#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061151.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_4061151
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049545i
_journal_year                    2004
_chemical_formula_sum            'C34 H69 Cl2 N4 P Ti'
_chemical_formula_weight         683.70
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.665(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.685(6)
_cell_length_b                   22.698(12)
_cell_length_c                   18.230(9)
_cell_measurement_temperature    273(2)
_cell_volume                     4235(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.072
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4061151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.35290(5) 0.23998(2) 0.36827(4) 0.06684(19) Uani 1 1 d . . .
Cl1 Cl 0.25802(10) 0.15942(4) 0.40757(8) 0.1049(4) Uani 1 1 d . . .
Cl2 Cl 0.21256(11) 0.25863(6) 0.24801(6) 0.1149(4) Uani 1 1 d . . .
P1 P 0.26984(8) 0.34769(3) 0.47281(5) 0.0589(2) Uani 1 1 d . . .
N1 N 0.3142(3) 0.29843(12) 0.42334(16) 0.0664(7) Uani 1 1 d . . .
N2 N 0.3176(3) 0.41247(11) 0.45017(15) 0.0661(7) Uani 1 1 d . . .
N3 N 0.3304(3) 0.34491(11) 0.56697(15) 0.0655(7) Uani 1 1 d . . .
N4 N 0.1102(3) 0.34248(12) 0.45819(15) 0.0701(8) Uani 1 1 d . . .
C1 C 0.5086(4) 0.2067(2) 0.3006(3) 0.0938(12) Uani 1 1 d . . .
C2 C 0.5267(4) 0.17058(17) 0.3640(3) 0.0865(12) Uani 1 1 d . . .
C3 C 0.5668(4) 0.2068(2) 0.4302(3) 0.0915(12) Uani 1 1 d . . .
C4 C 0.5761(4) 0.2647(2) 0.4072(4) 0.0954(13) Uani 1 1 d . . .
C5 C 0.5390(4) 0.2658(2) 0.3287(4) 0.1002(14) Uani 1 1 d . . .
C6 C 0.4728(6) 0.1877(3) 0.2170(3) 0.170(3) Uani 1 1 d . . .
H6A H 0.5500 0.1750 0.2046 0.254 Uiso 1 1 calc R . .
H6B H 0.4346 0.2204 0.1848 0.254 Uiso 1 1 calc R . .
H6C H 0.4111 0.1559 0.2087 0.254 Uiso 1 1 calc R . .
C7 C 0.5117(5) 0.10442(19) 0.3610(4) 0.148(2) Uani 1 1 d . . .
H7A H 0.5917 0.0866 0.3581 0.221 Uiso 1 1 calc R . .
H7B H 0.4420 0.0936 0.3167 0.221 Uiso 1 1 calc R . .
H7C H 0.4919 0.0909 0.4064 0.221 Uiso 1 1 calc R . .
C8 C 0.6032(5) 0.1852(3) 0.5130(3) 0.154(2) Uani 1 1 d . . .
H8A H 0.6932 0.1733 0.5286 0.231 Uiso 1 1 calc R . .
H8B H 0.5491 0.1522 0.5167 0.231 Uiso 1 1 calc R . .
H8C H 0.5902 0.2163 0.5456 0.231 Uiso 1 1 calc R . .
C9 C 0.6323(5) 0.3146(2) 0.4618(4) 0.167(3) Uani 1 1 d . . .
H9A H 0.7252 0.3164 0.4702 0.251 Uiso 1 1 calc R . .
H9B H 0.6139 0.3080 0.5096 0.251 Uiso 1 1 calc R . .
H9C H 0.5936 0.3512 0.4401 0.251 Uiso 1 1 calc R . .
C10 C 0.5403(6) 0.3205(3) 0.2801(4) 0.179(3) Uani 1 1 d . . .
H10A H 0.6242 0.3242 0.2712 0.268 Uiso 1 1 calc R . .
H10B H 0.5235 0.3548 0.3066 0.268 Uiso 1 1 calc R . .
H10C H 0.4740 0.3169 0.2320 0.268 Uiso 1 1 calc R . .
C11 C 0.3317(4) 0.42207(16) 0.3729(2) 0.0891(11) Uani 1 1 d . . .
H11A H 0.3552 0.3849 0.3540 0.107 Uiso 1 1 calc R . .
H11B H 0.4035 0.4492 0.3769 0.107 Uiso 1 1 calc R . .
C12 C 0.2107(6) 0.4462(3) 0.3140(3) 0.150(2) Uani 1 1 d . . .
H12A H 0.1394 0.4185 0.3081 0.179 Uiso 1 1 calc R . .
H12B H 0.1852 0.4829 0.3330 0.179 Uiso 1 1 calc R . .
C13 C 0.2316(7) 0.4569(3) 0.2378(3) 0.184(3) Uani 1 1 d . . .
H13A H 0.3185 0.4730 0.2457 0.220 Uiso 1 1 calc R . .
H13B H 0.2285 0.4193 0.2120 0.220 Uiso 1 1 calc R . .
C14 C 0.1423(9) 0.4946(4) 0.1900(5) 0.253(5) Uani 1 1 d . . .
H14A H 0.1553 0.4944 0.1400 0.380 Uiso 1 1 calc R . .
H14B H 0.1548 0.5338 0.2106 0.380 Uiso 1 1 calc R . .
H14C H 0.0552 0.4817 0.1863 0.380 Uiso 1 1 calc R . .
C15 C 0.2951(3) 0.46652(14) 0.4897(2) 0.0762(10) Uani 1 1 d . . .
H15A H 0.2763 0.4556 0.5369 0.091 Uiso 1 1 calc R . .
H15B H 0.2190 0.4867 0.4576 0.091 Uiso 1 1 calc R . .
C16 C 0.4115(4) 0.50884(15) 0.5083(2) 0.0876(11) Uani 1 1 d . . .
H16A H 0.4897 0.4880 0.5367 0.105 Uiso 1 1 calc R . .
H16B H 0.4253 0.5231 0.4611 0.105 Uiso 1 1 calc R . .
C17 C 0.3875(5) 0.56090(19) 0.5555(3) 0.1289(17) Uani 1 1 d . . .
H17A H 0.3126 0.5830 0.5256 0.155 Uiso 1 1 calc R . .
H17B H 0.3673 0.5462 0.6008 0.155 Uiso 1 1 calc R . .
C18 C 0.5038(7) 0.6013(2) 0.5796(3) 0.172(3) Uani 1 1 d . . .
H18A H 0.4833 0.6342 0.6071 0.259 Uiso 1 1 calc R . .
H18B H 0.5255 0.6153 0.5350 0.259 Uiso 1 1 calc R . .
H18C H 0.5769 0.5803 0.6119 0.259 Uiso 1 1 calc R . .
C19 C 0.2844(4) 0.29789(17) 0.6094(2) 0.0835(11) Uani 1 1 d . . .
H19A H 0.1917 0.2920 0.5855 0.100 Uiso 1 1 calc R . .
H19B H 0.2949 0.3116 0.6612 0.100 Uiso 1 1 calc R . .
C20 C 0.3519(4) 0.23928(18) 0.6135(2) 0.0898(12) Uani 1 1 d . . .
H20A H 0.4440 0.2445 0.6398 0.108 Uiso 1 1 calc R . .
H20B H 0.3448 0.2261 0.5618 0.108 Uiso 1 1 calc R . .
C21 C 0.2977(5) 0.1920(2) 0.6540(3) 0.1249(17) Uani 1 1 d . . .
H21A H 0.3024 0.2058 0.7051 0.150 Uiso 1 1 calc R . .
H21B H 0.2062 0.1862 0.6268 0.150 Uiso 1 1 calc R . .
C22 C 0.3665(6) 0.1333(2) 0.6608(4) 0.161(2) Uani 1 1 d . . .
H22A H 0.3251 0.1058 0.6863 0.241 Uiso 1 1 calc R . .
H22B H 0.4564 0.1381 0.6898 0.241 Uiso 1 1 calc R . .
H22C H 0.3619 0.1189 0.6106 0.241 Uiso 1 1 calc R . .
C23 C 0.4667(3) 0.36422(15) 0.6051(2) 0.0711(10) Uani 1 1 d . . .
H23A H 0.4994 0.3856 0.5684 0.085 Uiso 1 1 calc R . .
H23B H 0.5210 0.3296 0.6208 0.085 Uiso 1 1 calc R . .
C24 C 0.4795(4) 0.40292(18) 0.6743(2) 0.0948(12) Uani 1 1 d . . .
H24A H 0.4560 0.3804 0.7136 0.114 Uiso 1 1 calc R . .
H24B H 0.4191 0.4357 0.6601 0.114 Uiso 1 1 calc R . .
C25 C 0.6191(5) 0.4268(2) 0.7067(3) 0.1228(17) Uani 1 1 d . . .
H25A H 0.6779 0.3942 0.7262 0.147 Uiso 1 1 calc R . .
H25B H 0.6461 0.4452 0.6657 0.147 Uiso 1 1 calc R . .
C26 C 0.6303(6) 0.4713(2) 0.7704(4) 0.176(3) Uani 1 1 d . . .
H26A H 0.7191 0.4846 0.7890 0.264 Uiso 1 1 calc R . .
H26B H 0.6045 0.4532 0.8114 0.264 Uiso 1 1 calc R . .
H26C H 0.5744 0.5043 0.7510 0.264 Uiso 1 1 calc R . .
C27 C 0.0396(4) 0.37482(18) 0.5048(2) 0.0908(12) Uani 1 1 d . . .
H27A H 0.1037 0.3928 0.5478 0.109 Uiso 1 1 calc R . .
H27B H -0.0092 0.3465 0.5255 0.109 Uiso 1 1 calc R . .
C28 C -0.0530(4) 0.4219(2) 0.4640(3) 0.1203(16) Uani 1 1 d . . .
H28A H -0.1177 0.4050 0.4205 0.144 Uiso 1 1 calc R . .
H28B H -0.0054 0.4520 0.4453 0.144 Uiso 1 1 calc R . .
C29 C -0.1230(6) 0.4504(3) 0.5210(4) 0.182(3) Uani 1 1 d . . .
H29A H -0.1623 0.4189 0.5427 0.219 Uiso 1 1 calc R . .
H29B H -0.0563 0.4683 0.5627 0.219 Uiso 1 1 calc R . .
C30 C -0.2135(8) 0.4903(4) 0.4933(5) 0.233(4) Uani 1 1 d . . .
H30A H -0.2482 0.5040 0.5333 0.349 Uiso 1 1 calc R . .
H30B H -0.2824 0.4732 0.4530 0.349 Uiso 1 1 calc R . .
H30C H -0.1760 0.5228 0.4734 0.349 Uiso 1 1 calc R . .
C31 C 0.0260(3) 0.30711(16) 0.3952(2) 0.0762(10) Uani 1 1 d . . .
H31A H 0.0735 0.2993 0.3582 0.091 Uiso 1 1 calc R . .
H31B H -0.0502 0.3304 0.3697 0.091 Uiso 1 1 calc R . .
C32 C -0.0197(4) 0.24929(16) 0.4189(2) 0.0843(11) Uani 1 1 d . . .
H32A H -0.0730 0.2567 0.4529 0.101 Uiso 1 1 calc R . .
H32B H 0.0556 0.2264 0.4469 0.101 Uiso 1 1 calc R . .
C33 C -0.0998(4) 0.21327(19) 0.3492(2) 0.0957(12) Uani 1 1 d . . .
H33A H -0.1809 0.2339 0.3259 0.115 Uiso 1 1 calc R . .
H33B H -0.0512 0.2115 0.3117 0.115 Uiso 1 1 calc R . .
C34 C -0.1307(5) 0.15287(19) 0.3673(4) 0.1303(17) Uani 1 1 d . . .
H34A H -0.1797 0.1334 0.3213 0.195 Uiso 1 1 calc R . .
H34B H -0.1815 0.1541 0.4030 0.195 Uiso 1 1 calc R . .
H34C H -0.0511 0.1317 0.3895 0.195 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 N1 1.782(3) . ?
Ti1 Cl1 2.3025(14) . ?
Ti1 Cl2 2.3126(15) . ?
Ti1 C4 2.353(4) . ?
Ti1 C3 2.364(4) . ?
Ti1 C5 2.375(4) . ?
Ti1 C2 2.454(4) . ?
Ti1 C1 2.457(4) . ?
P1 N1 1.592(3) . ?
P1 N2 1.647(3) . ?
P1 N4 1.653(3) . ?
P1 N3 1.653(3) . ?
N2 C11 1.476(5) . ?
N2 C15 1.477(4) . ?
N3 C19 1.482(4) . ?
N3 C23 1.488(4) . ?
N4 C31 1.477(4) . ?
N4 C27 1.482(4) . ?
C1 C2 1.384(5) . ?
C1 C5 1.440(6) . ?
C1 C6 1.524(6) . ?
C2 C3 1.421(6) . ?
C2 C7 1.510(6) . ?
C3 C4 1.392(6) . ?
C3 C8 1.527(7) . ?
C4 C5 1.371(6) . ?
C4 C9 1.514(6) . ?
C5 C10 1.528(7) . ?
C11 C12 1.526(6) . ?
C12 C13 1.488(7) . ?
C13 C14 1.388(8) . ?
C15 C16 1.531(5) . ?
C16 C17 1.526(5) . ?
C17 C18 1.505(7) . ?
C19 C20 1.505(5) . ?
C20 C21 1.509(5) . ?
C21 C22 1.509(7) . ?
C23 C24 1.510(5) . ?
C24 C25 1.537(6) . ?
C25 C26 1.517(7) . ?
C27 C28 1.501(6) . ?
C28 C29 1.582(7) . ?
C29 C30 1.315(8) . ?
C31 C32 1.506(4) . ?
C32 C33 1.546(5) . ?
C33 C34 1.470(5) . ?
