#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/03/4020384.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_4020384
loop_
_publ_author_name
'Hassan Al-Saraierh'
'David O. Miller'
'Paris E. Georghiou'
_publ_section_title
;
 Narrow-Rim Functionalization of Calix[4]arenes
 via Sonogashira Coupling Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8273
_journal_page_last               8280
_journal_paper_doi               10.1021/jo050488s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C50 H63 F3 O5 S Si'
_chemical_formula_weight         861.15
_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                106.1910(10)
_cell_angle_beta                 90.7430(10)
_cell_angle_gamma                101.502(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2179(10)
_cell_length_b                   18.0859(14)
_cell_length_c                   22.4324(18)
_cell_measurement_temperature    193(2)
_cell_volume                     5033.1(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.136
_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_database_code               4020384
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 0.64639(6) 0.05686(6) 0.35363(4) 0.0426(2) Uani 1 1 d . . .
S2 S -0.17397(6) -0.44802(5) 0.04292(4) 0.0380(2) Uani 1 1 d . . .
Si1 Si 0.74487(8) 0.42472(7) 0.47579(5) 0.0498(3) Uani 1 1 d . . .
Si2 Si -0.16488(9) -0.10001(7) 0.09106(5) 0.0515(3) Uani 1 1 d . . .
F1 F 0.51967(19) 0.05278(17) 0.44167(11) 0.0727(7) Uani 1 1 d . . .
F2 F 0.46219(16) -0.02778(13) 0.35277(12) 0.0620(6) Uani 1 1 d . . .
F3 F 0.58086(19) -0.05116(17) 0.40668(14) 0.0865(9) Uani 1 1 d . . .
F4 F -0.36525(17) -0.43331(17) 0.05803(11) 0.0723(7) Uani 1 1 d . . .
F5 F -0.32160(18) -0.52278(14) 0.09239(10) 0.0676(7) Uani 1 1 d . . .
F6 F -0.34587(18) -0.54190(16) -0.00619(10) 0.0817(8) Uani 1 1 d . . .
O1 O 0.59446(15) 0.12186(12) 0.34094(9) 0.0329(5) Uani 1 1 d . . .
O2 O 0.72602(19) 0.09545(19) 0.40044(13) 0.0675(8) Uani 1 1 d . . .
O3 O 0.6609(2) 0.00082(16) 0.29795(12) 0.0557(7) Uani 1 1 d . . .
O4 O 0.47464(15) 0.26536(13) 0.37459(10) 0.0378(5) Uani 1 1 d . . .
O5 O 0.68603(18) 0.27605(13) 0.29644(10) 0.0430(6) Uani 1 1 d . . .
O6 O -0.14830(15) -0.38248(12) 0.10686(9) 0.0307(5) Uani 1 1 d . . .
O7 O -0.1710(2) -0.40951(17) -0.00385(11) 0.0589(7) Uani 1 1 d . . .
O8 O -0.1227(2) -0.51027(15) 0.03936(11) 0.0569(7) Uani 1 1 d . . .
O9 O -0.20052(17) -0.23457(12) 0.21101(9) 0.0365(5) Uani 1 1 d . . .
O10 O 0.03057(16) -0.23761(13) 0.14060(11) 0.0424(6) Uani 1 1 d . . .
C1 C 0.5962(2) 0.10812(17) 0.23001(14) 0.0298(7) Uani 1 1 d . . .
C2 C 0.5394(2) 0.10743(17) 0.28174(13) 0.0271(6) Uani 1 1 d . . .
C3 C 0.4333(2) 0.09987(16) 0.28065(13) 0.0263(6) Uani 1 1 d . . .
C4 C 0.3816(2) 0.08685(18) 0.22297(14) 0.0310(7) Uani 1 1 d . . .
C5 C 0.4322(2) 0.08104(19) 0.16887(14) 0.0358(7) Uani 1 1 d . . .
C6 C 0.5399(2) 0.09272(19) 0.17423(14) 0.0343(7) Uani 1 1 d . . .
C7 C 0.3731(2) 0.11045(18) 0.33879(14) 0.0320(7) Uani 1 1 d . . .
C8 C 0.3155(2) 0.17586(18) 0.34396(13) 0.0309(7) Uani 1 1 d . . .
C9 C 0.3701(2) 0.25313(18) 0.35912(13) 0.0292(7) Uani 1 1 d . . .
C10 C 0.3215(2) 0.31478(18) 0.35848(13) 0.0299(7) Uani 1 1 d . . .
C11 C 0.2145(2) 0.29556(19) 0.34321(15) 0.0356(7) Uani 1 1 d . . .
C12 C 0.1568(2) 0.2194(2) 0.32908(15) 0.0377(8) Uani 1 1 d . . .
C13 C 0.2097(2) 0.16057(19) 0.32946(15) 0.0358(7) Uani 1 1 d . . .
C14 C 0.3821(2) 0.39765(19) 0.36817(14) 0.0349(7) Uani 1 1 d . . .
C15 C 0.4376(2) 0.40440(17) 0.31084(15) 0.0330(7) Uani 1 1 d . . .
C16 C 0.5461(2) 0.41365(17) 0.30899(14) 0.0326(7) Uani 1 1 d . . .
C17 C 0.5917(2) 0.40923(17) 0.25211(15) 0.0339(7) Uani 1 1 d . . .
C18 C 0.5296(3) 0.39873(19) 0.19911(15) 0.0369(7) Uani 1 1 d . . .
C19 C 0.4232(2) 0.39334(19) 0.19998(15) 0.0364(7) Uani 1 1 d . . .
C20 C 0.3798(2) 0.39564(19) 0.25642(15) 0.0356(7) Uani 1 1 d . . .
C21 C 0.7077(2) 0.41355(19) 0.24763(17) 0.0414(8) Uani 1 1 d . . .
C22 C 0.7360(2) 0.33656(19) 0.21408(15) 0.0361(7) Uani 1 1 d . . .
C23 C 0.7217(2) 0.27305(19) 0.23904(15) 0.0347(7) Uani 1 1 d . . .
C24 C 0.7429(2) 0.20164(19) 0.20624(15) 0.0353(7) Uani 1 1 d . . .
C25 C 0.7830(3) 0.1945(2) 0.14845(17) 0.0460(9) Uani 1 1 d . . .
C26 C 0.8019(3) 0.2564(2) 0.12245(18) 0.0505(9) Uani 1 1 d . . .
C27 C 0.7764(3) 0.3263(2) 0.15613(18) 0.0454(9) Uani 1 1 d . . .
C28 C 0.7141(2) 0.13237(19) 0.23295(15) 0.0354(7) Uani 1 1 d . . .
C29 C 0.3763(3) 0.0657(3) 0.10546(17) 0.0594(11) Uani 1 1 d . . .
C30 C 0.2606(4) 0.0610(4) 0.1094(2) 0.097(2) Uani 1 1 d . . .
C31 C 0.3932(5) -0.0131(4) 0.0638(2) 0.120(2) Uani 1 1 d . . .
C32 C 0.4212(4) 0.1322(4) 0.0778(2) 0.109(2) Uani 1 1 d . . .
C33 C 0.0399(3) 0.1986(2) 0.3121(2) 0.0543(10) Uani 1 1 d . . .
C34 C -0.0149(4) 0.1576(5) 0.3565(4) 0.136(3) Uani 1 1 d . . .
C35 C -0.0040(3) 0.2691(3) 0.3119(3) 0.0919(18) Uani 1 1 d . . .
C36 C 0.0183(4) 0.1415(3) 0.2464(3) 0.111(2) Uani 1 1 d . . .
C37 C 0.3539(3) 0.3869(2) 0.14251(16) 0.0481(9) Uani 1 1 d . . .
C38 C 0.2581(4) 0.3220(4) 0.1348(2) 0.0894(18) Uani 1 1 d . . .
C39 C 0.3201(6) 0.4648(4) 0.1524(3) 0.123(3) Uani 1 1 d . . .
C40 C 0.4075(4) 0.3669(3) 0.0826(2) 0.0796(15) Uani 1 1 d . . .
C41 C 0.8446(4) 0.2500(3) 0.0580(2) 0.0839(16) Uani 1 1 d . . .
C42 C 0.8696(6) 0.1700(4) 0.0286(3) 0.122(3) Uani 1 1 d . . .
C43 C 0.9424(5) 0.3144(4) 0.0645(4) 0.130(3) Uani 1 1 d . . .
C44 C 0.7625(7) 0.2628(5) 0.0146(3) 0.136(3) Uani 1 1 d . . .
C45 C 0.5455(3) 0.0044(3) 0.3908(2) 0.0536(10) Uani 1 1 d . . .
C46 C 0.6097(2) 0.42394(18) 0.36444(15) 0.0379(8) Uani 1 1 d . . .
C47 C 0.6635(3) 0.4272(2) 0.40904(16) 0.0430(8) Uani 1 1 d . . .
C48 C 0.8224(3) 0.5251(3) 0.51231(19) 0.0675(12) Uani 1 1 d . . .
C49 C 0.8282(5) 0.3550(4) 0.4453(3) 0.112(2) Uani 1 1 d . . .
C50 C 0.6552(4) 0.3916(3) 0.5298(2) 0.0865(16) Uani 1 1 d . . .
C51 C 0.0043(2) -0.40150(17) 0.15736(13) 0.0302(7) Uani 1 1 d . . .
C52 C -0.0993(2) -0.39716(16) 0.15873(13) 0.0258(6) Uani 1 1 d . . .
C53 C -0.1570(2) -0.40063(17) 0.20915(13) 0.0268(6) Uani 1 1 d . . .
C54 C -0.1081(2) -0.41446(17) 0.25907(13) 0.0289(6) Uani 1 1 d . . .
C55 C -0.0073(2) -0.42564(18) 0.25884(14) 0.0331(7) Uani 1 1 d . . .
C56 C 0.0470(2) -0.41758(19) 0.20783(15) 0.0348(7) Uani 1 1 d . . .
C57 C -0.2660(2) -0.38494(17) 0.21502(13) 0.0288(6) Uani 1 1 d . . .
C58 C -0.2676(2) -0.31661(18) 0.27146(13) 0.0286(6) Uani 1 1 d . . .
C59 C -0.2290(2) -0.24078(18) 0.26841(13) 0.0291(7) Uani 1 1 d . . .
C60 C -0.2184(2) -0.17582(18) 0.32091(13) 0.0294(7) Uani 1 1 d . . .
C61 C -0.2513(2) -0.18915(19) 0.37640(14) 0.0344(7) Uani 1 1 d . . .
C62 C -0.2928(2) -0.2643(2) 0.38147(14) 0.0351(7) Uani 1 1 d . . .
C63 C -0.3005(2) -0.32715(18) 0.32792(14) 0.0327(7) Uani 1 1 d . . .
C64 C -0.1645(2) -0.09360(18) 0.32030(14) 0.0322(7) Uani 1 1 d . . .
C65 C -0.0485(2) -0.08724(17) 0.32103(14) 0.0300(7) Uani 1 1 d . . .
C66 C 0.0075(2) -0.08502(17) 0.26858(14) 0.0306(7) Uani 1 1 d . . .
C67 C 0.1130(2) -0.08759(17) 0.26987(14) 0.0321(7) Uani 1 1 d . . .
C68 C 0.1608(2) -0.09017(19) 0.32432(15) 0.0360(7) Uani 1 1 d . . .
C69 C 0.1084(2) -0.09058(18) 0.37762(14) 0.0348(7) Uani 1 1 d . . .
C70 C 0.0037(2) -0.08925(18) 0.37429(14) 0.0332(7) Uani 1 1 d . . .
C71 C 0.1737(2) -0.09179(19) 0.21263(15) 0.0387(8) Uani 1 1 d . . .
C72 C 0.2036(2) -0.17025(19) 0.18694(14) 0.0368(7) Uani 1 1 d . . .
C73 C 0.1318(2) -0.23819(19) 0.15537(14) 0.0328(7) Uani 1 1 d . . .
C74 C 0.1583(2) -0.31142(19) 0.13653(14) 0.0333(7) Uani 1 1 d . . .
C75 C 0.2594(3) -0.3152(2) 0.14859(17) 0.0481(9) Uani 1 1 d . . .
C76 C 0.3351(3) -0.2488(2) 0.17873(19) 0.0555(11) Uani 1 1 d . . .
C77 C 0.3048(3) -0.1781(2) 0.19751(17) 0.0500(9) Uani 1 1 d . . .
C78 C 0.0747(2) -0.38365(19) 0.10760(14) 0.0342(7) Uani 1 1 d . . .
C79 C 0.0426(3) -0.4433(2) 0.31412(17) 0.0512(10) Uani 1 1 d . . .
C80 C -0.0340(9) -0.5076(10) 0.3357(7) 0.097(4) Uani 0.50 1 d P . .
C81 C -0.0219(9) -0.4339(10) 0.3696(4) 0.078(3) Uani 0.50 1 d P . .
C82 C 0.0611(16) -0.3694(8) 0.3690(6) 0.135(7) Uani 0.50 1 d P . .
C83 C 0.1532(9) -0.3892(12) 0.3309(6) 0.120(6) Uani 0.50 1 d P . .
C84 C 0.1387(12) -0.4779(13) 0.2995(6) 0.108(5) Uani 0.50 1 d P . .
C85 C 0.0508(16) -0.5309(8) 0.2883(6) 0.122(6) Uani 0.50 1 d P . .
C86 C -0.3212(3) -0.2741(2) 0.44517(16) 0.0472(9) Uani 1 1 d . . .
C87 C -0.3679(4) -0.3595(3) 0.44134(19) 0.0650(12) Uani 1 1 d . . .
C88 C -0.4004(4) -0.2241(3) 0.47118(19) 0.0662(12) Uani 1 1 d . . .
C89 C -0.2235(4) -0.2469(3) 0.48993(18) 0.0680(12) Uani 1 1 d . . .
C90 C 0.1625(3) -0.0916(2) 0.43789(16) 0.0440(8) Uani 1 1 d . . .
C91 C 0.0912(5) -0.1322(6) 0.4745(3) 0.177(5) Uani 1 1 d . . .
C92 C 0.2035(7) -0.0078(4) 0.4753(3) 0.165(4) Uani 1 1 d . . .
C93 C 0.2535(4) -0.1300(4) 0.4271(2) 0.0977(19) Uani 1 1 d . . .
C94 C 0.4456(3) -0.2574(3) 0.1932(3) 0.098(2) Uani 1 1 d . . .
C95 C 0.4427(7) -0.2971(9) 0.2459(6) 0.249(7) Uani 1 1 d . . .
C96 C 0.5184(4) -0.1775(4) 0.2153(5) 0.195(5) Uani 1 1 d . . .
C97 C 0.4859(4) -0.3068(5) 0.1425(5) 0.208(6) Uani 1 1 d . . .
C98 C -0.3107(3) -0.4888(2) 0.04741(16) 0.0511(10) Uani 1 1 d . . .
C99 C -0.0453(2) -0.08386(18) 0.21226(15) 0.0340(7) Uani 1 1 d . . .
C100 C -0.0925(3) -0.08795(19) 0.16499(16) 0.0396(8) Uani 1 1 d . . .
C101 C -0.2881(5) -0.0707(4) 0.1070(3) 0.121(3) Uani 1 1 d . . .
C102 C -0.0814(7) -0.0344(6) 0.0541(4) 0.196(5) Uani 1 1 d . . .
C103 C -0.1836(6) -0.2023(4) 0.0471(3) 0.150(3) Uani 1 1 d . . .
H1 H 0.5127 0.3164 0.3841 0.045 Uiso 1 1 d . . .
H2 H 0.6813 0.3290 0.3203 0.051 Uiso 1 1 d . . .
H3 H -0.1676 -0.1808 0.2113 0.044 Uiso 1 1 d . . .
H4 H 0.0173 -0.1899 0.1483 0.051 Uiso 1 1 d . . .
H5 H 0.3085 0.0817 0.2208 0.037 Uiso 1 1 d . . .
H6 H 0.5760 0.0899 0.1376 0.041 Uiso 1 1 d . . .
H7 H 0.3252 0.0628 0.3363 0.039 Uiso 1 1 d . . .
H8 H 0.4200 0.1234 0.3744 0.039 Uiso 1 1 d . . .
H9 H 0.1803 0.3369 0.3424 0.043 Uiso 1 1 d . . .
H10 H 0.1719 0.1076 0.3193 0.043 Uiso 1 1 d . . .
H11 H 0.3359 0.4329 0.3764 0.042 Uiso 1 1 d . . .
H12 H 0.4314 0.4110 0.4027 0.042 Uiso 1 1 d . . .
H13 H 0.5605 0.3950 0.1607 0.045 Uiso 1 1 d . . .
H14 H 0.3070 0.3911 0.2578 0.043 Uiso 1 1 d . . .
H15 H 0.7335 0.4510 0.2262 0.049 Uiso 1 1 d . . .
H16 H 0.7398 0.4306 0.2887 0.049 Uiso 1 1 d . . .
H17 H 0.7979 0.1454 0.1261 0.055 Uiso 1 1 d . . .
H18 H 0.7870 0.3692 0.1386 0.054 Uiso 1 1 d . . .
H19 H 0.7413 0.1474 0.2750 0.042 Uiso 1 1 d . . .
H20 H 0.7415 0.0895 0.2094 0.042 Uiso 1 1 d . . .
H21 H 0.2427 0.0613 0.1503 0.117 Uiso 1 1 d . . .
H22 H 0.2433 0.1052 0.0999 0.117 Uiso 1 1 d . . .
H23 H 0.2241 0.0140 0.0804 0.117 Uiso 1 1 d . . .
H24 H 0.3991 -0.0471 0.0889 0.146 Uiso 1 1 d . . .
H25 H 0.3360 -0.0367 0.0341 0.146 Uiso 1 1 d . . .
H26 H 0.4548 -0.0046 0.0433 0.146 Uiso 1 1 d . . .
H27 H 0.4536 0.1779 0.1100 0.130 Uiso 1 1 d . . .
H28 H 0.4715 0.1164 0.0495 0.130 Uiso 1 1 d . . .
H29 H 0.3677 0.1444 0.0560 0.130 Uiso 1 1 d . . .
H30 H 0.0162 0.1820 0.3974 0.163 Uiso 1 1 d . . .
H31 H -0.0860 0.1606 0.3556 0.163 Uiso 1 1 d . . .
H32 H -0.0100 0.1036 0.3441 0.163 Uiso 1 1 d . . .
H33 H -0.0186 0.2944 0.3527 0.111 Uiso 1 1 d . . .
H34 H 0.0447 0.3045 0.2967 0.111 Uiso 1 1 d . . .
H35 H -0.0661 0.2523 0.2853 0.111 Uiso 1 1 d . . .
H36 H -0.0026 0.0892 0.2494 0.132 Uiso 1 1 d . . .
H37 H -0.0352 0.1540 0.2250 0.132 Uiso 1 1 d . . .
H38 H 0.0794 0.1457 0.2248 0.132 Uiso 1 1 d . . .
H39 H 0.2436 0.3130 0.1739 0.107 Uiso 1 1 d . . .
H40 H 0.2007 0.3367 0.1188 0.107 Uiso 1 1 d . . .
H41 H 0.2696 0.2746 0.1066 0.107 Uiso 1 1 d . . .
H42 H 0.3121 0.4864 0.1958 0.148 Uiso 1 1 d . . .
H43 H 0.3710 0.5005 0.1392 0.148 Uiso 1 1 d . . .
H44 H 0.2560 0.4564 0.1297 0.148 Uiso 1 1 d . . .
H45 H 0.4645 0.3440 0.0887 0.097 Uiso 1 1 d . . .
H46 H 0.3601 0.3300 0.0506 0.097 Uiso 1 1 d . . .
H47 H 0.4320 0.4131 0.0705 0.097 Uiso 1 1 d . . .
H48 H 0.8759 0.1446 0.0598 0.146 Uiso 1 1 d . . .
H49 H 0.8152 0.1385 -0.0016 0.146 Uiso 1 1 d . . .
H50 H 0.9325 0.1763 0.0090 0.146 Uiso 1 1 d . . .
H51 H 0.9708 0.3314 0.1062 0.155 Uiso 1 1 d . . .
H52 H 0.9915 0.2930 0.0377 0.155 Uiso 1 1 d . . .
H53 H 0.9257 0.3571 0.0528 0.155 Uiso 1 1 d . . .
H54 H 0.7029 0.2723 0.0369 0.164 Uiso 1 1 d . . .
H55 H 0.7896 0.3063 -0.0001 0.164 Uiso 1 1 d . . .
H56 H 0.7420 0.2166 -0.0197 0.164 Uiso 1 1 d . . .
H57 H 0.8307 0.5341 0.5559 0.081 Uiso 1 1 d . . .
H58 H 0.8886 0.5301 0.4958 0.081 Uiso 1 1 d . . .
H59 H 0.7880 0.5627 0.5035 0.081 Uiso 1 1 d . . .
H60 H 0.8493 0.3357 0.4776 0.134 Uiso 1 1 d . . .
H61 H 0.7908 0.3122 0.4125 0.134 Uiso 1 1 d . . .
H62 H 0.8873 0.3809 0.4299 0.134 Uiso 1 1 d . . .
H63 H 0.6895 0.4052 0.5700 0.103 Uiso 1 1 d . . .
H64 H 0.5973 0.4160 0.5321 0.103 Uiso 1 1 d . . .
H65 H 0.6313 0.3359 0.5151 0.103 Uiso 1 1 d . . .
H66 H -0.1454 -0.4165 0.2946 0.035 Uiso 1 1 d . . .
H67 H 0.1169 -0.4234 0.2074 0.042 Uiso 1 1 d . . .
H68 H -0.2874 -0.3728 0.1789 0.035 Uiso 1 1 d . . .
H69 H -0.3123 -0.4305 0.2191 0.035 Uiso 1 1 d . . .
H70 H -0.2455 -0.1454 0.4124 0.042 Uiso 1 1 d . . .
H71 H -0.3285 -0.3790 0.3300 0.039 Uiso 1 1 d . . .
H72 H -0.1880 -0.0832 0.2839 0.039 Uiso 1 1 d . . .
H73 H -0.1801 -0.0560 0.3561 0.039 Uiso 1 1 d . . .
H74 H 0.2322 -0.0917 0.3252 0.043 Uiso 1 1 d . . .
H75 H -0.0336 -0.0898 0.4101 0.040 Uiso 1 1 d . . .
H76 H 0.1325 -0.0829 0.1814 0.047 Uiso 1 1 d . . .
H77 H 0.2350 -0.0517 0.2233 0.047 Uiso 1 1 d . . .
H78 H 0.2782 -0.3649 0.1357 0.058 Uiso 1 1 d . . .
H79 H 0.3548 -0.1324 0.2189 0.060 Uiso 1 1 d . . .
H80 H 0.1056 -0.4272 0.0902 0.041 Uiso 1 1 d . . .
H81 H 0.0351 -0.3742 0.0760 0.041 Uiso 1 1 d . . .
H82 H -0.4409 -0.3673 0.4411 0.078 Uiso 1 1 d . . .
H83 H -0.3492 -0.3932 0.4044 0.078 Uiso 1 1 d . . .
H84 H -0.3417 -0.3717 0.4765 0.078 Uiso 1 1 d . . .
H85 H -0.3768 -0.1923 0.5125 0.079 Uiso 1 1 d . . .
H86 H -0.4074 -0.1910 0.4459 0.079 Uiso 1 1 d . . .
H87 H -0.4652 -0.2574 0.4720 0.079 Uiso 1 1 d . . .
H88 H -0.1758 -0.2797 0.4751 0.081 Uiso 1 1 d . . .
H89 H -0.1922 -0.1939 0.4922 0.081 Uiso 1 1 d . . .
H90 H -0.2412 -0.2500 0.5302 0.081 Uiso 1 1 d . . .
H91 H 0.0289 -0.1119 0.4778 0.214 Uiso 1 1 d . . .
H92 H 0.0746 -0.1867 0.4545 0.214 Uiso 1 1 d . . .
H93 H 0.1224 -0.1221 0.5150 0.214 Uiso 1 1 d . . .
H94 H 0.2247 -0.0060 0.5161 0.199 Uiso 1 1 d . . .
H95 H 0.2595 0.0151 0.4560 0.199 Uiso 1 1 d . . .
H96 H 0.1494 0.0210 0.4770 0.199 Uiso 1 1 d . . .
H97 H 0.2285 -0.1861 0.4125 0.118 Uiso 1 1 d . . .
H98 H 0.2930 -0.1131 0.3969 0.118 Uiso 1 1 d . . .
H99 H 0.2941 -0.1176 0.4650 0.118 Uiso 1 1 d . . .
H100 H 0.3847 -0.2913 0.2677 0.289 Uiso 1 1 d . . .
H101 H 0.4385 -0.3537 0.2260 0.289 Uiso 1 1 d . . .
H102 H 0.5045 -0.2775 0.2712 0.289 Uiso 1 1 d . . .
H103 H 0.5457 -0.1701 0.2565 0.228 Uiso 1 1 d . . .
H104 H 0.5740 -0.1764 0.1886 0.228 Uiso 1 1 d . . .
H105 H 0.4825 -0.1380 0.2144 0.228 Uiso 1 1 d . . .
H106 H 0.4521 -0.3596 0.1358 0.258 Uiso 1 1 d . . .
H107 H 0.4734 -0.2913 0.1054 0.258 Uiso 1 1 d . . .
H108 H 0.5579 -0.3003 0.1500 0.258 Uiso 1 1 d . . .
H109 H -0.2897 -0.0473 0.1501 0.148 Uiso 1 1 d . . .
H110 H -0.2971 -0.0350 0.0846 0.148 Uiso 1 1 d . . .
H111 H -0.3430 -0.1166 0.0938 0.148 Uiso 1 1 d . . .
H112 H -0.0222 -0.0055 0.0818 0.236 Uiso 1 1 d . . .
H113 H -0.0609 -0.0631 0.0165 0.236 Uiso 1 1 d . . .
H114 H -0.1190 0.0031 0.0466 0.236 Uiso 1 1 d . . .
H115 H -0.2543 -0.2245 0.0340 0.166 Uiso 1 1 d . . .
H116 H -0.1447 -0.2078 0.0104 0.166 Uiso 1 1 d . . .
H117 H -0.1592 -0.2322 0.0713 0.166 Uiso 1 1 d . . .
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 O2 1.403(3) . ?
S1 O3 1.415(3) . ?
S1 O1 1.561(2) . ?
S1 C45 1.829(4) . ?
S2 O7 1.409(3) . ?
S2 O8 1.410(3) . ?
S2 O6 1.567(2) . ?
S2 C98 1.826(4) . ?
Si1 C49 1.834(5) . ?
Si1 C50 1.842(5) . ?
Si1 C47 1.848(4) . ?
Si1 C48 1.850(5) . ?
Si2 C103 1.803(6) . ?
Si2 C101 1.821(6) . ?
Si2 C102 1.833(7) . ?
Si2 C100 1.840(3) . ?
F1 C45 1.325(5) . ?
F2 C45 1.312(4) . ?
F3 C45 1.317(4) . ?
F4 C98 1.320(5) . ?
F5 C98 1.316(4) . ?
F6 C98 1.322(4) . ?
O1 C2 1.438(3) . ?
O4 C9 1.379(3) . ?
O5 C23 1.368(4) . ?
O6 C52 1.437(3) . ?
O9 C59 1.374(3) . ?
O10 C73 1.377(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.392(4) . ?
C1 C28 1.527(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.393(4) . ?
C3 C7 1.523(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.395(4) . ?
C5 C29 1.522(4) . ?
C7 C8 1.510(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.386(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.401(4) . ?
C10 C14 1.507(4) . ?
C11 C12 1.382(5) . ?
C12 C13 1.387(4) . ?
C12 C33 1.531(4) . ?
C14 C15 1.511(4) . ?
C15 C20 1.385(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.407(4) . ?
C16 C46 1.438(4) . ?
C17 C18 1.382(4) . ?
C17 C21 1.526(4) . ?
C18 C19 1.391(5) . ?
C19 C20 1.390(5) . ?
C19 C37 1.535(4) . ?
C21 C22 1.509(5) . ?
C22 C27 1.390(5) . ?
C22 C23 1.394(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.389(5) . ?
C24 C28 1.519(4) . ?
C25 C26 1.383(5) . ?
C26 C27 1.388(5) . ?
C26 C41 1.541(6) . ?
C29 C30 1.519(6) . ?
C29 C32 1.526(7) . ?
C29 C31 1.531(8) . ?
C33 C35 1.503(6) . ?
C33 C34 1.512(7) . ?
C33 C36 1.530(7) . ?
C37 C38 1.516(6) . ?
C37 C40 1.516(6) . ?
C37 C39 1.521(6) . ?
C41 C42 1.517(7) . ?
C41 C43 1.534(8) . ?
C41 C44 1.542(9) . ?
C46 C47 1.201(4) . ?
C51 C56 1.385(4) . ?
C51 C52 1.387(4) . ?
C51 C78 1.524(4) . ?
C52 C53 1.381(4) . ?
C53 C54 1.391(4) . ?
C53 C57 1.523(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.385(4) . ?
C55 C79 1.536(4) . ?
C57 C58 1.506(4) . ?
C58 C59 1.386(4) . ?
C58 C63 1.395(4) . ?
C59 C60 1.395(4) . ?
C60 C61 1.391(4) . ?
C60 C64 1.519(4) . ?
C61 C62 1.397(5) . ?
C62 C63 1.391(4) . ?
C62 C86 1.531(4) . ?
C64 C65 1.513(4) . ?
C65 C70 1.385(4) . ?
C65 C66 1.404(4) . ?
C66 C67 1.405(4) . ?
C66 C99 1.443(4) . ?
C67 C68 1.384(4) . ?
C67 C71 1.515(4) . ?
C68 C69 1.391(4) . ?
C69 C70 1.390(4) . ?
C69 C90 1.528(4) . ?
C71 C72 1.509(5) . ?
C72 C73 1.395(4) . ?
C72 C77 1.397(5) . ?
C73 C74 1.390(4) . ?
C74 C75 1.379(4) . ?
C74 C78 1.511(4) . ?
C75 C76 1.397(5) . ?
C76 C77 1.372(5) . ?
C76 C94 1.539(6) . ?
C79 C81 1.507(10) . ?
C79 C82 1.518(11) . ?
C79 C84 1.526(11) . ?
C79 C85 1.553(12) . ?
C79 C83 1.565(11) . ?
C79 C80 1.571(11) . ?
C80 C81 1.315(17) . ?
C80 C85 1.59(2) . ?
C81 C82 1.44(2) . ?
C82 C83 1.54(2) . ?
C83 C84 1.53(2) . ?
C84 C85 1.32(2) . ?
C86 C87 1.522(6) . ?
C86 C88 1.534(5) . ?
C86 C89 1.536(6) . ?
C90 C91 1.478(7) . ?
C90 C93 1.495(6) . ?
C90 C92 1.498(7) . ?
C94 C97 1.419(8) . ?
C94 C96 1.515(8) . ?
C94 C95 1.542(13) . ?
C99 C100 1.200(4) . ?
