#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/34/7013431.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_7013431
loop_
_publ_author_name
'Pennington, Dale A.'
'Hughes, David L.'
'Bochmann, Manfred'
'Lancaster, Simon J.'
_publ_section_title
;
 The synthesis, structure and catalytic activity of
 mono(salicylaldiminato) titanium complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3480
_journal_paper_doi               10.1039/b307793b
_journal_year                    2003
_chemical_formula_moiety         'C23 H30 Cl7 N O Ti2'
_chemical_formula_structural
'[TiCl3(mu-Cl)3TiCl{O-C6H3(tBu-6)-2-CHN-C6H3(iPr2-2,6)}]'
_chemical_formula_sum            'C23 H30 Cl7 N O Ti2'
_chemical_formula_weight         680.43
_chemical_name_common            'Compound 3b'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.80(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.880(1)
_cell_length_b                   19.315(1)
_cell_length_c                   15.511(6)
_cell_measurement_temperature    140(1)
_cell_volume                     2886.4(12)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15791
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'deep red,'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4308
_reflns_number_total             5091
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b307793b.txt
_cod_data_source_block           dale1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7013431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.48748(4) 0.23512(2) 0.05157(3) 0.02925(12) Uani 1 1 d . . .
Ti2 Ti 0.83005(5) 0.20370(2) 0.10730(3) 0.03549(13) Uani 1 1 d . . .
Cl3 Cl 0.37410(7) 0.26493(3) -0.08172(4) 0.04049(16) Uani 1 1 d . . .
Cl4 Cl 0.64779(6) 0.20096(3) 0.19276(4) 0.03375(15) Uani 1 1 d . . .
Cl5 Cl 0.68539(6) 0.30923(3) 0.04806(4) 0.03352(14) Uani 1 1 d . . .
Cl6 Cl 0.62823(6) 0.15181(3) -0.00416(4) 0.03790(15) Uani 1 1 d . . .
Cl7 Cl 0.94944(7) 0.21249(4) 0.00294(5) 0.04721(18) Uani 1 1 d . . .
Cl8 Cl 0.96043(7) 0.26834(3) 0.20815(5) 0.04563(17) Uani 1 1 d . . .
Cl9 Cl 0.89849(7) 0.09999(3) 0.15668(5) 0.04993(19) Uani 1 1 d . . .
O1 O 0.36764(16) 0.17877(7) 0.08728(11) 0.0313(4) Uani 1 1 d . . .
C1 C 0.3260(2) 0.16791(11) 0.16354(16) 0.0293(5) Uani 1 1 d . . .
C2 C 0.3168(2) 0.22714(11) 0.21491(17) 0.0311(5) Uani 1 1 d . . .
C20 C 0.3449(2) 0.29539(11) 0.18669(17) 0.0327(5) Uani 1 1 d . . .
H20 H 0.3146 0.3319 0.2167 0.039 Uiso 1 1 calc R . .
C3 C 0.2736(3) 0.22036(13) 0.29394(17) 0.0357(5) Uani 1 1 d . . .
H3 H 0.2649 0.2593 0.3276 0.043 Uiso 1 1 calc R . .
C4 C 0.2441(3) 0.15575(13) 0.32190(18) 0.0398(6) Uani 1 1 d . . .
H4 H 0.2184 0.1506 0.3757 0.048 Uiso 1 1 calc R . .
C5 C 0.2526(3) 0.09850(13) 0.26994(17) 0.0385(6) Uani 1 1 d . . .
H5 H 0.2302 0.0555 0.2899 0.046 Uiso 1 1 calc R . .
C6 C 0.2924(2) 0.10140(11) 0.19009(17) 0.0327(5) Uani 1 1 d . . .
C61 C 0.3024(3) 0.03652(12) 0.13434(18) 0.0370(6) Uani 1 1 d . . .
C62 C 0.2626(4) -0.02815(14) 0.1805(2) 0.0659(10) Uani 1 1 d . . .
H62A H 0.3246 -0.0332 0.2373 0.099 Uiso 1 1 calc R . .
H62B H 0.2693 -0.0683 0.1451 0.099 Uiso 1 1 calc R . .
H62C H 0.1692 -0.0235 0.1879 0.099 Uiso 1 1 calc R . .
C63 C 0.2038(3) 0.04289(15) 0.0446(2) 0.0538(8) Uani 1 1 d . . .
H63A H 0.1105 0.0479 0.0524 0.081 Uiso 1 1 calc R . .
H63B H 0.2100 0.0021 0.0104 0.081 Uiso 1 1 calc R . .
H63C H 0.2283 0.0827 0.0144 0.081 Uiso 1 1 calc R . .
C64 C 0.4502(3) 0.02784(14) 0.1232(2) 0.0544(8) Uani 1 1 d . . .
H64A H 0.5118 0.0241 0.1803 0.082 Uiso 1 1 calc R . .
H64B H 0.4757 0.0673 0.0927 0.082 Uiso 1 1 calc R . .
H64C H 0.4565 -0.0133 0.0897 0.082 Uiso 1 1 calc R . .
N2 N 0.4068(2) 0.31242(9) 0.12517(13) 0.0290(4) Uani 1 1 d . . .
C21 C 0.4163(2) 0.38714(11) 0.11099(16) 0.0301(5) Uani 1 1 d . . .
C22 C 0.3086(2) 0.41944(12) 0.05084(17) 0.0329(5) Uani 1 1 d . . .
C221 C 0.1770(3) 0.38236(12) 0.00435(17) 0.0366(6) Uani 1 1 d . . .
H221 H 0.1943 0.3324 0.0099 0.044 Uiso 1 1 calc R . .
C222 C 0.0596(3) 0.39949(14) 0.0502(2) 0.0471(7) Uani 1 1 d . . .
H22A H -0.0235 0.3761 0.0206 0.071 Uiso 1 1 calc R . .
H22B H 0.0439 0.4486 0.0482 0.071 Uiso 1 1 calc R . .
H22C H 0.0846 0.3846 0.1107 0.071 Uiso 1 1 calc R . .
C223 C 0.1349(3) 0.39979(14) -0.09421(19) 0.0459(7) Uani 1 1 d . . .
H22D H 0.0516 0.3751 -0.1205 0.069 Uiso 1 1 calc R . .
H22E H 0.2080 0.3865 -0.1226 0.069 Uiso 1 1 calc R . .
H22F H 0.1186 0.4487 -0.1014 0.069 Uiso 1 1 calc R . .
C23 C 0.3218(3) 0.49064(12) 0.03855(18) 0.0362(5) Uani 1 1 d . . .
H23 H 0.2528 0.5139 -0.0015 0.043 Uiso 1 1 calc R . .
C24 C 0.4341(3) 0.52674(12) 0.08430(18) 0.0388(6) Uani 1 1 d . . .
H24 H 0.4417 0.5739 0.0740 0.047 Uiso 1 1 calc R . .
C25 C 0.5359(3) 0.49370(12) 0.14553(18) 0.0378(6) Uani 1 1 d . . .
H25 H 0.6103 0.5193 0.1771 0.045 Uiso 1 1 calc R . .
C26 C 0.5302(2) 0.42308(11) 0.16121(17) 0.0335(5) Uani 1 1 d . . .
C261 C 0.6390(3) 0.38847(12) 0.23266(18) 0.0404(6) Uani 1 1 d . . .
H261 H 0.6450 0.3398 0.2161 0.048 Uiso 1 1 calc R . .
C262 C 0.5988(3) 0.39055(15) 0.32158(19) 0.0534(8) Uani 1 1 d . . .
H26A H 0.6696 0.3684 0.3653 0.080 Uiso 1 1 calc R . .
H26B H 0.5123 0.3667 0.3173 0.080 Uiso 1 1 calc R . .
H26C H 0.5891 0.4378 0.3383 0.080 Uiso 1 1 calc R . .
C263 C 0.7821(3) 0.42053(15) 0.2419(2) 0.0604(9) Uani 1 1 d . . .
H26D H 0.8471 0.3971 0.2879 0.091 Uiso 1 1 calc R . .
H26E H 0.7785 0.4687 0.2567 0.091 Uiso 1 1 calc R . .
H26F H 0.8112 0.4160 0.1871 0.091 Uiso 1 1 calc R . .
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 N2 84.76(7) . . ?
O1 Ti1 Cl3 102.52(6) . . ?
N2 Ti1 Cl3 98.44(6) . . ?
O1 Ti1 Cl6 100.33(5) . . ?
N2 Ti1 Cl6 166.23(6) . . ?
Cl3 Ti1 Cl6 92.97(3) . . ?
O1 Ti1 Cl5 163.22(6) . . ?
N2 Ti1 Cl5 89.87(5) . . ?
Cl3 Ti1 Cl5 93.98(3) . . ?
Cl6 Ti1 Cl5 81.62(2) . . ?
O1 Ti1 Cl4 84.37(6) . . ?
N2 Ti1 Cl4 87.43(6) . . ?
Cl3 Ti1 Cl4 171.28(3) . . ?
Cl6 Ti1 Cl4 80.40(3) . . ?
Cl5 Ti1 Cl4 79.51(2) . . ?
O1 Ti1 Ti2 120.67(5) . . ?
N2 Ti1 Ti2 117.55(5) . . ?
Cl3 Ti1 Ti2 124.33(3) . . ?
Cl6 Ti1 Ti2 48.89(2) . . ?
Cl5 Ti1 Ti2 48.930(17) . . ?
Cl4 Ti1 Ti2 46.95(2) . . ?
Cl8 Ti2 Cl9 100.63(4) . . ?
Cl8 Ti2 Cl7 98.90(4) . . ?
Cl9 Ti2 Cl7 98.76(3) . . ?
Cl8 Ti2 Cl4 90.71(3) . . ?
Cl9 Ti2 Cl4 89.89(3) . . ?
Cl7 Ti2 Cl4 165.61(3) . . ?
Cl8 Ti2 Cl6 164.38(3) . . ?
Cl9 Ti2 Cl6 90.69(3) . . ?
Cl7 Ti2 Cl6 89.87(4) . . ?
Cl4 Ti2 Cl6 78.48(3) . . ?
Cl8 Ti2 Cl5 89.75(3) . . ?
Cl9 Ti2 Cl5 164.20(3) . . ?
Cl7 Ti2 Cl5 91.27(3) . . ?
Cl4 Ti2 Cl5 78.00(3) . . ?
Cl6 Ti2 Cl5 77.08(2) . . ?
Cl8 Ti2 Ti1 118.81(3) . . ?
Cl9 Ti2 Ti1 117.99(3) . . ?
Cl7 Ti2 Ti1 117.94(3) . . ?
Cl4 Ti2 Ti1 47.67(2) . . ?
Cl6 Ti2 Ti1 45.659(18) . . ?
Cl5 Ti2 Ti1 46.208(16) . . ?
Ti2 Cl4 Ti1 85.38(3) . . ?
Ti1 Cl5 Ti2 84.86(2) . . ?
Ti1 Cl6 Ti2 85.45(3) . . ?
C1 O1 Ti1 135.86(14) . . ?
O1 C1 C2 116.1(2) . . ?
O1 C1 C6 122.2(2) . . ?
C2 C1 C6 121.7(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C20 118.2(2) . . ?
C1 C2 C20 122.1(2) . . ?
N2 C20 C2 128.1(2) . . ?
N2 C20 H20 115.9 . . ?
C2 C20 H20 115.9 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 123.8(2) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 115.5(2) . . ?
C5 C6 C61 122.5(2) . . ?
C1 C6 C61 122.0(2) . . ?
C63 C61 C64 110.1(3) . . ?
C63 C61 C62 108.4(2) . . ?
C64 C61 C62 108.4(2) . . ?
C63 C61 C6 110.0(2) . . ?
C64 C61 C6 109.7(2) . . ?
C62 C61 C6 110.3(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C20 N2 C21 114.85(19) . . ?
C20 N2 Ti1 120.85(15) . . ?
C21 N2 Ti1 124.29(15) . . ?
C22 C21 C26 123.3(2) . . ?
C22 C21 N2 118.4(2) . . ?
C26 C21 N2 118.3(2) . . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C221 123.5(2) . . ?
C23 C22 C221 119.6(2) . . ?
C22 C221 C222 109.6(2) . . ?
C22 C221 C223 112.7(2) . . ?
C222 C221 C223 110.6(2) . . ?
C22 C221 H221 107.9 . . ?
C222 C221 H221 107.9 . . ?
C223 C221 H221 107.9 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 116.6(2) . . ?
C25 C26 C261 120.7(2) . . ?
C21 C26 C261 122.6(2) . . ?
C26 C261 C262 111.5(2) . . ?
C26 C261 C263 112.5(2) . . ?
C262 C261 C263 109.2(2) . . ?
C26 C261 H261 107.8 . . ?
C262 C261 H261 107.8 . . ?
C263 C261 H261 107.8 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
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 1.7843(16) . ?
Ti1 N2 2.138(2) . ?
Ti1 Cl3 2.1987(10) . ?
Ti1 Cl6 2.4091(7) . ?
Ti1 Cl5 2.4336(7) . ?
Ti1 Cl4 2.4907(10) . ?
Ti1 Ti2 3.3578(7) . ?
Ti2 Cl8 2.1845(9) . ?
Ti2 Cl9 2.1971(7) . ?
Ti2 Cl7 2.2106(10) . ?
Ti2 Cl4 2.4618(9) . ?
Ti2 Cl6 2.5381(9) . ?
Ti2 Cl5 2.5417(7) . ?
O1 C1 1.352(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.390(4) . ?
C2 C20 1.436(3) . ?
C20 N2 1.285(3) . ?
C20 H20 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 C61 1.538(3) . ?
C61 C63 1.516(4) . ?
C61 C64 1.517(4) . ?
C61 C62 1.533(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N2 C21 1.466(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.398(3) . ?
C22 C221 1.519(4) . ?
C221 C222 1.525(4) . ?
C221 C223 1.530(4) . ?
C221 H221 0.9800 . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C23 C24 1.368(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 C261 1.518(3) . ?
C261 C262 1.518(4) . ?
C261 C263 1.521(4) . ?
C261 H261 0.9800 . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?
C263 H26D 0.9600 . ?
C263 H26E 0.9600 . ?
C263 H26F 0.9600 . ?
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 Ti2 Cl8 -105.95(7) . . . . ?
N2 Ti1 Ti2 Cl8 -5.01(7) . . . . ?
Cl3 Ti1 Ti2 Cl8 118.81(4) . . . . ?
Cl6 Ti1 Ti2 Cl8 177.98(4) . . . . ?
Cl5 Ti1 Ti2 Cl8 57.72(4) . . . . ?
Cl4 Ti1 Ti2 Cl8 -61.20(4) . . . . ?
O1 Ti1 Ti2 Cl9 16.10(7) . . . . ?
N2 Ti1 Ti2 Cl9 117.04(7) . . . . ?
Cl3 Ti1 Ti2 Cl9 -119.14(4) . . . . ?
Cl6 Ti1 Ti2 Cl9 -59.97(4) . . . . ?
Cl5 Ti1 Ti2 Cl9 179.77(4) . . . . ?
Cl4 Ti1 Ti2 Cl9 60.85(3) . . . . ?
O1 Ti1 Ti2 Cl7 134.60(7) . . . . ?
N2 Ti1 Ti2 Cl7 -124.46(7) . . . . ?
Cl3 Ti1 Ti2 Cl7 -0.64(4) . . . . ?
Cl6 Ti1 Ti2 Cl7 58.53(4) . . . . ?
Cl5 Ti1 Ti2 Cl7 -61.72(3) . . . . ?
Cl4 Ti1 Ti2 Cl7 179.35(4) . . . . ?
O1 Ti1 Ti2 Cl4 -44.75(7) . . . . ?
N2 Ti1 Ti2 Cl4 56.19(6) . . . . ?
Cl3 Ti1 Ti2 Cl4 -179.99(3) . . . . ?
Cl6 Ti1 Ti2 Cl4 -120.82(3) . . . . ?
Cl5 Ti1 Ti2 Cl4 118.92(3) . . . . ?
O1 Ti1 Ti2 Cl6 76.07(7) . . . . ?
N2 Ti1 Ti2 Cl6 177.01(6) . . . . ?
Cl3 Ti1 Ti2 Cl6 -59.17(4) . . . . ?
Cl5 Ti1 Ti2 Cl6 -120.26(4) . . . . ?
Cl4 Ti1 Ti2 Cl6 120.82(3) . . . . ?
O1 Ti1 Ti2 Cl5 -163.67(7) . . . . ?
N2 Ti1 Ti2 Cl5 -62.74(6) . . . . ?
Cl3 Ti1 Ti2 Cl5 61.09(3) . . . . ?
Cl6 Ti1 Ti2 Cl5 120.26(4) . . . . ?
Cl4 Ti1 Ti2 Cl5 -118.92(3) . . . . ?
Cl8 Ti2 Cl4 Ti1 129.83(3) . . . . ?
Cl9 Ti2 Cl4 Ti1 -129.54(3) . . . . ?
Cl7 Ti2 Cl4 Ti1 -2.30(13) . . . . ?
Cl6 Ti2 Cl4 Ti1 -38.82(2) . . . . ?
Cl5 Ti2 Cl4 Ti1 40.24(2) . . . . ?
O1 Ti1 Cl4 Ti2 142.52(5) . . . . ?
N2 Ti1 Cl4 Ti2 -132.49(5) . . . . ?
Cl3 Ti1 Cl4 Ti2 0.05(19) . . . . ?
Cl6 Ti1 Cl4 Ti2 41.02(2) . . . . ?
Cl5 Ti1 Cl4 Ti2 -42.15(2) . . . . ?
O1 Ti1 Cl5 Ti2 56.89(19) . . . . ?
N2 Ti1 Cl5 Ti2 127.99(6) . . . . ?
Cl3 Ti1 Cl5 Ti2 -133.56(3) . . . . ?
Cl6 Ti1 Cl5 Ti2 -41.14(3) . . . . ?
Cl4 Ti1 Cl5 Ti2 40.58(2) . . . . ?
Cl8 Ti2 Cl5 Ti1 -132.20(3) . . . . ?
Cl9 Ti2 Cl5 Ti1 -0.74(13) . . . . ?
Cl7 Ti2 Cl5 Ti1 128.90(3) . . . . ?
Cl4 Ti2 Cl5 Ti1 -41.42(2) . . . . ?
Cl6 Ti2 Cl5 Ti1 39.33(3) . . . . ?
O1 Ti1 Cl6 Ti2 -121.94(6) . . . . ?
N2 Ti1 Cl6 Ti2 -11.2(2) . . . . ?
Cl3 Ti1 Cl6 Ti2 134.76(3) . . . . ?
Cl5 Ti1 Cl6 Ti2 41.17(2) . . . . ?
Cl4 Ti1 Cl6 Ti2 -39.53(2) . . . . ?
Cl8 Ti2 Cl6 Ti1 -6.59(12) . . . . ?
Cl9 Ti2 Cl6 Ti1 130.13(3) . . . . ?
Cl7 Ti2 Cl6 Ti1 -131.10(3) . . . . ?
Cl4 Ti2 Cl6 Ti1 40.39(2) . . . . ?
Cl5 Ti2 Cl6 Ti1 -39.77(2) . . . . ?
N2 Ti1 O1 C1 -42.0(2) . . . . ?
Cl3 Ti1 O1 C1 -139.54(19) . . . . ?
Cl6 Ti1 O1 C1 125.04(19) . . . . ?
Cl5 Ti1 O1 C1 29.8(3) . . . . ?
Cl4 Ti1 O1 C1 45.89(19) . . . . ?
Ti2 Ti1 O1 C1 77.0(2) . . . . ?
Ti1 O1 C1 C2 36.2(3) . . . . ?
Ti1 O1 C1 C6 -144.30(18) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
O1 C1 C2 C20 2.2(3) . . . . ?
C6 C1 C2 C20 -177.3(2) . . . . ?
C3 C2 C20 N2 167.3(2) . . . . ?
C1 C2 C20 N2 -15.4(4) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C20 C2 C3 C4 179.1(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C61 179.3(2) . . . . ?
O1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
O1 C1 C6 C61 0.6(3) . . . . ?
C2 C1 C6 C61 -180.0(2) . . . . ?
C5 C6 C61 C63 119.4(3) . . . . ?
C1 C6 C61 C63 -61.7(3) . . . . ?
C5 C6 C61 C64 -119.3(3) . . . . ?
C1 C6 C61 C64 59.5(3) . . . . ?
C5 C6 C61 C62 0.0(4) . . . . ?
C1 C6 C61 C62 178.8(2) . . . . ?
C2 C20 N2 C21 178.6(2) . . . . ?
C2 C20 N2 Ti1 -1.5(3) . . . . ?
O1 Ti1 N2 C20 21.13(19) . . . . ?
Cl3 Ti1 N2 C20 123.04(18) . . . . ?
Cl6 Ti1 N2 C20 -91.4(3) . . . . ?
Cl5 Ti1 N2 C20 -142.96(18) . . . . ?
Cl4 Ti1 N2 C20 -63.45(18) . . . . ?
Ti2 Ti1 N2 C20 -100.88(18) . . . . ?
O1 Ti1 N2 C21 -158.90(18) . . . . ?
Cl3 Ti1 N2 C21 -56.99(17) . . . . ?
Cl6 Ti1 N2 C21 88.6(3) . . . . ?
Cl5 Ti1 N2 C21 37.01(17) . . . . ?
Cl4 Ti1 N2 C21 116.52(17) . . . . ?
Ti2 Ti1 N2 C21 79.09(17) . . . . ?
C20 N2 C21 C22 -89.5(3) . . . . ?
Ti1 N2 C21 C22 90.5(2) . . . . ?
C20 N2 C21 C26 87.8(3) . . . . ?
Ti1 N2 C21 C26 -92.1(2) . . . . ?
C26 C21 C22 C23 3.3(4) . . . . ?
N2 C21 C22 C23 -179.5(2) . . . . ?
C26 C21 C22 C221 -172.5(2) . . . . ?
N2 C21 C22 C221 4.7(4) . . . . ?
C21 C22 C221 C222 100.7(3) . . . . ?
C23 C22 C221 C222 -75.0(3) . . . . ?
C21 C22 C221 C223 -135.7(2) . . . . ?
C23 C22 C221 C223 48.6(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C221 C22 C23 C24 175.1(2) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C24 C25 C26 C261 -176.4(2) . . . . ?
C22 C21 C26 C25 -3.2(4) . . . . ?
N2 C21 C26 C25 179.6(2) . . . . ?
C22 C21 C26 C261 173.9(2) . . . . ?
N2 C21 C26 C261 -3.3(4) . . . . ?
C25 C26 C261 C262 88.2(3) . . . . ?
C21 C26 C261 C262 -88.6(3) . . . . ?
C25 C26 C261 C263 -34.8(3) . . . . ?
C21 C26 C261 C263 148.3(3) . . . . ?
