#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/22/4302247.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_4302247
loop_
_publ_author_name
'Irfan Saeed'
'Shohei Katao'
'Kotohiro Nomura'
_publ_contact_author_email       nomurak@ms.naist.jp
_publ_contact_author_fax         +81-743-72-6049
_publ_contact_author_name        'Kotohiro NOMURA'
_publ_contact_author_phone       +81-743-72-6041
_publ_section_title
;
Synthesis and Structural Analysis of Half-Titanocenes Containing
η2-Pyrazolato Ligands, and Their Use in Catalysis for Ethylene
Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5011
_journal_page_last               5020
_journal_paper_doi               10.1021/ic9004246
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C15 H22 Cl2 N2 Ti '
_chemical_formula_sum            'C15 H22 Cl2 N2 Ti'
_chemical_formula_weight         349.16
_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'
_cell_angle_alpha                150.1719(11)
_cell_angle_beta                 98.2421(16)
_cell_angle_gamma                94.2879(15)
_cell_formula_units_Z            2
_cell_length_a                   7.6897(4)
_cell_length_b                   15.4162(7)
_cell_length_c                   15.6337(8)
_cell_measurement_reflns_used    6593
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     834.34(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6930
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2831
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0026Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2826
_reflns_number_total             3041
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic9004246_si_003_2.cif
_cod_data_source_block           '_IS2-30'
_cod_original_cell_volume        834.34(7)
_cod_original_formula_sum        'C15 H22 Cl2 N2 Ti '
_cod_database_code               4302247
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Ti(1) Ti 0.00617(4) 0.04163(4) 0.29208(4) 0.01961(10) Uani 1.00 1 d . . .
Cl(1) Cl -0.20400(7) -0.07060(7) 0.29435(7) 0.03364(14) Uani 1.00 1 d . . .
Cl(2) Cl -0.21792(6) 0.02360(7) 0.15840(7) 0.03181(14) Uani 1.00 1 d . . .
N(1) N 0.1592(2) 0.3227(2) 0.5182(2) 0.0243(3) Uani 1.00 1 d . . .
N(2) N 0.1631(2) 0.2873(2) 0.5747(2) 0.0249(3) Uani 1.00 1 d . . .
C(1) C 0.0270(2) -0.2587(2) 0.0467(2) 0.0252(4) Uani 1.00 1 d . . .
C(2) C 0.0331(2) -0.2134(2) -0.0016(2) 0.0246(4) Uani 1.00 1 d . . .
C(3) C 0.2008(2) -0.0443(2) 0.1399(2) 0.0253(4) Uani 1.00 1 d . . .
C(4) C 0.3017(2) 0.0123(2) 0.2744(2) 0.0258(4) Uani 1.00 1 d . . .
C(5) C 0.1922(2) -0.1181(2) 0.2191(2) 0.0262(4) Uani 1.00 1 d . . .
C(6) C -0.1193(3) -0.4340(2) -0.0730(3) 0.0392(5) Uani 1.00 1 d . . .
C(7) C -0.1044(3) -0.3349(3) -0.1814(2) 0.0381(5) Uani 1.00 1 d . . .
C(8) C 0.2685(3) 0.0530(3) 0.1441(3) 0.0413(6) Uani 1.00 1 d . . .
C(9) C 0.4912(2) 0.1753(3) 0.4394(3) 0.0410(4) Uani 1.00 1 d . . .
C(10) C 0.2441(3) -0.1106(3) 0.3220(3) 0.0420(6) Uani 1.00 1 d . . .
C(11) C 0.2798(2) 0.5036(2) 0.6662(2) 0.0280(4) Uani 1.00 1 d . . .
C(12) C 0.3613(2) 0.5875(2) 0.8210(2) 0.0296(4) Uani 1.00 1 d . . .
C(13) C 0.2863(2) 0.4458(2) 0.7570(2) 0.0272(4) Uani 1.00 1 d . . .
C(14) C 0.3091(3) 0.5865(3) 0.6508(3) 0.0436(6) Uani 1.00 1 d . . .
C(15) C 0.3256(3) 0.4514(3) 0.8582(3) 0.0416(5) Uani 1.00 1 d . . .
H(1) H -0.0974 -0.5445 -0.1841 0.043 Uiso 1.00 1 c R . .
H(2) H -0.1085 -0.4221 -0.0004 0.044 Uiso 1.00 1 c R . .
H(3) H -0.2470 -0.4489 -0.1122 0.044 Uiso 1.00 1 c R . .
H(4) H -0.0761 -0.4449 -0.2858 0.042 Uiso 1.00 1 c R . .
H(5) H -0.2347 -0.3774 -0.2055 0.042 Uiso 1.00 1 c R . .
H(6) H -0.0914 -0.2613 -0.1694 0.043 Uiso 1.00 1 c R . .
H(7) H 0.1639 0.0152 0.0654 0.060 Uiso 1.00 1 c R . .
H(8) H 0.3186 0.1872 0.2703 0.060 Uiso 1.00 1 c R . .
H(9) H 0.3661 0.0184 0.0991 0.060 Uiso 1.00 1 c R . .
H(10) H 0.5904 0.1414 0.3966 0.037 Uiso 1.00 1 c R . .
H(11) H 0.4929 0.2832 0.5013 0.037 Uiso 1.00 1 c R . .
H(12) H 0.5111 0.2053 0.5256 0.036 Uiso 1.00 1 c R . .
H(13) H 0.3078 0.0186 0.4545 0.057 Uiso 1.00 1 c R . .
H(14) H 0.1307 -0.1711 0.2952 0.058 Uiso 1.00 1 c R . .
H(15) H 0.3268 -0.1745 0.2815 0.058 Uiso 1.00 1 c R . .
H(16) H 0.4493 0.7141 0.9442 0.030 Uiso 1.00 1 c R . .
H(17) H 0.2884 0.4882 0.5245 0.056 Uiso 1.00 1 c R . .
H(18) H 0.2208 0.6434 0.6833 0.057 Uiso 1.00 1 c R . .
H(19) H 0.4367 0.6804 0.7348 0.056 Uiso 1.00 1 c R . .
H(20) H 0.3278 0.5666 0.9803 0.051 Uiso 1.00 1 c R . .
H(21) H 0.2275 0.3458 0.7880 0.051 Uiso 1.00 1 c R . .
H(22) H 0.4464 0.4454 0.8707 0.051 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Ti(1) Cl(2) 97.24(3) yes . . .
Cl(1) Ti(1) N(1) 123.90(8) yes . . .
Cl(1) Ti(1) N(2) 92.48(10) yes . . .
Cl(1) Ti(1) C(1) 84.02(9) yes . . .
Cl(1) Ti(1) C(2) 111.18(9) yes . . .
Cl(1) Ti(1) C(3) 142.12(9) yes . . .
Cl(1) Ti(1) C(4) 125.27(13) yes . . .
Cl(1) Ti(1) C(5) 91.19(10) yes . . .
Cl(2) Ti(1) N(1) 91.27(9) yes . . .
Cl(2) Ti(1) N(2) 122.05(9) yes . . .
Cl(2) Ti(1) C(1) 109.02(8) yes . . .
Cl(2) Ti(1) C(2) 84.52(9) yes . . .
Cl(2) Ti(1) C(3) 95.22(10) yes . . .
Cl(2) Ti(1) C(4) 130.08(12) yes . . .
Cl(2) Ti(1) C(5) 142.15(7) yes . . .
N(1) Ti(1) N(2) 39.87(16) yes . . .
N(1) Ti(1) C(1) 143.78(7) yes . . .
N(1) Ti(1) C(2) 124.82(12) yes . . .
N(1) Ti(1) C(3) 91.31(9) yes . . .
N(1) Ti(1) C(4) 85.67(7) yes . . .
N(1) Ti(1) C(5) 114.21(7) yes . . .
N(2) Ti(1) C(1) 128.82(12) yes . . .
N(2) Ti(1) C(2) 142.56(6) yes . . .
N(2) Ti(1) C(3) 110.63(7) yes . . .
N(2) Ti(1) C(4) 84.52(6) yes . . .
N(2) Ti(1) C(5) 94.19(9) yes . . .
C(1) Ti(1) C(2) 34.45(16) yes . . .
C(1) Ti(1) C(3) 58.10(13) yes . . .
C(1) Ti(1) C(4) 58.23(7) yes . . .
C(1) Ti(1) C(5) 35.22(7) yes . . .
C(2) Ti(1) C(3) 35.06(7) yes . . .
C(2) Ti(1) C(4) 58.23(7) yes . . .
C(2) Ti(1) C(5) 58.18(13) yes . . .
C(3) Ti(1) C(4) 35.28(14) yes . . .
C(3) Ti(1) C(5) 58.64(16) yes . . .
C(4) Ti(1) C(5) 35.15(14) yes . . .
Ti(1) N(1) N(2) 69.58(13) yes . . .
Ti(1) N(1) C(11) 172.80(17) yes . . .
N(2) N(1) C(11) 108.5(2) yes . . .
Ti(1) N(2) N(1) 70.55(12) yes . . .
Ti(1) N(2) C(13) 172.82(15) yes . . .
N(1) N(2) C(13) 108.7(2) yes . . .
Ti(1) C(1) C(2) 72.85(14) yes . . .
Ti(1) C(1) C(5) 71.45(13) yes . . .
Ti(1) C(1) C(6) 125.56(16) yes . . .
C(2) C(1) C(5) 108.2(2) yes . . .
C(2) C(1) C(6) 124.9(2) yes . . .
C(5) C(1) C(6) 126.7(4) yes . . .
Ti(1) C(2) C(1) 72.70(14) yes . . .
Ti(1) C(2) C(3) 71.26(12) yes . . .
Ti(1) C(2) C(7) 126.31(16) yes . . .
C(1) C(2) C(3) 108.2(2) yes . . .
C(1) C(2) C(7) 124.9(2) yes . . .
C(3) C(2) C(7) 126.7(4) yes . . .
Ti(1) C(3) C(2) 73.68(16) yes . . .
Ti(1) C(3) C(4) 72.79(18) yes . . .
Ti(1) C(3) C(8) 121.99(18) yes . . .
C(2) C(3) C(4) 108.0(4) yes . . .
C(2) C(3) C(8) 126.9(3) yes . . .
C(4) C(3) C(8) 125.0(2) yes . . .
Ti(1) C(4) C(3) 71.93(13) yes . . .
Ti(1) C(4) C(5) 72.18(13) yes . . .
Ti(1) C(4) C(9) 123.05(12) yes . . .
C(3) C(4) C(5) 107.8(2) yes . . .
C(3) C(4) C(9) 125.9(4) yes . . .
C(5) C(4) C(9) 126.3(4) yes . . .
Ti(1) C(5) C(1) 73.33(17) yes . . .
Ti(1) C(5) C(4) 72.67(18) yes . . .
Ti(1) C(5) C(10) 120.69(17) yes . . .
C(1) C(5) C(4) 107.7(3) yes . . .
C(1) C(5) C(10) 126.5(3) yes . . .
C(4) C(5) C(10) 125.7(2) yes . . .
N(1) C(11) C(12) 108.3(4) yes . . .
N(1) C(11) C(14) 121.7(3) yes . . .
C(12) C(11) C(14) 130.0(2) yes . . .
C(11) C(12) C(13) 106.3(2) yes . . .
N(2) C(13) C(12) 108.1(4) yes . . .
N(2) C(13) C(15) 121.5(3) yes . . .
C(12) C(13) C(15) 130.41(18) yes . . .
C(1) C(6) H(1) 109.5 no . . .
C(1) C(6) H(2) 109.5 no . . .
C(1) C(6) H(3) 109.5 no . . .
H(1) C(6) H(2) 109.5 no . . .
H(1) C(6) H(3) 109.5 no . . .
H(2) C(6) H(3) 109.5 no . . .
C(2) C(7) H(4) 109.5 no . . .
C(2) C(7) H(5) 109.5 no . . .
C(2) C(7) H(6) 109.5 no . . .
H(4) C(7) H(5) 109.5 no . . .
H(4) C(7) H(6) 109.5 no . . .
H(5) C(7) H(6) 109.5 no . . .
C(3) C(8) H(7) 109.5 no . . .
C(3) C(8) H(8) 109.5 no . . .
C(3) C(8) H(9) 109.5 no . . .
H(7) C(8) H(8) 109.5 no . . .
H(7) C(8) H(9) 109.5 no . . .
H(8) C(8) H(9) 109.5 no . . .
C(4) C(9) H(10) 109.5 no . . .
C(4) C(9) H(11) 109.5 no . . .
C(4) C(9) H(12) 109.5 no . . .
H(10) C(9) H(11) 109.5 no . . .
H(10) C(9) H(12) 109.5 no . . .
H(11) C(9) H(12) 109.5 no . . .
C(5) C(10) H(13) 109.5 no . . .
C(5) C(10) H(14) 109.5 no . . .
C(5) C(10) H(15) 109.5 no . . .
H(13) C(10) H(14) 109.5 no . . .
H(13) C(10) H(15) 109.5 no . . .
H(14) C(10) H(15) 109.5 no . . .
C(11) C(12) H(16) 126.8 no . . .
C(13) C(12) H(16) 126.8 no . . .
C(11) C(14) H(17) 109.5 no . . .
C(11) C(14) H(18) 109.5 no . . .
C(11) C(14) H(19) 109.5 no . . .
H(17) C(14) H(18) 109.5 no . . .
H(17) C(14) H(19) 109.5 no . . .
H(18) C(14) H(19) 109.5 no . . .
C(13) C(15) H(20) 109.5 no . . .
C(13) C(15) H(21) 109.5 no . . .
C(13) C(15) H(22) 109.5 no . . .
H(20) C(15) H(21) 109.5 no . . .
H(20) C(15) H(22) 109.5 no . . .
H(21) C(15) H(22) 109.5 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti(1) Cl(1) 2.3047(13) yes . .
Ti(1) Cl(2) 2.3027(13) yes . .
Ti(1) C(1) 2.376(2) yes . .
Ti(1) C(2) 2.378(2) yes . .
Ti(1) C(3) 2.347(3) yes . .
Ti(1) C(4) 2.3581(19) yes . .
Ti(1) C(5) 2.352(3) yes . .
N(1) N(2) 1.381(6) yes . .
N(1) C(11) 1.339(2) yes . .
N(2) C(13) 1.337(2) yes . .
C(1) C(2) 1.408(7) yes . .
C(1) C(5) 1.431(2) yes . .
C(1) C(6) 1.496(4) yes . .
C(2) C(3) 1.423(2) yes . .
C(2) C(7) 1.497(4) yes . .
C(3) C(4) 1.426(6) yes . .
C(3) C(8) 1.492(8) yes . .
C(4) C(5) 1.422(6) yes . .
C(4) C(9) 1.4903(19) yes . .
C(5) C(10) 1.498(7) yes . .
C(11) C(12) 1.392(5) yes . .
C(11) C(14) 1.500(8) yes . .
C(12) C(13) 1.399(6) yes . .
C(13) C(15) 1.491(8) yes . .
C(6) H(1) 0.970 no . .
C(6) H(2) 0.970 no . .
C(6) H(3) 0.970 no . .
C(7) H(4) 0.970 no . .
C(7) H(5) 0.970 no . .
C(7) H(6) 0.970 no . .
C(8) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(8) H(9) 0.950 no . .
C(9) H(10) 0.950 no . .
C(9) H(11) 0.950 no . .
C(9) H(12) 0.950 no . .
C(10) H(13) 0.950 no . .
C(10) H(14) 0.950 no . .
C(10) H(15) 0.950 no . .
C(12) H(16) 0.940 no . .
C(14) H(17) 0.950 no . .
C(14) H(18) 0.950 no . .
C(14) H(19) 0.950 no . .
C(15) H(20) 0.950 no . .
C(15) H(21) 0.950 no . .
C(15) H(22) 0.950 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ti(1) N(1) 2.0310(19) ? . .
Ti(1) N(2) 2.0186(16) ? . .
Ti(1) C(11) 3.364(2) ? . .
Ti(1) C(13) 3.3494(18) ? . .
Cl(1) N(2) 3.129(2) ? . .
Cl(1) C(9) 3.598(3) ? . 1_455
Cl(2) N(1) 3.1040(16) ? . .
N(1) Ti(1) 2.0310(19) ? . .
N(1) Cl(2) 3.1040(16) ? . .
N(1) C(3) 3.139(2) ? . .
N(1) C(4) 2.994(3) ? . .
N(1) C(8) 3.456(4) ? . .
N(1) C(9) 3.180(3) ? . .
N(2) Ti(1) 2.0186(16) ? . .
N(2) Cl(1) 3.129(2) ? . .
N(2) C(3) 3.594(3) ? . .
N(2) C(4) 2.954(2) ? . .
N(2) C(5) 3.209(2) ? . .
N(2) C(9) 3.109(3) ? . .
N(2) C(10) 3.585(5) ? . .
C(2) C(12) 3.447(2) ? . 1_544
C(3) N(1) 3.139(2) ? . .
C(3) N(2) 3.594(3) ? . .
C(3) C(12) 3.509(2) ? . 1_544
C(4) N(1) 2.994(3) ? . .
C(4) N(2) 2.954(2) ? . .
C(5) N(2) 3.209(2) ? . .
C(8) N(1) 3.456(4) ? . .
C(9) Cl(1) 3.598(3) ? . 1_655
C(9) N(1) 3.180(3) ? . .
C(9) N(2) 3.109(3) ? . .
C(9) C(11) 3.546(4) ? . .
C(9) C(13) 3.439(3) ? . .
C(10) N(2) 3.585(5) ? . .
C(11) Ti(1) 3.364(2) ? . .
C(11) C(9) 3.546(4) ? . .
C(12) C(2) 3.447(2) ? . 1_566
C(12) C(3) 3.509(2) ? . 1_566
C(13) Ti(1) 3.3494(18) ? . .
C(13) C(9) 3.439(3) ? . .
Cl(1) H(10) 2.858 ? . 1_455
Cl(1) H(12) 3.598 ? . 1_455
Cl(1) H(13) 3.498 ? . 2_556
Cl(1) H(14) 3.542 ? . 2_556
Cl(1) H(16) 3.326 ? . 1_444
Cl(1) H(20) 3.553 ? . 1_444
Cl(1) H(21) 3.167 ? . 2_556
Cl(1) H(22) 3.594 ? . 1_444
Cl(2) H(7) 3.097 ? . 2_555
Cl(2) H(9) 3.175 ? . 1_455
Cl(2) H(9) 3.460 ? . 2_555
Cl(2) H(10) 3.095 ? . 1_455
Cl(2) H(16) 2.919 ? . 1_444
Cl(2) H(18) 3.236 ? . 2_566
Cl(2) H(19) 3.312 ? . 1_444
N(1) H(4) 3.002 ? . 1_566
N(1) H(8) 2.930 ? . .
N(1) H(11) 2.679 ? . .
N(1) H(12) 3.409 ? . .
N(2) H(1) 3.306 ? . 1_566
N(2) H(4) 3.442 ? . 1_566
N(2) H(11) 2.913 ? . .
N(2) H(12) 2.960 ? . .
N(2) H(13) 3.116 ? . .
C(1) H(20) 3.233 ? . 1_544
C(2) H(16) 3.447 ? . 1_544
C(3) H(16) 3.139 ? . 1_544
C(4) H(16) 3.218 ? . 1_544
C(5) H(20) 3.007 ? . 1_544
C(6) H(12) 3.218 ? . 1_444
C(6) H(14) 3.504 ? . 2_545
C(6) H(15) 3.541 ? . 2_545
C(6) H(20) 3.417 ? . 1_544
C(6) H(22) 3.283 ? . 1_444
C(7) H(7) 3.586 ? . 2_555
C(7) H(11) 3.325 ? . 1_444
C(7) H(17) 3.419 ? . 2_555
C(7) H(18) 3.355 ? . 1_544
C(8) H(6) 3.306 ? . 2_555
C(8) H(17) 3.281 ? . .
C(8) H(18) 3.446 ? . 1_544
C(8) H(19) 3.080 ? . 2_666
C(9) H(1) 3.437 ? . 1_666
C(9) H(3) 3.240 ? . 1_666
C(9) H(5) 3.296 ? . 1_666
C(10) H(1) 3.566 ? . 2_545
C(10) H(2) 3.577 ? . 2_545
C(10) H(20) 3.009 ? . 1_544
C(11) H(4) 2.927 ? . 1_566
C(11) H(5) 3.431 ? . 1_666
C(11) H(8) 3.249 ? . .
C(11) H(11) 2.779 ? . .
C(12) H(3) 3.293 ? . 1_666
C(12) H(4) 3.324 ? . 1_566
C(12) H(5) 3.259 ? . 1_666
C(12) H(9) 3.584 ? . 1_566
C(12) H(11) 3.081 ? . .
C(12) H(12) 3.563 ? . .
C(13) H(1) 3.190 ? . 1_566
C(13) H(3) 3.311 ? . 1_666
C(13) H(11) 3.133 ? . .
C(13) H(12) 3.050 ? . .
C(13) H(13) 3.480 ? . .
C(14) H(4) 3.384 ? . 1_566
C(14) H(5) 3.597 ? . 1_666
C(14) H(8) 3.153 ? . .
C(14) H(8) 3.452 ? . 2_666
C(14) H(9) 3.371 ? . 1_566
C(14) H(9) 3.497 ? . 2_666
C(14) H(11) 3.508 ? . .
C(15) H(1) 3.241 ? . 1_566
C(15) H(2) 3.260 ? . 2_556
C(15) H(3) 3.310 ? . 1_666
C(15) H(12) 3.489 ? . .
C(15) H(13) 3.305 ? . .
C(15) H(15) 3.288 ? . 1_566
C(15) H(20) 3.599 ? . 2_667
C(15) H(22) 3.053 ? . 2_667
H(1) N(2) 3.306 ? . 1_544
H(1) C(9) 3.437 ? . 1_444
H(1) C(10) 3.566 ? . 2_545
H(1) C(13) 3.190 ? . 1_544
H(1) C(15) 3.241 ? . 1_544
H(1) H(2) 3.533 ? . 2_545
H(1) H(10) 3.295 ? . 1_444
H(1) H(11) 3.579 ? . 1_444
H(1) H(12) 2.918 ? . 1_444
H(1) H(14) 2.966 ? . 2_545
H(1) H(15) 3.292 ? . 2_545
H(1) H(20) 3.057 ? . 1_544
H(1) H(21) 2.993 ? . 1_544
H(2) C(10) 3.577 ? . 2_545
H(2) C(15) 3.260 ? . 2_556
H(2) H(1) 3.533 ? . 2_545
H(2) H(2) 3.032 ? . 2_545
H(2) H(14) 3.172 ? . 2_545
H(2) H(15) 3.116 ? . 2_545
H(2) H(20) 3.415 ? . 1_544
H(2) H(20) 2.951 ? . 2_556
H(2) H(21) 2.739 ? . 2_556
H(2) H(22) 3.128 ? . 1_444
H(3) C(9) 3.240 ? . 1_444
H(3) C(12) 3.293 ? . 1_444
H(3) C(13) 3.311 ? . 1_444
H(3) C(15) 3.310 ? . 1_444
H(3) H(10) 3.512 ? . 1_444
H(3) H(11) 3.093 ? . 1_444
H(3) H(12) 2.658 ? . 1_444
H(3) H(16) 3.189 ? . 1_444
H(3) H(22) 2.604 ? . 1_444
H(4) N(1) 3.002 ? . 1_544
H(4) N(2) 3.442 ? . 1_544
H(4) C(11) 2.927 ? . 1_544
H(4) C(12) 3.324 ? . 1_544
H(4) C(14) 3.384 ? . 1_544
H(4) H(10) 3.296 ? . 1_444
H(4) H(11) 3.192 ? . 1_444
H(4) H(17) 3.287 ? . 2_555
H(4) H(18) 2.879 ? . 1_544
H(5) C(9) 3.296 ? . 1_444
H(5) C(11) 3.431 ? . 1_444
H(5) C(12) 3.259 ? . 1_444
H(5) C(14) 3.597 ? . 1_444
H(5) H(10) 3.403 ? . 1_444
H(5) H(11) 2.602 ? . 1_444
H(5) H(12) 3.424 ? . 1_444
H(5) H(16) 3.127 ? . 1_444
H(5) H(17) 3.534 ? . 2_555
H(5) H(19) 3.026 ? . 1_444
H(6) C(8) 3.306 ? . 2_555
H(6) H(7) 2.687 ? . 2_555
H(6) H(8) 3.080 ? . 2_555
H(6) H(17) 2.908 ? . 2_555
H(6) H(18) 3.077 ? . 1_544
H(6) H(19) 3.441 ? . 1_444
H(7) Cl(2) 3.097 ? . 2_555
H(7) C(7) 3.586 ? . 2_555
H(7) H(6) 2.687 ? . 2_555
H(7) H(7) 2.726 ? . 2_555
H(7) H(17) 3.433 ? . .
H(7) H(18) 3.233 ? . 1_544
H(7) H(19) 3.297 ? . 2_666
H(8) N(1) 2.930 ? . .
H(8) C(11) 3.249 ? . .
H(8) C(14) 3.153 ? . .
H(8) C(14) 3.452 ? . 2_666
H(8) H(6) 3.080 ? . 2_555
H(8) H(17) 2.411 ? . .
H(8) H(17) 3.402 ? . 2_666
H(8) H(19) 3.556 ? . .
H(8) H(19) 2.732 ? . 2_666
H(9) Cl(2) 3.175 ? . 1_655
H(9) Cl(2) 3.460 ? . 2_555
H(9) C(12) 3.584 ? . 1_544
H(9) C(14) 3.371 ? . 1_544
H(9) C(14) 3.497 ? . 2_666
H(9) H(16) 3.076 ? . 1_544
H(9) H(18) 2.945 ? . 1_544
H(9) H(18) 3.535 ? . 2_666
H(9) H(19) 3.115 ? . 1_544
H(9) H(19) 2.738 ? . 2_666
H(10) Cl(1) 2.858 ? . 1_655
H(10) Cl(2) 3.095 ? . 1_655
H(10) H(1) 3.295 ? . 1_666
H(10) H(3) 3.512 ? . 1_666
H(10) H(4) 3.296 ? . 1_666
H(10) H(5) 3.403 ? . 1_666
H(10) H(16) 3.239 ? . 1_544
H(11) N(1) 2.679 ? . .
H(11) N(2) 2.913 ? . .
H(11) C(7) 3.325 ? . 1_666
H(11) C(11) 2.779 ? . .
H(11) C(12) 3.081 ? . .
H(11) C(13) 3.133 ? . .
H(11) C(14) 3.508 ? . .
H(11) H(1) 3.579 ? . 1_666
H(11) H(3) 3.093 ? . 1_666
H(11) H(4) 3.192 ? . 1_666
H(11) H(5) 2.602 ? . 1_666
H(11) H(17) 3.394 ? . .
H(12) Cl(1) 3.598 ? . 1_655
H(12) N(1) 3.409 ? . .
H(12) N(2) 2.960 ? . .
H(12) C(6) 3.218 ? . 1_666
H(12) C(12) 3.563 ? . .
H(12) C(13) 3.050 ? . .
H(12) C(15) 3.489 ? . .
H(12) H(1) 2.918 ? . 1_666
H(12) H(3) 2.658 ? . 1_666
H(12) H(5) 3.424 ? . 1_666
H(12) H(15) 3.516 ? . 2_656
H(12) H(22) 3.075 ? . .
H(13) Cl(1) 3.498 ? . 2_556
H(13) N(2) 3.116 ? . .
H(13) C(13) 3.480 ? . .
H(13) C(15) 3.305 ? . .
H(13) H(13) 3.400 ? . 2_656
H(13) H(15) 3.027 ? . 2_656
H(13) H(21) 2.961 ? . .
H(13) H(22) 3.074 ? . .
H(14) Cl(1) 3.542 ? . 2_556
H(14) C(6) 3.504 ? . 2_545
H(14) H(1) 2.966 ? . 2_545
H(14) H(2) 3.172 ? . 2_545
H(14) H(20) 3.376 ? . 1_544
H(14) H(21) 2.884 ? . 2_556
H(15) C(6) 3.541 ? . 2_545
H(15) C(15) 3.288 ? . 1_544
H(15) H(1) 3.292 ? . 2_545
H(15) H(2) 3.116 ? . 2_545
H(15) H(12) 3.516 ? . 2_656
H(15) H(13) 3.027 ? . 2_656
H(15) H(15) 3.403 ? . 2_656
H(15) H(20) 2.347 ? . 1_544
H(15) H(22) 3.344 ? . 2_656
H(16) Cl(1) 3.326 ? . 1_666
H(16) Cl(2) 2.919 ? . 1_666
H(16) C(2) 3.447 ? . 1_566
H(16) C(3) 3.139 ? . 1_566
H(16) C(4) 3.218 ? . 1_566
H(16) H(3) 3.189 ? . 1_666
H(16) H(5) 3.127 ? . 1_666
H(16) H(9) 3.076 ? . 1_566
H(16) H(10) 3.239 ? . 1_566
H(17) C(7) 3.419 ? . 2_555
H(17) C(8) 3.281 ? . .
H(17) H(4) 3.287 ? . 2_555
H(17) H(5) 3.534 ? . 2_555
H(17) H(6) 2.908 ? . 2_555
H(17) H(7) 3.433 ? . .
H(17) H(8) 2.411 ? . .
H(17) H(8) 3.402 ? . 2_666
H(17) H(11) 3.394 ? . .
H(17) H(17) 3.512 ? . 2_666
H(17) H(19) 3.558 ? . 2_666
H(18) Cl(2) 3.236 ? . 2_566
H(18) C(7) 3.355 ? . 1_566
H(18) C(8) 3.446 ? . 1_566
H(18) H(4) 2.879 ? . 1_566
H(18) H(6) 3.077 ? . 1_566
H(18) H(7) 3.233 ? . 1_566
H(18) H(9) 2.945 ? . 1_566
H(18) H(9) 3.535 ? . 2_666
H(18) H(18) 3.484 ? . 2_566
H(19) Cl(2) 3.312 ? . 1_666
H(19) C(8) 3.080 ? . 2_666
H(19) H(5) 3.026 ? . 1_666
H(19) H(6) 3.441 ? . 1_666
H(19) H(7) 3.297 ? . 2_666
H(19) H(8) 3.556 ? . .
H(19) H(8) 2.732 ? . 2_666
H(19) H(9) 3.115 ? . 1_566
H(19) H(9) 2.738 ? . 2_666
H(19) H(17) 3.558 ? . 2_666
H(20) Cl(1) 3.553 ? . 1_666
H(20) C(1) 3.233 ? . 1_566
H(20) C(5) 3.007 ? . 1_566
H(20) C(6) 3.417 ? . 1_566
H(20) C(10) 3.009 ? . 1_566
H(20) C(15) 3.599 ? . 2_667
H(20) H(1) 3.057 ? . 1_566
H(20) H(2) 3.415 ? . 1_566
H(20) H(2) 2.951 ? . 2_556
H(20) H(14) 3.376 ? . 1_566
H(20) H(15) 2.347 ? . 1_566
H(20) H(22) 2.847 ? . 2_667
H(21) Cl(1) 3.167 ? . 2_556
H(21) H(1) 2.993 ? . 1_566
H(21) H(2) 2.739 ? . 2_556
H(21) H(13) 2.961 ? . .
H(21) H(14) 2.884 ? . 2_556
H(21) H(22) 3.205 ? . 2_667
H(22) Cl(1) 3.594 ? . 1_666
H(22) C(6) 3.283 ? . 1_666
H(22) C(15) 3.053 ? . 2_667
H(22) H(2) 3.128 ? . 1_666
H(22) H(3) 2.604 ? . 1_666
H(22) H(12) 3.075 ? . .
H(22) H(13) 3.074 ? . .
H(22) H(15) 3.344 ? . 2_656
H(22) H(20) 2.847 ? . 2_667
H(22) H(21) 3.205 ? . 2_667
H(22) H(22) 2.623 ? . 2_667
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl(1) Ti(1) N(1) N(2) 43.67(12) ? . . . .
Cl(1) Ti(1) N(1) C(11) 120(2) ? . . . .
Cl(1) Ti(1) N(2) N(1) -145.00(9) ? . . . .
Cl(1) Ti(1) N(2) C(13) 130(2) ? . . . .
Cl(1) Ti(1) C(1) C(2) 142.67(9) ? . . . .
Cl(1) Ti(1) C(1) C(5) -100.6(2) ? . . . .
Cl(1) Ti(1) C(1) C(6) 21.7(3) ? . . . .
Cl(1) Ti(1) C(2) C(1) -40.30(11) ? . . . .
Cl(1) Ti(1) C(2) C(3) -157.1(2) ? . . . .
Cl(1) Ti(1) C(2) C(7) 80.7(3) ? . . . .
Cl(1) Ti(1) C(3) C(2) 36.2(3) ? . . . .
Cl(1) Ti(1) C(3) C(4) -79.13(15) ? . . . .
Cl(1) Ti(1) C(3) C(8) 159.89(14) ? . . . .
Cl(1) Ti(1) C(4) C(3) 132.39(17) ? . . . .
Cl(1) Ti(1) C(4) C(5) 16.13(18) ? . . . .
Cl(1) Ti(1) C(4) C(9) -106.1(4) ? . . . .
Cl(1) Ti(1) C(5) C(1) 77.9(2) ? . . . .
Cl(1) Ti(1) C(5) C(4) -166.89(16) ? . . . .
Cl(1) Ti(1) C(5) C(10) -45.15(16) ? . . . .
Cl(2) Ti(1) N(1) N(2) 143.27(9) ? . . . .
Cl(2) Ti(1) N(1) C(11) -141(2) ? . . . .
Cl(2) Ti(1) N(2) N(1) -44.87(12) ? . . . .
Cl(2) Ti(1) N(2) C(13) -130(2) ? . . . .
Cl(2) Ti(1) C(1) C(2) 47.06(10) ? . . . .
Cl(2) Ti(1) C(1) C(5) 163.7(2) ? . . . .
Cl(2) Ti(1) C(1) C(6) -73.9(3) ? . . . .
Cl(2) Ti(1) C(2) C(1) -135.95(9) ? . . . .
Cl(2) Ti(1) C(2) C(3) 107.2(2) ? . . . .
Cl(2) Ti(1) C(2) C(7) -15.0(3) ? . . . .
Cl(2) Ti(1) C(3) C(2) -72.7(2) ? . . . .
Cl(2) Ti(1) C(3) C(4) 172.00(16) ? . . . .
Cl(2) Ti(1) C(3) C(8) 51.02(18) ? . . . .
Cl(2) Ti(1) C(4) C(3) -10.44(19) ? . . . .
Cl(2) Ti(1) C(4) C(5) -126.70(18) ? . . . .
Cl(2) Ti(1) C(4) C(9) 111.1(4) ? . . . .
Cl(2) Ti(1) C(5) C(1) -25.5(3) ? . . . .
Cl(2) Ti(1) C(5) C(4) 89.70(15) ? . . . .
Cl(2) Ti(1) C(5) C(10) -148.57(13) ? . . . .
N(1) Ti(1) N(2) C(13) -85(2) ? . . . .
N(2) Ti(1) N(1) C(11) 76(2) ? . . . .
N(1) Ti(1) C(1) C(2) -73.6(2) ? . . . .
N(1) Ti(1) C(1) C(5) 43.1(4) ? . . . .
N(1) Ti(1) C(1) C(6) 165.4(3) ? . . . .
C(1) Ti(1) N(1) N(2) -91.2(2) ? . . . .
C(1) Ti(1) N(1) C(11) -15(2) ? . . . .
N(1) Ti(1) C(2) C(1) 136.32(14) ? . . . .
N(1) Ti(1) C(2) C(3) 19.5(3) ? . . . .
N(1) Ti(1) C(2) C(7) -102.7(3) ? . . . .
C(2) Ti(1) N(1) N(2) -132.53(15) ? . . . .
C(2) Ti(1) N(1) C(11) -57(2) ? . . . .
N(1) Ti(1) C(3) C(2) -164.1(2) ? . . . .
N(1) Ti(1) C(3) C(4) 80.60(19) ? . . . .
N(1) Ti(1) C(3) C(8) -40.4(2) ? . . . .
C(3) Ti(1) N(1) N(2) -121.48(14) ? . . . .
C(3) Ti(1) N(1) C(11) -46(2) ? . . . .
N(1) Ti(1) C(4) C(3) -98.4(2) ? . . . .
N(1) Ti(1) C(4) C(5) 145.3(2) ? . . . .
N(1) Ti(1) C(4) C(9) 23.1(4) ? . . . .
C(4) Ti(1) N(1) N(2) -86.63(15) ? . . . .
C(4) Ti(1) N(1) C(11) -11(2) ? . . . .
N(1) Ti(1) C(5) C(1) -153.7(2) ? . . . .
N(1) Ti(1) C(5) C(4) -38.5(2) ? . . . .
N(1) Ti(1) C(5) C(10) 83.2(2) ? . . . .
C(5) Ti(1) N(1) N(2) -65.57(16) ? . . . .
C(5) Ti(1) N(1) C(11) 10(2) ? . . . .
N(2) Ti(1) C(1) C(2) -128.96(16) ? . . . .
N(2) Ti(1) C(1) C(5) -12.3(3) ? . . . .
N(2) Ti(1) C(1) C(6) 110.0(3) ? . . . .
C(1) Ti(1) N(2) N(1) 130.69(16) ? . . . .
C(1) Ti(1) N(2) C(13) 46(3) ? . . . .
N(2) Ti(1) C(2) C(1) 85.3(2) ? . . . .
N(2) Ti(1) C(2) C(3) -31.5(4) ? . . . .
N(2) Ti(1) C(2) C(7) -153.7(3) ? . . . .
C(2) Ti(1) N(2) N(1) 84.3(2) ? . . . .
C(2) Ti(1) N(2) C(13) -1(2) ? . . . .
N(2) Ti(1) C(3) C(2) 160.2(2) ? . . . .
N(2) Ti(1) C(3) C(4) 44.9(2) ? . . . .
N(2) Ti(1) C(3) C(8) -76.1(2) ? . . . .
C(3) Ti(1) N(2) N(1) 65.64(16) ? . . . .
C(3) Ti(1) N(2) C(13) -19(3) ? . . . .
N(2) Ti(1) C(4) C(3) -138.5(2) ? . . . .
N(2) Ti(1) C(4) C(5) 105.3(2) ? . . . .
N(2) Ti(1) C(4) C(9) -16.9(4) ? . . . .
C(4) Ti(1) N(2) N(1) 89.80(15) ? . . . .
C(4) Ti(1) N(2) C(13) 5(2) ? . . . .
N(2) Ti(1) C(5) C(1) 170.4(2) ? . . . .
N(2) Ti(1) C(5) C(4) -74.32(19) ? . . . .
N(2) Ti(1) C(5) C(10) 47.4(2) ? . . . .
C(5) Ti(1) N(2) N(1) 123.63(14) ? . . . .
C(5) Ti(1) N(2) C(13) 39(2) ? . . . .
C(1) Ti(1) C(2) C(3) -116.8(2) ? . . . .
C(1) Ti(1) C(2) C(7) 121.0(3) ? . . . .
C(2) Ti(1) C(1) C(5) 116.7(2) ? . . . .
C(2) Ti(1) C(1) C(6) -121.0(3) ? . . . .
C(1) Ti(1) C(3) C(2) 36.5(2) ? . . . .
C(1) Ti(1) C(3) C(4) -78.8(2) ? . . . .
C(1) Ti(1) C(3) C(8) 160.2(2) ? . . . .
C(3) Ti(1) C(1) C(2) -37.13(13) ? . . . .
C(3) Ti(1) C(1) C(5) 79.6(2) ? . . . .
C(3) Ti(1) C(1) C(6) -158.1(4) ? . . . .
C(1) Ti(1) C(4) C(3) 78.41(19) ? . . . .
C(1) Ti(1) C(4) C(5) -37.85(18) ? . . . .
C(1) Ti(1) C(4) C(9) -160.1(5) ? . . . .
C(4) Ti(1) C(1) C(2) -78.92(18) ? . . . .
C(4) Ti(1) C(1) C(5) 37.8(2) ? . . . .
C(4) Ti(1) C(1) C(6) 160.1(4) ? . . . .
C(1) Ti(1) C(5) C(4) 115.2(3) ? . . . .
C(1) Ti(1) C(5) C(10) -123.0(3) ? . . . .
C(5) Ti(1) C(1) C(2) -116.7(2) ? . . . .
C(5) Ti(1) C(1) C(6) 122.3(5) ? . . . .
C(2) Ti(1) C(3) C(4) -115.3(3) ? . . . .
C(2) Ti(1) C(3) C(8) 123.7(3) ? . . . .
C(3) Ti(1) C(2) C(1) 116.8(2) ? . . . .
C(3) Ti(1) C(2) C(7) -122.2(5) ? . . . .
C(2) Ti(1) C(4) C(3) 37.65(18) ? . . . .
C(2) Ti(1) C(4) C(5) -78.61(18) ? . . . .
C(2) Ti(1) C(4) C(9) 159.2(5) ? . . . .
C(4) Ti(1) C(2) C(1) 78.94(18) ? . . . .
C(4) Ti(1) C(2) C(3) -37.9(2) ? . . . .
C(4) Ti(1) C(2) C(7) -160.1(4) ? . . . .
C(2) Ti(1) C(5) C(1) -36.5(2) ? . . . .
C(2) Ti(1) C(5) C(4) 78.7(2) ? . . . .
C(2) Ti(1) C(5) C(10) -159.5(2) ? . . . .
C(5) Ti(1) C(2) C(1) 37.33(13) ? . . . .
C(5) Ti(1) C(2) C(3) -79.5(2) ? . . . .
C(5) Ti(1) C(2) C(7) 158.3(4) ? . . . .
C(3) Ti(1) C(4) C(5) -116.26(19) ? . . . .
C(3) Ti(1) C(4) C(9) 121.5(5) ? . . . .
C(4) Ti(1) C(3) C(2) 115.3(3) ? . . . .
C(4) Ti(1) C(3) C(8) -121.0(2) ? . . . .
C(3) Ti(1) C(5) C(1) -77.9(2) ? . . . .
C(3) Ti(1) C(5) C(4) 37.34(16) ? . . . .
C(3) Ti(1) C(5) C(10) 159.08(18) ? . . . .
C(5) Ti(1) C(3) C(2) 78.1(2) ? . . . .
C(5) Ti(1) C(3) C(4) -37.20(16) ? . . . .
C(5) Ti(1) C(3) C(8) -158.18(19) ? . . . .
C(4) Ti(1) C(5) C(1) -115.2(3) ? . . . .
C(4) Ti(1) C(5) C(10) 121.74(19) ? . . . .
C(5) Ti(1) C(4) C(3) 116.26(19) ? . . . .
C(5) Ti(1) C(4) C(9) -122.2(5) ? . . . .
Ti(1) N(1) N(2) C(13) 172.44(15) ? . . . .
Ti(1) N(1) C(11) C(12) -74(2) ? . . . .
Ti(1) N(1) C(11) C(14) 106(2) ? . . . .
N(2) N(1) C(11) C(12) -0.7(2) ? . . . .
N(2) N(1) C(11) C(14) 179.73(19) ? . . . .
C(11) N(1) N(2) Ti(1) -172.63(15) ? . . . .
C(11) N(1) N(2) C(13) -0.2(2) ? . . . .
Ti(1) N(2) C(13) C(12) 84(2) ? . . . .
Ti(1) N(2) C(13) C(15) -96(2) ? . . . .
N(1) N(2) C(13) C(12) 1.0(2) ? . . . .
N(1) N(2) C(13) C(15) -178.59(19) ? . . . .
Ti(1) C(1) C(2) C(3) 62.82(13) ? . . . .
Ti(1) C(1) C(2) C(7) -122.6(2) ? . . . .
Ti(1) C(1) C(5) C(4) -65.03(16) ? . . . .
Ti(1) C(1) C(5) C(10) 116.2(2) ? . . . .
C(2) C(1) C(5) Ti(1) 64.02(15) ? . . . .
C(2) C(1) C(5) C(4) -1.0(2) ? . . . .
C(2) C(1) C(5) C(10) -179.8(2) ? . . . .
C(5) C(1) C(2) Ti(1) -63.11(13) ? . . . .
C(5) C(1) C(2) C(3) -0.3(2) ? . . . .
C(5) C(1) C(2) C(7) 174.28(19) ? . . . .
C(6) C(1) C(2) Ti(1) 121.8(2) ? . . . .
C(6) C(1) C(2) C(3) -175.39(19) ? . . . .
C(6) C(1) C(2) C(7) -0.8(3) ? . . . .
C(6) C(1) C(5) Ti(1) -121.0(2) ? . . . .
C(6) C(1) C(5) C(4) 174.0(2) ? . . . .
C(6) C(1) C(5) C(10) -4.8(3) ? . . . .
Ti(1) C(2) C(3) C(4) 65.23(15) ? . . . .
Ti(1) C(2) C(3) C(8) -118.1(2) ? . . . .
C(1) C(2) C(3) Ti(1) -63.75(15) ? . . . .
C(1) C(2) C(3) C(4) 1.5(2) ? . . . .
C(1) C(2) C(3) C(8) 178.2(2) ? . . . .
C(7) C(2) C(3) Ti(1) 121.8(2) ? . . . .
C(7) C(2) C(3) C(4) -173.0(2) ? . . . .
C(7) C(2) C(3) C(8) 3.7(3) ? . . . .
Ti(1) C(3) C(4) C(5) 63.72(14) ? . . . .
Ti(1) C(3) C(4) C(9) -118.2(2) ? . . . .
C(2) C(3) C(4) Ti(1) -65.82(14) ? . . . .
C(2) C(3) C(4) C(5) -2.1(2) ? . . . .
C(2) C(3) C(4) C(9) 176.02(19) ? . . . .
C(8) C(3) C(4) Ti(1) 117.4(2) ? . . . .
C(8) C(3) C(4) C(5) -178.9(2) ? . . . .
C(8) C(3) C(4) C(9) -0.8(3) ? . . . .
Ti(1) C(4) C(5) C(1) 65.47(15) ? . . . .
Ti(1) C(4) C(5) C(10) -115.7(2) ? . . . .
C(3) C(4) C(5) Ti(1) -63.56(14) ? . . . .
C(3) C(4) C(5) C(1) 1.9(2) ? . . . .
C(3) C(4) C(5) C(10) -179.3(2) ? . . . .
C(9) C(4) C(5) Ti(1) 118.3(2) ? . . . .
C(9) C(4) C(5) C(1) -176.19(19) ? . . . .
C(9) C(4) C(5) C(10) 2.6(3) ? . . . .
N(1) C(11) C(12) C(13) 1.3(2) ? . . . .
C(14) C(11) C(12) C(13) -179.2(2) ? . . . .
C(11) C(12) C(13) N(2) -1.4(2) ? . . . .
C(11) C(12) C(13) C(15) 178.1(2) ? . . . .
