#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063014.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_4063014
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C21 H40 N P Ti'
_chemical_formula_weight         335.41
_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                 92.247(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.704(8)
_cell_length_b                   19.551(11)
_cell_length_c                   16.030(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4605(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.112
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063014
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 0.15195(5) 0.03796(4) 0.74989(5) 0.0568(3) Uani 1 1 d . . .
Ti2 Ti 0.64772(5) 0.03220(4) 0.73577(5) 0.0624(3) Uani 1 1 d . . .
P1 P 0.12435(7) 0.17445(5) 0.62080(7) 0.0487(3) Uani 1 1 d . . .
P2 P 0.62926(7) 0.16584(6) 0.86846(7) 0.0518(3) Uani 1 1 d . . .
N1 N 0.1405(2) 0.11353(17) 0.6848(2) 0.0552(9) Uani 1 1 d . . .
N2 N 0.6382(2) 0.10512(17) 0.8039(2) 0.0578(9) Uani 1 1 d . . .
C1 C 0.1838(5) 0.0750(3) 0.8742(3) 0.1030(19) Uani 1 1 d . . .
H1A H 0.2242 0.0439 0.9049 0.124 Uiso 1 1 calc R . .
H1B H 0.2113 0.1200 0.8732 0.124 Uiso 1 1 calc R . .
C2 C 0.0891(9) 0.0772(4) 0.9120(5) 0.192(6) Uani 1 1 d . . .
H2A H 0.0967 0.0730 0.9722 0.231 Uiso 1 1 calc R . .
H2B H 0.0620 0.1215 0.9001 0.231 Uiso 1 1 calc R . .
C3 C 0.0300(6) 0.0273(6) 0.8834(6) 0.192(5) Uani 1 1 d . . .
H3A H -0.0292 0.0366 0.9054 0.231 Uiso 1 1 calc R . .
H3B H 0.0506 -0.0161 0.9064 0.231 Uiso 1 1 calc R . .
C4 C 0.0185(4) 0.0196(3) 0.7920(4) 0.109(2) Uani 1 1 d . . .
H4A H -0.0246 0.0527 0.7688 0.131 Uiso 1 1 calc R . .
H4B H -0.0022 -0.0261 0.7771 0.131 Uiso 1 1 calc R . .
C5 C 0.2741(5) -0.0427(4) 0.7769(6) 0.118(2) Uani 1 1 d . . .
H5A H 0.3239 -0.0389 0.8192 0.142 Uiso 1 1 calc R . .
C6 C 0.2751(6) -0.0211(3) 0.6914(7) 0.116(3) Uani 1 1 d . . .
H6A H 0.3265 -0.0002 0.6637 0.139 Uiso 1 1 calc R . .
C7 C 0.1975(8) -0.0465(4) 0.6529(5) 0.120(3) Uani 1 1 d . . .
H7A H 0.1837 -0.0451 0.5926 0.144 Uiso 1 1 calc R . .
C8 C 0.1502(6) -0.0809(4) 0.7074(6) 0.121(2) Uani 1 1 d . . .
H8A H 0.0953 -0.1078 0.6938 0.145 Uiso 1 1 calc R . .
C9 C 0.1951(7) -0.0799(3) 0.7825(5) 0.110(2) Uani 1 1 d . . .
H9A H 0.1771 -0.1053 0.8319 0.132 Uiso 1 1 calc R . .
C10 C 0.2937(4) 0.1428(4) 0.5577(5) 0.137(3) Uani 1 1 d . . .
H10A H 0.3510 0.1581 0.5378 0.205 Uiso 1 1 calc R . .
H10B H 0.2623 0.1166 0.5149 0.205 Uiso 1 1 calc R . .
H10C H 0.3042 0.1149 0.6064 0.205 Uiso 1 1 calc R . .
C11 C 0.2904(5) 0.2421(4) 0.6497(5) 0.156(3) Uani 1 1 d . . .
H11A H 0.3476 0.2571 0.6292 0.234 Uiso 1 1 calc R . .
H11B H 0.3012 0.2118 0.6961 0.234 Uiso 1 1 calc R . .
H11C H 0.2563 0.2811 0.6674 0.234 Uiso 1 1 calc R . .
C12 C 0.2295(4) 0.2522(4) 0.5034(4) 0.131(3) Uani 1 1 d . . .
H12A H 0.2896 0.2649 0.4878 0.197 Uiso 1 1 calc R . .
H12B H 0.1959 0.2925 0.5171 0.197 Uiso 1 1 calc R . .
H12C H 0.1989 0.2289 0.4577 0.197 Uiso 1 1 calc R . .
C13 C 0.2362(3) 0.2045(3) 0.5799(3) 0.0852(16) Uani 1 1 d . . .
C14 C -0.0249(4) 0.0973(4) 0.5646(4) 0.128(3) Uani 1 1 d . . .
H14A H -0.0647 0.0813 0.5197 0.192 Uiso 1 1 calc R . .
H14B H -0.0596 0.1223 0.6038 0.192 Uiso 1 1 calc R . .
H14C H 0.0038 0.0589 0.5921 0.192 Uiso 1 1 calc R . .
C15 C 0.0063(4) 0.2009(3) 0.4761(4) 0.109(2) Uani 1 1 d . . .
H15A H -0.0313 0.1814 0.4319 0.163 Uiso 1 1 calc R . .
H15B H 0.0540 0.2274 0.4526 0.163 Uiso 1 1 calc R . .
H15C H -0.0300 0.2298 0.5099 0.163 Uiso 1 1 calc R . .
C16 C 0.1017(6) 0.0965(4) 0.4723(4) 0.137(3) Uani 1 1 d . . .
H16A H 0.0626 0.0813 0.4266 0.205 Uiso 1 1 calc R . .
H16B H 0.1236 0.0576 0.5036 0.205 Uiso 1 1 calc R . .
H16C H 0.1524 0.1211 0.4510 0.205 Uiso 1 1 calc R . .
C17 C 0.0479(3) 0.1440(3) 0.5296(3) 0.0744(14) Uani 1 1 d . . .
C18 C 0.1137(6) 0.2570(3) 0.7625(3) 0.136(3) Uani 1 1 d . . .
H18A H 0.0852 0.2938 0.7914 0.205 Uiso 1 1 calc R . .
H18B H 0.1767 0.2678 0.7555 0.205 Uiso 1 1 calc R . .
H18C H 0.1092 0.2157 0.7943 0.205 Uiso 1 1 calc R . .
C19 C 0.0616(5) 0.3157(3) 0.6296(4) 0.122(2) Uani 1 1 d . . .
H19A H 0.0315 0.3492 0.6625 0.183 Uiso 1 1 calc R . .
H19B H 0.0283 0.3096 0.5775 0.183 Uiso 1 1 calc R . .
H19C H 0.1222 0.3310 0.6193 0.183 Uiso 1 1 calc R . .
C20 C -0.0318(5) 0.2240(4) 0.6929(5) 0.149(3) Uani 1 1 d . . .
H20A H -0.0633 0.2597 0.7209 0.223 Uiso 1 1 calc R . .
H20B H -0.0301 0.1836 0.7270 0.223 Uiso 1 1 calc R . .
H20C H -0.0629 0.2141 0.6405 0.223 Uiso 1 1 calc R . .
C21 C 0.0662(4) 0.2473(2) 0.6771(3) 0.0830(16) Uani 1 1 d . . .
C22 C 0.5318(5) 0.0405(4) 0.6502(5) 0.127(3) Uani 1 1 d . . .
H22A H 0.5095 -0.0043 0.6331 0.153 Uiso 1 1 calc R . .
H22B H 0.4828 0.0659 0.6747 0.153 Uiso 1 1 calc R . .
C23 C 0.5693(10) 0.0783(7) 0.5789(7) 0.204(5) Uani 1 1 d . . .
H23A H 0.5304 0.0699 0.5297 0.244 Uiso 1 1 calc R . .
H23B H 0.5667 0.1268 0.5908 0.244 Uiso 1 1 calc R . .
C24 C 0.6581(10) 0.0617(6) 0.5602(6) 0.197(5) Uani 1 1 d . . .
H24A H 0.6778 0.0921 0.5167 0.237 Uiso 1 1 calc R . .
H24B H 0.6590 0.0154 0.5385 0.237 Uiso 1 1 calc R . .
C25 C 0.7250(5) 0.0666(3) 0.6342(5) 0.116(2) Uani 1 1 d . . .
H25A H 0.7455 0.1133 0.6428 0.139 Uiso 1 1 calc R . .
H25B H 0.7774 0.0374 0.6266 0.139 Uiso 1 1 calc R . .
C26 C 0.7465(7) -0.0488(4) 0.8044(8) 0.140(3) Uani 1 1 d . . .
H26A H 0.8043 -0.0384 0.8341 0.168 Uiso 1 1 calc R . .
C27 C 0.6641(9) -0.0550(4) 0.8397(5) 0.132(3) Uani 1 1 d . . .
H27A H 0.6530 -0.0492 0.8991 0.158 Uiso 1 1 calc R . .
C28 C 0.6027(7) -0.0803(4) 0.7808(8) 0.150(4) Uani 1 1 d . . .
H28A H 0.5405 -0.0955 0.7906 0.180 Uiso 1 1 calc R . .
C29 C 0.6503(11) -0.0905(4) 0.7084(7) 0.155(4) Uani 1 1 d . . .
H29A H 0.6264 -0.1129 0.6574 0.186 Uiso 1 1 calc R . .
C30 C 0.7364(10) -0.0709(5) 0.7233(8) 0.167(5) Uani 1 1 d . . .
H30A H 0.7861 -0.0773 0.6850 0.201 Uiso 1 1 calc R . .
C32 C 0.6573(11) 0.2506(4) 0.7358(5) 0.298(10) Uani 1 1 d . . .
H32A H 0.6438 0.2929 0.7075 0.448 Uiso 1 1 calc R . .
H32B H 0.6410 0.2130 0.6997 0.448 Uiso 1 1 calc R . .
H32C H 0.7212 0.2485 0.7503 0.448 Uiso 1 1 calc R . .
C33 C 0.4999(9) 0.2366(5) 0.7761(9) 0.346(12) Uani 1 1 d . . .
H33A H 0.4803 0.2760 0.7445 0.519 Uiso 1 1 calc R . .
H33B H 0.4625 0.2314 0.8235 0.519 Uiso 1 1 calc R . .
H33C H 0.4945 0.1966 0.7416 0.519 Uiso 1 1 calc R . .
C31 C 0.6069(6) 0.3135(3) 0.8599(4) 0.134(3) Uani 1 1 d . . .
H31A H 0.5951 0.3515 0.8232 0.201 Uiso 1 1 calc R . .
H31B H 0.6650 0.3195 0.8884 0.201 Uiso 1 1 calc R . .
H31C H 0.5602 0.3110 0.9000 0.201 Uiso 1 1 calc R . .
C34 C 0.6075(6) 0.2468(3) 0.8085(4) 0.117(2) Uani 1 1 d . . .
C37 C 0.7822(6) 0.1103(5) 0.9500(7) 0.225(6) Uani 1 1 d . . .
H37A H 0.8378 0.1173 0.9822 0.338 Uiso 1 1 calc R . .
H37B H 0.7951 0.0878 0.8986 0.338 Uiso 1 1 calc R . .
H37C H 0.7419 0.0823 0.9812 0.338 Uiso 1 1 calc R . .
C35 C 0.8111(5) 0.2076(7) 0.8674(6) 0.248(7) Uani 1 1 d . . .
H35A H 0.8696 0.2133 0.8952 0.372 Uiso 1 1 calc R . .
H35B H 0.7888 0.2512 0.8482 0.372 Uiso 1 1 calc R . .
H35C H 0.8166 0.1774 0.8206 0.372 Uiso 1 1 calc R . .
C36 C 0.7389(4) 0.2240(4) 1.0058(4) 0.123(2) Uani 1 1 d . . .
H36A H 0.7977 0.2245 1.0340 0.185 Uiso 1 1 calc R . .
H36B H 0.6940 0.2095 1.0439 0.185 Uiso 1 1 calc R . .
H36C H 0.7244 0.2692 0.9859 0.185 Uiso 1 1 calc R . .
C38 C 0.7399(4) 0.1748(4) 0.9325(4) 0.105(2) Uani 1 1 d . . .
C39 C 0.4653(5) 0.1053(6) 0.9030(6) 0.217(6) Uani 1 1 d . . .
H39A H 0.4185 0.0978 0.9421 0.325 Uiso 1 1 calc R . .
H39B H 0.4913 0.0621 0.8881 0.325 Uiso 1 1 calc R . .
H39C H 0.4395 0.1271 0.8539 0.325 Uiso 1 1 calc R . .
C40 C 0.5797(8) 0.0896(5) 1.0098(6) 0.218(6) Uani 1 1 d . . .
H40A H 0.5349 0.0771 1.0490 0.327 Uiso 1 1 calc R . .
H40B H 0.6312 0.1098 1.0391 0.327 Uiso 1 1 calc R . .
H40C H 0.5989 0.0496 0.9806 0.327 Uiso 1 1 calc R . .
C41 C 0.5051(4) 0.2050(3) 0.9970(4) 0.120(2) Uani 1 1 d . . .
H41A H 0.4557 0.1898 1.0298 0.180 Uiso 1 1 calc R . .
H41B H 0.4859 0.2438 0.9640 0.180 Uiso 1 1 calc R . .
H41C H 0.5557 0.2177 1.0333 0.180 Uiso 1 1 calc R . .
C42 C 0.5335(4) 0.1474(3) 0.9396(5) 0.120(3) Uani 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 N1 1.813(3) . ?
Ti1 C4 2.131(5) . ?
Ti1 C1 2.155(6) . ?
Ti1 C6 2.372(6) . ?
Ti1 C7 2.383(6) . ?
Ti1 C5 2.417(6) . ?
Ti1 C8 2.422(6) . ?
Ti1 C9 2.441(6) . ?
Ti2 N2 1.804(3) . ?
Ti2 C25 2.130(6) . ?
Ti2 C22 2.152(7) . ?
Ti2 C27 2.389(7) . ?
Ti2 C26 2.388(7) . ?
Ti2 C30 2.413(8) . ?
Ti2 C28 2.416(7) . ?
Ti2 C29 2.439(8) . ?
P1 N1 1.583(3) . ?
P1 C13 1.888(5) . ?
P1 C17 1.904(5) . ?
P1 C21 1.907(5) . ?
P2 N2 1.584(4) . ?
P2 C34 1.872(6) . ?
P2 C42 1.881(5) . ?
P2 C38 1.898(5) . ?
C1 C2 1.540(11) . ?
C2 C3 1.373(12) . ?
C3 C4 1.476(11) . ?
C5 C9 1.377(9) . ?
C5 C6 1.435(10) . ?
C6 C7 1.369(10) . ?
C7 C8 1.322(10) . ?
C8 C9 1.351(9) . ?
C10 C13 1.523(8) . ?
C11 C13 1.536(8) . ?
C12 C13 1.540(7) . ?
C14 C17 1.530(7) . ?
C15 C17 1.518(7) . ?
C16 C17 1.546(8) . ?
C18 C21 1.523(8) . ?
C19 C21 1.539(7) . ?
C20 C21 1.541(8) . ?
C22 C23 1.486(13) . ?
C23 C24 1.388(13) . ?
C24 C25 1.513(13) . ?
C26 C27 1.362(11) . ?
C26 C30 1.373(12) . ?
C27 C28 1.373(11) . ?
C28 C29 1.393(12) . ?
C29 C30 1.335(13) . ?
C32 C34 1.404(10) . ?
C33 C34 1.658(13) . ?
C31 C34 1.542(7) . ?
C37 C38 1.429(10) . ?
C35 C38 1.637(10) . ?
C36 C38 1.520(8) . ?
C39 C42 1.409(9) . ?
C40 C42 1.715(12) . ?
C41 C42 1.523(7) . ?
