#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322529.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_4322529
loop_
_publ_author_name
'Lena Kakaliou'
Scanlon
'Baixin Qian'
'Sung W. Baek'
'Milton R. Smith'
'Douglas H. Motry'
_publ_section_title
;
 Five- and Six-Coordinate Group 4 Compounds Stabilized by β-Ketiminate
 and Diketiminate Ligands: Syntheses and Comparisons between Solid-State
 and Solution Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5964
_journal_page_last               5977
_journal_paper_doi               10.1021/ic981364j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C32 H46 Cl4 N2 O3 Ti'
_chemical_formula_weight         696.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.260(3)
_cell_length_b                   16.724(3)
_cell_length_c                   27.774(6)
_cell_measurement_temperature    133(2)
_cell_volume                     7088(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18779
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.576
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_obs          0.0788
_refine_ls_shift/esd_max         2.985
_refine_ls_shift/esd_mean        0.100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+25.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1313
_refine_ls_wR_factor_obs         0.1083
_reflns_number_observed          3386
_reflns_number_total             6162
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981364j_02.cif
_cod_data_source_block           (TMPH)2TiCl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+25.7614P] 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^)+(0.0236P)^2^+25.7614P] 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        7087.9(25)
_cod_database_code               4322529
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'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.0000 0.44925(9) 0.2500 0.0337(4) Uani 1 d S .
Cl1 Cl 0.08949(9) 0.54907(9) 0.21650(5) 0.0416(4) Uani 1 d . .
Cl2 Cl -0.09066(10) 0.35223(9) 0.28259(6) 0.0516(4) Uani 1 d . .
O1 O 0.0732(2) 0.4538(2) 0.30623(12) 0.0352(9) Uani 1 d . .
C1 C 0.0171(4) 0.4247(4) 0.3840(2) 0.053(2) Uani 1 d . .
H1A H -0.0112(15) 0.3759(13) 0.3720(8) 0.080 Uiso 1 calc R .
H1B H -0.0256(12) 0.4685(10) 0.3842(10) 0.080 Uiso 1 calc R .
H1C H 0.0393(5) 0.4157(22) 0.4167(3) 0.080 Uiso 1 calc R .
C2 C 0.0919(3) 0.4464(3) 0.3517(2) 0.0349(13) Uani 1 d . .
C3 C 0.1744(3) 0.4584(3) 0.3692(2) 0.0351(14) Uani 1 d . .
H3 H 0.1841(3) 0.4478(3) 0.4025(2) 0.042 Uiso 1 calc R .
C4 C 0.2472(3) 0.4852(3) 0.3423(2) 0.0324(13) Uani 1 d . .
C5 C 0.3342(3) 0.4965(4) 0.3668(2) 0.050(2) Uani 1 d . .
H5A H 0.3751(7) 0.4553(12) 0.3558(9) 0.076 Uiso 1 calc R .
H5B H 0.3269(5) 0.4921(21) 0.4017(2) 0.076 Uiso 1 calc R .
H5C H 0.3575(11) 0.5495(8) 0.3589(10) 0.076 Uiso 1 calc R .
N1 N 0.2410(3) 0.5020(3) 0.2960(2) 0.0324(12) Uani 1 d . .
H1 H 0.1927(29) 0.4984(28) 0.2838(17) 0.020(15) Uiso 1 d . .
C6 C 0.3072(3) 0.5365(3) 0.2655(2) 0.0304(13) Uani 1 d . .
C7 C 0.3115(3) 0.6196(3) 0.2628(2) 0.0337(14) Uani 1 d . .
C7A C 0.2540(4) 0.6730(3) 0.2926(2) 0.048(2) Uani 1 d . .
H7A1 H 0.1925(4) 0.6650(15) 0.2833(9) 0.072 Uiso 1 calc R .
H7A2 H 0.2702(15) 0.7290(4) 0.2872(10) 0.072 Uiso 1 calc R .
H7A3 H 0.2618(17) 0.6600(14) 0.3268(2) 0.072 Uiso 1 calc R .
C8 C 0.3706(3) 0.6524(3) 0.2302(2) 0.0377(14) Uani 1 d . .
H8 H 0.3761(3) 0.7089(3) 0.2282(2) 0.045 Uiso 1 calc R .
C9 C 0.4218(3) 0.6048(3) 0.2006(2) 0.0341(14) Uani 1 d . .
C9A C 0.4800(3) 0.6433(4) 0.1636(2) 0.046(2) Uani 1 d . .
H9A1 H 0.5120(17) 0.6018(4) 0.1461(8) 0.068 Uiso 1 calc R .
H9A2 H 0.5219(15) 0.6790(15) 0.1797(2) 0.068 Uiso 1 calc R .
H9A3 H 0.4440(4) 0.6743(17) 0.1409(7) 0.068 Uiso 1 calc R .
C10 C 0.4156(3) 0.5225(3) 0.2054(2) 0.0372(14) Uani 1 d . .
H10 H 0.4512(3) 0.4894(3) 0.1858(2) 0.045 Uiso 1 calc R .
C11 C 0.3592(3) 0.4866(3) 0.2380(2) 0.0334(14) Uani 1 d . .
C11A C 0.3527(4) 0.3974(3) 0.2422(2) 0.049(2) Uani 1 d . .
H11A H 0.3705(21) 0.3809(4) 0.2747(4) 0.073 Uiso 1 calc R .
H11B H 0.3914(17) 0.3723(3) 0.2186(9) 0.073 Uiso 1 calc R .
H11C H 0.2921(6) 0.3806(4) 0.2361(12) 0.073 Uiso 1 calc R .
Ti2 Ti 0.2500 0.7500 0.0000 0.0298(4) Uani 1 d S .
Cl3 Cl 0.32987(9) 0.64490(8) -0.03542(5) 0.0406(4) Uani 1 d . .
Cl4 Cl 0.11893(10) 0.68749(10) -0.02067(6) 0.0574(5) Uani 1 d . .
O2 O 0.2523(2) 0.6910(2) 0.05862(12) 0.0383(10) Uani 1 d . .
C12 C 0.2405(4) 0.7507(3) 0.1365(2) 0.046(2) Uani 1 d . .
H12A H 0.2961(9) 0.7797(11) 0.1341(9) 0.070 Uiso 1 calc R .
H12B H 0.2316(22) 0.7339(3) 0.1699(2) 0.070 Uiso 1 calc R .
H12C H 0.1923(14) 0.7857(10) 0.1264(8) 0.070 Uiso 1 calc R .
C13 C 0.2430(3) 0.6785(3) 0.1046(2) 0.0323(13) Uani 1 d . .
C14 C 0.2372(3) 0.6025(3) 0.1225(2) 0.0300(13) Uani 1 d . .
H14 H 0.2252(3) 0.5980(3) 0.1559(2) 0.036 Uiso 1 calc R .
C15 C 0.2472(3) 0.5300(3) 0.0971(2) 0.0292(13) Uani 1 d . .
C16 C 0.2409(3) 0.4527(3) 0.1235(2) 0.0372(14) Uani 1 d . .
H16A H 0.2143(18) 0.4123(6) 0.1024(4) 0.056 Uiso 1 calc R .
H16B H 0.2045(17) 0.4598(5) 0.1521(6) 0.056 Uiso 1 calc R .
H16C H 0.2997(4) 0.4352(9) 0.1333(9) 0.056 Uiso 1 calc R .
N2 N 0.2655(3) 0.5290(3) 0.0509(2) 0.0351(12) Uani 1 d . .
H2 H 0.2672(26) 0.5750(25) 0.0363(15) 0.010(12) Uiso 1 d . .
C17 C 0.2888(3) 0.4596(3) 0.0230(2) 0.0318(13) Uani 1 d . .
C18 C 0.3763(4) 0.4365(3) 0.0237(2) 0.0344(14) Uani 1 d . .
C18A C 0.4436(4) 0.4822(4) 0.0528(2) 0.053(2) Uani 1 d . .
H18A H 0.5019(5) 0.4599(14) 0.0469(10) 0.079 Uiso 1 calc R .
H18B H 0.4299(14) 0.4776(18) 0.0871(2) 0.079 Uiso 1 calc R .
H18C H 0.4425(16) 0.5386(5) 0.0433(9) 0.079 Uiso 1 calc R .
C19 C 0.3995(4) 0.3709(3) -0.0044(2) 0.0412(15) Uani 1 d . .
H19 H 0.4589(4) 0.3537(3) -0.0042(2) 0.049 Uiso 1 calc R .
C20 C 0.3402(4) 0.3304(3) -0.0322(2) 0.0379(15) Uani 1 d . .
C20A C 0.3675(4) 0.2599(3) -0.0633(2) 0.053(2) Uani 1 d . .
H20A H 0.3742(23) 0.2777(6) -0.0967(3) 0.080 Uiso 1 calc R .
H20B H 0.3226(12) 0.2181(10) -0.0618(11) 0.080 Uiso 1 calc R .
H20C H 0.4234(12) 0.2385(14) -0.0514(8) 0.080 Uiso 1 calc R .
C21 C 0.2536(4) 0.3568(3) -0.0322(2) 0.0393(15) Uani 1 d . .
H21 H 0.2117(4) 0.3295(3) -0.0517(2) 0.047 Uiso 1 calc R .
C22 C 0.2263(3) 0.4212(3) -0.0049(2) 0.0347(14) Uani 1 d . .
C22A C 0.1316(3) 0.4484(4) -0.0051(2) 0.051(2) Uani 1 d . .
H22A H 0.0999(6) 0.4222(17) -0.0316(8) 0.076 Uiso 1 calc R .
H22B H 0.1291(4) 0.5065(5) -0.0094(13) 0.076 Uiso 1 calc R .
H22C H 0.1044(7) 0.4340(19) 0.0256(5) 0.076 Uiso 1 calc R .
O1S O 0.0093(7) 0.1940(5) 0.6610(3) 0.074(3) Uani 0.696(10) d PDU 1
C1S C -0.0020(7) 0.2741(5) 0.6776(3) 0.063(3) Uani 0.696(10) d PDU 1
H1S1 H 0.0526(7) 0.2929(5) 0.6934(3) 0.075 Uiso 0.696(10) calc PR 1
H1S2 H -0.0498(7) 0.2761(5) 0.7014(3) 0.075 Uiso 0.696(10) calc PR 1
C2S C -0.0237(9) 0.3266(6) 0.6361(5) 0.075(4) Uani 0.696(10) d PDU 1
H2S1 H -0.0795(9) 0.3553(6) 0.6414(5) 0.090 Uiso 0.696(10) calc PR 1
H2S2 H 0.0234(9) 0.3662(6) 0.6305(5) 0.090 Uiso 0.696(10) calc PR 1
C3S C -0.0313(14) 0.2712(9) 0.5959(5) 0.144(9) Uani 0.696(10) d PDU 1
H3S1 H 0.0191(14) 0.2774(9) 0.5740(5) 0.173 Uiso 0.696(10) calc PR 1
H3S2 H -0.0859(14) 0.2815(9) 0.5775(5) 0.173 Uiso 0.696(10) calc PR 1
C4S C -0.0324(10) 0.1909(8) 0.6164(6) 0.084(5) Uani 0.696(10) d PDU 1
H4S1 H -0.0936(10) 0.1723(8) 0.6201(6) 0.100 Uiso 0.696(10) calc PR 1
H4S2 H -0.0015(10) 0.1532(8) 0.5949(6) 0.100 Uiso 0.696(10) calc PR 1
O1S' O 0.0251(14) 0.2145(19) 0.6409(19) 0.252(24) Uani 0.304(10) d PDU 2
C1S' C 0.0164(16) 0.2880(20) 0.6148(16) 0.146(21) Uani 0.304(10) d PDU 2
H1S3 H 0.0243(16) 0.2792(20) 0.5798(16) 0.175 Uiso 0.304(10) calc PR 2
H1S4 H 0.0597(16) 0.3279(20) 0.6261(16) 0.175 Uiso 0.304(10) calc PR 2
C2S' C -0.0756(16) 0.3147(12) 0.6254(10) 0.065(8) Uani 0.304(10) d PDU 2
H2S3 H -0.0802(16) 0.3384(12) 0.6580(10) 0.078 Uiso 0.304(10) calc PR 2
H2S4 H -0.0977(16) 0.3532(12) 0.6011(10) 0.078 Uiso 0.304(10) calc PR 2
C3S' C -0.1207(13) 0.2379(14) 0.6222(11) 0.103(10) Uani 0.304(10) d PDU 2
H3S3 H -0.1764(13) 0.2393(14) 0.6401(11) 0.124 Uiso 0.304(10) calc PR 2
H3S4 H -0.1335(13) 0.2240(14) 0.5882(11) 0.124 Uiso 0.304(10) calc PR 2
C4S' C -0.0602(18) 0.1805(14) 0.6436(14) 0.087(12) Uani 0.304(10) d PDU 2
H4S3 H -0.0758(18) 0.1701(14) 0.6775(14) 0.104 Uiso 0.304(10) calc PR 2
H4S4 H -0.0624(18) 0.1293(14) 0.6257(14) 0.104 Uiso 0.304(10) calc PR 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ti Ti 0.2776 0.4457 '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
O1 Ti1 O1 175.5(2) . 2 ?
O1 Ti1 Cl2 89.98(12) . 2 ?
O1 Ti1 Cl2 93.17(11) 2 2 ?
O1 Ti1 Cl2 93.17(11) . . ?
O1 Ti1 Cl2 89.98(12) 2 . ?
Cl2 Ti1 Cl2 91.29(10) 2 . ?
O1 Ti1 Cl1 87.58(11) . . ?
O1 Ti1 Cl1 89.22(11) 2 . ?
Cl2 Ti1 Cl1 89.55(5) 2 . ?
Cl2 Ti1 Cl1 178.88(7) . . ?
O1 Ti1 Cl1 89.22(11) . 2 ?
O1 Ti1 Cl1 87.58(11) 2 2 ?
Cl2 Ti1 Cl1 178.88(7) 2 2 ?
Cl2 Ti1 Cl1 89.54(5) . 2 ?
Cl1 Ti1 Cl1 89.63(9) . 2 ?
C2 O1 Ti1 155.7(3) . . ?
O1 C2 C3 121.9(5) . . ?
O1 C2 C1 116.2(4) . . ?
C3 C2 C1 121.8(5) . . ?
C2 C3 C4 125.7(5) . . ?
N1 C4 C3 122.2(5) . . ?
N1 C4 C5 118.2(5) . . ?
C3 C4 C5 119.6(5) . . ?
C4 N1 C6 127.8(5) . . ?
C11 C6 C7 123.0(5) . . ?
C11 C6 N1 119.2(5) . . ?
C7 C6 N1 117.6(5) . . ?
C6 C7 C8 117.2(5) . . ?
C6 C7 C7A 122.4(5) . . ?
C8 C7 C7A 120.4(5) . . ?
C9 C8 C7 121.8(5) . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 C9A 122.1(5) . . ?
C8 C9 C9A 119.6(5) . . ?
C9 C10 C11 122.3(5) . . ?
C6 C11 C10 117.3(5) . . ?
C6 C11 C11A 121.2(5) . . ?
C10 C11 C11A 121.5(5) . . ?
O2 Ti2 O2 180.0 7_565 . ?
O2 Ti2 Cl4 89.32(12) 7_565 7_565 ?
O2 Ti2 Cl4 90.68(12) . 7_565 ?
O2 Ti2 Cl4 90.68(12) 7_565 . ?
O2 Ti2 Cl4 89.32(12) . . ?
Cl4 Ti2 Cl4 180.0 7_565 . ?
O2 Ti2 Cl3 92.02(10) 7_565 . ?
O2 Ti2 Cl3 87.98(10) . . ?
Cl4 Ti2 Cl3 89.52(6) 7_565 . ?
Cl4 Ti2 Cl3 90.48(6) . . ?
O2 Ti2 Cl3 87.98(10) 7_565 7_565 ?
O2 Ti2 Cl3 92.02(10) . 7_565 ?
Cl4 Ti2 Cl3 90.48(6) 7_565 7_565 ?
Cl4 Ti2 Cl3 89.52(6) . 7_565 ?
Cl3 Ti2 Cl3 180.0 . 7_565 ?
C13 O2 Ti2 157.0(3) . . ?
O2 C13 C14 120.9(5) . . ?
O2 C13 C12 116.9(5) . . ?
C14 C13 C12 122.1(5) . . ?
C13 C14 C15 127.5(5) . . ?
N2 C15 C14 121.6(5) . . ?
N2 C15 C16 118.9(5) . . ?
C14 C15 C16 119.4(4) . . ?
C15 N2 C17 126.1(5) . . ?
C22 C17 C18 122.5(5) . . ?
C22 C17 N2 120.2(5) . . ?
C18 C17 N2 117.2(5) . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C18A 121.1(5) . . ?
C19 C18 C18A 121.6(5) . . ?
C20 C19 C18 122.4(5) . . ?
C19 C20 C21 117.9(5) . . ?
C19 C20 C20A 121.4(5) . . ?
C21 C20 C20A 120.7(5) . . ?
C22 C21 C20 122.4(5) . . ?
C17 C22 C21 117.4(5) . . ?
C17 C22 C22A 121.1(5) . . ?
C21 C22 C22A 121.5(5) . . ?
C1S O1S C4S 105.5(9) . . ?
O1S C1S C2S 109.4(8) . . ?
C3S C2S C1S 103.6(8) . . ?
C2S C3S C4S 106.8(10) . . ?
O1S C4S C3S 107.8(9) . . ?
C4S' O1S' C1S' 106.8(19) . . ?
O1S' C1S' C2S' 103.7(15) . . ?
C3S' C2S' C1S' 99.6(14) . . ?
C4S' C3S' C2S' 104.9(15) . . ?
O1S' C4S' C3S' 107.0(14) . . ?
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 O1 1.915(3) . ?
Ti1 O1 1.915(3) 2 ?
Ti1 Cl2 2.321(2) 2 ?
Ti1 Cl2 2.321(2) . ?
Ti1 Cl1 2.353(2) . ?
Ti1 Cl1 2.353(2) 2 ?
O1 C2 1.298(6) . ?
C1 C2 1.501(7) . ?
C2 C3 1.362(7) . ?
C3 C4 1.418(7) . ?
C4 N1 1.316(6) . ?
C4 C5 1.500(7) . ?
N1 C6 1.446(6) . ?
C6 C11 1.385(7) . ?
C6 C7 1.393(7) . ?
C7 C8 1.395(7) . ?
C7 C7A 1.506(7) . ?
C8 C9 1.389(7) . ?
C9 C10 1.386(7) . ?
C9 C9A 1.510(7) . ?
C10 C11 1.389(7) . ?
C11 C11A 1.500(7) . ?
Ti2 O2 1.903(3) 7_565 ?
Ti2 O2 1.904(3) . ?
Ti2 Cl4 2.325(2) 7_565 ?
Ti2 Cl4 2.325(2) . ?
Ti2 Cl3 2.3584(13) . ?
Ti2 Cl3 2.3584(13) 7_565 ?
O2 C13 1.303(6) . ?
C12 C13 1.499(7) . ?
C13 C14 1.367(7) . ?
C14 C15 1.413(7) . ?
C15 N2 1.315(6) . ?
C15 C16 1.490(6) . ?
N2 C17 1.441(6) . ?
C17 C22 1.382(7) . ?
C17 C18 1.390(7) . ?
C18 C19 1.394(7) . ?
C18 C18A 1.509(7) . ?
C19 C20 1.365(7) . ?
C20 C21 1.393(7) . ?
C20 C20A 1.522(7) . ?
C21 C22 1.384(7) . ?
C22 C22A 1.515(7) . ?
O1S C1S 1.426(12) . ?
O1S C4S 1.391(13) . ?
C1S C2S 1.485(14) . ?
C2S C3S 1.45(2) . ?
C3S C4S 1.46(2) . ?
O1S' C4S' 1.42(2) . ?
O1S' C1S' 1.43(2) . ?
C1S' C2S' 1.50(2) . ?
C2S' C3S' 1.46(2) . ?
C3S' C4S' 1.46(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 O1 C2 108.6(9) 2 . . . ?
Cl2 Ti1 O1 C2 -117.0(9) 2 . . . ?
Cl2 Ti1 O1 C2 -25.8(9) . . . . ?
Cl1 Ti1 O1 C2 153.4(9) . . . . ?
Cl1 Ti1 O1 C2 63.7(9) 2 . . . ?
Ti1 O1 C2 C3 175.6(6) . . . . ?
Ti1 O1 C2 C1 -5.0(12) . . . . ?
O1 C2 C3 C4 4.8(9) . . . . ?
C1 C2 C3 C4 -174.5(5) . . . . ?
C2 C3 C4 N1 0.3(9) . . . . ?
C2 C3 C4 C5 179.4(6) . . . . ?
C3 C4 N1 C6 173.8(5) . . . . ?
C5 C4 N1 C6 -5.2(8) . . . . ?
C4 N1 C6 C11 96.1(7) . . . . ?
C4 N1 C6 C7 -88.2(7) . . . . ?
C11 C6 C7 C8 0.7(8) . . . . ?
N1 C6 C7 C8 -174.8(5) . . . . ?
C11 C6 C7 C7A 179.5(5) . . . . ?
N1 C6 C7 C7A 3.9(8) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C7A C7 C8 C9 -177.1(5) . . . . ?
C7 C8 C9 C10 -2.6(8) . . . . ?
C7 C8 C9 C9A 175.7(5) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9A C9 C10 C11 -177.1(5) . . . . ?
C7 C6 C11 C10 -2.1(8) . . . . ?
N1 C6 C11 C10 173.4(5) . . . . ?
C7 C6 C11 C11A 179.7(5) . . . . ?
N1 C6 C11 C11A -4.8(8) . . . . ?
C9 C10 C11 C6 1.0(8) . . . . ?
C9 C10 C11 C11A 179.3(5) . . . . ?
O2 Ti2 O2 C13 37.0(60) 7_565 . . . ?
Cl4 Ti2 O2 C13 78.2(9) 7_565 . . . ?
Cl4 Ti2 O2 C13 -101.8(9) . . . . ?
Cl3 Ti2 O2 C13 167.7(9) . . . . ?
Cl3 Ti2 O2 C13 -12.3(9) 7_565 . . . ?
Ti2 O2 C13 C14 161.7(7) . . . . ?
Ti2 O2 C13 C12 -19.3(12) . . . . ?
O2 C13 C14 C15 5.6(9) . . . . ?
C12 C13 C14 C15 -173.4(5) . . . . ?
C13 C14 C15 N2 1.2(9) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
C14 C15 N2 C17 170.9(5) . . . . ?
C16 C15 N2 C17 -6.3(8) . . . . ?
C15 N2 C17 C22 98.7(7) . . . . ?
C15 N2 C17 C18 -84.7(7) . . . . ?
C22 C17 C18 C19 -1.5(8) . . . . ?
N2 C17 C18 C19 -178.1(5) . . . . ?
C22 C17 C18 C18A 177.1(5) . . . . ?
N2 C17 C18 C18A 0.6(7) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C18A C18 C19 C20 -178.0(5) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C18 C19 C20 C20A 178.8(5) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20A C20 C21 C22 -179.2(5) . . . . ?
C18 C17 C22 C21 1.2(8) . . . . ?
N2 C17 C22 C21 177.7(5) . . . . ?
C18 C17 C22 C22A -179.4(5) . . . . ?
N2 C17 C22 C22A -3.0(8) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C20 C21 C22 C22A -179.4(5) . . . . ?
C4S O1S C1S C2S -19.5(17) . . . . ?
O1S C1S C2S C3S 4.5(18) . . . . ?
C1S C2S C3S C4S 11.5(19) . . . . ?
C1S O1S C4S C3S 26.8(19) . . . . ?
C2S C3S C4S O1S -24.4(21) . . . . ?
C4S' O1S' C1S' C2S' 28.8(49) . . . . ?
O1S' C1S' C2S' C3S' -41.2(36) . . . . ?
C1S' C2S' C3S' C4S' 38.3(32) . . . . ?
C1S' O1S' C4S' C3S' -4.6(53) . . . . ?
C2S' C3S' C4S' O1S' -22.3(46) . . . . ?
