#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100235.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_7100235
loop_
_publ_author_name
'Pingyun Feng'
'Xianhui Bu'
'Jingli Xie'
'Nanfeng Zheng'
_publ_section_title
;
One-dimensional Coordination Polymers Containing
Penta-Supertetrahedral Sulfide Clusters Linked by Dipyridyl Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508470a
_journal_year                    2005
_chemical_formula_sum            'C96 H80 N2 S15 Zn8'
_chemical_formula_weight         2265.48
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.606(3)
_cell_length_b                   25.837(5)
_cell_length_c                   26.907(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9773(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.540
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               7100235
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 0.07258(11) 0.19234(4) 0.16275(4) 0.0546(4) Uani 1 1 d . . .
Zn2 Zn 0.12098(7) 0.23538(4) 0.29608(4) 0.0347(3) Uani 1 1 d . . .
Zn3 Zn -0.12199(9) 0.25665(5) 0.19878(4) 0.0504(4) Uani 1 1 d . . .
Zn4 Zn 0.10695(7) 0.32953(4) 0.18630(4) 0.0318(3) Uani 1 1 d . B .
Zn5 Zn -0.12407(7) 0.39067(5) 0.15876(4) 0.0397(3) Uani 1 1 d . . .
Zn6 Zn -0.00731(8) 0.36273(5) 0.29427(4) 0.0459(3) Uani 1 1 d . A .
Zn7 Zn -0.11054(9) 0.23937(7) 0.33810(5) 0.0669(5) Uani 1 1 d . . .
Zn8 Zn 0.26274(8) 0.36208(5) 0.32251(5) 0.0526(4) Uani 1 1 d . B .
S1 S 0.1878(2) 0.25628(10) 0.16901(10) 0.0480(7) Uani 1 1 d . . .
S2 S -0.0852(2) 0.22082(11) 0.12694(10) 0.0586(8) Uani 1 1 d . . .
S3 S 0.0942(2) 0.15884(10) 0.24568(10) 0.0516(7) Uani 1 1 d . . .
S4 S 0.02285(15) 0.29600(8) 0.24171(8) 0.0301(5) Uani 1 1 d . . .
S5 S 0.05574(18) 0.22000(11) 0.36517(10) 0.0476(6) Uani 1 1 d . A .
S6 S 0.27451(16) 0.27032(9) 0.31667(9) 0.0375(5) Uani 1 1 d . . .
S7 S -0.1729(2) 0.20236(16) 0.25469(13) 0.0901(14) Uani 1 1 d . A .
S8 S -0.22521(17) 0.32666(13) 0.17457(10) 0.0529(7) Uani 1 1 d . . .
S9 S -0.04733(19) 0.43252(10) 0.23545(10) 0.0454(6) Uani 1 1 d . . .
S10 S -0.01444(16) 0.36162(10) 0.11539(9) 0.0367(5) Uani 1 1 d . . .
S11 S 0.20988(16) 0.39091(9) 0.23381(10) 0.0404(6) Uani 1 1 d . . .
S12 S -0.1226(2) 0.33176(16) 0.32976(13) 0.0765(11) Uani 1 1 d . A .
S13 S 0.1326(2) 0.37568(11) 0.35791(10) 0.0556(8) Uani 1 1 d . . .
S14 S -0.1826(4) 0.2300(2) 0.40445(19) 0.0711(19) Uani 0.740(14) 1 d P A 1
S14 S -0.1490(11) 0.1879(9) 0.3982(5) 0.081(9) Uani 0.260(14) 1 d P A 2
S15 S 0.3767(3) 0.40973(18) 0.3767(2) 0.127(2) Uani 1 1 d . . .
N2 N -0.2232(6) 0.4339(4) 0.1090(3) 0.058(3) Uani 1 1 d . . .
N1 N 0.0826(8) 0.1371(4) 0.1121(4) 0.074(3) Uiso 1 1 d . . .
C1 C 0.1239(12) 0.0902(7) 0.1255(7) 0.105(5) Uiso 1 1 d . . .
H1 H 0.1628 0.0845 0.1587 0.126 Uiso 1 1 calc R . .
C2 C 0.1066(13) 0.0503(8) 0.0881(8) 0.115(6) Uiso 1 1 d . . .
H2 H 0.1287 0.0171 0.0978 0.138 Uiso 1 1 calc R . .
C3 C 0.0607(13) 0.0594(7) 0.0406(7) 0.104(5) Uiso 1 1 d . . .
C4 C 0.0335(13) 0.1054(7) 0.0258(8) 0.114(6) Uiso 1 1 d . . .
H4 H 0.0032 0.1115 -0.0088 0.137 Uiso 1 1 calc R . .
C5 C 0.0482(12) 0.1461(7) 0.0602(7) 0.105(5) Uiso 1 1 d . . .
H5 H 0.0346 0.1798 0.0482 0.126 Uiso 1 1 calc R . .
C6 C 0.0447(16) 0.0126(9) 0.0021(9) 0.202(17) Uani 1 1 d . . .
H6 H 0.0879 0.0024 -0.0158 0.243 Uiso 1 1 calc R . .
C7 C 0.2155(5) 0.2546(3) 0.1101(3) 0.067(3) Uani 1 1 d G . .
C8 C 0.2699(4) 0.2125(3) 0.1030(4) 0.188(14) Uani 1 1 d G . .
H8 H 0.2897 0.1881 0.1291 0.226 Uiso 1 1 calc R . .
C9 C 0.2948(5) 0.2069(4) 0.0570(4) 0.143(9) Uani 1 1 d G . .
H9 H 0.3312 0.1787 0.0523 0.171 Uiso 1 1 calc R . .
C10 C 0.2652(6) 0.2434(5) 0.0180(3) 0.139(9) Uani 1 1 d G . .
H10 H 0.2819 0.2397 -0.0129 0.167 Uiso 1 1 calc R . .
C11 C 0.2108(6) 0.2855(5) 0.0250(3) 0.175(11) Uani 1 1 d G . .
H11 H 0.1911 0.3099 -0.0011 0.210 Uiso 1 1 calc R . .
C12 C 0.1860(5) 0.2911(3) 0.0710(4) 0.186(14) Uani 1 1 d G . .
H12 H 0.1496 0.3193 0.0757 0.223 Uiso 1 1 calc R . .
C13 C -0.1464(5) 0.1615(3) 0.1096(3) 0.080(4) Uiso 1 1 d G . .
C14 C -0.1181(6) 0.1154(3) 0.1359(4) 0.107(5) Uiso 1 1 d G . .
H14 H -0.0658 0.1149 0.1647 0.129 Uiso 1 1 calc R . .
C15 C -0.1681(7) 0.0701(3) 0.1191(5) 0.173(10) Uiso 1 1 d G . .
H15 H -0.1492 0.0392 0.1367 0.207 Uiso 1 1 calc R . .
C16 C -0.2464(7) 0.0708(4) 0.0760(5) 0.235(15) Uiso 1 1 d G . .
H16 H -0.2798 0.0405 0.0648 0.281 Uiso 1 1 calc R . .
C17 C -0.2746(5) 0.1169(5) 0.0497(4) 0.238(16) Uiso 1 1 d G . .
H17 H -0.3270 0.1174 0.0208 0.286 Uiso 1 1 calc R . .
C18 C -0.2246(4) 0.1623(4) 0.0664(4) 0.141(8) Uiso 1 1 d G . .
H18 H -0.2435 0.1931 0.0488 0.169 Uiso 1 1 calc R . .
C19 C 0.2047(10) 0.1216(4) 0.2556(4) 0.057(3) Uani 1 1 d . . .
C20 C 0.1940(13) 0.0685(4) 0.2646(5) 0.085(5) Uani 1 1 d . . .
H20 H 0.1366 0.0546 0.2670 0.102 Uiso 1 1 calc R . .
C21 C 0.2749(18) 0.0379(6) 0.2696(6) 0.111(7) Uani 1 1 d . . .
H21 H 0.2724 0.0025 0.2749 0.133 Uiso 1 1 calc R . .
C22 C 0.3571(16) 0.0605(7) 0.2665(6) 0.106(6) Uani 1 1 d . . .
H22 H 0.4098 0.0396 0.2685 0.128 Uiso 1 1 calc R . .
C23 C 0.3658(12) 0.1117(5) 0.2609(5) 0.086(5) Uani 1 1 d . . .
H23 H 0.4247 0.1256 0.2613 0.103 Uiso 1 1 calc R . .
C24 C 0.2891(10) 0.1437(5) 0.2545(5) 0.066(3) Uani 1 1 d . . .
H24 H 0.2941 0.1791 0.2495 0.079 Uiso 1 1 calc R . .
C25 C 0.0693(10) 0.1523(5) 0.3711(5) 0.073(4) Uiso 1 1 d . . .
C26 C -0.0115(15) 0.1203(8) 0.3564(8) 0.124(7) Uiso 1 1 d . A .
H26 H -0.0722 0.1345 0.3467 0.149 Uiso 1 1 calc R . .
C27 C 0.002(2) 0.0630(11) 0.3565(10) 0.183(11) Uiso 1 1 d . . .
H27 H -0.0486 0.0400 0.3470 0.219 Uiso 1 1 calc R A .
C28 C 0.0915(18) 0.0474(10) 0.3710(9) 0.144(8) Uiso 1 1 d . A .
H28 H 0.0993 0.0117 0.3706 0.173 Uiso 1 1 calc R . .
C29 C 0.1641(16) 0.0712(8) 0.3845(8) 0.124(7) Uiso 1 1 d . . .
H29 H 0.2228 0.0546 0.3946 0.149 Uiso 1 1 calc R A .
C30 C 0.1561(11) 0.1307(6) 0.3844(6) 0.089(4) Uiso 1 1 d . A .
H30 H 0.2104 0.1513 0.3935 0.106 Uiso 1 1 calc R . .
C31 C 0.3262(2) 0.24553(13) 0.37979(11) 0.052(3) Uani 1 1 d G . .
C32 C 0.3077(2) 0.26845(14) 0.42281(10) 0.083(4) Uani 1 1 d G . .
H32 H 0.2659 0.2962 0.4187 0.099 Uiso 1 1 calc R . .
C33 C 0.3519(2) 0.24984(16) 0.47194(11) 0.110(6) Uani 1 1 d G . .
H33 H 0.3396 0.2652 0.5007 0.132 Uiso 1 1 calc R . .
C34 C 0.4145(2) 0.20832(16) 0.47806(13) 0.128(8) Uani 1 1 d G . .
H34 H 0.4440 0.1959 0.5109 0.154 Uiso 1 1 calc R . .
C35 C 0.4329(2) 0.18540(16) 0.43504(14) 0.175(12) Uani 1 1 d G . .
H35 H 0.4748 0.1576 0.4391 0.210 Uiso 1 1 calc R . .
C36 C 0.3888(2) 0.20400(14) 0.38590(13) 0.133(9) Uani 1 1 d G . .
H36 H 0.4011 0.1887 0.3571 0.159 Uiso 1 1 calc R . .
C37 C -0.2977(2) 0.21272(12) 0.23739(13) 0.100(5) Uiso 1 1 d G . .
C38 C -0.3407(2) 0.24884(13) 0.26206(13) 0.141(8) Uiso 1 1 d G A .
H38 H -0.3036 0.2697 0.2879 0.170 Uiso 1 1 calc R . .
C39 C -0.4391(2) 0.25370(15) 0.24810(14) 0.34(3) Uiso 1 1 d G . .
H39 H -0.4679 0.2779 0.2646 0.407 Uiso 1 1 calc R A .
C40 C -0.4946(2) 0.22245(16) 0.20946(16) 0.185(11) Uiso 1 1 d G A .
H40 H -0.5605 0.2257 0.2001 0.222 Uiso 1 1 calc R . .
C41 C -0.4516(2) 0.18633(15) 0.18479(15) 0.171(10) Uiso 1 1 d G . .
H41 H -0.4887 0.1654 0.1589 0.206 Uiso 1 1 calc R A .
C42 C -0.3532(2) 0.18147(13) 0.19875(14) 0.247(16) Uiso 1 1 d G A .
H42 H -0.3244 0.1573 0.1822 0.297 Uiso 1 1 calc R . .
C43 C -0.30655(19) 0.31038(13) 0.11470(11) 0.059(3) Uani 1 1 d G . .
C44 C -0.2816(2) 0.31197(14) 0.06841(10) 0.076(4) Uani 1 1 d G . .
H44 H -0.2194 0.3196 0.0684 0.091 Uiso 1 1 calc R . .
C45 C -0.3496(2) 0.30211(16) 0.02212(11) 0.105(6) Uani 1 1 d G . .
H45 H -0.3329 0.3032 -0.0089 0.127 Uiso 1 1 calc R . .
C46 C -0.4426(2) 0.29066(17) 0.02211(12) 0.132(9) Uani 1 1 d G . .
H46 H -0.4881 0.2841 -0.0089 0.159 Uiso 1 1 calc R . .
C47 C -0.4676(2) 0.28907(16) 0.06839(13) 0.156(10) Uani 1 1 d G . .
H47 H -0.5298 0.2814 0.0684 0.187 Uiso 1 1 calc R . .
C48 C -0.39954(18) 0.29893(14) 0.11469(12) 0.104(6) Uani 1 1 d G . .
H48 H -0.4162 0.2979 0.1457 0.125 Uiso 1 1 calc R . .
C49 C -0.14215(18) 0.47366(10) 0.24516(12) 0.063(3) Uiso 1 1 d G . .
C50 C -0.1465(2) 0.52431(10) 0.22724(13) 0.088(4) Uiso 1 1 d G . .
H50 H -0.1024 0.5359 0.2105 0.106 Uiso 1 1 calc R . .
C51 C -0.2166(2) 0.55758(11) 0.23436(15) 0.114(6) Uiso 1 1 d G . .
H51 H -0.2195 0.5915 0.2224 0.136 Uiso 1 1 calc R . .
C52 C -0.2824(2) 0.54021(12) 0.25940(16) 0.180(10) Uiso 1 1 d G . .
H52 H -0.3294 0.5625 0.2642 0.216 Uiso 1 1 calc R . .
C53 C -0.2781(2) 0.48956(12) 0.27733(14) 0.219(14) Uiso 1 1 d G . .
H53 H -0.3222 0.4779 0.2941 0.262 Uiso 1 1 calc R . .
C54 C -0.20799(18) 0.45629(11) 0.27021(12) 0.122(6) Uiso 1 1 d G . .
H54 H -0.2051 0.4224 0.2822 0.146 Uiso 1 1 calc R . .
C55 C 0.0331(2) 0.41666(13) 0.09236(10) 0.041(2) Uani 1 1 d G . .
C56 C 0.0454(2) 0.46403(12) 0.11780(11) 0.055(3) Uani 1 1 d G . .
H56 H 0.0284 0.4678 0.1485 0.066 Uiso 1 1 calc R . .
C57 C 0.0830(2) 0.50575(13) 0.09734(12) 0.076(4) Uani 1 1 d G . .
H57 H 0.0913 0.5374 0.1144 0.091 Uiso 1 1 calc R . .
C58 C 0.1084(2) 0.50010(15) 0.05146(12) 0.099(6) Uani 1 1 d G . .
H58 H 0.1337 0.5280 0.0378 0.118 Uiso 1 1 calc R . .
C59 C 0.0961(3) 0.45273(16) 0.02602(11) 0.092(5) Uani 1 1 d G . .
H59 H 0.1131 0.4489 -0.0047 0.110 Uiso 1 1 calc R . .
C60 C 0.0585(2) 0.41101(15) 0.04647(10) 0.067(3) Uani 1 1 d G . .
H60 H 0.0502 0.3793 0.0294 0.081 Uiso 1 1 calc R . .
C61 C 0.30868(17) 0.39317(14) 0.21033(11) 0.118(3) Uiso 0.608(11) 1 d PG B 3
C62 C 0.39958(17) 0.39469(15) 0.24400(12) 0.118(3) Uiso 0.608(11) 1 d PG B 3
H62 H 0.4077 0.3923 0.2794 0.142 Uiso 0.608(11) 1 calc PR B 3
C63 C 0.47830(18) 0.39981(17) 0.22472(14) 0.118(3) Uiso 0.608(11) 1 d PG B 3
H63 H 0.5391 0.4008 0.2473 0.142 Uiso 0.608(11) 1 calc PR B 3
C64 C 0.4661(2) 0.40340(18) 0.17178(14) 0.118(3) Uiso 0.608(11) 1 d PG B 3
H64 H 0.5188 0.4068 0.1589 0.142 Uiso 0.608(11) 1 calc PR B 3
C65 C 0.3752(2) 0.40188(17) 0.13811(13) 0.118(3) Uiso 0.608(11) 1 d PG B 3
H65 H 0.3671 0.4043 0.1027 0.142 Uiso 0.608(11) 1 calc PR B 3
C66 C 0.29651(19) 0.39677(15) 0.15738(12) 0.118(3) Uiso 0.608(11) 1 d PG B 3
H66 H 0.2357 0.3957 0.1349 0.142 Uiso 0.608(11) 1 calc PR B 3
C61B C 0.29972(17) 0.39156(14) 0.20178(11) 0.118(3) Uiso 0.392(11) 1 d PG B 4
C62B C 0.38047(17) 0.36356(15) 0.22657(12) 0.118(3) Uiso 0.392(11) 1 d PG B 4
H62B H 0.3918 0.3552 0.2613 0.142 Uiso 0.392(11) 1 calc PR B 4
C63B C 0.44429(19) 0.34811(17) 0.19942(13) 0.118(3) Uiso 0.392(11) 1 d PG B 4
H63B H 0.4983 0.3294 0.2160 0.142 Uiso 0.392(11) 1 calc PR B 4
C64B C 0.4274(2) 0.36066(18) 0.14748(14) 0.118(3) Uiso 0.392(11) 1 d PG B 4
H64B H 0.4701 0.3503 0.1293 0.142 Uiso 0.392(11) 1 calc PR B 4
C65B C 0.3466(2) 0.38865(17) 0.12269(13) 0.118(3) Uiso 0.392(11) 1 d PG B 4
H65B H 0.3353 0.3970 0.0879 0.142 Uiso 0.392(11) 1 calc PR B 4
C66B C 0.28280(19) 0.40410(15) 0.14984(11) 0.118(3) Uiso 0.392(11) 1 d PG B 4
H66B H 0.2288 0.4228 0.1333 0.142 Uiso 0.392(11) 1 calc PR B 4
C67 C -0.0811(2) 0.36523(12) 0.39408(10) 0.095(5) Uiso 1 1 d G . .
C68 C -0.0451(2) 0.33326(14) 0.43643(9) 0.098(5) Uiso 1 1 d G A .
H68 H -0.0377 0.2980 0.4316 0.117 Uiso 1 1 calc R . .
C69 C -0.0201(3) 0.35395(15) 0.48598(10) 0.134(7) Uiso 1 1 d G . .
H69 H 0.0040 0.3326 0.5143 0.161 Uiso 1 1 calc R A .
C70 C -0.0312(3) 0.40662(16) 0.49317(10) 0.164(9) Uiso 1 1 d G A .
H70 H -0.0145 0.4205 0.5263 0.196 Uiso 1 1 calc R . .
C71 C -0.0672(2) 0.43859(14) 0.45082(11) 0.155(9) Uiso 1 1 d G . .
H71 H -0.0746 0.4738 0.4556 0.186 Uiso 1 1 calc R A .
C72 C -0.0922(2) 0.41789(13) 0.40128(11) 0.105(5) Uiso 1 1 d G A .
H72 H -0.1163 0.4393 0.3729 0.126 Uiso 1 1 calc R . .
C73 C 0.1362(2) 0.44005(11) 0.37644(10) 0.086(4) Uiso 1 1 d G B .
C74 C 0.1286(2) 0.48128(11) 0.34238(11) 0.078(4) Uiso 1 1 d G . .
H74 H 0.1210 0.4751 0.3075 0.094 Uiso 1 1 calc R B .
C75 C 0.1322(2) 0.53182(11) 0.36051(13) 0.132(7) Uiso 1 1 d G B .
H75 H 0.1271 0.5594 0.3377 0.158 Uiso 1 1 calc R . .
C76 C 0.1435(3) 0.54113(12) 0.41271(13) 0.252(17) Uiso 1 1 d G . .
H76 H 0.1459 0.5750 0.4248 0.302 Uiso 1 1 calc R B .
C77 C 0.1511(3) 0.49990(13) 0.44678(12) 0.43(3) Uiso 1 1 d G B .
H77 H 0.1587 0.5061 0.4817 0.511 Uiso 1 1 calc R . .
C78 C 0.1475(2) 0.44936(13) 0.42864(10) 0.233(15) Uiso 1 1 d G . .
H78 H 0.1526 0.4218 0.4514 0.279 Uiso 1 1 calc R B .
C79 C -0.2444(3) 0.16931(15) 0.39494(14) 0.068(3) Uiso 1 1 d G . .
C80 C -0.3401(3) 0.16563(16) 0.36839(15) 0.125(7) Uiso 1 1 d G A .
H80 H -0.3714 0.1939 0.3501 0.150 Uiso 1 1 calc R . .
C81 C -0.3890(3) 0.11963(17) 0.36922(17) 0.124(7) Uiso 1 1 d G . .
H81 H -0.4531 0.1172 0.3515 0.148 Uiso 1 1 calc R A .
C82 C -0.3422(3) 0.07731(17) 0.39659(18) 0.131(7) Uiso 1 1 d G A .
H82 H -0.3749 0.0465 0.3971 0.158 Uiso 1 1 calc R . .
C83 C -0.2465(3) 0.08099(16) 0.42315(17) 0.151(8) Uiso 1 1 d G . .
H83 H -0.2152 0.0527 0.4415 0.181 Uiso 1 1 calc R A .
C84 C -0.1976(3) 0.12699(15) 0.42233(15) 0.153(9) Uiso 1 1 d G A .
H84 H -0.1335 0.1295 0.4401 0.183 Uiso 1 1 calc R . .
C85 C 0.47180(17) 0.38460(16) 0.37551(12) 0.127(7) Uiso 1 1 d G B .
C86 C 0.53216(17) 0.42376(17) 0.36829(14) 0.28(2) Uiso 1 1 d G . .
H86 H 0.5084 0.4569 0.3592 0.341 Uiso 1 1 calc R B .
C87 C 0.62806(17) 0.41348(19) 0.37461(16) 0.258(17) Uiso 1 1 d G B .
H87 H 0.6684 0.4397 0.3698 0.309 Uiso 1 1 calc R . .
C88 C 0.66359(16) 0.3640(2) 0.38816(16) 0.152(9) Uiso 1 1 d G . .
H88 H 0.7277 0.3571 0.3924 0.182 Uiso 1 1 calc R B .
C89 C 0.60322(17) 0.32485(19) 0.39539(15) 0.164(9) Uiso 1 1 d G B .
H89 H 0.6270 0.2918 0.4044 0.197 Uiso 1 1 calc R . .
C90 C 0.50733(17) 0.33515(17) 0.38906(13) 0.112(6) Uiso 1 1 d G . .
H90 H 0.4669 0.3089 0.3939 0.135 Uiso 1 1 calc R B .
C91 C -0.3030(8) 0.4444(6) 0.1238(5) 0.080(4) Uani 1 1 d . . .
H91 H -0.3027 0.4398 0.1581 0.096 Uiso 1 1 calc R . .
C92 C -0.3844(10) 0.4618(8) 0.0887(6) 0.112(7) Uani 1 1 d . . .
H92 H -0.4353 0.4732 0.1004 0.135 Uiso 1 1 calc R . .
C93 C -0.3916(13) 0.4625(10) 0.0381(7) 0.142(9) Uani 1 1 d . . .
C94 C -0.3131(11) 0.4527(8) 0.0233(5) 0.110(6) Uani 1 1 d . . .
H94 H -0.3134 0.4571 -0.0111 0.132 Uiso 1 1 calc R . .
C95 C -0.2316(9) 0.4359(6) 0.0589(5) 0.078(4) Uani 1 1 d . . .
H95 H -0.1802 0.4256 0.0472 0.094 Uiso 1 1 calc R . .
C96 C -0.5041(18) 0.4755(7) -0.0002(9) 0.148(9) Uani 1 1 d . . .
H96 H -0.5545 0.4539 -0.0159 0.178 Uiso 1 1 calc R . .
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 N1 2.007(11) . ?
Zn1 S1 2.331(3) . ?
Zn1 S3 2.334(3) . ?
Zn1 S2 2.361(4) . ?
Zn2 S6 2.340(3) . ?
Zn2 S5 2.342(3) . ?
Zn2 S4 2.347(2) . ?
Zn2 S3 2.370(3) . ?
Zn3 S7 2.321(3) . ?
Zn3 S8 2.332(3) . ?
Zn3 S2 2.334(4) . ?
Zn3 S4 2.349(2) . ?
Zn4 S11 2.316(3) . ?
Zn4 S4 2.340(2) . ?
Zn4 S1 2.343(3) . ?
Zn4 S10 2.374(3) . ?
Zn5 N2 2.020(8) . ?
Zn5 S9 2.330(3) . ?
Zn5 S8 2.332(3) . ?
Zn5 S10 2.346(3) . ?
Zn6 S12 2.293(4) . ?
Zn6 S13 2.307(3) . ?
Zn6 S4 2.346(2) . ?
Zn6 S9 2.366(3) . ?
Zn7 S14 2.279(13) . ?
Zn7 S14 2.318(5) . ?
Zn7 S7 2.381(4) . ?
Zn7 S5 2.392(3) . ?
Zn7 S12 2.400(4) . ?
Zn8 S15 2.256(4) . ?
Zn8 S13 2.372(4) . ?
Zn8 S6 2.385(3) . ?
Zn8 S11 2.418(3) . ?
S1 C7 1.741(7) . ?
S2 C13 1.771(8) . ?
S3 C19 1.835(13) . ?
S5 C25 1.762(14) . ?
S6 C31 1.780(3) . ?
S7 C37 1.775(5) . ?
S8 C43 1.773(3) . ?
S9 C49 1.820(4) . ?
S10 C55 1.767(4) . ?
S11 C61 1.726(4) . ?
S11 C61B 1.755(4) . ?
S12 C67 1.882(5) . ?
S13 C73 1.733(4) . ?
S14 C79 1.793(6) . ?
S14 C79 1.454(13) . ?
S15 C85 1.542(7) . ?
N2 C95 1.321(14) . ?
N2 C91 1.356(15) . ?
N1 C1 1.356(19) . ?
N1 C5 1.370(19) . ?
C1 C2 1.42(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.29(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.28(2) . ?
C3 C6 1.57(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C6 1.44(6) 3 ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.3900 . ?
C13 C14 1.3901 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.366(18) . ?
C19 C20 1.410(15) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(17) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.342(19) . ?
C25 C26 1.41(2) . ?
C26 C27 1.49(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.32(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.19(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.54(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3901 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.3899 . ?
C43 C48 1.3901 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3901 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3899 . ?
C51 H51 0.9300 . ?
C52 C53 1.3901 . ?
C52 H52 0.9300 . ?
C53 C54 1.3899 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3901 . ?
C56 H56 0.9300 . ?
C57 C58 1.3898 . ?
C57 H57 0.9300 . ?
C58 C59 1.3901 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 C66 1.3901 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3901 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9300 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9300 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9300 . ?
C65B C66B 1.3899 . ?
C65B H65B 0.9300 . ?
C66B H66B 0.9300 . ?
C67 C72 1.3899 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 C70 1.3901 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 H70 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.3900 . ?
C73 C78 1.3901 . ?
C74 C75 1.3899 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 C78 1.3900 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 C84 1.3901 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3899 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.3899 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3901 . ?
C87 H87 0.9300 . ?
C88 C89 1.3900 . ?
C88 H88 0.9300 . ?
C89 C90 1.3900 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C92 1.378(18) . ?
C91 H91 0.9300 . ?
C92 C93 1.34(2) . ?
C92 H92 0.9300 . ?
C93 C94 1.34(2) . ?
C93 C96 1.72(2) . ?
C94 C95 1.380(17) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 C96 1.27(4) 3_465 ?
C96 H96 0.9300 . ?
