#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323995.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_4323995
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 PEt3
;
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
C24 H20 P 1+,C12 H30 Cl7 Ti2 1-,2(C H2 Cl2)
;
_chemical_formula_structural     (Ph4P)[Ti2Cl7(PEt3)2].2CH2Cl2
_chemical_formula_sum            'C38 H54 Cl11 P3 Ti2'
_chemical_formula_weight         1089.47
_chemical_name_systematic
; 
 (tetraphenylphosphonium) [tetrachloro-tri-μ-chloro-bis(triethylphosphine)-
 dititanium bis(dichloromethane solvate)
;
_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                91.44(1)
_cell_angle_beta                 113.27(1)
_cell_angle_gamma                104.27(2)
_cell_formula_units_Z            2
_cell_length_a                   12.461(1)
_cell_length_b                   20.301(8)
_cell_length_c                   11.507(5)
_cell_measurement_reflns_used    240
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     2567.0(16)
_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      213(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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8586
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomboidal
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0623P)²+10.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1621
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          4767
_reflns_number_total             5654
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960636k_2.cif
_cod_data_source_block           '[Ph4P][Ti2Cl7(PEt3)2].2CH2Cl2'
_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^)+(0.0623P)^2^+10.3099P] 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^)+(0.0623P)^2^+10.3099P] 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        2567(2)
_cod_database_code               4323995
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 0.57406(9) 0.77926(6) 0.26012(9) 0.0351(3) Uani 1 d . .
Ti2 Ti 0.81494(9) 0.75018(5) 0.41137(9) 0.0328(3) Uani 1 d . .
Cl1 Cl 0.5297(2) 0.87585(9) 0.3166(2) 0.0525(4) Uani 1 d . .
Cl2 Cl 0.48727(14) 0.77296(9) 0.03773(13) 0.0482(4) Uani 1 d . .
Cl3 Cl 0.96524(14) 0.82172(8) 0.59178(13) 0.0457(4) Uani 1 d . .
Cl4 Cl 0.94176(14) 0.72417(9) 0.32179(14) 0.0474(4) Uani 1 d . .
Cl5 Cl 0.77781(12) 0.84501(8) 0.28731(13) 0.0371(4) Uani 1 d . .
Cl6 Cl 0.63538(14) 0.67299(8) 0.23466(13) 0.0441(4) Uani 1 d . .
Cl7 Cl 0.65851(13) 0.75959(9) 0.48609(13) 0.0427(4) Uani 1 d . .
P1 P 0.3586(2) 0.70745(11) 0.2360(2) 0.0585(6) Uani 1 d D .
C11A C 0.2418(26) 0.7551(17) 0.1883(26) 0.120(11) Uiso 0.42(2) d PD 1
H11A H 0.1661(26) 0.7239(17) 0.1816(26) 0.145 Uiso 0.42(2) calc PR 1
H11B H 0.2661(26) 0.7915(17) 0.2575(26) 0.145 Uiso 0.42(2) calc PR 1
C12A C 0.2157(19) 0.7862(11) 0.0692(18) 0.070(7) Uiso 0.42(2) d PD 1
H12A H 0.1422(81) 0.7997(74) 0.0469(81) 0.105 Uiso 0.42(2) calc PR 1
H12B H 0.2061(142) 0.7534(29) 0.0018(41) 0.105 Uiso 0.42(2) calc PR 1
H12C H 0.2819(69) 0.8258(49) 0.0815(51) 0.105 Uiso 0.42(2) calc PR 1
C11B C 0.2300(13) 0.7282(7) 0.1106(13) 0.072(5) Uiso 0.58(2) d PD 2
H11C H 0.2433(13) 0.7330(7) 0.0333(13) 0.087 Uiso 0.58(2) calc PR 2
H11D H 0.1551(13) 0.6924(7) 0.0910(13) 0.087 Uiso 0.58(2) calc PR 2
C12B C 0.2232(20) 0.7956(9) 0.1636(20) 0.107(7) Uiso 0.58(2) d PD 2
H12D H 0.1672(101) 0.8132(39) 0.0966(40) 0.160 Uiso 0.58(2) calc PR 2
H12E H 0.3024(32) 0.8280(25) 0.1970(127) 0.160 Uiso 0.58(2) calc PR 2
H12F H 0.1959(132) 0.7881(17) 0.2306(100) 0.160 Uiso 0.58(2) calc PR 2
C13 C 0.3441(8) 0.7048(5) 0.3863(9) 0.077(3) Uani 1 d . .
H13A H 0.4035(8) 0.6836(5) 0.4419(9) 0.092 Uiso 1 calc R .
H13B H 0.3651(8) 0.7516(5) 0.4258(9) 0.092 Uiso 1 calc R .
C14 C 0.2182(9) 0.6664(6) 0.3803(12) 0.108(4) Uani 1 d . .
H14A H 0.2244(19) 0.6614(39) 0.4653(13) 0.162 Uiso 1 calc R .
H14B H 0.1906(35) 0.6219(17) 0.3312(69) 0.162 Uiso 1 calc R .
H14C H 0.1613(21) 0.6921(22) 0.3408(74) 0.162 Uiso 1 calc R .
C15A C 0.2723(26) 0.6319(11) 0.1244(24) 0.109(10) Uiso 0.44(3) d PD 1
H15A H 0.1869(26) 0.6201(11) 0.1086(24) 0.131 Uiso 0.44(3) calc PR 1
H15B H 0.2804(26) 0.6355(11) 0.0442(24) 0.131 Uiso 0.44(3) calc PR 1
C16A C 0.3341(26) 0.5827(15) 0.1976(27) 0.097(10) Uiso 0.44(3) d PD 1
H16A H 0.3537(144) 0.5557(64) 0.1431(53) 0.145 Uiso 0.44(3) calc PR 1
H16B H 0.2810(66) 0.5529(59) 0.2281(144) 0.145 Uiso 0.44(3) calc PR 1
H16C H 0.4074(86) 0.6075(15) 0.2688(98) 0.145 Uiso 0.44(3) calc PR 1
C15B C 0.3191(17) 0.6138(8) 0.1789(16) 0.068(6) Uiso 0.56(3) d PD 2
H15C H 0.2320(17) 0.5943(8) 0.1488(16) 0.082 Uiso 0.56(3) calc PR 2
H15D H 0.3400(17) 0.6088(8) 0.1070(16) 0.082 Uiso 0.56(3) calc PR 2
C16B C 0.3850(23) 0.5724(12) 0.2830(25) 0.130(10) Uiso 0.56(3) d PD 2
H16D H 0.3795(152) 0.5289(43) 0.2430(29) 0.194 Uiso 0.56(3) calc PR 2
H16E H 0.3470(114) 0.5651(85) 0.3415(108) 0.194 Uiso 0.56(3) calc PR 2
H16F H 0.4689(47) 0.5976(47) 0.3286(126) 0.194 Uiso 0.56(3) calc PR 2
P2 P 0.8454(2) 0.64384(9) 0.5359(2) 0.0524(5) Uani 1 d D .
C21 C 0.8171(11) 0.5686(4) 0.4345(9) 0.085(3) Uani 1 d . .
H21A H 0.7357(11) 0.5599(4) 0.3677(9) 0.102 Uiso 1 calc R .
H21B H 0.8730(11) 0.5786(4) 0.3937(9) 0.102 Uiso 1 calc R .
C22 C 0.8270(13) 0.5010(5) 0.4921(12) 0.122(5) Uani 1 d . .
H22A H 0.8257(93) 0.4677(18) 0.4305(37) 0.182 Uiso 1 calc R .
H22B H 0.7597(50) 0.4838(27) 0.5143(88) 0.182 Uiso 1 calc R .
H22C H 0.9018(44) 0.5098(12) 0.5673(57) 0.182 Uiso 1 calc R .
C23A C 0.9812(9) 0.6575(7) 0.6824(10) 0.058(4) Uiso 0.64(2) d PD 1
H23A H 0.9888(9) 0.6965(7) 0.7383(10) 0.069 Uiso 0.64(2) calc PR 1
H23B H 0.9760(9) 0.6174(7) 0.7262(10) 0.069 Uiso 0.64(2) calc PR 1
C24A C 1.0920(11) 0.6706(7) 0.6505(12) 0.062(4) Uiso 0.64(2) d PD 1
H24A H 1.1639(15) 0.6752(47) 0.7274(18) 0.094 Uiso 0.64(2) calc PR 1
H24B H 1.0997(48) 0.7120(25) 0.6124(79) 0.094 Uiso 0.64(2) calc PR 1
H24C H 1.0821(39) 0.6328(22) 0.5918(68) 0.094 Uiso 0.64(2) calc PR 1
C23B C 1.0105(15) 0.6428(13) 0.6007(20) 0.079(8) Uiso 0.36(2) d PD 2
H23C H 1.0135(15) 0.5959(13) 0.6106(20) 0.095 Uiso 0.36(2) calc PR 2
H23D H 1.0419(15) 0.6572(13) 0.5377(20) 0.095 Uiso 0.36(2) calc PR 2
C24B C 1.0950(25) 0.6882(14) 0.7284(23) 0.092(9) Uiso 0.36(2) d PD 2
H24D H 1.1765(46) 0.6852(88) 0.7519(103) 0.138 Uiso 0.36(2) calc PR 2
H24E H 1.0681(122) 0.6728(70) 0.7931(50) 0.138 Uiso 0.36(2) calc PR 2
H24F H 1.0933(149) 0.7349(22) 0.7203(62) 0.138 Uiso 0.36(2) calc PR 2
C25A C 0.8189(19) 0.6278(12) 0.6716(17) 0.080(7) Uiso 0.44(2) d PD 3
H25A H 0.8574(19) 0.5939(12) 0.7146(17) 0.096 Uiso 0.44(2) calc PR 3
H25B H 0.8470(19) 0.6694(12) 0.7311(17) 0.096 Uiso 0.44(2) calc PR 3
C26A C 0.6838(22) 0.6011(20) 0.6145(31) 0.127(12) Uiso 0.44(2) d PD 3
H26A H 0.6517(26) 0.6237(87) 0.6621(144) 0.191 Uiso 0.44(2) calc PR 3
H26B H 0.6610(22) 0.5526(27) 0.6172(206) 0.191 Uiso 0.44(2) calc PR 3
H26C H 0.6516(27) 0.6097(113) 0.5274(78) 0.191 Uiso 0.44(2) calc PR 3
C25B C 0.7337(13) 0.6131(9) 0.6099(13) 0.062(5) Uiso 0.56(2) d PD 4
H25C H 0.7606(13) 0.5797(9) 0.6650(13) 0.075 Uiso 0.56(2) calc PR 4
H25D H 0.7369(13) 0.6519(9) 0.6635(13) 0.075 Uiso 0.56(2) calc PR 4
C26B C 0.6018(13) 0.5810(8) 0.5174(14) 0.074(5) Uiso 0.56(2) d PD 4
H26D H 0.5521(19) 0.5715(52) 0.5643(17) 0.111 Uiso 0.56(2) calc PR 4
H26E H 0.5952(20) 0.5391(30) 0.4712(76) 0.111 Uiso 0.56(2) calc PR 4
H26F H 0.5749(34) 0.6123(25) 0.4585(69) 0.111 Uiso 0.56(2) calc PR 4
P3 P 0.29011(13) 0.06639(8) 0.18231(13) 0.0314(4) Uani 1 d . .
C31 C 0.4485(5) 0.1014(3) 0.2868(5) 0.0323(14) Uani 1 d . .
C32 C 0.5050(6) 0.0685(4) 0.3860(6) 0.056(2) Uani 1 d . .
H32 H 0.4601(6) 0.0291(4) 0.4031(6) 0.067 Uiso 1 calc R .
C33 C 0.6298(6) 0.0938(4) 0.4615(7) 0.059(2) Uani 1 d . .
H33 H 0.6675(6) 0.0712(4) 0.5285(7) 0.071 Uiso 1 calc R .
C34 C 0.6962(6) 0.1513(4) 0.4377(6) 0.046(2) Uani 1 d . .
H34 H 0.7792(6) 0.1681(4) 0.4881(6) 0.055 Uiso 1 calc R .
C35 C 0.6397(6) 0.1845(4) 0.3382(7) 0.061(2) Uani 1 d . .
H35 H 0.6852(6) 0.2236(4) 0.3211(7) 0.074 Uiso 1 calc R .
C36 C 0.5168(6) 0.1605(4) 0.2639(6) 0.054(2) Uani 1 d . .
H36 H 0.4794(6) 0.1839(4) 0.1981(6) 0.065 Uiso 1 calc R .
C41 C 0.2126(5) 0.0172(3) 0.2679(5) 0.0357(15) Uani 1 d . .
C42 C 0.2263(6) 0.0467(3) 0.3843(5) 0.042(2) Uani 1 d . .
H42 H 0.2792(6) 0.0903(3) 0.4198(5) 0.050 Uiso 1 calc R .
C43 C 0.1607(6) 0.0111(4) 0.4485(6) 0.050(2) Uani 1 d . .
H43 H 0.1677(6) 0.0313(4) 0.5255(6) 0.060 Uiso 1 calc R .
C44 C 0.0853(6) -0.0545(4) 0.3964(6) 0.049(2) Uani 1 d . .
H44 H 0.0426(6) -0.0787(4) 0.4396(6) 0.059 Uiso 1 calc R .
C45 C 0.0728(6) -0.0842(4) 0.2819(6) 0.048(2) Uani 1 d . .
H45 H 0.0213(6) -0.1282(4) 0.2478(6) 0.058 Uiso 1 calc R .
C46 C 0.1367(5) -0.0489(3) 0.2161(5) 0.039(2) Uani 1 d . .
H46 H 0.1286(5) -0.0692(3) 0.1387(5) 0.047 Uiso 1 calc R .
C51 C 0.2209(5) 0.1331(3) 0.1233(5) 0.0341(15) Uani 1 d . .
C52 C 0.2488(5) 0.1693(3) 0.0336(5) 0.039(2) Uani 1 d . .
H52 H 0.3027(5) 0.1586(3) 0.0038(5) 0.047 Uiso 1 calc R .
C53 C 0.1961(6) 0.2215(4) -0.0116(6) 0.046(2) Uani 1 d . .
H53 H 0.2165(6) 0.2465(4) -0.0700(6) 0.055 Uiso 1 calc R .
C54 C 0.1138(7) 0.2366(4) 0.0293(6) 0.054(2) Uani 1 d . .
H54 H 0.0760(7) 0.2702(4) -0.0039(6) 0.065 Uiso 1 calc R .
C55 C 0.0882(7) 0.2013(4) 0.1196(6) 0.056(2) Uani 1 d . .
H55 H 0.0357(7) 0.2130(4) 0.1504(6) 0.067 Uiso 1 calc R .
C56 C 0.1392(6) 0.1486(4) 0.1662(6) 0.048(2) Uani 1 d . .
H56 H 0.1189(6) 0.1241(4) 0.2253(6) 0.057 Uiso 1 calc R .
C61 C 0.2778(5) 0.0128(3) 0.0488(5) 0.0362(14) Uani 1 d . .
C62 C 0.1802(6) 0.0057(4) -0.0697(6) 0.052(2) Uani 1 d . .
H62 H 0.1226(6) 0.0294(4) -0.0803(6) 0.062 Uiso 1 calc R .
C63 C 0.1707(8) -0.0370(5) -0.1709(7) 0.069(2) Uani 1 d . .
H63 H 0.1077(8) -0.0406(5) -0.2508(7) 0.083 Uiso 1 calc R .
C64 C 0.2511(8) -0.0735(5) -0.1556(8) 0.071(2) Uani 1 d . .
H64 H 0.2411(8) -0.1031(5) -0.2245(8) 0.085 Uiso 1 calc R .
C65 C 0.3487(7) -0.0676(5) -0.0388(8) 0.069(2) Uani 1 d . .
H65 H 0.4042(7) -0.0927(5) -0.0293(8) 0.083 Uiso 1 calc R .
C66 C 0.3620(7) -0.0238(4) 0.0639(7) 0.055(2) Uani 1 d . .
H66 H 0.4273(7) -0.0189(4) 0.1425(7) 0.066 Uiso 1 calc R .
C1 C 0.1478(16) 0.4396(7) -0.1095(12) 0.146(6) Uani 1 d . .
H1A H 0.2352(16) 0.4466(7) -0.0729(12) 0.175 Uiso 1 calc R .
H1B H 0.1112(16) 0.4000(7) -0.1751(12) 0.175 Uiso 1 calc R .
Cl11 Cl 0.0966(5) 0.4222(2) 0.0074(4) 0.168(2) Uani 1 d . .
Cl12 Cl 0.1167(7) 0.5090(3) -0.1782(4) 0.228(3) Uani 1 d . .
C2 C 0.4853(17) 0.3697(7) 0.1302(11) 0.153(7) Uani 1 d . .
H2A H 0.3995(17) 0.3465(7) 0.0829(11) 0.183 Uiso 1 calc R .
H2B H 0.5282(17) 0.3555(7) 0.0842(11) 0.183 Uiso 1 calc R .
Cl21 Cl 0.5041(5) 0.4541(2) 0.1303(4) 0.175(2) Uani 1 d . .
Cl22 Cl 0.5315(7) 0.3430(3) 0.2706(4) 0.218(3) 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 100.29(8) . . y
Cl1 Ti1 Cl5 92.51(7) . . y
Cl2 Ti1 Cl5 94.94(6) . . y
Cl1 Ti1 Cl7 90.62(7) . . y
Cl2 Ti1 Cl7 167.93(8) . . y
Cl5 Ti1 Cl7 89.68(6) . . y
Cl1 Ti1 Cl6 171.22(7) . . y
Cl2 Ti1 Cl6 88.47(7) . . y
Cl5 Ti1 Cl6 87.26(7) . . y
Cl7 Ti1 Cl6 80.60(6) . . y
Cl1 Ti1 P1 88.01(8) . . y
Cl2 Ti1 P1 86.27(6) . . y
Cl5 Ti1 P1 178.57(7) . . y
Cl7 Ti1 P1 88.98(6) . . y
Cl6 Ti1 P1 92.02(8) . . y
Cl1 Ti1 Ti2 121.78(6) . . y
Cl2 Ti1 Ti2 123.81(6) . . y
Cl5 Ti1 Ti2 51.84(4) . . y
Cl7 Ti1 Ti2 52.00(4) . . y
Cl6 Ti1 Ti2 52.00(5) . . y
P1 Ti1 Ti2 126.80(6) . . y
Cl3 Ti2 Cl4 97.80(7) . . y
Cl3 Ti2 Cl5 93.73(7) . . y
Cl4 Ti2 Cl5 93.51(6) . . y
Cl3 Ti2 Cl7 90.57(7) . . y
Cl4 Ti2 Cl7 170.73(7) . . y
Cl5 Ti2 Cl7 89.88(6) . . y
Cl3 Ti2 Cl6 171.86(7) . . y
Cl4 Ti2 Cl6 90.03(7) . . y
Cl5 Ti2 Cl6 87.99(6) . . y
Cl7 Ti2 Cl6 81.47(6) . . y
Cl3 Ti2 P2 89.07(7) . . y
Cl4 Ti2 P2 86.52(7) . . y
Cl5 Ti2 P2 177.17(7) . . y
Cl7 Ti2 P2 89.67(7) . . y
Cl6 Ti2 P2 89.18(7) . . y
Cl3 Ti2 Ti1 122.72(7) . . y
Cl4 Ti2 Ti1 124.46(6) . . y
Cl5 Ti2 Ti1 51.80(4) . . y
Cl7 Ti2 Ti1 52.31(5) . . y
Cl6 Ti2 Ti1 53.01(5) . . y
P2 Ti2 Ti1 126.06(6) . . y
Ti1 Cl5 Ti2 76.35(5) . . y
Ti2 Cl6 Ti1 74.99(6) . . y
Ti2 Cl7 Ti1 75.69(5) . . y
C15A P1 C13 114.2(10) . . ?
C13 P1 C11B 112.3(6) . . ?
C15A P1 C11A 98.2(15) . . ?
C13 P1 C11A 86.6(8) . . ?
C13 P1 C15B 101.3(6) . . ?
C11B P1 C15B 98.8(7) . . ?
C15A P1 Ti1 123.0(10) . . ?
C13 P1 Ti1 113.1(3) . . ?
C11B P1 Ti1 115.0(5) . . ?
C11A P1 Ti1 114.4(10) . . ?
C15B P1 Ti1 114.7(6) . . ?
C12A C11A P1 118.9(17) . . ?
C12B C11B P1 105.9(12) . . ?
C14 C13 P1 116.6(7) . . ?
C16A C15A P1 98.7(17) . . ?
C16B C15B P1 113.9(13) . . ?
C25A P2 C21 113.8(8) . . ?
C21 P2 C23A 112.7(6) . . ?
C21 P2 C25B 100.9(6) . . ?
C21 P2 C23B 85.1(8) . . ?
C25A P2 Ti2 126.2(8) . . ?
C21 P2 Ti2 112.8(3) . . ?
C23A P2 Ti2 117.5(4) . . ?
C25B P2 Ti2 114.6(6) . . ?
C23B P2 Ti2 110.5(8) . . ?
C22 C21 P2 119.2(7) . . ?
C24A C23A P2 109.0(8) . . ?
C24B C23B P2 115.7(18) . . ?
C26A C25A P2 101.0(17) . . ?
C26B C25B P2 116.3(10) . . ?
C51 P3 C61 108.4(3) . . ?
C51 P3 C41 109.1(3) . . ?
C61 P3 C41 110.2(3) . . ?
C51 P3 C31 111.0(3) . . ?
C61 P3 C31 108.7(3) . . ?
C41 P3 C31 109.4(2) . . ?
C32 C31 C36 119.0(5) . . ?
C32 C31 P3 120.8(4) . . ?
C36 C31 P3 120.1(4) . . ?
C31 C32 C33 120.3(6) . . ?
C34 C33 C32 120.4(6) . . ?
C33 C34 C35 119.4(6) . . ?
C36 C35 C34 120.8(6) . . ?
C35 C36 C31 120.1(6) . . ?
C42 C41 C46 120.3(5) . . ?
C42 C41 P3 119.0(4) . . ?
C46 C41 P3 120.7(5) . . ?
C41 C42 C43 119.9(6) . . ?
C44 C43 C42 119.4(7) . . ?
C45 C44 C43 120.8(6) . . ?
C44 C45 C46 120.4(6) . . ?
C41 C46 C45 119.1(6) . . ?
C52 C51 C56 119.9(6) . . ?
C52 C51 P3 119.6(5) . . ?
C56 C51 P3 120.5(4) . . ?
C51 C52 C53 119.8(6) . . ?
C54 C53 C52 120.7(6) . . ?
C55 C54 C53 119.2(6) . . ?
C54 C55 C56 121.4(7) . . ?
C51 C56 C55 119.1(6) . . ?
C66 C61 C62 119.9(6) . . ?
C66 C61 P3 120.3(5) . . ?
C62 C61 P3 119.7(5) . . ?
C63 C62 C61 118.9(7) . . ?
C64 C63 C62 121.1(7) . . ?
C63 C64 C65 121.1(8) . . ?
C64 C65 C66 118.9(8) . . ?
C61 C66 C65 120.0(7) . . ?
Cl12 C1 Cl11 114.0(10) . . ?
Cl22 C2 Cl21 116.4(8) . . ?
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 2.308(2) . y
Ti1 Cl2 2.337(2) . y
Ti1 Cl5 2.451(2) . y
Ti1 Cl7 2.475(2) . y
Ti1 Cl6 2.506(2) . y
Ti1 P1 2.622(2) . y
Ti1 Ti2 3.031(2) . y
Ti2 Cl3 2.316(2) . y
Ti2 Cl4 2.347(2) . y
Ti2 Cl5 2.452(2) . y
Ti2 Cl7 2.465(2) . y
Ti2 Cl6 2.472(2) . y
Ti2 P2 2.643(2) . y
P1 C15A 1.78(2) . ?
P1 C13 1.808(8) . ?
P1 C11B 1.834(12) . ?
P1 C11A 1.86(2) . ?
P1 C15B 1.873(14) . ?
C11A C12A 1.47(2) . ?
C11B C12B 1.52(2) . ?
C13 C14 1.543(11) . ?
C15A C16A 1.49(2) . ?
C15B C16B 1.56(2) . ?
P2 C25A 1.742(14) . ?
P2 C21 1.771(9) . ?
P2 C23A 1.809(10) . ?
P2 C25B 1.894(13) . ?
P2 C23B 1.90(2) . ?
C21 C22 1.549(12) . ?
C23A C24A 1.529(14) . ?
C23B C24B 1.53(2) . ?
C25A C26A 1.49(2) . ?
C25B C26B 1.52(2) . ?
P3 C51 1.788(6) . ?
P3 C61 1.793(6) . ?
P3 C41 1.796(5) . ?
P3 C31 1.799(6) . ?
C31 C32 1.371(8) . ?
C31 C36 1.386(8) . ?
C32 C33 1.397(9) . ?
C33 C34 1.357(9) . ?
C34 C35 1.377(10) . ?
C35 C36 1.375(9) . ?
C41 C42 1.383(9) . ?
C41 C46 1.392(8) . ?
C42 C43 1.396(8) . ?
C43 C44 1.383(10) . ?
C44 C45 1.369(10) . ?
C45 C46 1.394(8) . ?
C51 C52 1.387(8) . ?
C51 C56 1.388(9) . ?
C52 C53 1.388(10) . ?
C53 C54 1.377(10) . ?
C54 C55 1.370(9) . ?
C55 C56 1.390(10) . ?
C61 C66 1.388(10) . ?
C61 C62 1.398(8) . ?
C62 C63 1.382(11) . ?
C63 C64 1.349(13) . ?
C64 C65 1.389(11) . ?
C65 C66 1.391(11) . ?
C1 Cl12 1.687(13) . ?
C1 Cl11 1.713(15) . ?
C2 Cl22 1.642(12) . ?
C2 Cl21 1.671(13) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135251
