#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061175.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_4061175
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C36 H44 N2 O2 Ti'
_chemical_formula_weight         584.63
_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                90.0500(10)
_cell_angle_beta                 96.6510(10)
_cell_angle_gamma                105.9400(19)
_cell_formula_units_Z            2
_cell_length_a                   8.8780(2)
_cell_length_b                   11.5040(3)
_cell_length_c                   16.2040(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1579.69(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.229
_cod_database_code               4061175
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 0.44841(6) 0.67577(5) 0.69734(3) 0.02379(17) Uani 1 1 d . . .
O2 O 0.5248(2) 0.84014(19) 0.72207(13) 0.0277(5) Uani 1 1 d . . .
O3 O 0.3941(2) 0.50928(19) 0.70632(13) 0.0287(5) Uani 1 1 d . . .
N4 N 0.6976(3) 0.6534(3) 0.65797(17) 0.0337(7) Uani 1 1 d . . .
N5 N 0.6123(3) 0.6659(2) 0.82719(16) 0.0242(6) Uani 1 1 d . . .
C6 C 0.2077(4) 0.6770(3) 0.7027(2) 0.0287(7) Uani 1 1 d . . .
H6A H 0.1894 0.7530 0.6811 0.034 Uiso 1 1 calc R . .
H6B H 0.1336 0.6078 0.6698 0.034 Uiso 1 1 calc R . .
C7 C 0.4027(4) 0.6889(3) 0.5634(2) 0.0327(8) Uani 1 1 d . . .
H7A H 0.5039 0.7322 0.5436 0.039 Uiso 1 1 calc R . .
H7B H 0.3729 0.6056 0.5390 0.039 Uiso 1 1 calc R . .
C8 C 0.1875(3) 0.6670(3) 0.7917(2) 0.0263(7) Uani 1 1 d . . .
C9 C 0.1452(4) 0.5547(3) 0.8296(3) 0.0385(9) Uani 1 1 d . . .
H9 H 0.1244 0.4825 0.7966 0.046 Uiso 1 1 calc R . .
C10 C 0.1331(4) 0.5472(4) 0.9138(3) 0.0503(11) Uani 1 1 d . . .
H10 H 0.1048 0.4701 0.9379 0.060 Uiso 1 1 calc R . .
C11 C 0.1615(4) 0.6498(5) 0.9632(3) 0.0520(11) Uani 1 1 d . . .
H11 H 0.1539 0.6439 1.0211 0.062 Uiso 1 1 calc R . .
C12 C 0.2010(4) 0.7612(4) 0.9279(2) 0.0433(9) Uani 1 1 d . . .
H12 H 0.2195 0.8326 0.9615 0.052 Uiso 1 1 calc R . .
C13 C 0.2141(4) 0.7697(3) 0.8437(2) 0.0317(7) Uani 1 1 d . . .
H13 H 0.2419 0.8475 0.8205 0.038 Uiso 1 1 calc R . .
C14 C 0.2828(4) 0.7475(3) 0.52735(19) 0.0314(7) Uani 1 1 d . . .
C15 C 0.1314(4) 0.6789(4) 0.4942(2) 0.0464(10) Uani 1 1 d . . .
H15 H 0.1065 0.5933 0.4965 0.056 Uiso 1 1 calc R . .
C16 C 0.0187(6) 0.7291(7) 0.4591(3) 0.0757(18) Uani 1 1 d . . .
H16 H -0.0811 0.6787 0.4360 0.091 Uiso 1 1 calc R . .
C17 C 0.0479(8) 0.8499(8) 0.4570(3) 0.090(2) Uani 1 1 d . . .
H17 H -0.0316 0.8846 0.4329 0.108 Uiso 1 1 calc R . .
C18 C 0.1956(9) 0.9250(5) 0.4904(3) 0.084(2) Uani 1 1 d . . .
H18 H 0.2159 1.0104 0.4894 0.101 Uiso 1 1 calc R . .
C19 C 0.3141(6) 0.8729(4) 0.5257(2) 0.0541(11) Uani 1 1 d . . .
H19 H 0.4145 0.9231 0.5481 0.065 Uiso 1 1 calc R . .
C20 C 0.6425(4) 0.9244(3) 0.7667(2) 0.0271(7) Uani 1 1 d . . .
C21 C 0.6989(4) 1.0389(3) 0.7358(2) 0.0307(7) Uani 1 1 d . . .
H21 H 0.6519 1.0576 0.6836 0.037 Uiso 1 1 calc R . .
C22 C 0.8229(4) 1.1266(3) 0.7795(2) 0.0348(8) Uani 1 1 d . . .
C23 C 0.8953(4) 1.0964(3) 0.8548(2) 0.0377(8) Uani 1 1 d . . .
C24 C 0.8356(4) 0.9825(3) 0.8861(2) 0.0369(8) Uani 1 1 d . . .
H24 H 0.8834 0.9633 0.9379 0.044 Uiso 1 1 calc R . .
C25 C 0.7077(4) 0.8953(3) 0.8441(2) 0.0284(7) Uani 1 1 d . . .
C26 C 0.6333(4) 0.7767(3) 0.88143(19) 0.0276(7) Uani 1 1 d . . .
H26A H 0.5286 0.7783 0.8959 0.033 Uiso 1 1 calc R . .
H26B H 0.6991 0.7695 0.9338 0.033 Uiso 1 1 calc R . .
C27 C 0.7710(3) 0.6565(3) 0.8107(2) 0.0282(7) Uani 1 1 d . . .
H27A H 0.8440 0.7388 0.8106 0.034 Uiso 1 1 calc R . .
H27B H 0.8132 0.6125 0.8561 0.034 Uiso 1 1 calc R . .
C28 C 0.7654(4) 0.5927(4) 0.7298(2) 0.0391(9) Uani 1 1 d . . .
H28A H 0.7001 0.5080 0.7316 0.047 Uiso 1 1 calc R . .
H28B H 0.8734 0.5912 0.7212 0.047 Uiso 1 1 calc R . .
C29 C 0.6801(4) 0.5672(4) 0.5874(2) 0.0433(9) Uani 1 1 d . . .
H29A H 0.6466 0.6024 0.5358 0.065 Uiso 1 1 calc R . .
H29B H 0.6007 0.4917 0.5965 0.065 Uiso 1 1 calc R . .
H29C H 0.7815 0.5505 0.5833 0.065 Uiso 1 1 calc R . .
C30 C 0.8093(4) 0.7669(4) 0.6416(3) 0.0429(9) Uani 1 1 d . . .
H30A H 0.9084 0.7518 0.6303 0.064 Uiso 1 1 calc R . .
H30B H 0.8292 0.8221 0.6902 0.064 Uiso 1 1 calc R . .
H30C H 0.7655 0.8034 0.5933 0.064 Uiso 1 1 calc R . .
C31 C 0.5327(4) 0.5616(3) 0.87623(19) 0.0275(7) Uani 1 1 d . . .
H31A H 0.4370 0.5781 0.8935 0.033 Uiso 1 1 calc R . .
H31B H 0.6043 0.5598 0.9275 0.033 Uiso 1 1 calc R . .
C32 C 0.4842(4) 0.4366(3) 0.83537(19) 0.0269(7) Uani 1 1 d . . .
C33 C 0.4982(4) 0.3367(3) 0.8807(2) 0.0282(7) Uani 1 1 d . . .
H33 H 0.5497 0.3498 0.9360 0.034 Uiso 1 1 calc R . .
C34 C 0.4400(4) 0.2178(3) 0.8485(2) 0.0296(7) Uani 1 1 d . . .
C35 C 0.3671(4) 0.1990(3) 0.7663(2) 0.0308(7) Uani 1 1 d . . .
C36 C 0.3551(4) 0.2984(3) 0.7197(2) 0.0300(7) Uani 1 1 d . . .
H36 H 0.3079 0.2857 0.6636 0.036 Uiso 1 1 calc R . .
C37 C 0.4104(4) 0.4159(3) 0.7533(2) 0.0273(7) Uani 1 1 d . . .
C38 C 0.8762(5) 1.2509(3) 0.7463(3) 0.0469(10) Uani 1 1 d . . .
H38A H 0.8137 1.2546 0.6929 0.070 Uiso 1 1 calc R . .
H38B H 0.9880 1.2692 0.7384 0.070 Uiso 1 1 calc R . .
H38C H 0.8617 1.3103 0.7858 0.070 Uiso 1 1 calc R . .
C39 C 1.0377(5) 1.1865(4) 0.9020(3) 0.0523(11) Uani 1 1 d . . .
H39A H 1.1222 1.2101 0.8663 0.078 Uiso 1 1 calc R . .
H39B H 1.0750 1.1491 0.9518 0.078 Uiso 1 1 calc R . .
H39C H 1.0078 1.2583 0.9185 0.078 Uiso 1 1 calc R . .
C40 C 0.4531(5) 0.1131(3) 0.9020(2) 0.0381(8) Uani 1 1 d . . .
H40A H 0.5196 0.0697 0.8782 0.057 Uiso 1 1 calc R . .
H40B H 0.3478 0.0579 0.9043 0.057 Uiso 1 1 calc R . .
H40C H 0.5004 0.1434 0.9583 0.057 Uiso 1 1 calc R . .
C41 C 0.2944(5) 0.0724(3) 0.7290(2) 0.0405(9) Uani 1 1 d . . .
H41A H 0.2022 0.0324 0.7566 0.061 Uiso 1 1 calc R . .
H41B H 0.3722 0.0260 0.7368 0.061 Uiso 1 1 calc R . .
H41C H 0.2618 0.0768 0.6695 0.061 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 O2 1.851(2) . ?
Ti1 O3 1.852(2) . ?
Ti1 C6 2.153(3) . ?
Ti1 C7 2.174(3) . ?
Ti1 N5 2.437(2) . ?
Ti1 N4 2.451(3) . ?
O2 C20 1.350(4) . ?
O3 C37 1.348(4) . ?
N4 C30 1.452(5) . ?
N4 C29 1.478(4) . ?
N4 C28 1.508(4) . ?
N5 C31 1.495(4) . ?
N5 C27 1.496(4) . ?
N5 C26 1.504(4) . ?
C6 C8 1.475(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C14 1.476(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.400(5) . ?
C8 C9 1.405(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(5) . ?
C14 C15 1.403(5) . ?
C15 C16 1.358(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.343(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 C25 1.401(5) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(5) . ?
C22 C38 1.499(5) . ?
C23 C24 1.392(5) . ?
C23 C39 1.521(5) . ?
C24 C25 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.503(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.490(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.511(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.391(4) . ?
C32 C37 1.402(4) . ?
C33 C34 1.399(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(5) . ?
C34 C40 1.507(4) . ?
C35 C36 1.393(5) . ?
C35 C41 1.515(4) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
