#------------------------------------------------------------------------------
#$Date: 2021-09-29 01:24:10 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564734.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_1564734
loop_
_publ_author_name
'Fischer, Malte'
'Manssen, Manfred'
'Schmidtmann, Marc M.S.'
'Klüner, Thorsten T.K.'
'Beckhaus, Ruediger'
_publ_section_title
;
   Selective Propargylic C(sp    3   
 )--H Activation of Methyl-Substituted Alkynes Versus [2+2] Cycloaddition
 at a Titanium Imido Template 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04334J
_journal_year                    2021
_chemical_formula_structural     Ti(C15H19)2(C16H23N)
_chemical_formula_sum            'C46 H61 N Ti'
_chemical_formula_weight         675.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0155(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6868(8)
_cell_length_b                   11.3121(6)
_cell_length_c                   22.0238(12)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.87
_cell_measurement_theta_min      2.44
_cell_volume                     3658.4(3)
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            193658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         1.653
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         16067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13309
_reflns_number_total             16067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04334j2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564734
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.04092(2) 0.46434(2) 0.19554(2) 0.01051(4) Uani 1 1 d . . . . .
N1 N -0.06389(5) 0.36369(6) 0.22358(3) 0.01428(12) Uani 1 1 d . . . . .
C1 C 0.05029(5) 0.66786(7) 0.15666(4) 0.01298(13) Uani 1 1 d . . . . .
C2 C 0.05661(6) 0.67128(7) 0.22111(4) 0.01544(14) Uani 1 1 d . . . . .
H2 H 0.107580 0.698712 0.244241 0.019 Uiso 1 1 calc R U . . .
C3 C -0.02527(6) 0.62724(8) 0.24520(4) 0.01811(15) Uani 1 1 d . . . . .
H3 H -0.038112 0.617233 0.287015 0.022 Uiso 1 1 calc R U . . .
C4 C -0.08444(6) 0.60084(8) 0.19592(4) 0.01885(15) Uani 1 1 d . . . . .
H4 H -0.144929 0.571872 0.198730 0.023 Uiso 1 1 calc R U . . .
C5 C -0.03830(6) 0.62488(8) 0.14189(4) 0.01672(14) Uani 1 1 d . . . . .
H5 H -0.062440 0.614130 0.101972 0.020 Uiso 1 1 calc R U . . .
C6 C 0.12238(5) 0.70590(7) 0.11250(3) 0.01246(12) Uani 1 1 d . . . . .
H6 H 0.168528 0.641048 0.110659 0.015 Uiso 1 1 calc R U . . .
C7 C 0.08430(6) 0.72508(7) 0.04742(4) 0.01410(13) Uani 1 1 d . . . . .
H7 H 0.050712 0.652629 0.033778 0.017 Uiso 1 1 calc R U . . .
C8 C 0.16344(6) 0.74892(8) 0.00428(4) 0.01751(15) Uani 1 1 d . . . . .
H8A H 0.205101 0.680119 0.004220 0.021 Uiso 1 1 calc R U . . .
H8B H 0.139365 0.760349 -0.037581 0.021 Uiso 1 1 calc R U . . .
C9 C 0.21572(6) 0.85982(8) 0.02487(4) 0.01873(15) Uani 1 1 d . . . . .
H9 H 0.267660 0.874388 -0.002905 0.022 Uiso 1 1 calc R U . . .
C10 C 0.25205(6) 0.84149(8) 0.08987(4) 0.01927(15) Uani 1 1 d . . . . .
H10A H 0.286413 0.912415 0.103266 0.023 Uiso 1 1 calc R U . . .
H10B H 0.294091 0.773090 0.091005 0.023 Uiso 1 1 calc R U . . .
C11 C 0.17272(6) 0.81931(7) 0.13304(4) 0.01554(14) Uani 1 1 d . . . . .
H11 H 0.197132 0.808494 0.175353 0.019 Uiso 1 1 calc R U . . .
C12 C 0.01968(6) 0.83123(8) 0.04548(4) 0.01792(15) Uani 1 1 d . . . . .
H12A H -0.032213 0.816800 0.072591 0.022 Uiso 1 1 calc R U . . .
H12B H -0.004682 0.842136 0.003656 0.022 Uiso 1 1 calc R U . . .
C13 C 0.15085(7) 0.96644(8) 0.02339(5) 0.02311(18) Uani 1 1 d . . . . .
H13A H 0.127570 0.979278 -0.018555 0.028 Uiso 1 1 calc R U . . .
H13B H 0.183957 1.038480 0.036595 0.028 Uiso 1 1 calc R U . . .
C14 C 0.10735(7) 0.92507(8) 0.13125(4) 0.02081(16) Uani 1 1 d . . . . .
H14A H 0.139662 0.997175 0.145218 0.025 Uiso 1 1 calc R U . . .
H14B H 0.055981 0.910535 0.158786 0.025 Uiso 1 1 calc R U . . .
C15 C 0.07089(7) 0.94308(8) 0.06593(4) 0.02113(16) Uani 1 1 d . . . . .
H15 H 0.028363 1.012117 0.064782 0.025 Uiso 1 1 calc R U . . .
C16 C 0.20536(5) 0.41000(7) 0.17300(4) 0.01302(13) Uani 1 1 d . . . . .
C17 C 0.16692(6) 0.30828(7) 0.20090(4) 0.01527(13) Uani 1 1 d . . . . .
H17 H 0.161047 0.232500 0.182661 0.018 Uiso 1 1 calc R U . . .
C18 C 0.13907(6) 0.33800(8) 0.25975(4) 0.01628(14) Uani 1 1 d . . . . .
H18 H 0.111103 0.286341 0.287864 0.020 Uiso 1 1 calc R U . . .
C19 C 0.16019(6) 0.45861(8) 0.26957(4) 0.01568(14) Uani 1 1 d . . . . .
H19 H 0.148108 0.502816 0.305208 0.019 Uiso 1 1 calc R U . . .
C20 C 0.20258(5) 0.50156(7) 0.21669(4) 0.01381(13) Uani 1 1 d . . . . .
H20 H 0.225467 0.579356 0.211400 0.017 Uiso 1 1 calc R U . . .
C21 C 0.24834(5) 0.41899(7) 0.11134(3) 0.01207(12) Uani 1 1 d . . . . .
H21 H 0.205823 0.465322 0.084536 0.014 Uiso 1 1 calc R U . . .
C22 C 0.33976(6) 0.48709(7) 0.11469(4) 0.01530(14) Uani 1 1 d . . . . .
H22 H 0.330478 0.564503 0.135609 0.018 Uiso 1 1 calc R U . . .
C23 C 0.37323(6) 0.50930(8) 0.05009(4) 0.01770(15) Uani 1 1 d . . . . .
H23A H 0.327822 0.557250 0.027254 0.021 Uiso 1 1 calc R U . . .
H23B H 0.431223 0.553885 0.051843 0.021 Uiso 1 1 calc R U . . .
C24 C 0.38758(6) 0.39126(8) 0.01754(4) 0.01818(15) Uani 1 1 d . . . . .
H24 H 0.408614 0.406235 -0.024703 0.022 Uiso 1 1 calc R U . . .
C25 C 0.29758(6) 0.32209(8) 0.01522(4) 0.01841(15) Uani 1 1 d . . . . .
H25A H 0.306568 0.245917 -0.005977 0.022 Uiso 1 1 calc R U . . .
H25B H 0.250962 0.367923 -0.007702 0.022 Uiso 1 1 calc R U . . .
C26 C 0.26473(6) 0.29903(7) 0.08016(4) 0.01609(14) Uani 1 1 d . . . . .
H26 H 0.206459 0.253320 0.078349 0.019 Uiso 1 1 calc R U . . .
C27 C 0.41127(6) 0.41450(9) 0.15006(4) 0.01960(16) Uani 1 1 d . . . . .
H27A H 0.469020 0.459432 0.153091 0.024 Uiso 1 1 calc R U . . .
H27B H 0.389859 0.399343 0.191714 0.024 Uiso 1 1 calc R U . . .
C28 C 0.45998(6) 0.31953(9) 0.05261(4) 0.02172(17) Uani 1 1 d . . . . .
H28A H 0.518192 0.363652 0.053946 0.026 Uiso 1 1 calc R U . . .
H28B H 0.470359 0.243272 0.031793 0.026 Uiso 1 1 calc R U . . .
C29 C 0.33751(6) 0.22689(8) 0.11471(4) 0.02020(16) Uani 1 1 d . . . . .
H29A H 0.347149 0.150501 0.093844 0.024 Uiso 1 1 calc R U . . .
H29B H 0.316794 0.210204 0.156370 0.024 Uiso 1 1 calc R U . . .
C30 C 0.42750(6) 0.29688(9) 0.11755(4) 0.02141(17) Uani 1 1 d . . . . .
H30 H 0.474604 0.250211 0.140479 0.026 Uiso 1 1 calc R U . . .
C31 C -0.14343(5) 0.37119(7) 0.25983(4) 0.01504(13) Uani 1 1 d . . . . .
C32 C -0.13710(6) 0.38696(8) 0.32346(4) 0.01693(14) Uani 1 1 d . . . . .
C33 C -0.21734(7) 0.39144(9) 0.35675(4) 0.02167(17) Uani 1 1 d . . . . .
H33 H -0.213551 0.401689 0.399531 0.026 Uiso 1 1 calc R U . . .
C34 C -0.30225(6) 0.38126(9) 0.32868(5) 0.02263(17) Uani 1 1 d . . . . .
H34 H -0.355904 0.382473 0.352137 0.027 Uiso 1 1 calc R U . . .
C35 C -0.30816(6) 0.36931(9) 0.26609(5) 0.02100(16) Uani 1 1 d . . . . .
H35 H -0.366426 0.363544 0.246890 0.025 Uiso 1 1 calc R U . . .
C36 C -0.23016(6) 0.36555(8) 0.23058(4) 0.01788(15) Uani 1 1 d . . . . .
C37 C -0.04624(6) 0.39148(9) 0.35735(4) 0.01938(16) Uani 1 1 d . . . . .
H37 H 0.001434 0.414074 0.327641 0.023 Uiso 1 1 calc R U . . .
C38 C -0.04344(8) 0.48212(11) 0.40922(5) 0.0283(2) Uani 1 1 d . . . . .
H38A H -0.063384 0.559320 0.393796 0.042 Uiso 1 1 calc R U . . .
H38B H 0.018906 0.488434 0.425493 0.042 Uiso 1 1 calc R U . . .
H38C H -0.084066 0.456460 0.441495 0.042 Uiso 1 1 calc R U . . .
C39 C -0.02221(7) 0.26860(10) 0.38225(5) 0.0279(2) Uani 1 1 d . . . . .
H39A H -0.069219 0.243082 0.410433 0.042 Uiso 1 1 calc R U . . .
H39B H 0.036793 0.271924 0.403665 0.042 Uiso 1 1 calc R U . . .
H39C H -0.018856 0.212250 0.348565 0.042 Uiso 1 1 calc R U . . .
C40 C -0.24207(6) 0.35676(10) 0.16182(4) 0.02322(18) Uani 1 1 d . . . . .
H40 H -0.180559 0.363951 0.143421 0.028 Uiso 1 1 calc R U . . .
C41 C -0.30235(8) 0.45707(14) 0.13611(6) 0.0364(3) Uani 1 1 d . . . . .
H41A H -0.364422 0.448254 0.151073 0.055 Uiso 1 1 calc R U . . .
H41B H -0.303388 0.453242 0.091650 0.055 Uiso 1 1 calc R U . . .
H41C H -0.277562 0.533517 0.149256 0.055 Uiso 1 1 calc R U . . .
C42 C -0.28193(9) 0.23688(14) 0.14333(6) 0.0401(3) Uani 1 1 d . . . . .
H42A H -0.241478 0.173641 0.157865 0.060 Uiso 1 1 calc R U . . .
H42B H -0.287802 0.232816 0.098989 0.060 Uiso 1 1 calc R U . . .
H42C H -0.342059 0.227356 0.161304 0.060 Uiso 1 1 calc R U . . .
C43 C 0.01212(6) 0.38185(8) 0.10762(4) 0.01785(15) Uani 1 1 d . . . . .
H43A H 0.0538(10) 0.3828(13) 0.0728(7) 0.025(3) Uiso 1 1 d . . . . .
H43B H -0.0457(10) 0.4235(13) 0.0961(7) 0.027(4) Uiso 1 1 d . . . . .
C44 C -0.00085(6) 0.26948(8) 0.13854(4) 0.01876(15) Uani 1 1 d . . . . .
H44 H 0.0291(10) 0.1987(14) 0.1257(7) 0.028(4) Uiso 1 1 d . . . . .
C45 C -0.04576(6) 0.25971(8) 0.19286(4) 0.01782(15) Uani 1 1 d . . . . .
C46 C -0.06309(8) 0.14131(9) 0.22173(6) 0.0294(2) Uani 1 1 d . . . . .
H46A H -0.015815 0.125410 0.252621 0.044 Uiso 1 1 calc R U . . .
H46B H -0.061841 0.079502 0.190577 0.044 Uiso 1 1 calc R U . . .
H46C H -0.122880 0.141974 0.240787 0.044 Uiso 1 1 calc R U . . .
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'
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
N1 Ti1 C43 83.89(3) . . ?
N1 Ti1 C3 88.63(3) . . ?
C43 Ti1 C3 132.01(3) . . ?
N1 Ti1 C19 109.38(3) . . ?
C43 Ti1 C19 136.60(3) . . ?
C3 Ti1 C19 90.46(3) . . ?
N1 Ti1 C4 76.89(3) . . ?
C43 Ti1 C4 98.12(3) . . ?
C3 Ti1 C4 34.42(3) . . ?
C19 Ti1 C4 124.85(3) . . ?
N1 Ti1 C2 122.99(3) . . ?
C43 Ti1 C2 129.52(3) . . ?
C3 Ti1 C2 34.39(3) . . ?
C19 Ti1 C2 78.47(3) . . ?
C4 Ti1 C2 56.42(3) . . ?
N1 Ti1 C20 141.31(3) . . ?
C43 Ti1 C20 114.47(3) . . ?
C3 Ti1 C20 100.57(3) . . ?
C19 Ti1 C20 34.12(3) . . ?
C4 Ti1 C20 129.00(3) . . ?
C2 Ti1 C20 72.60(3) . . ?
N1 Ti1 C5 101.97(3) . . ?
C43 Ti1 C5 78.83(3) . . ?
C3 Ti1 C5 56.55(3) . . ?
C19 Ti1 C5 133.65(3) . . ?
C4 Ti1 C5 33.68(3) . . ?
C2 Ti1 C5 55.73(3) . . ?
C20 Ti1 C5 114.53(3) . . ?
N1 Ti1 C18 86.49(3) . . ?
C43 Ti1 C18 111.34(3) . . ?
C3 Ti1 C18 115.41(3) . . ?
C19 Ti1 C18 34.00(3) . . ?
C4 Ti1 C18 144.36(3) . . ?
C2 Ti1 C18 112.10(3) . . ?
C20 Ti1 C18 55.52(3) . . ?
C5 Ti1 C18 167.65(3) . . ?
N1 Ti1 C1 132.94(3) . . ?
C43 Ti1 C1 95.88(3) . . ?
C3 Ti1 C1 57.12(3) . . ?
C19 Ti1 C1 102.68(3) . . ?
C4 Ti1 C1 56.47(3) . . ?
C2 Ti1 C1 33.86(3) . . ?
C20 Ti1 C1 81.10(3) . . ?
C5 Ti1 C1 33.65(3) . . ?
C18 Ti1 C1 135.06(3) . . ?
N1 Ti1 C16 130.79(3) . . ?
C43 Ti1 C16 83.89(3) . . ?
C3 Ti1 C16 132.66(3) . . ?
C19 Ti1 C16 55.73(3) . . ?
C4 Ti1 C16 152.14(3) . . ?
C2 Ti1 C16 101.07(3) . . ?
C20 Ti1 C16 32.81(3) . . ?
C5 Ti1 C16 121.90(3) . . ?
C18 Ti1 C16 54.85(3) . . ?
C1 Ti1 C16 95.67(3) . . ?
N1 Ti1 C17 98.71(3) . . ?
C43 Ti1 C17 82.80(3) . . ?
C3 Ti1 C17 145.13(3) . . ?
C19 Ti1 C17 54.89(3) . . ?
C4 Ti1 C17 175.33(3) . . ?
C2 Ti1 C17 126.25(3) . . ?
C20 Ti1 C17 53.96(3) . . ?
C5 Ti1 C17 150.56(3) . . ?
C18 Ti1 C17 32.48(3) . . ?
C1 Ti1 C17 128.07(3) . . ?
C16 Ti1 C17 32.41(3) . . ?
C45 N1 C31 119.30(7) . . ?
C45 N1 Ti1 100.09(5) . . ?
C31 N1 Ti1 140.55(6) . . ?
C5 C1 C2 106.33(7) . . ?
C5 C1 C6 126.76(7) . . ?
C2 C1 C6 126.89(7) . . ?
C5 C1 Ti1 72.72(5) . . ?
C2 C1 Ti1 71.41(4) . . ?
C6 C1 Ti1 122.26(5) . . ?
C3 C2 C1 108.92(8) . . ?
C3 C2 Ti1 70.61(5) . . ?
C1 C2 Ti1 74.74(5) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Ti1 C2 H2 120.8 . . ?
C4 C3 C2 107.60(8) . . ?
C4 C3 Ti1 74.42(5) . . ?
C2 C3 Ti1 75.00(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Ti1 C3 H3 116.5 . . ?
C5 C4 C3 108.10(8) . . ?
C5 C4 Ti1 74.96(5) . . ?
C3 C4 Ti1 71.16(5) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Ti1 C4 H4 119.7 . . ?
C4 C5 C1 108.99(8) . . ?
C4 C5 Ti1 71.36(5) . . ?
C1 C5 Ti1 73.63(4) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Ti1 C5 H5 121.2 . . ?
C1 C6 C11 112.63(7) . . ?
C1 C6 C7 112.99(6) . . ?
C11 C6 C7 108.59(6) . . ?
C1 C6 H6 107.5 . . ?
C11 C6 H6 107.5 . . ?
C7 C6 H6 107.5 . . ?
C12 C7 C8 108.67(7) . . ?
C12 C7 C6 110.50(7) . . ?
C8 C7 C6 109.43(7) . . ?
C12 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 109.89(7) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 109.23(7) . . ?
C10 C9 C13 109.35(8) . . ?
C8 C9 C13 109.17(8) . . ?
C10 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C13 C9 H9 109.7 . . ?
C9 C10 C11 110.15(7) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 C11 C10 109.73(7) . . ?
C14 C11 C6 110.13(7) . . ?
C10 C11 C6 108.57(7) . . ?
C14 C11 H11 109.5 . . ?
C10 C11 H11 109.5 . . ?
C6 C11 H11 109.5 . . ?
C7 C12 C15 109.76(7) . . ?
C7 C12 H12A 109.7 . . ?
C15 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C15 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C9 C13 C15 109.38(7) . . ?
C9 C13 H13A 109.8 . . ?
C15 C13 H13A 109.8 . . ?
C9 C13 H13B 109.8 . . ?
C15 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C11 C14 C15 109.54(7) . . ?
C11 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C11 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C12 C15 C13 109.77(8) . . ?
C12 C15 C14 108.99(7) . . ?
C13 C15 C14 109.59(8) . . ?
C12 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C20 C16 C17 106.33(7) . . ?
C20 C16 C21 125.42(7) . . ?
C17 C16 C21 128.07(7) . . ?
C20 C16 Ti1 69.65(4) . . ?
C17 C16 Ti1 74.15(5) . . ?
C21 C16 Ti1 124.82(5) . . ?
C18 C17 C16 109.15(7) . . ?
C18 C17 Ti1 69.87(5) . . ?
C16 C17 Ti1 73.43(5) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
Ti1 C17 H17 122.9 . . ?
C17 C18 C19 107.74(7) . . ?
C17 C18 Ti1 77.65(5) . . ?
C19 C18 Ti1 69.64(5) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Ti1 C18 H18 118.5 . . ?
C18 C19 C20 107.66(7) . . ?
C18 C19 Ti1 76.36(5) . . ?
C20 C19 Ti1 75.84(5) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Ti1 C19 H19 114.0 . . ?
C16 C20 C19 109.06(7) . . ?
C16 C20 Ti1 77.54(5) . . ?
C19 C20 Ti1 70.03(5) . . ?
C16 C20 H20 125.5 . . ?
C19 C20 H20 125.5 . . ?
Ti1 C20 H20 118.7 . . ?
C16 C21 C26 114.33(7) . . ?
C16 C21 C22 111.49(6) . . ?
C26 C21 C22 108.49(6) . . ?
C16 C21 H21 107.4 . . ?
C26 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C23 C22 C27 109.31(7) . . ?
C23 C22 C21 109.21(7) . . ?
C27 C22 C21 110.06(7) . . ?
C23 C22 H22 109.4 . . ?
C27 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C24 C23 C22 109.89(7) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C28 108.97(8) . . ?
C23 C24 C25 109.52(7) . . ?
C28 C24 C25 109.60(8) . . ?
C23 C24 H24 109.6 . . ?
C28 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C24 C25 C26 109.82(7) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C29 C26 C25 108.87(7) . . ?
C29 C26 C21 111.09(7) . . ?
C25 C26 C21 108.57(7) . . ?
C29 C26 H26 109.4 . . ?
C25 C26 H26 109.4 . . ?
C21 C26 H26 109.4 . . ?
C30 C27 C22 109.77(7) . . ?
C30 C27 H27A 109.7 . . ?
C22 C27 H27A 109.7 . . ?
C30 C27 H27B 109.7 . . ?
C22 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C24 C28 C30 109.43(7) . . ?
C24 C28 H28A 109.8 . . ?
C30 C28 H28A 109.8 . . ?
C24 C28 H28B 109.8 . . ?
C30 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C26 C29 C30 109.64(7) . . ?
C26 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C26 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C27 C30 C28 110.09(8) . . ?
C27 C30 C29 108.96(7) . . ?
C28 C30 C29 109.14(8) . . ?
C27 C30 H30 109.5 . . ?
C28 C30 H30 109.5 . . ?
C29 C30 H30 109.5 . . ?
C32 C31 C36 119.90(7) . . ?
C32 C31 N1 121.40(7) . . ?
C36 C31 N1 118.68(8) . . ?
C33 C32 C31 118.84(8) . . ?
C33 C32 C37 118.82(8) . . ?
C31 C32 C37 122.23(7) . . ?
C34 C33 C32 121.48(9) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.43(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.42(9) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.84(8) . . ?
C35 C36 C40 118.45(8) . . ?
C31 C36 C40 122.71(8) . . ?
C32 C37 C39 109.88(8) . . ?
C32 C37 C38 113.58(8) . . ?
C39 C37 C38 109.66(8) . . ?
C32 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 111.03(9) . . ?
C36 C40 C41 111.84(9) . . ?
C42 C40 C41 109.91(10) . . ?
C36 C40 H40 108.0 . . ?
C42 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Ti1 89.04(5) . . ?
C44 C43 H43A 117.4(8) . . ?
Ti1 C43 H43A 124.7(8) . . ?
C44 C43 H43B 114.4(9) . . ?
Ti1 C43 H43B 100.0(9) . . ?
H43A C43 H43B 109.4(12) . . ?
C45 C44 C43 122.92(8) . . ?
C45 C44 Ti1 76.25(5) . . ?
C43 C44 Ti1 56.97(4) . . ?
C45 C44 H44 114.6(9) . . ?
C43 C44 H44 121.8(9) . . ?
Ti1 C44 H44 138.0(9) . . ?
C44 C45 N1 117.01(8) . . ?
C44 C45 C46 121.59(8) . . ?
N1 C45 C46 120.90(8) . . ?
C44 C45 Ti1 73.25(5) . . ?
N1 C45 Ti1 48.83(4) . . ?
C46 C45 Ti1 148.72(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 N1 2.0201(7) . ?
Ti1 C43 2.1840(9) . ?
Ti1 C3 2.3611(9) . ?
Ti1 C19 2.3727(8) . ?
Ti1 C4 2.4031(9) . ?
Ti1 C2 2.4179(8) . ?
Ti1 C20 2.4478(8) . ?
Ti1 C5 2.4493(8) . ?
Ti1 C18 2.4594(8) . ?
Ti1 C1 2.4610(8) . ?
Ti1 C16 2.5493(8) . ?
Ti1 C17 2.5587(8) . ?
N1 C45 1.3851(11) . ?
N1 C31 1.4292(10) . ?
C1 C5 1.4213(11) . ?
C1 C2 1.4213(12) . ?
C1 C6 1.5129(11) . ?
C2 C3 1.4138(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.4103(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.4062(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.5444(11) . ?
C6 C7 1.5446(11) . ?
C6 H6 1.0000 . ?
C7 C12 1.5307(12) . ?
C7 C8 1.5380(12) . ?
C7 H7 1.0000 . ?
C8 C9 1.5352(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5329(13) . ?
C9 C13 1.5370(14) . ?
C9 H9 1.0000 . ?
C10 C11 1.5374(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5341(13) . ?
C11 H11 1.0000 . ?
C12 C15 1.5353(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5382(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5397(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C20 1.4148(11) . ?
C16 C17 1.4257(11) . ?
C16 C21 1.5112(11) . ?
C17 C18 1.4067(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.4150(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.4162(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.5417(11) . ?
C21 C22 1.5486(11) . ?
C21 H21 1.0000 . ?
C22 C23 1.5341(12) . ?
C22 C27 1.5346(12) . ?
C22 H22 1.0000 . ?
C23 C24 1.5319(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.5350(13) . ?
C24 C25 1.5362(13) . ?
C24 H24 1.0000 . ?
C25 C26 1.5397(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.5359(13) . ?
C26 H26 1.0000 . ?
C27 C30 1.5317(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.5371(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5409(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C32 1.4141(12) . ?
C31 C36 1.4185(12) . ?
C32 C33 1.3999(12) . ?
C32 C37 1.5183(13) . ?
C33 C34 1.3868(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.3863(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.3991(12) . ?
C35 H35 0.9500 . ?
C36 C40 1.5246(14) . ?
C37 C39 1.5331(14) . ?
C37 C38 1.5351(15) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.5294(16) . ?
C40 C41 1.5407(17) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.4561(14) . ?
C43 H43A 0.990(15) . ?
C43 H43B 1.000(15) . ?
C44 C45 1.3807(13) . ?
C44 H44 0.959(15) . ?
C45 C46 1.5063(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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
C5 C1 C2 C3 2.06(9) . . . . ?
C6 C1 C2 C3 -179.64(7) . . . . ?
Ti1 C1 C2 C3 -62.78(6) . . . . ?
C5 C1 C2 Ti1 64.84(6) . . . . ?
C6 C1 C2 Ti1 -116.85(8) . . . . ?
C1 C2 C3 C4 -2.43(9) . . . . ?
Ti1 C2 C3 C4 -67.87(6) . . . . ?
C1 C2 C3 Ti1 65.44(6) . . . . ?
C2 C3 C4 C5 1.84(10) . . . . ?
Ti1 C3 C4 C5 -66.43(6) . . . . ?
C2 C3 C4 Ti1 68.26(6) . . . . ?
C3 C4 C5 C1 -0.57(10) . . . . ?
Ti1 C4 C5 C1 -64.49(6) . . . . ?
C3 C4 C5 Ti1 63.92(6) . . . . ?
C2 C1 C5 C4 -0.91(9) . . . . ?
C6 C1 C5 C4 -179.22(7) . . . . ?
Ti1 C1 C5 C4 63.04(6) . . . . ?
C2 C1 C5 Ti1 -63.95(5) . . . . ?
C6 C1 C5 Ti1 117.74(8) . . . . ?
C5 C1 C6 C11 138.34(8) . . . . ?
C2 C1 C6 C11 -39.63(11) . . . . ?
Ti1 C1 C6 C11 -129.76(6) . . . . ?
C5 C1 C6 C7 14.84(11) . . . . ?
C2 C1 C6 C7 -163.13(8) . . . . ?
Ti1 C1 C6 C7 106.74(7) . . . . ?
C1 C6 C7 C12 67.04(9) . . . . ?
C11 C6 C7 C12 -58.66(9) . . . . ?
C1 C6 C7 C8 -173.33(7) . . . . ?
C11 C6 C7 C8 60.97(8) . . . . ?
C12 C7 C8 C9 60.76(9) . . . . ?
C6 C7 C8 C9 -59.99(9) . . . . ?
C7 C8 C9 C10 58.92(9) . . . . ?
C7 C8 C9 C13 -60.61(9) . . . . ?
C8 C9 C10 C11 -59.89(10) . . . . ?
C13 C9 C10 C11 59.53(9) . . . . ?
C9 C10 C11 C14 -59.15(9) . . . . ?
C9 C10 C11 C6 61.26(9) . . . . ?
C1 C6 C11 C14 -66.98(9) . . . . ?
C7 C6 C11 C14 58.93(9) . . . . ?
C1 C6 C11 C10 172.86(7) . . . . ?
C7 C6 C11 C10 -61.23(8) . . . . ?
C8 C7 C12 C15 -60.20(9) . . . . ?
C6 C7 C12 C15 59.89(9) . . . . ?
C10 C9 C13 C15 -59.99(10) . . . . ?
C8 C9 C13 C15 59.47(10) . . . . ?
C10 C11 C14 C15 58.95(9) . . . . ?
C6 C11 C14 C15 -60.51(9) . . . . ?
C7 C12 C15 C13 60.04(9) . . . . ?
C7 C12 C15 C14 -59.99(10) . . . . ?
C9 C13 C15 C12 -59.36(10) . . . . ?
C9 C13 C15 C14 60.31(10) . . . . ?
C11 C14 C15 C12 60.35(10) . . . . ?
C11 C14 C15 C13 -59.79(9) . . . . ?
C20 C16 C17 C18 1.53(9) . . . . ?
C21 C16 C17 C18 176.79(7) . . . . ?
Ti1 C16 C17 C18 -61.09(6) . . . . ?
C20 C16 C17 Ti1 62.62(5) . . . . ?
C21 C16 C17 Ti1 -122.12(8) . . . . ?
C16 C17 C18 C19 -0.31(9) . . . . ?
Ti1 C17 C18 C19 -63.64(6) . . . . ?
C16 C17 C18 Ti1 63.33(6) . . . . ?
C17 C18 C19 C20 -1.03(9) . . . . ?
Ti1 C18 C19 C20 -70.04(6) . . . . ?
C17 C18 C19 Ti1 69.01(6) . . . . ?
C17 C16 C20 C19 -2.17(9) . . . . ?
C21 C16 C20 C19 -177.59(7) . . . . ?
Ti1 C16 C20 C19 63.49(6) . . . . ?
C17 C16 C20 Ti1 -65.66(6) . . . . ?
C21 C16 C20 Ti1 118.92(7) . . . . ?
C18 C19 C20 C16 2.01(9) . . . . ?
Ti1 C19 C20 C16 -68.38(6) . . . . ?
C18 C19 C20 Ti1 70.39(6) . . . . ?
C20 C16 C21 C26 164.38(7) . . . . ?
C17 C16 C21 C26 -10.04(11) . . . . ?
Ti1 C16 C21 C26 -107.07(7) . . . . ?
C20 C16 C21 C22 40.87(10) . . . . ?
C17 C16 C21 C22 -133.54(8) . . . . ?
Ti1 C16 C21 C22 129.43(6) . . . . ?
C16 C21 C22 C23 -171.81(7) . . . . ?
C26 C21 C22 C23 61.43(8) . . . . ?
C16 C21 C22 C27 68.19(9) . . . . ?
C26 C21 C22 C27 -58.58(9) . . . . ?
C27 C22 C23 C24 60.28(9) . . . . ?
C21 C22 C23 C24 -60.19(9) . . . . ?
C22 C23 C24 C28 -60.84(9) . . . . ?
C22 C23 C24 C25 59.05(9) . . . . ?
C23 C24 C25 C26 -59.64(9) . . . . ?
C28 C24 C25 C26 59.86(9) . . . . ?
C24 C25 C26 C29 -59.90(9) . . . . ?
C24 C25 C26 C21 61.16(9) . . . . ?
C16 C21 C26 C29 -67.09(9) . . . . ?
C22 C21 C26 C29 58.02(9) . . . . ?
C16 C21 C26 C25 173.23(7) . . . . ?
C22 C21 C26 C25 -61.67(8) . . . . ?
C23 C22 C27 C30 -58.94(9) . . . . ?
C21 C22 C27 C30 61.00(9) . . . . ?
C23 C24 C28 C30 60.01(10) . . . . ?
C25 C24 C28 C30 -59.82(10) . . . . ?
C25 C26 C29 C30 60.37(9) . . . . ?
C21 C26 C29 C30 -59.14(9) . . . . ?
C22 C27 C30 C28 58.88(9) . . . . ?
C22 C27 C30 C29 -60.79(9) . . . . ?
C24 C28 C30 C27 -59.43(10) . . . . ?
C24 C28 C30 C29 60.12(10) . . . . ?
C26 C29 C30 C27 59.52(10) . . . . ?
C26 C29 C30 C28 -60.74(9) . . . . ?
C45 N1 C31 C32 116.01(9) . . . . ?
Ti1 N1 C31 C32 -67.49(12) . . . . ?
C45 N1 C31 C36 -65.60(11) . . . . ?
Ti1 N1 C31 C36 110.90(10) . . . . ?
C36 C31 C32 C33 2.82(13) . . . . ?
N1 C31 C32 C33 -178.80(8) . . . . ?
C36 C31 C32 C37 178.90(8) . . . . ?
N1 C31 C32 C37 -2.73(13) . . . . ?
C31 C32 C33 C34 -0.26(14) . . . . ?
C37 C32 C33 C34 -176.47(9) . . . . ?
C32 C33 C34 C35 -1.62(15) . . . . ?
C33 C34 C35 C36 0.94(15) . . . . ?
C34 C35 C36 C31 1.60(14) . . . . ?
C34 C35 C36 C40 -177.81(9) . . . . ?
C32 C31 C36 C35 -3.47(13) . . . . ?
N1 C31 C36 C35 178.11(8) . . . . ?
C32 C31 C36 C40 175.91(9) . . . . ?
N1 C31 C36 C40 -2.51(13) . . . . ?
C33 C32 C37 C39 81.07(11) . . . . ?
C31 C32 C37 C39 -95.00(10) . . . . ?
C33 C32 C37 C38 -42.17(12) . . . . ?
C31 C32 C37 C38 141.75(9) . . . . ?
C35 C36 C40 C42 -67.91(12) . . . . ?
C31 C36 C40 C42 112.70(11) . . . . ?
C35 C36 C40 C41 55.26(12) . . . . ?
C31 C36 C40 C41 -124.12(10) . . . . ?
Ti1 C43 C44 C45 40.64(9) . . . . ?
C43 C44 C45 N1 -11.88(13) . . . . ?
Ti1 C44 C45 N1 22.33(7) . . . . ?
C43 C44 C45 C46 176.18(9) . . . . ?
Ti1 C44 C45 C46 -149.62(9) . . . . ?
C43 C44 C45 Ti1 -34.21(8) . . . . ?
C31 N1 C45 C44 148.83(8) . . . . ?
Ti1 N1 C45 C44 -28.91(9) . . . . ?
C31 N1 C45 C46 -39.16(12) . . . . ?
Ti1 N1 C45 C46 143.10(8) . . . . ?
C31 N1 C45 Ti1 177.74(9) . . . . ?
