#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063010.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_4063010
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C31 H55 Cl2 N2 P2 Ti2'
_chemical_formula_weight         684.41
_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                 114.213(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.100(8)
_cell_length_b                   11.452(5)
_cell_length_c                   19.780(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3533(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.287
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063010
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 0.33066(3) 0.06618(4) 0.26058(3) 0.03476(15) Uani 1 1 d . . .
Ti2 Ti 0.19585(3) -0.02947(4) 0.15166(2) 0.03402(15) Uani 1 1 d . . .
Cl1 Cl 0.31387(6) 0.17191(7) 0.35740(4) 0.0596(2) Uani 1 1 d . . .
Cl2 Cl 0.05342(4) 0.02465(6) 0.13155(4) 0.0507(2) Uani 1 1 d . . .
P1 P 0.23754(5) -0.14694(6) 0.32105(4) 0.03799(19) Uani 1 1 d . . .
P2 P 0.21564(5) 0.25982(6) 0.12605(4) 0.03942(19) Uani 1 1 d . . .
N1 N 0.25335(13) -0.06682(17) 0.26053(11) 0.0334(5) Uani 1 1 d . . .
N2 N 0.24396(13) 0.13460(17) 0.16586(11) 0.0344(5) Uani 1 1 d . . .
C1 C 0.48263(19) 0.1001(3) 0.3314(2) 0.0656(9) Uani 1 1 d . . .
H1A H 0.5088 0.1370 0.3803 0.079 Uiso 1 1 calc R . .
C2 C 0.47097(19) -0.0193(3) 0.3177(2) 0.0670(10) Uani 1 1 d . . .
H2A H 0.4882 -0.0806 0.3556 0.080 Uiso 1 1 calc R . .
C3 C 0.4431(2) -0.0373(3) 0.2422(2) 0.0653(10) Uani 1 1 d . . .
H3A H 0.4371 -0.1133 0.2178 0.078 Uiso 1 1 calc R . .
C4 C 0.4383(2) 0.0708(4) 0.2087(2) 0.0678(10) Uani 1 1 d . . .
H4A H 0.4270 0.0841 0.1566 0.081 Uiso 1 1 calc R . .
C5 C 0.46203(18) 0.1553(3) 0.2639(2) 0.0647(10) Uani 1 1 d . . .
H5A H 0.4701 0.2385 0.2571 0.078 Uiso 1 1 calc R . .
C6 C 0.1286(2) -0.1394(3) 0.03730(16) 0.0567(9) Uani 1 1 d . . .
H6A H 0.0688 -0.1325 0.0013 0.068 Uiso 1 1 calc R . .
C7 C 0.1984(3) -0.0806(3) 0.03485(18) 0.0652(10) Uani 1 1 d . . .
H7A H 0.1960 -0.0251 -0.0037 0.078 Uiso 1 1 calc R . .
C8 C 0.2730(2) -0.1253(3) 0.0898(2) 0.0642(10) Uani 1 1 d . . .
H8A H 0.3316 -0.1072 0.0962 0.077 Uiso 1 1 calc R . .
C9 C 0.2495(2) -0.2132(3) 0.12605(17) 0.0591(9) Uani 1 1 d . . .
H9A H 0.2889 -0.2663 0.1633 0.071 Uiso 1 1 calc R . .
C10 C 0.1609(2) -0.2220(3) 0.09448(16) 0.0550(8) Uani 1 1 d . . .
H10A H 0.1272 -0.2820 0.1058 0.066 Uiso 1 1 calc R . .
C11 C 0.33680(19) -0.2112(3) 0.39044(15) 0.0494(8) Uani 1 1 d . . .
H11A H 0.3190 -0.2686 0.4181 0.059 Uiso 1 1 calc R . .
C12 C 0.3952(2) -0.1235(3) 0.44783(18) 0.0691(10) Uani 1 1 d . . .
H12A H 0.4452 -0.1632 0.4822 0.104 Uiso 1 1 calc R . .
H12B H 0.3646 -0.0893 0.4742 0.104 Uiso 1 1 calc R . .
H12C H 0.4123 -0.0633 0.4230 0.104 Uiso 1 1 calc R . .
C13 C 0.3837(2) -0.2799(3) 0.35127(18) 0.0619(9) Uani 1 1 d . . .
H13A H 0.4350 -0.3138 0.3877 0.093 Uiso 1 1 calc R . .
H13B H 0.3983 -0.2281 0.3201 0.093 Uiso 1 1 calc R . .
H13C H 0.3469 -0.3407 0.3216 0.093 Uiso 1 1 calc R . .
C14 C 0.1912(2) -0.0634(2) 0.37561(16) 0.0467(7) Uani 1 1 d . . .
H14A H 0.2366 -0.0101 0.4066 0.056 Uiso 1 1 calc R . .
C15 C 0.1690(2) -0.1387(3) 0.43026(18) 0.0652(9) Uani 1 1 d . . .
H15A H 0.1458 -0.0898 0.4569 0.098 Uiso 1 1 calc R . .
H15B H 0.2199 -0.1764 0.4646 0.098 Uiso 1 1 calc R . .
H15C H 0.1274 -0.1968 0.4032 0.098 Uiso 1 1 calc R . .
C16 C 0.1161(2) 0.0145(3) 0.32850(18) 0.0589(9) Uani 1 1 d . . .
H16A H 0.0955 0.0560 0.3601 0.088 Uiso 1 1 calc R . .
H16B H 0.0708 -0.0329 0.2943 0.088 Uiso 1 1 calc R . .
H16C H 0.1347 0.0693 0.3015 0.088 Uiso 1 1 calc R . .
C17 C 0.1706(2) -0.2766(2) 0.27784(16) 0.0474(7) Uani 1 1 d . . .
H17A H 0.1909 -0.3045 0.2410 0.057 Uiso 1 1 calc R . .
C18 C 0.1794(3) -0.3820(3) 0.32896(19) 0.0706(10) Uani 1 1 d . . .
H18A H 0.1421 -0.4436 0.3009 0.106 Uiso 1 1 calc R . .
H18B H 0.1638 -0.3589 0.3684 0.106 Uiso 1 1 calc R . .
H18C H 0.2376 -0.4091 0.3494 0.106 Uiso 1 1 calc R . .
C19 C 0.0761(2) -0.2483(3) 0.2342(2) 0.0657(9) Uani 1 1 d . . .
H19A H 0.0452 -0.3188 0.2133 0.099 Uiso 1 1 calc R . .
H19B H 0.0699 -0.1945 0.1951 0.099 Uiso 1 1 calc R . .
H19C H 0.0535 -0.2139 0.2667 0.099 Uiso 1 1 calc R . .
C20 C 0.1875(2) 0.2563(3) 0.02573(18) 0.0703(10) Uani 1 1 d . . .
H20A H 0.1822 0.3383 0.0104 0.084 Uiso 1 1 calc R . .
C21 C 0.1029(3) 0.2026(4) -0.0202(2) 0.0988(14) Uani 1 1 d . . .
H21A H 0.0934 0.2053 -0.0715 0.148 Uiso 1 1 calc R . .
H21B H 0.0583 0.2451 -0.0133 0.148 Uiso 1 1 calc R . .
H21C H 0.1025 0.1229 -0.0054 0.148 Uiso 1 1 calc R . .
C22 C 0.2624(3) 0.2077(3) 0.0104(2) 0.0853(12) Uani 1 1 d . . .
H22A H 0.2470 0.2074 -0.0420 0.128 Uiso 1 1 calc R . .
H22B H 0.2749 0.1295 0.0292 0.128 Uiso 1 1 calc R . .
H22C H 0.3120 0.2560 0.0345 0.128 Uiso 1 1 calc R . .
C23 C 0.30353(19) 0.3670(2) 0.15969(18) 0.0540(8) Uani 1 1 d . . .
H23A H 0.3548 0.3239 0.1637 0.065 Uiso 1 1 calc R . .
C24 C 0.3236(2) 0.4118(3) 0.2386(2) 0.0742(11) Uani 1 1 d . . .
H24A H 0.3702 0.4666 0.2531 0.111 Uiso 1 1 calc R . .
H24B H 0.3394 0.3473 0.2725 0.111 Uiso 1 1 calc R . .
H24C H 0.2738 0.4495 0.2392 0.111 Uiso 1 1 calc R . .
C25 C 0.2965(2) 0.4715(3) 0.1074(2) 0.0756(11) Uani 1 1 d . . .
H25A H 0.3455 0.5214 0.1301 0.113 Uiso 1 1 calc R . .
H25B H 0.2453 0.5149 0.0987 0.113 Uiso 1 1 calc R . .
H25C H 0.2945 0.4427 0.0611 0.113 Uiso 1 1 calc R . .
C26 C 0.1193(2) 0.3158(3) 0.1350(2) 0.0598(9) Uani 1 1 d . . .
H26A H 0.0727 0.2624 0.1062 0.072 Uiso 1 1 calc R . .
C27 C 0.0903(3) 0.4386(3) 0.1007(3) 0.0976(15) Uani 1 1 d . . .
H27A H 0.0393 0.4611 0.1066 0.146 Uiso 1 1 calc R . .
H27B H 0.0785 0.4366 0.0489 0.146 Uiso 1 1 calc R . .
H27C H 0.1350 0.4942 0.1254 0.146 Uiso 1 1 calc R . .
C28 C 0.1268(2) 0.3096(3) 0.2152(2) 0.0750(11) Uani 1 1 d . . .
H28A H 0.0750 0.3385 0.2170 0.113 Uiso 1 1 calc R . .
H28B H 0.1744 0.3564 0.2467 0.113 Uiso 1 1 calc R . .
H28C H 0.1358 0.2300 0.2319 0.113 Uiso 1 1 calc R . .
C29 C 0.4872(4) 0.5812(3) 0.5440(2) 0.0834(13) Uani 1 1 d . . .
H29A H 0.4786 0.6373 0.5742 0.100 Uiso 1 1 calc R . .
C30 C 0.4217(3) 0.5120(4) 0.5014(2) 0.0844(12) Uani 1 1 d . . .
H30A H 0.3680 0.5200 0.5023 0.101 Uiso 1 1 calc R . .
C31 C 0.4345(3) 0.4304(4) 0.4570(2) 0.0825(13) Uani 1 1 d . . .
H31A H 0.3895 0.3826 0.4274 0.099 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 N2 2.011(2) . ?
Ti1 N1 2.017(2) . ?
Ti1 Cl1 2.3806(12) . ?
Ti1 C3 2.409(3) . ?
Ti1 C2 2.402(3) . ?
Ti1 C1 2.425(3) . ?
Ti1 C4 2.447(3) . ?
Ti1 C5 2.444(3) . ?
Ti1 Ti2 2.6612(10) . ?
Ti2 N1 2.013(2) . ?
Ti2 N2 2.024(2) . ?
Ti2 Cl2 2.3832(14) . ?
Ti2 C8 2.401(3) . ?
Ti2 C7 2.401(3) . ?
Ti2 C9 2.430(3) . ?
Ti2 C6 2.427(3) . ?
Ti2 C10 2.438(3) . ?
P1 N1 1.617(2) . ?
P1 C14 1.846(3) . ?
P1 C11 1.843(3) . ?
P1 C17 1.856(3) . ?
P2 N2 1.612(2) . ?
P2 C23 1.841(3) . ?
P2 C26 1.842(3) . ?
P2 C20 1.840(4) . ?
C1 C5 1.386(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.388(5) . ?
C6 C10 1.402(4) . ?
C6 C7 1.390(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.386(5) . ?
C11 C13 1.540(4) . ?
C11 C12 1.538(4) . ?
C14 C16 1.528(4) . ?
C14 C15 1.548(4) . ?
C17 C19 1.523(4) . ?
C17 C18 1.542(4) . ?
C20 C21 1.489(5) . ?
C20 C22 1.536(5) . ?
C23 C24 1.541(5) . ?
C23 C25 1.553(4) . ?
C26 C27 1.552(4) . ?
C26 C28 1.540(5) . ?
C29 C30 1.350(6) . ?
C29 C31 1.352(6) 3_666 ?
C30 C31 1.360(6) . ?
C31 C29 1.352(6) 3_666 ?
