#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100203.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_4100203
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053202+
_journal_year                    2005
_chemical_formula_sum            'C95 H151 B F16 Si10'
_chemical_formula_weight         1888.87
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.6400(3)
_cell_length_b                   13.6490(10)
_cell_length_c                   20.0090(17)
_cell_measurement_temperature    120.0(1)
_cell_volume                     10825.8(12)
_diffrn_ambient_temperature      120.0(1)
_exptl_crystal_density_diffrn    1.159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
Si1 Si 0.16793(5) 0.37296(15) 0.13772(19) 0.0421(5) Uani 1 1 d . . .
Si2 Si 0.12779(5) 0.34052(14) 0.21194(18) 0.0392(5) Uani 1 1 d . . .
Si3 Si 0.18042(5) 0.36219(17) 0.24550(19) 0.0497(6) Uani 1 1 d D . .
Si4 Si 0.18399(6) 0.41124(16) 0.02571(19) 0.0477(5) Uani 1 1 d . . .
Si5 Si 0.06976(5) 0.32037(13) 0.24051(18) 0.0372(5) Uani 1 1 d . . .
Si6 Si 0.22624(7) 0.3628(2) 0.32242(19) 0.0483(7) Uani 0.685(3) 1 d PD . .
Si7 Si 0.40059(5) 0.38513(14) -0.09602(19) 0.0438(5) Uani 1 1 d . . .
Si8 Si 0.23241(6) -0.11434(15) 0.19434(19) 0.0470(5) Uani 1 1 d . . .
Si9 Si 0.41652(6) 0.43529(14) 0.3830(2) 0.0469(6) Uani 1 1 d . . .
Si10 Si 0.46859(9) -0.2774(2) 0.1610(2) 0.0441(7) Uani 0.556(3) 1 d PD . .
Si86 Si 0.20854(14) 0.3893(4) 0.3491(2) 0.0483(7) Uani 0.315(3) 1 d PD . .
Si90 Si 0.44487(11) -0.3114(3) 0.1420(3) 0.0441(7) Uani 0.444(3) 1 d PD . .
F1 F 0.31986(10) 0.2013(3) 0.0679(3) 0.0492(11) Uani 1 1 d . . .
F2 F 0.33199(10) 0.3136(3) -0.0343(3) 0.0572(13) Uani 1 1 d . . .
F3 F 0.44894(10) 0.3090(3) 0.0159(3) 0.0464(11) Uani 1 1 d . . .
F4 F 0.43742(9) 0.1894(3) 0.1155(3) 0.0429(10) Uani 1 1 d . . .
F5 F 0.33703(10) 0.0050(3) 0.0614(3) 0.0467(10) Uani 1 1 d . . .
F6 F 0.27970(11) -0.0863(3) 0.0724(3) 0.0515(11) Uani 1 1 d . . .
F7 F 0.27155(11) 0.0182(3) 0.2982(3) 0.0535(12) Uani 1 1 d . . .
F8 F 0.32823(10) 0.1102(3) 0.2872(3) 0.0429(10) Uani 1 1 d . . .
F9 F 0.33528(9) 0.2786(3) 0.2065(3) 0.0433(10) Uani 1 1 d . . .
F10 F 0.35025(10) 0.4096(3) 0.2976(3) 0.0510(12) Uani 1 1 d . . .
F11 F 0.45472(9) 0.2496(3) 0.3346(3) 0.0438(10) Uani 1 1 d . . .
F12 F 0.43866(9) 0.1147(3) 0.2492(3) 0.0422(10) Uani 1 1 d . . .
F13 F 0.41100(12) 0.0225(3) 0.0412(3) 0.0499(11) Uani 1 1 d . . .
F14 F 0.44247(18) -0.1448(4) 0.0400(3) 0.092(2) Uani 1 1 d . . .
F15 F 0.41609(13) -0.1935(3) 0.2682(3) 0.0607(13) Uani 1 1 d . . .
F16 F 0.38508(10) -0.0245(3) 0.2711(3) 0.0427(10) Uani 1 1 d . . .
C1 C 0.2317(3) 0.4223(10) 0.0300(6) 0.088(4) Uani 1 1 d . . .
C2 C 0.2477(3) 0.4408(11) -0.0398(7) 0.113(5) Uani 1 1 d . . .
H2A H 0.2392 0.5012 -0.0578 0.170 Uiso 1 1 calc R . .
H2B H 0.2420 0.3879 -0.0693 0.170 Uiso 1 1 calc R . .
H2C H 0.2718 0.4449 -0.0355 0.170 Uiso 1 1 calc R . .
C3 C 0.2474(4) 0.3247(19) 0.0545(12) 0.245(17) Uani 1 1 d . . .
H3A H 0.2381 0.3080 0.0973 0.368 Uiso 1 1 calc R . .
H3B H 0.2714 0.3320 0.0584 0.368 Uiso 1 1 calc R . .
H3C H 0.2423 0.2736 0.0231 0.368 Uiso 1 1 calc R . .
C4 C 0.2433(4) 0.5045(18) 0.0760(9) 0.184(11) Uani 1 1 d . . .
H4A H 0.2337 0.4953 0.1196 0.277 Uiso 1 1 calc R . .
H4B H 0.2361 0.5664 0.0582 0.277 Uiso 1 1 calc R . .
H4C H 0.2675 0.5035 0.0792 0.277 Uiso 1 1 calc R . .
C5 C 0.1644(3) 0.3073(7) -0.0285(6) 0.077(3) Uani 1 1 d . . .
C6 C 0.1716(6) 0.3206(19) -0.1012(8) 0.230(14) Uani 1 1 d . . .
H6A H 0.1955 0.3260 -0.1079 0.345 Uiso 1 1 calc R . .
H6B H 0.1607 0.3792 -0.1169 0.345 Uiso 1 1 calc R . .
H6C H 0.1631 0.2653 -0.1257 0.345 Uiso 1 1 calc R . .
C7 C 0.1825(9) 0.2130(11) -0.0127(14) 0.31(2) Uani 1 1 d . . .
H7A H 0.2062 0.2210 -0.0208 0.459 Uiso 1 1 calc R . .
H7B H 0.1739 0.1615 -0.0405 0.459 Uiso 1 1 calc R . .
H7C H 0.1789 0.1965 0.0334 0.459 Uiso 1 1 calc R . .
C8 C 0.1284(4) 0.2958(15) -0.0182(10) 0.192(11) Uani 1 1 d . . .
H8A H 0.1170 0.3544 -0.0320 0.288 Uiso 1 1 calc R . .
H8B H 0.1240 0.2839 0.0282 0.288 Uiso 1 1 calc R . .
H8C H 0.1204 0.2414 -0.0442 0.288 Uiso 1 1 calc R . .
C9 C 0.1623(3) 0.5342(6) 0.0108(5) 0.062(2) Uani 1 1 d . . .
C10 C 0.1693(4) 0.5735(11) -0.0576(8) 0.138(7) Uani 1 1 d . . .
H10A H 0.1632 0.5254 -0.0905 0.206 Uiso 1 1 calc R . .
H10B H 0.1929 0.5884 -0.0617 0.206 Uiso 1 1 calc R . .
H10C H 0.1564 0.6320 -0.0647 0.206 Uiso 1 1 calc R . .
C11 C 0.1244(3) 0.5290(10) 0.0164(10) 0.142(7) Uani 1 1 d . . .
H11A H 0.1183 0.5035 0.0595 0.212 Uiso 1 1 calc R . .
H11B H 0.1157 0.4869 -0.0179 0.212 Uiso 1 1 calc R . .
H11C H 0.1151 0.5935 0.0113 0.212 Uiso 1 1 calc R . .
C12 C 0.1700(7) 0.6081(10) 0.0652(13) 0.263(18) Uani 1 1 d . . .
H12A H 0.1648 0.5803 0.1080 0.394 Uiso 1 1 calc R . .
H12B H 0.1566 0.6659 0.0583 0.394 Uiso 1 1 calc R . .
H12C H 0.1935 0.6251 0.0636 0.394 Uiso 1 1 calc R . .
C13 C 0.07047(19) 0.3131(5) 0.3362(5) 0.0465(19) Uani 1 1 d . . .
C14 C 0.0953(2) 0.2361(7) 0.3622(5) 0.064(3) Uani 1 1 d . . .
H14A H 0.1175 0.2504 0.3458 0.096 Uiso 1 1 calc R . .
H14B H 0.0885 0.1724 0.3470 0.096 Uiso 1 1 calc R . .
H14C H 0.0955 0.2372 0.4102 0.096 Uiso 1 1 calc R . .
C15 C 0.0800(3) 0.4125(7) 0.3674(5) 0.066(3) Uani 1 1 d . . .
H15A H 0.1016 0.4328 0.3507 0.100 Uiso 1 1 calc R . .
H15B H 0.0811 0.4061 0.4152 0.100 Uiso 1 1 calc R . .
H15C H 0.0633 0.4605 0.3558 0.100 Uiso 1 1 calc R . .
C16 C 0.0359(2) 0.2829(7) 0.3645(5) 0.069(3) Uani 1 1 d . . .
H16A H 0.0190 0.3285 0.3496 0.104 Uiso 1 1 calc R . .
H16B H 0.0368 0.2832 0.4125 0.104 Uiso 1 1 calc R . .
H16C H 0.0302 0.2184 0.3491 0.104 Uiso 1 1 calc R . .
C17 C 0.0504(2) 0.4386(6) 0.2044(5) 0.055(2) Uani 1 1 d . . .
C18 C 0.0163(2) 0.4647(7) 0.2405(7) 0.081(3) Uani 1 1 d . . .
H18A H 0.0198 0.4662 0.2880 0.121 Uiso 1 1 calc R . .
H18B H -0.0004 0.4161 0.2299 0.121 Uiso 1 1 calc R . .
H18C H 0.0086 0.5278 0.2257 0.121 Uiso 1 1 calc R . .
C19 C 0.0466(3) 0.4366(7) 0.1297(6) 0.077(3) Uani 1 1 d . . .
H19A H 0.0320 0.3837 0.1171 0.115 Uiso 1 1 calc R . .
H19B H 0.0683 0.4274 0.1094 0.115 Uiso 1 1 calc R . .
H19C H 0.0371 0.4975 0.1147 0.115 Uiso 1 1 calc R . .
C20 C 0.0744(2) 0.5286(5) 0.2188(6) 0.065(3) Uani 1 1 d . . .
H20A H 0.0778 0.5350 0.2661 0.098 Uiso 1 1 calc R . .
H20B H 0.0643 0.5874 0.2017 0.098 Uiso 1 1 calc R . .
H20C H 0.0958 0.5181 0.1973 0.098 Uiso 1 1 calc R . .
C21 C 0.0547(2) 0.2050(6) 0.1959(5) 0.061(2) Uani 1 1 d . . .
C22 C 0.0667(3) 0.1117(6) 0.2297(7) 0.093(4) Uani 1 1 d . . .
H22A H 0.0595 0.1116 0.2755 0.140 Uiso 1 1 calc R . .
H22B H 0.0909 0.1086 0.2279 0.140 Uiso 1 1 calc R . .
H22C H 0.0574 0.0560 0.2071 0.140 Uiso 1 1 calc R . .
C23 C 0.0150(3) 0.2034(9) 0.1942(8) 0.110(5) Uani 1 1 d . . .
H23A H 0.0069 0.2607 0.1714 0.166 Uiso 1 1 calc R . .
H23B H 0.0064 0.2028 0.2391 0.166 Uiso 1 1 calc R . .
H23C H 0.0074 0.1459 0.1710 0.166 Uiso 1 1 calc R . .
C24 C 0.0665(3) 0.2011(7) 0.1238(6) 0.086(4) Uani 1 1 d . . .
H24A H 0.0589 0.2587 0.1007 0.129 Uiso 1 1 calc R . .
H24B H 0.0573 0.1439 0.1025 0.129 Uiso 1 1 calc R . .
H24C H 0.0907 0.1983 0.1225 0.129 Uiso 1 1 calc R . .
C25 C 0.2633(3) 0.3046(5) 0.2792(7) 0.077(4) Uani 0.685(3) 1 d PD . .
H25A H 0.2611 0.3134 0.2318 0.115 Uiso 0.685(3) 1 calc PR . .
H25B H 0.2638 0.2359 0.2894 0.115 Uiso 0.685(3) 1 calc PR . .
H25C H 0.2837 0.3349 0.2944 0.115 Uiso 0.685(3) 1 calc PR . .
C26 C 0.21223(15) 0.2833(5) 0.3939(3) 0.064(2) Uani 0.685(3) 1 d PD . .
C27 C 0.2411(3) 0.2686(10) 0.4432(5) 0.092(2) Uani 0.685(3) 1 d PD . .
H27A H 0.2486 0.3311 0.4594 0.137 Uiso 0.685(3) 1 calc PR . .
H27B H 0.2595 0.2361 0.4211 0.137 Uiso 0.685(3) 1 calc PR . .
H27C H 0.2335 0.2293 0.4800 0.137 Uiso 0.685(3) 1 calc PR . .
C28 C 0.2011(4) 0.1833(6) 0.3682(6) 0.092(2) Uani 0.685(3) 1 d PD . .
H28A H 0.2195 0.1523 0.3454 0.137 Uiso 0.685(3) 1 calc PR . .
H28B H 0.1825 0.1913 0.3378 0.137 Uiso 0.685(3) 1 calc PR . .
H28C H 0.1941 0.1432 0.4052 0.137 Uiso 0.685(3) 1 calc PR . .
C29 C 0.1831(3) 0.3317(9) 0.4313(6) 0.092(2) Uani 0.685(3) 1 d PD . .
H29A H 0.1903 0.3943 0.4480 0.137 Uiso 0.685(3) 1 calc PR . .
H29B H 0.1764 0.2908 0.4680 0.137 Uiso 0.685(3) 1 calc PR . .
H29C H 0.1644 0.3405 0.4014 0.137 Uiso 0.685(3) 1 calc PR . .
C30 C 0.23539(15) 0.4958(5) 0.3386(3) 0.064(2) Uani 0.685(3) 1 d PD . .
C31 C 0.2519(4) 0.5422(6) 0.2775(7) 0.092(2) Uani 0.685(3) 1 d PD . .
H31A H 0.2533 0.4947 0.2422 0.137 Uiso 0.685(3) 1 calc PR . .
H31B H 0.2742 0.5641 0.2890 0.137 Uiso 0.685(3) 1 calc PR . .
H31C H 0.2387 0.5970 0.2628 0.137 Uiso 0.685(3) 1 calc PR . .
C32 C 0.2035(3) 0.5484(6) 0.3617(10) 0.092(2) Uani 0.685(3) 1 d PD . .
H32A H 0.1857 0.5367 0.3302 0.137 Uiso 0.685(3) 1 calc PR . .
H32B H 0.2078 0.6175 0.3646 0.137 Uiso 0.685(3) 1 calc PR . .
H32C H 0.1969 0.5240 0.4048 0.137 Uiso 0.685(3) 1 calc PR . .
C33 C 0.2630(4) 0.5062(7) 0.3911(8) 0.092(2) Uani 0.685(3) 1 d PD . .
H33A H 0.2822 0.4676 0.3783 0.137 Uiso 0.685(3) 1 calc PR . .
H33B H 0.2547 0.4838 0.4335 0.137 Uiso 0.685(3) 1 calc PR . .
H33C H 0.2695 0.5738 0.3947 0.137 Uiso 0.685(3) 1 calc PR . .
C34 C 0.37815(16) 0.1852(5) 0.0961(4) 0.0343(16) Uani 1 1 d . . .
C35 C 0.35314(15) 0.2246(5) 0.0569(4) 0.0391(17) Uani 1 1 d . . .
C36 C 0.35936(18) 0.2841(5) 0.0034(4) 0.0429(18) Uani 1 1 d . . .
C37 C 0.39123(18) 0.3174(5) -0.0158(5) 0.0416(18) Uani 1 1 d . . .
C38 C 0.41600(16) 0.2824(5) 0.0279(4) 0.0374(17) Uani 1 1 d . . .
C39 C 0.41009(17) 0.2198(5) 0.0791(4) 0.0387(17) Uani 1 1 d . . .
C40 C 0.3654(2) 0.4686(6) -0.1184(6) 0.066(3) Uani 1 1 d . . .
H40A H 0.3709 0.5031 -0.1587 0.099 Uiso 1 1 calc R . .
H40B H 0.3619 0.5148 -0.0829 0.099 Uiso 1 1 calc R . .
H40C H 0.3452 0.4311 -0.1251 0.099 Uiso 1 1 calc R . .
C41 C 0.4400(2) 0.4609(5) -0.0895(5) 0.055(2) Uani 1 1 d . . .
H41A H 0.4438 0.4944 -0.1310 0.083 Uiso 1 1 calc R . .
H41B H 0.4588 0.4191 -0.0799 0.083 Uiso 1 1 calc R . .
H41C H 0.4374 0.5081 -0.0542 0.083 Uiso 1 1 calc R . .
C42 C 0.4068(2) 0.2871(6) -0.1606(5) 0.050(2) Uani 1 1 d . . .
C43 C 0.3748(2) 0.2247(6) -0.1705(6) 0.069(3) Uani 1 1 d . . .
H43A H 0.3564 0.2664 -0.1834 0.103 Uiso 1 1 calc R . .
H43B H 0.3693 0.1920 -0.1294 0.103 Uiso 1 1 calc R . .
H43C H 0.3787 0.1770 -0.2049 0.103 Uiso 1 1 calc R . .
C44 C 0.4158(2) 0.3356(6) -0.2280(5) 0.058(2) Uani 1 1 d . . .
H44A H 0.3978 0.3784 -0.2414 0.087 Uiso 1 1 calc R . .
H44B H 0.4189 0.2858 -0.2613 0.087 Uiso 1 1 calc R . .
H44C H 0.4362 0.3726 -0.2232 0.087 Uiso 1 1 calc R . .
C45 C 0.4353(2) 0.2186(6) -0.1396(5) 0.058(2) Uani 1 1 d . . .
H45A H 0.4297 0.1880 -0.0979 0.087 Uiso 1 1 calc R . .
H45B H 0.4558 0.2556 -0.1345 0.087 Uiso 1 1 calc R . .
H45C H 0.4385 0.1693 -0.1732 0.087 Uiso 1 1 calc R . .
C46 C 0.33626(17) 0.0653(5) 0.1722(4) 0.0340(15) Uani 1 1 d . . .
C47 C 0.32076(18) 0.0134(5) 0.1211(4) 0.0384(17) Uani 1 1 d . . .
C48 C 0.29138(18) -0.0379(5) 0.1276(4) 0.0392(17) Uani 1 1 d . . .
C49 C 0.27248(19) -0.0400(5) 0.1862(4) 0.0414(17) Uani 1 1 d . . .
C50 C 0.28736(17) 0.0140(5) 0.2365(4) 0.0400(17) Uani 1 1 d . . .
C51 C 0.31704(17) 0.0639(5) 0.2308(4) 0.0354(16) Uani 1 1 d . . .
C52 C 0.2379(2) -0.2327(6) 0.1495(6) 0.064(3) Uani 1 1 d . . .
H52A H 0.2176 -0.2707 0.1533 0.097 Uiso 1 1 calc R . .
H52B H 0.2563 -0.2683 0.1689 0.097 Uiso 1 1 calc R . .
H52C H 0.2425 -0.2202 0.1032 0.097 Uiso 1 1 calc R . .
C53 C 0.2253(3) -0.1448(8) 0.2839(5) 0.074(3) Uani 1 1 d . . .
H53A H 0.2050 -0.1826 0.2882 0.111 Uiso 1 1 calc R . .
H53B H 0.2232 -0.0854 0.3092 0.111 Uiso 1 1 calc R . .
H53C H 0.2440 -0.1822 0.3004 0.111 Uiso 1 1 calc R . .
C54 C 0.1959(2) -0.0422(6) 0.1595(5) 0.054(2) Uani 1 1 d . . .
C55 C 0.1643(2) -0.1022(8) 0.1672(6) 0.074(3) Uani 1 1 d . . .
H55A H 0.1605 -0.1155 0.2137 0.111 Uiso 1 1 calc R . .
H55B H 0.1667 -0.1628 0.1434 0.111 Uiso 1 1 calc R . .
H55C H 0.1454 -0.0664 0.1495 0.111 Uiso 1 1 calc R . .
C56 C 0.1925(3) 0.0544(8) 0.1977(7) 0.093(4) Uani 1 1 d . . .
H56A H 0.1894 0.0410 0.2444 0.140 Uiso 1 1 calc R . .
H56B H 0.1734 0.0902 0.1811 0.140 Uiso 1 1 calc R . .
H56C H 0.2126 0.0927 0.1917 0.140 Uiso 1 1 calc R . .
C57 C 0.2012(2) -0.0222(8) 0.0848(5) 0.069(3) Uani 1 1 d . . .
H57A H 0.2033 -0.0833 0.0614 0.103 Uiso 1 1 calc R . .
H57B H 0.2214 0.0156 0.0787 0.103 Uiso 1 1 calc R . .
H57C H 0.1823 0.0134 0.0675 0.103 Uiso 1 1 calc R . .
C58 C 0.38513(16) 0.1868(5) 0.2226(4) 0.0341(16) Uani 1 1 d . . .
C59 C 0.36526(15) 0.2673(5) 0.2393(4) 0.0362(16) Uani 1 1 d . . .
C60 C 0.37353(18) 0.3376(5) 0.2854(4) 0.0390(17) Uani 1 1 d . . .
C61 C 0.40359(16) 0.3386(5) 0.3210(4) 0.0384(17) Uani 1 1 d . . .
C62 C 0.42445(15) 0.2592(5) 0.3039(4) 0.0378(17) Uani 1 1 d . . .
C63 C 0.41507(16) 0.1878(5) 0.2593(4) 0.0360(16) Uani 1 1 d . . .
C64 C 0.4626(2) 0.4601(6) 0.3752(6) 0.066(3) Uani 1 1 d . . .
H64A H 0.4674 0.4842 0.3311 0.099 Uiso 1 1 calc R . .
H64B H 0.4749 0.4006 0.3828 0.099 Uiso 1 1 calc R . .
H64C H 0.4691 0.5082 0.4077 0.099 Uiso 1 1 calc R . .
C65 C 0.3934(2) 0.5526(6) 0.3670(6) 0.075(3) Uani 1 1 d . . .
H65A H 0.3993 0.5769 0.3235 0.112 Uiso 1 1 calc R . .
H65B H 0.3996 0.6000 0.4002 0.112 Uiso 1 1 calc R . .
H65C H 0.3695 0.5409 0.3690 0.112 Uiso 1 1 calc R . .
C66 C 0.4052(2) 0.3871(6) 0.4688(5) 0.059(2) Uani 1 1 d . . .
C67 C 0.4235(3) 0.2923(7) 0.4829(6) 0.078(3) Uani 1 1 d . . .
H67A H 0.4178 0.2450 0.4493 0.117 Uiso 1 1 calc R . .
H67B H 0.4169 0.2680 0.5260 0.117 Uiso 1 1 calc R . .
H67C H 0.4474 0.3037 0.4825 0.117 Uiso 1 1 calc R . .
C68 C 0.3671(3) 0.3675(9) 0.4722(6) 0.084(3) Uani 1 1 d . . .
H68A H 0.3550 0.4270 0.4628 0.125 Uiso 1 1 calc R . .
H68B H 0.3612 0.3448 0.5161 0.125 Uiso 1 1 calc R . .
H68C H 0.3611 0.3186 0.4398 0.125 Uiso 1 1 calc R . .
C69 C 0.4146(3) 0.4660(9) 0.5216(6) 0.096(4) Uani 1 1 d . . .
H69A H 0.4032 0.5261 0.5114 0.144 Uiso 1 1 calc R . .
H69B H 0.4386 0.4767 0.5208 0.144 Uiso 1 1 calc R . .
H69C H 0.4080 0.4438 0.5652 0.144 Uiso 1 1 calc R . .
C70 C 0.39672(18) 0.0131(4) 0.1570(4) 0.0371(16) Uani 1 1 d . . .
C71 C 0.4120(2) -0.0275(5) 0.1007(4) 0.049(2) Uani 1 1 d . . .
C72 C 0.4284(3) -0.1155(6) 0.0994(5) 0.071(3) Uani 1 1 d . . .
C73 C 0.4349(2) -0.1730(6) 0.1572(5) 0.081(4) Uani 1 1 d D . .
C74 C 0.4165(2) -0.1399(5) 0.2112(5) 0.049(2) Uani 1 1 d . . .
C75 C 0.39974(17) -0.0508(5) 0.2124(4) 0.0384(17) Uani 1 1 d . . .
C76 C 0.5063(3) -0.2418(9) 0.1110(8) 0.060(3) Uani 0.556(3) 1 d PD . .
H76A H 0.4996 -0.2296 0.0656 0.090 Uiso 0.556(3) 1 calc PR . .
H76B H 0.5225 -0.2939 0.1121 0.090 Uiso 0.556(3) 1 calc PR . .
H76C H 0.5161 -0.1835 0.1296 0.090 Uiso 0.556(3) 1 calc PR . .
C77 C 0.4815(4) -0.3008(8) 0.2491(6) 0.060(3) Uani 0.556(3) 1 d PD . .
H77A H 0.4620 -0.3183 0.2750 0.090 Uiso 0.556(3) 1 calc PR . .
H77B H 0.4915 -0.2428 0.2674 0.090 Uiso 0.556(3) 1 calc PR . .
H77C H 0.4975 -0.3535 0.2503 0.090 Uiso 0.556(3) 1 calc PR . .
C78 C 0.44826(18) -0.3926(7) 0.1238(4) 0.055(3) Uani 0.556(3) 1 d PD . .
C79 C 0.4296(3) -0.3632(10) 0.0590(5) 0.065(2) Uani 0.556(3) 1 d PD . .
H79A H 0.4122 -0.3168 0.0694 0.097 Uiso 0.556(3) 1 calc PR . .
H79B H 0.4197 -0.4203 0.0391 0.097 Uiso 0.556(3) 1 calc PR . .
H79C H 0.4453 -0.3342 0.0283 0.097 Uiso 0.556(3) 1 calc PR . .
C80 C 0.4232(3) -0.4346(7) 0.1755(6) 0.065(2) Uani 0.556(3) 1 d PD . .
H80A H 0.4058 -0.3874 0.1842 0.097 Uiso 0.556(3) 1 calc PR . .
H80B H 0.4350 -0.4490 0.2163 0.097 Uiso 0.556(3) 1 calc PR . .
H80C H 0.4133 -0.4936 0.1583 0.097 Uiso 0.556(3) 1 calc PR . .
C81 C 0.4765(3) -0.4673(7) 0.1085(6) 0.065(2) Uani 0.556(3) 1 d PD . .
H81A H 0.4914 -0.4407 0.0754 0.097 Uiso 0.556(3) 1 calc PR . .
H81B H 0.4666 -0.5269 0.0920 0.097 Uiso 0.556(3) 1 calc PR . .
H81C H 0.4889 -0.4809 0.1486 0.097 Uiso 0.556(3) 1 calc PR . .
C82 C 0.1763(4) 0.3745(10) 0.4172(6) 0.077(4) Uani 0.315(3) 1 d PD . .
H82A H 0.1685 0.3080 0.4180 0.115 Uiso 0.315(3) 1 calc PR . .
H82B H 0.1576 0.4176 0.4089 0.115 Uiso 0.315(3) 1 calc PR . .
H82C H 0.1864 0.3905 0.4595 0.115 Uiso 0.315(3) 1 calc PR . .
C83 C 0.2408(3) 0.2890(8) 0.3552(4) 0.064(2) Uani 0.315(3) 1 d PD . .
C84 C 0.2235(5) 0.1900(7) 0.364(2) 0.092(2) Uani 0.315(3) 1 d PD . .
H84A H 0.2104 0.1903 0.4039 0.137 Uiso 0.315(3) 1 calc PR . .
H84B H 0.2403 0.1393 0.3662 0.137 Uiso 0.315(3) 1 calc PR . .
H84C H 0.2090 0.1781 0.3260 0.137 Uiso 0.315(3) 1 calc PR . .
C85 C 0.2669(6) 0.3136(16) 0.4088(14) 0.092(2) Uani 0.315(3) 1 d PD . .
H85A H 0.2557 0.3218 0.4510 0.137 Uiso 0.315(3) 1 calc PR . .
H85B H 0.2783 0.3731 0.3970 0.137 Uiso 0.315(3) 1 calc PR . .
H85C H 0.2830 0.2612 0.4120 0.137 Uiso 0.315(3) 1 calc PR . .
C86 C 0.2557(7) 0.267(2) 0.2865(8) 0.092(2) Uani 0.315(3) 1 d PD . .
H86A H 0.2380 0.2476 0.2566 0.137 Uiso 0.315(3) 1 calc PR . .
H86B H 0.2720 0.2154 0.2902 0.137 Uiso 0.315(3) 1 calc PR . .
H86C H 0.2665 0.3250 0.2694 0.137 Uiso 0.315(3) 1 calc PR . .
C87 C 0.2232(3) 0.5201(7) 0.3459(4) 0.064(2) Uani 0.315(3) 1 d PD . .
C88 C 0.2330(10) 0.5480(11) 0.2746(7) 0.092(2) Uani 0.315(3) 1 d PD . .
H88A H 0.2245 0.4995 0.2442 0.137 Uiso 0.315(3) 1 calc PR . .
H88B H 0.2571 0.5513 0.2710 0.137 Uiso 0.315(3) 1 calc PR . .
H88C H 0.2234 0.6106 0.2638 0.137 Uiso 0.315(3) 1 calc PR . .
C89 C 0.2355(9) 0.5528(12) 0.4146(7) 0.092(2) Uani 0.315(3) 1 d PD . .
H89A H 0.2485 0.5013 0.4346 0.137 Uiso 0.315(3) 1 calc PR . .
H89B H 0.2164 0.5674 0.4425 0.137 Uiso 0.315(3) 1 calc PR . .
H89C H 0.2493 0.6103 0.4100 0.137 Uiso 0.315(3) 1 calc PR . .
C90 C 0.1937(5) 0.5881(7) 0.331(2) 0.092(2) Uani 0.315(3) 1 d PD . .
H90A H 0.1774 0.5840 0.3660 0.137 Uiso 0.315(3) 1 calc PR . .
H90B H 0.1834 0.5688 0.2892 0.137 Uiso 0.315(3) 1 calc PR . .
H90C H 0.2017 0.6543 0.3270 0.137 Uiso 0.315(3) 1 calc PR . .
C91 C 0.4264(3) -0.3930(11) 0.2069(8) 0.060(3) Uani 0.444(3) 1 d PD . .
H91A H 0.4294 -0.3639 0.2502 0.090 Uiso 0.444(3) 1 calc PR . .
H91B H 0.4375 -0.4555 0.2058 0.090 Uiso 0.444(3) 1 calc PR . .
H91C H 0.4027 -0.4018 0.1983 0.090 Uiso 0.444(3) 1 calc PR . .
C92 C 0.4387(4) -0.3687(15) 0.0583(8) 0.060(3) Uani 0.444(3) 1 d PD . .
H92A H 0.4477 -0.3263 0.0244 0.090 Uiso 0.444(3) 1 calc PR . .
H92B H 0.4151 -0.3787 0.0506 0.090 Uiso 0.444(3) 1 calc PR . .
H92C H 0.4502 -0.4305 0.0569 0.090 Uiso 0.444(3) 1 calc PR . .
C93 C 0.4920(3) -0.2923(5) 0.1588(4) 0.055(3) Uani 0.444(3) 1 d PD . .
C94 C 0.5055(3) -0.2165(11) 0.1081(8) 0.065(2) Uani 0.444(3) 1 d PD . .
H94A H 0.4941 -0.1552 0.1144 0.097 Uiso 0.444(3) 1 calc PR . .
H94B H 0.5016 -0.2397 0.0635 0.097 Uiso 0.444(3) 1 calc PR . .
H94C H 0.5293 -0.2074 0.1149 0.097 Uiso 0.444(3) 1 calc PR . .
C95 C 0.5101(2) -0.3916(9) 0.1500(9) 0.065(2) Uani 0.444(3) 1 d PD . .
H95A H 0.5017 -0.4375 0.1822 0.097 Uiso 0.444(3) 1 calc PR . .
H95B H 0.5339 -0.3829 0.1565 0.097 Uiso 0.444(3) 1 calc PR . .
H95C H 0.5061 -0.4162 0.1057 0.097 Uiso 0.444(3) 1 calc PR . .
C96 C 0.4962(3) -0.2543(12) 0.2310(6) 0.065(2) Uani 0.444(3) 1 d PD . .
H96A H 0.4883 -0.3031 0.2618 0.097 Uiso 0.444(3) 1 calc PR . .
H96B H 0.4832 -0.1954 0.2366 0.097 Uiso 0.444(3) 1 calc PR . .
H96C H 0.5195 -0.2407 0.2395 0.097 Uiso 0.444(3) 1 calc PR . .
C101 C 0.4733(2) 0.8412(7) 0.4416(5) 0.075(3) Uiso 1 1 d D . .
C102 C 0.4529(3) 0.9005(7) 0.4045(6) 0.101(4) Uiso 1 1 d D . .
H102 H 0.4364 0.8715 0.3781 0.121 Uiso 1 1 calc R . .
C103 C 0.4555(3) 1.0001(7) 0.4039(7) 0.119(5) Uiso 1 1 d D . .
H103 H 0.4417 1.0369 0.3759 0.143 Uiso 1 1 calc R . .
C104 C 0.4784(3) 1.0456(10) 0.4442(7) 0.116(5) Uiso 1 1 d D . .
H104 H 0.4791 1.1134 0.4487 0.139 Uiso 1 1 calc R . .
C105 C 0.4999(3) 0.9852(6) 0.4775(6) 0.092(3) Uiso 1 1 d D . .
H105 H 0.5174 1.0141 0.5015 0.110 Uiso 1 1 calc R . .
C106 C 0.4979(2) 0.8855(5) 0.4783(5) 0.065(2) Uiso 1 1 d D . .
H106 H 0.5130 0.8485 0.5034 0.078 Uiso 1 1 calc R . .
C107 C 0.4706(4) 0.7336(11) 0.4440(9) 0.132(5) Uiso 1 1 d D . .
H10D H 0.4525 0.7125 0.4156 0.198 Uiso 1 1 calc R . .
H10E H 0.4662 0.7132 0.4891 0.198 Uiso 1 1 calc R . .
H10F H 0.4914 0.7051 0.4290 0.198 Uiso 1 1 calc R . .
C108 C 0.3361(4) 0.5843(10) 0.1279(7) 0.0632(19) Uiso 0.530(4) 1 d PD . .
C109 C 0.3425(4) 0.6715(8) 0.0972(9) 0.0632(19) Uiso 0.530(4) 1 d PD . .
H109 H 0.3474 0.6716 0.0518 0.076 Uiso 0.530(4) 1 calc PR . .
C110 C 0.3420(4) 0.7586(11) 0.1305(7) 0.0632(19) Uiso 0.530(4) 1 d PD . .
H110 H 0.3470 0.8165 0.1082 0.076 Uiso 0.530(4) 1 calc PR . .
C111 C 0.3341(4) 0.7599(10) 0.1968(8) 0.0632(19) Uiso 0.530(4) 1 d PD . .
H111 H 0.3330 0.8187 0.2201 0.076 Uiso 0.530(4) 1 calc PR . .
C112 C 0.3278(4) 0.6731(8) 0.2281(9) 0.0632(19) Uiso 0.530(4) 1 d PD . .
H112 H 0.3219 0.6732 0.2731 0.076 Uiso 0.530(4) 1 calc PR . .
C113 C 0.3301(7) 0.5861(11) 0.1949(7) 0.0632(19) Uiso 0.530(4) 1 d PD . .
H113 H 0.3275 0.5276 0.2182 0.076 Uiso 0.530(4) 1 calc PR . .
C114 C 0.3412(6) 0.4854(16) 0.0898(14) 0.091(5) Uiso 0.530(4) 1 d PD . .
H11D H 0.3359 0.4317 0.1189 0.136 Uiso 0.530(4) 1 calc PR . .
H11E H 0.3643 0.4802 0.0754 0.136 Uiso 0.530(4) 1 calc PR . .
H11F H 0.3266 0.4836 0.0515 0.136 Uiso 0.530(4) 1 calc PR . .
C115 C 0.3344(4) 0.6796(12) 0.1675(10) 0.077(3) Uiso 0.470(4) 1 d PD . .
C116 C 0.3392(5) 0.7171(16) 0.1051(8) 0.077(3) Uiso 0.470(4) 1 d PD . .
H116 H 0.3409 0.7838 0.0963 0.092 Uiso 0.470(4) 1 calc PR . .
C117 C 0.3414(5) 0.6466(11) 0.0571(12) 0.077(3) Uiso 0.470(4) 1 d PD . .
H117 H 0.3450 0.6674 0.0134 0.092 Uiso 0.470(4) 1 calc PR . .
C118 C 0.3389(5) 0.5483(12) 0.0677(10) 0.077(3) Uiso 0.470(4) 1 d PD . .
H118 H 0.3404 0.5053 0.0318 0.092 Uiso 0.470(4) 1 calc PR . .
C119 C 0.3342(6) 0.5125(15) 0.1306(8) 0.077(3) Uiso 0.470(4) 1 d PD . .
H119 H 0.3329 0.4457 0.1395 0.092 Uiso 0.470(4) 1 calc PR . .
C120 C 0.3314(9) 0.5817(12) 0.1794(11) 0.077(3) Uiso 0.470(4) 1 d PD . .
H120 H 0.3273 0.5610 0.2229 0.092 Uiso 0.470(4) 1 calc PR . .
C121 C 0.3322(7) 0.7474(19) 0.2300(15) 0.091(5) Uiso 0.470(4) 1 d PD . .
H12D H 0.3283 0.7083 0.2692 0.136 Uiso 0.470(4) 1 calc PR . .
H12E H 0.3140 0.7930 0.2245 0.136 Uiso 0.470(4) 1 calc PR . .
H12F H 0.3531 0.7826 0.2350 0.136 Uiso 0.470(4) 1 calc PR . .
B1 B 0.3742(2) 0.1132(5) 0.1623(5) 0.0351(18) Uani 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
Si1 Si3 2.218(3) . ?
Si1 Si2 2.221(3) . ?
Si1 Si4 2.388(3) . ?
Si2 Si3 2.211(3) . ?
Si2 Si5 2.386(3) . ?
Si3 Si6 2.381(4) . ?
Si3 Si86 2.382(4) . ?
Si4 C1 1.898(11) . ?
Si4 C9 1.909(9) . ?
Si4 C5 1.949(11) . ?
Si5 C21 1.905(9) . ?
Si5 C13 1.918(9) . ?
Si5 C17 1.927(9) . ?
Si6 C26 1.879(6) . ?
Si6 C30 1.879(6) . ?
Si6 C25 1.879(6) . ?
Si7 C40 1.856(8) . ?
Si7 C42 1.877(9) . ?
Si7 C41 1.878(8) . ?
Si7 C37 1.890(9) . ?
Si8 C52 1.860(9) . ?
Si8 C53 1.860(10) . ?
Si8 C54 1.886(9) . ?
Si8 C49 1.892(7) . ?
Si9 C64 1.863(9) . ?
Si9 C65 1.872(9) . ?
Si9 C61 1.883(8) . ?
Si9 C66 1.892(11) . ?
Si10 C76 1.862(11) . ?
Si10 C77 1.862(11) . ?
Si10 C78 1.916(11) . ?
Si10 C73 1.956(9) . ?
Si86 C82 1.879(6) . ?
Si86 C83 1.879(6) . ?
Si86 C87 1.879(7) . ?
Si90 C91 1.862(11) . ?
Si90 C92 1.862(11) . ?
Si90 C93 1.916(11) . ?
Si90 C73 1.955(9) . ?
F1 C35 1.374(7) . ?
F2 C36 1.382(9) . ?
F3 C38 1.377(7) . ?
F4 C39 1.370(8) . ?
F5 C47 1.363(8) . ?
F6 C48 1.367(8) . ?
F7 C50 1.386(8) . ?
F8 C51 1.368(8) . ?
F9 C59 1.366(7) . ?
F10 C60 1.370(7) . ?
F11 C62 1.354(7) . ?
F12 C63 1.382(7) . ?
F13 C71 1.371(9) . ?
F14 C72 1.373(9) . ?
F15 C74 1.354(9) . ?
F16 C75 1.360(8) . ?
C1 C4 1.52(2) . ?
C1 C3 1.55(2) . ?
C1 C2 1.554(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C8 1.449(17) . ?
C5 C6 1.494(19) . ?
C5 C7 1.51(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.498(16) . ?
C9 C11 1.507(16) . ?
C9 C12 1.515(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.531(11) . ?
C13 C16 1.540(11) . ?
C13 C15 1.541(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.504(15) . ?
C17 C18 1.573(12) . ?
C17 C20 1.581(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.518(13) . ?
C21 C24 1.518(15) . ?
C21 C23 1.577(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.525(6) . ?
C26 C28 1.525(6) . ?
C26 C29 1.525(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C33 1.525(6) . ?
C30 C32 1.525(6) . ?
C30 C31 1.525(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.373(10) . ?
C34 C39 1.393(9) . ?
C34 B1 1.656(11) . ?
C35 C36 1.367(10) . ?
C36 C37 1.396(10) . ?
C37 C38 1.398(11) . ?
C38 C39 1.355(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C45 1.526(11) . ?
C42 C43 1.540(11) . ?
C42 C44 1.544(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.387(10) . ?
C46 C51 1.399(10) . ?
C46 B1 1.654(10) . ?
C47 C48 1.365(9) . ?
C48 C49 1.393(10) . ?
C49 C50 1.380(10) . ?
C50 C51 1.364(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.505(11) . ?
C54 C56 1.530(13) . ?
C54 C57 1.534(13) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.392(8) . ?
C58 C63 1.396(9) . ?
C58 B1 1.628(10) . ?
C59 C60 1.371(9) . ?
C60 C61 1.388(10) . ?
C61 C62 1.405(9) . ?
C62 C63 1.373(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.510(13) . ?
C66 C68 1.536(13) . ?
C66 C69 1.554(13) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.395(10) . ?
C70 C75 1.415(10) . ?
C70 B1 1.635(10) . ?
C71 C72 1.367(11) . ?
C72 C73 1.420(13) . ?
C73 C74 1.379(12) . ?
C74 C75 1.386(9) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.545(8) . ?
C78 C80 1.545(8) . ?
C78 C81 1.545(8) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.525(6) . ?
C83 C86 1.525(6) . ?
C83 C85 1.525(6) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C90 1.525(6) . ?
C87 C89 1.525(6) . ?
C87 C88 1.525(6) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C95 1.545(8) . ?
C93 C96 1.545(8) . ?
C93 C94 1.545(8) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C101 C106 1.363(4) . ?
C101 C102 1.363(4) . ?
C101 C107 1.472(16) . ?
C102 C103 1.363(4) . ?
C102 H102 0.9300 . ?
C103 C104 1.363(4) . ?
C103 H103 0.9300 . ?
C104 C105 1.363(4) . ?
C104 H104 0.9300 . ?
C105 C106 1.363(4) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 H10D 0.9600 . ?
C107 H10E 0.9600 . ?
C107 H10F 0.9600 . ?
C108 C109 1.363(4) . ?
C108 C113 1.363(4) . ?
C108 C114 1.56(3) . ?
C109 C110 1.363(4) . ?
C109 H109 0.9300 . ?
C110 C111 1.363(4) . ?
C110 H110 0.9300 . ?
C111 C112 1.363(4) . ?
C111 H111 0.9300 . ?
C112 C113 1.363(4) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C115 C116 1.363(4) . ?
C115 C120 1.363(4) . ?
C115 C121 1.56(3) . ?
C116 C117 1.363(4) . ?
C116 H116 0.9300 . ?
C117 C118 1.363(4) . ?
C117 H117 0.9300 . ?
C118 C119 1.363(4) . ?
C118 H118 0.9300 . ?
C119 C120 1.363(4) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
