#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008697.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_7008697
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         'C18 H10 Cl2 F5 N O Ti'
_chemical_formula_sum            'C18 H10 Cl2 F5 N O Ti'
_chemical_formula_weight         470.07
_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-97
_cell_angle_alpha                90.605(8)
_cell_angle_beta                 106.216(9)
_cell_angle_gamma                112.989(8)
_cell_formula_units_Z            2
_cell_length_a                   9.068(1)
_cell_length_b                   10.0972(7)
_cell_length_c                   11.086(2)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      6.12
_cell_volume                     889.0(2)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on \k-goniostat
;
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7578
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2416
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506079f.txt
_cod_data_source_block           tropI
_cod_database_code               7008697
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 0.05405(6) 0.24160(5) 0.25069(4) 0.02605(15) Uani 1 1 d . . .
Cl1 Cl -0.01418(11) 0.00613(7) 0.29743(8) 0.0470(2) Uani 1 1 d . . .
Cl2 Cl -0.23136(10) 0.18572(8) 0.15817(7) 0.0457(2) Uani 1 1 d . . .
F1 F 0.0994(2) -0.08316(16) 0.07671(16) 0.0483(5) Uani 1 1 d . . .
F2 F 0.2433(3) -0.26596(17) 0.16957(18) 0.0635(6) Uani 1 1 d . . .
F3 F 0.5360(3) -0.1641(2) 0.36196(18) 0.0697(6) Uani 1 1 d . . .
F4 F 0.6882(2) 0.1224(2) 0.45901(17) 0.0619(5) Uani 1 1 d . . .
F5 F 0.5462(2) 0.30382(17) 0.36553(16) 0.0489(4) Uani 1 1 d . . .
O1 O 0.0833(2) 0.36186(17) 0.11294(16) 0.0302(4) Uani 1 1 d . . .
N1 N 0.2311(3) 0.2058(2) 0.17750(19) 0.0253(5) Uani 1 1 d . . .
C1 C 0.2420(4) -0.0327(3) 0.1723(3) 0.0333(7) Uani 1 1 d . . .
C2 C 0.3166(4) -0.1251(3) 0.2189(3) 0.0403(8) Uani 1 1 d . . .
C3 C 0.4642(4) -0.0736(3) 0.3156(3) 0.0413(8) Uani 1 1 d . . .
C4 C 0.5413(4) 0.0703(3) 0.3659(3) 0.0390(7) Uani 1 1 d . . .
C5 C 0.4655(4) 0.1620(3) 0.3182(3) 0.0318(7) Uani 1 1 d . . .
C6 C 0.3137(4) 0.1128(3) 0.2233(2) 0.0269(6) Uani 1 1 d . . .
C7 C 0.2601(3) 0.2667(2) 0.0737(2) 0.0236(6) Uani 1 1 d . . .
C8 C 0.3577(4) 0.2389(3) 0.0080(3) 0.0386(7) Uani 1 1 d . . .
H8 H 0.4052 0.1755 0.0418 0.039 Uiso 1 1 calc R . .
C9 C 0.3950(4) 0.2908(3) -0.0995(3) 0.0461(8) Uani 1 1 d . . .
H9 H 0.4623 0.2557 -0.1273 0.046 Uiso 1 1 calc R . .
C10 C 0.3487(4) 0.3860(3) -0.1719(3) 0.0482(9) Uani 1 1 d . . .
H10 H 0.3858 0.4050 -0.2426 0.048 Uiso 1 1 calc R . .
C11 C 0.2534(4) 0.4559(3) -0.1508(3) 0.0452(8) Uani 1 1 d . . .
H11 H 0.2383 0.5198 -0.2079 0.045 Uiso 1 1 calc R . .
C12 C 0.1764(4) 0.4456(3) -0.0575(3) 0.0350(7) Uani 1 1 d . . .
H12 H 0.1188 0.5047 -0.0604 0.035 Uiso 1 1 calc R . .
C13 C 0.1727(3) 0.3604(2) 0.0391(2) 0.0262(6) Uani 1 1 d . . .
C14 C 0.2753(4) 0.4429(3) 0.3865(3) 0.0496(9) Uani 1 1 d . . .
H14 H 0.3709 0.4929 0.3626 0.050 Uiso 1 1 calc R . .
C15 C 0.1326(4) 0.4721(3) 0.3608(3) 0.0447(8) Uani 1 1 d . . .
H15 H 0.1158 0.5450 0.3160 0.045 Uiso 1 1 calc R . .
C16 C 0.0197(4) 0.3740(3) 0.4136(3) 0.0432(8) Uani 1 1 d . . .
H16 H -0.0856 0.3700 0.4103 0.043 Uiso 1 1 calc R . .
C17 C 0.0908(5) 0.2830(3) 0.4718(3) 0.0494(9) Uani 1 1 d . . .
H17 H 0.0421 0.2076 0.5149 0.049 Uiso 1 1 calc R . .
C18 C 0.2486(5) 0.3248(3) 0.4544(3) 0.0518(9) Uani 1 1 d . . .
H18 H 0.3231 0.2814 0.4831 0.052 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_
_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 N1 72.69(7) . . no
O1 Ti1 Cl1 143.06(6) . . no
N1 Ti1 Cl1 84.67(5) . . no
O1 Ti1 Cl2 84.29(6) . . no
N1 Ti1 Cl2 131.10(6) . . no
Cl1 Ti1 Cl2 89.51(3) . . no
O1 Ti1 C14 86.31(10) . . no
N1 Ti1 C14 89.12(10) . . no
Cl1 Ti1 C14 122.87(9) . . no
Cl2 Ti1 C14 132.57(9) . . no
O1 Ti1 C18 120.03(11) . . no
N1 Ti1 C18 92.05(10) . . no
Cl1 Ti1 C18 88.85(8) . . no
Cl2 Ti1 C18 136.42(9) . . no
C14 Ti1 C18 34.60(11) . . no
O1 Ti1 C15 80.03(9) . . no
N1 Ti1 C15 118.60(10) . . no
Cl1 Ti1 C15 136.91(8) . . no
Cl2 Ti1 C15 98.16(9) . . no
C14 Ti1 C15 34.41(10) . . no
C18 Ti1 C15 56.97(11) . . no
O1 Ti1 C17 136.40(9) . . no
N1 Ti1 C17 123.79(11) . . no
Cl1 Ti1 C17 80.48(8) . . no
Cl2 Ti1 C17 102.76(9) . . no
C14 Ti1 C17 57.06(11) . . no
C18 Ti1 C17 34.28(11) . . no
C15 Ti1 C17 56.45(10) . . no
O1 Ti1 C16 108.20(8) . . no
N1 Ti1 C16 145.26(10) . . no
Cl1 Ti1 C16 107.00(7) . . no
Cl2 Ti1 C16 82.55(8) . . no
C14 Ti1 C16 56.83(11) . . no
C18 Ti1 C16 56.58(11) . . no
C15 Ti1 C16 33.93(9) . . no
C17 Ti1 C16 33.67(10) . . no
C13 O1 Ti1 125.04(14) . . no
C7 N1 C6 116.34(19) . . no
C7 N1 Ti1 118.19(15) . . no
C6 N1 Ti1 125.29(15) . . no
F1 C1 C2 119.6(2) . . no
F1 C1 C6 119.2(2) . . no
C2 C1 C6 121.2(3) . . no
F2 C2 C3 120.0(3) . . no
F2 C2 C1 120.1(3) . . no
C3 C2 C1 119.9(3) . . no
F3 C3 C2 119.9(3) . . no
F3 C3 C4 119.5(3) . . no
C2 C3 C4 120.6(3) . . no
F4 C4 C3 120.9(3) . . no
F4 C4 C5 120.1(3) . . no
C3 C4 C5 119.0(3) . . no
F5 C5 C6 119.9(2) . . no
F5 C5 C4 118.1(3) . . no
C6 C5 C4 122.0(3) . . no
C5 C6 C1 117.2(2) . . no
C5 C6 N1 122.2(2) . . no
C1 C6 N1 120.5(3) . . no
N1 C7 C8 124.0(2) . . no
N1 C7 C13 110.8(2) . . no
C8 C7 C13 125.2(2) . . no
C9 C8 C7 130.0(3) . . no
C9 C8 H8 115.0 . . no
C7 C8 H8 115.0 . . no
C10 C9 C8 130.4(3) . . no
C10 C9 H9 114.8 . . no
C8 C9 H9 114.8 . . no
C11 C10 C9 126.9(3) . . no
C11 C10 H10 116.6 . . no
C9 C10 H10 116.6 . . no
C10 C11 C12 129.8(3) . . no
C10 C11 H11 115.1 . . no
C12 C11 H11 115.1 . . no
C13 C12 C11 129.4(2) . . no
C13 C12 H12 115.3 . . no
C11 C12 H12 115.3 . . no
O1 C13 C12 119.1(2) . . no
O1 C13 C7 112.8(2) . . no
C12 C13 C7 128.1(2) . . no
C15 C14 C18 107.4(3) . . no
C15 C14 Ti1 73.53(18) . . no
C18 C14 Ti1 72.77(18) . . no
C15 C14 H14 126.3 . . no
C18 C14 H14 126.3 . . no
Ti1 C14 H14 119.3 . . no
C16 C15 C14 108.4(3) . . no
C16 C15 Ti1 74.37(15) . . no
C14 C15 Ti1 72.05(16) . . no
C16 C15 H15 125.8 . . no
C14 C15 H15 125.8 . . no
Ti1 C15 H15 119.6 . . no
C17 C16 C15 108.2(3) . . no
C17 C16 Ti1 72.98(15) . . no
C15 C16 Ti1 71.71(15) . . no
C17 C16 H16 125.9 . . no
C15 C16 H16 125.9 . . no
Ti1 C16 H16 121.2 . . no
C16 C17 C18 107.7(3) . . no
C16 C17 Ti1 73.36(16) . . no
C18 C17 Ti1 71.06(17) . . no
C16 C17 H17 126.1 . . no
C18 C17 H17 126.1 . . no
Ti1 C17 H17 121.2 . . no
C14 C18 C17 108.3(3) . . no
C14 C18 Ti1 72.63(18) . . no
C17 C18 Ti1 74.65(19) . . no
C14 C18 H18 125.9 . . no
C17 C18 H18 125.9 . . no
Ti1 C18 H18 118.7 . . 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 O1 1.9725(16) . no
Ti1 N1 2.131(2) . no
Ti1 Cl1 2.3152(7) . no
Ti1 Cl2 2.3308(10) . no
Ti1 C14 2.342(3) . no
Ti1 C18 2.344(3) . no
Ti1 C15 2.361(2) . no
Ti1 C17 2.390(3) . no
Ti1 C16 2.395(2) . no
F1 C1 1.328(3) . no
F2 C2 1.344(3) . no
F3 C3 1.346(3) . no
F4 C4 1.338(3) . no
F5 C5 1.346(3) . no
O1 C13 1.307(3) . no
N1 C7 1.353(3) . no
N1 C6 1.431(3) . no
C1 C2 1.379(4) . no
C1 C6 1.390(3) . no
C2 C3 1.362(4) . no
C3 C4 1.372(4) . no
C4 C5 1.384(4) . no
C5 C6 1.376(4) . no
C7 C8 1.394(3) . no
C7 C13 1.446(3) . no
C8 C9 1.382(4) . no
C8 H8 0.9300 . no
C9 C10 1.373(4) . no
C9 H9 0.9300 . no
C10 C11 1.373(4) . no
C10 H10 0.9300 . no
C11 C12 1.384(3) . no
C11 H11 0.9300 . no
C12 C13 1.381(3) . no
C12 H12 0.9300 . no
C14 C15 1.391(4) . no
C14 C18 1.393(4) . no
C14 H14 0.9300 . no
C15 C16 1.388(4) . no
C15 H15 0.9300 . no
C16 C17 1.385(4) . no
C16 H16 0.9300 . no
C17 C18 1.396(4) . no
C17 H17 0.9300 . no
C18 H18 0.9300 . 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
N1 Ti1 O1 C13 5.4(2) . . . . no
Cl1 Ti1 O1 C13 -49.4(2) . . . . no
Cl2 Ti1 O1 C13 -130.9(2) . . . . no
C14 Ti1 O1 C13 95.6(2) . . . . no
C18 Ti1 O1 C13 87.5(2) . . . . no
C15 Ti1 O1 C13 129.7(2) . . . . no
C17 Ti1 O1 C13 126.5(2) . . . . no
C16 Ti1 O1 C13 148.9(2) . . . . no
O1 Ti1 N1 C7 -6.03(17) . . . . no
Cl1 Ti1 N1 C7 144.42(18) . . . . no
Cl2 Ti1 N1 C7 59.75(19) . . . . no
C14 Ti1 N1 C7 -92.44(19) . . . . no
C18 Ti1 N1 C7 -126.92(19) . . . . no
C15 Ti1 N1 C7 -73.9(2) . . . . no
C17 Ti1 N1 C7 -140.79(18) . . . . no
C16 Ti1 N1 C7 -103.2(2) . . . . no
O1 Ti1 N1 C6 179.0(2) . . . . no
Cl1 Ti1 N1 C6 -30.52(19) . . . . no
Cl2 Ti1 N1 C6 -115.19(19) . . . . no
C14 Ti1 N1 C6 92.6(2) . . . . no
C18 Ti1 N1 C6 58.1(2) . . . . no
C15 Ti1 N1 C6 111.1(2) . . . . no
C17 Ti1 N1 C6 44.3(2) . . . . no
C16 Ti1 N1 C6 81.9(2) . . . . no
F1 C1 C2 F2 -1.4(4) . . . . no
C6 C1 C2 F2 178.8(2) . . . . no
F1 C1 C2 C3 179.0(3) . . . . no
C6 C1 C2 C3 -0.8(4) . . . . no
F2 C2 C3 F3 -0.3(4) . . . . no
C1 C2 C3 F3 179.3(2) . . . . no
F2 C2 C3 C4 179.3(2) . . . . no
C1 C2 C3 C4 -1.1(4) . . . . no
F3 C3 C4 F4 1.1(4) . . . . no
C2 C3 C4 F4 -178.5(3) . . . . no
F3 C3 C4 C5 -179.4(2) . . . . no
C2 C3 C4 C5 1.0(4) . . . . no
F4 C4 C5 F5 2.0(4) . . . . no
C3 C4 C5 F5 -177.6(2) . . . . no
F4 C4 C5 C6 -179.4(2) . . . . no
C3 C4 C5 C6 1.1(4) . . . . no
F5 C5 C6 C1 175.8(2) . . . . no
C4 C5 C6 C1 -2.9(4) . . . . no
F5 C5 C6 N1 -4.2(4) . . . . no
C4 C5 C6 N1 177.1(2) . . . . no
F1 C1 C6 C5 -177.0(2) . . . . no
C2 C1 C6 C5 2.7(4) . . . . no
F1 C1 C6 N1 2.9(4) . . . . no
C2 C1 C6 N1 -177.3(2) . . . . no
C7 N1 C6 C5 94.9(3) . . . . no
Ti1 N1 C6 C5 -90.1(3) . . . . no
C7 N1 C6 C1 -85.1(3) . . . . no
Ti1 N1 C6 C1 89.9(3) . . . . no
C6 N1 C7 C8 2.9(4) . . . . no
Ti1 N1 C7 C8 -172.5(2) . . . . no
C6 N1 C7 C13 -178.7(2) . . . . no
Ti1 N1 C7 C13 5.9(3) . . . . no
N1 C7 C8 C9 178.7(3) . . . . no
C13 C7 C8 C9 0.5(5) . . . . no
C7 C8 C9 C10 0.9(6) . . . . no
C8 C9 C10 C11 1.5(6) . . . . no
C9 C10 C11 C12 -2.6(6) . . . . no
C10 C11 C12 C13 -1.0(6) . . . . no
Ti1 O1 C13 C12 177.1(2) . . . . no
Ti1 O1 C13 C7 -3.9(3) . . . . no
C11 C12 C13 O1 -176.1(3) . . . . no
C11 C12 C13 C7 5.1(5) . . . . no
N1 C7 C13 O1 -1.7(3) . . . . no
C8 C7 C13 O1 176.7(3) . . . . no
N1 C7 C13 C12 177.2(3) . . . . no
C8 C7 C13 C12 -4.4(4) . . . . no
O1 Ti1 C14 C15 77.70(18) . . . . no
N1 Ti1 C14 C15 150.41(18) . . . . no
Cl1 Ti1 C14 C15 -126.52(16) . . . . no
Cl2 Ti1 C14 C15 -1.1(2) . . . . no
C18 Ti1 C14 C15 -114.7(3) . . . . no
C17 Ti1 C14 C15 -77.31(19) . . . . no
C16 Ti1 C14 C15 -36.89(16) . . . . no
O1 Ti1 C14 C18 -167.60(19) . . . . no
N1 Ti1 C14 C18 -94.9(2) . . . . no
Cl1 Ti1 C14 C18 -11.8(2) . . . . no
Cl2 Ti1 C14 C18 113.62(19) . . . . no
C15 Ti1 C14 C18 114.7(3) . . . . no
C17 Ti1 C14 C18 37.38(18) . . . . no
C16 Ti1 C14 C18 77.8(2) . . . . no
C18 C14 C15 C16 0.6(3) . . . . no
Ti1 C14 C15 C16 66.0(2) . . . . no
C18 C14 C15 Ti1 -65.4(2) . . . . no
O1 Ti1 C15 C16 146.1(2) . . . . no
N1 Ti1 C15 C16 -150.03(18) . . . . no
Cl1 Ti1 C15 C16 -34.7(3) . . . . no
Cl2 Ti1 C15 C16 63.38(19) . . . . no
C14 Ti1 C15 C16 -115.8(3) . . . . no
C18 Ti1 C15 C16 -77.8(2) . . . . no
C17 Ti1 C15 C16 -36.55(19) . . . . no
O1 Ti1 C15 C14 -98.11(19) . . . . no
N1 Ti1 C15 C14 -34.2(2) . . . . no
Cl1 Ti1 C15 C14 81.1(2) . . . . no
Cl2 Ti1 C15 C14 179.20(17) . . . . no
C18 Ti1 C15 C14 37.97(19) . . . . no
C17 Ti1 C15 C14 79.3(2) . . . . no
C16 Ti1 C15 C14 115.8(3) . . . . no
C14 C15 C16 C17 -0.2(3) . . . . no
Ti1 C15 C16 C17 64.3(2) . . . . no
C14 C15 C16 Ti1 -64.5(2) . . . . no
O1 Ti1 C16 C17 -151.82(19) . . . . no
N1 Ti1 C16 C17 -66.1(3) . . . . no
Cl1 Ti1 C16 C17 39.5(2) . . . . no
Cl2 Ti1 C16 C17 126.7(2) . . . . no
C14 Ti1 C16 C17 -79.0(2) . . . . no
C18 Ti1 C16 C17 -37.35(19) . . . . no
C15 Ti1 C16 C17 -116.5(3) . . . . no
O1 Ti1 C16 C15 -35.4(2) . . . . no
N1 Ti1 C16 C15 50.3(3) . . . . no
Cl1 Ti1 C16 C15 156.00(18) . . . . no
Cl2 Ti1 C16 C15 -116.81(19) . . . . no
C14 Ti1 C16 C15 37.43(19) . . . . no
C18 Ti1 C16 C15 79.1(2) . . . . no
C17 Ti1 C16 C15 116.5(3) . . . . no
C15 C16 C17 C18 -0.3(3) . . . . no
Ti1 C16 C17 C18 63.2(2) . . . . no
C15 C16 C17 Ti1 -63.5(2) . . . . no
O1 Ti1 C17 C16 40.6(3) . . . . no
N1 Ti1 C17 C16 141.16(18) . . . . no
Cl1 Ti1 C17 C16 -141.9(2) . . . . no
Cl2 Ti1 C17 C16 -54.6(2) . . . . no
C14 Ti1 C17 C16 78.3(2) . . . . no
C18 Ti1 C17 C16 116.0(3) . . . . no
C15 Ti1 C17 C16 36.84(19) . . . . no
O1 Ti1 C17 C18 -75.4(2) . . . . no
N1 Ti1 C17 C18 25.2(2) . . . . no
Cl1 Ti1 C17 C18 102.12(17) . . . . no
Cl2 Ti1 C17 C18 -170.56(16) . . . . no
C14 Ti1 C17 C18 -37.73(18) . . . . no
C15 Ti1 C17 C18 -79.16(19) . . . . no
C16 Ti1 C17 C18 -116.0(3) . . . . no
C15 C14 C18 C17 -0.8(3) . . . . no
Ti1 C14 C18 C17 -66.7(2) . . . . no
C15 C14 C18 Ti1 65.9(2) . . . . no
C16 C17 C18 C14 0.7(3) . . . . no
Ti1 C17 C18 C14 65.4(2) . . . . no
C16 C17 C18 Ti1 -64.7(2) . . . . no
O1 Ti1 C18 C14 14.3(2) . . . . no
N1 Ti1 C18 C14 85.47(19) . . . . no
Cl1 Ti1 C18 C14 170.09(19) . . . . no
Cl2 Ti1 C18 C14 -101.8(2) . . . . no
C15 Ti1 C18 C14 -37.76(17) . . . . no
C17 Ti1 C18 C14 -115.2(3) . . . . no
C16 Ti1 C18 C14 -78.6(2) . . . . no
O1 Ti1 C18 C17 129.57(17) . . . . no
N1 Ti1 C18 C17 -159.29(17) . . . . no
Cl1 Ti1 C18 C17 -74.67(17) . . . . no
Cl2 Ti1 C18 C17 13.4(2) . . . . no
C14 Ti1 C18 C17 115.2(3) . . . . no
C15 Ti1 C18 C17 77.48(18) . . . . no
C16 Ti1 C18 C17 36.66(16) . . . . no
