#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061174.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_4061174
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C33 H27 Cl4 N O3 Ti'
_chemical_formula_weight         675.26
_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                100.792(4)
_cell_angle_beta                 101.949(4)
_cell_angle_gamma                95.608(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8560(7)
_cell_length_b                   15.1430(10)
_cell_length_c                   19.3790(8)
_cell_measurement_temperature    110(2)
_cell_volume                     3030.6(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.480
_cod_database_code               4061174
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 0.08536(11) 0.01091(8) 0.71925(6) 0.0271(3) Uani 1 1 d . . .
O2 O 0.1083(4) -0.0425(3) 0.7999(2) 0.0332(11) Uani 1 1 d . . .
O3 O 0.0919(4) 0.0899(3) 0.6562(2) 0.0318(10) Uani 1 1 d . . .
N4 N 0.2608(5) 0.1074(4) 0.7860(3) 0.0255(11) Uani 1 1 d . . .
C5 C -0.0999(6) 0.0387(5) 0.7282(4) 0.0321(15) Uani 1 1 d . . .
H5A H -0.1172 0.0362 0.7760 0.039 Uiso 1 1 calc R . .
H5B H -0.1207 0.0961 0.7142 0.039 Uiso 1 1 calc R . .
C6 C 0.1049(6) -0.1080(4) 0.6455(4) 0.0313(15) Uani 1 1 d . . .
H6A H 0.0871 -0.1633 0.6643 0.038 Uiso 1 1 calc R . .
H6B H 0.0464 -0.1140 0.5978 0.038 Uiso 1 1 calc R . .
C7 C 0.2383(6) -0.0935(4) 0.6404(3) 0.0282(14) Uani 1 1 d . . .
C8 C 0.2728(6) -0.0497(5) 0.5885(3) 0.0311(15) Uani 1 1 d . . .
H8 H 0.2083 -0.0325 0.5545 0.037 Uiso 1 1 calc R . .
C9 C 0.4001(7) -0.0304(5) 0.5854(4) 0.0369(17) Uani 1 1 d . . .
H9 H 0.4210 -0.0012 0.5491 0.044 Uiso 1 1 calc R . .
C10 C 0.4946(7) -0.0537(5) 0.6347(4) 0.0430(19) Uani 1 1 d . . .
H10 H 0.5811 -0.0389 0.6336 0.052 Uiso 1 1 calc R . .
C11 C 0.4641(7) -0.0990(5) 0.6862(4) 0.0430(18) Uani 1 1 d . . .
H11 H 0.5295 -0.1161 0.7197 0.052 Uiso 1 1 calc R . .
C12 C 0.3366(7) -0.1195(5) 0.6887(4) 0.0317(15) Uani 1 1 d . . .
H12 H 0.3164 -0.1515 0.7235 0.038 Uiso 1 1 calc R . .
C13 C -0.1576(6) -0.0420(5) 0.6726(4) 0.0302(15) Uani 1 1 d . . .
C14 C -0.1839(6) -0.0380(5) 0.5998(4) 0.0348(16) Uani 1 1 d . . .
H14 H -0.1705 0.0187 0.5861 0.042 Uiso 1 1 calc R . .
C15 C -0.2304(7) -0.1179(5) 0.5465(4) 0.0395(17) Uani 1 1 d . . .
H15 H -0.2472 -0.1149 0.4970 0.047 Uiso 1 1 calc R . .
C16 C -0.2521(7) -0.2008(5) 0.5654(4) 0.0415(18) Uani 1 1 d . . .
H16 H -0.2813 -0.2547 0.5292 0.050 Uiso 1 1 calc R . .
C17 C -0.2304(7) -0.2045(5) 0.6388(4) 0.0375(17) Uani 1 1 d . . .
H17 H -0.2493 -0.2606 0.6522 0.045 Uiso 1 1 calc R . .
C18 C -0.1811(6) -0.1262(5) 0.6919(4) 0.0322(15) Uani 1 1 d . . .
H18 H -0.1634 -0.1296 0.7413 0.039 Uiso 1 1 calc R . .
C19 C 0.1645(6) -0.0212(4) 0.8705(3) 0.0283(14) Uani 1 1 d . . .
C20 C 0.1078(7) -0.0543(5) 0.9205(4) 0.0342(16) Uani 1 1 d . . .
C21 C 0.1694(7) -0.0361(5) 0.9943(4) 0.0328(15) Uani 1 1 d . . .
H21 H 0.1305 -0.0589 1.0283 0.039 Uiso 1 1 calc R . .
C22 C 0.2882(7) 0.0161(4) 1.0157(3) 0.0297(14) Uani 1 1 d . . .
C23 C 0.3446(6) 0.0520(4) 0.9667(3) 0.0291(14) Uani 1 1 d . . .
H23 H 0.4252 0.0890 0.9829 0.035 Uiso 1 1 calc R . .
C24 C 0.2828(6) 0.0337(4) 0.8943(4) 0.0297(14) Uani 1 1 d . . .
C25 C 0.3464(6) 0.0660(4) 0.8396(3) 0.0259(13) Uani 1 1 d . . .
H25A H 0.3778 0.0140 0.8127 0.031 Uiso 1 1 calc R . .
H25B H 0.4211 0.1117 0.8655 0.031 Uiso 1 1 calc R . .
C26 C 0.2079(6) 0.1851(4) 0.8255(3) 0.0281(14) Uani 1 1 d . . .
H26A H 0.1600 0.2150 0.7893 0.034 Uiso 1 1 calc R . .
H26B H 0.1464 0.1597 0.8504 0.034 Uiso 1 1 calc R . .
C27 C 0.3023(6) 0.2555(5) 0.8794(4) 0.0314(15) Uani 1 1 d . . .
C28 C 0.3797(7) 0.3172(5) 0.8622(3) 0.0386(18) Uani 1 1 d . . .
H28 H 0.3847 0.3236 0.8150 0.046 Uiso 1 1 calc R . .
C29 C 0.4532(8) 0.3711(6) 0.9281(5) 0.055(2) Uani 1 1 d . . .
H29 H 0.5184 0.4200 0.9330 0.066 Uiso 1 1 calc R . .
C30 C 0.4173(8) 0.3431(6) 0.9803(4) 0.050(2) Uani 1 1 d . . .
H30 H 0.4487 0.3693 1.0302 0.060 Uiso 1 1 calc R . .
O31 O 0.3239(7) 0.2674(5) 0.9510(4) 0.0728(19) Uani 1 1 d . . .
C32 C 0.3442(6) 0.1402(4) 0.7397(3) 0.0261(13) Uani 1 1 d . . .
H32A H 0.3700 0.0868 0.7110 0.031 Uiso 1 1 calc R . .
H32B H 0.4224 0.1775 0.7717 0.031 Uiso 1 1 calc R . .
C33 C 0.2812(6) 0.1957(4) 0.6888(3) 0.0256(13) Uani 1 1 d . . .
C34 C 0.3491(7) 0.2738(5) 0.6803(4) 0.0321(15) Uani 1 1 d . . .
H34 H 0.4356 0.2915 0.7053 0.039 Uiso 1 1 calc R . .
C35 C 0.2900(7) 0.3262(5) 0.6352(3) 0.0341(16) Uani 1 1 d . . .
C36 C 0.1626(7) 0.3020(5) 0.5998(4) 0.0362(16) Uani 1 1 d . . .
H36 H 0.1215 0.3395 0.5708 0.043 Uiso 1 1 calc R . .
C37 C 0.0966(6) 0.2234(5) 0.6073(3) 0.0300(15) Uani 1 1 d . . .
C38 C 0.1554(6) 0.1672(4) 0.6500(3) 0.0268(14) Uani 1 1 d . . .
Cl39 Cl -0.03832(17) -0.12230(13) 0.89191(9) 0.0396(4) Uani 1 1 d . . .
Cl40 Cl 0.36604(18) 0.03816(12) 1.10645(9) 0.0389(4) Uani 1 1 d . . .
Cl41 Cl -0.06162(17) 0.19284(13) 0.56226(9) 0.0404(4) Uani 1 1 d . . .
Cl42 Cl 0.37373(18) 0.42377(13) 0.62289(10) 0.0464(5) Uani 1 1 d . . .
Ti43 Ti 0.16042(12) 0.58397(8) 0.22501(6) 0.0281(3) Uani 1 1 d . . .
O44 O 0.0224(4) 0.5084(3) 0.1610(2) 0.0309(10) Uani 1 1 d . . .
O45 O 0.2878(5) 0.6420(3) 0.3058(2) 0.0320(10) Uani 1 1 d . . .
C46 C 0.0534(8) 0.6942(5) 0.2349(4) 0.0409(18) Uani 1 1 d . . .
H46A H -0.0398 0.6752 0.2211 0.049 Uiso 1 1 calc R . .
H46B H 0.0791 0.7364 0.2826 0.049 Uiso 1 1 calc R . .
C47 C 0.2832(7) 0.5685(5) 0.1515(3) 0.0320(15) Uani 1 1 d . . .
H47A H 0.2391 0.5745 0.1029 0.038 Uiso 1 1 calc R . .
H47B H 0.3607 0.6140 0.1690 0.038 Uiso 1 1 calc R . .
C48 C 0.1048(7) 0.7271(5) 0.1784(4) 0.0329(15) Uani 1 1 d . . .
C49 C 0.2267(7) 0.7787(5) 0.1959(4) 0.0363(16) Uani 1 1 d . . .
H49 H 0.2726 0.7961 0.2448 0.044 Uiso 1 1 calc R . .
C50 C 0.2815(7) 0.8047(5) 0.1412(4) 0.0347(16) Uani 1 1 d . . .
H50 H 0.3620 0.8417 0.1536 0.042 Uiso 1 1 calc R . .
C51 C 0.2178(8) 0.7763(5) 0.0708(4) 0.0409(18) Uani 1 1 d . . .
H51 H 0.2560 0.7918 0.0340 0.049 Uiso 1 1 calc R . .
C52 C 0.0983(8) 0.7253(5) 0.0522(4) 0.0426(18) Uani 1 1 d . . .
H52 H 0.0546 0.7069 0.0029 0.051 Uiso 1 1 calc R . .
C53 C 0.0413(7) 0.7005(5) 0.1059(4) 0.0353(16) Uani 1 1 d . . .
H53 H -0.0407 0.6655 0.0928 0.042 Uiso 1 1 calc R . .
C54 C 0.3145(7) 0.4762(5) 0.1506(3) 0.0326(15) Uani 1 1 d . . .
C55 C 0.2307(9) 0.4007(5) 0.1075(5) 0.054(2) Uani 1 1 d . . .
H55 H 0.1560 0.4099 0.0758 0.064 Uiso 1 1 calc R . .
C56 C 0.2531(15) 0.3153(7) 0.1097(9) 0.099(5) Uani 1 1 d . . .
H56 H 0.1936 0.2658 0.0797 0.119 Uiso 1 1 calc R . .
C57 C 0.3573(19) 0.2981(7) 0.1531(8) 0.103(6) Uani 1 1 d . . .
H57 H 0.3702 0.2371 0.1540 0.124 Uiso 1 1 calc R . .
C58 C 0.4486(13) 0.3708(9) 0.1978(6) 0.087(4) Uani 1 1 d . . .
H58 H 0.5233 0.3592 0.2280 0.104 Uiso 1 1 calc R . .
C59 C 0.4256(9) 0.4606(7) 0.1961(4) 0.053(2) Uani 1 1 d . . .
H59 H 0.4850 0.5104 0.2257 0.063 Uiso 1 1 calc R . .
C60 C -0.0624(6) 0.4349(4) 0.1530(3) 0.0267(14) Uani 1 1 d . . .
C61 C -0.1777(7) 0.4194(5) 0.1019(3) 0.0331(15) Uani 1 1 d . . .
C62 C -0.2680(7) 0.3448(5) 0.0939(4) 0.0393(17) Uani 1 1 d . . .
H62 H -0.3470 0.3364 0.0597 0.047 Uiso 1 1 calc R . .
C63 C -0.2402(7) 0.2822(4) 0.1374(4) 0.0312(15) Uani 1 1 d . . .
C64 C -0.1279(7) 0.2955(4) 0.1904(3) 0.0312(15) Uani 1 1 d . . .
H64 H -0.1124 0.2541 0.2214 0.037 Uiso 1 1 calc R . .
C65 C -0.0379(6) 0.3720(4) 0.1968(3) 0.0276(14) Uani 1 1 d . . .
C66 C 0.0885(7) 0.3861(4) 0.2503(3) 0.0300(15) Uani 1 1 d . . .
H66A H 0.0833 0.3446 0.2838 0.036 Uiso 1 1 calc R . .
H66B H 0.1538 0.3682 0.2236 0.036 Uiso 1 1 calc R . .
C67 C 0.2560(6) 0.4756(4) 0.3465(3) 0.0300(15) Uani 1 1 d . . .
H67A H 0.2402 0.4270 0.3727 0.036 Uiso 1 1 calc R . .
H67B H 0.3197 0.4582 0.3185 0.036 Uiso 1 1 calc R . .
C68 C 0.0349(6) 0.5161(5) 0.3331(3) 0.0300(15) Uani 1 1 d . . .
H68A H 0.0740 0.5742 0.3669 0.036 Uiso 1 1 calc R . .
H68B H -0.0362 0.5292 0.2972 0.036 Uiso 1 1 calc R . .
C69 C 0.3107(6) 0.5625(4) 0.4007(3) 0.0259(13) Uani 1 1 d . . .
C70 C 0.3554(6) 0.5620(5) 0.4736(4) 0.0312(15) Uani 1 1 d . . .
H70 H 0.3464 0.5071 0.4903 0.037 Uiso 1 1 calc R . .
C71 C 0.4124(6) 0.6416(5) 0.5207(3) 0.0305(15) Uani 1 1 d . . .
C72 C 0.4243(6) 0.7240(5) 0.4997(3) 0.0317(15) Uani 1 1 d . . .
H72 H 0.4611 0.7786 0.5338 0.038 Uiso 1 1 calc R . .
C73 C 0.3801(6) 0.7240(4) 0.4265(3) 0.0292(14) Uani 1 1 d . . .
C74 C 0.3259(6) 0.6434(4) 0.3761(4) 0.0302(14) Uani 1 1 d . . .
Cl75 Cl 0.39508(19) 0.82486(11) 0.39773(9) 0.0396(4) Uani 1 1 d . . .
Cl76 Cl 0.47324(17) 0.64062(12) 0.61175(9) 0.0356(4) Uani 1 1 d . . .
Cl77 Cl -0.35222(18) 0.18765(12) 0.12614(10) 0.0411(4) Uani 1 1 d . . .
Cl78 Cl -0.2107(2) 0.49679(14) 0.04785(11) 0.0519(5) Uani 1 1 d . . .
C79 C -0.0181(7) 0.4549(5) 0.3742(4) 0.0357(16) Uani 1 1 d . . .
N80 N 0.1327(5) 0.4809(4) 0.2942(3) 0.0275(12) Uani 1 1 d . . .
C81 C -0.1474(8) 0.3457(5) 0.3984(4) 0.0416(18) Uani 1 1 d . . .
C82 C -0.0701(14) 0.3903(10) 0.4626(8) 0.037(3) Uani 0.50 1 d P A 1
C83 C 0.0153(13) 0.4638(10) 0.4516(7) 0.008(3) Uani 0.33 1 d P A 1
C82' C -0.0241(15) 0.3365(10) 0.4272(7) 0.035(3) Uani 0.50 1 d P A 2
C83' C 0.0564(9) 0.4017(7) 0.4098(5) 0.032(2) Uani 0.70 1 d P A 2
O84 O -0.1284(7) 0.4004(5) 0.3507(3) 0.074(2) Uani 1 1 d . A .
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 O3 1.869(5) . ?
Ti1 O2 1.874(5) . ?
Ti1 C5 2.130(7) . ?
Ti1 C6 2.137(6) . ?
Ti1 N4 2.272(5) . ?
Ti1 C13 2.597(6) . ?
O2 C19 1.340(8) . ?
O3 C38 1.338(7) . ?
N4 C26 1.509(8) . ?
N4 C32 1.512(8) . ?
N4 C25 1.514(8) . ?
C5 C13 1.458(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.470(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.397(9) . ?
C7 C12 1.406(9) . ?
C8 C9 1.401(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(9) . ?
C13 C18 1.409(9) . ?
C14 C15 1.408(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(9) . ?
C19 C24 1.399(9) . ?
C20 C21 1.410(9) . ?
C20 Cl39 1.728(7) . ?
C21 C22 1.384(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(9) . ?
C22 Cl40 1.739(6) . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.508(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.485(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.330(10) . ?
C27 O31 1.334(9) . ?
C28 C29 1.413(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.283(12) . ?
C29 H29 0.9500 . ?
C30 O31 1.398(11) . ?
C30 H30 0.9500 . ?
C32 C33 1.514(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.387(9) . ?
C33 C38 1.398(9) . ?
C34 C35 1.390(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(10) . ?
C35 Cl42 1.740(7) . ?
C36 C37 1.376(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(9) . ?
C37 Cl41 1.732(7) . ?
Ti43 O44 1.860(5) . ?
Ti43 O45 1.867(5) . ?
Ti43 C46 2.127(7) . ?
Ti43 C47 2.140(6) . ?
Ti43 N80 2.276(5) . ?
Ti43 C48 2.577(7) . ?
O44 C60 1.336(8) . ?
O45 C74 1.336(8) . ?
C46 C48 1.469(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C54 1.467(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.394(10) . ?
C48 C49 1.411(10) . ?
C49 C50 1.414(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.362(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.399(10) . ?
C54 C59 1.409(11) . ?
C55 C56 1.346(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.34(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.420(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.394(9) . ?
C60 C65 1.399(9) . ?
C61 C62 1.385(10) . ?
C61 Cl78 1.728(7) . ?
C62 C63 1.395(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(10) . ?
C63 Cl77 1.735(7) . ?
C64 C65 1.409(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.508(9) . ?
C66 N80 1.502(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C69 1.503(9) . ?
C67 N80 1.522(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C79 1.478(9) . ?
C68 N80 1.507(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.397(9) . ?
C69 C74 1.402(9) . ?
C70 C71 1.371(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(9) . ?
C71 Cl76 1.754(6) . ?
C72 C73 1.400(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(9) . ?
C73 Cl75 1.726(6) . ?
C79 O84 1.328(9) . ?
C79 C83 1.444(15) . ?
C79 C83' 1.373(12) . ?
C81 C82' 1.371(17) . ?
C81 O84 1.383(9) . ?
C81 C82 1.361(17) . ?
C82 C83 1.45(2) . ?
C82' C83' 1.388(17) . ?
