#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101078.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_4101078
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057596g
_journal_year                    2006
_chemical_formula_sum            'C41 H86 O3 Si8'
_chemical_formula_weight         851.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.298(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0521(14)
_cell_length_b                   20.7447(14)
_cell_length_c                   21.518(2)
_cell_measurement_temperature    299(2)
_cell_volume                     5415.9(8)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.045
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.1759(3) 0.65509(15) 0.20973(18) 0.0441(10) Uani 1 1 d . . .
C2 C 0.0786(10) 0.7291(5) 0.1439(7) 0.048(3) Uani 1 1 d . . .
C3 C 0.1470(8) 0.7534(5) 0.1084(6) 0.037(3) Uani 1 1 d . . .
H3A H 0.2189 0.7628 0.1508 0.045 Uiso 1 1 calc R . .
C4 C 0.1762(11) 0.6998(5) 0.0715(8) 0.043(3) Uani 1 1 d . . .
H4A H 0.1506 0.6588 0.0806 0.051 Uiso 1 1 calc R . .
C5 C 0.3000(12) 0.6957(5) 0.1053(9) 0.046(3) Uani 1 1 d . . .
C6 C 0.3623(10) 0.6787(5) 0.1738(8) 0.039(3) Uani 1 1 d . . .
C7 C 0.3315(10) 0.6577(5) 0.2288(6) 0.049(3) Uani 1 1 d . . .
H7A H 0.3442 0.6113 0.2286 0.059 Uiso 1 1 calc R . .
Si11 Si 0.1416(3) 0.54575(16) 0.1662(2) 0.0649(12) Uani 1 1 d . . .
C12 C 0.1867(12) 0.5277(6) 0.0992(7) 0.095(5) Uani 1 1 d . . .
H12A H 0.1705 0.4835 0.0842 0.142 Uiso 1 1 calc R . .
H12B H 0.2646 0.5349 0.1210 0.142 Uiso 1 1 calc R . .
H12C H 0.1481 0.5553 0.0581 0.142 Uiso 1 1 calc R . .
C13 C 0.2335(10) 0.4943(5) 0.2472(6) 0.075(4) Uani 1 1 d . . .
H13A H 0.2237 0.4497 0.2333 0.113 Uiso 1 1 calc R . .
H13B H 0.2143 0.5007 0.2837 0.113 Uiso 1 1 calc R . .
H13C H 0.3090 0.5063 0.2656 0.113 Uiso 1 1 calc R . .
C14 C 0.0010(11) 0.5091(6) 0.1254(8) 0.097(5) Uani 1 1 d . . .
H14A H 0.0034 0.4655 0.1113 0.146 Uiso 1 1 calc R . .
H14B H -0.0497 0.5336 0.0840 0.146 Uiso 1 1 calc R . .
H14C H -0.0229 0.5093 0.1601 0.146 Uiso 1 1 calc R . .
Si15 Si 0.1544(3) 0.63906(17) 0.3140(2) 0.0591(11) Uani 1 1 d . . .
C16 C 0.2764(10) 0.5985(6) 0.3916(7) 0.084(5) Uani 1 1 d . . .
H16A H 0.2630 0.5935 0.4309 0.125 Uiso 1 1 calc R . .
H16B H 0.3410 0.6244 0.4068 0.125 Uiso 1 1 calc R . .
H16C H 0.2874 0.5569 0.3767 0.125 Uiso 1 1 calc R . .
C17 C 0.1212(11) 0.7125(6) 0.3501(7) 0.078(4) Uani 1 1 d . . .
H17A H 0.1143 0.7007 0.3908 0.117 Uiso 1 1 calc R . .
H17B H 0.0531 0.7308 0.3134 0.117 Uiso 1 1 calc R . .
H17C H 0.1793 0.7435 0.3647 0.117 Uiso 1 1 calc R . .
C18 C 0.0382(10) 0.5800(6) 0.2935(7) 0.082(4) Uani 1 1 d . . .
H18A H 0.0317 0.5746 0.3356 0.123 Uiso 1 1 calc R . .
H18B H 0.0542 0.5391 0.2799 0.123 Uiso 1 1 calc R . .
H18C H -0.0298 0.5964 0.2548 0.123 Uiso 1 1 calc R . .
O21 O 0.0893(6) 0.7783(3) 0.1944(4) 0.050(2) Uani 1 1 d . . .
Si22 Si 0.0518(3) 0.84919(16) 0.2094(2) 0.0590(12) Uani 1 1 d . . .
C23 C -0.0568(10) 0.8408(6) 0.2346(7) 0.076(4) Uani 1 1 d . . .
H23A H -0.0345 0.8088 0.2716 0.114 Uiso 1 1 calc R . .
H23B H -0.1249 0.8279 0.1931 0.114 Uiso 1 1 calc R . .
H23C H -0.0668 0.8814 0.2520 0.114 Uiso 1 1 calc R . .
C24 C 0.1740(11) 0.8836(6) 0.2869(7) 0.091(5) Uani 1 1 d . . .
H24A H 0.2314 0.8887 0.2756 0.136 Uiso 1 1 calc R . .
H24B H 0.1987 0.8552 0.3275 0.136 Uiso 1 1 calc R . .
H24C H 0.1558 0.9248 0.2984 0.136 Uiso 1 1 calc R . .
C25 C 0.0015(11) 0.9120(5) 0.1378(7) 0.083(5) Uani 1 1 d . . .
H25A H 0.0546 0.9180 0.1227 0.125 Uiso 1 1 calc R . .
H25B H -0.0086 0.9519 0.1564 0.125 Uiso 1 1 calc R . .
H25C H -0.0675 0.8986 0.0975 0.125 Uiso 1 1 calc R . .
C26 C -0.0435(10) 0.7096(6) 0.0959(7) 0.047(3) Uani 1 1 d . . .
C27 C -0.1225(10) 0.7685(6) 0.0628(7) 0.070(4) Uani 1 1 d . . .
H27A H -0.1969 0.7535 0.0335 0.105 Uiso 1 1 calc R . .
H27B H -0.1017 0.7931 0.0338 0.105 Uiso 1 1 calc R . .
H27C H -0.1176 0.7952 0.1008 0.105 Uiso 1 1 calc R . .
C28 C -0.0830(9) 0.6732(6) 0.1409(7) 0.072(4) Uani 1 1 d . . .
H28A H -0.1588 0.6610 0.1107 0.108 Uiso 1 1 calc R . .
H28B H -0.0761 0.7006 0.1789 0.108 Uiso 1 1 calc R . .
H28C H -0.0389 0.6352 0.1611 0.108 Uiso 1 1 calc R . .
C29 C -0.0634(10) 0.6662(6) 0.0323(7) 0.069(4) Uani 1 1 d . . .
H29A H -0.1402 0.6555 0.0043 0.103 Uiso 1 1 calc R . .
H29B H -0.0208 0.6274 0.0503 0.103 Uiso 1 1 calc R . .
H29C H -0.0414 0.6887 0.0025 0.103 Uiso 1 1 calc R . .
C31 C 0.1200(11) 0.8180(4) 0.0661(6) 0.049(3) Uani 1 1 d G . .
C32 C 0.0285(8) 0.8285(5) -0.0016(7) 0.057(4) Uani 1 1 d G . .
H32A H -0.0240 0.7963 -0.0238 0.068 Uiso 1 1 calc R . .
C33 C 0.0157(8) 0.8872(7) -0.0361(4) 0.063(4) Uani 1 1 d G . .
H33A H -0.0455 0.8943 -0.0814 0.075 Uiso 1 1 calc R . .
C34 C 0.0942(12) 0.9354(4) -0.0029(7) 0.073(4) Uani 1 1 d G . .
H34A H 0.0856 0.9747 -0.0260 0.088 Uiso 1 1 calc R . .
C35 C 0.1857(9) 0.9249(5) 0.0648(7) 0.075(4) Uani 1 1 d G . .
H35A H 0.2383 0.9571 0.0870 0.091 Uiso 1 1 calc R . .
C36 C 0.1986(7) 0.8662(7) 0.0993(4) 0.060(4) Uani 1 1 d G . .
H36A H 0.2598 0.8591 0.1446 0.072 Uiso 1 1 calc R . .
O41 O 0.1206(7) 0.7092(4) -0.0046(5) 0.053(2) Uani 1 1 d . . .
C42 C 0.1108(12) 0.6539(6) -0.0443(7) 0.089(5) Uani 1 1 d . . .
H42A H 0.0745 0.6644 -0.0945 0.133 Uiso 1 1 calc R . .
H42B H 0.0685 0.6221 -0.0362 0.133 Uiso 1 1 calc R . .
H42C H 0.1829 0.6370 -0.0293 0.133 Uiso 1 1 calc R . .
C51 C 0.3470(10) 0.7226(6) 0.0612(7) 0.070(4) Uani 1 1 d . . .
H51A H 0.4257 0.7179 0.0874 0.105 Uiso 1 1 calc R . .
H51B H 0.3283 0.7674 0.0517 0.105 Uiso 1 1 calc R . .
H51C H 0.3168 0.6996 0.0165 0.105 Uiso 1 1 calc R . .
Si61 Si 0.5146(3) 0.67208(16) 0.2382(2) 0.0582(12) Uani 1 1 d . . .
Si62 Si 0.6410(3) 0.7472(2) 0.2353(3) 0.0820(15) Uani 1 1 d . . .
C63 C 0.5913(13) 0.8326(6) 0.2167(9) 0.120(6) Uani 1 1 d . . .
H63A H 0.6467 0.8594 0.2163 0.181 Uiso 1 1 calc R . .
H63B H 0.5770 0.8472 0.2535 0.181 Uiso 1 1 calc R . .
H63C H 0.5248 0.8350 0.1707 0.181 Uiso 1 1 calc R . .
C64 C 0.6668(12) 0.7239(7) 0.1599(8) 0.103(5) Uani 1 1 d . . .
H64A H 0.7174 0.7540 0.1582 0.155 Uiso 1 1 calc R . .
H64B H 0.5985 0.7247 0.1149 0.155 Uiso 1 1 calc R . .
H64C H 0.6976 0.6814 0.1684 0.155 Uiso 1 1 calc R . .
C65 C 0.7763(12) 0.7439(8) 0.3197(8) 0.131(7) Uani 1 1 d . . .
H65A H 0.8256 0.7745 0.3173 0.197 Uiso 1 1 calc R . .
H65B H 0.8067 0.7014 0.3258 0.197 Uiso 1 1 calc R . .
H65C H 0.7668 0.7541 0.3598 0.197 Uiso 1 1 calc R . .
Si66 Si 0.5669(3) 0.57098(18) 0.2139(3) 0.0765(14) Uani 1 1 d . . .
C67 C 0.5163(12) 0.4983(6) 0.2408(8) 0.102(5) Uani 1 1 d . . .
H67A H 0.5414 0.4599 0.2285 0.154 Uiso 1 1 calc R . .
H67B H 0.4372 0.4986 0.2158 0.154 Uiso 1 1 calc R . .
H67C H 0.5446 0.4993 0.2918 0.154 Uiso 1 1 calc R . .
C68 C 0.5028(11) 0.5677(6) 0.1149(8) 0.096(5) Uani 1 1 d . . .
H68A H 0.5209 0.5275 0.1013 0.145 Uiso 1 1 calc R . .
H68B H 0.5300 0.6026 0.0990 0.145 Uiso 1 1 calc R . .
H68C H 0.4243 0.5713 0.0931 0.145 Uiso 1 1 calc R . .
C69 C 0.7205(11) 0.5606(7) 0.2543(9) 0.120(6) Uani 1 1 d . . .
H69A H 0.7354 0.5188 0.2421 0.181 Uiso 1 1 calc R . .
H69B H 0.7563 0.5645 0.3057 0.181 Uiso 1 1 calc R . .
H69C H 0.7480 0.5932 0.2358 0.181 Uiso 1 1 calc R . .
C71 C 0.4473(10) 0.6775(6) 0.3015(7) 0.052(4) Uani 1 1 d . . .
O72 O 0.4736(6) 0.6273(4) 0.3542(4) 0.063(2) Uani 1 1 d . . .
Si73 Si 0.5781(3) 0.59428(18) 0.4243(2) 0.0726(13) Uani 1 1 d . . .
C74 C 0.7083(10) 0.6019(6) 0.4207(7) 0.084(5) Uani 1 1 d . . .
H74A H 0.7255 0.6466 0.4206 0.126 Uiso 1 1 calc R . .
H74B H 0.6984 0.5817 0.3777 0.126 Uiso 1 1 calc R . .
H74C H 0.7676 0.5811 0.4620 0.126 Uiso 1 1 calc R . .
C75 C 0.6016(11) 0.6279(6) 0.5116(6) 0.093(5) Uani 1 1 d . . .
H75A H 0.5353 0.6239 0.5138 0.140 Uiso 1 1 calc R . .
H75B H 0.6215 0.6726 0.5150 0.140 Uiso 1 1 calc R . .
H75C H 0.6600 0.6046 0.5508 0.140 Uiso 1 1 calc R . .
C76 C 0.5420(11) 0.5074(6) 0.4240(8) 0.096(5) Uani 1 1 d . . .
H76A H 0.4748 0.5042 0.4252 0.145 Uiso 1 1 calc R . .
H76B H 0.6003 0.4863 0.4654 0.145 Uiso 1 1 calc R . .
H76C H 0.5324 0.4871 0.3811 0.145 Uiso 1 1 calc R . .
C77 C 0.4558(11) 0.7444(6) 0.3363(7) 0.062(4) Uani 1 1 d . . .
C78 C 0.3930(10) 0.7438(6) 0.3780(7) 0.073(4) Uani 1 1 d . . .
H78A H 0.4234 0.7111 0.4146 0.109 Uiso 1 1 calc R . .
H78B H 0.3165 0.7349 0.3454 0.109 Uiso 1 1 calc R . .
H78C H 0.4001 0.7851 0.4001 0.109 Uiso 1 1 calc R . .
C79 C 0.5760(10) 0.7615(6) 0.3887(7) 0.078(4) Uani 1 1 d . . .
H79A H 0.6084 0.7292 0.4255 0.117 Uiso 1 1 calc R . .
H79B H 0.5797 0.8026 0.4103 0.117 Uiso 1 1 calc R . .
H79C H 0.6156 0.7636 0.3631 0.117 Uiso 1 1 calc R . .
C80 C 0.4042(10) 0.7965(6) 0.2791(7) 0.069(4) Uani 1 1 d . . .
H80A H 0.3285 0.7860 0.2462 0.104 Uiso 1 1 calc R . .
H80B H 0.4435 0.7995 0.2534 0.104 Uiso 1 1 calc R . .
H80C H 0.4081 0.8372 0.3017 0.104 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C7 2.011(12) . ?
Si1 C2 2.069(11) . ?
Si1 Si11 2.408(4) . ?
Si1 Si15 2.435(5) . ?
C2 O21 1.443(12) . ?
C2 C26 1.546(15) . ?
C2 C3 1.582(14) . ?
C3 C4 1.538(14) . ?
C3 C31 1.554(12) . ?
C3 H3A 0.9800 . ?
C4 O41 1.429(12) . ?
C4 C5 1.512(15) . ?
C4 H4A 0.9800 . ?
C5 C6 1.327(14) . ?
C5 C51 1.508(15) . ?
C6 C7 1.516(15) . ?
C6 Si61 1.878(13) . ?
C7 C71 1.642(15) . ?
C7 H7A 0.9800 . ?
Si11 C14 1.872(13) . ?
Si11 C12 1.884(13) . ?
Si11 C13 1.890(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Si15 C17 1.872(11) . ?
Si15 C16 1.883(12) . ?
Si15 C18 1.907(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O21 Si22 1.649(8) . ?
Si22 C24 1.829(13) . ?
Si22 C25 1.864(12) . ?
Si22 C23 1.868(11) . ?
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 C28 1.534(14) . ?
C26 C29 1.541(15) . ?
C26 C27 1.562(14) . ?
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 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
O41 C42 1.396(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
Si61 C71 2.014(12) . ?
Si61 Si66 2.368(5) . ?
Si61 Si62 2.389(5) . ?
Si62 C65 1.854(15) . ?
Si62 C63 1.872(14) . ?
Si62 C64 1.894(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
Si66 C68 1.847(14) . ?
Si66 C67 1.879(13) . ?
Si66 C69 1.889(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 . ?
C71 O72 1.444(13) . ?
C71 C77 1.553(16) . ?
O72 Si73 1.633(9) . ?
Si73 C75 1.870(13) . ?
Si73 C76 1.872(12) . ?
Si73 C74 1.877(12) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C80 1.520(15) . ?
C77 C79 1.527(16) . ?
C77 C78 1.543(16) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
