#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061412.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_4061412
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050063w
_journal_year                    2005
_chemical_formula_moiety         'C27 H41 Cl2 N5 O Ti, C7 H8'
_chemical_formula_sum            'C34 H49 Cl2 N5 O Ti'
_chemical_formula_weight         662.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.777(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8927(2)
_cell_length_b                   17.6351(3)
_cell_length_c                   16.4832(3)
_cell_measurement_temperature    295
_cell_volume                     3734.7(1)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.178
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ti1 Ti 0.25598(3) 0.14033(2) -0.10945(2) 0.03537(13) Uani 1 1 d . . .
Cl1 Cl 0.33341(6) 0.25972(3) -0.07564(4) 0.05215(18) Uani 1 1 d . . .
Cl2 Cl 0.22806(6) 0.11635(4) 0.02649(4) 0.05241(18) Uani 1 1 d . . .
O1 O 0.22683(12) 0.04322(8) -0.14536(9) 0.0381(3) Uani 1 1 d . . .
N1 N 0.30756(16) 0.16082(11) -0.23218(12) 0.0429(5) Uani 1 1 d . . .
N2 N 0.36333(16) 0.10794(12) -0.27142(12) 0.0425(5) Uani 1 1 d . . .
N3 N 0.42637(15) 0.09656(11) -0.09280(11) 0.0384(4) Uani 1 1 d . . .
N4 N 0.46817(15) 0.05888(11) -0.15543(12) 0.0385(4) Uani 1 1 d . . .
N5 N 0.11943(17) 0.18058(12) -0.13910(14) 0.0490(5) Uani 1 1 d . . .
C1 C 0.24879(18) -0.02367(13) -0.18006(13) 0.0372(5) Uani 1 1 d . . .
C2 C 0.18708(19) -0.08919(14) -0.17221(16) 0.0447(6) Uani 1 1 d . . .
C3 C 0.2176(2) -0.15357(16) -0.2142(2) 0.0566(7) Uani 1 1 d . . .
H3 H 0.1779 -0.1972 -0.2102 0.068 Uiso 1 1 calc R . .
C4 C 0.3014(2) -0.15761(16) -0.2608(2) 0.0571(7) Uani 1 1 d . A .
C5 C 0.3609(2) -0.09257(15) -0.26524(17) 0.0505(6) Uani 1 1 d . . .
H5 H 0.4186 -0.0931 -0.2955 0.061 Uiso 1 1 calc R . .
C6 C 0.33589(18) -0.02644(13) -0.22527(14) 0.0389(5) Uani 1 1 d . . .
C7 C 0.40816(19) 0.03998(13) -0.23169(14) 0.0406(5) Uani 1 1 d . . .
H7 H 0.4600 0.0224 -0.2676 0.049 Uiso 1 1 calc R . .
C8 C 0.2878(2) 0.21656(16) -0.28696(16) 0.0505(6) Uani 1 1 d . . .
C9 C 0.3282(2) 0.19832(18) -0.35986(17) 0.0603(7) Uani 1 1 d . . .
H9 H 0.3232 0.2273 -0.4071 0.072 Uiso 1 1 calc R . .
C10 C 0.3768(2) 0.12975(18) -0.34923(15) 0.0569(7) Uani 1 1 d . . .
C11 C 0.2328(3) 0.28815(18) -0.2683(2) 0.0687(9) Uani 1 1 d . . .
H111 H 0.1705 0.2762 -0.2429 0.082 Uiso 1 1 calc R . .
H112 H 0.2151 0.3155 -0.3179 0.082 Uiso 1 1 calc R . .
H113 H 0.2774 0.3188 -0.2322 0.082 Uiso 1 1 calc R . .
C12 C 0.4346(4) 0.0842(2) -0.4062(2) 0.0881(12) Uani 1 1 d . . .
H121 H 0.5062 0.0799 -0.3853 0.106 Uiso 1 1 calc R . .
H122 H 0.4308 0.1086 -0.4584 0.106 Uiso 1 1 calc R . .
H123 H 0.4044 0.0345 -0.4118 0.106 Uiso 1 1 calc R . .
C13 C 0.5040(2) 0.09995(14) -0.03303(15) 0.0440(6) Uani 1 1 d . . .
C14 C 0.5919(2) 0.06336(15) -0.05767(17) 0.0514(6) Uani 1 1 d . . .
H14 H 0.6551 0.0574 -0.0269 0.062 Uiso 1 1 calc R . .
C15 C 0.5682(2) 0.03780(14) -0.13525(17) 0.0468(6) Uani 1 1 d . . .
C16 C 0.4954(2) 0.14021(17) 0.04549(16) 0.0576(7) Uani 1 1 d . . .
H161 H 0.5003 0.1939 0.0370 0.069 Uiso 1 1 calc R . .
H162 H 0.5507 0.1242 0.0843 0.069 Uiso 1 1 calc R . .
H163 H 0.4296 0.1285 0.0658 0.069 Uiso 1 1 calc R . .
C17 C 0.6332(2) -0.00376(19) -0.1909(2) 0.0673(8) Uani 1 1 d . . .
H171 H 0.6016 -0.0518 -0.2048 0.081 Uiso 1 1 calc R . .
H172 H 0.7014 -0.0118 -0.1643 0.081 Uiso 1 1 calc R . .
H173 H 0.6385 0.0255 -0.2395 0.081 Uiso 1 1 calc R . .
C18 C 0.0526(3) 0.1531(2) -0.2077(2) 0.0806(11) Uani 1 1 d . . .
H181 H -0.0100 0.1326 -0.1888 0.097 Uiso 1 1 calc R . .
H182 H 0.0881 0.1142 -0.2354 0.097 Uiso 1 1 calc R . .
H183 H 0.0353 0.1942 -0.2446 0.097 Uiso 1 1 calc R . .
C19 C 0.0752(3) 0.2420(2) -0.0954(3) 0.0793(10) Uani 1 1 d . . .
H191 H 0.0543 0.2820 -0.1327 0.095 Uiso 1 1 calc R . .
H192 H 0.1262 0.2609 -0.0546 0.095 Uiso 1 1 calc R . .
H193 H 0.0157 0.2239 -0.0698 0.095 Uiso 1 1 calc R . .
C20 C 0.0911(2) -0.09265(15) -0.12267(18) 0.0506(6) Uani 1 1 d . . .
C21 C 0.0411(3) -0.1706(2) -0.1234(3) 0.0947(14) Uani 1 1 d . . .
H211 H -0.0177 -0.1696 -0.0913 0.114 Uiso 1 1 calc R . .
H212 H 0.0909 -0.2071 -0.1010 0.114 Uiso 1 1 calc R . .
H213 H 0.0185 -0.1845 -0.1784 0.114 Uiso 1 1 calc R . .
C22 C 0.0105(3) -0.0348(3) -0.1522(3) 0.1045(15) Uani 1 1 d . . .
H221 H -0.0095 -0.0431 -0.2090 0.125 Uiso 1 1 calc R . .
H222 H 0.0391 0.0152 -0.1448 0.125 Uiso 1 1 calc R . .
H223 H -0.0495 -0.0397 -0.1218 0.125 Uiso 1 1 calc R . .
C23 C 0.1238(3) -0.0757(3) -0.0326(2) 0.0874(12) Uani 1 1 d . . .
H231 H 0.1599 -0.0281 -0.0283 0.105 Uiso 1 1 calc R . .
H232 H 0.1688 -0.1153 -0.0105 0.105 Uiso 1 1 calc R . .
H233 H 0.0630 -0.0732 -0.0028 0.105 Uiso 1 1 calc R . .
C24 C 0.3312(3) -0.23089(19) -0.3041(3) 0.0835(12) Uani 1 1 d . . .
C25 C 0.2485(11) -0.2878(9) -0.3174(12) 0.104(5) Uani 0.50 1 d P A 1
H251 H 0.1849 -0.2634 -0.3375 0.125 Uiso 0.50 1 calc PR A 1
H252 H 0.2385 -0.3128 -0.2669 0.125 Uiso 0.50 1 calc PR A 1
H253 H 0.2679 -0.3244 -0.3564 0.125 Uiso 0.50 1 calc PR A 1
C26 C 0.3498(13) -0.2070(8) -0.4016(6) 0.123(5) Uani 0.50 1 d P A 1
H261 H 0.4012 -0.1675 -0.4017 0.148 Uiso 0.50 1 calc PR A 1
H262 H 0.2855 -0.1893 -0.4286 0.148 Uiso 0.50 1 calc PR A 1
H263 H 0.3735 -0.2506 -0.4297 0.148 Uiso 0.50 1 calc PR A 1
C27 C 0.4279(8) -0.2582(6) -0.2744(9) 0.096(3) Uani 0.50 1 d P A 1
H271 H 0.4479 -0.2991 -0.3081 0.115 Uiso 0.50 1 calc PR A 1
H272 H 0.4243 -0.2761 -0.2197 0.115 Uiso 0.50 1 calc PR A 1
H273 H 0.4784 -0.2182 -0.2747 0.115 Uiso 0.50 1 calc PR A 1
C25' C 0.2357(15) -0.2686(11) -0.3378(16) 0.197(14) Uani 0.50 1 d P A 2
H254 H 0.2129 -0.2461 -0.3893 0.236 Uiso 0.50 1 calc PR A 2
H255 H 0.1824 -0.2628 -0.3009 0.236 Uiso 0.50 1 calc PR A 2
H256 H 0.2493 -0.3216 -0.3453 0.236 Uiso 0.50 1 calc PR A 2
C26' C 0.4188(16) -0.2267(9) -0.3449(18) 0.208(12) Uani 0.50 1 d P A 2
H264 H 0.4776 -0.2157 -0.3071 0.250 Uiso 0.50 1 calc PR A 2
H265 H 0.4109 -0.1872 -0.3850 0.250 Uiso 0.50 1 calc PR A 2
H266 H 0.4297 -0.2743 -0.3712 0.250 Uiso 0.50 1 calc PR A 2
C27' C 0.3692(15) -0.2887(7) -0.2259(9) 0.161(6) Uani 0.50 1 d P A 2
H274 H 0.3437 -0.3391 -0.2376 0.193 Uiso 0.50 1 calc PR A 2
H275 H 0.3417 -0.2705 -0.1772 0.193 Uiso 0.50 1 calc PR A 2
H276 H 0.4438 -0.2896 -0.2184 0.193 Uiso 0.50 1 calc PR A 2
C1A C 0.1435(3) -0.0201(4) 0.5230(3) 0.272(9) Uani 1 1 d G . .
C2A C 0.1804(5) 0.0385(4) 0.4769(5) 0.196(4) Uani 1 1 d G . .
H2A H 0.1944 0.0857 0.5005 0.235 Uiso 1 1 calc R . .
C3A C 0.1963(5) 0.0266(5) 0.3955(5) 0.205(4) Uani 1 1 d G . .
H3A H 0.2210 0.0658 0.3647 0.246 Uiso 1 1 calc R . .
C4A C 0.1753(6) -0.0440(6) 0.3603(4) 0.247(5) Uani 1 1 d G . .
H4A H 0.1859 -0.0520 0.3058 0.296 Uiso 1 1 calc R . .
C5A C 0.1384(7) -0.1026(5) 0.4064(6) 0.388(15) Uani 1 1 d G . .
H5A H 0.1243 -0.1497 0.3828 0.466 Uiso 1 1 calc R . .
C6A C 0.1225(6) -0.0906(4) 0.4878(5) 0.394(16) Uani 1 1 d G . .
H6A H 0.0978 -0.1298 0.5186 0.473 Uiso 1 1 calc R . .
C7A C 0.1165(6) 0.0133(8) 0.6088(3) 0.316(9) Uani 1 1 d G . .
H71A H 0.1558 0.0589 0.6203 0.379 Uiso 1 1 calc R . .
H72A H 0.1339 -0.0234 0.6508 0.379 Uiso 1 1 calc R . .
H73A H 0.0434 0.0246 0.6070 0.379 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 O1 1.8403(15) . ?
Ti1 N5 1.923(2) . ?
Ti1 N1 2.211(2) . ?
Ti1 N3 2.323(2) . ?
Ti1 Cl2 2.3374(7) . ?
Ti1 Cl1 2.3766(7) . ?
O1 C1 1.351(3) . ?
N1 C8 1.345(3) . ?
N1 N2 1.372(3) . ?
N2 C10 1.364(3) . ?
N2 C7 1.462(3) . ?
N3 C13 1.346(3) . ?
N3 N4 1.375(3) . ?
N4 C15 1.357(3) . ?
N4 C7 1.459(3) . ?
N5 C19 1.444(4) . ?
N5 C18 1.448(4) . ?
C1 C6 1.399(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.402(4) . ?
C2 C20 1.540(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C24 1.540(4) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.387(4) . ?
C8 C11 1.493(4) . ?
C9 C10 1.366(4) . ?
C9 H9 0.9300 . ?
C10 C12 1.484(4) . ?
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 1.393(4) . ?
C13 C16 1.488(4) . ?
C14 C15 1.366(4) . ?
C14 H14 0.9300 . ?
C15 C17 1.486(4) . ?
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 C22 1.509(5) . ?
C20 C21 1.518(4) . ?
C20 C23 1.538(5) . ?
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 C26' 1.365(11) . ?
C24 C27 1.387(10) . ?
C24 C25 1.467(12) . ?
C24 C25' 1.467(17) . ?
C24 C27' 1.684(15) . ?
C24 C26 1.699(13) . ?
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 . ?
C25' H254 0.9600 . ?
C25' H255 0.9600 . ?
C25' H256 0.9600 . ?
C26' H264 0.9600 . ?
C26' H265 0.9600 . ?
C26' H266 0.9600 . ?
C27' H274 0.9600 . ?
C27' H275 0.9600 . ?
C27' H276 0.9600 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.5970 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A H71A 0.9600 . ?
C7A H72A 0.9600 . ?
C7A H73A 0.9600 . ?
