#------------------------------------------------------------------------------
#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020961.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_4020961
loop_
_publ_author_name
'Fijs W. B. van Leeuwen'
'Hans Beijleveld'
'Huub Kooijman'
'Anthony L. Spek'
'Willem Verboom'
'David N. Reinhoudt'
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C62 H74 O7 S4'
_chemical_formula_sum            'C62 H74 O7 S4'
_chemical_formula_weight         1059.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.229(16)
_cell_angle_beta                 91.131(14)
_cell_angle_gamma                99.872(10)
_cell_formula_units_Z            4
_cell_length_a                   13.986(2)
_cell_length_b                   14.416(2)
_cell_length_c                   33.061(6)
_cell_measurement_temperature    150
_cell_volume                     6559.8(18)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.073
_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               4020961
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S101 S Uani 0.00929(15) 0.18031(14) 0.19870(6) 1.000 0.0389(8) . .
S102 S Uani 0.03817(16) 0.17300(19) 0.03226(6) 1.000 0.0588(10) . .
S103 S Uani 0.42884(18) 0.3258(2) 0.05231(7) 1.000 0.0750(13) . .
S104 S Uani 0.40087(15) 0.32092(15) 0.21881(6) 1.000 0.0406(8) . .
O141 O Uani 0.0747(4) 0.2540(4) 0.11769(16) 1.000 0.055(2) . .
O144 O Uani -0.0075(8) 0.4751(5) 0.1283(3) 1.000 0.188(5) . .
O147 O Uani 0.1214(8) 0.6578(7) 0.1512(3) 1.000 0.188(5) . .
O150 O Uani 0.2967(6) 0.6047(5) 0.1364(2) 1.000 0.135(4) . .
O153 O Uani 0.3419(4) 0.3603(4) 0.13328(17) 1.000 0.066(3) . .
O161 O Uani 0.2149(4) 0.3295(5) 0.03853(15) 1.000 0.061(3) . .
O171 O Uani 0.1871(3) 0.3316(4) 0.21168(14) 1.000 0.0366(19) . .
C101 C Uani -0.0179(5) 0.1228(5) 0.1496(2) 1.000 0.033(3) . .
C102 C Uani -0.0743(6) 0.0343(6) 0.1468(2) 1.000 0.037(3) . .
C103 C Uani -0.0976(6) -0.0147(6) 0.1102(3) 1.000 0.042(3) . .
C104 C Uani -0.0631(6) 0.0310(7) 0.0756(3) 1.000 0.049(4) . .
C105 C Uani -0.0068(6) 0.1194(6) 0.0777(2) 1.000 0.043(3) . .
C106 C Uani 0.0177(6) 0.1695(6) 0.1146(2) 1.000 0.037(3) . .
C107 C Uani -0.1539(5) -0.1149(5) 0.1064(2) 1.000 0.050(4) . .
C108 C Uiso -0.1674(13) -0.1570(14) 0.1473(3) 0.510 0.085(7) . .
C109 C Uiso -0.0881(13) -0.1705(14) 0.0814(5) 0.510 0.083(8) . .
C110 C Uiso -0.2507(10) -0.1223(19) 0.0830(5) 0.510 0.089(8) . .
C111 C Uani 0.1618(7) 0.1634(8) 0.0378(2) 1.000 0.051(4) . .
C112 C Uani 0.1857(7) 0.0717(8) 0.0396(2) 1.000 0.062(4) . .
C113 C Uani 0.2814(9) 0.0560(9) 0.0438(3) 1.000 0.069(5) . .
C114 C Uani 0.3531(8) 0.1367(10) 0.0471(3) 1.000 0.071(5) . .
C115 C Uani 0.3316(7) 0.2284(8) 0.0466(2) 1.000 0.059(4) . .
C116 C Uani 0.2364(7) 0.2379(9) 0.0409(2) 1.000 0.054(4) . .
C117 C Uani 0.3086(9) -0.0420(9) 0.0414(3) 1.000 0.084(5) . .
C118 C Uani 0.4041(10) -0.0441(10) 0.0602(4) 1.000 0.147(8) . .
C119 C Uani 0.3082(11) -0.0754(9) -0.0017(4) 1.000 0.147(8) . .
C120 C Uani 0.2307(11) -0.1101(10) 0.0648(4) 1.000 0.148(8) . .
C121 C Uani 0.4755(6) 0.3033(6) 0.1016(3) 1.000 0.050(4) . .
C122 C Uani 0.5618(6) 0.2654(6) 0.1040(3) 1.000 0.047(3) . .
C123 C Uani 0.5972(5) 0.2415(5) 0.1411(2) 1.000 0.037(3) . .
C124 C Uani 0.5449(6) 0.2613(5) 0.1758(2) 1.000 0.039(3) . .
C125 C Uani 0.4626(6) 0.2992(5) 0.1736(2) 1.000 0.038(3) . .
C126 C Uani 0.4269(6) 0.3214(6) 0.1355(3) 1.000 0.051(4) . .
C127 C Uani 0.6878(6) 0.1980(6) 0.1447(2) 1.000 0.048(3) . .
C128 C Uani 0.7422(6) 0.1973(7) 0.1044(2) 1.000 0.067(4) . .
C129 C Uani 0.7592(6) 0.2498(6) 0.1772(2) 1.000 0.058(4) . .
C130 C Uani 0.6552(7) 0.0957(6) 0.1580(3) 1.000 0.064(4) . .
C131 C Uani 0.3034(6) 0.2244(6) 0.2133(2) 1.000 0.036(3) . .
C132 C Uani 0.3209(6) 0.1330(6) 0.2123(2) 1.000 0.031(3) . .
C133 C Uani 0.2477(7) 0.0554(5) 0.2076(2) 1.000 0.035(3) . .
C134 C Uani 0.1532(6) 0.0717(5) 0.2035(2) 1.000 0.033(3) . .
C135 C Uani 0.1323(6) 0.1624(6) 0.2047(2) 1.000 0.033(3) . .
C136 C Uani 0.2070(6) 0.2396(6) 0.2098(2) 1.000 0.035(3) . .
C137 C Uani 0.2697(5) -0.0460(5) 0.2093(2) 1.000 0.058(4) . .
C138 C Uiso 0.1907(11) -0.1128(14) 0.1854(4) 0.510 0.066(7) . .
C139 C Uiso 0.3700(8) -0.0586(14) 0.1946(4) 0.510 0.066(6) . .
C140 C Uiso 0.2644(11) -0.0714(14) 0.2546(3) 0.510 0.065(6) . .
C142 C Uani 0.0326(9) 0.3389(6) 0.1089(4) 1.000 0.122(5) . .
C143 C Uani 0.0128(11) 0.3866(8) 0.1444(4) 1.000 0.152(6) . .
C145 C Uani -0.0186(11) 0.5407(7) 0.1628(4) 1.000 0.214(7) . .
C146 C Uani 0.0144(10) 0.6405(8) 0.1528(5) 1.000 0.219(7) . .
C148 C Uani 0.1402(8) 0.6478(7) 0.1108(3) 1.000 0.106(5) . .
C149 C Uani 0.2540(9) 0.6636(8) 0.1102(4) 1.000 0.160(6) . .
C151 C Uani 0.2768(8) 0.5057(7) 0.1294(4) 1.000 0.112(5) . .
C152 C Uani 0.3629(7) 0.4632(7) 0.1347(4) 1.000 0.107(5) . .
C162 C Uiso 0.2275(16) 0.3790(11) -0.0007(6) 0.551(6) 0.062(6) . .
C163 C Uiso 0.2038(10) 0.4802(6) 0.0028(4) 0.551(6) 0.056(3) . G
C164 C Uiso 0.2794(7) 0.5510(8) -0.0068(3) 0.551(6) 0.078(4) . G
C165 C Uiso 0.2640(8) 0.6436(7) -0.0085(3) 0.551(6) 0.081(4) . G
C166 C Uiso 0.1730(10) 0.6652(7) -0.0006(4) 0.551(6) 0.076(5) . G
C167 C Uiso 0.0973(8) 0.5944(10) 0.0090(4) 0.551(6) 0.128(7) . G
C168 C Uiso 0.1127(8) 0.5018(9) 0.0107(4) 0.551(6) 0.109(6) . G
C172 C Uani 0.1749(6) 0.3655(5) 0.25250(19) 1.000 0.046(3) . G
C173 C Uiso 0.1505(9) 0.4557(7) 0.2510(3) 0.503(6) 0.039(2) . G
C174 C Uiso 0.2152(7) 0.5331(9) 0.2670(4) 0.503(6) 0.069(4) . G
C175 C Uiso 0.1882(8) 0.6215(7) 0.2692(3) 0.503(6) 0.066(4) . G
C176 C Uiso 0.0964(9) 0.6325(7) 0.2555(4) 0.503(6) 0.065(4) . G
C177 C Uiso 0.0317(7) 0.5552(9) 0.2394(4) 0.503(6) 0.079(5) . G
C178 C Uiso 0.0587(8) 0.4668(7) 0.2372(3) 0.503(6) 0.061(4) . G
C239 C Uiso 0.3519(10) -0.0472(14) 0.1787(5) 0.490 0.0660 . .
C240 C Uiso 0.3070(13) -0.0681(15) 0.2509(3) 0.490 0.0650 . .
C262 C Uiso 0.224(2) 0.3411(17) -0.0047(7) 0.449(6) 0.0620 . .
C263 C Uiso 0.2041(10) 0.4414(8) -0.00758(19) 0.449(6) 0.056(3) . G
C264 C Uiso 0.1692(10) 0.4643(8) -0.04489(19) 0.449(6) 0.078(4) . G
C265 C Uiso 0.1523(7) 0.5552(9) -0.0507(2) 0.449(6) 0.081(4) . G
C266 C Uiso 0.1704(11) 0.6231(8) -0.0192(2) 0.449(6) 0.076(5) . G
C267 C Uiso 0.2053(10) 0.6002(7) 0.0181(2) 0.449(6) 0.128(7) . G
C268 C Uiso 0.2222(6) 0.5094(7) 0.0239(2) 0.449(6) 0.109(6) . G
C273 C Uiso 0.1581(9) 0.4694(6) 0.2527(4) 0.497(6) 0.039(2) . G
C274 C Uiso 0.2292(8) 0.5362(8) 0.2366(4) 0.497(6) 0.069(4) . G
C208 C Uiso -0.2113(14) -0.1401(15) 0.1445(4) 0.490 0.0850 . .
C209 C Uiso -0.0849(13) -0.1828(14) 0.0971(6) 0.490 0.0830 . .
C210 C Uiso -0.2291(13) -0.120(2) 0.0709(5) 0.490 0.0890 . .
C238 C Uiso 0.1826(11) -0.1209(15) 0.1958(6) 0.490 0.0660 . .
C278 C Uiso 0.0800(8) 0.4976(8) 0.2721(4) 0.497(6) 0.061(4) . G
C275 C Uiso 0.2221(8) 0.6312(8) 0.2399(4) 0.497(6) 0.066(4) . G
C276 C Uiso 0.1440(9) 0.6594(6) 0.2593(4) 0.497(6) 0.065(4) . G
C277 C Uiso 0.0729(8) 0.5926(9) 0.2755(4) 0.497(6) 0.079(5) . G
S1 S Uani 0.56304(14) 0.08820(14) 0.27773(6) 1.000 0.0360(7) . .
S2 S Uani 0.51779(14) 0.03418(13) 0.44051(6) 1.000 0.0354(8) . .
S3 S Uani 0.89890(15) 0.20253(14) 0.47340(6) 1.000 0.0419(8) . .
S4 S Uani 0.95118(15) 0.23220(15) 0.30856(6) 1.000 0.0467(9) . .
O41 O Uani 0.6143(4) 0.0314(4) 0.36114(15) 1.000 0.052(3) . .
O44 O Uani 0.6841(4) -0.1940(4) 0.35387(18) 1.000 0.066(3) . .
O47 O Uani 0.8794(4) -0.1858(4) 0.39840(17) 1.000 0.055(2) . .
O50 O Uani 1.0415(5) -0.0343(4) 0.39638(19) 1.000 0.076(3) . .
O54 O Uani 0.8798(4) 0.1381(4) 0.38541(15) 1.000 0.040(2) . .
O61 O Uani 0.7302(3) 0.0403(3) 0.46194(13) 1.000 0.0320(17) . .
O71 O Uani 0.7756(3) 0.0798(3) 0.29417(13) 1.000 0.0297(17) . .
C1 C Uani 0.4962(6) 0.0961(5) 0.3230(2) 1.000 0.034(3) . .
C2 C Uani 0.4115(5) 0.1344(5) 0.3221(2) 1.000 0.028(3) . .
C3 C Uani 0.3557(5) 0.1402(5) 0.3560(2) 1.000 0.031(3) . .
C4 C Uani 0.3902(6) 0.1059(5) 0.3915(2) 1.000 0.031(3) . .
C5 C Uani 0.4732(5) 0.0682(5) 0.3939(2) 1.000 0.029(3) . .
C6 C Uani 0.5264(6) 0.0623(5) 0.3590(3) 1.000 0.038(3) . .
C7 C Uani 0.2670(5) 0.1877(5) 0.3541(2) 1.000 0.035(3) . .
C8 C Uani 0.1957(6) 0.1389(6) 0.3200(2) 1.000 0.048(3) . .
C9 C Uani 0.2127(6) 0.1851(6) 0.3939(2) 1.000 0.053(3) . .
C10 C Uani 0.2975(6) 0.2925(6) 0.3441(2) 1.000 0.053(4) . .
C11 C Uani 0.6064(6) 0.1365(5) 0.4499(2) 1.000 0.032(3) . .
C12 C Uani 0.5847(6) 0.2258(5) 0.4460(2) 1.000 0.039(3) . .
C13 C Uani 0.6525(7) 0.3069(5) 0.4504(2) 1.000 0.040(3) . .
C14 C Uani 0.7473(7) 0.2955(6) 0.4602(2) 1.000 0.049(3) . .
C15 C Uani 0.7742(6) 0.2100(6) 0.4645(2) 1.000 0.039(3) . .
C16 C Uani 0.7041(6) 0.1300(5) 0.4599(2) 1.000 0.030(3) . .
C17 C Uani 0.6240(5) 0.4051(5) 0.4469(2) 1.000 0.068(4) . .
C18A C Uiso 0.5183(7) 0.4000(12) 0.4336(4) 0.510 0.050(5) . .
C19A C Uiso 0.6360(11) 0.4502(15) 0.4905(3) 0.510 0.077(7) . .
C20A C Uiso 0.6942(11) 0.4627(16) 0.4197(5) 0.510 0.082(7) . .
C21 C Uani 0.9485(5) 0.2662(5) 0.4317(2) 1.000 0.034(3) . .
C22 C Uani 1.0007(6) 0.3558(6) 0.4368(3) 1.000 0.046(3) . .
C23 C Uani 1.0407(6) 0.4079(6) 0.4058(3) 1.000 0.046(4) . .
C24 C Uani 1.0241(6) 0.3692(6) 0.3678(3) 1.000 0.049(4) . .
C25 C Uani 0.9721(6) 0.2782(6) 0.3593(3) 1.000 0.043(3) . .
C26 C Uani 0.9363(5) 0.2263(6) 0.3922(3) 1.000 0.040(3) . .
C27 C Uani 1.0998(6) 0.5094(6) 0.4114(3) 1.000 0.077(4) . .
C28A C Uiso 1.0529(14) 0.5555(16) 0.4472(4) 0.510 0.108(9) . .
C29A C Uiso 1.1042(14) 0.5718(15) 0.3758(4) 0.510 0.099(8) . .
C30A C Uiso 1.2016(11) 0.4963(17) 0.4254(6) 0.510 0.126(10) . .
C31 C Uani 0.8280(5) 0.2484(6) 0.3000(2) 1.000 0.036(3) . .
C32 C Uani 0.8068(6) 0.3387(6) 0.2991(2) 1.000 0.042(3) . .
C33 C Uani 0.7147(7) 0.3548(5) 0.2909(2) 1.000 0.042(3) . .
C34 C Uani 0.6414(5) 0.2774(5) 0.2855(2) 1.000 0.031(3) . .
C35 C Uani 0.6604(6) 0.1846(5) 0.2865(2) 1.000 0.029(3) . .
C36 C Uani 0.7551(6) 0.1701(5) 0.2938(2) 1.000 0.029(3) . .
C37 C Uani 0.6917(6) 0.4563(5) 0.2857(2) 1.000 0.064(4) . .
C38A C Uiso 0.5986(9) 0.4621(13) 0.3114(4) 0.510 0.063(6) . .
C39A C Uiso 0.6645(10) 0.4684(11) 0.2420(3) 0.510 0.046(5) . .
C40A C Uiso 0.7713(10) 0.5354(12) 0.3017(4) 0.510 0.049(6) . .
C42 C Uani 0.6076(6) -0.0693(5) 0.3539(3) 1.000 0.061(4) . .
C43 C Uani 0.6982(6) -0.0960(6) 0.3656(3) 1.000 0.070(5) . .
C45 C Uani 0.7134(6) -0.2535(6) 0.3837(3) 1.000 0.060(4) . .
C46 C Uani 0.8162(6) -0.2680(6) 0.3808(3) 1.000 0.067(4) . .
C48 C Uani 0.9722(6) -0.2043(6) 0.3974(3) 1.000 0.076(5) . .
C49 C Uani 1.0395(7) -0.1185(6) 0.4183(3) 1.000 0.070(4) . .
C51 C Uani 0.9725(7) 0.0244(6) 0.4092(3) 1.000 0.068(4) . .
C52 C Uani 0.9362(6) 0.0663(6) 0.3735(2) 1.000 0.058(4) . .
C62 C Uani 0.7295(6) 0.0057(5) 0.5023(2) 1.000 0.044(3) . .
C63 C Uani 0.7413(6) -0.0965(5) 0.4996(2) 1.000 0.031(3) . .
C64 C Uani 0.6591(6) -0.1653(6) 0.4964(2) 1.000 0.045(4) . .
C65 C Uani 0.6712(8) -0.2608(6) 0.4932(2) 1.000 0.055(4) . .
C66 C Uani 0.7599(9) -0.2835(7) 0.4951(3) 1.000 0.059(4) . .
C67 C Uani 0.8402(7) -0.2142(8) 0.4984(3) 1.000 0.058(4) . .
C68 C Uani 0.8290(7) -0.1199(7) 0.5006(2) 1.000 0.045(4) . .
C72 C Uani 0.7945(6) 0.0431(5) 0.2549(2) 1.000 0.044(3) . .
C73 C Uani 0.8309(8) -0.0480(6) 0.2585(2) 1.000 0.046(4) . .
C74 C Uani 0.7682(9) -0.1311(7) 0.2518(3) 1.000 0.070(5) . .
C75 C Uani 0.8031(12) -0.2164(8) 0.2553(3) 1.000 0.092(6) . .
C76 C Uani 0.8964(15) -0.2149(12) 0.2662(4) 1.000 0.116(9) . .
C77 C Uani 0.9577(10) -0.1315(12) 0.2741(4) 1.000 0.096(6) . .
C78 C Uani 0.9239(8) -0.0500(7) 0.2697(3) 1.000 0.064(4) . .
C29B C Uiso 1.0557(16) 0.5731(15) 0.3824(5) 0.490 0.0990 . .
C30B C Uiso 1.2023(11) 0.5031(17) 0.3965(6) 0.490 0.1260 . .
C38B C Uiso 0.5899(8) 0.4748(14) 0.2932(5) 0.490 0.0630 . .
C39B C Uiso 0.7168(12) 0.4744(12) 0.2408(3) 0.490 0.0460 . .
C40B C Uiso 0.7651(11) 0.5236(13) 0.3125(5) 0.490 0.0490 . .
C19B C Uiso 0.5961(14) 0.4457(16) 0.4871(4) 0.490 0.0770 . .
C20B C Uiso 0.7117(11) 0.4726(16) 0.4309(6) 0.490 0.0820 . .
C28B C Uiso 1.1049(17) 0.5488(16) 0.4542(4) 0.490 0.1080 . .
C18B C Uiso 0.5395(9) 0.3965(13) 0.4160(4) 0.490 0.0500 . .
H102 H Uiso -0.07890 0.00020 0.04980 1.000 0.0580 calc R
H103 H Uiso -0.22060 -0.21100 0.14560 0.510 0.1270 calc R
H104 H Uiso -0.18290 -0.10950 0.16700 0.510 0.1270 calc R
H101 H Uiso -0.09800 0.00610 0.17100 1.000 0.0440 calc R
H109 H Uiso -0.29090 -0.18360 0.08720 0.510 0.1330 calc R
H110 H Uiso -0.23850 -0.11590 0.05410 0.510 0.1330 calc R
H111 H Uiso -0.28460 -0.07190 0.09270 0.510 0.1330 calc R
H105 H Uiso -0.10740 -0.17790 0.15600 0.510 0.1270 calc R
H106 H Uiso -0.11240 -0.23820 0.08270 0.510 0.1250 calc R
H107 H Uiso -0.02150 -0.15600 0.09250 0.510 0.1250 calc R
H108 H Uiso -0.08900 -0.15240 0.05320 0.510 0.1250 calc R
H131 H Uiso 0.71220 0.06520 0.16110 1.000 0.0970 calc R
H132 H Uiso 0.61060 0.06040 0.13740 1.000 0.0970 calc R
H133 H Uiso 0.62230 0.09690 0.18390 1.000 0.0970 calc R
H134 H Uiso 0.38610 0.12300 0.21500 1.000 0.0360 calc R
H135 H Uiso 0.10160 0.01960 0.19980 1.000 0.0400 calc R
H136 H Uiso 0.20460 -0.17710 0.18580 0.510 0.0990 calc R
H137 H Uiso 0.18890 -0.09350 0.15730 0.510 0.0990 calc R
H138 H Uiso 0.12770 -0.11080 0.19750 0.510 0.0990 calc R
H139 H Uiso 0.41780 -0.00290 0.20300 0.510 0.0990 calc R
H140 H Uiso 0.36780 -0.06650 0.16500 0.510 0.0990 calc R
H141 H Uiso 0.38840 -0.11460 0.20640 0.510 0.0990 calc R
H142 H Uiso 0.32140 -0.03650 0.26960 0.510 0.0980 calc R
H143 H Uiso 0.26310 -0.13920 0.25680 0.510 0.0980 calc R
H144 H Uiso 0.20530 -0.05440 0.26610 0.510 0.0980 calc R
H145 H Uiso 0.07870 0.38170 0.09280 1.000 0.1460 calc R
H146 H Uiso -0.02810 0.32000 0.09250 1.000 0.1460 calc R
H147 H Uiso 0.06940 0.39780 0.16350 1.000 0.1830 calc R
H148 H Uiso -0.04420 0.35210 0.15800 1.000 0.1830 calc R
H149 H Uiso 0.01970 0.52580 0.18650 1.000 0.2570 calc R
H150 H Uiso -0.08770 0.53190 0.17030 1.000 0.2570 calc R
H151 H Uiso -0.01420 0.65290 0.12640 1.000 0.2630 calc R
H152 H Uiso -0.00690 0.68300 0.17370 1.000 0.2630 calc R
H153 H Uiso 0.11440 0.69540 0.09500 1.000 0.1270 calc R
H154 H Uiso 0.11160 0.58410 0.09970 1.000 0.1270 calc R
H155 H Uiso 0.27420 0.65200 0.08220 1.000 0.1920 calc R
H156 H Uiso 0.27970 0.73020 0.11820 1.000 0.1920 calc R
H157 H Uiso 0.25020 0.49100 0.10140 1.000 0.1350 calc R
H158 H Uiso 0.22680 0.47800 0.14830 1.000 0.1350 calc R
H159 H Uiso 0.39480 0.48580 0.16110 1.000 0.1280 calc R
H160 H Uiso 0.40910 0.48420 0.11320 1.000 0.1280 calc R
H161 H Uiso 0.18450 0.34180 -0.02180 0.551(6) 0.0750 calc R
H162 H Uiso 0.29540 0.38220 -0.00930 0.551(6) 0.0750 calc R
H163 H Uiso 0.34170 0.53620 -0.01220 0.551(6) 0.0930 calc R
H164 H Uiso 0.31580 0.69200 -0.01500 0.551(6) 0.0970 calc R
H165 H Uiso 0.16240 0.72850 -0.00170 0.551(6) 0.0920 calc R
H166 H Uiso 0.03500 0.60920 0.01440 0.551(6) 0.1530 calc R
H167 H Uiso 0.06090 0.45340 0.01720 0.551(6) 0.1300 calc R
H168 H Uiso 0.12280 0.32240 0.26550 0.503(6) 0.0550 calc R
H169 H Uiso 0.23590 0.36830 0.26860 0.503(6) 0.0550 calc R
H170 H Uiso 0.27790 0.52550 0.27640 0.503(6) 0.0830 calc R
H171 H Uiso 0.23240 0.67430 0.28020 0.503(6) 0.0790 calc R
H172 H Uiso 0.07790 0.69300 0.25700 0.503(6) 0.0770 calc R
H173 H Uiso -0.03100 0.56280 0.23000 0.503(6) 0.0940 calc R
H174 H Uiso 0.01450 0.41390 0.22620 0.503(6) 0.0730 calc R
H112 H Uiso 0.13460 0.01890 0.03790 1.000 0.0750 calc R
H113 H Uiso 0.41900 0.12920 0.04970 1.000 0.0850 calc R
H114 H Uiso 0.45380 -0.00010 0.04690 1.000 0.2210 calc R
H115 H Uiso 0.41900 -0.10800 0.05730 1.000 0.2210 calc R
H116 H Uiso 0.40340 -0.02570 0.08900 1.000 0.2210 calc R
H117 H Uiso 0.35530 -0.03180 -0.01640 1.000 0.2210 calc R
H118 H Uiso 0.24330 -0.07820 -0.01380 1.000 0.2210 calc R
H119 H Uiso 0.32590 -0.13840 -0.00320 1.000 0.2210 calc R
H120 H Uiso 0.24720 -0.17350 0.06380 1.000 0.2210 calc R
H121 H Uiso 0.16650 -0.11220 0.05200 1.000 0.2210 calc R
H122 H Uiso 0.22990 -0.08700 0.09300 1.000 0.2210 calc R
H123 H Uiso 0.59610 0.25610 0.08010 1.000 0.0570 calc R
H124 H Uiso 0.56830 0.24740 0.20170 1.000 0.0470 calc R
H125 H Uiso 0.80010 0.16840 0.10830 1.000 0.1010 calc R
H126 H Uiso 0.76150 0.26210 0.09600 1.000 0.1010 calc R
H127 H Uiso 0.69930 0.16080 0.08350 1.000 0.1010 calc R
H128 H Uiso 0.81630 0.21900 0.17900 1.000 0.0860 calc R
H129 H Uiso 0.72760 0.24820 0.20340 1.000 0.0860 calc R
H130 H Uiso 0.77940 0.31550 0.17000 1.000 0.0860 calc R
H203 H Uiso -0.22820 -0.20870 0.14560 0.490 0.1270 calc R
H204 H Uiso -0.27080 -0.11270 0.14380 0.490 0.1270 calc R
H205 H Uiso -0.17170 -0.11480 0.16850 0.490 0.1270 calc R
H206 H Uiso -0.12220 -0.24600 0.09110 0.490 0.1250 calc R
H207 H Uiso -0.04130 -0.18440 0.12060 0.490 0.1250 calc R
H208 H Uiso -0.04650 -0.16190 0.07360 0.490 0.1250 calc R
H209 H Uiso -0.24310 -0.18510 0.05930 0.490 0.1330 calc R
H210 H Uiso -0.20260 -0.07750 0.05010 0.490 0.1330 calc R
H211 H Uiso -0.28900 -0.10250 0.08100 0.490 0.1330 calc R
H236 H Uiso 0.20050 -0.18360 0.19720 0.490 0.0990 calc R
H237 H Uiso 0.16340 -0.11060 0.16790 0.490 0.0990 calc R
H238 H Uiso 0.12830 -0.11660 0.21370 0.490 0.0990 calc R
H239 H Uiso 0.41240 -0.01020 0.19010 0.490 0.0990 calc R
H240 H Uiso 0.33430 -0.01990 0.15350 0.490 0.0990 calc R
H241 H Uiso 0.36090 -0.11240 0.17300 0.490 0.0990 calc R
H242 H Uiso 0.35270 -0.01350 0.26210 0.490 0.0980 calc R
H243 H Uiso 0.34000 -0.12260 0.24830 0.490 0.0980 calc R
H244 H Uiso 0.25230 -0.08220 0.26900 0.490 0.0980 calc R
H261 H Uiso 0.17450 0.29530 -0.02050 0.449(6) 0.0750 calc R
H262 H Uiso 0.28930 0.33530 -0.01390 0.449(6) 0.0750 calc R
H263 H Uiso 0.15690 0.41780 -0.06640 0.449(6) 0.0930 calc R
H264 H Uiso 0.12850 0.57080 -0.07620 0.449(6) 0.0970 calc R
H265 H Uiso 0.15880 0.68520 -0.02320 0.449(6) 0.0920 calc R
H266 H Uiso 0.21760 0.64670 0.03960 0.449(6) 0.1530 calc R
H267 H Uiso 0.24600 0.49370 0.04940 0.449(6) 0.1300 calc R
H268 H Uiso 0.23350 0.36160 0.26920 0.497(6) 0.0550 calc R
H269 H Uiso 0.11870 0.32560 0.26440 0.497(6) 0.0550 calc R
H270 H Uiso 0.28250 0.51690 0.22330 0.497(6) 0.0830 calc R
H271 H Uiso 0.27070 0.67680 0.22880 0.497(6) 0.0790 calc R
H272 H Uiso 0.13920 0.72430 0.26160 0.497(6) 0.0770 calc R
H273 H Uiso 0.01950 0.61190 0.28880 0.497(6) 0.0940 calc R
H274 H Uiso 0.03140 0.45190 0.28320 0.497(6) 0.0730 calc R
H10B H Uiso 0.33060 0.29650 0.31820 1.000 0.0800 calc R
H10C H Uiso 0.34160 0.32510 0.36550 1.000 0.0800 calc R
H10A H Uiso 0.23970 0.32220 0.34220 1.000 0.0800 calc R
H9A H Uiso 0.15600 0.21600 0.39080 1.000 0.0790 calc R
H9B H Uiso 0.25590 0.21820 0.41550 1.000 0.0790 calc R
H9C H Uiso 0.19140 0.11950 0.40090 1.000 0.0790 calc R
H2 H Uiso 0.39110 0.15730 0.29730 1.000 0.0340 calc R
H4 H Uiso 0.35390 0.10910 0.41530 1.000 0.0380 calc R
H8A H Uiso 0.13900 0.17040 0.31850 1.000 0.0720 calc R
H8B H Uiso 0.17460 0.07250 0.32580 1.000 0.0720 calc R
H8C H Uiso 0.22840 0.14300 0.29400 1.000 0.0720 calc R
H20B H Uiso 0.75940 0.47340 0.43220 0.510 0.1230 calc R
H20C H Uiso 0.67380 0.52350 0.41560 0.510 0.1230 calc R
H22 H Uiso 1.00950 0.38320 0.46350 1.000 0.0550 calc R
H24 H Uiso 1.04900 0.40550 0.34580 1.000 0.0590 calc R
H28A H Uiso 1.06650 0.52560 0.47230 0.510 0.1620 calc R
H28B H Uiso 0.98250 0.54720 0.44240 0.510 0.1620 calc R
H28C H Uiso 1.07980 0.62290 0.44970 0.510 0.1620 calc R
H29A H Uiso 1.09970 0.53300 0.35060 0.510 0.1480 calc R
H29B H Uiso 1.16560 0.61630 0.37700 0.510 0.1480 calc R
H29C H Uiso 1.04990 0.60680 0.37660 0.510 0.1480 calc R
H30A H Uiso 1.23610 0.47470 0.40230 0.510 0.1890 calc R
H30B H Uiso 1.19620 0.44930 0.44620 0.510 0.1890 calc R
H30C H Uiso 1.23760 0.55640 0.43660 0.510 0.1890 calc R
H32 H Uiso 0.85750 0.39100 0.30440 1.000 0.0510 calc R
H34 H Uiso 0.57660 0.28700 0.28110 1.000 0.0370 calc R
H38A H Uiso 0.61310 0.45230 0.33990 0.510 0.0940 calc R
H38B H Uiso 0.54500 0.41330 0.30140 0.510 0.0940 calc R
H38C H Uiso 0.58030 0.52430 0.30900 0.510 0.0940 calc R
H39A H Uiso 0.62950 0.40840 0.23020 0.510 0.0690 calc R
H39B H Uiso 0.72350 0.48820 0.22680 0.510 0.0690 calc R
H39C H Uiso 0.62290 0.51640 0.24060 0.510 0.0690 calc R
H40A H Uiso 0.77980 0.53100 0.33100 0.510 0.0740 calc R
H40B H Uiso 0.75320 0.59640 0.29590 0.510 0.0740 calc R
H40C H Uiso 0.83230 0.52980 0.28840 0.510 0.0740 calc R
H42A H Uiso 0.55460 -0.10340 0.36990 1.000 0.0730 calc R
H42B H Uiso 0.59290 -0.08630 0.32490 1.000 0.0730 calc R
H43A H Uiso 0.75280 -0.06010 0.35110 1.000 0.0840 calc R
H43B H Uiso 0.71110 -0.08590 0.39510 1.000 0.0840 calc R
H45A H Uiso 0.67030 -0.31570 0.38100 1.000 0.0720 calc R
H45B H Uiso 0.70420 -0.22580 0.41090 1.000 0.0720 calc R
H46A H Uiso 0.82540 -0.32450 0.39550 1.000 0.0800 calc R
H46B H Uiso 0.83220 -0.27800 0.35210 1.000 0.0800 calc R
H48A H Uiso 0.99140 -0.21340 0.36910 1.000 0.0910 calc R
H48B H Uiso 0.97680 -0.26220 0.41190 1.000 0.0910 calc R
H49A H Uiso 1.01670 -0.10790 0.44600 1.000 0.0830 calc R
H49B H Uiso 1.10610 -0.13260 0.42070 1.000 0.0830 calc R
H51A H Uiso 1.00440 0.07470 0.42870 1.000 0.0810 calc R
H51B H Uiso 0.91790 -0.01400 0.42280 1.000 0.0810 calc R
H52A H Uiso 0.99170 0.09470 0.35730 1.000 0.0700 calc R
H52B H Uiso 0.89520 0.01650 0.35640 1.000 0.0700 calc R
H62A H Uiso 0.66750 0.01170 0.51520 1.000 0.0530 calc R
H62B H Uiso 0.78330 0.04300 0.51890 1.000 0.0530 calc R
H64 H Uiso 0.59610 -0.14890 0.49620 1.000 0.0550 calc R
H65 H Uiso 0.61590 -0.30920 0.48980 1.000 0.0660 calc R
H66 H Uiso 0.76720 -0.34790 0.49410 1.000 0.0710 calc R
H67 H Uiso 0.90330 -0.23030 0.49930 1.000 0.0690 calc R
H68 H Uiso 0.88480 -0.07190 0.50280 1.000 0.0540 calc R
H72A H Uiso 0.84360 0.08910 0.24170 1.000 0.0520 calc R
H72B H Uiso 0.73420 0.03290 0.23800 1.000 0.0520 calc R
H74 H Uiso 0.70190 -0.13130 0.24490 1.000 0.0840 calc R
H75 H Uiso 0.76090 -0.27480 0.25010 1.000 0.1110 calc R
H76 H Uiso 0.92010 -0.27250 0.26840 1.000 0.1390 calc R
H77 H Uiso 1.02310 -0.13070 0.28260 1.000 0.1150 calc R
H78 H Uiso 0.96720 0.00790 0.27460 1.000 0.0770 calc R
H12 H Uiso 0.51920 0.23140 0.44000 1.000 0.0460 calc R
H14 H Uiso 0.79550 0.35040 0.46420 1.000 0.0580 calc R
H18A H Uiso 0.50930 0.37600 0.40540 0.510 0.0740 calc R
H18B H Uiso 0.50120 0.46310 0.43590 0.510 0.0740 calc R
H18C H Uiso 0.47650 0.35760 0.45090 0.510 0.0740 calc R
H19A H Uiso 0.61410 0.51130 0.49090 0.510 0.1150 calc R
H19B H Uiso 0.70440 0.45920 0.49920 0.510 0.1150 calc R
H19C H Uiso 0.59690 0.40850 0.50890 0.510 0.1150 calc R
H20A H Uiso 0.69500 0.42870 0.39350 0.510 0.1230 calc R
H18D H Uiso 0.55450 0.36130 0.39170 0.490 0.0740 calc R
H18E H Uiso 0.52980 0.45960 0.40870 0.490 0.0740 calc R
H18F H Uiso 0.48020 0.36320 0.42780 0.490 0.0740 calc R
H19D H Uiso 0.58340 0.50980 0.48370 0.490 0.1150 calc R
H19E H Uiso 0.64940 0.44760 0.50700 0.490 0.1150 calc R
H19F H Uiso 0.53760 0.40610 0.49670 0.490 0.1150 calc R
H20D H Uiso 0.72490 0.45190 0.40330 0.490 0.1230 calc R
H20E H Uiso 0.76890 0.47190 0.44850 0.490 0.1230 calc R
H20F H Uiso 0.69710 0.53660 0.43080 0.490 0.1230 calc R
H28D H Uiso 1.09450 0.49690 0.47280 0.490 0.1620 calc R
H28E H Uiso 1.05450 0.58770 0.45790 0.490 0.1620 calc R
H28F H Uiso 1.16890 0.58740 0.45980 0.490 0.1620 calc R
H29D H Uiso 1.06830 0.55520 0.35440 0.490 0.1480 calc R
H29E H Uiso 1.08520 0.63900 0.38830 0.490 0.1480 calc R
H29F H Uiso 0.98550 0.56530 0.38610 0.490 0.1480 calc R
H30D H Uiso 1.19820 0.45150 0.37600 0.490 0.1890 calc R
H30E H Uiso 1.24350 0.49120 0.41940 0.490 0.1890 calc R
H30F H Uiso 1.23040 0.56260 0.38460 0.490 0.1890 calc R
H38D H Uiso 0.57540 0.46700 0.32180 0.490 0.0940 calc R
H38E H Uiso 0.54310 0.43010 0.27650 0.490 0.0940 calc R
H38F H Uiso 0.58540 0.53930 0.28600 0.490 0.0940 calc R
H39D H Uiso 0.66560 0.43830 0.22300 0.490 0.0690 calc R
H39E H Uiso 0.77890 0.45470 0.23490 0.490 0.0690 calc R
H39F H Uiso 0.72170 0.54180 0.23600 0.490 0.0690 calc R
H40D H Uiso 0.75950 0.50480 0.34070 0.490 0.0740 calc R
H40E H Uiso 0.75200 0.58800 0.31070 0.490 0.0740 calc R
H40F H Uiso 0.83090 0.52120 0.30340 0.490 0.0740 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S101 C101 1.797(7) . . yes
S101 C135 1.791(9) . . yes
S102 C105 1.792(8) . . yes
S102 C111 1.765(10) . . yes
S103 C115 1.781(11) . . yes
S103 C121 1.805(10) . . yes
S104 C125 1.785(7) . . yes
S104 C131 1.774(9) . . yes
S1 C35 1.782(8) . . yes
S1 C1 1.790(7) . . yes
S2 C5 1.769(7) . . yes
S2 C11 1.769(8) . . yes
S3 C21 1.773(7) . . yes
S3 C15 1.785(9) . . yes
S4 C31 1.796(7) . . yes
S4 C25 1.780(10) . . yes
O141 C106 1.336(10) . . yes
O141 C142 1.482(12) . . yes
O144 C145 1.481(15) . . yes
O144 C143 1.471(15) . . yes
O147 C146 1.477(18) . . yes
O147 C148 1.373(14) . . yes
O150 C151 1.415(12) . . yes
O150 C149 1.428(14) . . yes
O153 C126 1.401(10) . . yes
O153 C152 1.461(11) . . yes
O161 C116 1.408(14) . . yes
O161 C162 1.50(2) . . yes
O161 C262 1.45(2) . . yes
O171 C172 1.441(8) . . yes
O171 C136 1.400(10) . . yes
O41 C42 1.449(9) . . yes
O41 C6 1.379(10) . . yes
O44 C43 1.430(10) . . yes
O44 C45 1.431(11) . . yes
O47 C46 1.446(10) . . yes
O47 C48 1.370(10) . . yes
O50 C51 1.448(12) . . yes
O50 C49 1.434(11) . . yes
O54 C26 1.385(10) . . yes
O54 C52 1.452(10) . . yes
O61 C16 1.406(9) . . yes
O61 C62 1.442(8) . . yes
O71 C72 1.430(8) . . yes
O71 C36 1.381(8) . . yes
C101 C106 1.417(10) . . no
C101 C102 1.379(11) . . no
C102 C103 1.381(12) . . no
C103 C104 1.395(14) . . no
C103 C107 1.521(11) . . no
C104 C105 1.377(13) . . no
C105 C106 1.399(10) . . no
C107 C109 1.55(2) . . no
C107 C108 1.506(14) . . no
C107 C110 1.532(17) . . no
C107 C208 1.529(17) . . no
C107 C209 1.52(2) . . no
C107 C210 1.552(19) . . no
C111 C112 1.421(16) . . no
C111 C116 1.362(16) . . no
C112 C113 1.400(16) . . no
C113 C114 1.399(18) . . no
C113 C117 1.524(18) . . no
C114 C115 1.406(18) . . no
C115 C116 1.372(14) . . no
C117 C118 1.468(19) . . no
C117 C119 1.486(17) . . no
C117 C120 1.573(19) . . no
C121 C122 1.410(12) . . no
C121 C126 1.362(13) . . no
C122 C123 1.391(12) . . no
C123 C127 1.512(11) . . no
C123 C124 1.418(10) . . no
C124 C125 1.358(12) . . no
C125 C126 1.414(12) . . no
C127 C130 1.551(12) . . no
C127 C129 1.533(11) . . no
C127 C128 1.548(10) . . no
C131 C132 1.380(12) . . no
C131 C136 1.406(12) . . no
C132 C133 1.383(12) . . no
C133 C134 1.387(13) . . no
C133 C137 1.547(10) . . no
C134 C135 1.387(11) . . no
C135 C136 1.392(12) . . no
C137 C138 1.521(18) . . no
C137 C140 1.556(13) . . no
C137 C238 1.53(2) . . no
C137 C139 1.531(14) . . no
C137 C240 1.526(14) . . no
C137 C239 1.548(17) . . no
C142 C143 1.394(18) . . no
C145 C146 1.486(16) . . no
C148 C149 1.569(17) . . no
C151 C152 1.452(15) . . no
C162 C163 1.551(19) . . no
C163 C164 1.3888 . . no
C163 C168 1.3898 . . no
C164 C165 1.3912 . . no
C165 C166 1.3884 . . no
C166 C167 1.3897 . . no
C167 C168 1.3912 . . no
C172 C173 1.4022 . . no
C172 C273 1.5552 . . no
C173 C178 1.3911 . . no
C173 C174 1.3902 . . no
C174 C175 1.3895 . . no
C175 C176 1.3897 . . no
C176 C177 1.3903 . . no
C177 C178 1.3895 . . no
C1 C2 1.390(11) . . no
C1 C6 1.389(12) . . no
C2 C3 1.386(10) . . no
C102 H101 0.9512 . . no
C3 C7 1.518(10) . . no
C3 C4 1.400(10) . . no
C4 C5 1.366(11) . . no
C104 H102 0.9503 . . no
C5 C6 1.393(12) . . no
C7 C8 1.554(10) . . no
C7 C9 1.531(10) . . no
C7 C10 1.548(11) . . no
C108 H104 0.9807 . . no
C108 H103 0.9793 . . no
C108 H105 0.9806 . . no
C109 H108 0.9783 . . no
C109 H106 0.9798 . . no
C109 H107 0.9797 . . no
C110 H111 0.9806 . . no
C110 H110 0.9790 . . no
C110 H109 0.9791 . . no
C11 C12 1.383(10) . . no
C11 C16 1.419(12) . . no
C112 H112 0.9497 . . no
C12 C13 1.374(11) . . no
C13 C14 1.397(14) . . no
C13 C17 1.543(10) . . no
C14 C15 1.361(12) . . no
C114 H113 0.9489 . . no
C15 C16 1.381(11) . . no
C17 C18B 1.532(15) . . no
C17 C19A 1.552(14) . . no
C17 C20A 1.51(2) . . no
C17 C18A 1.523(13) . . no
C17 C19B 1.516(17) . . no
C17 C20B 1.55(2) . . no
C118 H114 0.9805 . . no
C118 H115 0.9803 . . no
C118 H116 0.9791 . . no
C119 H119 0.9812 . . no
C119 H118 0.9785 . . no
C119 H117 0.9796 . . no
C120 H121 0.9803 . . no
C120 H120 0.9798 . . no
C120 H122 0.9787 . . no
C21 C22 1.373(11) . . no
C21 C26 1.402(12) . . no
C22 C23 1.366(13) . . no
C122 H123 0.9493 . . no
C23 C27 1.555(12) . . no
C23 C24 1.354(14) . . no
C124 H124 0.9514 . . no
C24 C25 1.402(12) . . no
C25 C26 1.396(13) . . no
C27 C28A 1.547(19) . . no
C27 C29A 1.505(19) . . no
C27 C30B 1.541(19) . . no
C27 C30A 1.533(19) . . no
C27 C28B 1.500(18) . . no
C27 C29B 1.54(2) . . no
C128 H126 0.9794 . . no
C128 H125 0.9807 . . no
C128 H127 0.9805 . . no
C129 H128 0.9799 . . no
C129 H130 0.9808 . . no
C129 H129 0.9795 . . no
C130 H131 0.9797 . . no
C130 H132 0.9795 . . no
C130 H133 0.9810 . . no
C31 C36 1.391(11) . . no
C31 C32 1.385(12) . . no
C32 C33 1.371(13) . . no
C132 H134 0.9503 . . no
C33 C34 1.383(11) . . no
C33 C37 1.566(10) . . no
C34 C35 1.409(10) . . no
C134 H135 0.9505 . . no
C35 C36 1.394(12) . . no
C37 C40A 1.521(17) . . no
C37 C38A 1.581(15) . . no
C37 C39A 1.511(12) . . no
C37 C40B 1.528(19) . . no
C37 C39B 1.554(13) . . no
C37 C38B 1.516(15) . . no
C138 H137 0.9812 . . no
C138 H136 0.9797 . . no
C138 H138 0.9793 . . no
C139 H140 0.9801 . . no
C139 H139 0.9798 . . no
C139 H141 0.9808 . . no
C140 H143 0.9800 . . no
C140 H144 0.9810 . . no
C140 H142 0.9808 . . no
C142 H146 0.9899 . . no
C42 C43 1.436(12) . . no
C142 H145 0.9912 . . no
C143 H148 0.9903 . . no
C143 H147 0.9899 . . no
C45 C46 1.492(12) . . no
C145 H150 0.9907 . . no
C145 H149 0.9915 . . no
C146 H151 0.9882 . . no
C146 H152 0.9896 . . no
C148 H153 0.9896 . . no
C48 C49 1.550(13) . . no
C148 H154 0.9899 . . no
C149 H155 0.9895 . . no
C149 H156 0.9895 . . no
C51 C52 1.467(12) . . no
C151 H158 0.9899 . . no
C151 H157 0.9921 . . no
C152 H159 0.9898 . . no
C152 H160 0.9911 . . no
C162 H162 0.9907 . . no
C162 H161 0.9898 . . no
C262 C263 1.53(3) . . no
C62 C63 1.510(10) . . no
C63 C64 1.383(12) . . no
C63 C68 1.327(13) . . no
C263 C264 1.3899 . . no
C263 C268 1.3905 . . no
C64 C65 1.416(12) . . no
C264 C265 1.3907 . . no
C164 H163 0.9505 . . no
C65 C66 1.337(17) . . no
C165 H164 0.9499 . . no
C265 C266 1.3900 . . no
C266 C267 1.3896 . . no
C66 C67 1.369(16) . . no
C166 H165 0.9512 . . no
C267 C268 1.3892 . . no
C167 H166 0.9505 . . no
C67 C68 1.394(15) . . no
C168 H167 0.9499 . . no
C72 C73 1.496(12) . . no
C172 H269 0.9891 . . no
C172 H168 0.9898 . . no
C172 H169 0.9907 . . no
C172 H268 0.9900 . . no
C73 C74 1.366(14) . . no
C73 C78 1.351(16) . . no
C273 C274 1.3899 . . no
C273 C278 1.3890 . . no
C174 H170 0.9500 . . no
C74 C75 1.407(17) . . no
C274 C275 1.3902 . . no
C175 H171 0.9498 . . no
C275 C276 1.3890 . . no
C75 C76 1.34(3) . . no
C176 H172 0.9511 . . no
C76 C77 1.37(2) . . no
C276 C277 1.3913 . . no
C277 C278 1.3904 . . no
C177 H173 0.9500 . . no
C77 C78 1.351(19) . . no
C178 H174 0.9507 . . no
C2 H2 0.9522 . . no
C4 H4 0.9487 . . no
C8 H8B 0.9797 . . no
C8 H8C 0.9807 . . no
C8 H8A 0.9804 . . no
C208 H203 0.9789 . . no
C208 H204 0.9807 . . no
C208 H205 0.9799 . . no
C209 H206 0.9800 . . no
C209 H207 0.9816 . . no
C209 H208 0.9808 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9797 . . no
C9 H9A 0.9794 . . no
C210 H209 0.9860 . . no
C210 H210 0.9750 . . no
C10 H10A 0.9796 . . no
C10 H10B 0.9804 . . no
C10 H10C 0.9795 . . no
C210 H211 0.9767 . . no
C12 H12 0.9511 . . no
C14 H14 0.9506 . . no
C18A H18B 0.9800 . . no
C18A H18C 0.9800 . . no
C18A H18A 0.9799 . . no
C18B H18E 0.9809 . . no
C18B H18F 0.9805 . . no
C18B H18D 0.9790 . . no
C19A H19C 0.9795 . . no
C19A H19B 0.9790 . . no
C19A H19A 0.9806 . . no
C19B H19F 0.9799 . . no
C19B H19D 0.9806 . . no
C19B H19E 0.9806 . . no
C20A H20A 0.9797 . . no
C20A H20C 0.9806 . . no
C20A H20B 0.9788 . . no
C20B H20D 0.9799 . . no
C20B H20F 0.9786 . . no
C20B H20E 0.9816 . . no
C22 H22 0.9499 . . no
C24 H24 0.9494 . . no
C28A H28C 0.9796 . . no
C28A H28A 0.9799 . . no
C28A H28B 0.9803 . . no
C28B H28E 0.9798 . . no
C28B H28F 0.9797 . . no
C28B H28D 0.9804 . . no
C29A H29C 0.9814 . . no
C29A H29A 0.9801 . . no
C29A H29B 0.9789 . . no
C29B H29E 0.9792 . . no
C29B H29F 0.9796 . . no
C29B H29D 0.9788 . . no
C30A H30A 0.9801 . . no
C30A H30B 0.9790 . . no
C30A H30C 0.9795 . . no
C30B H30E 0.9805 . . no
C30B H30D 0.9801 . . no
C30B H30F 0.9807 . . no
C32 H32 0.9505 . . no
C34 H34 0.9492 . . no
C238 H236 0.9809 . . no
C238 H237 0.9796 . . no
C238 H238 0.9807 . . no
C38A H38A 0.9806 . . no
C38A H38B 0.9785 . . no
C38A H38C 0.9794 . . no
C38B H38E 0.9808 . . no
C38B H38F 0.9808 . . no
C38B H38D 0.9777 . . no
C239 H239 0.9796 . . no
C239 H240 0.9799 . . no
C239 H241 0.9811 . . no
C39A H39B 0.9807 . . no
C39A H39C 0.9793 . . no
C39A H39A 0.9803 . . no
C39B H39F 0.9816 . . no
C39B H39D 0.9807 . . no
C39B H39E 0.9798 . . no
C240 H244 0.9792 . . no
C240 H243 0.9789 . . no
C240 H242 0.9801 . . no
C40A H40B 0.9807 . . no
C40A H40C 0.9815 . . no
C40A H40A 0.9795 . . no
C40B H40E 0.9804 . . no
C40B H40D 0.9819 . . no
C40B H40F 0.9796 . . no
C42 H42B 0.9891 . . no
C42 H42A 0.9908 . . no
C43 H43A 0.9895 . . no
C43 H43B 0.9889 . . no
C45 H45B 0.9894 . . no
C45 H45A 0.9908 . . no
C46 H46A 0.9902 . . no
C46 H46B 0.9899 . . no
C48 H48A 0.9885 . . no
C48 H48B 0.9894 . . no
C49 H49B 0.9892 . . no
C49 H49A 0.9905 . . no
C51 H51B 0.9898 . . no
C51 H51A 0.9909 . . no
C52 H52A 0.9907 . . no
C52 H52B 0.9891 . . no
C62 H62A 0.9893 . . no
C62 H62B 0.9892 . . no
C262 H262 0.9843 . . no
C262 H261 0.9951 . . no
C264 H263 0.9504 . . no
C64 H64 0.9506 . . no
C65 H65 0.9503 . . no
C265 H264 0.9495 . . no
C266 H265 0.9505 . . no
C66 H66 0.9506 . . no
C267 H266 0.9501 . . no
C67 H67 0.9504 . . no
C68 H68 0.9497 . . no
C268 H267 0.9499 . . no
C72 H72A 0.9899 . . no
C72 H72B 0.9887 . . no
C74 H74 0.9500 . . no
C274 H270 0.9492 . . no
C75 H75 0.9492 . . no
C275 H271 0.9509 . . no
C276 H272 0.9497 . . no
C76 H76 0.9502 . . no
C77 H77 0.9496 . . no
C277 H273 0.9504 . . no
C78 H78 0.9497 . . no
C278 H274 0.9517 . . no
