#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061819.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_4061819
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om058038d
_journal_year                    2005
_chemical_formula_sum            'C42 H58 Si3 Ti'
_chemical_formula_weight         695.05
_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                 95.5150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1670(4)
_cell_length_b                   11.3270(2)
_cell_length_c                   23.4860(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4016.14(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061819
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
Ti1 Ti 0.74430(3) 0.31990(4) 0.978904(18) 0.02222(12) Uani 1 1 d . . .
Si1 Si 0.74785(6) -0.01249(6) 0.93969(3) 0.0355(2) Uani 1 1 d . . .
Si2 Si 0.75454(4) 0.23507(6) 0.82041(3) 0.02350(16) Uani 1 1 d . . .
Si3 Si 1.05875(5) 0.15527(6) 0.77891(3) 0.03022(18) Uani 1 1 d . . .
C1 C 0.89107(16) 0.3932(2) 0.96481(11) 0.0290(6) Uani 1 1 d . . .
C2 C 0.90520(16) 0.2809(2) 0.98993(11) 0.0323(6) Uani 1 1 d . . .
C3 C 0.87538(17) 0.2835(3) 1.04505(12) 0.0369(7) Uani 1 1 d . . .
C4 C 0.84668(17) 0.3995(3) 1.05554(11) 0.0377(7) Uani 1 1 d . . .
C5 C 0.85502(17) 0.4672(2) 1.00563(12) 0.0339(6) Uani 1 1 d . . .
C6 C 0.92431(18) 0.4343(3) 0.91019(12) 0.0411(7) Uani 1 1 d . . .
H6A H 0.9798 0.4743 0.9185 0.062 Uiso 1 1 calc R . .
H6B H 0.8820 0.4874 0.8910 0.062 Uiso 1 1 calc R . .
H6C H 0.9324 0.3675 0.8861 0.062 Uiso 1 1 calc R . .
C7 C 0.95124(18) 0.1795(3) 0.96440(14) 0.0454(8) Uani 1 1 d . . .
H7A H 1.0142 0.1912 0.9701 0.068 Uiso 1 1 calc R . .
H7B H 0.9330 0.1751 0.9242 0.068 Uiso 1 1 calc R . .
H7C H 0.9360 0.1074 0.9825 0.068 Uiso 1 1 calc R . .
C8 C 0.8824(2) 0.1854(3) 1.08826(14) 0.0600(9) Uani 1 1 d . . .
H8A H 0.8937 0.1123 1.0696 0.090 Uiso 1 1 calc R . .
H8B H 0.8279 0.1794 1.1057 0.090 Uiso 1 1 calc R . .
H8C H 0.9301 0.2018 1.1171 0.090 Uiso 1 1 calc R . .
C9 C 0.8325(2) 0.4459(3) 1.11422(13) 0.0599(10) Uani 1 1 d . . .
H9A H 0.7947 0.3929 1.1325 0.090 Uiso 1 1 calc R . .
H9B H 0.8053 0.5224 1.1107 0.090 Uiso 1 1 calc R . .
H9C H 0.8885 0.4520 1.1368 0.090 Uiso 1 1 calc R . .
C10 C 0.8473(2) 0.5986(2) 0.99864(15) 0.0527(9) Uani 1 1 d . . .
H10A H 0.8334 0.6334 1.0340 0.079 Uiso 1 1 calc R . .
H10B H 0.8011 0.6166 0.9690 0.079 Uiso 1 1 calc R . .
H10C H 0.9024 0.6300 0.9884 0.079 Uiso 1 1 calc R . .
C11 C 0.58788(16) 0.3308(2) 0.94505(10) 0.0298(6) Uani 1 1 d . . .
C12 C 0.59739(17) 0.2597(2) 0.99462(11) 0.0303(6) Uani 1 1 d . . .
C13 C 0.62712(17) 0.3331(2) 1.04126(10) 0.0300(6) Uani 1 1 d . . .
C14 C 0.63478(16) 0.4488(2) 1.02079(11) 0.0296(6) Uani 1 1 d . . .
C15 C 0.61217(16) 0.4467(2) 0.96118(11) 0.0304(6) Uani 1 1 d . . .
C16 C 0.54965(18) 0.2888(3) 0.88734(12) 0.0494(8) Uani 1 1 d . . .
H16A H 0.4864 0.2836 0.8867 0.074 Uiso 1 1 calc R . .
H16B H 0.5734 0.2125 0.8798 0.074 Uiso 1 1 calc R . .
H16C H 0.5647 0.3436 0.8586 0.074 Uiso 1 1 calc R . .
C17 C 0.5628(2) 0.1370(3) 0.99919(16) 0.0576(9) Uani 1 1 d . . .
H17A H 0.5009 0.1399 1.0047 0.086 Uiso 1 1 calc R . .
H17B H 0.5944 0.0978 1.0311 0.086 Uiso 1 1 calc R . .
H17C H 0.5707 0.0944 0.9647 0.086 Uiso 1 1 calc R . .
C18 C 0.6341(2) 0.2940(3) 1.10310(12) 0.0509(8) Uani 1 1 d . . .
H18A H 0.6459 0.3613 1.1275 0.076 Uiso 1 1 calc R . .
H18B H 0.6815 0.2380 1.1098 0.076 Uiso 1 1 calc R . .
H18C H 0.5794 0.2580 1.1112 0.076 Uiso 1 1 calc R . .
C19 C 0.6424(2) 0.5613(3) 1.05522(15) 0.0522(8) Uani 1 1 d . . .
H19A H 0.5894 0.6071 1.0473 0.078 Uiso 1 1 calc R . .
H19B H 0.6924 0.6059 1.0451 0.078 Uiso 1 1 calc R . .
H19C H 0.6502 0.5425 1.0952 0.078 Uiso 1 1 calc R . .
C20 C 0.5990(2) 0.5563(3) 0.92492(14) 0.0522(9) Uani 1 1 d . . .
H20A H 0.5791 0.5345 0.8863 0.078 Uiso 1 1 calc R . .
H20B H 0.6541 0.5983 0.9254 0.078 Uiso 1 1 calc R . .
H20C H 0.5555 0.6060 0.9400 0.078 Uiso 1 1 calc R . .
C21 C 0.74669(16) 0.1524(2) 0.93789(10) 0.0245(5) Uani 1 1 d . . .
C22 C 0.74817(15) 0.2344(2) 0.89849(10) 0.0227(5) Uani 1 1 d . . .
C23 C 0.87022(17) 0.2135(2) 0.80532(10) 0.0280(6) Uani 1 1 d . . .
C24 C 0.94436(17) 0.1921(2) 0.79331(11) 0.0307(6) Uani 1 1 d . . .
C25 C 0.71548(16) 0.3768(2) 0.78501(10) 0.0262(5) Uani 1 1 d . . .
C26 C 0.71536(16) 0.4846(2) 0.81347(11) 0.0289(6) Uani 1 1 d . . .
H26 H 0.7329 0.4872 0.8525 0.035 Uiso 1 1 calc R . .
C27 C 0.68969(17) 0.5883(2) 0.78500(12) 0.0360(6) Uani 1 1 d . . .
H27 H 0.6895 0.6592 0.8050 0.043 Uiso 1 1 calc R . .
C28 C 0.66460(19) 0.5860(2) 0.72721(13) 0.0407(7) Uani 1 1 d . . .
H28 H 0.6476 0.6554 0.7080 0.049 Uiso 1 1 calc R . .
C29 C 0.6647(2) 0.4815(3) 0.69786(12) 0.0468(8) Uani 1 1 d . . .
H29 H 0.6481 0.4798 0.6587 0.056 Uiso 1 1 calc R . .
C30 C 0.6897(2) 0.3782(2) 0.72685(11) 0.0407(7) Uani 1 1 d . . .
H30 H 0.6890 0.3076 0.7065 0.049 Uiso 1 1 calc R . .
C31 C 0.69442(16) 0.1106(2) 0.78019(10) 0.0255(5) Uani 1 1 d . . .
C32 C 0.60246(17) 0.1100(2) 0.76706(11) 0.0318(6) Uani 1 1 d . . .
H32 H 0.5696 0.1751 0.7766 0.038 Uiso 1 1 calc R . .
C33 C 0.55921(19) 0.0144(3) 0.74019(12) 0.0404(7) Uani 1 1 d . . .
H33 H 0.4980 0.0156 0.7321 0.048 Uiso 1 1 calc R . .
C34 C 0.60718(19) -0.0826(3) 0.72547(12) 0.0421(7) Uani 1 1 d . . .
H34 H 0.5782 -0.1476 0.7082 0.051 Uiso 1 1 calc R . .
C35 C 0.69783(19) -0.0830(2) 0.73630(12) 0.0397(7) Uani 1 1 d . . .
H35 H 0.7303 -0.1477 0.7257 0.048 Uiso 1 1 calc R . .
C36 C 0.74082(18) 0.0128(2) 0.76306(11) 0.0314(6) Uani 1 1 d . . .
H36 H 0.8023 0.0118 0.7697 0.038 Uiso 1 1 calc R . .
C37 C 0.6482(2) -0.0789(2) 0.89889(13) 0.0442(7) Uani 1 1 d . . .
H37A H 0.5961 -0.0576 0.9168 0.066 Uiso 1 1 calc R . .
H37B H 0.6540 -0.1632 0.8986 0.066 Uiso 1 1 calc R . .
H37C H 0.6431 -0.0498 0.8603 0.066 Uiso 1 1 calc R . .
C38 C 0.8461(2) -0.0740(3) 0.90733(14) 0.0521(8) Uani 1 1 d . . .
H38A H 0.8358 -0.1557 0.8980 0.078 Uiso 1 1 calc R . .
H38B H 0.8977 -0.0671 0.9342 0.078 Uiso 1 1 calc R . .
H38C H 0.8552 -0.0308 0.8732 0.078 Uiso 1 1 calc R . .
C39 C 0.7528(3) -0.0696(3) 1.01479(13) 0.0643(10) Uani 1 1 d . . .
H39A H 0.7065 -0.0340 1.0340 0.097 Uiso 1 1 calc R . .
H39B H 0.8092 -0.0503 1.0347 0.097 Uiso 1 1 calc R . .
H39C H 0.7452 -0.1538 1.0141 0.097 Uiso 1 1 calc R . .
C40 C 1.0845(2) 0.2289(3) 0.71239(14) 0.0580(9) Uani 1 1 d . . .
H40A H 1.1421 0.2047 0.7031 0.087 Uiso 1 1 calc R . .
H40B H 1.0838 0.3130 0.7177 0.087 Uiso 1 1 calc R . .
H40C H 1.0409 0.2074 0.6818 0.087 Uiso 1 1 calc R . .
C41 C 1.0651(2) -0.0062(3) 0.77052(18) 0.0680(11) Uani 1 1 d . . .
H41A H 1.0238 -0.0309 0.7392 0.102 Uiso 1 1 calc R . .
H41B H 1.0508 -0.0440 0.8050 0.102 Uiso 1 1 calc R . .
H41C H 1.1240 -0.0279 0.7629 0.102 Uiso 1 1 calc R . .
C42 C 1.1321(2) 0.2065(4) 0.84177(14) 0.0651(10) Uani 1 1 d . . .
H42A H 1.1157 0.1680 0.8756 0.098 Uiso 1 1 calc R . .
H42B H 1.1261 0.2904 0.8458 0.098 Uiso 1 1 calc R . .
H42C H 1.1925 0.1877 0.8365 0.098 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
Ti1 C22 2.128(2) . ?
Ti1 C21 2.130(2) . ?
Ti1 C12 2.392(3) . ?
Ti1 C5 2.408(3) . ?
Ti1 C13 2.414(2) . ?
Ti1 C1 2.428(2) . ?
Ti1 C11 2.432(2) . ?
Ti1 C4 2.434(3) . ?
Ti1 C3 2.438(3) . ?
Ti1 C15 2.468(2) . ?
Ti1 C2 2.469(2) . ?
Ti1 C14 2.484(2) . ?
Si1 C21 1.868(2) . ?
Si1 C37 1.868(3) . ?
Si1 C38 1.871(3) . ?
Si1 C39 1.873(3) . ?
Si2 C23 1.839(3) . ?
Si2 C22 1.846(2) . ?
Si2 C25 1.877(2) . ?
Si2 C31 1.883(2) . ?
Si3 C41 1.843(3) . ?
Si3 C40 1.846(3) . ?
Si3 C24 1.847(3) . ?
Si3 C42 1.854(3) . ?
C1 C2 1.410(4) . ?
C1 C5 1.422(4) . ?
C1 C6 1.497(4) . ?
C2 C3 1.412(4) . ?
C2 C7 1.499(4) . ?
C3 C4 1.413(4) . ?
C3 C8 1.501(4) . ?
C4 C5 1.417(4) . ?
C4 C9 1.510(4) . ?
C5 C10 1.501(4) . ?
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 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.405(4) . ?
C11 C12 1.411(4) . ?
C11 C16 1.500(4) . ?
C12 C13 1.414(4) . ?
C12 C17 1.493(4) . ?
C13 C14 1.404(4) . ?
C13 C18 1.512(4) . ?
C14 C15 1.409(4) . ?
C14 C19 1.508(4) . ?
C15 C20 1.508(4) . ?
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 . ?
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 1.313(3) . ?
C23 C24 1.210(3) . ?
C25 C30 1.384(4) . ?
C25 C26 1.392(3) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.393(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
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 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
