#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008064.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_7008064
loop_
_publ_author_name
'Pedrido, Rosa'
'Bermejo, Manuel R.'
'Romero, M José'
'Vázquez, Miguel'
'González-Noya, Ana M'
'Maneiro, Marcelino'
'Rodríguez, M Jesús'
'Fernández, M Isabel'
_publ_section_title
;
 Syntheses and X-ray characterization of metal complexes with the
 pentadentate thiosemicarbazone ligand
 bis(4-N-methylthiosemicarbazone)-2,6-diacetylpyridine. The first
 pentacoordinate lead(II) complex with a pentagonal geometry.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              572
_journal_page_last               579
_journal_paper_doi               10.1039/b416296j
_journal_year                    2005
_chemical_formula_sum            'C28 H44 N14 O3 S4 Zn2'
_chemical_formula_weight         883.76
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                92.21(3)
_cell_angle_beta                 107.08(3)
_cell_angle_gamma                90.75(4)
_cell_formula_units_Z            2
_cell_length_a                   11.008(4)
_cell_length_b                   11.763(4)
_cell_length_c                   15.946(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1971.6(13)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       'omega 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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8315
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.963581
_exptl_absorpt_correction_T_min  0.699924
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       Blocklike
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_obs          0.0874
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[σ²(Fo²)+(0.0715P)²+9.7371P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2329
_refine_ls_wR_factor_obs         0.1720
_reflns_number_observed          3359
_reflns_number_total             6793
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b416296j.txt
_cod_data_source_block           zndapt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0715P)^2^+9.7371P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0715P)^2^+9.7371P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1971.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.10567(12) 0.63969(11) 0.27451(8) 0.0402(4) Uani 1 d . .
Zn2 Zn -0.13271(12) 0.88680(11) 0.26348(8) 0.0413(4) Uani 1 d . .
S3 S 0.0922(3) 0.5296(3) 0.1432(2) 0.0460(8) Uani 1 d . .
S1 S -0.2966(3) 0.8574(3) 0.3240(2) 0.0497(8) Uani 1 d . .
S4 S -0.1432(3) 1.0535(3) 0.1860(2) 0.0528(8) Uani 1 d . .
S2 S 0.2492(3) 0.5576(3) 0.3997(2) 0.0555(9) Uani 1 d . .
N3 N -0.2184(8) 0.7562(7) 0.1752(5) 0.038(2) Uani 1 d . .
N10 N -0.0606(8) 0.5507(7) 0.2682(6) 0.038(2) Uani 1 d . .
N9 N -0.1141(9) 0.4721(7) 0.2004(6) 0.042(2) Uani 1 d . .
N2 N -0.3306(8) 0.7067(8) 0.1817(6) 0.044(2) Uani 1 d . .
N5 N 0.2475(8) 0.7642(7) 0.3002(6) 0.036(2) Uani 1 d . .
N14 N 0.0513(9) 1.1961(8) 0.2198(6) 0.056(3) Uani 1 d . .
H14N H 0.0024(9) 1.2282(8) 0.1753(6) 0.067 Uiso 1 calc R .
N13 N 0.0876(8) 1.0549(7) 0.3157(6) 0.040(2) Uani 1 d . .
N12 N 0.0395(8) 0.9559(7) 0.3412(6) 0.036(2) Uani 1 d . .
C15 C -0.0498(11) 0.4603(9) 0.1423(8) 0.045(3) Uani 1 d . .
N11 N -0.0018(8) 0.7345(7) 0.3795(5) 0.032(2) Uani 1 d . .
N4 N 0.0266(9) 0.7948(7) 0.1716(6) 0.038(2) Uani 1 d . .
N8 N -0.1030(10) 0.3868(8) 0.0726(6) 0.057(3) Uani 1 d . .
H8N H -0.0596(10) 0.3688(8) 0.0374(6) 0.068 Uiso 1 calc R .
N1 N -0.4730(8) 0.6991(9) 0.2571(6) 0.054(3) Uani 1 d . .
H1N H -0.4980(8) 0.7215(9) 0.3012(6) 0.065 Uiso 1 calc R .
C10 C 0.2449(10) 0.8483(9) 0.2494(7) 0.039(3) Uani 1 d . .
C25 C 0.0079(10) 1.1014(9) 0.2456(7) 0.040(3) Uani 1 d . .
C2 C -0.3659(10) 0.7480(9) 0.2484(7) 0.040(3) Uani 1 d . .
C9 C 0.1369(11) 0.8478(9) 0.1702(8) 0.042(3) Uani 1 d . .
C11 C 0.3468(11) 0.9395(10) 0.2676(9) 0.061(4) Uani 1 d . .
H11A H 0.4100(11) 0.9264(10) 0.3222(9) 0.091 Uiso 1 calc R .
H11B H 0.3101(11) 1.0124(10) 0.2713(9) 0.091 Uiso 1 calc R .
H11C H 0.3857(11) 0.9380(10) 0.2210(9) 0.091 Uiso 1 calc R .
N6 N 0.3565(8) 0.7594(8) 0.3712(6) 0.046(2) Uani 1 d . .
C5 C -0.0686(10) 0.7811(9) 0.0981(7) 0.034(3) Uani 1 d . .
C23 C 0.1039(10) 0.9196(9) 0.4165(7) 0.038(3) Uani 1 d . .
C18 C -0.0624(10) 0.6456(9) 0.4010(7) 0.037(3) Uani 1 d . .
C3 C -0.1859(10) 0.7304(9) 0.1042(7) 0.037(3) Uani 1 d . .
C12 C 0.3600(11) 0.6655(11) 0.4188(7) 0.051(3) Uani 1 d . .
C22 C 0.0517(10) 0.8165(9) 0.4430(7) 0.036(3) Uani 1 d . .
C17 C -0.2279(10) 0.4865(10) 0.3307(8) 0.050(3) Uani 1 d . .
H17A H -0.2509(10) 0.4348(10) 0.2801(8) 0.075 Uiso 1 calc R .
H17B H -0.2981(10) 0.5343(10) 0.3299(8) 0.075 Uiso 1 calc R .
H17C H -0.2065(10) 0.4440(10) 0.3830(8) 0.075 Uiso 1 calc R .
C21 C 0.0493(12) 0.8052(11) 0.5296(8) 0.054(3) Uani 1 d . .
H21A H 0.0898(12) 0.8597(11) 0.5730(8) 0.065 Uiso 1 calc R .
C6 C -0.0591(12) 0.8192(10) 0.0189(7) 0.053(3) Uani 1 d . .
H6A H -0.1253(12) 0.8061(10) -0.0325(7) 0.064 Uiso 1 calc R .
C16 C -0.1165(10) 0.5581(9) 0.3290(7) 0.037(3) Uani 1 d . .
C7 C 0.0496(14) 0.8767(11) 0.0178(8) 0.059(4) Uani 1 d . .
H7A H 0.0571(14) 0.9044(11) -0.0344(8) 0.071 Uiso 1 calc R .
C4 C -0.2674(11) 0.6536(11) 0.0318(8) 0.059(4) Uani 1 d . .
H4A H -0.3408(11) 0.6283(11) 0.0474(8) 0.089 Uiso 1 calc R .
H4B H -0.2197(11) 0.5890(11) 0.0228(8) 0.089 Uiso 1 calc R .
H4C H -0.2941(11) 0.6943(11) -0.0213(8) 0.089 Uiso 1 calc R .
C20 C -0.0120(13) 0.7148(11) 0.5499(8) 0.061(4) Uani 1 d . .
H20A H -0.0142(13) 0.7068(11) 0.6073(8) 0.073 Uiso 1 calc R .
C26 C 0.1754(12) 1.2490(12) 0.2617(9) 0.072(4) Uani 1 d . .
H26A H 0.1852(12) 1.3160(12) 0.2316(9) 0.108 Uiso 1 calc R .
H26B H 0.2404(12) 1.1964(12) 0.2592(9) 0.108 Uiso 1 calc R .
H26C H 0.1828(12) 1.2694(12) 0.3218(9) 0.108 Uiso 1 calc R .
C1 C -0.5493(12) 0.6108(13) 0.1967(9) 0.084(5) Uani 1 d . .
H1A H -0.6206(12) 0.5892(13) 0.2163(9) 0.127 Uiso 1 calc R .
H1B H -0.4981(12) 0.5456(13) 0.1954(9) 0.127 Uiso 1 calc R .
H1C H -0.5792(12) 0.6395(13) 0.1389(9) 0.127 Uiso 1 calc R .
C14 C -0.2304(12) 0.3376(11) 0.0552(8) 0.066(4) Uani 1 d . .
H14A H -0.2495(12) 0.2885(11) 0.0032(8) 0.099 Uiso 1 calc R .
H14B H -0.2908(12) 0.3974(11) 0.0466(8) 0.099 Uiso 1 calc R .
H14C H -0.2348(12) 0.2945(11) 0.1041(8) 0.099 Uiso 1 calc R .
C13 C 0.5723(14) 0.7452(17) 0.5089(10) 0.124(8) Uani 1 d . .
H13A H 0.6378(14) 0.7222(17) 0.5594(10) 0.186 Uiso 1 calc R .
H13B H 0.5412(14) 0.8176(17) 0.5219(10) 0.186 Uiso 1 calc R .
H13C H 0.6063(14) 0.7514(17) 0.4603(10) 0.186 Uiso 1 calc R .
N7 N 0.4659(10) 0.6589(11) 0.4859(7) 0.084(4) Uani 1 d . .
H7N H 0.4733(10) 0.6009(11) 0.5180(7) 0.101 Uiso 1 calc R .
C8 C 0.1469(12) 0.8929(10) 0.0939(8) 0.053(3) Uani 1 d . .
H8A H 0.2196(12) 0.9342(10) 0.0942(8) 0.063 Uiso 1 calc R .
C24 C 0.2190(11) 0.9772(10) 0.4732(7) 0.056(3) Uani 1 d . .
H24A H 0.2384(11) 1.0427(10) 0.4450(7) 0.084 Uiso 1 calc R .
H24B H 0.2885(11) 0.9260(10) 0.4838(7) 0.084 Uiso 1 calc R .
H24C H 0.2055(11) 1.0007(10) 0.5280(7) 0.084 Uiso 1 calc R .
C19 C -0.0713(13) 0.6346(11) 0.4852(8) 0.058(4) Uani 1 d . .
H19A H -0.1167(13) 0.5737(11) 0.4978(8) 0.070 Uiso 1 calc R .
O1S O 0.4026(10) 0.7856(10) 0.6560(7) 0.097(4) Uani 1 d D .
H1SA H 0.4686(10) 0.7999(10) 0.6441(7) 0.146 Uiso 1 calc R 1
O3S O 0.4999(16) 1.0896(12) 0.9487(10) 0.162(6) Uani 1 d . .
O2S O 0.5976(29) 0.9643(27) 0.9753(23) 0.425(27) Uani 1 d . .
C1S C 0.4210(28) 0.8146(23) 0.7517(15) 0.199(22) Uani 0.75(3) d PD 1
H1SB H 0.4355(28) 0.8965(23) 0.7574(15) 0.239 Uiso 0.75(3) calc PR 1
H1SC H 0.3375(28) 0.8020(23) 0.7591(15) 0.239 Uiso 0.75(3) calc PR 1
C2S C 0.5102(23) 0.7719(27) 0.8327(11) 0.127(14) Uani 0.75(3) d PD 1
H2SA H 0.4948(23) 0.8088(27) 0.8833(11) 0.191 Uiso 0.75(3) calc PR 1
H2SB H 0.5961(23) 0.7880(27) 0.8331(11) 0.191 Uiso 0.75(3) calc PR 1
H2SC H 0.4974(23) 0.6912(27) 0.8342(11) 0.191 Uiso 0.75(3) calc PR 1
C1S' C 0.4819(60) 0.7032(46) 0.7112(27) 0.103(28) Uiso 0.25(3) d PD 2
H1SD H 0.5611(60) 0.7016(46) 0.6962(27) 0.124 Uiso 0.25(3) calc PR 2
H1SE H 0.4404(60) 0.6292(46) 0.6931(27) 0.124 Uiso 0.25(3) calc PR 2
C2S' C 0.5168(42) 0.7122(38) 0.8102(25) 0.024(11) Uiso 0.25(3) d PD 2
H2SD H 0.5684(42) 0.6493(38) 0.8342(25) 0.037 Uiso 0.25(3) calc PR 2
H2SE H 0.4408(42) 0.7108(38) 0.8281(25) 0.037 Uiso 0.25(3) calc PR 2
H2SF H 0.5635(42) 0.7822(38) 0.8313(25) 0.037 Uiso 0.25(3) calc PR 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N10 162.8(3) . . ?
N5 Zn1 S3 111.9(3) . . ?
N10 Zn1 S3 83.2(3) . . ?
N5 Zn1 S2 82.4(3) . . ?
N10 Zn1 S2 100.3(2) . . ?
S3 Zn1 S2 111.08(12) . . ?
N5 Zn1 N4 72.6(3) . . ?
N10 Zn1 N4 102.2(3) . . ?
N4 Zn1 N11 88.48(3) . . ?
N10 Zn1 N11 70.33(3) . . ?
S3 Zn1 N4 83.7(2) . . ?
S2 Zn1 N4 154.4(2) . . ?
N3 Zn2 N12 144.8(3) . . ?
N3 Zn2 S1 85.3(3) . . ?
N12 Zn2 S1 119.7(2) . . ?
N3 Zn2 S4 108.1(2) . . ?
N12 Zn2 S4 84.4(3) . . ?
S1 Zn2 S4 115.47(13) . . ?
C15 S3 Zn1 93.6(4) . . ?
C2 S1 Zn2 93.3(4) . . ?
C25 S4 Zn2 94.1(4) . . ?
C12 S2 Zn1 95.0(4) . . ?
C3 N3 N2 117.1(9) . . ?
C3 N3 Zn2 123.2(8) . . ?
N2 N3 Zn2 118.7(6) . . ?
C16 N10 N9 115.3(9) . . ?
C16 N10 Zn1 123.4(7) . . ?
N9 N10 Zn1 121.2(7) . . ?
C15 N9 N10 114.1(9) . . ?
C2 N2 N3 113.6(9) . . ?
C10 N5 N6 115.4(9) . . ?
C10 N5 Zn1 122.9(8) . . ?
N6 N5 Zn1 121.6(6) . . ?
C25 N14 C26 124.7(10) . . ?
C25 N13 N12 114.1(9) . . ?
C23 N12 N13 115.6(9) . . ?
C23 N12 Zn2 125.2(8) . . ?
N13 N12 Zn2 119.0(6) . . ?
N9 C15 N8 115.5(11) . . ?
N9 C15 S3 128.0(9) . . ?
N8 C15 S3 116.5(10) . . ?
C18 N11 C22 118.4(9) . . ?
C5 N4 C9 119.7(9) . . ?
C5 N4 Zn1 123.7(7) . . ?
C9 N4 Zn1 102.2(7) . . ?
C15 N8 C14 122.7(11) . . ?
C2 N1 C1 124.4(10) . . ?
N5 C10 C9 115.7(10) . . ?
N5 C10 C11 123.4(10) . . ?
C9 C10 C11 120.8(10) . . ?
N14 C25 N13 115.4(10) . . ?
N14 C25 S4 116.9(8) . . ?
N13 C25 S4 127.8(9) . . ?
N2 C2 N1 114.5(10) . . ?
N2 C2 S1 129.1(9) . . ?
N1 C2 S1 116.3(9) . . ?
N4 C9 C8 120.2(11) . . ?
N4 C9 C10 118.1(10) . . ?
C8 C9 C10 121.6(11) . . ?
C12 N6 N5 113.6(9) . . ?
N4 C5 C6 121.6(11) . . ?
N4 C5 C3 117.4(9) . . ?
C6 C5 C3 120.9(10) . . ?
N12 C23 C24 123.5(10) . . ?
N12 C23 C22 115.1(10) . . ?
C24 C23 C22 121.4(10) . . ?
N11 C18 C19 122.1(10) . . ?
N11 C18 C16 115.6(9) . . ?
C19 C18 C16 122.3(11) . . ?
N3 C3 C5 117.0(10) . . ?
N3 C3 C4 121.7(10) . . ?
C5 C3 C4 121.3(10) . . ?
N7 C12 N6 113.9(11) . . ?
N7 C12 S2 118.6(10) . . ?
N6 C12 S2 127.4(9) . . ?
N11 C22 C21 120.8(10) . . ?
N11 C22 C23 117.9(9) . . ?
C21 C22 C23 121.2(10) . . ?
C20 C21 C22 119.8(12) . . ?
C7 C6 C5 119.0(11) . . ?
N10 C16 C17 124.5(10) . . ?
N10 C16 C18 115.8(9) . . ?
C17 C16 C18 119.7(10) . . ?
C8 C7 C6 119.5(11) . . ?
C21 C20 C19 119.5(12) . . ?
C12 N7 C13 124.6(12) . . ?
C7 C8 C9 119.9(12) . . ?
C20 C19 C18 119.3(12) . . ?
C2S C1S O1S 131.9(21) . . ?
O1S C1S' C2S' 122.4(37) . . ?
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 N5 2.067(9) . ?
Zn1 N10 2.071(9) . ?
Zn1 S3 2.385(3) . ?
Zn1 S2 2.398(3) . ?
Zn1 N4 2.493(8) . ?
Zn1 N11 2.549(9) . ?
Zn2 N3 2.061(9) . ?
Zn2 N12 2.072(9) . ?
Zn2 S1 2.310(3) . ?
Zn2 S4 2.344(3) . ?
S3 C15 1.750(13) . ?
S1 C2 1.734(11) . ?
S4 C25 1.730(11) . ?
S2 C12 1.704(13) . ?
N3 C3 1.309(12) . ?
N3 N2 1.392(11) . ?
N10 C16 1.293(12) . ?
N10 N9 1.380(11) . ?
N9 C15 1.325(14) . ?
N2 C2 1.314(13) . ?
N5 C10 1.297(12) . ?
N5 N6 1.391(11) . ?
N14 C25 1.332(13) . ?
N14 C26 1.452(15) . ?
N13 C25 1.343(12) . ?
N13 N12 1.397(11) . ?
N12 C23 1.294(12) . ?
C15 N8 1.363(13) . ?
N11 C18 1.342(12) . ?
N11 C22 1.364(12) . ?
N4 C5 1.326(13) . ?
N4 C9 1.364(13) . ?
N8 C14 1.454(15) . ?
N1 C2 1.350(13) . ?
N1 C1 1.462(14) . ?
C10 C9 1.46(2) . ?
C10 C11 1.50(2) . ?
C9 C8 1.378(14) . ?
N6 C12 1.358(14) . ?
C5 C6 1.388(14) . ?
C5 C3 1.446(15) . ?
C23 C24 1.462(15) . ?
C23 C22 1.465(14) . ?
C18 C19 1.384(14) . ?
C18 C16 1.491(14) . ?
C3 C4 1.499(15) . ?
C12 N7 1.336(14) . ?
C22 C21 1.399(14) . ?
C17 C16 1.486(14) . ?
C21 C20 1.35(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.37(2) . ?
C20 C19 1.38(2) . ?
C13 N7 1.49(2) . ?
O1S C1S' 1.45(3) . ?
O1S C1S 1.50(2) . ?
C1S C2S 1.48(2) . ?
C1S' C2S' 1.51(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
N5 Zn1 S3 C15 -170.5(4) . . . . ?
N10 Zn1 S3 C15 0.9(4) . . . . ?
S2 Zn1 S3 C15 99.3(4) . . . . ?
N4 Zn1 S3 C15 -102.2(4) . . . . ?
N3 Zn2 S1 C2 0.0(4) . . . . ?
N12 Zn2 S1 C2 -153.8(4) . . . . ?
S4 Zn2 S1 C2 107.7(4) . . . . ?
N3 Zn2 S4 C25 -140.7(4) . . . . ?
N12 Zn2 S4 C25 5.6(4) . . . . ?
S1 Zn2 S4 C25 125.9(4) . . . . ?
N5 Zn1 S2 C12 1.7(5) . . . . ?
N10 Zn1 S2 C12 -161.1(5) . . . . ?
S3 Zn1 S2 C12 112.3(4) . . . . ?
N4 Zn1 S2 C12 -10.1(7) . . . . ?
N12 Zn2 N3 C3 -52.6(10) . . . . ?
S1 Zn2 N3 C3 169.3(8) . . . . ?
S4 Zn2 N3 C3 54.0(8) . . . . ?
N12 Zn2 N3 N2 139.7(7) . . . . ?
S1 Zn2 N3 N2 1.5(7) . . . . ?
S4 Zn2 N3 N2 -113.7(7) . . . . ?
N5 Zn1 N10 C16 -33.5(16) . . . . ?
S3 Zn1 N10 C16 174.3(8) . . . . ?
S2 Zn1 N10 C16 64.1(8) . . . . ?
N4 Zn1 N10 C16 -103.6(8) . . . . ?
N5 Zn1 N10 N9 151.4(10) . . . . ?
S3 Zn1 N10 N9 -0.8(7) . . . . ?
S2 Zn1 N10 N9 -111.0(7) . . . . ?
N4 Zn1 N10 N9 81.3(7) . . . . ?
C16 N10 N9 C15 -175.3(9) . . . . ?
Zn1 N10 N9 C15 0.2(11) . . . . ?
C3 N3 N2 C2 -171.3(9) . . . . ?
Zn2 N3 N2 C2 -2.9(11) . . . . ?
N10 Zn1 N5 C10 -85.4(14) . . . . ?
S3 Zn1 N5 C10 64.6(8) . . . . ?
S2 Zn1 N5 C10 174.3(8) . . . . ?
N4 Zn1 N5 C10 -11.0(8) . . . . ?
N10 Zn1 N5 N6 98.3(12) . . . . ?
S3 Zn1 N5 N6 -111.7(7) . . . . ?
S2 Zn1 N5 N6 -2.0(7) . . . . ?
N4 Zn1 N5 N6 172.8(8) . . . . ?
C25 N13 N12 C23 -168.8(9) . . . . ?
C25 N13 N12 Zn2 6.3(11) . . . . ?
N3 Zn2 N12 C23 -79.2(10) . . . . ?
S1 Zn2 N12 C23 50.8(9) . . . . ?
S4 Zn2 N12 C23 167.1(8) . . . . ?
N3 Zn2 N12 N13 106.2(8) . . . . ?
S1 Zn2 N12 N13 -123.8(6) . . . . ?
S4 Zn2 N12 N13 -7.6(6) . . . . ?
N10 N9 C15 N8 -177.3(8) . . . . ?
N10 N9 C15 S3 1.0(14) . . . . ?
Zn1 S3 C15 N9 -1.4(10) . . . . ?
Zn1 S3 C15 N8 176.9(8) . . . . ?
N5 Zn1 N4 C5 160.5(8) . . . . ?
N10 Zn1 N4 C5 -36.4(8) . . . . ?
S3 Zn1 N4 C5 45.2(7) . . . . ?
S2 Zn1 N4 C5 172.7(6) . . . . ?
N5 Zn1 N4 C9 21.7(6) . . . . ?
N10 Zn1 N4 C9 -175.2(6) . . . . ?
S3 Zn1 N4 C9 -93.6(6) . . . . ?
S2 Zn1 N4 C9 33.9(9) . . . . ?
N9 C15 N8 C14 9.0(15) . . . . ?
S3 C15 N8 C14 -169.6(9) . . . . ?
N6 N5 C10 C9 174.3(8) . . . . ?
Zn1 N5 C10 C9 -2.2(12) . . . . ?
N6 N5 C10 C11 -3.9(14) . . . . ?
Zn1 N5 C10 C11 179.6(8) . . . . ?
C26 N14 C25 N13 0.3(17) . . . . ?
C26 N14 C25 S4 180.0(10) . . . . ?
N12 N13 C25 N14 179.9(9) . . . . ?
N12 N13 C25 S4 0.2(14) . . . . ?
Zn2 S4 C25 N14 175.2(8) . . . . ?
Zn2 S4 C25 N13 -5.2(10) . . . . ?
N3 N2 C2 N1 -178.5(9) . . . . ?
N3 N2 C2 S1 3.2(14) . . . . ?
C1 N1 C2 N2 -2.5(17) . . . . ?
C1 N1 C2 S1 176.0(10) . . . . ?
Zn2 S1 C2 N2 -1.8(10) . . . . ?
Zn2 S1 C2 N1 180.0(8) . . . . ?
C5 N4 C9 C8 3.8(15) . . . . ?
Zn1 N4 C9 C8 144.7(9) . . . . ?
C5 N4 C9 C10 -172.2(9) . . . . ?
Zn1 N4 C9 C10 -31.3(10) . . . . ?
N5 C10 C9 N4 26.8(14) . . . . ?
C11 C10 C9 N4 -154.9(10) . . . . ?
N5 C10 C9 C8 -149.0(10) . . . . ?
C11 C10 C9 C8 29.2(16) . . . . ?
C10 N5 N6 C12 -175.2(9) . . . . ?
Zn1 N5 N6 C12 1.3(12) . . . . ?
C9 N4 C5 C6 0.2(15) . . . . ?
Zn1 N4 C5 C6 -132.0(9) . . . . ?
C9 N4 C5 C3 -176.4(9) . . . . ?
Zn1 N4 C5 C3 51.4(11) . . . . ?
N13 N12 C23 C24 0.8(15) . . . . ?
Zn2 N12 C23 C24 -174.0(8) . . . . ?
N13 N12 C23 C22 179.3(8) . . . . ?
Zn2 N12 C23 C22 4.6(13) . . . . ?
C22 N11 C18 C19 -0.5(15) . . . . ?
C22 N11 C18 C16 -178.9(8) . . . . ?
N2 N3 C3 C5 -179.3(8) . . . . ?
Zn2 N3 C3 C5 12.7(12) . . . . ?
N2 N3 C3 C4 1.8(14) . . . . ?
Zn2 N3 C3 C4 -166.2(8) . . . . ?
N4 C5 C3 N3 35.8(13) . . . . ?
C6 C5 C3 N3 -140.8(10) . . . . ?
N4 C5 C3 C4 -145.3(10) . . . . ?
C6 C5 C3 C4 38.1(15) . . . . ?
N5 N6 C12 N7 178.4(10) . . . . ?
N5 N6 C12 S2 0.7(15) . . . . ?
Zn1 S2 C12 N7 -179.5(10) . . . . ?
Zn1 S2 C12 N6 -1.9(11) . . . . ?
C18 N11 C22 C21 3.4(14) . . . . ?
C18 N11 C22 C23 -172.7(9) . . . . ?
N12 C23 C22 N11 37.7(13) . . . . ?
C24 C23 C22 N11 -143.7(10) . . . . ?
N12 C23 C22 C21 -138.4(10) . . . . ?
C24 C23 C22 C21 40.2(15) . . . . ?
N11 C22 C21 C20 -3.3(16) . . . . ?
C23 C22 C21 C20 172.7(11) . . . . ?
N4 C5 C6 C7 -2.8(17) . . . . ?
C3 C5 C6 C7 173.7(11) . . . . ?
N9 N10 C16 C17 2.1(15) . . . . ?
Zn1 N10 C16 C17 -173.3(8) . . . . ?
N9 N10 C16 C18 -177.9(8) . . . . ?
Zn1 N10 C16 C18 6.7(13) . . . . ?
N11 C18 C16 N10 26.4(13) . . . . ?
C19 C18 C16 N10 -152.0(11) . . . . ?
N11 C18 C16 C17 -153.6(9) . . . . ?
C19 C18 C16 C17 27.9(15) . . . . ?
C5 C6 C7 C8 1.4(18) . . . . ?
C22 C21 C20 C19 0.2(18) . . . . ?
N6 C12 N7 C13 0.4(20) . . . . ?
S2 C12 N7 C13 178.3(12) . . . . ?
C6 C7 C8 C9 2.5(18) . . . . ?
N4 C9 C8 C7 -5.1(17) . . . . ?
C10 C9 C8 C7 170.7(11) . . . . ?
C21 C20 C19 C18 2.7(19) . . . . ?
N11 C18 C19 C20 -2.6(17) . . . . ?
C16 C18 C19 C20 175.8(11) . . . . ?
C1S' O1S C1S C2S 13.0(42) . . . . ?
C1S O1S C1S' C2S' -0.6(46) . . . . ?
