 N2 C6 C13 . . . . 12.4(6) ?
C8 C7 C12 C11 . . . . 2.5(6) ?
C8 C9 C10 C11 . . . . 0.7(6) ?
C9 C10 C11 C12 . . . . -1.2(7) ?
C10 C11 C12 C7 . . . . -0.4(6) ?
C12 C7 C8 N2 . . . . -175.7(3) ?
C12 C7 C8 C9 . . . . -3.0(5) ?
C13 C14 C15 C16 . . . . 1.8(6) ?
C14 C13 C18 C17 . . . . -0.9(6) ?
C14 C15 C16 C17 . . . . -1.4(6) ?
C15 C16 C17 C18 . . . . -0.1(7) ?
C16 C17 C18 C13 . . . . 1.2(6) ?
C18 C13 C14 C15 . . . . -0.6(6) ?
C23 N3 C27 C26 . . . . -0.8(6) ?
C23 C24 C25 C26 . . . . -1.0(7) ?
C23 C28 C35 C36 . . . . 105.4(4) ?
C23 C28 C35 C40 . . . . -77.5(5) ?
C24 C23 C28 N4 . . . . 179.3(4) ?
C24 C23 C28 C35 . . . . 1.1(6) ?
C24 C25 C26 C27 . . . . -0.5(7) ?
C25 C26 C27 N3 . . . . 1.5(7) ?
C27 N3 C23 C24 . . . . -0.8(6) ?
C27 N3 C23 C28 . . . . 173.3(3) ?
C28 N4 C30 C29 . . . . 156.8(4) ?
C28 N4 C30 C31 . . . . -25.9(6) ?
C28 C23 C24 C25 . . . . -171.9(4) ?
C28 C35 C36 C37 . . . . 176.8(4) ?
C28 C35 C40 C39 . . . . -176.1(4) ?
C29 C30 C31 C32 . . . . -2.7(6) ?
C30 N4 C28 C23 . . . . -173.5(3) ?
C30 N4 C28 C35 . . . . 4.4(6) ?
C30 C29 C34 C33 . . . . -1.4(5) ?
C30 C31 C32 C33 . . . . 0.4(6) ?
C31 C32 C33 C34 . . . . 1.5(6) ?
C32 C33 C34 C29 . . . . -0.9(6) ?
C34 C29 C30 N4 . . . . -179.3(3) ?
C34 C29 C30 C31 . . . . 3.2(5) ?
C35 C36 C37 C38 . . . . 0.1(6) ?
C36 C35 C40 C39 . . . . 1.0(7) ?
C36 C37 C38 C39 . . . . -0.7(7) ?
C37 C38 C39 C40 . . . . 1.4(8) ?
C38 C39 C40 C35 . . . . -1.6(8) ?
C40 C35 C36 C37 . . . . -0.3(6) ?
S3 S3 C49 C50 2_565 . . . 119.0(9) ?
S3 S3 C49 C54 2_565 . . . -59.9(8) ?
S3 C49 C50 N5 . . . . -3.0(15) ?
S3 C49 C50 C51 . . . . 179.3(10) ?
S3 C49 C54 C53 . . . . -178.9(9) ?
N5 C50 C51 C52 . . . . -178.2(13) ?
C49 C50 C51 C52 . . . . 0(2) ?
C50 C49 C54 C53 . . . . 2.1(16) ?
C50 C51 C52 C53 . . . . 2(2) ?
C51 C52 C53 C54 . . . . -2(2) ?
C52 C53 C54 C49 . . . . 0(2) ?
C54 C49 C50 N5 . . . . 175.9(11) ?
C54 C49 C50 C51 . . . . -1.8(17) ?
S3A S3A C49A C50A 2_565 . . . 64.5(7) ?
S3A S3A C49A C54A 2_565 . . . -118.2(6) ?
S3A C49A C50A N5A . . . . -2.5(11) ?
S3A C49A C50A C51A . . . . 177.9(6) ?
S3A C49A C54A C53A . . . . -178.9(6) ?
N5A C50A C51A C52A . . . . -179.3(7) ?
C49A C50A C51A C52A . . . . 0.3(11) ?
C50A C49A C54A C53A . . . . -1.6(12) ?
C50A C51A C52A C53A . . . . -0.5(11) ?
C51A C52A C53A C54A . . . . -0.5(12) ?
C52A C53A C54A C49A . . . . 1.5(12) ?
C54A C49A C50A N5A . . . . -179.7(7) ?
C54A C49A C50A C51A . . . . 0.7(12) ?
