#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020211.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_4020211
loop_
_publ_author_name
'Jean-Pierre Uttaro'
'Gérard Audran'
'Honoré Monti'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3484
_journal_page_last               3489
_journal_paper_doi               10.1021/jo050039s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H34 O5 Si'
_chemical_formula_weight         418.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.182(3)
_cell_angle_beta                 79.392(4)
_cell_angle_gamma                77.474(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9030(3)
_cell_length_b                   10.8770(7)
_cell_length_c                   16.7280(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1201.08(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.157
_refine_diff_density_rms         0.066
_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               4020211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.43456(8) 0.75908(6) 0.14972(3) 0.0468(2) Uani 1 1 d . . .
O1 O -0.0819(3) 0.69796(15) 0.33495(9) 0.0555(4) Uani 1 1 d . . .
O2 O -0.2279(3) 0.88844(19) 0.28505(11) 0.0719(5) Uani 1 1 d . . .
O3 O 0.2865(3) 0.93763(15) 0.40640(9) 0.0547(4) Uani 1 1 d . . .
O4 O 0.2696(2) 0.77530(14) 0.23474(8) 0.0467(4) Uani 1 1 d . . .
O5 O 0.1285(3) 0.62220(14) 0.56143(9) 0.0546(4) Uani 1 1 d . . .
C1 C -0.0256(3) 0.75462(19) 0.45825(11) 0.0432(5) Uani 1 1 d . . .
C2 C -0.0252(3) 0.86884(18) 0.39401(11) 0.0425(4) Uani 1 1 d . . .
H2 H -0.1013 0.9496 0.4103 0.051 Uiso 1 1 d R . .
C3 C 0.1884(3) 0.87911(18) 0.35635(11) 0.0402(4) Uani 1 1 d . . .
C4 C 0.3142(3) 0.76316(18) 0.31584(11) 0.0420(4) Uani 1 1 d . . .
H4 H 0.4571 0.7638 0.3182 0.050 Uiso 1 1 d R . .
C5 C 0.2627(4) 0.63889(19) 0.35990(12) 0.0495(5) Uani 1 1 d . . .
H5A H 0.2932 0.5725 0.3154 0.059 Uiso 1 1 d R . .
H5B H 0.3483 0.6112 0.4069 0.059 Uiso 1 1 d R . .
C6 C 0.0436(4) 0.65127(19) 0.39801(12) 0.0480(5) Uani 1 1 d . . .
H6 H 0.0184 0.5630 0.4203 0.058 Uiso 1 1 d R . .
C7 C -0.1241(3) 0.8260(2) 0.33095(13) 0.0514(5) Uani 1 1 d . . .
C8 C -0.2396(4) 0.7531(3) 0.50370(15) 0.0630(6) Uani 1 1 d . . .
H8A H -0.2867 0.8254 0.5350 0.076 Uiso 1 1 d R . .
H8B H -0.3270 0.7554 0.4648 0.076 Uiso 1 1 d R . .
H8C H -0.2390 0.6774 0.5396 0.076 Uiso 1 1 d R . .
C9 C 0.2442(4) 1.0009(2) 0.32879(13) 0.0552(6) Uani 1 1 d . . .
H9A H 0.3750 0.9991 0.2852 0.066 Uiso 1 1 d R . .
H9B H 0.1323 1.0799 0.3357 0.066 Uiso 1 1 d R . .
C10 C 0.6446(5) 0.6256(3) 0.16607(19) 0.0842(9) Uani 1 1 d . . .
H10A H 0.6000 0.5473 0.1687 0.101 Uiso 1 1 d R . .
H10B H 0.7540 0.6282 0.1216 0.101 Uiso 1 1 d R . .
H10C H 0.6888 0.6319 0.2163 0.101 Uiso 1 1 d R . .
C11 C 0.5327(5) 0.9065(3) 0.11882(17) 0.0736(7) Uani 1 1 d . . .
H11A H 0.5824 0.9294 0.1638 0.088 Uiso 1 1 d R . .
H11B H 0.6398 0.8935 0.0732 0.088 Uiso 1 1 d R . .
H11C H 0.4263 0.9730 0.1038 0.088 Uiso 1 1 d R . .
C12 C 0.2870(4) 0.7302(2) 0.07278(13) 0.0559(6) Uani 1 1 d . . .
C13 C 0.2099(6) 0.6076(4) 0.1004(2) 0.0975(11) Uani 1 1 d . . .
H13A H 0.3204 0.5393 0.1086 0.117 Uiso 1 1 d R . .
H13B H 0.1173 0.6183 0.1507 0.117 Uiso 1 1 d R . .
H13C H 0.1423 0.5890 0.0594 0.117 Uiso 1 1 d R . .
C14 C 0.1127(5) 0.8406(4) 0.06463(19) 0.0906(11) Uani 1 1 d . . .
H14A H 0.0422 0.8274 0.0230 0.109 Uiso 1 1 d R . .
H14B H 0.0224 0.8474 0.1156 0.109 Uiso 1 1 d R . .
H14C H 0.1637 0.9170 0.0501 0.109 Uiso 1 1 d R . .
C15 C 0.4233(5) 0.7164(4) -0.01067(16) 0.0841(9) Uani 1 1 d . . .
H15A H 0.4747 0.7922 -0.0280 0.101 Uiso 1 1 d R . .
H15B H 0.5332 0.6462 -0.0062 0.101 Uiso 1 1 d R . .
H15C H 0.3470 0.7019 -0.0500 0.101 Uiso 1 1 d R . .
C16 C 0.1144(3) 0.74499(19) 0.51979(11) 0.0460(5) Uani 1 1 d . . .
H16A H 0.0595 0.8121 0.5579 0.055 Uiso 1 1 d R . .
H16B H 0.2467 0.7619 0.4953 0.055 Uiso 1 1 d R . .
C17 C 0.2524(4) 0.6022(2) 0.62311(14) 0.0610(6) Uani 1 1 d . . .
H17A H 0.3864 0.6275 0.5943 0.073 Uiso 1 1 d R . .
H17B H 0.2684 0.5087 0.6360 0.073 Uiso 1 1 d R . .
C18 C 0.1580(4) 0.6728(2) 0.69648(14) 0.0583(6) Uani 1 1 d . . .
C19 C -0.0207(5) 0.6490(3) 0.74069(16) 0.0776(8) Uani 1 1 d . . .
H19 H -0.1087 0.5847 0.7190 0.093 Uiso 1 1 d R . .
C20 C -0.1126(8) 0.7103(4) 0.8096(2) 0.1145(15) Uani 1 1 d . . .
H20 H -0.2549 0.6862 0.8431 0.137 Uiso 1 1 d R . .
C21 C -0.0274(12) 0.7949(4) 0.8349(2) 0.131(2) Uani 1 1 d . . .
H21 H -0.0804 0.8305 0.8998 0.158 Uiso 1 1 d R . .
C22 C 0.1462(11) 0.8236(4) 0.7937(3) 0.133(2) Uani 1 1 d . . .
H22 H 0.2297 0.9065 0.8064 0.159 Uiso 1 1 d R . .
C23 C 0.2425(7) 0.7615(3) 0.7222(2) 0.0959(11) Uani 1 1 d . . .
H23 H 0.3666 0.7789 0.6912 0.115 Uiso 1 1 d 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 O4 1.6512(13) . ?
Si1 C10 1.851(3) . ?
Si1 C11 1.855(3) . ?
Si1 C12 1.874(2) . ?
O1 C7 1.356(3) . ?
O1 C6 1.462(3) . ?
O2 C7 1.196(3) . ?
O3 C9 1.444(3) . ?
O3 C3 1.445(2) . ?
O4 C4 1.431(2) . ?
O5 C16 1.423(2) . ?
O5 C17 1.426(3) . ?
C1 C16 1.517(3) . ?
C1 C8 1.535(3) . ?
C1 C6 1.538(3) . ?
C1 C2 1.543(3) . ?
C2 C3 1.515(3) . ?
C2 C7 1.522(3) . ?
C2 H2 0.9621 . ?
C3 C9 1.458(3) . ?
C3 C4 1.522(3) . ?
C4 C5 1.540(3) . ?
C4 H4 0.9964 . ?
C5 C6 1.513(3) . ?
C5 H5A 1.0592 . ?
C5 H5B 1.0473 . ?
C6 H6 1.0264 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9599 . ?
C9 H9A 1.0492 . ?
C9 H9B 1.0253 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9603 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C12 C14 1.517(4) . ?
C12 C13 1.532(4) . ?
C12 C15 1.537(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9927 . ?
C16 H16B 0.9762 . ?
C17 C18 1.494(4) . ?
C17 H17A 1.0385 . ?
C17 H17B 1.0000 . ?
C18 C23 1.375(4) . ?
C18 C19 1.376(4) . ?
C19 C20 1.380(4) . ?
C19 H19 1.1466 . ?
C20 C21 1.339(7) . ?
C20 H20 1.1054 . ?
C21 C22 1.347(8) . ?
C21 H21 1.1635 . ?
C22 C23 1.426(7) . ?
C22 H22 1.2272 . ?
C23 H23 0.9600 . ?
