#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061411.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_4061411
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050063w
_journal_year                    2005
_chemical_formula_moiety         'C31 H53 N7 O Ti, 0.5(C6 H14)'
_chemical_formula_sum            'C34 H60 N7 O Ti'
_chemical_formula_weight         630.79
_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                108.529(1)
_cell_angle_beta                 107.328(1)
_cell_angle_gamma                103.069(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7759(2)
_cell_length_b                   13.7408(3)
_cell_length_c                   14.4792(3)
_cell_measurement_temperature    100
_cell_volume                     1814.58(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.154
_cod_database_code               4061411
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 0.04028(3) 0.22581(2) 0.27992(2) 0.01648(7) Uani 1 1 d . . .
O1 O 0.14312(11) 0.12716(8) 0.30461(8) 0.0181(2) Uani 1 1 d . . .
N1 N -0.05472(14) 0.14437(10) 0.37841(10) 0.0197(3) Uani 1 1 d . . .
N2 N -0.10548(13) 0.03297(10) 0.34810(10) 0.0185(3) Uani 1 1 d . . .
N3 N -0.14354(14) 0.06174(10) 0.14238(10) 0.0191(3) Uani 1 1 d . . .
N4 N -0.19496(13) -0.02895(10) 0.15920(10) 0.0174(2) Uani 1 1 d . . .
N5 N -0.11028(14) 0.28560(11) 0.26196(11) 0.0218(3) Uani 1 1 d . . .
N6 N 0.10893(14) 0.24239(10) 0.17318(11) 0.0214(3) Uani 1 1 d . . .
N7 N 0.17499(14) 0.36505(11) 0.39252(11) 0.0238(3) Uani 1 1 d . . .
C1 C 0.14352(16) 0.02641(12) 0.28380(11) 0.0162(3) Uani 1 1 d . . .
C2 C 0.26939(16) 0.00330(12) 0.29659(12) 0.0188(3) Uani 1 1 d . . .
C3 C 0.26009(17) -0.10573(13) 0.26579(12) 0.0199(3) Uani 1 1 d . . .
H3 H 0.3419 -0.1202 0.2734 0.024 Uiso 1 1 calc R . .
C4 C 0.13664(17) -0.19520(12) 0.22418(12) 0.0190(3) Uani 1 1 d . . .
C5 C 0.01721(16) -0.17068(12) 0.21844(11) 0.0179(3) Uani 1 1 d . . .
H5 H -0.0667 -0.2275 0.1934 0.021 Uiso 1 1 calc R . .
C6 C 0.02007(16) -0.06220(12) 0.24957(11) 0.0171(3) Uani 1 1 d . . .
C7 C -0.11498(16) -0.04650(12) 0.24898(12) 0.0177(3) Uani 1 1 d . . .
H7 H -0.1735 -0.1172 0.2408 0.021 Uiso 1 1 calc R . .
C8 C -0.06408(17) 0.18791(14) 0.47174(12) 0.0232(3) Uani 1 1 d . . .
C9 C -0.12077(17) 0.10549(14) 0.50052(13) 0.0248(3) Uani 1 1 d . . .
H9 H -0.1373 0.1153 0.5618 0.030 Uiso 1 1 calc R . .
C10 C -0.14698(16) 0.00756(14) 0.42036(13) 0.0217(3) Uani 1 1 d . . .
C11 C -0.0154(2) 0.30907(15) 0.53298(15) 0.0343(4) Uani 1 1 d . . .
H111 H 0.0803 0.3413 0.5459 0.041 Uiso 1 1 calc R . .
H112 H -0.0247 0.3247 0.5996 0.041 Uiso 1 1 calc R . .
H113 H -0.0706 0.3393 0.4929 0.041 Uiso 1 1 calc R . .
C12 C -0.21095(19) -0.10729(15) 0.40688(15) 0.0294(4) Uani 1 1 d . . .
H121 H -0.3051 -0.1386 0.3550 0.035 Uiso 1 1 calc R . .
H122 H -0.2102 -0.1066 0.4736 0.035 Uiso 1 1 calc R . .
H123 H -0.1587 -0.1505 0.3834 0.035 Uiso 1 1 calc R . .
C13 C -0.24459(17) 0.05004(13) 0.05438(12) 0.0210(3) Uani 1 1 d . . .
C14 C -0.35908(17) -0.04632(13) 0.01682(12) 0.0220(3) Uani 1 1 d . . .
H14 H -0.4416 -0.0718 -0.0426 0.026 Uiso 1 1 calc R . .
C15 C -0.32514(16) -0.09518(12) 0.08485(12) 0.0211(3) Uani 1 1 d . . .
C16 C -0.23093(19) 0.13042(15) 0.00564(14) 0.0294(4) Uani 1 1 d . . .
H161 H -0.1484 0.1936 0.0523 0.035 Uiso 1 1 calc R . .
H162 H -0.3107 0.1524 -0.0055 0.035 Uiso 1 1 calc R . .
H163 H -0.2249 0.0970 -0.0612 0.035 Uiso 1 1 calc R . .
C17 C -0.40538(19) -0.19988(14) 0.08375(16) 0.0327(4) Uani 1 1 d . . .
H171 H -0.3531 -0.2480 0.0799 0.039 Uiso 1 1 calc R . .
H172 H -0.4926 -0.2345 0.0231 0.039 Uiso 1 1 calc R . .
H173 H -0.4220 -0.1844 0.1476 0.039 Uiso 1 1 calc R . .
C18 C -0.24771(17) 0.24045(14) 0.25906(14) 0.0264(3) Uani 1 1 d . . .
H181 H -0.2625 0.2943 0.3117 0.032 Uiso 1 1 calc R . .
H182 H -0.2547 0.1764 0.2736 0.032 Uiso 1 1 calc R . .
H183 H -0.3168 0.2208 0.1900 0.032 Uiso 1 1 calc R . .
C19 C -0.1055(2) 0.37860(14) 0.23289(16) 0.0308(4) Uani 1 1 d . . .
H191 H -0.1718 0.3534 0.1614 0.037 Uiso 1 1 calc R . .
H192 H -0.0139 0.4117 0.2377 0.037 Uiso 1 1 calc R . .
H193 H -0.1277 0.4317 0.2805 0.037 Uiso 1 1 calc R . .
C20 C 0.10342(18) 0.14971(14) 0.08534(13) 0.0254(3) Uani 1 1 d . . .
H201 H 0.0405 0.1440 0.0193 0.031 Uiso 1 1 calc R . .
H202 H 0.0716 0.0833 0.0939 0.031 Uiso 1 1 calc R . .
H203 H 0.1945 0.1609 0.0851 0.031 Uiso 1 1 calc R . .
C21 C 0.1746(2) 0.34383(15) 0.16800(17) 0.0353(4) Uani 1 1 d . . .
H211 H 0.2627 0.3457 0.1645 0.042 Uiso 1 1 calc R . .
H212 H 0.1888 0.4050 0.2303 0.042 Uiso 1 1 calc R . .
H213 H 0.1160 0.3479 0.1058 0.042 Uiso 1 1 calc R . .
C22 C 0.1569(2) 0.46684(13) 0.44709(15) 0.0308(4) Uani 1 1 d . . .
H221 H 0.2081 0.4937 0.5223 0.037 Uiso 1 1 calc R . .
H222 H 0.0601 0.4532 0.4320 0.037 Uiso 1 1 calc R . .
H223 H 0.1906 0.5206 0.4228 0.037 Uiso 1 1 calc R . .
C23 C 0.32379(19) 0.38777(15) 0.42291(17) 0.0378(4) Uani 1 1 d . . .
H231 H 0.3631 0.4479 0.4078 0.045 Uiso 1 1 calc R . .
H232 H 0.3384 0.3238 0.3833 0.045 Uiso 1 1 calc R . .
H233 H 0.3677 0.4065 0.4975 0.045 Uiso 1 1 calc R . .
C24 C 0.41052(17) 0.09608(13) 0.34357(13) 0.0225(3) Uani 1 1 d . . .
C25 C 0.41156(17) 0.15913(13) 0.27262(13) 0.0236(3) Uani 1 1 d . . .
H251 H 0.4030 0.1112 0.2045 0.028 Uiso 1 1 calc R . .
H252 H 0.4973 0.2205 0.3056 0.028 Uiso 1 1 calc R . .
H253 H 0.3350 0.1850 0.2636 0.028 Uiso 1 1 calc R . .
C26 C 0.43887(18) 0.17326(15) 0.45692(14) 0.0302(4) Uani 1 1 d . . .
H261 H 0.3616 0.1972 0.4561 0.036 Uiso 1 1 calc R . .
H262 H 0.5217 0.2358 0.4834 0.036 Uiso 1 1 calc R . .
H263 H 0.4510 0.1350 0.5021 0.036 Uiso 1 1 calc R . .
C27 C 0.53161(18) 0.05379(16) 0.35128(18) 0.0353(4) Uani 1 1 d . . .
H271 H 0.5327 0.0116 0.3929 0.042 Uiso 1 1 calc R . .
H272 H 0.6176 0.1149 0.3845 0.042 Uiso 1 1 calc R . .
H273 H 0.5203 0.0084 0.2813 0.042 Uiso 1 1 calc R . .
C28 C 0.13947(18) -0.31198(12) 0.18927(13) 0.0221(3) Uani 1 1 d . . .
C29 C -0.00378(19) -0.39862(13) 0.14835(15) 0.0291(4) Uani 1 1 d . . .
H291 H -0.0375 -0.3866 0.2038 0.035 Uiso 1 1 calc R . .
H292 H 0.0028 -0.4703 0.1267 0.035 Uiso 1 1 calc R . .
H293 H -0.0668 -0.3936 0.0887 0.035 Uiso 1 1 calc R . .
C30 C 0.1931(2) -0.33537(14) 0.10000(14) 0.0307(4) Uani 1 1 d . . .
H301 H 0.1981 -0.4076 0.0799 0.037 Uiso 1 1 calc R . .
H302 H 0.2839 -0.2821 0.1248 0.037 Uiso 1 1 calc R . .
H303 H 0.1307 -0.3310 0.0396 0.037 Uiso 1 1 calc R . .
C31 C 0.2393(2) -0.32296(14) 0.28323(14) 0.0305(4) Uani 1 1 d . . .
H311 H 0.2076 -0.3089 0.3398 0.037 Uiso 1 1 calc R . .
H312 H 0.3308 -0.2709 0.3079 0.037 Uiso 1 1 calc R . .
H313 H 0.2417 -0.3959 0.2607 0.037 Uiso 1 1 calc R . .
C32 C -0.4203(4) -0.4300(3) 0.2509(4) 0.1126(14) Uani 1 1 d . . .
H321 H -0.4680 -0.3787 0.2547 0.135 Uiso 1 1 calc R . .
H322 H -0.3342 -0.3986 0.3123 0.135 Uiso 1 1 calc R . .
H323 H -0.4773 -0.4962 0.2488 0.135 Uiso 1 1 calc R . .
C33 C -0.3910(4) -0.4566(3) 0.1508(4) 0.1011(15) Uani 1 1 d . . .
C34 C -0.5128(3) -0.4864(2) 0.0516(4) 0.0866(13) Uani 1 1 d . . .
H331 H -0.345(4) -0.524(3) 0.130(3) 0.119(13) Uiso 1 1 d . . .
H332 H -0.316(4) -0.387(3) 0.156(3) 0.132(14) Uiso 1 1 d . . .
H341 H -0.548(3) -0.422(3) 0.062(2) 0.082(9) Uiso 1 1 d . . .
H342 H -0.587(3) -0.549(3) 0.047(2) 0.080(9) 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 N7 1.9436(14) . ?
Ti1 N6 1.9535(13) . ?
Ti1 N5 1.9651(13) . ?
Ti1 O1 1.9862(10) . ?
Ti1 N1 2.3874(13) . ?
Ti1 N3 2.3977(13) . ?
O1 C1 1.3212(16) . ?
N1 C8 1.3376(19) . ?
N1 N2 1.3734(17) . ?
N2 C10 1.3626(19) . ?
N2 C7 1.4590(19) . ?
N3 C13 1.341(2) . ?
N3 N4 1.3713(16) . ?
N4 C15 1.362(2) . ?
N4 C7 1.4548(19) . ?
N5 C18 1.453(2) . ?
N5 C19 1.462(2) . ?
N6 C21 1.450(2) . ?
N6 C20 1.461(2) . ?
N7 C23 1.459(2) . ?
N7 C22 1.460(2) . ?
C1 C6 1.410(2) . ?
C1 C2 1.434(2) . ?
C2 C3 1.391(2) . ?
C2 C24 1.535(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(2) . ?
C4 C28 1.532(2) . ?
C5 C6 1.4035(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.403(2) . ?
C8 C11 1.491(2) . ?
C9 C10 1.370(2) . ?
C9 H9 0.9300 . ?
C10 C12 1.495(2) . ?
C11 H111 0.9600 . ?
C11 H112 0.9600 . ?
C11 H113 0.9600 . ?
C12 H121 0.9600 . ?
C12 H122 0.9600 . ?
C12 H123 0.9600 . ?
C13 C14 1.405(2) . ?
C13 C16 1.491(2) . ?
C14 C15 1.368(2) . ?
C14 H14 0.9300 . ?
C15 C17 1.494(2) . ?
C16 H161 0.9600 . ?
C16 H162 0.9600 . ?
C16 H163 0.9600 . ?
C17 H171 0.9600 . ?
C17 H172 0.9600 . ?
C17 H173 0.9600 . ?
C18 H181 0.9600 . ?
C18 H182 0.9600 . ?
C18 H183 0.9600 . ?
C19 H191 0.9600 . ?
C19 H192 0.9600 . ?
C19 H193 0.9600 . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
C21 H211 0.9600 . ?
C21 H212 0.9600 . ?
C21 H213 0.9600 . ?
C22 H221 0.9600 . ?
C22 H222 0.9600 . ?
C22 H223 0.9600 . ?
C23 H231 0.9600 . ?
C23 H232 0.9600 . ?
C23 H233 0.9600 . ?
C24 C27 1.533(2) . ?
C24 C26 1.536(2) . ?
C24 C25 1.541(2) . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C25 H253 0.9600 . ?
C26 H261 0.9600 . ?
C26 H262 0.9600 . ?
C26 H263 0.9600 . ?
C27 H271 0.9600 . ?
C27 H272 0.9600 . ?
C27 H273 0.9600 . ?
C28 C29 1.525(2) . ?
C28 C31 1.537(2) . ?
C28 C30 1.540(2) . ?
C29 H291 0.9600 . ?
C29 H292 0.9600 . ?
C29 H293 0.9600 . ?
C30 H301 0.9600 . ?
C30 H302 0.9600 . ?
C30 H303 0.9600 . ?
C31 H311 0.9600 . ?
C31 H312 0.9600 . ?
C31 H313 0.9600 . ?
C32 C33 1.523(6) . ?
C32 H321 0.9600 . ?
C32 H322 0.9600 . ?
C32 H323 0.9600 . ?
C33 C34 1.488(6) . ?
C33 H331 1.15(4) . ?
C33 H332 1.07(4) . ?
C34 C34 1.543(8) 2_445 ?
C34 H341 1.03(3) . ?
C34 H342 1.00(3) . ?
