#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101089.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_4101089
loop_
_publ_author_name
'Wang, Changsheng'
'Pålsson, Lars-Olof'
'Batsanov, Andrei S.'
'Bryce, Martin R.'
_publ_section_title
;
Molecular wires comprising π-extended ethynyl- and
butadiynyl-2,5-diphenyl-1,3,4-oxadiazole derivatives:
synthesis, redox, structural and optoelectronic properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0577600
_journal_year                    2006
_chemical_formula_moiety         'C66 H62 N4 O4 S2,3(C H Cl3)'
_chemical_formula_sum            'C69 H65 Cl9 N4 O4 S2'
_chemical_formula_weight         1397.42
_chemical_melting_point          567.6(6)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.61(1)
_cell_angle_beta                 94.59(1)
_cell_angle_gamma                95.14(1)
_cell_formula_units_Z            2
_cell_length_a                   11.559(3)
_cell_length_b                   13.703(4)
_cell_length_c                   22.000(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3322.9(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.397
_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:

'_chemical_melting_point' value '293.9--295.0\% C' was changed to
'567.6(6)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4101089
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_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
S1 S 0.27711(6) 0.59664(5) 0.81841(3) 0.02511(16) Uani 1 1 d . . .
S2 S 0.25391(6) 0.38285(5) 0.74885(3) 0.02503(16) Uani 1 1 d . . .
O1 O 0.52644(18) 1.41534(14) 1.05441(9) 0.0307(5) Uani 1 1 d . . .
O2 O 0.44345(15) -0.40996(13) 0.45296(8) 0.0231(4) Uani 1 1 d . . .
O3 O 0.2556(2) 1.7769(3) 1.19951(16) 0.0703(9) Uani 1 1 d . A .
O4 O 0.6113(2) -0.81861(17) 0.28970(11) 0.0521(7) Uani 1 1 d . . .
N1 N 0.7093(2) 1.44760(18) 1.03592(11) 0.0332(6) Uani 1 1 d . . .
N2 N 0.6706(2) 1.53913(18) 1.06913(11) 0.0314(6) Uani 1 1 d . . .
N3 N 0.2575(2) -0.40003(17) 0.46751(11) 0.0277(5) Uani 1 1 d . . .
N4 N 0.2698(2) -0.50059(17) 0.43267(11) 0.0271(5) Uani 1 1 d . . .
C1 C 0.5380(2) 0.6957(2) 0.82178(12) 0.0242(6) Uani 1 1 d . . .
H1 H 0.4658 0.7141 0.8363 0.029 Uiso 1 1 d R . .
C2 C 0.6374(3) 0.7669(2) 0.83781(13) 0.0282(6) Uani 1 1 d . . .
C3 C 0.7449(3) 0.7398(2) 0.81733(14) 0.0317(7) Uani 1 1 d . . .
H3 H 0.8120 0.7886 0.8290 0.038 Uiso 1 1 d R . .
C4 C 0.7538(3) 0.6428(2) 0.78056(14) 0.0296(6) Uani 1 1 d . . .
H4 H 0.8266 0.6247 0.7668 0.036 Uiso 1 1 d R . .
C5 C 0.7193(2) 0.4059(2) 0.69325(13) 0.0277(6) Uani 1 1 d . . .
H5 H 0.7978 0.4335 0.6944 0.033 Uiso 1 1 d R . .
C6 C 0.6828(2) 0.3058(2) 0.66042(13) 0.0285(6) Uani 1 1 d . . .
H6 H 0.7366 0.2646 0.6387 0.034 Uiso 1 1 d R . .
C7 C 0.5670(2) 0.2643(2) 0.65858(12) 0.0246(6) Uani 1 1 d . . .
C8 C 0.4863(2) 0.3250(2) 0.68985(12) 0.0235(6) Uani 1 1 d . . .
H8 H 0.4077 0.2969 0.6882 0.028 Uiso 1 1 d R . .
C9 C 0.4598(2) 0.50690(19) 0.76124(12) 0.0205(5) Uani 1 1 d . . .
C10 C 0.5461(2) 0.5972(2) 0.78460(12) 0.0214(6) Uani 1 1 d . . .
C11 C 0.6549(2) 0.5712(2) 0.76351(13) 0.0235(6) Uani 1 1 d . . .
C12 C 0.6395(2) 0.4661(2) 0.72535(12) 0.0239(6) Uani 1 1 d . . .
C13 C 0.5221(2) 0.4259(2) 0.72338(12) 0.0213(6) Uani 1 1 d . . .
C14 C 0.3464(2) 0.49735(19) 0.77389(12) 0.0216(6) Uani 1 1 d . . .
C15 C 0.1440(2) 0.5245(2) 0.81910(14) 0.0286(6) Uani 1 1 d . . .
C16 C 0.1329(2) 0.4263(2) 0.78645(14) 0.0268(6) Uani 1 1 d . . .
C17 C 0.0561(3) 0.5811(2) 0.85730(16) 0.0400(8) Uani 1 1 d . . .
H171 H -0.0138 0.5341 0.8554 0.058(6) Uiso 1 1 d R . .
H172 H 0.0350 0.6367 0.8400 0.058(6) Uiso 1 1 d R . .
H173 H 0.0901 0.6092 0.9014 0.058(6) Uiso 1 1 d R . .
C18 C 0.0290(3) 0.3477(2) 0.77687(17) 0.0383(8) Uani 1 1 d . . .
H181 H -0.0276 0.3748 0.8059 0.110(10) Uiso 1 1 d R . .
H182 H 0.0543 0.2862 0.7857 0.110(10) Uiso 1 1 d R . .
H183 H -0.0073 0.3309 0.7331 0.110(10) Uiso 1 1 d R . .
C19 C 0.6284(3) 0.8704(2) 0.87448(14) 0.0307(7) Uani 1 1 d . . .
C20 C 0.6213(3) 0.9565(2) 0.90250(14) 0.0345(7) Uani 1 1 d . . .
C21 C 0.6186(3) 1.0626(2) 0.93479(13) 0.0323(7) Uani 1 1 d . . .
C22 C 0.7166(3) 1.1323(2) 0.93888(14) 0.0368(7) Uani 1 1 d . . .
H22 H 0.7840 1.1092 0.9205 0.044 Uiso 1 1 d R . .
C23 C 0.7165(3) 1.2336(2) 0.96961(14) 0.0363(7) Uani 1 1 d . . .
H23 H 0.7837 1.2801 0.9718 0.044 Uiso 1 1 d R . .
C24 C 0.6184(3) 1.2689(2) 0.99720(13) 0.0322(7) Uani 1 1 d . . .
C25 C 0.5194(3) 1.2007(2) 0.99333(14) 0.0347(7) Uani 1 1 d . . .
H25 H 0.4516 1.2239 1.0113 0.042 Uiso 1 1 d R . .
C26 C 0.5197(3) 1.0989(2) 0.96221(14) 0.0342(7) Uani 1 1 d . . .
H26 H 0.4523 1.0524 0.9594 0.041 Uiso 1 1 d R . .
C27 C 0.6228(3) 1.3778(2) 1.02867(13) 0.0297(7) Uani 1 1 d . . .
C28 C 0.5637(3) 1.5169(2) 1.07906(13) 0.0288(6) Uani 1 1 d . . .
C29 C 0.4843(3) 1.5850(2) 1.11082(13) 0.0291(6) Uani 1 1 d . . .
C30 C 0.5254(3) 1.6871(2) 1.13998(13) 0.0291(6) Uani 1 1 d . . .
H30 H 0.6044 1.7109 1.1385 0.035 Uiso 1 1 d R . .
C31 C 0.4523(3) 1.7536(3) 1.17066(15) 0.0358(7) Uani 1 1 d . . .
H31 H 0.4811 1.8227 1.1910 0.043 Uiso 1 1 d R . .
C32 C 0.3363(3) 1.7180(3) 1.17153(17) 0.0478(10) Uani 1 1 d . . .
C33 C 0.2946(3) 1.6169(3) 1.14282(19) 0.0524(11) Uani 1 1 d . . .
H33 H 0.2151 1.5934 1.1434 0.063 Uiso 1 1 d R . .
C34 C 0.3678(3) 1.5504(3) 1.11296(16) 0.0429(8) Uani 1 1 d . . .
H34 H 0.3395 1.4810 1.0936 0.051 Uiso 1 1 d R . .
C35 C 0.2913(4) 1.8760(5) 1.2368(2) 0.0799(16) Uani 1 1 d D . .
H351 H 0.3347 1.9146 1.2190 0.104 Uiso 1 1 d R A .
H352 H 0.3579 1.8802 1.2691 0.104 Uiso 1 1 d R . .
C36A C 0.1695(5) 1.8915(5) 1.2616(3) 0.0266(13) Uani 0.50 1 d PD A 1
H36A H 0.1363 1.8284 1.2717 0.032 Uiso 0.50 1 d PR A 1
C37A C 0.1978(13) 1.9732(11) 1.3213(6) 0.061(5) Uani 0.50 1 d PD A 1
H371 H 0.2329 2.0358 1.3123 0.080 Uiso 0.50 1 d PR A 1
H372 H 0.2540 1.9534 1.3510 0.080 Uiso 0.50 1 d PR A 1
C38A C 0.0840(6) 1.9965(6) 1.3525(3) 0.0397(17) Uani 0.50 1 d PD A 1
H381 H 0.0353 2.0278 1.3255 0.052 Uiso 0.50 1 d PR A 1
H382 H 0.0419 1.9295 1.3509 0.052 Uiso 0.50 1 d PR A 1
C39A C 0.0972(7) 2.0584(7) 1.4203(4) 0.058(3) Uiso 0.50 1 d PD A 1
H391 H 0.1390 2.1259 1.4227 0.075 Uiso 0.50 1 d PR A 1
H392 H 0.1434 2.0270 1.4482 0.075 Uiso 0.50 1 d PR A 1
C36B C 0.2375(14) 1.9753(9) 1.2637(6) 0.035(4) Uiso 0.20 1 d PD A 2
H36B H 0.2993 2.0344 1.2814 0.042 Uiso 0.20 1 d PR A 2
C37B C 0.183(4) 1.953(2) 1.3201(17) 0.052(10) Uiso 0.20 1 d PD A 2
H373 H 0.2398 1.9294 1.3475 0.068 Uiso 0.20 1 d PR A 2
H374 H 0.1214 1.8960 1.3002 0.068 Uiso 0.20 1 d PR A 2
C38B C 0.1223(14) 2.0407(12) 1.3596(8) 0.028(4) Uiso 0.20 1 d PD A 2
H383 H 0.1829 2.0962 1.3838 0.036 Uiso 0.20 1 d PR A 2
H384 H 0.0677 2.0680 1.3330 0.036 Uiso 0.20 1 d PR A 2
C39B C 0.0565(8) 1.9858(7) 1.4022(5) 0.030(2) Uiso 0.30 1 d PD A 2
H393 H 0.1126 1.9697 1.4335 0.040 Uiso 0.30 1 d PR A 2
H394 H 0.0078 1.9221 1.3776 0.040 Uiso 0.30 1 d PR A 2
C36C C 0.2034(8) 1.9404(8) 1.2777(4) 0.021(2) Uiso 0.30 1 d PD A 3
H36C H 0.2411 2.0120 1.2965 0.025 Uiso 0.30 1 d PR A 3
C37C C 0.1691(8) 1.8953(8) 1.3310(4) 0.031(2) Uiso 0.30 1 d PD A 3
H375 H 0.2392 1.9038 1.3617 0.040 Uiso 0.30 1 d PR A 3
H376 H 0.1485 1.8211 1.3116 0.040 Uiso 0.30 1 d PR A 3
C38C C 0.0696(8) 1.9357(7) 1.3699(5) 0.034(2) Uiso 0.30 1 d PD A 3
H38A H -0.0047 1.9171 1.3416 0.044 Uiso 0.30 1 calc PR A 3
H38B H 0.0630 1.9007 1.4036 0.044 Uiso 0.30 1 calc PR A 3
C39C C 0.0843(11) 2.0503(9) 1.4007(8) 0.024(4) Uiso 0.20 1 d PD A 3
H39A H 0.0876 2.0878 1.3681 0.031 Uiso 0.20 1 calc PR A 3
H39B H 0.1569 2.0713 1.4303 0.031 Uiso 0.20 1 calc PR A 3
C40 C -0.0244(3) 2.0718(4) 1.4369(2) 0.0699(13) Uani 1 1 d D . .
H401 H -0.0237 2.1375 1.4666 0.105 Uiso 1 1 d R A .
H402 H -0.0755 2.0674 1.3995 0.105 Uiso 1 1 d R . .
H403 H -0.0515 2.0199 1.4559 0.105 Uiso 1 1 d R . .
C41A C 0.0861(6) 1.9178(5) 1.2122(4) 0.0291(15) Uani 0.50 1 d PD A 1
H411 H 0.0765 1.8588 1.1739 0.038 Uiso 0.50 1 d PR A 1
H412 H 0.0103 1.9225 1.2302 0.038 Uiso 0.50 1 d PR A 1
C42A C 0.1173(4) 2.0206(4) 1.1981(2) 0.0481(12) Uani 0.80 1 d PD A 1
H421 H 0.1926 2.0168 1.1829 0.072 Uiso 0.80 1 d PR A 1
H422 H 0.0654 2.0247 1.1629 0.072 Uiso 0.80 1 d PR A 1
H423 H 0.1202 2.0794 1.2338 0.072 Uiso 0.80 1 d PR A 1
C41B C 0.1569(14) 2.0061(12) 1.2147(8) 0.039(5) Uiso 0.20 1 d PD A 2
H413 H 0.1189 2.0665 1.2355 0.051 Uiso 0.20 1 d PR A 2
H414 H 0.2059 2.0245 1.1836 0.051 Uiso 0.20 1 d PR A 2
C42B C 0.0641(14) 1.9182(12) 1.1804(9) 0.040(4) Uiso 0.20 1 d PD A 2
H424 H 0.0149 1.9378 1.1483 0.059 Uiso 0.20 1 d PR A 2
H425 H 0.0156 1.9008 1.2114 0.059 Uiso 0.20 1 d PR A 2
H426 H 0.1024 1.8589 1.1597 0.059 Uiso 0.20 1 d PR A 2
C41C C 0.0950(10) 1.9451(9) 1.2353(5) 0.033(4) Uiso 0.30 1 d PD A 3
H415 H 0.0389 1.9842 1.2578 0.049 Uiso 0.30 1 d PR A 3
H416 H 0.0604 1.8760 1.2166 0.049 Uiso 0.30 1 d PR A 3
C43 C 0.5298(2) 0.1586(2) 0.62572(13) 0.0263(6) Uani 1 1 d . . .
C44 C 0.5005(2) 0.0704(2) 0.60008(13) 0.0261(6) Uani 1 1 d . . .
C45 C 0.4657(2) -0.0357(2) 0.56934(12) 0.0250(6) Uani 1 1 d . . .
C46 C 0.5487(2) -0.1024(2) 0.55006(14) 0.0285(6) Uani 1 1 d . . .
H46 H 0.6292 -0.0773 0.5572 0.034 Uiso 1 1 d R . .
C47 C 0.5148(2) -0.2047(2) 0.52059(13) 0.0260(6) Uani 1 1 d . . .
H47 H 0.5720 -0.2491 0.5075 0.031 Uiso 1 1 d R . .
C48 C 0.3972(2) -0.2429(2) 0.51018(12) 0.0238(6) Uani 1 1 d . . .
C49 C 0.3140(3) -0.1772(2) 0.52918(16) 0.0380(8) Uani 1 1 d . . .
H49 H 0.2337 -0.2028 0.5225 0.046 Uiso 1 1 d R . .
C50 C 0.3478(3) -0.0753(2) 0.55804(16) 0.0413(8) Uani 1 1 d . . .
H50 H 0.2903 -0.0311 0.5708 0.050 Uiso 1 1 d R . .
C51 C 0.3605(2) -0.3505(2) 0.47783(12) 0.0223(6) Uani 1 1 d . . .
C52 C 0.3797(2) -0.5024(2) 0.42519(12) 0.0235(6) Uani 1 1 d . . .
C53 C 0.4407(2) -0.5853(2) 0.39146(12) 0.0228(6) Uani 1 1 d . . .
C54 C 0.5604(2) -0.5713(2) 0.38822(13) 0.0258(6) Uani 1 1 d . B .
H54 H 0.6032 -0.5072 0.4094 0.031 Uiso 1 1 d R . .
C55 C 0.6176(3) -0.6491(2) 0.35434(13) 0.0293(6) Uani 1 1 d . . .
H55 H 0.6992 -0.6384 0.3524 0.035 Uiso 1 1 d R B .
C56 C 0.5549(3) -0.7429(2) 0.32319(13) 0.0292(6) Uani 1 1 d . B .
C57 C 0.4347(3) -0.7583(2) 0.32590(14) 0.0325(7) Uani 1 1 d . . .
H57 H 0.3922 -0.8224 0.3044 0.039 Uiso 1 1 d R B .
C58 C 0.3784(3) -0.6805(2) 0.35987(14) 0.0299(6) Uani 1 1 d . B .
H58 H 0.2967 -0.6912 0.3617 0.036 Uiso 1 1 d R . .
C59A C 0.7173(6) -0.8224(5) 0.2897(3) 0.0361(14) Uiso 0.50 1 d P B 1
H591 H 0.7531 -0.8070 0.3341 0.047 Uiso 0.50 1 d PR B 1
H592 H 0.7518 -0.7700 0.2711 0.047 Uiso 0.50 1 d PR B 1
C60A C 0.7444(6) -0.9258(5) 0.2530(3) 0.0396(15) Uiso 0.50 1 d P B 1
H60A H 0.8303 -0.9268 0.2616 0.051 Uiso 0.50 1 d PR B 1
C61A C 0.7208(6) -0.8896(6) 0.1790(3) 0.0369(15) Uiso 0.50 1 d P B 1
H611 H 0.6366 -0.9035 0.1638 0.048 Uiso 0.50 1 d PR B 1
H612 H 0.7434 -0.8154 0.1879 0.048 Uiso 0.50 1 d PR B 1
C62A C 0.7888(6) -0.9461(5) 0.1269(3) 0.0338(14) Uiso 0.50 1 d PD B 1
H621 H 0.7344 -0.9959 0.0936 0.044 Uiso 0.50 1 d PR B 1
H622 H 0.8448 -0.9841 0.1448 0.044 Uiso 0.50 1 d PR B 1
C63A C 0.8556(9) -0.8727(7) 0.0978(4) 0.058(2) Uiso 0.50 1 d PD B 1
H631 H 0.9135 -0.8256 0.1304 0.076 Uiso 0.50 1 d PR B 1
H632 H 0.8004 -0.8319 0.0820 0.076 Uiso 0.50 1 d PR B 1
C64A C 0.9189(8) -0.9336(7) 0.0409(4) 0.068(2) Uiso 0.50 1 d PD B 1
H641 H 0.9610 -0.8852 0.0226 0.101 Uiso 0.50 1 d PR B 1
H642 H 0.8613 -0.9795 0.0084 0.101 Uiso 0.50 1 d PR B 1
H643 H 0.9742 -0.9734 0.0568 0.101 Uiso 0.50 1 d PR B 1
C65A C 0.6852(7) -1.0089(5) 0.2762(3) 0.0462(17) Uiso 0.50 1 d P B 1
H651 H 0.6797 -0.9803 0.3220 0.060 Uiso 0.50 1 d PR B 1
H652 H 0.6045 -1.0255 0.2549 0.060 Uiso 0.50 1 d PR B 1
C59B C 0.5741(5) -0.9098(4) 0.2553(3) 0.0295(13) Uiso 0.50 1 d P B 2
H593 H 0.5066 -0.9072 0.2255 0.038 Uiso 0.50 1 d PR B 2
H594 H 0.5474 -0.9513 0.2830 0.038 Uiso 0.50 1 d PR B 2
C60B C 0.6682(5) -0.9601(4) 0.2179(3) 0.0252(12) Uiso 0.50 1 d P B 2
H60B H 0.6262 -1.0282 0.1940 0.033 Uiso 0.50 1 d PR B 2
C61B C 0.7188(7) -0.9401(7) 0.1832(4) 0.057(2) Uiso 0.50 1 d P B 2
H613 H 0.6560 -0.9132 0.1616 0.075 Uiso 0.50 1 d PR B 2
H614 H 0.7191 -1.0102 0.1556 0.075 Uiso 0.50 1 d PR B 2
C62B C 0.8226(9) -0.8901(8) 0.1571(4) 0.074(3) Uiso 0.50 1 d PD B 2
H623 H 0.8291 -0.8155 0.1763 0.096 Uiso 0.50 1 d PR B 2
H624 H 0.8951 -0.9141 0.1716 0.096 Uiso 0.50 1 d PR B 2
C63B C 0.8169(9) -0.9083(9) 0.0875(4) 0.077(3) Uiso 0.50 1 d PD B 2
H633 H 0.7947 -0.9821 0.0679 0.100 Uiso 0.50 1 d PR B 2
H634 H 0.7539 -0.8723 0.0738 0.100 Uiso 0.50 1 d PR B 2
C64B C 0.9266(8) -0.8790(7) 0.0624(5) 0.064(2) Uiso 0.50 1 d PD B 2
H644 H 0.9139 -0.8953 0.0161 0.096 Uiso 0.50 1 d PR B 2
H645 H 0.9894 -0.9156 0.0746 0.096 Uiso 0.50 1 d PR B 2
H646 H 0.9482 -0.8056 0.0803 0.096 Uiso 0.50 1 d PR B 2
C65B C 0.7636(5) -0.9891(4) 0.2610(3) 0.0278(12) Uiso 0.50 1 d P B 2
H653 H 0.7730 -0.9389 0.3033 0.036 Uiso 0.50 1 d PR B 2
H654 H 0.8389 -0.9857 0.2428 0.036 Uiso 0.50 1 d PR B 2
C66 C 0.7331(4) -1.0973(3) 0.2697(2) 0.0619(11) Uani 1 1 d . . .
H661 H 0.7945 -1.1118 0.2967 0.093 Uiso 0.50 1 d PR B 1
H662 H 0.6612 -1.1002 0.2883 0.093 Uiso 0.50 1 d PR B 1
H663 H 0.7252 -1.1467 0.2290 0.093 Uiso 0.50 1 d PR B 1
H664 H 0.6857 -1.1423 0.2867 0.093 Uiso 0.50 1 d PR B 2
H665 H 0.7372 -1.1286 0.2255 0.093 Uiso 0.50 1 d PR B 2
H666 H 0.8102 -1.0837 0.2918 0.093 Uiso 0.50 1 d PR B 2
Cl1 Cl -0.08173(6) -0.61117(6) 0.43109(3) 0.03477(18) Uani 1 1 d . . .
Cl2 Cl -0.04611(7) -0.56035(7) 0.31365(4) 0.0428(2) Uani 1 1 d . . .
Cl3 Cl 0.03569(8) -0.74203(6) 0.33489(5) 0.0484(2) Uani 1 1 d . . .
C67 C 0.0125(3) -0.6154(2) 0.37184(14) 0.0317(7) Uani 1 1 d . . .
H67 H 0.0891 -0.5757 0.3919 0.038 Uiso 1 1 d R . .
Cl4 Cl 0.19844(7) 0.35537(6) 0.51538(4) 0.03922(19) Uani 1 1 d . . .
Cl5 Cl -0.00023(8) 0.30752(8) 0.57800(5) 0.0592(3) Uani 1 1 d . . .
Cl6 Cl 0.20654(10) 0.20018(7) 0.58128(5) 0.0628(3) Uani 1 1 d . . .
C68 C 0.1537(3) 0.3167(2) 0.58019(16) 0.0401(8) Uani 1 1 d . . .
H68 H 0.1879 0.3695 0.6199 0.048 Uiso 1 1 d R . .
Cl7 Cl 0.82424(9) 1.70013(8) 0.95691(5) 0.0634(3) Uani 1 1 d . C .
Cl8A Cl 0.99153(14) 1.65025(18) 1.04511(10) 0.0842(6) Uani 0.80 1 d PD C 1
Cl9A Cl 0.83859(18) 1.80166(12) 1.08882(8) 0.0880(5) Uani 0.80 1 d P C 1
Cl9B Cl 0.9206(6) 1.7926(4) 1.0920(3) 0.0611(13) Uiso 0.20 1 d P C 2
Cl8B Cl 0.9779(6) 1.6002(4) 1.0197(3) 0.0522(16) Uiso 0.20 1 d PD C 2
C69 C 0.8555(3) 1.6858(3) 1.03320(18) 0.0499(9) Uani 1 1 d D . .
H69 H 0.7968 1.6318 1.0387 0.060 Uiso 1 1 d R C .
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
S1 C14 1.748(3) . ?
S1 C15 1.756(3) . ?
S2 C14 1.746(3) . ?
S2 C16 1.750(3) . ?
O1 C28 1.365(3) . ?
O1 C27 1.368(4) . ?
O2 C52 1.366(3) . ?
O2 C51 1.366(3) . ?
O3 C32 1.364(4) . ?
O3 C35 1.390(6) . ?
O4 C59A 1.231(7) . ?
O4 C59B 1.289(6) . ?
O4 C56 1.353(3) . ?
N1 C27 1.290(4) . ?
N1 N2 1.403(3) . ?
N2 C28 1.295(4) . ?
N3 C51 1.288(3) . ?
N3 N4 1.411(3) . ?
N4 C52 1.296(3) . ?
C1 C10 1.393(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.403(4) . ?
C2 C19 1.448(4) . ?
C3 C4 1.375(4) . ?
C4 C11 1.394(4) . ?
C5 C6 1.377(4) . ?
C5 C12 1.399(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.403(4) . ?
C7 C43 1.442(4) . ?
C8 C13 1.388(4) . ?
C9 C14 1.364(4) . ?
C9 C10 1.464(4) . ?
C9 C13 1.479(4) . ?
C10 C11 1.417(4) . ?
C11 C12 1.445(4) . ?
C12 C13 1.412(4) . ?
C15 C16 1.333(4) . ?
C15 C17 1.506(4) . ?
C16 C18 1.501(4) . ?
C19 C20 1.189(4) . ?
C20 C21 1.441(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.371(4) . ?
C23 C24 1.392(5) . ?
C24 C25 1.393(4) . ?
C24 C27 1.461(4) . ?
C25 C26 1.379(4) . ?
C28 C29 1.452(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.396(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.388(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.372(5) . ?
C35 C36B 1.538(9) . ?
C35 C36A 1.563(6) . ?
C35 C36C 1.582(8) . ?
C36A C37A 1.469(13) . ?
C36A C41A 1.532(8) . ?
C37A C38A 1.552(10) . ?
C38A C39A 1.492(9) . ?
C39A C40 1.495(8) . ?
C36B C37B 1.524(10) . ?
C36B C41B 1.537(10) . ?
C37B C38B 1.540(10) . ?
C38B C39B 1.554(9) . ?
C39B C40 1.636(8) . ?
C36C C41C 1.518(9) . ?
C36C C37C 1.529(8) . ?
C37C C38C 1.543(8) . ?
C38C C39C 1.522(9) . ?
C39C C40 1.549(9) . ?
C41A C42A 1.540(7) . ?
C42A C41C 1.498(9) . ?
C41B C42B 1.524(10) . ?
C43 C44 1.193(4) . ?
C44 C45 1.434(4) . ?
C45 C46 1.396(4) . ?
C45 C50 1.398(4) . ?
C46 C47 1.383(4) . ?
C47 C48 1.389(4) . ?
C48 C49 1.388(4) . ?
C48 C51 1.462(4) . ?
C49 C50 1.376(4) . ?
C52 C53 1.453(4) . ?
C53 C54 1.389(4) . ?
C53 C58 1.403(4) . ?
C54 C55 1.381(4) . ?
C55 C56 1.388(4) . ?
C56 C57 1.394(4) . ?
C57 C58 1.376(4) . ?
C59A C60A 1.504(9) . ?
C60A C65A 1.501(10) . ?
C60A C61A 1.832(9) . ?
C61A C62A 1.520(9) . ?
C62A C63A 1.517(9) . ?
C63A C64A 1.577(10) . ?
C65A C66 1.355(7) . ?
C59B C60B 1.519(8) . ?
C60B C61B 1.075(9) . ?
C60B C65B 1.546(8) . ?
C61B C62B 1.554(12) . ?
C62B C63B 1.478(10) . ?
C63B C64B 1.487(10) . ?
C65B C66 1.559(7) . ?
Cl1 C67 1.757(3) . ?
Cl2 C67 1.772(3) . ?
Cl3 C67 1.762(3) . ?
Cl4 C68 1.748(3) . ?
Cl5 C68 1.769(4) . ?
Cl6 C68 1.765(3) . ?
Cl7 C69 1.755(4) . ?
Cl8A C69 1.708(4) . ?
Cl9A C69 1.762(4) . ?
Cl9B C69 1.734(7) . ?
Cl8B C69 1.908(7) . ?
