#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318152.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_4318152
loop_
_publ_author_name
'Dewain K. Garner'
'Russell A. Allred'
'Kyle J. Tubbs'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_contact_author
;
        Berreau, Lisa M.
        Department of Chemistry and Biochemistry
        Utah State University
        Logan, UT 84321
        United States of America
;
_publ_contact_author_email       berreau@cc.usu.edu
_publ_contact_author_fax         '435 797-3390'
_publ_contact_author_phone       '435 797-1625'
_publ_section_title
;
 Synthesis and Characterization of Mononuclear Zinc Aryloxide Complexes
 Supported by Nitrogen/Sulfur Ligands Possessing an Internal Hydrogen Bond
 Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3533
_journal_page_last               3541
_journal_paper_doi               10.1021/ic020031q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C26 H40 Cl N3 O6 S2 Zn'
_chemical_formula_weight         655.55
_chemical_name_systematic
;
  ?
;
_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                 107.1365(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0722(3)
_cell_length_b                   13.2501(3)
_cell_length_c                   18.3831(4)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3042.74(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0442
_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)+(0.0441P)²+0.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                4615
_reflns_number_total             6921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020031q_2.cif
_cod_data_source_block           usu046
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318152
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 0.94398(2) 0.21634(2) 0.193697(17) 0.02727(11) Uani 1 1 d . . .
Cl1 Cl 0.41609(6) 0.26472(6) 0.06310(4) 0.0441(2) Uani 1 1 d . . .
S1 S 0.80850(6) 0.36327(5) 0.16248(4) 0.03701(19) Uani 1 1 d . . .
S2 S 1.01767(6) 0.24379(6) 0.33851(4) 0.03918(19) Uani 1 1 d . . .
O1 O 1.04665(15) 0.29200(14) 0.15569(10) 0.0346(5) Uani 1 1 d . . .
O2 O 1.44058(16) 0.59039(15) 0.26489(11) 0.0400(5) Uani 1 1 d . . .
O3 O 0.3984(3) 0.2041(2) 0.12107(17) 0.0915(10) Uani 1 1 d . . .
O4 O 0.3223(2) 0.2685(2) -0.00047(15) 0.0683(7) Uani 1 1 d . . .
O5 O 0.5024(2) 0.2246(2) 0.03938(15) 0.0779(9) Uani 1 1 d . . .
O6 O 0.4439(2) 0.36395(19) 0.09147(16) 0.0687(7) Uani 1 1 d . . .
N1 N 0.81098(17) 0.14119(16) 0.22390(12) 0.0292(5) Uani 1 1 d . . .
N2 N 0.88638(17) 0.11711(16) 0.09833(12) 0.0274(5) Uani 1 1 d . . .
N3 N 0.9729(2) 0.18983(19) 0.01897(14) 0.0347(6) Uani 1 1 d . . .
C1 C 0.6849(4) 0.4429(3) 0.0239(3) 0.0674(12) Uani 1 1 d . . .
C2 C 0.7593(4) 0.3578(3) 0.0589(2) 0.0535(9) Uani 1 1 d . . .
C3 C 0.7041(2) 0.3006(2) 0.19182(19) 0.0372(7) Uani 1 1 d . . .
C4 C 0.7059(2) 0.1868(2) 0.18336(19) 0.0365(7) Uani 1 1 d . . .
C5 C 1.0307(4) 0.4270(4) 0.4135(3) 0.0676(12) Uani 1 1 d . . .
C6 C 0.9510(3) 0.3500(3) 0.3699(2) 0.0477(8) Uani 1 1 d . . .
C7 C 0.9410(3) 0.1366(3) 0.35610(18) 0.0403(7) Uani 1 1 d . . .
C8 C 0.8253(3) 0.1370(3) 0.30702(17) 0.0368(7) Uani 1 1 d . . .
C9 C 0.8164(3) 0.0390(2) 0.19297(18) 0.0336(7) Uani 1 1 d . . .
C10 C 0.8239(2) 0.04246(19) 0.11283(16) 0.0312(6) Uani 1 1 d . . .
C11 C 0.7748(2) -0.0285(2) 0.06062(18) 0.0372(7) Uani 1 1 d . . .
C12 C 0.7896(3) -0.0236(2) -0.01162(18) 0.0417(8) Uani 1 1 d . . .
C13 C 0.8534(3) 0.0485(2) -0.02743(17) 0.0382(7) Uani 1 1 d . . .
C14 C 0.9050(2) 0.11934(19) 0.02922(15) 0.0306(6) Uani 1 1 d . . .
C15 C 1.0172(3) 0.1973(3) -0.04499(17) 0.0397(7) Uani 1 1 d . . .
C16 C 0.9714(3) 0.2830(2) -0.10056(18) 0.0489(8) Uani 1 1 d . . .
C17 C 0.8503(4) 0.2698(4) -0.1338(3) 0.0695(12) Uani 1 1 d . . .
C18 C 1.0240(6) 0.2766(5) -0.1642(3) 0.0777(14) Uani 1 1 d . . .
C19 C 0.9976(5) 0.3830(3) -0.0603(3) 0.0734(13) Uani 1 1 d . . .
C26 C 1.3553(2) 0.5813(2) 0.28066(17) 0.0346(7) Uani 1 1 d . . .
C23 C 1.2773(2) 0.5051(2) 0.24960(15) 0.0310(6) Uani 1 1 d . . .
C24 C 1.2913(2) 0.4339(2) 0.19708(17) 0.0379(7) Uani 1 1 d . . .
C25 C 1.2144(3) 0.3643(2) 0.16621(18) 0.0404(7) Uani 1 1 d . . .
C20 C 1.1189(2) 0.3619(2) 0.18619(14) 0.0278(6) Uani 1 1 d . . .
C21 C 1.1035(2) 0.4334(2) 0.23740(16) 0.0323(6) Uani 1 1 d . . .
C22 C 1.1812(2) 0.5038(2) 0.26889(16) 0.0331(7) Uani 1 1 d . . .
H1A H 0.617(4) 0.448(3) 0.044(2) 0.084(14) Uiso 1 1 d . . .
H1B H 0.727(3) 0.508(3) 0.040(2) 0.075(12) Uiso 1 1 d . . .
H1C H 0.675(3) 0.437(3) -0.030(2) 0.072(12) Uiso 1 1 d . . .
H2A H 0.820(3) 0.371(3) 0.041(2) 0.086(15) Uiso 1 1 d . . .
H2B H 0.726(3) 0.296(3) 0.042(2) 0.072(13) Uiso 1 1 d . . .
H3A H 0.638(2) 0.326(2) 0.1631(16) 0.039(8) Uiso 1 1 d . . .
H3B H 0.718(2) 0.320(2) 0.2467(18) 0.042(8) Uiso 1 1 d . . .
H3N H 0.999(2) 0.223(2) 0.0525(16) 0.022(8) Uiso 1 1 d . . .
H4A H 0.691(2) 0.172(2) 0.1322(16) 0.029(7) Uiso 1 1 d . . .
H4B H 0.651(2) 0.154(2) 0.2040(16) 0.042(8) Uiso 1 1 d . . .
H5A H 1.081(3) 0.393(3) 0.456(2) 0.064(12) Uiso 1 1 d . . .
H5B H 0.993(3) 0.494(3) 0.425(2) 0.097(15) Uiso 1 1 d . . .
H5C H 1.092(4) 0.446(4) 0.388(3) 0.124(18) Uiso 1 1 d . . .
H6A H 0.896(2) 0.380(2) 0.3236(16) 0.032(7) Uiso 1 1 d . . .
H6B H 0.908(3) 0.319(2) 0.3994(19) 0.051(10) Uiso 1 1 d . . .
H7A H 0.947(2) 0.1365(19) 0.4117(16) 0.028(7) Uiso 1 1 d . . .
H7B H 0.973(2) 0.080(2) 0.3469(17) 0.040(9) Uiso 1 1 d . . .
H8A H 0.786(2) 0.082(2) 0.3191(15) 0.036(8) Uiso 1 1 d . . .
H8B H 0.793(2) 0.191(2) 0.3180(15) 0.029(8) Uiso 1 1 d . . .
H9A H 0.876(2) 0.008(2) 0.2248(15) 0.031(8) Uiso 1 1 d . . .
H9B H 0.755(2) 0.007(2) 0.1925(16) 0.034(8) Uiso 1 1 d . . .
H11 H 0.735(3) -0.077(3) 0.0760(18) 0.053(10) Uiso 1 1 d . . .
H12 H 0.756(2) -0.068(2) -0.0489(17) 0.042(9) Uiso 1 1 d . . .
H13 H 0.866(2) 0.052(2) -0.0734(17) 0.039(9) Uiso 1 1 d . . .
H15A H 1.002(2) 0.130(2) -0.0733(16) 0.040(8) Uiso 1 1 d . . .
H15B H 1.093(3) 0.212(2) -0.0227(18) 0.043(9) Uiso 1 1 d . . .
H17A H 0.810(4) 0.268(3) -0.096(3) 0.104(17) Uiso 1 1 d . . .
H17B H 0.830(4) 0.202(4) -0.167(3) 0.108(17) Uiso 1 1 d . . .
H17C H 0.820(4) 0.324(4) -0.171(3) 0.103(15) Uiso 1 1 d . . .
H18A H 1.011(4) 0.214(3) -0.184(2) 0.079(16) Uiso 1 1 d . . .
H18B H 1.003(3) 0.328(3) -0.199(3) 0.086(14) Uiso 1 1 d . . .
H18C H 1.096(4) 0.284(3) -0.144(2) 0.080(16) Uiso 1 1 d . . .
H19A H 0.971(4) 0.390(3) -0.016(3) 0.093(15) Uiso 1 1 d . . .
H19B H 0.975(4) 0.436(4) -0.091(3) 0.101(16) Uiso 1 1 d . . .
H19C H 1.075(4) 0.390(3) -0.035(2) 0.081(15) Uiso 1 1 d . . .
H21 H 1.037(2) 0.438(2) 0.2446(16) 0.039(8) Uiso 1 1 d . . .
H22 H 1.170(3) 0.554(3) 0.304(2) 0.069(11) Uiso 1 1 d . . .
H24 H 1.362(2) 0.432(2) 0.1847(16) 0.044(9) Uiso 1 1 d . . .
H25 H 1.224(3) 0.316(3) 0.1315(19) 0.056(10) Uiso 1 1 d . . .
H26 H 1.334(2) 0.632(2) 0.3174(15) 0.032(7) Uiso 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'
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
_geom_angle_publ_flag
O1 Zn1 N2 97.73(8) . . ?
O1 Zn1 N1 172.13(8) . . ?
N2 Zn1 N1 79.42(8) . . ?
O1 Zn1 O2 92.23(8) . 2_745 ?
N2 Zn1 O2 81.91(8) . 2_745 ?
N1 Zn1 O2 94.61(8) . 2_745 ?
O1 Zn1 S2 102.07(6) . . ?
N2 Zn1 S2 150.05(6) . . ?
N1 Zn1 S2 83.48(6) . . ?
O2 Zn1 S2 75.12(5) 2_745 . ?
O1 Zn1 S1 91.83(6) . . ?
N2 Zn1 S1 103.20(6) . . ?
N1 Zn1 S1 81.76(6) . . ?
O2 Zn1 S1 172.98(6) 2_745 . ?
S2 Zn1 S1 98.42(3) . . ?
O3 Cl1 O6 109.34(19) . . ?
O3 Cl1 O4 110.36(19) . . ?
O6 Cl1 O4 109.52(16) . . ?
O3 Cl1 O5 109.9(2) . . ?
O6 Cl1 O5 108.47(17) . . ?
O4 Cl1 O5 109.23(16) . . ?
C3 S1 C2 103.18(19) . . ?
C3 S1 Zn1 96.64(10) . . ?
C2 S1 Zn1 102.15(12) . . ?
C7 S2 C6 101.80(17) . . ?
C7 S2 Zn1 90.89(11) . . ?
C6 S2 Zn1 111.46(12) . . ?
C20 O1 Zn1 133.19(17) . . ?
C26 O2 Zn1 124.0(2) . 2_755 ?
C9 N1 C8 110.8(2) . . ?
C9 N1 C4 108.8(2) . . ?
C8 N1 C4 110.4(2) . . ?
C9 N1 Zn1 100.72(17) . . ?
C8 N1 Zn1 113.91(17) . . ?
C4 N1 Zn1 111.73(18) . . ?
C10 N2 C14 118.8(2) . . ?
C10 N2 Zn1 111.89(17) . . ?
C14 N2 Zn1 129.30(18) . . ?
C14 N3 C15 126.7(3) . . ?
C14 N3 H3N 117(2) . . ?
C15 N3 H3N 115(2) . . ?
C2 C1 H1A 114(2) . . ?
C2 C1 H1B 107(2) . . ?
H1A C1 H1B 107(3) . . ?
C2 C1 H1C 104(2) . . ?
H1A C1 H1C 120(3) . . ?
H1B C1 H1C 105(3) . . ?
C1 C2 S1 113.7(3) . . ?
C1 C2 H2A 102(3) . . ?
S1 C2 H2A 106(2) . . ?
C1 C2 H2B 110(2) . . ?
S1 C2 H2B 111(2) . . ?
H2A C2 H2B 114(4) . . ?
C4 C3 S1 113.0(2) . . ?
C4 C3 H3A 109.6(18) . . ?
S1 C3 H3A 108.8(19) . . ?
C4 C3 H3B 110.5(17) . . ?
S1 C3 H3B 104.7(17) . . ?
H3A C3 H3B 110(2) . . ?
N1 C4 C3 113.1(2) . . ?
N1 C4 H4A 108.1(17) . . ?
C3 C4 H4A 107.8(17) . . ?
N1 C4 H4B 107.3(17) . . ?
C3 C4 H4B 110.6(17) . . ?
H4A C4 H4B 110(2) . . ?
C6 C5 H5A 108(2) . . ?
C6 C5 H5B 112(2) . . ?
H5A C5 H5B 117(3) . . ?
C6 C5 H5C 115(3) . . ?
H5A C5 H5C 93(3) . . ?
H5B C5 H5C 110(4) . . ?
C5 C6 S2 111.6(3) . . ?
C5 C6 H6A 112.7(16) . . ?
S2 C6 H6A 108.8(15) . . ?
C5 C6 H6B 114.0(19) . . ?
S2 C6 H6B 105(2) . . ?
H6A C6 H6B 104(2) . . ?
C8 C7 S2 113.4(2) . . ?
C8 C7 H7A 112.0(16) . . ?
S2 C7 H7A 107.4(15) . . ?
C8 C7 H7B 109(2) . . ?
S2 C7 H7B 108(2) . . ?
H7A C7 H7B 107(2) . . ?
N1 C8 C7 114.4(3) . . ?
N1 C8 H8A 110.8(17) . . ?
C7 C8 H8A 111.5(17) . . ?
N1 C8 H8B 106.3(18) . . ?
C7 C8 H8B 108.8(18) . . ?
H8A C8 H8B 104(3) . . ?
N1 C9 C10 111.8(2) . . ?
N1 C9 H9A 107.0(17) . . ?
C10 C9 H9A 110.3(17) . . ?
N1 C9 H9B 106.8(18) . . ?
C10 C9 H9B 108.6(18) . . ?
H9A C9 H9B 112(2) . . ?
N2 C10 C11 123.4(3) . . ?
N2 C10 C9 115.5(2) . . ?
C11 C10 C9 121.0(3) . . ?
C10 C11 C12 118.0(3) . . ?
C10 C11 H11 117(2) . . ?
C12 C11 H11 125(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.2(19) . . ?
C11 C12 H12 120.6(19) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 122.1(19) . . ?
C14 C13 H13 118.0(19) . . ?
N3 C14 N2 117.0(2) . . ?
N3 C14 C13 123.4(3) . . ?
N2 C14 C13 119.6(3) . . ?
N3 C15 C16 114.8(3) . . ?
N3 C15 H15A 106.7(17) . . ?
C16 C15 H15A 109.4(16) . . ?
N3 C15 H15B 105.6(19) . . ?
C16 C15 H15B 106.8(18) . . ?
H15A C15 H15B 114(2) . . ?
C19 C16 C18 109.7(4) . . ?
C19 C16 C15 109.7(3) . . ?
C18 C16 C15 107.2(3) . . ?
C19 C16 C17 110.8(4) . . ?
C18 C16 C17 109.6(4) . . ?
C15 C16 C17 109.8(3) . . ?
C16 C17 H17A 115(3) . . ?
C16 C17 H17B 112(3) . . ?
H17A C17 H17B 107(4) . . ?
C16 C17 H17C 110(3) . . ?
H17A C17 H17C 108(4) . . ?
H17B C17 H17C 104(4) . . ?
C16 C18 H18A 107(3) . . ?
C16 C18 H18B 113(3) . . ?
H18A C18 H18B 114(4) . . ?
C16 C18 H18C 109(3) . . ?
H18A C18 H18C 108(4) . . ?
H18B C18 H18C 106(4) . . ?
C16 C19 H19A 114(3) . . ?
C16 C19 H19B 113(3) . . ?
H19A C19 H19B 109(4) . . ?
C16 C19 H19C 112(3) . . ?
H19A C19 H19C 99(4) . . ?
H19B C19 H19C 109(4) . . ?
O2 C26 C23 124.1(3) . . ?
O2 C26 H26 120.8(15) . . ?
C23 C26 H26 115.1(15) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C26 122.0(3) . . ?
C22 C23 C26 119.6(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 120.3(17) . . ?
C23 C24 H24 118.7(17) . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 121(2) . . ?
C20 C25 H25 118(2) . . ?
O1 C20 C21 122.4(3) . . ?
O1 C20 C25 118.9(2) . . ?
C21 C20 C25 118.7(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 120.3(18) . . ?
C20 C21 H21 118.5(18) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 121(2) . . ?
C23 C22 H22 119(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9615(19) . ?
Zn1 N2 2.143(2) . ?
Zn1 N1 2.212(2) . ?
Zn1 O2 2.2283(19) 2_745 ?
Zn1 S2 2.5760(8) . ?
Zn1 S1 2.5801(8) . ?
Cl1 O3 1.407(3) . ?
Cl1 O6 1.422(3) . ?
Cl1 O4 1.423(2) . ?
Cl1 O5 1.427(3) . ?
S1 C3 1.810(3) . ?
S1 C2 1.822(4) . ?
S2 C7 1.821(3) . ?
S2 C6 1.836(3) . ?
O1 C20 1.324(3) . ?
O2 C26 1.238(3) . ?
O2 Zn1 2.228(2) 2_755 ?
N1 C9 1.479(4) . ?
N1 C8 1.485(4) . ?
N1 C4 1.485(4) . ?
N2 C10 1.358(3) . ?
N2 C14 1.363(3) . ?
N3 C14 1.340(4) . ?
N3 C15 1.459(4) . ?
N3 H3N 0.76(3) . ?
C1 C2 1.504(5) . ?
C1 H1A 1.07(4) . ?
C1 H1B 1.02(4) . ?
C1 H1C 0.96(4) . ?
C2 H2A 0.96(4) . ?
C2 H2B 0.94(4) . ?
C3 C4 1.516(4) . ?
C3 H3A 0.93(3) . ?
C3 H3B 1.00(3) . ?
C4 H4A 0.92(3) . ?
C4 H4B 1.01(3) . ?
C5 C6 1.508(5) . ?
C5 H5A 0.97(4) . ?
C5 H5B 1.07(5) . ?
C5 H5C 1.07(6) . ?
C6 H6A 1.02(3) . ?
C6 H6B 0.98(4) . ?
C7 C8 1.516(4) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.90(3) . ?
C8 H8A 0.95(3) . ?
C8 H8B 0.88(3) . ?
C9 C10 1.506(4) . ?
C9 H9A 0.93(3) . ?
C9 H9B 0.90(3) . ?
C10 C11 1.362(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.92(3) . ?
C12 C13 1.355(4) . ?
C12 H12 0.91(3) . ?
C13 C14 1.416(4) . ?
C13 H13 0.91(3) . ?
C15 C16 1.526(4) . ?
C15 H15A 1.03(3) . ?
C15 H15B 0.97(3) . ?
C16 C19 1.507(6) . ?
C16 C18 1.524(6) . ?
C16 C17 1.529(6) . ?
C17 H17A 0.98(5) . ?
C17 H17B 1.08(5) . ?
C17 H17C 0.99(5) . ?
C18 H18A 0.90(4) . ?
C18 H18B 0.92(5) . ?
C18 H18C 0.91(5) . ?
C19 H19A 0.98(5) . ?
C19 H19B 0.90(5) . ?
C19 H19C 0.99(4) . ?
C26 C23 1.429(4) . ?
C26 H26 1.05(3) . ?
C23 C24 1.400(4) . ?
C23 C22 1.403(4) . ?
C24 C25 1.359(4) . ?
C24 H24 1.01(3) . ?
C25 C20 1.401(4) . ?
C25 H25 0.94(3) . ?
C20 C21 1.391(4) . ?
C21 C22 1.375(4) . ?
C21 H21 0.92(3) . ?
C22 H22 0.97(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O1 0.76(3) 2.03(3) 2.766(3) 166(3) .
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
_geom_torsion_publ_flag
O1 Zn1 S1 C3 177.76(12) . . . . ?
N2 Zn1 S1 C3 79.38(12) . . . . ?
N1 Zn1 S1 C3 2.35(12) . . . . ?
O2 Zn1 S1 C3 -56.9(5) 2_745 . . . ?
S2 Zn1 S1 C3 -79.75(11) . . . . ?
O1 Zn1 S1 C2 72.70(17) . . . . ?
N2 Zn1 S1 C2 -25.68(17) . . . . ?
N1 Zn1 S1 C2 -102.71(17) . . . . ?
O2 Zn1 S1 C2 -162.0(5) 2_745 . . . ?
S2 Zn1 S1 C2 175.19(16) . . . . ?
O1 Zn1 S2 C7 -161.77(13) . . . . ?
N2 Zn1 S2 C7 -31.48(17) . . . . ?
N1 Zn1 S2 C7 23.88(13) . . . . ?
O2 Zn1 S2 C7 -72.67(13) 2_745 . . . ?
S1 Zn1 S2 C7 104.52(12) . . . . ?
O1 Zn1 S2 C6 95.18(14) . . . . ?
N2 Zn1 S2 C6 -134.53(18) . . . . ?
N1 Zn1 S2 C6 -79.17(14) . . . . ?
O2 Zn1 S2 C6 -175.72(14) 2_745 . . . ?
S1 Zn1 S2 C6 1.47(13) . . . . ?
N2 Zn1 O1 C20 -174.2(2) . . . . ?
N1 Zn1 O1 C20 117.6(6) . . . . ?
O2 Zn1 O1 C20 -92.1(2) 2_745 . . . ?
S2 Zn1 O1 C20 -16.8(2) . . . . ?
S1 Zn1 O1 C20 82.2(2) . . . . ?
O1 Zn1 N1 C9 103.7(6) . . . . ?
N2 Zn1 N1 C9 34.35(17) . . . . ?
O2 Zn1 N1 C9 -46.53(17) 2_745 . . . ?
S2 Zn1 N1 C9 -120.95(17) . . . . ?
S1 Zn1 N1 C9 139.52(17) . . . . ?
O1 Zn1 N1 C8 -137.6(5) . . . . ?
N2 Zn1 N1 C8 153.0(2) . . . . ?
O2 Zn1 N1 C8 72.1(2) 2_745 . . . ?
S2 Zn1 N1 C8 -2.29(19) . . . . ?
S1 Zn1 N1 C8 -101.81(19) . . . . ?
O1 Zn1 N1 C4 -11.6(7) . . . . ?
N2 Zn1 N1 C4 -80.99(19) . . . . ?
O2 Zn1 N1 C4 -161.86(18) 2_745 . . . ?
S2 Zn1 N1 C4 123.71(18) . . . . ?
S1 Zn1 N1 C4 24.18(17) . . . . ?
O1 Zn1 N2 C10 170.23(17) . . . . ?
N1 Zn1 N2 C10 -17.20(17) . . . . ?
O2 Zn1 N2 C10 79.07(18) 2_745 . . . ?
S2 Zn1 N2 C10 39.1(2) . . . . ?
S1 Zn1 N2 C10 -96.04(17) . . . . ?
O1 Zn1 N2 C14 -9.0(2) . . . . ?
N1 Zn1 N2 C14 163.6(2) . . . . ?
O2 Zn1 N2 C14 -100.1(2) 2_745 . . . ?
S2 Zn1 N2 C14 -140.13(18) . . . . ?
S1 Zn1 N2 C14 84.8(2) . . . . ?
C3 S1 C2 C1 85.5(4) . . . . ?
Zn1 S1 C2 C1 -174.6(3) . . . . ?
C2 S1 C3 C4 75.5(3) . . . . ?
Zn1 S1 C3 C4 -28.7(2) . . . . ?
C9 N1 C4 C3 -161.9(3) . . . . ?
C8 N1 C4 C3 76.3(3) . . . . ?
Zn1 N1 C4 C3 -51.6(3) . . . . ?
S1 C3 C4 N1 55.1(3) . . . . ?
C7 S2 C6 C5 139.1(3) . . . . ?
Zn1 S2 C6 C5 -125.2(3) . . . . ?
C6 S2 C7 C8 65.0(3) . . . . ?
Zn1 S2 C7 C8 -47.1(2) . . . . ?
C9 N1 C8 C7 85.0(3) . . . . ?
C4 N1 C8 C7 -154.4(3) . . . . ?
Zn1 N1 C8 C7 -27.7(3) . . . . ?
S2 C7 C8 N1 56.0(3) . . . . ?
C8 N1 C9 C10 -168.8(2) . . . . ?
C4 N1 C9 C10 69.7(3) . . . . ?
Zn1 N1 C9 C10 -47.9(3) . . . . ?
C14 N2 C10 C11 -2.8(4) . . . . ?
Zn1 N2 C10 C11 177.9(2) . . . . ?
C14 N2 C10 C9 174.0(2) . . . . ?
Zn1 N2 C10 C9 -5.3(3) . . . . ?
N1 C9 C10 N2 38.8(3) . . . . ?
N1 C9 C10 C11 -144.3(3) . . . . ?
N2 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 C12 -176.9(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C15 N3 C14 N2 170.2(3) . . . . ?
C15 N3 C14 C13 -9.5(5) . . . . ?
C10 N2 C14 N3 -175.5(2) . . . . ?
Zn1 N2 C14 N3 3.7(4) . . . . ?
C10 N2 C14 C13 4.3(4) . . . . ?
Zn1 N2 C14 C13 -176.60(19) . . . . ?
C12 C13 C14 N3 177.0(3) . . . . ?
C12 C13 C14 N2 -2.8(4) . . . . ?
C14 N3 C15 C16 107.3(4) . . . . ?
N3 C15 C16 C19 62.8(4) . . . . ?
N3 C15 C16 C18 -178.2(4) . . . . ?
N3 C15 C16 C17 -59.2(4) . . . . ?
Zn1 O2 C26 C23 175.03(19) 2_755 . . . ?
O2 C26 C23 C24 -0.8(4) . . . . ?
O2 C26 C23 C22 -177.5(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C26 C23 C24 C25 -177.6(3) . . . . ?
C23 C24 C25 C20 -0.1(5) . . . . ?
Zn1 O1 C20 C21 -34.0(4) . . . . ?
Zn1 O1 C20 C25 146.1(2) . . . . ?
C24 C25 C20 O1 -179.0(3) . . . . ?
C24 C25 C20 C21 1.1(4) . . . . ?
O1 C20 C21 C22 178.8(2) . . . . ?
C25 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C26 C23 C22 C21 177.5(3) . . . . ?
