#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020309.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_4020309
loop_
_publ_author_name
'Paul R. Blakemore'
'Cindy C. Browder'
'Jian Hong'
'Christopher M. Lincoln'
'Pavel A. Nagornyy'
'Lonnie A. Robarge'
'Duncan J. Wardrop'
'James D. White'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5449
_journal_page_last               5460
_journal_paper_doi               10.1021/jo0503862
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C31 H56 O6 Si'
_chemical_formula_weight         552.85
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.04(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.109(1)
_cell_length_b                   8.375(1)
_cell_length_c                   19.320(1)
_cell_measurement_temperature    290(2)
_cell_volume                     3485.1(5)
_diffrn_ambient_temperature      290(2)
_exptl_crystal_density_diffrn    1.054
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               4020309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, 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
C11 C -0.06241(18) 0.2233(5) 0.8477(2) 0.0957(10) Uani 1 1 d . . .
H11 H -0.0287 0.2549 0.8875 0.115 Uiso 1 1 calc R . .
C12 C -0.0352(2) 0.1656(6) 0.7872(2) 0.1040(11) Uani 1 1 d . . .
H12A H -0.0105 0.2502 0.7731 0.125 Uiso 1 1 calc R . .
H12B H -0.0685 0.1402 0.7467 0.125 Uiso 1 1 calc R . .
C142 C 0.0116(2) -0.2535(6) 0.8645(2) 0.1128(12) Uani 1 1 d . . .
H14A H 0.0279 -0.2953 0.8262 0.169 Uiso 1 1 calc R . .
H14B H -0.0122 -0.3345 0.8813 0.169 Uiso 1 1 calc R . .
H14C H 0.0453 -0.2207 0.9025 0.169 Uiso 1 1 calc R . .
C13 C 0.00516(18) 0.0191(6) 0.8079(2) 0.1010(11) Uani 1 1 d . . .
H13 H 0.0423 0.0493 0.8437 0.121 Uiso 1 1 calc R . .
C14 C -0.02984(18) -0.1104(5) 0.83833(19) 0.0933(10) Uani 1 1 d . . .
H14 H -0.0640 -0.1473 0.8001 0.112 Uiso 1 1 calc R . .
C15 C -0.05800(17) -0.0382(5) 0.89659(18) 0.0885(9) Uani 1 1 d . . .
H15 H -0.0245 -0.0029 0.9360 0.106 Uiso 1 1 calc R . .
C16 C -0.09966(19) -0.1528(5) 0.9243(2) 0.0953(10) Uani 1 1 d . . .
H16A H -0.1290 -0.1995 0.8844 0.114 Uiso 1 1 calc R . .
H16B H -0.0747 -0.2386 0.9497 0.114 Uiso 1 1 calc R . .
C17 C -0.13434(18) -0.0738(5) 0.9723(2) 0.0925(9) Uani 1 1 d . . .
C21 C -0.1346(2) 0.4244(5) 0.88770(19) 0.0966(10) Uani 1 1 d . . .
C22 C -0.19875(19) 0.4935(5) 0.86668(19) 0.1007(11) Uani 1 1 d . . .
H22 H -0.2075 0.5446 0.9090 0.121 Uiso 1 1 calc R . .
C23 C -0.2497(2) 0.3657(6) 0.8418(2) 0.1030(11) Uani 1 1 d . . .
H23 H -0.2401 0.3098 0.8010 0.124 Uiso 1 1 calc R . .
C24 C -0.2477(2) 0.2439(6) 0.9004(2) 0.1042(11) Uani 1 1 d . . .
H24A H -0.2589 0.2968 0.9404 0.125 Uiso 1 1 calc R . .
H24B H -0.2053 0.2061 0.9162 0.125 Uiso 1 1 calc R . .
C25 C -0.2899(2) 0.1006(6) 0.8798(2) 0.1024(10) Uani 1 1 d . . .
H25 H -0.3310 0.1434 0.8575 0.123 Uiso 1 1 calc R . .
C26 C -0.29915(19) -0.0046(6) 0.9424(2) 0.1087(11) Uani 1 1 d . . .
C27 C -0.23636(19) -0.0416(6) 0.9947(2) 0.1024(11) Uani 1 1 d . . .
H27 H -0.2183 0.0586 1.0161 0.123 Uiso 1 1 calc R . .
C28 C -0.2416(3) -0.1556(8) 1.0528(2) 0.1242(15) Uani 1 1 d . . .
H28 H -0.2666 -0.1230 1.0830 0.149 Uiso 1 1 calc R . .
C29 C -0.2160(3) -0.2915(8) 1.0658(3) 0.148(2) Uani 1 1 d . . .
H29A H -0.1904 -0.3303 1.0374 0.178 Uiso 1 1 calc R . .
H29B H -0.2227 -0.3521 1.1037 0.178 Uiso 1 1 calc R . .
C111 C 0.1508(3) 0.0522(12) 0.7825(4) 0.178(3) Uani 1 1 d . . .
H111 H 0.1510 -0.0226 0.8216 0.214 Uiso 1 1 calc R . .
C112 C 0.1508(4) 0.2171(13) 0.8135(5) 0.213(4) Uani 1 1 d . . .
H11A H 0.1133 0.2327 0.8298 0.319 Uiso 1 1 calc R . .
H11B H 0.1531 0.2950 0.7777 0.319 Uiso 1 1 calc R . .
H11C H 0.1860 0.2287 0.8526 0.319 Uiso 1 1 calc R . .
C121 C 0.0943(5) -0.1891(13) 0.6639(5) 0.203(4) Uani 1 1 d . . .
H121 H 0.1280 -0.1664 0.6399 0.244 Uiso 1 1 calc R . .
C131 C 0.0590(3) 0.1717(11) 0.6492(4) 0.176(3) Uani 1 1 d . . .
H131 H 0.0596 0.2650 0.6799 0.211 Uiso 1 1 calc R . .
C113 C 0.2133(3) 0.0248(16) 0.7589(6) 0.271(7) Uani 1 1 d . . .
H11D H 0.2132 -0.0797 0.7385 0.406 Uiso 1 1 calc R . .
H11E H 0.2474 0.0336 0.7994 0.406 Uiso 1 1 calc R . .
H11F H 0.2175 0.1038 0.7243 0.406 Uiso 1 1 calc R . .
C122 C 0.1181(5) -0.3245(12) 0.7184(6) 0.233(5) Uani 1 1 d . . .
H12C H 0.1546 -0.2889 0.7518 0.350 Uiso 1 1 calc R . .
H12D H 0.1279 -0.4171 0.6938 0.350 Uiso 1 1 calc R . .
H12E H 0.0864 -0.3509 0.7433 0.350 Uiso 1 1 calc R . .
C123 C 0.0385(6) -0.2409(19) 0.6061(6) 0.311(8) Uani 1 1 d . . .
H12F H 0.0263 -0.1551 0.5729 0.467 Uiso 1 1 calc R . .
H12G H 0.0045 -0.2676 0.6273 0.467 Uiso 1 1 calc R . .
H12H H 0.0495 -0.3325 0.5817 0.467 Uiso 1 1 calc R . .
C132 C 0.1065(4) 0.2085(14) 0.6043(5) 0.246(5) Uani 1 1 d . . .
H13A H 0.1474 0.2133 0.6346 0.370 Uiso 1 1 calc R . .
H13B H 0.0967 0.3093 0.5808 0.370 Uiso 1 1 calc R . .
H13C H 0.1052 0.1260 0.5695 0.370 Uiso 1 1 calc R . .
C133 C -0.0050(4) 0.1677(14) 0.6026(4) 0.222(5) Uani 1 1 d . . .
H13D H -0.0345 0.1453 0.6309 0.332 Uiso 1 1 calc R . .
H13E H -0.0072 0.0859 0.5673 0.332 Uiso 1 1 calc R . .
H13F H -0.0143 0.2693 0.5796 0.332 Uiso 1 1 calc R . .
C232 C -0.3137(2) 0.4424(7) 0.8172(3) 0.1325(16) Uani 1 1 d . . .
H23A H -0.3129 0.5161 0.7793 0.199 Uiso 1 1 calc R . .
H23B H -0.3243 0.4984 0.8562 0.199 Uiso 1 1 calc R . .
H23C H -0.3440 0.3609 0.8006 0.199 Uiso 1 1 calc R . .
C262 C -0.3319(3) -0.1590(8) 0.9129(3) 0.1425(18) Uani 1 1 d . . .
H26A H -0.3377 -0.2250 0.9515 0.214 Uiso 1 1 calc R . .
H26B H -0.3069 -0.2150 0.8861 0.214 Uiso 1 1 calc R . .
H26C H -0.3715 -0.1341 0.8827 0.214 Uiso 1 1 calc R . .
C263 C -0.3400(3) 0.0887(9) 0.9833(3) 0.1497(19) Uani 1 1 d . . .
H26D H -0.3193 0.1855 1.0019 0.225 Uiso 1 1 calc R . .
H26E H -0.3473 0.0245 1.0218 0.225 Uiso 1 1 calc R . .
H26F H -0.3790 0.1142 0.9518 0.225 Uiso 1 1 calc R . .
O1 O -0.09712(12) 0.0955(4) 0.87005(12) 0.0934(6) Uani 1 1 d . . .
O2 O 0.02382(13) -0.0449(5) 0.74663(15) 0.1164(9) Uani 1 1 d . . .
C1 C -0.1071(2) 0.3612(5) 0.8281(2) 0.1019(11) Uani 1 1 d . . .
H1A H -0.1408 0.3276 0.7895 0.122 Uiso 1 1 calc R . .
H1B H -0.0856 0.4480 0.8106 0.122 Uiso 1 1 calc R . .
C2 C -0.1051(2) 0.4200(6) 0.9555(2) 0.1126(12) Uani 1 1 d . . .
H2A H -0.1242 0.4598 0.9902 0.135 Uiso 1 1 calc R . .
H2B H -0.0653 0.3772 0.9685 0.135 Uiso 1 1 calc R . .
O5 O -0.20131(15) 0.6164(4) 0.81384(14) 0.1190(10) Uani 1 1 d . . .
H5 H -0.2102 0.5764 0.7741 0.179 Uiso 1 1 calc R . .
O6 O -0.27018(14) 0.0102(4) 0.82601(13) 0.1136(8) Uani 1 1 d . . .
H6 H -0.2347 -0.0221 0.8415 0.170 Uiso 1 1 calc R . .
O7 O -0.19595(12) -0.1085(4) 0.95275(12) 0.0960(7) Uani 1 1 d . . .
O8 O -0.11244(13) 0.0093(4) 1.02296(14) 0.1082(8) Uani 1 1 d . . .
Si1 Si 0.08084(7) 0.0000 0.71060(8) 0.1368(6) 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
C11 O1 1.439(4) . ?
C11 C12 1.510(5) . ?
C11 C1 1.512(6) . ?
C12 C13 1.516(6) . ?
C142 C14 1.524(6) . ?
C13 O2 1.442(5) . ?
C13 C14 1.525(5) . ?
C14 C15 1.529(5) . ?
C15 O1 1.437(4) . ?
C15 C16 1.509(5) . ?
C16 C17 1.486(5) . ?
C17 O8 1.209(4) . ?
C17 O7 1.360(4) . ?
C21 C2 1.326(5) . ?
C21 C22 1.500(6) . ?
C21 C1 1.513(5) . ?
C22 O5 1.442(5) . ?
C22 C23 1.550(6) . ?
C23 C24 1.517(6) . ?
C23 C232 1.528(6) . ?
C24 C25 1.518(6) . ?
C25 O6 1.431(5) . ?
C25 C26 1.547(6) . ?
C26 C262 1.528(7) . ?
C26 C263 1.541(7) . ?
C26 C27 1.553(6) . ?
C27 O7 1.448(4) . ?
C27 C28 1.498(6) . ?
C28 C29 1.272(8) . ?
C111 C112 1.505(13) . ?
C111 C113 1.565(10) . ?
C111 Si1 1.883(8) . ?
C121 C123 1.530(14) . ?
C121 C122 1.556(12) . ?
C121 Si1 1.879(10) . ?
C131 C133 1.496(10) . ?
C131 C132 1.537(9) . ?
C131 Si1 1.858(7) . ?
O2 Si1 1.616(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9516818
