#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061395.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_4061395
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049318g
_journal_year                    2005
_chemical_formula_sum            'C38 H62 N2 Si Ti'
_chemical_formula_weight         622.89
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                105.068(2)
_cell_angle_beta                 94.188(2)
_cell_angle_gamma                113.742(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9829(7)
_cell_length_b                   10.3129(8)
_cell_length_c                   10.5462(8)
_cell_measurement_temperature    113(2)
_cell_volume                     940.10(12)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    1.100
_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               4061395
loop_
_symmetry_equiv_pos_as_xyz
'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
Ti1 Ti 0.541260(17) 0.250041(17) 0.130211(16) 0.01278(5) Uani 1 1 d . . .
N2 N 0.38115(13) 0.03692(13) 0.02815(11) 0.0145(2) Uani 1 1 d . . .
C3 C 0.29079(15) -0.02210(15) 0.10541(14) 0.0164(2) Uani 1 1 d . . .
C4 C 0.32901(16) 0.03470(16) 0.24738(14) 0.0185(3) Uani 1 1 d . . .
C5 C 0.46935(16) 0.12530(15) 0.33354(13) 0.0166(2) Uani 1 1 d . . .
N6 N 0.59627(13) 0.19360(13) 0.29190(12) 0.0152(2) Uani 1 1 d . . .
C7 C 0.34634(15) -0.03616(15) -0.11500(13) 0.0156(2) Uani 1 1 d . . .
C8 C 0.25636(16) -0.00537(15) -0.20047(14) 0.0172(2) Uani 1 1 d . . .
C9 C 0.22822(17) -0.07672(18) -0.33854(15) 0.0221(3) Uani 1 1 d . . .
C10 C 0.28865(19) -0.17391(18) -0.39114(15) 0.0250(3) Uani 1 1 d . . .
C11 C 0.37819(18) -0.20156(17) -0.30607(16) 0.0236(3) Uani 1 1 d . . .
C12 C 0.40877(16) -0.13436(16) -0.16723(15) 0.0190(3) Uani 1 1 d . . .
C13 C 0.50459(18) -0.17257(18) -0.07843(16) 0.0231(3) Uani 1 1 d . . .
C14 C 0.6487(3) -0.1572(3) -0.1246(3) 0.0441(5) Uani 1 1 d . . .
C15 C 0.4172(3) -0.3332(4) -0.0773(5) 0.0658(10) Uani 1 1 d . . .
C16 C 0.18956(17) 0.10240(16) -0.15039(15) 0.0196(3) Uani 1 1 d . . .
C17 C 0.2522(2) 0.23603(19) -0.20345(18) 0.0281(3) Uani 1 1 d . . .
C18 C 0.0184(2) 0.0254(2) -0.1898(2) 0.0309(4) Uani 1 1 d . . .
C19 C 0.13980(18) -0.15302(18) 0.04577(17) 0.0257(3) Uani 1 1 d . . .
C20 C 0.47393(19) 0.14327(19) 0.48039(15) 0.0227(3) Uani 1 1 d . . .
C21 C 0.73627(15) 0.24475(15) 0.38139(13) 0.0161(2) Uani 1 1 d . . .
C22 C 0.82400(16) 0.39851(16) 0.44771(14) 0.0173(2) Uani 1 1 d . . .
C23 C 0.96009(17) 0.44456(17) 0.53308(15) 0.0212(3) Uani 1 1 d . . .
C24 C 1.00837(17) 0.34228(18) 0.55468(15) 0.0224(3) Uani 1 1 d . . .
C25 C 0.92111(18) 0.19138(18) 0.48890(16) 0.0222(3) Uani 1 1 d . . .
C26 C 0.78544(17) 0.13976(16) 0.40175(15) 0.0194(3) Uani 1 1 d . . .
C27 C 0.69859(19) -0.02759(17) 0.33058(17) 0.0248(3) Uani 1 1 d . . .
C28 C 0.7841(2) -0.0791(2) 0.2292(2) 0.0341(4) Uani 1 1 d . . .
C29 C 0.6699(2) -0.1165(2) 0.4294(2) 0.0327(4) Uani 1 1 d . . .
C30 C 0.77599(17) 0.51711(16) 0.43330(14) 0.0190(3) Uani 1 1 d . . .
C31 C 0.8768(2) 0.61448(18) 0.35864(17) 0.0250(3) Uani 1 1 d . . .
C32 C 0.7748(2) 0.61424(19) 0.57070(17) 0.0258(3) Uani 1 1 d . . .
C33 C 0.68404(16) 0.29630(16) 0.02526(13) 0.0164(2) Uani 1 1 d . . .
C34 C 0.76754(16) 0.36473(16) -0.07220(14) 0.0184(3) Uani 1 1 d . . .
C35 C 0.93487(18) 0.4156(2) -0.03219(18) 0.0264(3) Uani 1 1 d . . .
C36 C 0.7406(2) 0.5004(2) -0.0744(2) 0.0334(4) Uani 1 1 d . . .
C37 C 0.7088(2) 0.2488(2) -0.21233(16) 0.0337(4) Uani 1 1 d . . .
C38 C 0.45085(16) 0.40776(16) 0.15729(14) 0.0171(2) Uani 1 1 d . . .
Si39 Si 0.30709(4) 0.42454(4) 0.25362(4) 0.01950(9) Uani 1 1 d . . .
C40 C 0.2683(2) 0.5856(2) 0.2427(2) 0.0288(3) Uani 1 1 d . . .
C41 C 0.3714(2) 0.4568(2) 0.43524(17) 0.0277(3) Uani 1 1 d . . .
C42 C 0.12337(19) 0.25417(19) 0.19301(18) 0.0262(3) Uani 1 1 d . . .
H43 H 0.255(2) -0.001(2) 0.287(2) 0.019(5) Uiso 1 1 d . . .
H44 H 0.161(2) -0.058(2) -0.391(2) 0.020(5) Uiso 1 1 d . . .
H45 H 0.271(3) -0.216(3) -0.491(3) 0.041(7) Uiso 1 1 d . . .
H46 H 0.415(3) -0.269(3) -0.343(2) 0.027(5) Uiso 1 1 d . . .
H47 H 0.531(3) -0.108(3) 0.013(2) 0.030(6) Uiso 1 1 d . . .
H48 H 0.691(5) -0.073(5) -0.154(4) 0.090(12) Uiso 1 1 d . . .
H49 H 0.618(5) -0.236(6) -0.218(5) 0.106(15) Uiso 1 1 d . . .
H50 H 0.707(3) -0.183(3) -0.072(2) 0.032(6) Uiso 1 1 d . . .
H51 H 0.364(9) -0.392(10) -0.106(9) 0.17(3) Uiso 1 1 d . . .
H52 H 0.362(8) -0.303(7) -0.018(7) 0.14(2) Uiso 1 1 d . . .
H53 H 0.473(3) -0.356(3) -0.017(3) 0.042(7) Uiso 1 1 d . . .
H54 H 0.212(2) 0.134(2) -0.056(2) 0.017(4) Uiso 1 1 d . . .
H55 H 0.354(3) 0.278(3) -0.184(3) 0.043(7) Uiso 1 1 d . . .
H56 H 0.218(3) 0.199(3) -0.303(3) 0.035(6) Uiso 1 1 d . . .
H57 H 0.212(2) 0.310(2) -0.164(2) 0.022(5) Uiso 1 1 d . . .
H58 H -0.022(3) -0.060(3) -0.153(3) 0.037(6) Uiso 1 1 d . . .
H59 H -0.017(3) -0.016(3) -0.288(2) 0.031(6) Uiso 1 1 d . . .
H60 H -0.025(3) 0.091(3) -0.164(2) 0.026(5) Uiso 1 1 d . . .
H61 H 0.126(4) -0.202(4) -0.037(3) 0.056(8) Uiso 1 1 d . . .
H62 H 0.060(4) -0.121(4) 0.033(4) 0.078(11) Uiso 1 1 d . . .
H63 H 0.104(4) -0.207(4) 0.109(3) 0.064(9) Uiso 1 1 d . . .
H64 H 0.375(3) 0.113(3) 0.505(3) 0.042(7) Uiso 1 1 d . . .
H65 H 0.541(3) 0.243(3) 0.534(3) 0.037(6) Uiso 1 1 d . . .
H66 H 0.522(4) 0.089(4) 0.511(3) 0.060(9) Uiso 1 1 d . . .
H67 H 1.019(2) 0.552(2) 0.579(2) 0.018(4) Uiso 1 1 d . . .
H68 H 1.102(2) 0.383(2) 0.619(2) 0.021(5) Uiso 1 1 d . . .
H69 H 0.954(3) 0.122(3) 0.501(2) 0.029(5) Uiso 1 1 d . . .
H70 H 0.605(3) -0.051(2) 0.279(2) 0.023(5) Uiso 1 1 d . . .
H71 H 0.795(3) -0.030(3) 0.164(3) 0.037(6) Uiso 1 1 d . . .
H72 H 0.734(4) -0.178(4) 0.179(3) 0.054(8) Uiso 1 1 d . . .
H73 H 0.880(3) -0.069(3) 0.273(3) 0.037(6) Uiso 1 1 d . . .
H74 H 0.617(3) -0.218(3) 0.383(3) 0.034(6) Uiso 1 1 d . . .
H75 H 0.766(3) -0.099(3) 0.477(3) 0.037(6) Uiso 1 1 d . . .
H76 H 0.616(4) -0.089(4) 0.480(3) 0.058(9) Uiso 1 1 d . . .
H77 H 0.676(2) 0.468(2) 0.3820(19) 0.014(4) Uiso 1 1 d . . .
H78 H 0.983(3) 0.671(3) 0.413(3) 0.052(8) Uiso 1 1 d . . .
H79 H 0.883(3) 0.558(3) 0.278(3) 0.034(6) Uiso 1 1 d . . .
H80 H 0.836(3) 0.684(3) 0.340(3) 0.040(6) Uiso 1 1 d . . .
H81 H 0.738(2) 0.685(2) 0.558(2) 0.016(4) Uiso 1 1 d . . .
H82 H 0.716(3) 0.551(3) 0.620(3) 0.044(7) Uiso 1 1 d . . .
H83 H 0.873(3) 0.667(3) 0.625(3) 0.032(6) Uiso 1 1 d . . .
H84 H 0.706(3) 0.223(3) 0.044(3) 0.040(6) Uiso 1 1 d . . .
H85 H 0.984(2) 0.463(2) -0.094(2) 0.023(5) Uiso 1 1 d . . .
H86 H 0.952(3) 0.330(3) -0.025(3) 0.039(6) Uiso 1 1 d . . .
H87 H 0.975(3) 0.489(3) 0.059(2) 0.031(6) Uiso 1 1 d . . .
H88 H 0.789(3) 0.550(3) -0.131(3) 0.041(7) Uiso 1 1 d . . .
H89 H 0.767(3) 0.578(3) 0.018(3) 0.037(6) Uiso 1 1 d . . .
H90 H 0.640(3) 0.474(3) -0.102(3) 0.037(6) Uiso 1 1 d . . .
H91 H 0.760(3) 0.295(3) -0.279(2) 0.029(6) Uiso 1 1 d . . .
H92 H 0.605(3) 0.206(3) -0.241(3) 0.035(6) Uiso 1 1 d . . .
H93 H 0.724(3) 0.164(3) -0.210(2) 0.030(6) Uiso 1 1 d . . .
H94 H 0.541(3) 0.502(3) 0.197(2) 0.029(5) Uiso 1 1 d . . .
H95 H 0.421(2) 0.399(2) 0.069(2) 0.019(5) Uiso 1 1 d . . .
H96 H 0.237(3) 0.578(3) 0.149(2) 0.029(5) Uiso 1 1 d . . .
H97 H 0.348(4) 0.679(4) 0.278(3) 0.052(8) Uiso 1 1 d . . .
H98 H 0.198(3) 0.586(3) 0.283(3) 0.048(7) Uiso 1 1 d . . .
H99 H 0.463(3) 0.538(3) 0.476(3) 0.039(6) Uiso 1 1 d . . .
H100 H 0.306(3) 0.474(3) 0.488(3) 0.039(6) Uiso 1 1 d . . .
H101 H 0.382(3) 0.375(3) 0.449(2) 0.027(5) Uiso 1 1 d . . .
H102 H 0.052(3) 0.264(3) 0.239(3) 0.048(7) Uiso 1 1 d . . .
H103 H 0.128(3) 0.168(3) 0.208(3) 0.044(7) Uiso 1 1 d . . .
H104 H 0.083(3) 0.230(3) 0.102(3) 0.039(6) Uiso 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
Ti1 C33 1.8552(14) . ?
Ti1 N6 2.0457(11) . ?
Ti1 N2 2.0577(11) . ?
Ti1 C38 2.1261(14) . ?
Ti1 H84 2.02(3) . ?
N2 C3 1.3309(18) . ?
N2 C7 1.4453(17) . ?
C3 C4 1.4181(19) . ?
C3 C19 1.507(2) . ?
C4 C5 1.407(2) . ?
C4 H43 0.88(2) . ?
C5 N6 1.3483(18) . ?
C5 C20 1.5061(19) . ?
N6 C21 1.4413(18) . ?
C7 C8 1.4073(19) . ?
C7 C12 1.4091(19) . ?
C8 C9 1.399(2) . ?
C8 C16 1.517(2) . ?
C9 C10 1.387(2) . ?
C9 H44 0.95(2) . ?
C10 C11 1.381(2) . ?
C10 H45 1.00(3) . ?
C11 C12 1.398(2) . ?
C11 H46 0.92(2) . ?
C12 C13 1.521(2) . ?
C13 C14 1.514(3) . ?
C13 C15 1.534(3) . ?
C13 H47 0.97(2) . ?
C14 H48 0.94(4) . ?
C14 H49 1.03(5) . ?
C14 H50 0.93(3) . ?
C15 H51 0.60(9) . ?
C15 H52 0.94(7) . ?
C15 H53 0.95(3) . ?
C16 C18 1.534(2) . ?
C16 C17 1.537(2) . ?
C16 H54 0.94(2) . ?
C17 H55 0.91(3) . ?
C17 H56 1.00(3) . ?
C17 H57 1.01(2) . ?
C18 H58 1.00(3) . ?
C18 H59 0.99(2) . ?
C18 H60 0.94(2) . ?
C19 H61 0.86(3) . ?
C19 H62 0.99(4) . ?
C19 H63 0.97(4) . ?
C20 H64 0.99(3) . ?
C20 H65 0.95(3) . ?
C20 H66 0.97(3) . ?
C21 C22 1.409(2) . ?
C21 C26 1.4116(19) . ?
C22 C23 1.400(2) . ?
C22 C30 1.519(2) . ?
C23 C24 1.384(2) . ?
C23 H67 0.98(2) . ?
C24 C25 1.386(2) . ?
C24 H68 0.98(2) . ?
C25 C26 1.395(2) . ?
C25 H69 0.94(2) . ?
C26 C27 1.523(2) . ?
C27 C29 1.530(2) . ?
C27 C28 1.535(3) . ?
C27 H70 0.95(2) . ?
C28 H71 0.94(3) . ?
C28 H72 0.92(3) . ?
C28 H73 0.98(3) . ?
C29 H74 0.93(3) . ?
C29 H75 0.98(3) . ?
C29 H76 0.86(3) . ?
C30 C31 1.534(2) . ?
C30 C32 1.536(2) . ?
C30 H77 0.956(19) . ?
C31 H78 1.01(3) . ?
C31 H79 0.92(3) . ?
C31 H80 1.00(3) . ?
C32 H81 0.97(2) . ?
C32 H82 0.98(3) . ?
C32 H83 0.96(3) . ?
C33 C34 1.5093(19) . ?
C33 H84 0.93(3) . ?
C34 C35 1.523(2) . ?
C34 C37 1.532(2) . ?
C34 C36 1.533(2) . ?
C35 H85 0.96(2) . ?
C35 H86 0.98(3) . ?
C35 H87 0.99(2) . ?
C36 H88 0.92(3) . ?
C36 H89 1.03(3) . ?
C36 H90 0.93(3) . ?
C37 H91 1.01(2) . ?
C37 H92 0.94(3) . ?
C37 H93 0.95(3) . ?
C38 Si39 1.8556(15) . ?
C38 H94 0.98(2) . ?
C38 H95 0.93(2) . ?
Si39 C41 1.8731(18) . ?
Si39 C42 1.8734(17) . ?
Si39 C40 1.8795(18) . ?
C40 H96 0.98(2) . ?
C40 H97 0.93(3) . ?
C40 H98 0.85(3) . ?
C41 H99 0.92(3) . ?
C41 H100 0.93(3) . ?
C41 H101 0.94(2) . ?
C42 H102 0.91(3) . ?
C42 H103 0.96(3) . ?
C42 H104 0.94(3) . ?
