#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004889.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_7004889
loop_
_publ_author_name
'Christlieb, Martin'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Donnelly, Paul S.'
'Paterson, Brett M.'
'Struthers, Harriet S. R.'
'White, Jonathan M.'
_publ_section_title
;
 New bimetallic compounds based on the bis(thiosemicarbazonato) motif.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              327
_journal_page_last               331
_journal_paper_doi               10.1039/b612907b
_journal_year                    2007
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C20 H36 N14 O2 S6 Zn2, 6(C2 H6 O S) '
_chemical_formula_sum            'C32 H72 N14 O8 S12 Zn2'
_chemical_formula_weight         1296.57
_chemical_name_common
;
bis((diacetyl-2-(4-N-methyl-3-thiosemicarbazonato)-3-(4'-N-
methinimino-3'-thiosemicarbazonato) zinc (ii)))
;
_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
_cell_angle_alpha                110.9320(8)
_cell_angle_beta                 108.8954(8)
_cell_angle_gamma                101.1813(9)
_cell_formula_units_Z            1
_cell_length_a                   9.7705(2)
_cell_length_b                   13.5108(2)
_cell_length_c                   13.5770(2)
_cell_measurement_reflns_used    27705
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1483.38(5)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27705
_diffrn_reflns_theta_full        27.439
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         5.175
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_thermal_history
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.450 0.194 0.227
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0619
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0383
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4449
_reflns_number_total             6718
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b612907b.txt
_cod_data_source_block           arc1219
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C32 H72 N14 O8 S12 Zn2 '
_cod_database_code               7004889
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32989(3) 0.55486(3) 0.24941(3) 0.0244 1.0000 Uani . . . . .
S1 S 0.51239(8) 0.74167(6) 0.37553(6) 0.0313 1.0000 Uani . . . . .
C1 C 0.5813(3) 0.7453(2) 0.2730(2) 0.0270 1.0000 Uani . . . . .
N1 N 0.5143(3) 0.68021(19) 0.15896(19) 0.0279 1.0000 Uani . . . . .
N2 N 0.3798(2) 0.59626(18) 0.12497(19) 0.0259 1.0000 Uani . . . . .
C2 C 0.2947(3) 0.5284(2) 0.0158(2) 0.0250 1.0000 Uani . . . . .
C3 C 0.1537(3) 0.4413(2) -0.0080(2) 0.0249 1.0000 Uani . . . . .
N3 N 0.1451(3) 0.43897(19) 0.0844(2) 0.0283 1.0000 Uani . . . . .
N4 N 0.0180(3) 0.3616(2) 0.0719(2) 0.0296 1.0000 Uani . . . . .
C4 C 0.0178(3) 0.3770(2) 0.1733(3) 0.0302 1.0000 Uani . . . . .
S2 S 0.15127(8) 0.48401(6) 0.31311(6) 0.0323 1.0000 Uani . . . . .
N5 N 0.7202(3) 0.8233(2) 0.3083(2) 0.0329 1.0000 Uani . . . . .
N6 N 0.8136(3) 0.89818(19) 0.4226(2) 0.0302 1.0000 Uani . . . . .
C5 C 0.9478(3) 0.9594(2) 0.4415(2) 0.0306 1.0000 Uani . . . . .
C6 C 0.3296(3) 0.5328(2) -0.0822(2) 0.0321 1.0000 Uani . . . . .
C7 C 0.0334(3) 0.3638(2) -0.1301(2) 0.0325 1.0000 Uani . . . . .
N7 N -0.1020(3) 0.3039(2) 0.1693(2) 0.0352 1.0000 Uani . . . . .
C8 C -0.2208(4) 0.2122(3) 0.0594(3) 0.0419 1.0000 Uani . . . . .
O1 O 0.4867(3) 0.4757(2) 0.2869(3) 0.0312 0.808(3) Uani D U P 1 1
S3 S 0.43325(9) 0.35284(7) 0.26543(7) 0.0270 0.808(3) Uani D U P 1 1
C9 C 0.4853(5) 0.3572(5) 0.4064(5) 0.0379 0.808(3) Uani D U P 1 1
C10 C 0.5791(5) 0.3044(3) 0.2367(4) 0.0395 0.808(3) Uani D U P 1 1
O11 O 0.4496(17) 0.4434(12) 0.2447(10) 0.0307 0.192(3) Uani D U P 1 2
S13 S 0.5579(4) 0.4521(3) 0.3597(3) 0.0318 0.192(3) Uani D U P 1 2
C19 C 0.444(2) 0.353(2) 0.389(2) 0.0340 0.192(3) Uani D U P 1 2
C20 C 0.6739(18) 0.3734(14) 0.3176(14) 0.0404 0.192(3) Uani D U P 1 2
O2 O 0.8572(5) 0.8604(3) 0.1687(3) 0.0389 0.781(3) Uani D U P 2 1
S4 S 0.75473(11) 0.83787(8) 0.04769(8) 0.0353 0.781(3) Uani D U P 2 1
C11 C 0.6615(6) 0.9415(5) 0.0695(5) 0.0548 0.781(3) Uani D U P 2 1
C12 C 0.8814(5) 0.8960(4) -0.0014(4) 0.0473 0.781(3) Uani D U P 2 1
O12 O 0.880(2) 0.8987(12) 0.1792(13) 0.0415 0.219(3) Uani D U P 2 2
S14 S 0.8285(4) 0.9286(3) 0.0800(3) 0.0375 0.219(3) Uani D U P 2 2
C21 C 0.6279(18) 0.9082(17) 0.0401(18) 0.0449 0.219(3) Uani D U P 2 2
C22 C 0.809(2) 0.8143(14) -0.0463(12) 0.0547 0.219(3) Uani D U P 2 2
O3 O -0.1475(3) 0.2324(3) 0.3360(3) 0.0603 1.0000 Uani . . . . .
S5 S -0.02092(10) 0.22120(9) 0.42539(9) 0.0544 1.0000 Uani . . . . .
C13 C 0.1036(5) 0.3621(4) 0.5332(4) 0.0681 1.0000 Uani . . . . .
C14 C 0.1066(4) 0.1864(4) 0.3622(3) 0.0540 1.0000 Uani . . . . .
O4 O 0.3562(3) 0.0730(2) 0.2164(2) 0.0630 1.0000 Uani . . . . .
S6 S 0.40182(11) -0.01517(7) 0.24758(7) 0.0466 1.0000 Uani . . . . .
C15 C 0.2764(4) -0.0585(4) 0.3069(4) 0.0602 1.0000 Uani . . . . .
C16 C 0.5726(4) 0.0577(3) 0.3795(3) 0.0461 1.0000 Uani . . . . .
H1 H 0.754(4) 0.820(3) 0.260(3) 0.042(10) 1.0000 Uiso . . . . .
H2 H -0.101(4) 0.307(3) 0.230(3) 0.043(10) 1.0000 Uiso . . . . .
H51 H 0.9775 0.9500 0.3757 0.0355 1.0000 Uiso . . . . .
H61 H 0.4285 0.5965 -0.0499 0.0387 1.0000 Uiso . . . . .
H62 H 0.2438 0.5452 -0.1354 0.0387 1.0000 Uiso . . . . .
H63 H 0.3397 0.4598 -0.1268 0.0387 1.0000 Uiso . . . . .
H71 H -0.0522 0.3115 -0.1281 0.0341 1.0000 Uiso . . . . .
H72 H -0.0087 0.4096 -0.1677 0.0341 1.0000 Uiso . . . . .
H73 H 0.0807 0.3187 -0.1761 0.0341 1.0000 Uiso . . . . .
H81 H -0.2990 0.1677 0.0746 0.0454 1.0000 Uiso . . . . .
H82 H -0.2725 0.2442 0.0080 0.0454 1.0000 Uiso . . . . .
H83 H -0.1727 0.1617 0.0200 0.0454 1.0000 Uiso . . . . .
H91 H 0.4527 0.2784 0.3973 0.0442 0.8082 Uiso . . . 1 1
H92 H 0.5997 0.3943 0.4531 0.0442 0.8082 Uiso . . . 1 1
H93 H 0.4325 0.4013 0.4475 0.0442 0.8082 Uiso . . . 1 1
H101 H 0.5544 0.2234 0.2212 0.0515 0.8082 Uiso . . . 1 1
H102 H 0.6811 0.3512 0.3058 0.0515 0.8082 Uiso . . . 1 1
H103 H 0.5838 0.3112 0.1668 0.0515 0.8082 Uiso . . . 1 1
H191 H 0.5095 0.3546 0.4638 0.0391 0.1918 Uiso . . . 1 2
H192 H 0.3539 0.3742 0.3950 0.0391 0.1918 Uiso . . . 1 2
H193 H 0.4067 0.2749 0.3237 0.0391 0.1918 Uiso . . . 1 2
H201 H 0.7502 0.3739 0.3879 0.0459 0.1918 Uiso . . . 1 2
H202 H 0.7302 0.4086 0.2819 0.0459 0.1918 Uiso . . . 1 2
H203 H 0.6062 0.2936 0.2594 0.0459 0.1918 Uiso . . . 1 2
H111 H 0.5905 0.9319 -0.0080 0.0551 0.7811 Uiso . . . 2 1
H112 H 0.7415 1.0192 0.1144 0.0551 0.7811 Uiso . . . 2 1
H113 H 0.6009 0.9309 0.1141 0.0551 0.7811 Uiso . . . 2 1
H121 H 0.8210 0.8842 -0.0823 0.0543 0.7811 Uiso . . . 2 1
H122 H 0.9353 0.9789 0.0519 0.0543 0.7811 Uiso . . . 2 1
H123 H 0.9594 0.8579 -0.0014 0.0543 0.7811 Uiso . . . 2 1
H211 H 0.5869 0.9269 -0.0260 0.0495 0.2189 Uiso . . . 2 2
H212 H 0.6152 0.9587 0.1086 0.0495 0.2189 Uiso . . . 2 2
H213 H 0.5697 0.8275 0.0156 0.0495 0.2189 Uiso . . . 2 2
H221 H 0.7746 0.8314 -0.1144 0.0594 0.2189 Uiso . . . 2 2
H222 H 0.9101 0.8032 -0.0330 0.0594 0.2189 Uiso . . . 2 2
H223 H 0.7298 0.7438 -0.0629 0.0594 0.2189 Uiso . . . 2 2
H131 H 0.1902 0.3591 0.5950 0.0865 1.0000 Uiso . . . . .
H132 H 0.0435 0.4025 0.5692 0.0865 1.0000 Uiso . . . . .
H133 H 0.1465 0.4034 0.4956 0.0865 1.0000 Uiso . . . . .
H141 H 0.1938 0.1778 0.4182 0.0668 1.0000 Uiso . . . . .
H142 H 0.1484 0.2481 0.3441 0.0668 1.0000 Uiso . . . . .
H143 H 0.0495 0.1137 0.2885 0.0668 1.0000 Uiso . . . . .
H151 H 0.3021 -0.1178 0.3294 0.0713 1.0000 Uiso . . . . .
H152 H 0.2902 0.0082 0.3775 0.0713 1.0000 Uiso . . . . .
H153 H 0.1668 -0.0901 0.2471 0.0713 1.0000 Uiso . . . . .
H161 H 0.6076 0.0019 0.4040 0.0526 1.0000 Uiso . . . . .
H162 H 0.6551 0.1019 0.3676 0.0526 1.0000 Uiso . . . . .
H163 H 0.5517 0.1104 0.4417 0.0526 1.0000 Uiso . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Zn1 . S2 . 100.85(9) yes
O1 . Zn1 . N3 . 107.28(10) yes
S2 . Zn1 . N3 . 80.82(6) yes
O1 . Zn1 . N2 . 100.07(11) yes
S2 . Zn1 . N2 . 151.07(6) yes
N3 . Zn1 . N2 . 74.01(8) yes
O1 . Zn1 . S1 . 94.95(8) yes
S2 . Zn1 . S1 . 117.26(3) yes
N3 . Zn1 . S1 . 148.46(6) yes
N2 . Zn1 . S1 . 80.40(6) yes
O11 . Zn1 . S2 . 100.1(4) yes
O11 . Zn1 . N3 . 92.8(3) yes
S2 . Zn1 . N3 . 80.82(6) yes
O11 . Zn1 . N2 . 95.2(4) yes
S2 . Zn1 . N2 . 151.07(6) yes
N3 . Zn1 . N2 . 74.01(8) yes
O11 . Zn1 . S1 . 107.8(4) yes
S2 . Zn1 . S1 . 117.26(3) yes
N3 . Zn1 . S1 . 148.46(6) yes
N2 . Zn1 . S1 . 80.40(6) yes
C1 . S1 . Zn1 . 93.44(9) yes
N5 . C1 . N1 . 112.1(2) yes
N5 . C1 . S1 . 119.6(2) yes
N1 . C1 . S1 . 128.3(2) yes
N2 . N1 . C1 . 111.8(2) yes
C2 . N2 . N1 . 120.3(2) yes
C2 . N2 . Zn1 . 117.99(18) yes
N1 . N2 . Zn1 . 120.64(16) yes
C6 . C2 . C3 . 120.6(2) yes
C6 . C2 . N2 . 125.0(2) yes
C3 . C2 . N2 . 114.4(2) yes
C7 . C3 . N3 . 124.1(2) yes
C7 . C3 . C2 . 121.4(2) yes
N3 . C3 . C2 . 114.5(2) yes
N4 . N3 . C3 . 119.1(2) yes
N4 . N3 . Zn1 . 122.79(17) yes
C3 . N3 . Zn1 . 118.14(18) yes
C4 . N4 . N3 . 112.1(2) yes
N7 . C4 . S2 . 116.0(2) yes
N7 . C4 . N4 . 116.1(3) yes
S2 . C4 . N4 . 127.9(2) yes
Zn1 . S2 . C4 . 95.19(9) yes
H1 . N5 . N6 . 118(3) no
H1 . N5 . C1 . 118(3) no
N6 . N5 . C1 . 123.1(2) yes
C5 . N6 . N5 . 114.8(2) yes
H51 . C5 . N6 . 120.751 no
H51 . C5 . C5 2_776 120.751 no
N6 . C5 . C5 2_776 118.5(3) yes
H63 . C6 . H62 . 109.476 no
H63 . C6 . H61 . 109.476 no
H62 . C6 . H61 . 109.476 no
H63 . C6 . C2 . 109.467 no
H62 . C6 . C2 . 109.467 no
H61 . C6 . C2 . 109.467 no
H73 . C7 . H72 . 109.476 no
H73 . C7 . H71 . 109.476 no
H72 . C7 . H71 . 109.476 no
H73 . C7 . C3 . 109.467 no
H72 . C7 . C3 . 109.467 no
H71 . C7 . C3 . 109.467 no
H2 . N7 . C8 . 120(3) no
H2 . N7 . C4 . 118(3) no
C8 . N7 . C4 . 121.5(3) yes
H83 . C8 . H82 . 109.476 no
H83 . C8 . H81 . 109.476 no
H82 . C8 . H81 . 109.476 no
H83 . C8 . N7 . 109.467 no
H82 . C8 . N7 . 109.467 no
H81 . C8 . N7 . 109.467 no
S3 . O1 . Zn1 . 121.18(17) yes
C10 . S3 . C9 . 96.8(2) yes
C10 . S3 . O1 . 103.19(19) yes
C9 . S3 . O1 . 106.2(2) yes
H93 . C9 . H92 . 109.476 no
H93 . C9 . H91 . 109.476 no
H92 . C9 . H91 . 109.476 no
H93 . C9 . S3 . 109.467 no
H92 . C9 . S3 . 109.467 no
H91 . C9 . S3 . 109.467 no
H103 . C10 . H102 . 109.476 no
H103 . C10 . H101 . 109.476 no
H102 . C10 . H101 . 109.476 no
H103 . C10 . S3 . 109.467 no
H102 . C10 . S3 . 109.467 no
H101 . C10 . S3 . 109.467 no
S13 . O11 . Zn1 . 118.7(8) yes
C20 . S13 . C19 . 98.3(11) yes
C20 . S13 . O11 . 103.0(8) yes
C19 . S13 . O11 . 105.6(8) yes
H193 . C19 . H192 . 109.476 no
H193 . C19 . H191 . 109.475 no
H192 . C19 . H191 . 109.476 no
H193 . C19 . S13 . 109.466 no
H192 . C19 . S13 . 109.467 no
H191 . C19 . S13 . 109.467 no
H203 . C20 . H202 . 109.476 no
H203 . C20 . H201 . 109.476 no
H202 . C20 . H201 . 109.476 no
H203 . C20 . S13 . 109.467 no
H202 . C20 . S13 . 109.467 no
H201 . C20 . S13 . 109.467 no
C12 . S4 . C11 . 98.8(3) yes
C12 . S4 . O2 . 104.7(2) yes
C11 . S4 . O2 . 104.6(3) yes
H113 . C11 . H112 . 109.476 no
H113 . C11 . H111 . 109.476 no
H112 . C11 . H111 . 109.475 no
H113 . C11 . S4 . 109.467 no
H112 . C11 . S4 . 109.466 no
H111 . C11 . S4 . 109.467 no
H123 . C12 . H122 . 109.476 no
H123 . C12 . H121 . 109.476 no
H122 . C12 . H121 . 109.476 no
H123 . C12 . S4 . 109.467 no
H122 . C12 . S4 . 109.467 no
H121 . C12 . S4 . 109.467 no
C22 . S14 . C21 . 98.2(8) yes
C22 . S14 . O12 . 107.3(9) yes
C21 . S14 . O12 . 105.6(10) yes
H213 . C21 . H212 . 109.475 no
H213 . C21 . H211 . 109.476 no
H212 . C21 . H211 . 109.476 no
H213 . C21 . S14 . 109.466 no
H212 . C21 . S14 . 109.467 no
H211 . C21 . S14 . 109.467 no
H223 . C22 . H222 . 109.477 no
H223 . C22 . H221 . 109.478 no
H222 . C22 . H221 . 109.473 no
H223 . C22 . S14 . 109.468 no
H222 . C22 . S14 . 109.465 no
H221 . C22 . S14 . 109.466 no
C14 . S5 . C13 . 97.4(2) yes
C14 . S5 . O3 . 105.92(17) yes
C13 . S5 . O3 . 106.42(19) yes
H133 . C13 . H132 . 109.476 no
H133 . C13 . H131 . 109.476 no
H132 . C13 . H131 . 109.476 no
H133 . C13 . S5 . 109.467 no
H132 . C13 . S5 . 109.467 no
H131 . C13 . S5 . 109.467 no
H143 . C14 . H142 . 109.476 no
H143 . C14 . H141 . 109.476 no
H142 . C14 . H141 . 109.476 no
H143 . C14 . S5 . 109.467 no
H142 . C14 . S5 . 109.467 no
H141 . C14 . S5 . 109.467 no
C16 . S6 . C15 . 97.03(18) yes
C16 . S6 . O4 . 106.60(16) yes
C15 . S6 . O4 . 106.16(18) yes
H153 . C15 . H152 . 109.476 no
H153 . C15 . H151 . 109.476 no
H152 . C15 . H151 . 109.476 no
H153 . C15 . S6 . 109.467 no
H152 . C15 . S6 . 109.467 no
H151 . C15 . S6 . 109.467 no
H163 . C16 . H162 . 109.476 no
H163 . C16 . H161 . 109.476 no
H162 . C16 . H161 . 109.476 no
H163 . C16 . S6 . 109.467 no
H162 . C16 . S6 . 109.467 no
H161 . C16 . S6 . 109.467 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 . 2.066(3) yes
Zn1 . S2 . 2.3729(7) yes
Zn1 . N3 . 2.123(2) yes
Zn1 . N2 . 2.123(2) yes
Zn1 . S1 . 2.3814(7) yes
Zn1 . O11 . 2.075(15) yes
Zn1 . S2 . 2.3729(7) yes
Zn1 . N3 . 2.123(2) yes
Zn1 . N2 . 2.123(2) yes
Zn1 . S1 . 2.3814(7) yes
S1 . C1 . 1.742(3) yes
C1 . N5 . 1.359(4) yes
C1 . N1 . 1.322(3) yes
N1 . N2 . 1.372(3) yes
N2 . C2 . 1.290(3) yes
C2 . C6 . 1.493(4) yes
C2 . C3 . 1.482(4) yes
C3 . C7 . 1.499(4) yes
C3 . N3 . 1.295(3) yes
N3 . N4 . 1.377(3) yes
N4 . C4 . 1.317(4) yes
C4 . N7 . 1.349(4) yes
C4 . S2 . 1.760(3) yes
N5 . H1 . 0.82(4) no
N5 . N6 . 1.366(3) yes
N6 . C5 . 1.296(4) yes
C5 . H51 . 1.000 no
C5 . C5 2_776 1.428(5) yes
C6 . H63 . 1.000 no
C6 . H62 . 1.000 no
C6 . H61 . 1.000 no
C7 . H73 . 1.000 no
C7 . H72 . 1.000 no
C7 . H71 . 1.000 no
N7 . H2 . 0.81(4) no
N7 . C8 . 1.451(4) yes
C8 . H83 . 1.000 no
C8 . H82 . 1.000 no
C8 . H81 . 1.000 no
O1 . S3 . 1.527(3) yes
S3 . C10 . 1.775(4) yes
S3 . C9 . 1.790(5) yes
C9 . H93 . 1.000 no
C9 . H92 . 1.000 no
C9 . H91 . 1.000 no
C10 . H103 . 1.000 no
C10 . H102 . 1.000 no
C10 . H101 . 1.000 no
O11 . S13 . 1.524(11) yes
S13 . C20 . 1.788(13) yes
S13 . C19 . 1.809(17) yes
C19 . H193 . 1.000 no
C19 . H192 . 1.000 no
C19 . H191 . 1.000 no
C20 . H203 . 1.000 no
C20 . H202 . 1.000 no
C20 . H201 . 1.000 no
O2 . S4 . 1.501(4) yes
S4 . C12 . 1.767(4) yes
S4 . C11 . 1.803(6) yes
C11 . H113 . 1.000 no
C11 . H112 . 1.000 no
C11 . H111 . 1.000 no
C12 . H123 . 1.000 no
C12 . H122 . 1.000 no
C12 . H121 . 1.000 no
O12 . S14 . 1.503(13) yes
S14 . C22 . 1.772(13) yes
S14 . C21 . 1.791(15) yes
C21 . H213 . 1.000 no
C21 . H212 . 1.000 no
C21 . H211 . 1.000 no
C22 . H223 . 1.000 no
C22 . H222 . 1.000 no
C22 . H221 . 1.000 no
O3 . S5 . 1.503(2) yes
S5 . C14 . 1.772(4) yes
S5 . C13 . 1.790(5) yes
C13 . H133 . 1.000 no
C13 . H132 . 1.000 no
C13 . H131 . 1.000 no
C14 . H143 . 1.000 no
C14 . H142 . 1.000 no
C14 . H141 . 1.000 no
O4 . S6 . 1.497(3) yes
S6 . C16 . 1.769(3) yes
S6 . C15 . 1.786(4) yes
C15 . H153 . 1.000 no
C15 . H152 . 1.000 no
C15 . H151 . 1.000 no
C16 . H163 . 1.000 no
C16 . H162 . 1.000 no
C16 . H161 . 1.000 no
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_publ_flag
N5 H1 O2 0.82(4) 1.98(4) 2.775(5) 163(4) yes
N5 H1 O12 0.82(4) 2.25(4) 2.994(18) 153(3) yes
N7 H2 O3 0.81(4) 2.13(4) 2.880(4) 153(4) yes
