#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323994.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_4323994
loop_
_publ_author_name
'Linfeng Chen'
'F. Albert Cotton'
'Kim R. Dunbar'
'Xuejun Feng'
'Robert A. Heintz'
'Calvin Uzelmeir'
_publ_section_title
;
 Preparation, Molecular and Electronic Structures, and Magnetic Properties
 of Face-Sharing Bioctahedral Titanium(III) Compounds:
 [PPh4][Ti2(μ-Cl)3Cl4(PR3)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7358
_journal_page_last               7363
_journal_paper_doi               10.1021/ic960636k
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source
;
reduction of TiCl4 with HSnBu3 followed by addition of [PPh4]Cl and then PMe2Ph
;
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'C24 H20 P 1+,C16 H22 Cl7 Ti2 1-,C H2 Cl2'
_chemical_formula_structural
;
[(C6 H5)4 P] [Ti2 Cl7 (P (C6 H5) (C H3)2] C H2 Cl2
;
_chemical_formula_sum            'C41 H44 Cl9 P3 Ti2'
_chemical_formula_weight         1044.52
_chemical_name_systematic
; 
 (tetraphenylphosphonium) tetrachloro-tri-μ-chloro-
 bis(dimethylphenylphosphine)-dititanium 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.69(2)
_cell_angle_beta                 109.70(1)
_cell_angle_gamma                95.08(2)
_cell_formula_units_Z            2
_cell_length_a                   11.635(4)
_cell_length_b                   19.544(3)
_cell_length_c                   11.480(3)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     2382.6(11)
_computing_cell_refinement       Madnes
_computing_data_collection       'MicroVax 3900'
_computing_data_reduction        absurd
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'frame data from omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16789
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         -0.038
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+5.0194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1363
_refine_ls_wR_factor_obs         0.1202
_reflns_number_observed          6728
_reflns_number_total             7853
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960636k_1.cif
_cod_data_source_block           '[Ph4P][Ti2Cl7(PMe2Ph)2].CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+5.0194P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+5.0194P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2383(1)
_cod_database_code               4323994
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.26791(6) 0.27982(3) -0.41232(6) 0.0231(2) Uani 1 d . .
Ti2 Ti 0.00295(6) 0.23737(3) -0.56695(6) 0.0241(2) Uani 1 d . .
Cl1 Cl 0.38411(9) 0.38244(5) -0.41133(10) 0.0359(2) Uani 1 d . .
Cl2 Cl 0.35959(9) 0.27809(5) -0.19700(8) 0.0325(2) Uani 1 d . .
Cl3 Cl -0.15272(9) 0.19806(6) -0.49648(9) 0.0381(2) Uani 1 d . .
Cl4 Cl -0.11326(9) 0.30140(5) -0.70378(9) 0.0347(2) Uani 1 d . .
Cl5 Cl 0.09952(8) 0.33898(4) -0.38849(8) 0.0270(2) Uani 1 d . .
Cl6 Cl 0.17229(8) 0.25454(5) -0.64654(8) 0.0287(2) Uani 1 d . .
Cl7 Cl 0.14077(8) 0.16524(4) -0.44775(8) 0.0293(2) Uani 1 d . .
P1 P 0.44598(9) 0.21362(5) -0.43947(10) 0.0295(2) Uani 1 d . .
C11 C 0.5962(4) 0.2699(3) -0.3672(6) 0.0487(11) Uani 1 d . .
H11A H 0.6011(36) 0.2867(21) -0.2891(41) 0.023(10) Uiso 1 d . .
H11B H 0.6627(53) 0.2397(29) -0.3725(51) 0.064(16) Uiso 1 d . .
H11C H 0.5904(40) 0.3120(24) -0.4093(42) 0.039(12) Uiso 1 d . .
C12 C 0.4364(5) 0.1801(3) -0.6023(5) 0.0467(11) Uani 1 d . .
H12A H 0.4257(45) 0.2145(27) -0.6468(48) 0.050(14) Uiso 1 d . .
H12B H 0.5063(51) 0.1621(28) -0.6017(48) 0.055(15) Uiso 1 d . .
H12C H 0.3476(50) 0.1424(28) -0.6527(50) 0.059(15) Uiso 1 d . .
C131 C 0.4647(4) 0.1364(2) -0.3711(4) 0.0351(9) Uani 1 d . .
C132 C 0.5474(4) 0.1405(3) -0.2501(5) 0.0472(11) Uani 1 d . .
H132 H 0.5951(42) 0.1849(24) -0.2029(42) 0.037(12) Uiso 1 d . .
C133 C 0.5577(5) 0.0788(4) -0.2023(6) 0.0596(15) Uani 1 d . .
H133 H 0.6025(49) 0.0917(27) -0.1213(53) 0.054(15) Uiso 1 d . .
C134 C 0.4857(5) 0.0162(3) -0.2734(6) 0.063(2) Uani 1 d . .
H134 H 0.4898(56) -0.0244(34) -0.2437(59) 0.079(19) Uiso 1 d . .
C135 C 0.4026(6) 0.0116(3) -0.3922(6) 0.0593(14) Uani 1 d . .
H135 H 0.3471(48) -0.0372(29) -0.4448(49) 0.058(15) Uiso 1 d . .
C136 C 0.3918(5) 0.0714(2) -0.4417(5) 0.0479(11) Uani 1 d . .
H136 H 0.3398(48) 0.0685(27) -0.5203(51) 0.053(15) Uiso 1 d . .
P2 P -0.08523(10) 0.12858(5) 0.23993(9) 0.0337(2) Uani 1 d . .
C21 C -0.0903(7) 0.1502(3) 0.0906(4) 0.0566(15) Uani 1 d . .
H21A H -0.1507(61) 0.1764(35) -0.9214(61) 0.082(21) Uiso 1 d . .
H21B H -0.1117(47) 0.1082(28) -0.9763(51) 0.056(14) Uiso 1 d . .
H21C H -0.0023(55) 0.1787(30) -0.8912(54) 0.067(17) Uiso 1 d . .
C22 C -0.2444(5) 0.0892(3) 0.2047(6) 0.0575(14) Uani 1 d . .
H22A H -0.2772(64) 0.0515(38) -0.8770(69) 0.097(22) Uiso 1 d . .
H22B H -0.2884(44) 0.1267(26) -0.8099(44) 0.043(13) Uiso 1 d . .
H22C H -0.2424(40) 0.0721(23) -0.7241(45) 0.034(12) Uiso 1 d . .
C231 C 0.0005(4) 0.0552(2) 0.2515(4) 0.0347(9) Uani 1 d . .
C232 C -0.0155(5) 0.0074(2) 0.3227(4) 0.0430(10) Uani 1 d . .
H232 H -0.0734(37) 0.0115(20) 0.3637(38) 0.025(10) Uiso 1 d . .
C233 C 0.0575(5) -0.0454(2) 0.3389(5) 0.0535(13) Uani 1 d . .
H233 H 0.0428(45) -0.0786(27) 0.3842(47) 0.052(14) Uiso 1 d . .
C234 C 0.1465(5) -0.0505(2) 0.2863(5) 0.0565(14) Uani 1 d . .
H234 H 0.2029(62) -0.0859(36) 0.2930(63) 0.094(22) Uiso 1 d . .
C235 C 0.1645(6) -0.0029(3) 0.2166(5) 0.0571(13) Uani 1 d . .
H235 H 0.2271(56) -0.0057(31) 0.1807(57) 0.073(18) Uiso 1 d . .
C236 C 0.0917(5) 0.0495(2) 0.1990(4) 0.0460(11) Uani 1 d . .
H236 H 0.1065(49) 0.0816(29) 0.1553(52) 0.061(16) Uiso 1 d . .
P3 P 0.22831(8) 0.42844(5) 0.12515(8) 0.0233(2) Uani 1 d . .
C31 C 0.0992(3) 0.3609(2) 0.0264(3) 0.0255(7) Uani 1 d . .
C32 C 0.1067(4) 0.3180(2) -0.0821(3) 0.0284(8) Uani 1 d . .
H32 H 0.1749(36) 0.3255(19) -0.0970(33) 0.016(9) Uiso 1 d . .
C33 C 0.0064(4) 0.2670(2) -0.1616(4) 0.0349(9) Uani 1 d . .
H33 H 0.0164(49) 0.2386(28) -0.2293(52) 0.059(15) Uiso 1 d . .
C34 C -0.0999(4) 0.2597(2) -0.1346(4) 0.0380(10) Uani 1 d . .
H34 H -0.1674(38) 0.2242(22) -0.1874(39) 0.029(10) Uiso 1 d . .
C35 C -0.1086(4) 0.3036(2) -0.0292(4) 0.0364(9) Uani 1 d . .
H35 H -0.1786(45) 0.2981(24) -0.0109(44) 0.044(13) Uiso 1 d . .
C36 C -0.0087(4) 0.3536(2) 0.0523(4) 0.0314(8) Uani 1 d . .
H36 H -0.0164(47) 0.3828(27) 0.1224(50) 0.056(15) Uiso 1 d . .
C41 C 0.1895(3) 0.4808(2) 0.2480(3) 0.0235(7) Uani 1 d . .
C42 C 0.1762(3) 0.5511(2) 0.2511(4) 0.0265(8) Uani 1 d . .
H42 H 0.1847(47) 0.5722(27) 0.1864(50) 0.060(15) Uiso 1 d . .
C43 C 0.1454(3) 0.5893(2) 0.3469(4) 0.0297(8) Uani 1 d . .
H43 H 0.1345(42) 0.6332(26) 0.3477(43) 0.042(12) Uiso 1 d . .
C44 C 0.1266(4) 0.5577(2) 0.4395(4) 0.0314(8) Uani 1 d . .
H44 H 0.1112(43) 0.5829(25) 0.5075(47) 0.046(13) Uiso 1 d . .
C45 C 0.1397(4) 0.4879(2) 0.4364(4) 0.0308(8) Uani 1 d . .
H45 H 0.1286(36) 0.4676(21) 0.4992(39) 0.028(10) Uiso 1 d . .
C46 C 0.1725(4) 0.4494(2) 0.3425(4) 0.0297(8) Uani 1 d . .
H46 H 0.1841(34) 0.4071(22) 0.3417(35) 0.021(9) Uiso 1 d . .
C51 C 0.3634(3) 0.3918(2) 0.2018(3) 0.0258(7) Uani 1 d . .
C52 C 0.3837(4) 0.3265(2) 0.1466(4) 0.0333(9) Uani 1 d . .
H52 H 0.3276(39) 0.3019(22) 0.0640(42) 0.034(11) Uiso 1 d . .
C53 C 0.4914(4) 0.3018(2) 0.2075(4) 0.0401(10) Uani 1 d . .
H53 H 0.4980(37) 0.2581(23) 0.1696(38) 0.030(10) Uiso 1 d . .
C54 C 0.5766(4) 0.3404(2) 0.3218(4) 0.0369(9) Uani 1 d . .
H54 H 0.6406(44) 0.3269(23) 0.3606(44) 0.038(12) Uiso 1 d . .
C55 C 0.5557(4) 0.4046(3) 0.3769(4) 0.0405(10) Uani 1 d . .
H55 H 0.6135(43) 0.4323(24) 0.4521(45) 0.040(12) Uiso 1 d . .
C56 C 0.4490(4) 0.4304(2) 0.3169(4) 0.0334(9) Uani 1 d . .
H56 H 0.4349(39) 0.4731(23) 0.3512(40) 0.033(11) Uiso 1 d . .
C61 C 0.2623(3) 0.4832(2) 0.0270(3) 0.0264(8) Uani 1 d . .
C62 C 0.1739(4) 0.4838(2) -0.0891(4) 0.0337(9) Uani 1 d . .
H62 H 0.1056(41) 0.4509(23) -0.1149(39) 0.033(11) Uiso 1 d . .
C63 C 0.1972(5) 0.5287(2) -0.1615(4) 0.0440(10) Uani 1 d . .
H63 H 0.1402(44) 0.5251(24) -0.2445(48) 0.046(13) Uiso 1 d . .
C64 C 0.3080(5) 0.5735(3) -0.1159(5) 0.0505(12) Uani 1 d . .
H64 H 0.3197(68) 0.5986(38) -0.1640(71) 0.103(25) Uiso 1 d . .
C65 C 0.3974(5) 0.5738(2) -0.0005(5) 0.0486(12) Uani 1 d . .
H65 H 0.4688(52) 0.6063(29) 0.0336(51) 0.064(16) Uiso 1 d . .
C66 C 0.3744(4) 0.5286(2) 0.0716(4) 0.0366(9) Uani 1 d . .
H66 H 0.4239(35) 0.5283(18) 0.1370(37) 0.014(9) Uiso 1 d . .
C1 C 0.3050(6) 0.1203(3) -0.0856(5) 0.0585(14) Uani 1 d . .
H1A H 0.2747(48) 0.0830(28) -0.1520(51) 0.053(15) Uiso 1 d . .
H1B H 0.3463(50) 0.1611(30) -0.1031(51) 0.062(15) Uiso 1 d . .
Cl11 Cl 0.4170(2) 0.09246(9) 0.03336(15) 0.0824(5) Uani 1 d . .
Cl12 Cl 0.1855(2) 0.14482(10) -0.0398(2) 0.0875(5) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ti1 Cl2 98.83(5) . . y
Cl1 Ti1 Cl5 93.46(4) . . y
Cl2 Ti1 Cl5 95.66(4) . . y
Cl1 Ti1 Cl7 171.23(4) . . y
Cl2 Ti1 Cl7 88.98(4) . . y
Cl5 Ti1 Cl7 89.72(4) . . y
Cl1 Ti1 Cl6 90.38(4) . . y
Cl2 Ti1 Cl6 167.86(4) . . y
Cl5 Ti1 Cl6 91.63(4) . . y
Cl7 Ti1 Cl6 81.35(4) . . y
Cl1 Ti1 P1 87.70(4) . . y
Cl2 Ti1 P1 84.49(4) . . y
Cl5 Ti1 P1 178.80(4) . . y
Cl7 Ti1 P1 89.09(4) . . y
Cl6 Ti1 P1 88.02(4) . . y
Cl1 Ti1 Ti2 123.16(4) . . y
Cl2 Ti1 Ti2 125.43(4) . . y
Cl5 Ti1 Ti2 52.97(3) . . y
Cl7 Ti1 Ti2 53.38(3) . . y
Cl6 Ti1 Ti2 53.14(3) . . y
P1 Ti1 Ti2 126.02(4) . . y
Cl4 Ti2 Cl3 97.09(5) . . y
Cl4 Ti2 Cl5 95.10(4) . . y
Cl3 Ti2 Cl5 95.72(5) . . y
Cl4 Ti2 Cl6 90.50(4) . . y
Cl3 Ti2 Cl6 168.86(4) . . y
Cl5 Ti2 Cl6 91.70(4) . . y
Cl4 Ti2 Cl7 170.97(4) . . y
Cl3 Ti2 Cl7 90.27(4) . . y
Cl5 Ti2 Cl7 89.34(4) . . y
Cl6 Ti2 Cl7 81.50(4) . . y
Cl4 Ti2 P2 86.15(4) . 1_554 y
Cl3 Ti2 P2 87.97(5) . 1_554 y
Cl5 Ti2 P2 175.92(4) . 1_554 y
Cl6 Ti2 P2 84.40(4) . 1_554 y
Cl7 Ti2 P2 88.90(4) . 1_554 y
Cl4 Ti2 Ti1 124.46(4) . . y
Cl3 Ti2 Ti1 126.17(4) . . y
Cl5 Ti2 Ti1 52.64(3) . . y
Cl6 Ti2 Ti1 53.56(3) . . y
Cl7 Ti2 Ti1 53.19(3) . . y
P2 Ti2 Ti1 123.57(4) 1_554 . y
Ti1 Cl5 Ti2 74.38(4) . . y
Ti2 Cl6 Ti1 73.30(4) . . y
Ti1 Cl7 Ti2 73.43(4) . . y
C11 P1 C131 105.2(2) . . ?
C11 P1 C12 102.9(3) . . ?
C131 P1 C12 103.3(2) . . ?
C11 P1 Ti1 112.4(2) . . ?
C131 P1 Ti1 115.34(13) . . ?
C12 P1 Ti1 116.3(2) . . ?
C132 C131 C136 118.8(4) . . ?
C132 C131 P1 121.8(4) . . ?
C136 C131 P1 119.4(3) . . ?
C131 C132 C133 119.2(5) . . ?
C134 C133 C132 120.7(5) . . ?
C133 C134 C135 120.7(5) . . ?
C134 C135 C136 119.6(5) . . ?
C135 C136 C131 121.0(5) . . ?
C231 P2 C22 104.6(2) . . ?
C231 P2 C21 104.4(2) . . ?
C22 P2 C21 103.0(3) . . ?
C231 P2 Ti2 115.50(13) . 1_556 ?
C22 P2 Ti2 115.1(2) . 1_556 ?
C21 P2 Ti2 112.9(2) . 1_556 ?
C236 C231 C232 118.4(4) . . ?
C236 C231 P2 120.5(3) . . ?
C232 C231 P2 120.8(3) . . ?
C231 C232 C233 120.3(5) . . ?
C234 C233 C232 120.5(5) . . ?
C233 C234 C235 119.8(5) . . ?
C234 C235 C236 120.1(6) . . ?
C235 C236 C231 120.8(5) . . ?
C41 P3 C31 109.7(2) . . ?
C41 P3 C61 109.7(2) . . ?
C31 P3 C61 108.2(2) . . ?
C41 P3 C51 107.4(2) . . ?
C31 P3 C51 112.0(2) . . ?
C61 P3 C51 109.9(2) . . ?
C36 C31 C32 120.2(3) . . ?
C36 C31 P3 121.1(3) . . ?
C32 C31 P3 118.7(3) . . ?
C33 C32 C31 119.4(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 120.5(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C31 119.6(4) . . ?
C42 C41 C46 119.9(3) . . ?
C42 C41 P3 121.6(3) . . ?
C46 C41 P3 118.5(3) . . ?
C43 C42 C41 119.6(4) . . ?
C42 C43 C44 120.4(4) . . ?
C45 C44 C43 120.0(4) . . ?
C46 C45 C44 120.2(4) . . ?
C45 C46 C41 119.8(4) . . ?
C56 C51 C52 119.8(4) . . ?
C56 C51 P3 118.8(3) . . ?
C52 C51 P3 121.4(3) . . ?
C53 C52 C51 119.1(4) . . ?
C54 C53 C52 121.0(4) . . ?
C53 C54 C55 119.8(4) . . ?
C54 C55 C56 120.0(4) . . ?
C51 C56 C55 120.2(4) . . ?
C62 C61 C66 119.7(4) . . ?
C62 C61 P3 120.3(3) . . ?
C66 C61 P3 119.9(3) . . ?
C63 C62 C61 120.5(4) . . ?
C64 C63 C62 119.2(4) . . ?
C63 C64 C65 121.2(4) . . ?
C64 C65 C66 119.5(4) . . ?
C65 C66 C61 119.8(4) . . ?
Cl12 C1 Cl11 112.2(3) . . ?
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 Cl1 2.313(1) . y
Ti1 Cl2 2.347(1) . y
Ti1 Cl5 2.428(1) . y
Ti1 Cl7 2.457(1) . y
Ti1 Cl6 2.471(1) . y
Ti1 P1 2.612(1) . y
Ti1 Ti2 2.942(1) . y
Ti2 Cl4 2.336(1) . y
Ti2 Cl3 2.345(1) . y
Ti2 Cl5 2.439(1) . y
Ti2 Cl6 2.457(1) . y
Ti2 Cl7 2.463(1) . y
Ti2 P2 2.611(1) 1_554 y
P1 C11 1.815(5) . ?
P1 C131 1.823(4) . ?
P1 C12 1.824(5) . ?
C131 C132 1.380(6) . ?
C131 C136 1.398(7) . ?
C132 C133 1.414(7) . ?
C133 C134 1.361(9) . ?
C134 C135 1.362(8) . ?
C135 C136 1.389(7) . ?
P2 C231 1.817(4) . ?
P2 C22 1.820(5) . ?
P2 C21 1.823(5) . ?
P2 Ti2 2.6115(14) 1_556 ?
C231 C236 1.389(7) . ?
C231 C232 1.390(6) . ?
C232 C233 1.394(7) . ?
C233 C234 1.366(8) . ?
C234 C235 1.380(8) . ?
C235 C236 1.386(7) . ?
P3 C41 1.793(4) . ?
P3 C31 1.797(4) . ?
P3 C61 1.801(4) . ?
P3 C51 1.804(4) . ?
C31 C36 1.385(5) . ?
C31 C32 1.401(5) . ?
C32 C33 1.388(6) . ?
C33 C34 1.375(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.382(6) . ?
C41 C42 1.391(5) . ?
C41 C46 1.401(5) . ?
C42 C43 1.379(6) . ?
C43 C44 1.391(6) . ?
C44 C45 1.381(6) . ?
C45 C46 1.378(6) . ?
C51 C56 1.385(5) . ?
C51 C52 1.394(5) . ?
C52 C53 1.391(6) . ?
C53 C54 1.377(6) . ?
C54 C55 1.378(6) . ?
C55 C56 1.391(6) . ?
C61 C62 1.385(5) . ?
C61 C66 1.388(6) . ?
C62 C63 1.383(6) . ?
C63 C64 1.371(7) . ?
C64 C65 1.380(7) . ?
C65 C66 1.384(6) . ?
C1 Cl12 1.719(7) . ?
C1 Cl11 1.750(5) . ?
