#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060746.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_4060746
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C44 H64 N4 O2 Ti2'
_chemical_formula_weight         776.79
_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                98.7250(10)
_cell_angle_beta                 101.0590(10)
_cell_angle_gamma                101.6670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6543(4)
_cell_length_b                   13.6390(5)
_cell_length_c                   16.6895(7)
_cell_measurement_temperature    143(2)
_cell_volume                     2070.32(14)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.246
_cod_database_code               4060746
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
Ti1 Ti 0.03316(5) -0.00081(3) 0.24025(3) 0.02348(13) Uani 1 1 d . . .
Ti2 Ti 0.23150(5) 0.13758(3) 0.39204(3) 0.02358(13) Uani 1 1 d . . .
H1 H 0.222(4) 0.065(3) 0.284(2) 0.056(11) Uiso 1 1 d . . .
O1 O 0.00308(19) 0.30946(13) 0.24188(11) 0.0249(4) Uani 1 1 d . . .
N1 N 0.0342(2) 0.09234(16) 0.15378(14) 0.0266(5) Uani 1 1 d . . .
N2 N -0.1703(2) 0.04149(16) 0.19321(14) 0.0260(5) Uani 1 1 d . . .
N3 N 0.1569(2) 0.27234(17) 0.43930(13) 0.0265(5) Uani 1 1 d . . .
N4 N 0.3032(2) 0.27034(16) 0.35214(14) 0.0259(5) Uani 1 1 d . . .
C1 C 0.2289(4) 0.0986(3) 0.0798(3) 0.0557(10) Uani 1 1 d . . .
H1A H 0.2746 0.0625 0.1199 0.084 Uiso 1 1 calc R . .
H1B H 0.3044 0.1453 0.0630 0.084 Uiso 1 1 calc R . .
H1C H 0.1683 0.0489 0.0306 0.084 Uiso 1 1 calc R . .
C2 C 0.1365(3) 0.1581(2) 0.11907(18) 0.0327(6) Uani 1 1 d . . .
H2A H 0.1993 0.2144 0.1639 0.046 Uiso 1 1 calc R . .
H2B H 0.0821 0.1885 0.0768 0.046 Uiso 1 1 calc R . .
C3 C -0.3531(3) -0.0407(3) 0.2595(2) 0.0454(8) Uani 1 1 d . . .
H3A H -0.3151 -0.1011 0.2461 0.068 Uiso 1 1 calc R . .
H3B H -0.4580 -0.0620 0.2550 0.068 Uiso 1 1 calc R . .
H3C H -0.3048 -0.0043 0.3164 0.068 Uiso 1 1 calc R . .
C4 C -0.4240(3) -0.0240(3) 0.1127(2) 0.0469(8) Uani 1 1 d . . .
H4A H -0.4144 0.0211 0.0727 0.070 Uiso 1 1 calc R . .
H4B H -0.5251 -0.0406 0.1180 0.070 Uiso 1 1 calc R . .
H4C H -0.3960 -0.0870 0.0933 0.070 Uiso 1 1 calc R . .
C5 C -0.3641(4) 0.1297(3) 0.2280(2) 0.0449(8) Uani 1 1 d . . .
H5A H -0.2917 0.1685 0.2782 0.067 Uiso 1 1 calc R . .
H5B H -0.4601 0.1145 0.2409 0.067 Uiso 1 1 calc R . .
H5C H -0.3661 0.1701 0.1842 0.067 Uiso 1 1 calc R . .
C6 C -0.3241(3) 0.0302(2) 0.19827(17) 0.0302(6) Uani 1 1 d . . .
C7 C -0.0971(3) 0.10795(18) 0.15679(15) 0.0240(5) Uani 1 1 d . . .
C8 C -0.1443(3) 0.19445(19) 0.12228(16) 0.0260(5) Uani 1 1 d . . .
C9 C -0.2344(3) 0.1759(2) 0.04287(18) 0.0350(7) Uani 1 1 d . . .
H9 H -0.2706 0.1077 0.0124 0.042 Uiso 1 1 calc R . .
C10 C -0.2720(4) 0.2552(2) 0.00778(19) 0.0400(7) Uani 1 1 d . . .
H10 H -0.3355 0.2413 -0.0458 0.048 Uiso 1 1 calc R . .
C11 C -0.2166(3) 0.3547(2) 0.05109(18) 0.0365(7) Uani 1 1 d . . .
H11 H -0.2438 0.4087 0.0268 0.044 Uiso 1 1 calc R . .
C12 C -0.1217(3) 0.3780(2) 0.12976(17) 0.0276(5) Uani 1 1 d . . .
C13 C -0.0887(3) 0.29630(19) 0.16421(15) 0.0240(5) Uani 1 1 d . . .
C14 C -0.1860(3) 0.5316(2) 0.19987(19) 0.0352(6) Uani 1 1 d . . .
H14A H -0.2302 0.4907 0.2360 0.053 Uiso 1 1 calc R . .
H14B H -0.2595 0.5289 0.1496 0.053 Uiso 1 1 calc R . .
H14C H -0.1476 0.6025 0.2297 0.053 Uiso 1 1 calc R . .
C15 C -0.0615(3) 0.48830(19) 0.17520(16) 0.0263(5) Uani 1 1 d . . .
C16 C 0.0080(4) 0.5520(2) 0.11793(18) 0.0379(7) Uani 1 1 d . . .
H16A H 0.0393 0.6241 0.1457 0.057 Uiso 1 1 calc R . .
H16B H -0.0634 0.5445 0.0657 0.057 Uiso 1 1 calc R . .
H16C H 0.0922 0.5278 0.1060 0.057 Uiso 1 1 calc R . .
C17 C 0.0782(3) 0.40758(18) 0.28234(15) 0.0221(5) Uani 1 1 d . . .
C18 C 0.0524(3) 0.49363(19) 0.25352(16) 0.0243(5) Uani 1 1 d . . .
C19 C 0.1354(3) 0.58919(19) 0.30028(17) 0.0285(6) Uani 1 1 d . . .
H19 H 0.1185 0.6495 0.2825 0.034 Uiso 1 1 calc R . .
C20 C 0.2407(3) 0.5975(2) 0.37132(17) 0.0303(6) Uani 1 1 d . . .
H20 H 0.2958 0.6629 0.4017 0.036 Uiso 1 1 calc R . .
C21 C 0.2659(3) 0.5095(2) 0.39843(17) 0.0286(6) Uani 1 1 d . . .
H21 H 0.3399 0.5149 0.4466 0.034 Uiso 1 1 calc R . .
C22 C 0.1829(3) 0.41388(19) 0.35516(15) 0.0244(5) Uani 1 1 d . . .
C23 C 0.2128(3) 0.31885(19) 0.38395(15) 0.0238(5) Uani 1 1 d . . .
C24 C 0.0601(3) 0.3097(2) 0.48864(17) 0.0285(6) Uani 1 1 d . . .
C25 C 0.0262(4) 0.2335(3) 0.5448(2) 0.0519(9) Uani 1 1 d . . .
H25A H -0.0344 0.1686 0.5106 0.078 Uiso 1 1 calc R . .
H25B H -0.0258 0.2609 0.5845 0.078 Uiso 1 1 calc R . .
H25C H 0.1171 0.2221 0.5752 0.078 Uiso 1 1 calc R . .
C26 C -0.0819(4) 0.3178(3) 0.4358(2) 0.0484(8) Uani 1 1 d . . .
H26A H -0.0630 0.3734 0.4054 0.073 Uiso 1 1 calc R . .
H26B H -0.1476 0.3320 0.4717 0.073 Uiso 1 1 calc R . .
H26C H -0.1268 0.2533 0.3960 0.073 Uiso 1 1 calc R . .
C27 C 0.1365(4) 0.4113(3) 0.5473(2) 0.0519(9) Uani 1 1 d . . .
H27A H 0.2318 0.4067 0.5775 0.078 Uiso 1 1 calc R . .
H27B H 0.0777 0.4270 0.5872 0.078 Uiso 1 1 calc R . .
H27C H 0.1490 0.4654 0.5150 0.078 Uiso 1 1 calc R . .
C28 C 0.3938(3) 0.3118(2) 0.29926(17) 0.0295(6) Uani 1 1 d . . .
H28A H 0.3433 0.3541 0.2663 0.041 Uiso 1 1 calc R . .
H28B H 0.4086 0.2550 0.2599 0.041 Uiso 1 1 calc R . .
C29 C 0.5412(3) 0.3768(3) 0.3498(2) 0.0442(8) Uani 1 1 d . . .
H29A H 0.5275 0.4369 0.3849 0.066 Uiso 1 1 calc R . .
H29B H 0.6018 0.3987 0.3119 0.066 Uiso 1 1 calc R . .
H29C H 0.5890 0.3364 0.3851 0.066 Uiso 1 1 calc R . .
C30 C -0.0055(3) 0.0519(2) 0.36802(17) 0.0273(5) Uani 1 1 d . . .
H30A H -0.075(3) 0.094(2) 0.3661(16) 0.017(6) Uiso 1 1 d . . .
H30B H -0.060(4) -0.022(3) 0.353(2) 0.054(10) Uiso 1 1 d . . .
H30C H 0.042(4) 0.056(3) 0.423(2) 0.048(10) Uiso 1 1 d . . .
C31 C 0.1616(3) -0.1240(2) 0.1990(2) 0.0414(7) Uani 1 1 d . . .
H31 H 0.2612 -0.1025 0.1981 0.050 Uiso 1 1 calc R . .
C32 C 0.0430(4) -0.1361(2) 0.13242(19) 0.0409(7) Uani 1 1 d . . .
H32 H 0.0480 -0.1245 0.0782 0.049 Uiso 1 1 calc R . .
C33 C -0.0833(4) -0.1680(2) 0.1590(2) 0.0410(7) Uani 1 1 d . . .
H33 H -0.1796 -0.1818 0.1261 0.049 Uiso 1 1 calc R . .
C34 C -0.0446(4) -0.1763(2) 0.2427(2) 0.0391(7) Uani 1 1 d . . .
H34 H -0.1099 -0.1967 0.2764 0.047 Uiso 1 1 calc R . .
C35 C 0.1074(4) -0.1492(2) 0.2679(2) 0.0390(7) Uani 1 1 d . . .
H35 H 0.1637 -0.1480 0.3215 0.047 Uiso 1 1 calc R . .
C36 C 0.3182(4) 0.1021(3) 0.52357(19) 0.0449(8) Uani 1 1 d . . .
H36 H 0.2640 0.1095 0.5650 0.054 Uiso 1 1 calc R . .
C37 C 0.3054(3) 0.0127(2) 0.4666(2) 0.0419(8) Uani 1 1 d . . .
H37 H 0.2407 -0.0514 0.4625 0.050 Uiso 1 1 calc R . .
C38 C 0.4031(4) 0.0335(3) 0.4175(2) 0.0433(8) Uani 1 1 d . . .
H38 H 0.4172 -0.0140 0.3737 0.052 Uiso 1 1 calc R . .
C39 C 0.4779(3) 0.1360(3) 0.4427(2) 0.0480(9) Uani 1 1 d . . .
H39 H 0.5514 0.1703 0.4193 0.058 Uiso 1 1 calc R . .
C40 C 0.4249(4) 0.1791(3) 0.5089(2) 0.0467(9) Uani 1 1 d . . .
H40 H 0.4558 0.2479 0.5384 0.056 Uiso 1 1 calc R . .
O2 O 0.4051(3) 0.51659(18) 0.11155(15) 0.0534(6) Uani 1 1 d . A 1
C41 C 0.3655(5) 0.3666(3) 0.0082(2) 0.0643(11) Uani 1 1 d . A 1
H41A H 0.2737 0.3757 -0.0231 0.096 Uiso 1 1 calc R A 1
H41B H 0.3638 0.2937 0.0005 0.096 Uiso 1 1 calc R A 1
H41C H 0.4463 0.4025 -0.0121 0.096 Uiso 1 1 calc R A 1
C42 C 0.3845(5) 0.4088(3) 0.0977(2) 0.0572(10) Uani 1 1 d . A 1
H42A H 0.2976 0.3783 0.1167 0.080 Uiso 1 1 calc R A 1
H42B H 0.4697 0.3911 0.1303 0.080 Uiso 1 1 calc R A 1
C43 C 0.4331(4) 0.5607(3) 0.1963(2) 0.0502(8) Uani 1 1 d . A 1
H43A H 0.5202 0.5432 0.2270 0.070 Uiso 1 1 calc R A 1
H43B H 0.3496 0.5336 0.2195 0.070 Uiso 1 1 calc R A 1
C44 C 0.4575(6) 0.6739(3) 0.2064(3) 0.0736(13) Uani 1 1 d . A 1
H44A H 0.5349 0.6997 0.1792 0.110 Uiso 1 1 calc R A 1
H44B H 0.4859 0.7051 0.2658 0.110 Uiso 1 1 calc R A 1
H44C H 0.3676 0.6911 0.1808 0.110 Uiso 1 1 calc R A 1
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 H1 1.81(4) . ?
Ti1 N1 2.062(2) . ?
Ti1 N2 2.193(2) . ?
Ti1 H30B 2.26(4) . ?
Ti1 C30 2.270(3) . ?
Ti1 C35 2.359(3) . ?
Ti1 C34 2.368(3) . ?
Ti1 C31 2.378(3) . ?
Ti1 C33 2.396(3) . ?
Ti1 C32 2.404(3) . ?
Ti1 C7 2.536(2) . ?
Ti1 Ti2 2.9788(6) . ?
Ti2 H1 1.89(4) . ?
Ti2 N4 2.058(2) . ?
Ti2 H30C 2.13(3) . ?
Ti2 N3 2.199(2) . ?
Ti2 C30 2.277(3) . ?
Ti2 C40 2.335(3) . ?
Ti2 C36 2.353(3) . ?
Ti2 C39 2.373(3) . ?
Ti2 C37 2.399(3) . ?
Ti2 C38 2.409(3) . ?
Ti2 C23 2.537(3) . ?
O1 C17 1.385(3) . ?
O1 C13 1.386(3) . ?
N1 C7 1.336(3) . ?
N1 C2 1.461(3) . ?
N2 C7 1.328(3) . ?
N2 C6 1.482(3) . ?
N3 C23 1.333(3) . ?
N3 C24 1.474(3) . ?
N4 C23 1.336(3) . ?
N4 C28 1.453(3) . ?
C1 C2 1.497(4) . ?
C3 C6 1.536(4) . ?
C4 C6 1.542(4) . ?
C5 C6 1.522(4) . ?
C7 C8 1.501(3) . ?
C8 C9 1.394(4) . ?
C8 C13 1.403(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.393(3) . ?
C12 C15 1.519(4) . ?
C14 C15 1.538(4) . ?
C15 C18 1.520(4) . ?
C15 C16 1.543(4) . ?
C17 C18 1.384(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.407(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.391(3) . ?
C22 C23 1.510(3) . ?
C24 C26 1.515(4) . ?
C24 C27 1.523(4) . ?
C24 C25 1.530(4) . ?
C28 C29 1.524(4) . ?
C30 H30C 0.92(4) . ?
C30 H30A 0.96(3) . ?
C30 H30B 1.01(4) . ?
C31 C32 1.398(5) . ?
C31 C35 1.411(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.404(5) . ?
C34 C35 1.402(5) . ?
C36 C37 1.396(5) . ?
C36 C40 1.400(5) . ?
C37 C38 1.379(5) . ?
C38 C39 1.396(5) . ?
C39 C40 1.402(5) . ?
O2 C43 1.402(4) . ?
O2 C42 1.419(4) . ?
C41 C42 1.478(5) . ?
C43 C44 1.491(5) . ?
