#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:50:20 +0100 (lun 21 de mar de 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101077.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_4101077
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057596g
_journal_year                    2006
_chemical_formula_sum            'C40 H84 O3 Si8'
_chemical_formula_weight         837.79
_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                 117.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5228(7)
_cell_length_b                   32.6657(15)
_cell_length_c                   12.9221(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5078.8(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.096
_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               4101077
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 0.37705(13) 0.10707(5) 0.16248(12) 0.0279(4) Uani 1 1 d . . .
C2 C 0.2401(5) 0.12832(17) 0.1336(5) 0.0313(13) Uani 1 1 d . . .
H2A H 0.2073 0.1443 0.0647 0.038 Uiso 1 1 calc R . .
C3 C 0.1774(5) 0.12605(16) 0.1885(4) 0.0299(12) Uani 1 1 d . . .
C4 C 0.2025(4) 0.10433(16) 0.3024(4) 0.0286(12) Uani 1 1 d . . .
H4A H 0.2309 0.1269 0.3610 0.034 Uiso 1 1 calc R . .
C5 C 0.2952(5) 0.07208(16) 0.3527(4) 0.0301(13) Uani 1 1 d . . .
H5A H 0.2850 0.0582 0.4162 0.036 Uiso 1 1 calc R . .
C6 C 0.4182(5) 0.08620(17) 0.4092(4) 0.0309(13) Uani 1 1 d . . .
H6A H 0.4595 0.0601 0.4419 0.037 Uiso 1 1 calc R . .
C7 C 0.4747(5) 0.10283(16) 0.3327(4) 0.0298(12) Uani 1 1 d . . .
Si11 Si 0.32955(14) 0.05261(5) 0.02475(14) 0.0378(4) Uani 1 1 d . . .
C12 C 0.4246(6) 0.0528(2) -0.0450(5) 0.0490(17) Uani 1 1 d . . .
H12A H 0.4046 0.0302 -0.1009 0.073 Uiso 1 1 calc R . .
H12B H 0.5016 0.0493 0.0149 0.073 Uiso 1 1 calc R . .
H12C H 0.4173 0.0788 -0.0855 0.073 Uiso 1 1 calc R . .
C13 C 0.1846(5) 0.0642(2) -0.0890(5) 0.0483(17) Uani 1 1 d . . .
H13A H 0.1597 0.0428 -0.1486 0.072 Uiso 1 1 calc R . .
H13B H 0.1837 0.0907 -0.1249 0.072 Uiso 1 1 calc R . .
H13C H 0.1348 0.0652 -0.0528 0.072 Uiso 1 1 calc R . .
C14 C 0.3229(6) -0.00222(19) 0.0635(6) 0.0513(17) Uani 1 1 d . . .
H14A H 0.3024 -0.0194 -0.0054 0.077 Uiso 1 1 calc R . .
H14B H 0.2671 -0.0052 0.0915 0.077 Uiso 1 1 calc R . .
H14C H 0.3957 -0.0107 0.1246 0.077 Uiso 1 1 calc R . .
Si15 Si 0.42227(14) 0.16072(5) 0.06701(13) 0.0361(4) Uani 1 1 d . . .
C16 C 0.4031(6) 0.21156(19) 0.1226(6) 0.0516(18) Uani 1 1 d . . .
H16A H 0.4221 0.2335 0.0830 0.077 Uiso 1 1 calc R . .
H16B H 0.4518 0.2132 0.2065 0.077 Uiso 1 1 calc R . .
H16C H 0.3255 0.2145 0.1073 0.077 Uiso 1 1 calc R . .
C17 C 0.5589(5) 0.1597(2) 0.0631(6) 0.0479(16) Uani 1 1 d . . .
H17A H 0.5649 0.1837 0.0210 0.072 Uiso 1 1 calc R . .
H17B H 0.5639 0.1348 0.0235 0.072 Uiso 1 1 calc R . .
H17C H 0.6194 0.1600 0.1428 0.072 Uiso 1 1 calc R . .
C18 C 0.3146(5) 0.1608(2) -0.0905(5) 0.0444(15) Uani 1 1 d . . .
H18A H 0.3314 0.1827 -0.1319 0.067 Uiso 1 1 calc R . .
H18B H 0.2409 0.1655 -0.0956 0.067 Uiso 1 1 calc R . .
H18C H 0.3155 0.1344 -0.1259 0.067 Uiso 1 1 calc R . .
Si31 Si 0.03537(13) 0.14104(5) 0.16297(12) 0.0286(4) Uani 1 1 d . . .
Si32 Si -0.09972(14) 0.14392(6) -0.03500(14) 0.0391(4) Uani 1 1 d . . .
C33 C -0.2265(5) 0.1706(2) -0.0472(6) 0.0553(18) Uani 1 1 d . . .
H33A H -0.2823 0.1717 -0.1291 0.083 Uiso 1 1 calc R . .
H33B H -0.2070 0.1985 -0.0169 0.083 Uiso 1 1 calc R . .
H33C H -0.2567 0.1557 -0.0022 0.083 Uiso 1 1 calc R . .
C34 C -0.1458(6) 0.0954(2) -0.1210(5) 0.0553(18) Uani 1 1 d . . .
H34A H -0.2014 0.1017 -0.2007 0.083 Uiso 1 1 calc R . .
H34B H -0.1784 0.0770 -0.0848 0.083 Uiso 1 1 calc R . .
H34C H -0.0817 0.0820 -0.1227 0.083 Uiso 1 1 calc R . .
C35 C -0.0316(6) 0.1759(2) -0.1051(5) 0.0515(17) Uani 1 1 d . . .
H35A H -0.0819 0.1787 -0.1883 0.077 Uiso 1 1 calc R . .
H35B H 0.0374 0.1627 -0.0946 0.077 Uiso 1 1 calc R . .
H35C H -0.0146 0.2031 -0.0689 0.077 Uiso 1 1 calc R . .
Si36 Si 0.02580(14) 0.20478(5) 0.24374(15) 0.0383(4) Uani 1 1 d . . .
C37 C 0.0024(7) 0.2477(2) 0.1384(7) 0.061(2) Uani 1 1 d . . .
H37A H -0.0016 0.2737 0.1741 0.092 Uiso 1 1 calc R . .
H37B H -0.0674 0.2432 0.0678 0.092 Uiso 1 1 calc R . .
H37C H 0.0641 0.2487 0.1183 0.092 Uiso 1 1 calc R . .
C38 C 0.1569(6) 0.2171(2) 0.3749(6) 0.0530(18) Uani 1 1 d . . .
H38A H 0.1495 0.2436 0.4060 0.079 Uiso 1 1 calc R . .
H38B H 0.2181 0.2183 0.3541 0.079 Uiso 1 1 calc R . .
H38C H 0.1724 0.1958 0.4338 0.079 Uiso 1 1 calc R . .
C39 C -0.0926(6) 0.2025(2) 0.2808(6) 0.0546(18) Uani 1 1 d . . .
H39A H -0.0984 0.2287 0.3146 0.082 Uiso 1 1 calc R . .
H39B H -0.0795 0.1805 0.3370 0.082 Uiso 1 1 calc R . .
H39C H -0.1618 0.1972 0.2101 0.082 Uiso 1 1 calc R . .
C41 C 0.0782(5) 0.09793(18) 0.2831(5) 0.0329(13) Uani 1 1 d . . .
C42 C 0.0136(5) 0.05686(18) 0.2366(5) 0.0353(13) Uani 1 1 d . . .
C43 C 0.0530(5) 0.02310(19) 0.3288(5) 0.0436(15) Uani 1 1 d . . .
H43A H 0.0109 -0.0020 0.2952 0.065 Uiso 1 1 calc R . .
H43B H 0.0410 0.0317 0.3948 0.065 Uiso 1 1 calc R . .
H43C H 0.1323 0.0179 0.3555 0.065 Uiso 1 1 calc R . .
C44 C 0.0237(5) 0.04090(18) 0.1306(5) 0.0389(14) Uani 1 1 d . . .
H44A H -0.0190 0.0155 0.1032 0.058 Uiso 1 1 calc R . .
H44B H 0.1020 0.0355 0.1521 0.058 Uiso 1 1 calc R . .
H44C H -0.0055 0.0614 0.0685 0.058 Uiso 1 1 calc R . .
C45 C -0.1092(5) 0.0651(2) 0.2015(5) 0.0436(15) Uani 1 1 d . . .
H45A H -0.1522 0.0400 0.1695 0.065 Uiso 1 1 calc R . .
H45B H -0.1368 0.0867 0.1427 0.065 Uiso 1 1 calc R . .
H45C H -0.1171 0.0737 0.2700 0.065 Uiso 1 1 calc R . .
O46 O 0.0686(3) 0.11097(12) 0.3835(3) 0.0352(9) Uani 1 1 d . . .
Si47 Si 0.09046(14) 0.10245(6) 0.51602(14) 0.0408(4) Uani 1 1 d . . .
C48 C -0.0357(6) 0.0812(3) 0.5194(6) 0.061(2) Uani 1 1 d . . .
H48A H -0.0995 0.0989 0.4741 0.092 Uiso 1 1 calc R . .
H48B H -0.0238 0.0799 0.6000 0.092 Uiso 1 1 calc R . .
H48C H -0.0503 0.0536 0.4858 0.092 Uiso 1 1 calc R . .
C49 C 0.2089(5) 0.0685(2) 0.6004(5) 0.0518(18) Uani 1 1 d . . .
H49A H 0.2762 0.0796 0.6004 0.078 Uiso 1 1 calc R . .
H49B H 0.1939 0.0412 0.5651 0.078 Uiso 1 1 calc R . .
H49C H 0.2197 0.0666 0.6806 0.078 Uiso 1 1 calc R . .
C50 C 0.1192(7) 0.1529(2) 0.5899(6) 0.064(2) Uani 1 1 d . . .
H50A H 0.1858 0.1648 0.5903 0.096 Uiso 1 1 calc R . .
H50B H 0.1312 0.1493 0.6701 0.096 Uiso 1 1 calc R . .
H50C H 0.0557 0.1711 0.5483 0.096 Uiso 1 1 calc R . .
O51 O 0.2795(3) 0.04074(11) 0.2689(3) 0.0335(9) Uani 1 1 d . . .
C52 C 0.3042(6) 0.00051(18) 0.3175(6) 0.0454(16) Uani 1 1 d . . .
H52A H 0.2914 -0.0194 0.2558 0.068 Uiso 1 1 calc R . .
H52B H 0.2561 -0.0060 0.3534 0.068 Uiso 1 1 calc R . .
H52C H 0.3822 -0.0007 0.3765 0.068 Uiso 1 1 calc R . .
C61 C 0.4410(4) 0.11079(17) 0.5185(4) 0.0309(13) Uani 1 1 d . . .
C62 C 0.4031(5) 0.15014(18) 0.5158(5) 0.0350(14) Uani 1 1 d . . .
H62A H 0.3672 0.1642 0.4436 0.042 Uiso 1 1 calc R . .
C63 C 0.4168(5) 0.1698(2) 0.6179(5) 0.0420(15) Uani 1 1 d . . .
H63A H 0.3894 0.1968 0.6149 0.050 Uiso 1 1 calc R . .
C64 C 0.4705(5) 0.1495(2) 0.7231(5) 0.0451(16) Uani 1 1 d . . .
H64A H 0.4804 0.1627 0.7927 0.054 Uiso 1 1 calc R . .
C65 C 0.5091(5) 0.1110(2) 0.7276(5) 0.0415(15) Uani 1 1 d . . .
H65A H 0.5467 0.0973 0.8003 0.050 Uiso 1 1 calc R . .
C66 C 0.4937(5) 0.09139(19) 0.6261(5) 0.0371(14) Uani 1 1 d . . .
H66A H 0.5196 0.0641 0.6301 0.044 Uiso 1 1 calc R . .
C71 C 0.5825(5) 0.07707(18) 0.3584(5) 0.0357(14) Uani 1 1 d . . .
C72 C 0.6326(5) 0.0902(2) 0.2789(5) 0.0451(16) Uani 1 1 d . . .
H72A H 0.6522 0.1193 0.2912 0.068 Uiso 1 1 calc R . .
H72B H 0.5782 0.0858 0.1976 0.068 Uiso 1 1 calc R . .
H72C H 0.6995 0.0740 0.2968 0.068 Uiso 1 1 calc R . .
C73 C 0.5536(5) 0.03176(18) 0.3346(5) 0.0434(15) Uani 1 1 d . . .
H73A H 0.5215 0.0220 0.3845 0.065 Uiso 1 1 calc R . .
H73B H 0.6212 0.0161 0.3513 0.065 Uiso 1 1 calc R . .
H73C H 0.4997 0.0281 0.2528 0.065 Uiso 1 1 calc R . .
C74 C 0.6724(5) 0.0815(2) 0.4836(5) 0.0418(15) Uani 1 1 d . . .
H74A H 0.6430 0.0727 0.5367 0.063 Uiso 1 1 calc R . .
H74B H 0.6958 0.1101 0.4991 0.063 Uiso 1 1 calc R . .
H74C H 0.7364 0.0644 0.4956 0.063 Uiso 1 1 calc R . .
O75 O 0.5047(3) 0.14532(11) 0.3599(3) 0.0307(9) Uani 1 1 d . . .
Si76 Si 0.58968(15) 0.18201(6) 0.44034(14) 0.0420(5) Uani 1 1 d . . .
C77 C 0.6961(6) 0.1953(2) 0.3917(6) 0.059(2) Uani 1 1 d . . .
H77A H 0.6593 0.2006 0.3078 0.088 Uiso 1 1 calc R . .
H77B H 0.7484 0.1726 0.4090 0.088 Uiso 1 1 calc R . .
H77C H 0.7364 0.2199 0.4328 0.088 Uiso 1 1 calc R . .
C78 C 0.6718(6) 0.1736(2) 0.6007(5) 0.0550(18) Uani 1 1 d . . .
H78A H 0.6213 0.1665 0.6333 0.083 Uiso 1 1 calc R . .
H78B H 0.7121 0.1987 0.6376 0.083 Uiso 1 1 calc R . .
H78C H 0.7249 0.1513 0.6152 0.083 Uiso 1 1 calc R . .
C79 C 0.5038(6) 0.2282(2) 0.4210(6) 0.0565(19) Uani 1 1 d . . .
H79A H 0.4465 0.2222 0.4454 0.085 Uiso 1 1 calc R . .
H79B H 0.4683 0.2363 0.3390 0.085 Uiso 1 1 calc R . .
H79C H 0.5510 0.2505 0.4685 0.085 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 C2 1.850(6) . ?
Si1 C7 1.987(5) . ?
Si1 Si15 2.378(2) . ?
Si1 Si11 2.388(2) . ?
C2 C3 1.332(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.526(7) . ?
C3 Si31 1.860(6) . ?
C4 C5 1.536(7) . ?
C4 C41 1.596(8) . ?
C4 H4A 1.0000 . ?
C5 O51 1.434(6) . ?
C5 C6 1.551(8) . ?
C5 H5A 1.0000 . ?
C6 C61 1.529(7) . ?
C6 C7 1.596(7) . ?
C6 H6A 1.0000 . ?
C7 O75 1.444(6) . ?
C7 C71 1.581(8) . ?
Si11 C14 1.873(7) . ?
Si11 C13 1.875(6) . ?
Si11 C12 1.877(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Si15 C17 1.871(6) . ?
Si15 C16 1.874(7) . ?
Si15 C18 1.886(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si31 C41 1.977(6) . ?
Si31 Si36 2.359(2) . ?
Si31 Si32 2.372(2) . ?
Si32 C33 1.864(7) . ?
Si32 C34 1.873(7) . ?
Si32 C35 1.877(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Si36 C38 1.852(7) . ?
Si36 C39 1.870(7) . ?
Si36 C37 1.879(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 O46 1.427(6) . ?
C41 C42 1.564(8) . ?
C42 C44 1.529(8) . ?
C42 C43 1.530(8) . ?
C42 C45 1.533(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O46 Si47 1.623(4) . ?
Si47 C49 1.842(7) . ?
Si47 C50 1.853(7) . ?
Si47 C48 1.861(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 C52 1.429(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.378(8) . ?
C61 C66 1.392(8) . ?
C62 C63 1.403(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.383(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.355(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.386(8) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C74 1.523(8) . ?
C71 C73 1.526(8) . ?
C71 C72 1.528(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O75 Si76 1.657(4) . ?
Si76 C79 1.849(7) . ?
Si76 C77 1.866(7) . ?
Si76 C78 1.871(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
