#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008698.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_7008698
loop_
_publ_author_name
'Mazzeo, Mina'
'Lamberti, Marina'
'Tuzi, Angela'
'Centore, Roberto'
'Pellecchia, Claudio'
_publ_section_title
;
 New anilinotropone-based titanium complexes: synthesis,
 characterization and application as catalysts for olefin
 polymerization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3025
_journal_page_last               3031
_journal_paper_doi               10.1039/b506079f
_journal_year                    2005
_chemical_formula_moiety         'C23 H15 Cl3 F5 N1 O2 Ti2, C1 H2 Cl2'
_chemical_formula_sum            'C24 H17 Cl5 F5 N O2 Ti2'
_chemical_formula_weight         719.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                94.23(2)
_cell_angle_beta                 113.80(2)
_cell_angle_gamma                113.96(2)
_cell_formula_units_Z            2
_cell_length_a                   10.990(2)
_cell_length_b                   11.647(2)
_cell_length_c                   13.425(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.87
_cell_measurement_theta_min      13.68
_cell_volume                     1377.5(8)
_computing_cell_refinement       'MACH3 Software(Enraf Nonius, 1996)'
_computing_data_collection       'MACH3 Software (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiF'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.085379
_diffrn_orient_matrix_UB_12      -0.035663
_diffrn_orient_matrix_UB_13      0.018423
_diffrn_orient_matrix_UB_21      0.032481
_diffrn_orient_matrix_UB_22      -0.064188
_diffrn_orient_matrix_UB_23      0.030747
_diffrn_orient_matrix_UB_31      0.066852
_diffrn_orient_matrix_UB_32      0.064897
_diffrn_orient_matrix_UB_33      0.076976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6924
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4685
_reflns_number_total             6643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506079f.txt
_cod_data_source_block           tropII
_cod_original_cell_volume        1377.5(6)
_cod_original_formula_sum        'C24 H17 Cl5 F5 N1 O2 Ti2'
_cod_database_code               7008698
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_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 0.63232(5) 0.30725(4) 0.22062(4) 0.03208(11) Uani 1 1 d . . .
Ti2 Ti 0.71273(6) 0.08036(5) 0.36566(4) 0.03759(12) Uani 1 1 d . . .
Cl2 Cl 0.58646(10) 0.35874(8) 0.36564(7) 0.0583(2) Uani 1 1 d . . .
Cl3 Cl 0.46577(9) -0.07137(8) 0.29205(9) 0.0661(2) Uani 1 1 d . . .
Cl4 Cl 0.79185(10) -0.03064(8) 0.28230(7) 0.0567(2) Uani 1 1 d . . .
Cl5 Cl 0.40367(13) 0.59467(13) 0.36466(10) 0.0894(3) Uani 1 1 d . . .
Cl6 Cl 0.34021(17) 0.54515(15) 0.13040(10) 0.1056(4) Uani 1 1 d . . .
F1 F 1.0624(2) 0.42049(19) 0.41546(16) 0.0689(5) Uani 1 1 d . . .
F2 F 1.2289(2) 0.2962(2) 0.44929(19) 0.0852(7) Uani 1 1 d . . .
F3 F 1.1805(2) 0.1263(2) 0.2706(2) 0.0795(7) Uani 1 1 d . . .
F4 F 0.9633(3) 0.0795(2) 0.06051(19) 0.0790(6) Uani 1 1 d . . .
F5 F 0.7956(2) 0.20297(19) 0.02621(15) 0.0624(5) Uani 1 1 d . . .
O1 O 0.6951(2) 0.49214(17) 0.22070(17) 0.0435(4) Uani 1 1 d . . .
O2 O 0.70541(19) 0.19671(17) 0.29306(15) 0.0377(4) Uani 1 1 d . . .
N1 N 0.8347(2) 0.3792(2) 0.20723(18) 0.0354(5) Uani 1 1 d . . .
C1 C 1.0364(3) 0.3367(3) 0.3268(3) 0.0468(7) Uani 1 1 d . . .
C2 C 1.1237(3) 0.2743(3) 0.3440(3) 0.0549(8) Uani 1 1 d . . .
C3 C 1.0988(3) 0.1891(3) 0.2539(3) 0.0535(8) Uani 1 1 d . . .
C4 C 0.9884(4) 0.1648(3) 0.1481(3) 0.0501(7) Uani 1 1 d . . .
C5 C 0.9012(3) 0.2270(3) 0.1316(3) 0.0430(6) Uani 1 1 d . . .
C6 C 0.9230(3) 0.3141(2) 0.2207(2) 0.0367(6) Uani 1 1 d . . .
C7 C 0.8883(3) 0.4983(2) 0.1895(2) 0.0337(5) Uani 1 1 d . . .
C8 C 1.0118(3) 0.5527(3) 0.1693(3) 0.0460(7) Uani 1 1 d . . .
H8 H 1.0560 0.4999 0.1675 0.046 Uiso 1 1 calc R . .
C9 C 1.0785(4) 0.6720(3) 0.1516(3) 0.0563(8) Uani 1 1 d . . .
H9 H 1.1612 0.6876 0.1403 0.056 Uiso 1 1 calc R . .
C10 C 1.0421(4) 0.7722(3) 0.1479(3) 0.0568(8) Uani 1 1 d . . .
H10 H 1.1017 0.8452 0.1334 0.057 Uiso 1 1 calc R . .
C11 C 0.9282(3) 0.7764(3) 0.1633(3) 0.0507(7) Uani 1 1 d . . .
H11 H 0.9204 0.8525 0.1577 0.051 Uiso 1 1 calc R . .
C12 C 0.8236(3) 0.6845(3) 0.1858(2) 0.0421(6) Uani 1 1 d . . .
H12 H 0.7569 0.7087 0.1948 0.042 Uiso 1 1 calc R . .
C13 C 0.8017(3) 0.5611(2) 0.1973(2) 0.0348(5) Uani 1 1 d . . .
C14 C 0.4643(4) 0.1091(3) 0.0758(3) 0.0604(9) Uani 1 1 d . . .
H14 H 0.4863 0.0399 0.0775 0.060 Uiso 1 1 calc R . .
C15 C 0.3842(3) 0.1328(3) 0.1242(3) 0.0589(8) Uani 1 1 d . . .
H15 H 0.3441 0.0829 0.1649 0.059 Uiso 1 1 calc R . .
C16 C 0.3742(3) 0.2429(4) 0.1017(3) 0.0640(9) Uani 1 1 d . . .
H16 H 0.3259 0.2803 0.1245 0.064 Uiso 1 1 calc R . .
C17 C 0.4483(4) 0.2883(3) 0.0392(3) 0.0609(9) Uani 1 1 d . . .
H17 H 0.4578 0.3610 0.0121 0.061 Uiso 1 1 calc R . .
C18 C 0.5061(4) 0.2060(4) 0.0242(3) 0.0617(9) Uani 1 1 d . . .
H18 H 0.5626 0.2145 -0.0136 0.062 Uiso 1 1 calc R . .
C19 C 0.8624(6) 0.2464(4) 0.5341(3) 0.0786(12) Uani 1 1 d . . .
H19 H 0.8917 0.3328 0.5321 0.079 Uiso 1 1 calc R . .
C20 C 0.7343(5) 0.1647(5) 0.5380(3) 0.0787(12) Uani 1 1 d . . .
H20 H 0.6600 0.1848 0.5367 0.079 Uiso 1 1 calc R . .
C21 C 0.7349(5) 0.0458(4) 0.5443(3) 0.0761(11) Uani 1 1 d . . .
H21 H 0.6622 -0.0268 0.5497 0.076 Uiso 1 1 calc R . .
C22 C 0.8620(5) 0.0551(4) 0.5411(3) 0.0715(11) Uani 1 1 d . . .
H22 H 0.8897 -0.0106 0.5434 0.072 Uiso 1 1 calc R . .
C23 C 0.9418(4) 0.1789(5) 0.5337(3) 0.0743(11) Uani 1 1 d . . .
H23 H 1.0314 0.2109 0.5294 0.074 Uiso 1 1 calc R . .
C24 C 0.4806(4) 0.6136(4) 0.2730(3) 0.0691(10) Uani 1 1 d . . .
H24A H 0.5442 0.5719 0.2888 0.069 Uiso 1 1 calc R . .
H24B H 0.5438 0.7062 0.2862 0.069 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 -7 2
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
O2 Ti1 O1 142.29(8) . . no
O2 Ti1 N1 82.49(8) . . no
O1 Ti1 N1 72.85(8) . . no
O2 Ti1 Cl2 90.44(6) . . no
O1 Ti1 Cl2 85.36(6) . . no
N1 Ti1 Cl2 131.56(7) . . no
O2 Ti1 C14 80.73(10) . . no
O1 Ti1 C14 132.56(11) . . no
N1 Ti1 C14 104.87(12) . . no
Cl2 Ti1 C14 121.21(11) . . no
O2 Ti1 C15 91.06(11) . . no
O1 Ti1 C15 126.21(11) . . no
N1 Ti1 C15 138.88(11) . . no
Cl2 Ti1 C15 88.82(10) . . no
C14 Ti1 C15 34.22(12) . . no
O2 Ti1 C18 106.41(11) . . no
O1 Ti1 C18 99.95(12) . . no
N1 Ti1 C18 85.98(11) . . no
Cl2 Ti1 C18 141.18(9) . . no
C14 Ti1 C18 34.27(12) . . no
C15 Ti1 C18 56.93(13) . . no
O2 Ti1 C16 124.71(11) . . no
O1 Ti1 C16 92.25(11) . . no
N1 Ti1 C16 137.27(12) . . no
Cl2 Ti1 C16 84.81(10) . . no
C14 Ti1 C16 56.56(13) . . no
C15 Ti1 C16 33.96(12) . . no
C18 Ti1 C16 56.73(13) . . no
O2 Ti1 C17 137.15(11) . . no
O1 Ti1 C17 77.43(11) . . no
N1 Ti1 C17 103.40(11) . . no
Cl2 Ti1 C17 113.48(10) . . no
C14 Ti1 C17 56.58(12) . . no
C15 Ti1 C17 56.48(13) . . no
C18 Ti1 C17 34.18(12) . . no
C16 Ti1 C17 33.91(12) . . no
O2 Ti2 Cl3 103.29(7) . . no
O2 Ti2 Cl4 103.60(7) . . no
Cl3 Ti2 Cl4 99.93(5) . . no
O2 Ti2 C19 88.93(12) . . no
Cl3 Ti2 C19 128.14(14) . . no
Cl4 Ti2 C19 126.17(13) . . no
O2 Ti2 C20 104.83(13) . . no
Cl3 Ti2 C20 94.46(13) . . no
Cl4 Ti2 C20 144.07(11) . . no
C19 Ti2 C20 34.30(15) . . no
O2 Ti2 C23 108.36(13) . . no
Cl3 Ti2 C23 141.97(11) . . no
Cl4 Ti2 C23 92.70(11) . . no
C19 Ti2 C23 34.93(15) . . no
C20 Ti2 C23 57.59(15) . . no
O2 Ti2 C22 142.18(13) . . no
Cl3 Ti2 C22 110.39(12) . . no
Cl4 Ti2 C22 87.34(10) . . no
C19 Ti2 C22 56.82(14) . . no
C20 Ti2 C22 56.74(14) . . no
C23 Ti2 C22 34.15(14) . . no
O2 Ti2 C21 139.22(13) . . no
Cl3 Ti2 C21 85.57(12) . . no
Cl4 Ti2 C21 114.08(11) . . no
C19 Ti2 C21 56.66(15) . . no
C20 Ti2 C21 34.39(14) . . no
C23 Ti2 C21 56.64(15) . . no
C22 Ti2 C21 33.45(13) . . no
C13 O1 Ti1 123.74(16) . . no
Ti2 O2 Ti1 158.56(11) . . no
C7 N1 C6 116.9(2) . . no
C7 N1 Ti1 118.11(16) . . no
C6 N1 Ti1 124.96(16) . . no
F1 C1 C6 119.2(2) . . no
F1 C1 C2 119.0(3) . . no
C6 C1 C2 121.7(3) . . no
F2 C2 C3 120.9(3) . . no
F2 C2 C1 119.4(3) . . no
C3 C2 C1 119.6(3) . . no
F3 C3 C4 120.0(3) . . no
F3 C3 C2 119.8(3) . . no
C4 C3 C2 120.2(3) . . no
F4 C4 C3 119.8(3) . . no
F4 C4 C5 120.4(3) . . no
C3 C4 C5 119.8(3) . . no
F5 C5 C6 120.0(2) . . no
F5 C5 C4 118.3(3) . . no
C6 C5 C4 121.7(3) . . no
C1 C6 C5 116.9(2) . . no
C1 C6 N1 119.8(2) . . no
C5 C6 N1 123.3(2) . . no
N1 C7 C8 124.3(2) . . no
N1 C7 C13 110.3(2) . . no
C8 C7 C13 125.4(2) . . no
C9 C8 C7 130.1(3) . . no
C9 C8 H8 114.9 . . no
C7 C8 H8 114.9 . . no
C8 C9 C10 130.2(3) . . no
C8 C9 H9 114.9 . . no
C10 C9 H9 114.9 . . no
C11 C10 C9 127.3(3) . . no
C11 C10 H10 116.4 . . no
C9 C10 H10 116.4 . . no
C10 C11 C12 129.3(3) . . no
C10 C11 H11 115.3 . . no
C12 C11 H11 115.3 . . no
C11 C12 C13 130.2(3) . . no
C11 C12 H12 114.9 . . no
C13 C12 H12 114.9 . . no
O1 C13 C12 118.8(2) . . no
O1 C13 C7 113.8(2) . . no
C12 C13 C7 127.4(2) . . no
C15 C14 C18 108.2(3) . . no
C15 C14 Ti1 72.94(18) . . no
C18 C14 Ti1 73.11(19) . . no
C15 C14 H14 125.9 . . no
C18 C14 H14 125.9 . . no
Ti1 C14 H14 119.9 . . no
C16 C15 C14 108.2(3) . . no
C16 C15 Ti1 73.84(18) . . no
C14 C15 Ti1 72.85(18) . . no
C16 C15 H15 125.9 . . no
C14 C15 H15 125.9 . . no
Ti1 C15 H15 119.2 . . no
C15 C16 C17 108.2(3) . . no
C15 C16 Ti1 72.20(18) . . no
C17 C16 Ti1 73.49(18) . . no
C15 C16 H16 125.9 . . no
C17 C16 H16 125.9 . . no
Ti1 C16 H16 120.2 . . no
C16 C17 C18 107.8(3) . . no
C16 C17 Ti1 72.61(18) . . no
C18 C17 Ti1 71.86(18) . . no
C16 C17 H17 126.1 . . no
C18 C17 H17 126.1 . . no
Ti1 C17 H17 121.2 . . no
C14 C18 C17 107.6(3) . . no
C14 C18 Ti1 72.62(18) . . no
C17 C18 Ti1 73.96(19) . . no
C14 C18 H18 126.2 . . no
C17 C18 H18 126.2 . . no
Ti1 C18 H18 119.1 . . no
C20 C19 C23 108.8(4) . . no
C20 C19 Ti2 73.5(2) . . no
C23 C19 Ti2 73.4(2) . . no
C20 C19 H19 125.6 . . no
C23 C19 H19 125.6 . . no
Ti2 C19 H19 119.2 . . no
C19 C20 C21 107.8(4) . . no
C19 C20 Ti2 72.2(2) . . no
C21 C20 Ti2 75.4(2) . . no
C19 C20 H20 126.1 . . no
C21 C20 H20 126.1 . . no
Ti2 C20 H20 118.3 . . no
C22 C21 C20 107.8(4) . . no
C22 C21 Ti2 73.1(2) . . no
C20 C21 Ti2 70.2(2) . . no
C22 C21 H21 126.1 . . no
C20 C21 H21 126.1 . . no
Ti2 C21 H21 122.4 . . no
C21 C22 C23 108.5(4) . . no
C21 C22 Ti2 73.5(2) . . no
C23 C22 Ti2 70.70(19) . . no
C21 C22 H22 125.8 . . no
C23 C22 H22 125.8 . . no
Ti2 C22 H22 121.7 . . no
C22 C23 C19 107.1(4) . . no
C22 C23 Ti2 75.2(2) . . no
C19 C23 Ti2 71.7(2) . . no
C22 C23 H23 126.5 . . no
C19 C23 H23 126.4 . . no
Ti2 C23 H23 118.7 . . no
Cl5 C24 Cl6 111.9(2) . . no
Cl5 C24 H24A 109.2 . . no
Cl6 C24 H24A 109.2 . . no
Cl5 C24 H24B 109.2 . . no
Cl6 C24 H24B 109.2 . . no
H24A C24 H24B 107.9 . . no
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 O2 1.9085(17) . no
Ti1 O1 1.9762(18) . no
Ti1 N1 2.124(2) . no
Ti1 Cl2 2.2956(11) . no
Ti1 C14 2.345(3) . no
Ti1 C15 2.346(3) . no
Ti1 C18 2.351(3) . no
Ti1 C16 2.366(3) . no
Ti1 C17 2.377(3) . no
Ti2 O2 1.7358(17) . no
Ti2 Cl3 2.2689(13) . no
Ti2 Cl4 2.2725(10) . no
Ti2 C19 2.309(4) . no
Ti2 C20 2.326(4) . no
Ti2 C23 2.331(4) . no
Ti2 C22 2.387(3) . no
Ti2 C21 2.393(4) . no
Cl5 C24 1.734(4) . no
Cl6 C24 1.753(4) . no
F1 C1 1.333(3) . no
F2 C2 1.337(4) . no
F3 C3 1.336(3) . no
F4 C4 1.337(4) . no
F5 C5 1.334(3) . no
O1 C13 1.299(3) . no
N1 C7 1.351(3) . no
N1 C6 1.424(3) . no
C1 C6 1.377(4) . no
C1 C2 1.384(4) . no
C2 C3 1.364(5) . no
C3 C4 1.358(5) . no
C4 C5 1.381(4) . no
C5 C6 1.381(4) . no
C7 C8 1.393(4) . no
C7 C13 1.444(3) . no
C8 C9 1.374(4) . no
C8 H8 0.9300 . no
C9 C10 1.376(4) . no
C9 H9 0.9300 . no
C10 C11 1.367(4) . no
C10 H10 0.9300 . no
C11 C12 1.374(4) . no
C11 H11 0.9300 . no
C12 C13 1.388(3) . no
C12 H12 0.9300 . no
C14 C15 1.380(5) . no
C14 C18 1.384(5) . no
C14 H14 0.9300 . no
C15 C16 1.376(5) . no
C15 H15 0.9300 . no
C16 C17 1.383(5) . no
C16 H16 0.9300 . no
C17 C18 1.390(5) . no
C17 H17 0.9300 . no
C18 H18 0.9300 . no
C19 C20 1.367(6) . no
C19 C23 1.393(6) . no
C19 H19 0.9300 . no
C20 C21 1.396(6) . no
C20 H20 0.9300 . no
C21 C22 1.376(5) . no
C21 H21 0.9300 . no
C22 C23 1.386(6) . no
C22 H22 0.9300 . no
C23 H23 0.9300 . no
C24 H24A 0.9700 . no
C24 H24B 0.9700 . no
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
O2 Ti1 O1 C13 61.8(3) . . . . no
N1 Ti1 O1 C13 10.36(19) . . . . no
Cl2 Ti1 O1 C13 146.5(2) . . . . no
C14 Ti1 O1 C13 -84.3(2) . . . . no
C15 Ti1 O1 C13 -128.3(2) . . . . no
C18 Ti1 O1 C13 -72.2(2) . . . . no
C16 Ti1 O1 C13 -128.8(2) . . . . no
C17 Ti1 O1 C13 -98.1(2) . . . . no
Cl3 Ti2 O2 Ti1 37.8(3) . . . . no
Cl4 Ti2 O2 Ti1 141.7(3) . . . . no
C19 Ti2 O2 Ti1 -91.2(3) . . . . no
C20 Ti2 O2 Ti1 -60.5(3) . . . . no
C23 Ti2 O2 Ti1 -120.8(3) . . . . no
C22 Ti2 O2 Ti1 -114.8(3) . . . . no
C21 Ti2 O2 Ti1 -60.9(4) . . . . no
O1 Ti1 O2 Ti2 126.1(3) . . . . no
N1 Ti1 O2 Ti2 175.1(3) . . . . no
Cl2 Ti1 O2 Ti2 43.2(3) . . . . no
C14 Ti1 O2 Ti2 -78.4(3) . . . . no
C15 Ti1 O2 Ti2 -45.7(3) . . . . no
C18 Ti1 O2 Ti2 -101.4(3) . . . . no
C16 Ti1 O2 Ti2 -40.8(4) . . . . no
C17 Ti1 O2 Ti2 -83.3(3) . . . . no
O2 Ti1 N1 C7 -160.28(19) . . . . no
O1 Ti1 N1 C7 -9.14(18) . . . . no
Cl2 Ti1 N1 C7 -76.4(2) . . . . no
C14 Ti1 N1 C7 121.4(2) . . . . no
C15 Ti1 N1 C7 116.8(2) . . . . no
C18 Ti1 N1 C7 92.6(2) . . . . no
C16 Ti1 N1 C7 65.0(3) . . . . no
C17 Ti1 N1 C7 62.9(2) . . . . no
O2 Ti1 N1 C6 16.7(2) . . . . no
O1 Ti1 N1 C6 167.8(2) . . . . no
Cl2 Ti1 N1 C6 100.6(2) . . . . no
C14 Ti1 N1 C6 -61.6(2) . . . . no
C15 Ti1 N1 C6 -66.3(3) . . . . no
C18 Ti1 N1 C6 -90.5(2) . . . . no
C16 Ti1 N1 C6 -118.0(2) . . . . no
C17 Ti1 N1 C6 -120.1(2) . . . . no
F1 C1 C2 F2 1.9(4) . . . . no
C6 C1 C2 F2 -177.7(3) . . . . no
F1 C1 C2 C3 -179.6(3) . . . . no
C6 C1 C2 C3 0.8(5) . . . . no
F2 C2 C3 F3 0.0(5) . . . . no
C1 C2 C3 F3 -178.5(3) . . . . no
F2 C2 C3 C4 178.0(3) . . . . no
C1 C2 C3 C4 -0.5(5) . . . . no
F3 C3 C4 F4 -1.0(4) . . . . no
C2 C3 C4 F4 -179.0(3) . . . . no
F3 C3 C4 C5 178.2(3) . . . . no
C2 C3 C4 C5 0.2(5) . . . . no
F4 C4 C5 F5 -2.2(4) . . . . no
C3 C4 C5 F5 178.7(3) . . . . no
F4 C4 C5 C6 179.0(3) . . . . no
C3 C4 C5 C6 -0.1(4) . . . . no
F1 C1 C6 C5 179.7(2) . . . . no
C2 C1 C6 C5 -0.7(4) . . . . no
F1 C1 C6 N1 -0.5(4) . . . . no
C2 C1 C6 N1 179.1(3) . . . . no
F5 C5 C6 C1 -178.4(2) . . . . no
C4 C5 C6 C1 0.3(4) . . . . no
F5 C5 C6 N1 1.7(4) . . . . no
C4 C5 C6 N1 -179.5(2) . . . . no
C7 N1 C6 C1 87.9(3) . . . . no
Ti1 N1 C6 C1 -89.1(3) . . . . no
C7 N1 C6 C5 -92.3(3) . . . . no
Ti1 N1 C6 C5 90.7(3) . . . . no
C6 N1 C7 C8 8.6(4) . . . . no
Ti1 N1 C7 C8 -174.2(2) . . . . no
C6 N1 C7 C13 -170.1(2) . . . . no
Ti1 N1 C7 C13 7.1(3) . . . . no
N1 C7 C8 C9 -179.1(3) . . . . no
C13 C7 C8 C9 -0.6(5) . . . . no
C7 C8 C9 C10 -0.5(6) . . . . no
C8 C9 C10 C11 1.1(6) . . . . no
C9 C10 C11 C12 0.1(6) . . . . no
C10 C11 C12 C13 -1.3(6) . . . . no
Ti1 O1 C13 C12 171.95(19) . . . . no
Ti1 O1 C13 C7 -9.8(3) . . . . no
C11 C12 C13 O1 178.9(3) . . . . no
C11 C12 C13 C7 1.0(5) . . . . no
N1 C7 C13 O1 1.0(3) . . . . no
C8 C7 C13 O1 -177.7(3) . . . . no
N1 C7 C13 C12 179.0(3) . . . . no
C8 C7 C13 C12 0.3(4) . . . . no
O2 Ti1 C14 C15 105.8(2) . . . . no
O1 Ti1 C14 C15 -94.4(2) . . . . no
N1 Ti1 C14 C15 -174.5(2) . . . . no
Cl2 Ti1 C14 C15 21.0(2) . . . . no
C18 Ti1 C14 C15 -115.8(3) . . . . no
C16 Ti1 C14 C15 -37.2(2) . . . . no
C17 Ti1 C14 C15 -78.1(2) . . . . no
O2 Ti1 C14 C18 -138.4(2) . . . . no
O1 Ti1 C14 C18 21.4(3) . . . . no
N1 Ti1 C14 C18 -58.8(2) . . . . no
Cl2 Ti1 C14 C18 136.77(19) . . . . no
C15 Ti1 C14 C18 115.8(3) . . . . no
C16 Ti1 C14 C18 78.6(2) . . . . no
C17 Ti1 C14 C18 37.7(2) . . . . no
C18 C14 C15 C16 0.8(4) . . . . no
Ti1 C14 C15 C16 65.9(2) . . . . no
C18 C14 C15 Ti1 -65.1(2) . . . . no
O2 Ti1 C15 C16 172.9(2) . . . . no
O1 Ti1 C15 C16 -0.9(3) . . . . no
N1 Ti1 C15 C16 -107.4(2) . . . . no
Cl2 Ti1 C15 C16 82.4(2) . . . . no
C14 Ti1 C15 C16 -115.4(3) . . . . no
C18 Ti1 C15 C16 -78.2(2) . . . . no
C17 Ti1 C15 C16 -37.0(2) . . . . no
O2 Ti1 C15 C14 -71.7(2) . . . . no
O1 Ti1 C15 C14 114.5(2) . . . . no
N1 Ti1 C15 C14 8.0(3) . . . . no
Cl2 Ti1 C15 C14 -162.2(2) . . . . no
C18 Ti1 C15 C14 37.2(2) . . . . no
C16 Ti1 C15 C14 115.4(3) . . . . no
C17 Ti1 C15 C14 78.4(2) . . . . no
C14 C15 C16 C17 -0.1(4) . . . . no
Ti1 C15 C16 C17 65.2(2) . . . . no
C14 C15 C16 Ti1 -65.3(2) . . . . no
O2 Ti1 C16 C15 -8.7(3) . . . . no
O1 Ti1 C16 C15 179.2(2) . . . . no
N1 Ti1 C16 C15 112.3(2) . . . . no
Cl2 Ti1 C16 C15 -95.6(2) . . . . no
C14 Ti1 C16 C15 37.5(2) . . . . no
C18 Ti1 C16 C15 78.8(2) . . . . no
C17 Ti1 C16 C15 115.9(3) . . . . no
O2 Ti1 C16 C17 -124.6(2) . . . . no
O1 Ti1 C16 C17 63.3(2) . . . . no
N1 Ti1 C16 C17 -3.6(3) . . . . no
Cl2 Ti1 C16 C17 148.5(2) . . . . no
C14 Ti1 C16 C17 -78.4(2) . . . . no
C15 Ti1 C16 C17 -115.9(3) . . . . no
C18 Ti1 C16 C17 -37.1(2) . . . . no
C15 C16 C17 C18 -0.7(4) . . . . no
Ti1 C16 C17 C18 63.7(2) . . . . no
C15 C16 C17 Ti1 -64.3(2) . . . . no
O2 Ti1 C17 C16 84.1(3) . . . . no
O1 Ti1 C17 C16 -113.8(2) . . . . no
N1 Ti1 C17 C16 177.5(2) . . . . no
Cl2 Ti1 C17 C16 -34.6(2) . . . . no
C14 Ti1 C17 C16 78.4(2) . . . . no
C15 Ti1 C17 C16 37.1(2) . . . . no
C18 Ti1 C17 C16 116.1(3) . . . . no
O2 Ti1 C17 C18 -32.0(3) . . . . no
O1 Ti1 C17 C18 130.0(2) . . . . no
N1 Ti1 C17 C18 61.4(2) . . . . no
Cl2 Ti1 C17 C18 -150.7(2) . . . . no
C14 Ti1 C17 C18 -37.8(2) . . . . no
C15 Ti1 C17 C18 -79.1(2) . . . . no
C16 Ti1 C17 C18 -116.1(3) . . . . no
C15 C14 C18 C17 -1.2(4) . . . . no
Ti1 C14 C18 C17 -66.2(2) . . . . no
C15 C14 C18 Ti1 65.0(2) . . . . no
C16 C17 C18 C14 1.2(4) . . . . no
Ti1 C17 C18 C14 65.3(2) . . . . no
C16 C17 C18 Ti1 -64.2(2) . . . . no
O2 Ti1 C18 C14 43.1(2) . . . . no
O1 Ti1 C18 C14 -164.2(2) . . . . no
N1 Ti1 C18 C14 124.1(2) . . . . no
Cl2 Ti1 C18 C14 -69.2(3) . . . . no
C15 Ti1 C18 C14 -37.2(2) . . . . no
C16 Ti1 C18 C14 -78.0(2) . . . . no
C17 Ti1 C18 C14 -114.8(3) . . . . no
O2 Ti1 C18 C17 157.9(2) . . . . no
O1 Ti1 C18 C17 -49.3(2) . . . . no
N1 Ti1 C18 C17 -121.1(2) . . . . no
Cl2 Ti1 C18 C17 45.7(3) . . . . no
C14 Ti1 C18 C17 114.8(3) . . . . no
C15 Ti1 C18 C17 77.6(2) . . . . no
C16 Ti1 C18 C17 36.8(2) . . . . no
O2 Ti2 C19 C20 118.8(2) . . . . no
Cl3 Ti2 C19 C20 12.7(3) . . . . no
Cl4 Ti2 C19 C20 -135.1(2) . . . . no
C23 Ti2 C19 C20 -116.0(4) . . . . no
C22 Ti2 C19 C20 -78.2(3) . . . . no
C21 Ti2 C19 C20 -38.0(2) . . . . no
O2 Ti2 C19 C23 -125.2(3) . . . . no
Cl3 Ti2 C19 C23 128.7(2) . . . . no
Cl4 Ti2 C19 C23 -19.1(3) . . . . no
C20 Ti2 C19 C23 116.0(4) . . . . no
C22 Ti2 C19 C23 37.7(2) . . . . no
C21 Ti2 C19 C23 78.0(3) . . . . no
C23 C19 C20 C21 2.1(4) . . . . no
Ti2 C19 C20 C21 67.6(3) . . . . no
C23 C19 C20 Ti2 -65.5(3) . . . . no
O2 Ti2 C20 C19 -65.0(3) . . . . no
Cl3 Ti2 C20 C19 -170.0(2) . . . . no
Cl4 Ti2 C20 C19 76.2(3) . . . . no
C23 Ti2 C20 C19 37.6(2) . . . . no
C22 Ti2 C20 C19 78.5(3) . . . . no
C21 Ti2 C20 C19 114.5(4) . . . . no
O2 Ti2 C20 C21 -179.5(3) . . . . no
Cl3 Ti2 C20 C21 75.4(3) . . . . no
Cl4 Ti2 C20 C21 -38.3(4) . . . . no
C19 Ti2 C20 C21 -114.5(4) . . . . no
C23 Ti2 C20 C21 -77.0(3) . . . . no
C22 Ti2 C20 C21 -36.1(3) . . . . no
C19 C20 C21 C22 -1.6(4) . . . . no
Ti2 C20 C21 C22 63.8(3) . . . . no
C19 C20 C21 Ti2 -65.4(3) . . . . no
O2 Ti2 C21 C22 -116.1(3) . . . . no
Cl3 Ti2 C21 C22 138.7(3) . . . . no
Cl4 Ti2 C21 C22 39.8(3) . . . . no
C19 Ti2 C21 C22 -78.9(3) . . . . no
C20 Ti2 C21 C22 -116.7(4) . . . . no
C23 Ti2 C21 C22 -36.8(3) . . . . no
O2 Ti2 C21 C20 0.7(4) . . . . no
Cl3 Ti2 C21 C20 -104.6(3) . . . . no
Cl4 Ti2 C21 C20 156.5(3) . . . . no
C19 Ti2 C21 C20 37.9(3) . . . . no
C23 Ti2 C21 C20 80.0(3) . . . . no
C22 Ti2 C21 C20 116.7(4) . . . . no
C20 C21 C22 C23 0.5(4) . . . . no
Ti2 C21 C22 C23 62.4(2) . . . . no
C20 C21 C22 Ti2 -62.0(3) . . . . no
O2 Ti2 C22 C21 106.9(3) . . . . no
Cl3 Ti2 C22 C21 -44.6(3) . . . . no
Cl4 Ti2 C22 C21 -144.2(3) . . . . no
C19 Ti2 C22 C21 78.4(3) . . . . no
C20 Ti2 C22 C21 37.1(3) . . . . no
C23 Ti2 C22 C21 117.0(4) . . . . no
O2 Ti2 C22 C23 -10.1(3) . . . . no
Cl3 Ti2 C22 C23 -161.6(2) . . . . no
Cl4 Ti2 C22 C23 98.8(2) . . . . no
C19 Ti2 C22 C23 -38.6(3) . . . . no
C20 Ti2 C22 C23 -79.9(3) . . . . no
C21 Ti2 C22 C23 -117.0(4) . . . . no
C21 C22 C23 C19 0.8(4) . . . . no
Ti2 C22 C23 C19 65.0(2) . . . . no
C21 C22 C23 Ti2 -64.2(3) . . . . no
C20 C19 C23 C22 -1.8(4) . . . . no
Ti2 C19 C23 C22 -67.4(3) . . . . no
C20 C19 C23 Ti2 65.6(3) . . . . no
O2 Ti2 C23 C22 173.5(2) . . . . no
Cl3 Ti2 C23 C22 28.7(3) . . . . no
Cl4 Ti2 C23 C22 -81.2(2) . . . . no
C19 Ti2 C23 C22 114.1(4) . . . . no
C20 Ti2 C23 C22 77.2(3) . . . . no
C21 Ti2 C23 C22 36.0(2) . . . . no
O2 Ti2 C23 C19 59.4(3) . . . . no
Cl3 Ti2 C23 C19 -85.4(3) . . . . no
Cl4 Ti2 C23 C19 164.7(3) . . . . no
C20 Ti2 C23 C19 -36.9(2) . . . . no
C22 Ti2 C23 C19 -114.1(4) . . . . no
C21 Ti2 C23 C19 -78.1(3) . . . . no
