#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061462.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_4061462
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050179s
_journal_year                    2005
_chemical_formula_sum            'C38 H41 N Si Ti'
_chemical_formula_weight         587.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.119(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.633(4)
_cell_length_b                   11.2928(17)
_cell_length_c                   22.587(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6455.5(17)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.209
_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      'C 2/c'
_cod_database_code               4061462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Ti Ti 0.04599(3) 0.23125(7) 0.22410(4) 0.0237(3) Uani 1 1 d . . .
N N -0.02888(14) 0.2341(3) 0.19630(16) 0.0253(9) Uani 1 1 d . . .
Si Si -0.06739(5) 0.25964(11) 0.12653(6) 0.0262(4) Uani 1 1 d . . .
C2 C 0.0852(2) 0.3918(4) 0.2149(3) 0.0470(15) Uani 1 1 d . . .
H2A H 0.0573 0.4502 0.2139 0.056 Uiso 1 1 calc R . .
H2B H 0.1070 0.4017 0.2537 0.056 Uiso 1 1 calc R . .
C3 C 0.09026(18) 0.0915(4) 0.2003(2) 0.0307(11) Uani 1 1 d . . .
H3A H 0.0913 0.1086 0.1584 0.037 Uiso 1 1 calc R . .
H3B H 0.1253 0.1114 0.2208 0.037 Uiso 1 1 calc R . .
C111 C -0.09294(19) 0.4152(4) 0.1196(2) 0.0338(12) Uani 1 1 d . . .
C112 C -0.1395(2) 0.4428(5) 0.0803(3) 0.0502(15) Uani 1 1 d . . .
H12A H -0.1590 0.3829 0.0588 0.060 Uiso 1 1 calc R . .
C113 C -0.1566(2) 0.5596(6) 0.0738(3) 0.066(2) Uani 1 1 d . . .
H13A H -0.1872 0.5769 0.0473 0.079 Uiso 1 1 calc R . .
C114 C -0.1299(3) 0.6490(6) 0.1050(4) 0.069(2) Uani 1 1 d . . .
H14A H -0.1427 0.7261 0.1006 0.083 Uiso 1 1 calc R . .
C115 C -0.0833(3) 0.6248(5) 0.1437(3) 0.0572(17) Uani 1 1 d . . .
H15A H -0.0644 0.6857 0.1649 0.069 Uiso 1 1 calc R . .
C116 C -0.0655(2) 0.5099(4) 0.1501(2) 0.0407(13) Uani 1 1 d . . .
H16A H -0.0341 0.4945 0.1758 0.049 Uiso 1 1 calc R . .
C121 C -0.12621(18) 0.1573(4) 0.1150(2) 0.0292(11) Uani 1 1 d . . .
C21 C 0.11937(19) 0.4427(4) 0.1719(2) 0.0393(13) Uani 1 1 d . . .
C122 C -0.1303(2) 0.0621(4) 0.0758(2) 0.0405(13) Uani 1 1 d . . .
H22A H -0.1029 0.0470 0.0543 0.049 Uiso 1 1 calc R . .
C22 C 0.0805(3) 0.4614(9) 0.1116(3) 0.123(4) Uani 1 1 d . . .
H22B H 0.0996 0.4921 0.0817 0.185 Uiso 1 1 calc R . .
H22C H 0.0534 0.5165 0.1180 0.185 Uiso 1 1 calc R . .
H22D H 0.0646 0.3871 0.0983 0.185 Uiso 1 1 calc R . .
C123 C -0.1740(2) -0.0108(5) 0.0679(3) 0.0544(16) Uani 1 1 d . . .
H23A H -0.1761 -0.0735 0.0409 0.065 Uiso 1 1 calc R . .
C23 C 0.1417(3) 0.5618(5) 0.1909(4) 0.098(3) Uani 1 1 d . . .
H23B H 0.1657 0.5542 0.2279 0.148 Uiso 1 1 calc R . .
H23C H 0.1135 0.6145 0.1966 0.148 Uiso 1 1 calc R . .
H23D H 0.1601 0.5930 0.1606 0.148 Uiso 1 1 calc R . .
C124 C -0.2151(2) 0.0095(5) 0.1003(3) 0.0556(16) Uani 1 1 d . . .
H24A H -0.2446 -0.0396 0.0954 0.067 Uiso 1 1 calc R . .
C125 C -0.2115(2) 0.1023(5) 0.1394(3) 0.0508(15) Uani 1 1 d . . .
H25A H -0.2386 0.1162 0.1615 0.061 Uiso 1 1 calc R . .
C126 C -0.16804(19) 0.1756(4) 0.1464(2) 0.0412(13) Uani 1 1 d . . .
H26A H -0.1666 0.2391 0.1728 0.049 Uiso 1 1 calc R . .
C31 C 0.09204(18) -0.0453(4) 0.2009(2) 0.0306(11) Uani 1 1 d . . .
C131 C -0.02618(18) 0.2383(4) 0.0655(2) 0.0289(11) Uani 1 1 d . . .
C32 C 0.1112(2) -0.0883(4) 0.2653(2) 0.0408(13) Uani 1 1 d . . .
H32A H 0.1118 -0.1733 0.2660 0.061 Uiso 1 1 calc R . .
H32B H 0.0876 -0.0600 0.2912 0.061 Uiso 1 1 calc R . .
H32C H 0.1461 -0.0585 0.2789 0.061 Uiso 1 1 calc R . .
C132 C 0.0053(2) 0.1390(4) 0.0647(2) 0.0396(13) Uani 1 1 d . . .
H32D H 0.0042 0.0810 0.0937 0.048 Uiso 1 1 calc R . .
C33 C 0.03587(19) -0.0958(4) 0.1813(2) 0.0421(13) Uani 1 1 d . . .
H33A H 0.0227 -0.0706 0.1411 0.063 Uiso 1 1 calc R . .
H33B H 0.0129 -0.0675 0.2079 0.063 Uiso 1 1 calc R . .
H33C H 0.0372 -0.1808 0.1828 0.063 Uiso 1 1 calc R . .
C133 C 0.0382(2) 0.1224(5) 0.0227(2) 0.0442(14) Uani 1 1 d . . .
H33D H 0.0597 0.0556 0.0244 0.053 Uiso 1 1 calc R . .
C134 C 0.0391(2) 0.2054(5) -0.0216(2) 0.0403(13) Uani 1 1 d . . .
H34A H 0.0606 0.1944 -0.0507 0.048 Uiso 1 1 calc R . .
C135 C 0.0080(2) 0.3044(5) -0.0227(2) 0.0438(14) Uani 1 1 d . . .
H35A H 0.0087 0.3608 -0.0525 0.053 Uiso 1 1 calc R . .
C136 C -0.0241(2) 0.3211(4) 0.0200(2) 0.0389(13) Uani 1 1 d . . .
H36A H -0.0448 0.3890 0.0186 0.047 Uiso 1 1 calc R . .
C211 C 0.1624(2) 0.3572(4) 0.1610(2) 0.0378(13) Uani 1 1 d . . .
C212 C 0.2041(2) 0.3376(5) 0.2077(3) 0.066(2) Uani 1 1 d . . .
H21C H 0.2027 0.3800 0.2427 0.079 Uiso 1 1 calc R . .
C213 C 0.2465(3) 0.2651(7) 0.2089(5) 0.089(2) Uani 1 1 d . . .
H21F H 0.2727 0.2565 0.2422 0.106 Uiso 1 1 calc R . .
C214 C 0.2465(4) 0.2084(7) 0.1584(5) 0.095(3) Uani 1 1 d . . .
H21G H 0.2752 0.1579 0.1581 0.114 Uiso 1 1 calc R . .
C215 C 0.2123(4) 0.2112(7) 0.1074(4) 0.086(3) Uani 1 1 d . . .
H21B H 0.2167 0.1664 0.0740 0.104 Uiso 1 1 calc R . .
C216 C 0.1646(4) 0.2947(7) 0.1080(4) 0.096(3) Uani 1 1 d . . .
H21A H 0.1385 0.3031 0.0746 0.115 Uiso 1 1 calc R . .
C311 C 0.13053(19) -0.0890(4) 0.1593(2) 0.0306(11) Uani 1 1 d . . .
C312 C 0.1832(2) -0.0615(5) 0.1722(3) 0.0497(15) Uani 1 1 d . . .
H31A H 0.1953 -0.0175 0.2064 0.060 Uiso 1 1 calc R . .
C313 C 0.2189(2) -0.0974(6) 0.1357(3) 0.0614(17) Uani 1 1 d . . .
H31C H 0.2545 -0.0784 0.1458 0.074 Uiso 1 1 calc R . .
C314 C 0.2016(3) -0.1617(6) 0.0842(3) 0.0617(18) Uani 1 1 d . . .
H31E H 0.2251 -0.1854 0.0591 0.074 Uiso 1 1 calc R . .
C315 C 0.1505(3) -0.1888(6) 0.0712(3) 0.0597(17) Uani 1 1 d . . .
H31D H 0.1388 -0.2328 0.0369 0.072 Uiso 1 1 calc R . .
C316 C 0.1140(2) -0.1534(4) 0.1073(2) 0.0440(14) Uani 1 1 d . . .
H31B H 0.0785 -0.1729 0.0965 0.053 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
Ti N 1.917(4) 2 ?
Ti N 1.923(4) . ?
Ti C3 2.064(4) . ?
Ti C2 2.100(5) . ?
Ti Ti 2.7934(15) 2 ?
N Si 1.746(4) . ?
N Ti 1.917(4) 2 ?
Si C111 1.873(5) . ?
Si C131 1.880(5) . ?
Si C121 1.885(5) . ?
C2 C21 1.519(7) . ?
C3 C31 1.546(6) . ?
C111 C116 1.400(7) . ?
C111 C112 1.404(7) . ?
C112 C113 1.390(8) . ?
C113 C114 1.352(9) . ?
C114 C115 1.390(9) . ?
C115 C116 1.376(7) . ?
C121 C122 1.387(7) . ?
C121 C126 1.391(7) . ?
C21 C23 1.498(8) . ?
C21 C211 1.516(7) . ?
C21 C22 1.569(8) . ?
C122 C123 1.380(7) . ?
C123 C124 1.394(8) . ?
C124 C125 1.364(8) . ?
C125 C126 1.378(7) . ?
C31 C32 1.537(7) . ?
C31 C33 1.547(7) . ?
C31 C311 1.548(6) . ?
C131 C132 1.384(6) . ?
C131 C136 1.396(6) . ?
C132 C133 1.378(7) . ?
C133 C134 1.375(7) . ?
C134 C135 1.371(7) . ?
C135 C136 1.378(7) . ?
C211 C212 1.395(8) . ?
C211 C216 1.398(8) . ?
C212 C213 1.357(9) . ?
C213 C214 1.308(11) . ?
C214 C215 1.335(12) . ?
C215 C216 1.546(12) . ?
C311 C312 1.370(7) . ?
C311 C316 1.390(7) . ?
C312 C313 1.386(7) . ?
C313 C314 1.384(9) . ?
C314 C315 1.331(9) . ?
C315 C316 1.393(8) . ?
