#------------------------------------------------------------------------------
#$Date: 2021-09-29 01:24:10 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564733.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_1564733
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(C21H25N)
_chemical_formula_sum            'C51 H63 N Ti'
_chemical_formula_weight         737.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3982(6)
_cell_length_b                   19.9869(7)
_cell_length_c                   10.3954(4)
_cell_measurement_reflns_used    6700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.68
_cell_measurement_theta_min      2.35
_cell_volume                     3905.3(2)
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            71245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.926
_diffrn_reflns_theta_max         58.925
_diffrn_reflns_theta_min         2.351
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0429
_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)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4334
_reflns_number_total             5606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04334j2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564733
_shelx_shelxl_version_number     2018/3
_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   0.849
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.67552(2) 0.43208(2) 0.44874(5) 0.02674(15) Uani 1 1 d . . . . .
N1 N 0.70150(11) 0.44214(11) 0.2718(2) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.76261(14) 0.37291(14) 0.6214(3) 0.0291(6) Uani 1 1 d . . . . .
C2 C 0.75141(15) 0.33521(14) 0.5013(3) 0.0317(7) Uani 1 1 d . . . . .
H2 H 0.785722 0.327518 0.451694 0.038 Uiso 1 1 calc R U . . .
C3 C 0.68130(15) 0.31150(14) 0.4691(3) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.660185 0.284121 0.395117 0.042 Uiso 1 1 calc R U . . .
C4 C 0.64757(15) 0.33532(14) 0.5654(3) 0.0355(7) Uani 1 1 d . . . . .
H4 H 0.599267 0.328158 0.566253 0.043 Uiso 1 1 calc R U . . .
C5 C 0.69772(14) 0.37139(14) 0.6598(3) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.689440 0.391629 0.737249 0.040 Uiso 1 1 calc R U . . .
C6 C 0.83337(14) 0.40202(14) 0.6990(3) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.838537 0.447728 0.663420 0.036 Uiso 1 1 calc R U . . .
C7 C 0.83698(14) 0.40854(14) 0.8485(3) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.795709 0.435638 0.860644 0.039 Uiso 1 1 calc R U . . .
C8 C 0.90685(14) 0.44358(15) 0.9181(3) 0.0365(7) Uani 1 1 d . . . . .
H8A H 0.908452 0.488587 0.879204 0.044 Uiso 1 1 calc R U . . .
H8B H 0.908883 0.449123 1.013631 0.044 Uiso 1 1 calc R U . . .
C9 C 0.97088(15) 0.40259(15) 0.9024(3) 0.0356(7) Uani 1 1 d . . . . .
H9 H 1.016068 0.425795 0.947505 0.043 Uiso 1 1 calc R U . . .
C10 C 0.96652(14) 0.39481(16) 0.7539(3) 0.0369(7) Uani 1 1 d . . . . .
H10A H 1.007734 0.368513 0.741969 0.044 Uiso 1 1 calc R U . . .
H10B H 0.968338 0.439458 0.713693 0.044 Uiso 1 1 calc R U . . .
C11 C 0.89717(14) 0.35929(14) 0.6840(3) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.895463 0.353974 0.587653 0.039 Uiso 1 1 calc R U . . .
C12 C 0.83470(16) 0.33935(16) 0.9090(3) 0.0396(7) Uani 1 1 d . . . . .
H12A H 0.835252 0.343770 1.004079 0.048 Uiso 1 1 calc R U . . .
H12B H 0.790187 0.316275 0.863456 0.048 Uiso 1 1 calc R U . . .
C13 C 0.96784(16) 0.33365(16) 0.9640(3) 0.0411(8) Uani 1 1 d . . . . .
H13A H 0.970453 0.338446 1.059888 0.049 Uiso 1 1 calc R U . . .
H13B H 1.008975 0.306505 0.954464 0.049 Uiso 1 1 calc R U . . .
C14 C 0.89549(16) 0.29028(15) 0.7466(3) 0.0389(7) Uani 1 1 d . . . . .
H14A H 0.936612 0.263451 0.735886 0.047 Uiso 1 1 calc R U . . .
H14B H 0.851364 0.266502 0.701452 0.047 Uiso 1 1 calc R U . . .
C15 C 0.89840(16) 0.29833(15) 0.8948(3) 0.0397(7) Uani 1 1 d . . . . .
H15 H 0.896728 0.253215 0.935566 0.048 Uiso 1 1 calc R U . . .
C16 C 0.71009(14) 0.54856(13) 0.5179(3) 0.0272(6) Uani 1 1 d . . . . .
C17 C 0.68211(14) 0.51779(13) 0.6157(3) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.707410 0.509869 0.705030 0.036 Uiso 1 1 calc R U . . .
C18 C 0.61052(14) 0.50063(14) 0.5599(3) 0.0318(7) Uani 1 1 d . . . . .
H18 H 0.579533 0.478785 0.604312 0.038 Uiso 1 1 calc R U . . .
C19 C 0.59314(14) 0.52158(14) 0.4268(3) 0.0311(7) Uani 1 1 d . . . . .
H19 H 0.548114 0.516942 0.365460 0.037 Uiso 1 1 calc R U . . .
C20 C 0.65410(13) 0.55059(13) 0.4004(3) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.657375 0.568632 0.317617 0.035 Uiso 1 1 calc R U . . .
C21 C 0.78485(13) 0.57636(13) 0.5350(3) 0.0281(6) Uani 1 1 d . . . . .
H21 H 0.814335 0.540096 0.509259 0.034 Uiso 1 1 calc R U . . .
C22 C 0.78804(14) 0.63725(15) 0.4446(3) 0.0332(7) Uani 1 1 d . . . . .
H22 H 0.763949 0.625807 0.350624 0.040 Uiso 1 1 calc R U . . .
C23 C 0.86631(15) 0.65445(15) 0.4549(3) 0.0386(7) Uani 1 1 d . . . . .
H23A H 0.890199 0.615806 0.424903 0.046 Uiso 1 1 calc R U . . .
H23B H 0.869137 0.692917 0.396413 0.046 Uiso 1 1 calc R U . . .
C24 C 0.90392(15) 0.67178(15) 0.5975(3) 0.0371(7) Uani 1 1 d . . . . .
H24 H 0.955006 0.682262 0.603292 0.045 Uiso 1 1 calc R U . . .
C25 C 0.89900(14) 0.61253(15) 0.6884(3) 0.0350(7) Uani 1 1 d . . . . .
H25A H 0.923449 0.623841 0.781220 0.042 Uiso 1 1 calc R U . . .
H25B H 0.922912 0.573045 0.661560 0.042 Uiso 1 1 calc R U . . .
C26 C 0.82066(13) 0.59599(14) 0.6795(3) 0.0292(6) Uani 1 1 d . . . . .
H26 H 0.817873 0.557597 0.739650 0.035 Uiso 1 1 calc R U . . .
C27 C 0.75127(15) 0.69820(15) 0.4889(3) 0.0371(7) Uani 1 1 d . . . . .
H27A H 0.752739 0.736529 0.429335 0.045 Uiso 1 1 calc R U . . .
H27B H 0.700799 0.687545 0.483626 0.045 Uiso 1 1 calc R U . . .
C28 C 0.86770(15) 0.73269(15) 0.6403(3) 0.0403(7) Uani 1 1 d . . . . .
H28A H 0.870834 0.771100 0.581931 0.048 Uiso 1 1 calc R U . . .
H28B H 0.892192 0.745082 0.732515 0.048 Uiso 1 1 calc R U . . .
C29 C 0.78494(15) 0.65732(14) 0.7226(3) 0.0324(7) Uani 1 1 d . . . . .
H29A H 0.808790 0.668793 0.815601 0.039 Uiso 1 1 calc R U . . .
H29B H 0.734461 0.647122 0.718133 0.039 Uiso 1 1 calc R U . . .
C30 C 0.78936(15) 0.71680(14) 0.6322(3) 0.0363(7) Uani 1 1 d . . . . .
H30 H 0.765862 0.756693 0.660936 0.044 Uiso 1 1 calc R U . . .
C31 C 0.73402(14) 0.48622(14) 0.1982(3) 0.0277(6) Uani 1 1 d . . . . .
C32 C 0.80958(14) 0.49057(14) 0.2347(3) 0.0298(6) Uani 1 1 d . . . . .
C33 C 0.84354(15) 0.53553(15) 0.1699(3) 0.0336(7) Uani 1 1 d . . . . .
H33 H 0.893878 0.539394 0.196631 0.040 Uiso 1 1 calc R U . . .
C34 C 0.80597(15) 0.57481(15) 0.0675(3) 0.0376(7) Uani 1 1 d . . . . .
H34 H 0.830255 0.604680 0.022824 0.045 Uiso 1 1 calc R U . . .
C35 C 0.73318(15) 0.57043(15) 0.0307(3) 0.0365(7) Uani 1 1 d . . . . .
H35 H 0.707639 0.597436 -0.040405 0.044 Uiso 1 1 calc R U . . .
C36 C 0.69535(14) 0.52749(14) 0.0945(3) 0.0316(7) Uani 1 1 d . . . . .
C37 C 0.85255(14) 0.44279(14) 0.3372(3) 0.0328(7) Uani 1 1 d . . . . .
H37 H 0.827319 0.437705 0.409650 0.039 Uiso 1 1 calc R U . . .
C38 C 0.85517(16) 0.37429(15) 0.2742(3) 0.0412(8) Uani 1 1 d . . . . .
H38A H 0.806605 0.358212 0.237012 0.062 Uiso 1 1 calc R U . . .
H38B H 0.880399 0.342772 0.341877 0.062 Uiso 1 1 calc R U . . .
H38C H 0.880205 0.377823 0.203375 0.062 Uiso 1 1 calc R U . . .
C39 C 0.92819(15) 0.46543(17) 0.4000(3) 0.0429(8) Uani 1 1 d . . . . .
H39A H 0.955315 0.467073 0.332083 0.064 Uiso 1 1 calc R U . . .
H39B H 0.950779 0.433793 0.469768 0.064 Uiso 1 1 calc R U . . .
H39C H 0.927255 0.510027 0.438741 0.064 Uiso 1 1 calc R U . . .
C40 C 0.61377(14) 0.52952(15) 0.0477(3) 0.0369(7) Uani 1 1 d . . . . .
H40 H 0.593971 0.499176 0.106129 0.044 Uiso 1 1 calc R U . . .
C41 C 0.58769(16) 0.50480(17) -0.0959(3) 0.0462(8) Uani 1 1 d . . . . .
H41A H 0.604376 0.535342 -0.155477 0.069 Uiso 1 1 calc R U . . .
H41B H 0.535571 0.503437 -0.120443 0.069 Uiso 1 1 calc R U . . .
H41C H 0.606458 0.459840 -0.103408 0.069 Uiso 1 1 calc R U . . .
C42 C 0.58414(17) 0.60015(17) 0.0573(3) 0.0479(8) Uani 1 1 d . . . . .
H42A H 0.600696 0.616641 0.148467 0.072 Uiso 1 1 calc R U . . .
H42B H 0.532026 0.598653 0.032601 0.072 Uiso 1 1 calc R U . . .
H42C H 0.600797 0.630186 -0.003213 0.072 Uiso 1 1 calc R U . . .
C43 C 0.64735(16) 0.36338(15) 0.0859(3) 0.0371(7) Uani 1 1 d . . . . .
H43A H 0.677063 0.388541 0.039074 0.056 Uiso 1 1 calc R U . . .
H43B H 0.599242 0.358828 0.028405 0.056 Uiso 1 1 calc R U . . .
H43C H 0.667909 0.318882 0.108930 0.056 Uiso 1 1 calc R U . . .
C44 C 0.64402(14) 0.40019(14) 0.2109(3) 0.0298(6) Uani 1 1 d . . . . .
C45 C 0.59801(14) 0.39103(13) 0.2896(3) 0.0299(6) Uani 1 1 d . . . . .
C46 C 0.53607(14) 0.34718(14) 0.2740(3) 0.0311(7) Uani 1 1 d . . . . .
C47 C 0.52380(16) 0.28856(16) 0.1977(3) 0.0419(8) Uani 1 1 d . . . . .
H47 H 0.557149 0.275145 0.149450 0.050 Uiso 1 1 calc R U . . .
C48 C 0.46371(17) 0.24981(16) 0.1916(3) 0.0491(9) Uani 1 1 d . . . . .
H48 H 0.456527 0.210157 0.139581 0.059 Uiso 1 1 calc R U . . .
C49 C 0.41405(17) 0.26838(17) 0.2607(3) 0.0470(8) Uani 1 1 d . . . . .
H49 H 0.372715 0.241973 0.255271 0.056 Uiso 1 1 calc R U . . .
C50 C 0.42519(15) 0.32524(16) 0.3367(3) 0.0396(8) Uani 1 1 d . . . . .
H50 H 0.391434 0.338382 0.384316 0.048 Uiso 1 1 calc R U . . .
C51 C 0.48546(14) 0.36348(15) 0.3444(3) 0.0351(7) Uani 1 1 d . . . . .
H51 H 0.492783 0.402130 0.399317 0.042 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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 C45 67.47(10) . . ?
N1 Ti1 C18 132.07(10) . . ?
C45 Ti1 C18 104.33(10) . . ?
N1 Ti1 C19 98.63(9) . . ?
C45 Ti1 C19 83.40(10) . . ?
C18 Ti1 C19 34.61(9) . . ?
N1 Ti1 C2 90.60(9) . . ?
C45 Ti1 C2 98.19(10) . . ?
C18 Ti1 C2 136.74(10) . . ?
C19 Ti1 C2 170.50(10) . . ?
N1 Ti1 C4 132.08(10) . . ?
C45 Ti1 C4 82.95(10) . . ?
C18 Ti1 C4 90.32(10) . . ?
C19 Ti1 C4 115.02(10) . . ?
C2 Ti1 C4 56.19(10) . . ?
N1 Ti1 C3 99.27(10) . . ?
C45 Ti1 C3 71.90(10) . . ?
C18 Ti1 C3 123.83(10) . . ?
C19 Ti1 C3 140.83(10) . . ?
C2 Ti1 C3 33.70(9) . . ?
C4 Ti1 C3 33.87(10) . . ?
N1 Ti1 C17 126.72(9) . . ?
C45 Ti1 C17 137.71(10) . . ?
C18 Ti1 C17 34.32(9) . . ?
C19 Ti1 C17 56.62(9) . . ?
C2 Ti1 C17 119.00(9) . . ?
C4 Ti1 C17 100.67(10) . . ?
C3 Ti1 C17 130.50(10) . . ?
N1 Ti1 C20 77.60(9) . . ?
C45 Ti1 C20 99.48(10) . . ?
C18 Ti1 C20 56.59(10) . . ?
C19 Ti1 C20 33.91(9) . . ?
C2 Ti1 C20 152.98(9) . . ?
C4 Ti1 C20 146.55(10) . . ?
C3 Ti1 C20 171.34(9) . . ?
C17 Ti1 C20 55.62(9) . . ?
N1 Ti1 C1 115.54(9) . . ?
C45 Ti1 C1 128.14(10) . . ?
C18 Ti1 C1 106.17(10) . . ?
C19 Ti1 C1 139.68(10) . . ?
C2 Ti1 C1 34.19(9) . . ?
C4 Ti1 C1 56.21(9) . . ?
C3 Ti1 C1 56.31(9) . . ?
C17 Ti1 C1 84.92(9) . . ?
C20 Ti1 C1 132.34(9) . . ?
N1 Ti1 C5 146.18(9) . . ?
C45 Ti1 C5 116.32(10) . . ?
C18 Ti1 C5 81.11(10) . . ?
C19 Ti1 C5 115.14(10) . . ?
C2 Ti1 C5 55.75(10) . . ?
C4 Ti1 C5 33.40(9) . . ?
C3 Ti1 C5 55.56(10) . . ?
C17 Ti1 C5 75.04(10) . . ?
C20 Ti1 C5 130.49(10) . . ?
C1 Ti1 C5 33.53(9) . . ?
N1 Ti1 C44 34.77(9) . . ?
C45 Ti1 C44 33.37(10) . . ?
C18 Ti1 C44 127.61(9) . . ?
C19 Ti1 C44 95.96(9) . . ?
C2 Ti1 C44 90.33(9) . . ?
C4 Ti1 C44 105.34(10) . . ?
C3 Ti1 C44 79.96(10) . . ?
C17 Ti1 C44 148.63(10) . . ?
C20 Ti1 C44 93.27(9) . . ?
C1 Ti1 C44 124.27(9) . . ?
C5 Ti1 C44 135.33(10) . . ?
C31 N1 C44 122.4(2) . . ?
C31 N1 Ti1 142.62(18) . . ?
C44 N1 Ti1 90.09(15) . . ?
C5 C1 C2 106.4(2) . . ?
C5 C1 C6 127.4(2) . . ?
C2 C1 C6 125.9(2) . . ?
C5 C1 Ti1 73.45(15) . . ?
C2 C1 Ti1 71.65(15) . . ?
C6 C1 Ti1 124.91(18) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 Ti1 73.45(16) . . ?
C1 C2 Ti1 74.15(15) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ti1 C2 H2 118.5 . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Ti1 72.85(16) . . ?
C4 C3 Ti1 72.88(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Ti1 C3 H3 120.1 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Ti1 74.68(16) . . ?
C3 C4 Ti1 73.25(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Ti1 C4 H4 118.0 . . ?
C4 C5 C1 109.1(3) . . ?
C4 C5 Ti1 71.92(16) . . ?
C1 C5 Ti1 73.03(16) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ti1 C5 H5 121.3 . . ?
C1 C6 C11 112.0(2) . . ?
C1 C6 C7 112.1(2) . . ?
C11 C6 C7 108.1(2) . . ?
C1 C6 H6 108.2 . . ?
C11 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C12 C7 C8 109.3(2) . . ?
C12 C7 C6 109.9(2) . . ?
C8 C7 C6 109.1(2) . . ?
C12 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
C6 C7 H7 109.5 . . ?
C9 C8 C7 110.5(2) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C13 C9 C8 108.8(2) . . ?
C13 C9 C10 109.4(2) . . ?
C8 C9 C10 108.5(2) . . ?
C13 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C10 C9 H9 110.0 . . ?
C9 C10 C11 110.3(2) . . ?
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 108.9(2) . . ?
C14 C11 C6 110.8(2) . . ?
C10 C11 C6 109.1(2) . . ?
C14 C11 H11 109.4 . . ?
C10 C11 H11 109.4 . . ?
C6 C11 H11 109.4 . . ?
C15 C12 C7 110.0(2) . . ?
C15 C12 H12A 109.7 . . ?
C7 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C7 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C9 C13 C15 109.8(2) . . ?
C9 C13 H13A 109.7 . . ?
C15 C13 H13A 109.7 . . ?
C9 C13 H13B 109.7 . . ?
C15 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C11 C14 C15 109.4(2) . . ?
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 110.3(3) . . ?
C12 C15 C14 108.9(2) . . ?
C13 C15 C14 109.2(3) . . ?
C12 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C17 C16 C20 106.5(2) . . ?
C17 C16 C21 127.0(2) . . ?
C20 C16 C21 126.5(2) . . ?
C17 C16 Ti1 70.98(15) . . ?
C20 C16 Ti1 71.51(15) . . ?
C21 C16 Ti1 123.93(17) . . ?
C16 C17 C18 109.0(2) . . ?
C16 C17 Ti1 75.67(15) . . ?
C18 C17 Ti1 70.13(15) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
Ti1 C17 H17 120.4 . . ?
C19 C18 C17 107.8(2) . . ?
C19 C18 Ti1 73.55(15) . . ?
C17 C18 Ti1 75.55(15) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Ti1 C18 H18 116.9 . . ?
C20 C19 C18 107.9(2) . . ?
C20 C19 Ti1 75.54(15) . . ?
C18 C19 Ti1 71.84(15) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Ti1 C19 H19 118.5 . . ?
C19 C20 C16 108.8(2) . . ?
C19 C20 Ti1 70.55(15) . . ?
C16 C20 Ti1 74.92(15) . . ?
C19 C20 H20 125.6 . . ?
C16 C20 H20 125.6 . . ?
Ti1 C20 H20 120.6 . . ?
C16 C21 C26 113.2(2) . . ?
C16 C21 C22 113.3(2) . . ?
C26 C21 C22 108.4(2) . . ?
C16 C21 H21 107.2 . . ?
C26 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C23 C22 C27 109.0(2) . . ?
C23 C22 C21 108.7(2) . . ?
C27 C22 C21 110.5(2) . . ?
C23 C22 H22 109.5 . . ?
C27 C22 H22 109.5 . . ?
C21 C22 H22 109.5 . . ?
C24 C23 C22 110.3(2) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C28 108.8(2) . . ?
C23 C24 C25 109.7(2) . . ?
C28 C24 C25 109.4(2) . . ?
C23 C24 H24 109.6 . . ?
C28 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C24 C25 C26 109.9(2) . . ?
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 108.8(2) . . ?
C29 C26 C21 111.2(2) . . ?
C25 C26 C21 108.4(2) . . ?
C29 C26 H26 109.5 . . ?
C25 C26 H26 109.5 . . ?
C21 C26 H26 109.5 . . ?
C30 C27 C22 109.5(2) . . ?
C30 C27 H27A 109.8 . . ?
C22 C27 H27A 109.8 . . ?
C30 C27 H27B 109.8 . . ?
C22 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C24 C28 C30 109.9(2) . . ?
C24 C28 H28A 109.7 . . ?
C30 C28 H28A 109.7 . . ?
C24 C28 H28B 109.7 . . ?
C30 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C26 C29 C30 110.1(2) . . ?
C26 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C26 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C28 109.4(2) . . ?
C29 C30 C27 108.7(2) . . ?
C28 C30 C27 109.6(2) . . ?
C29 C30 H30 109.7 . . ?
C28 C30 H30 109.7 . . ?
C27 C30 H30 109.7 . . ?
N1 C31 C36 123.5(2) . . ?
N1 C31 C32 117.5(2) . . ?
C36 C31 C32 118.9(2) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 C37 120.4(2) . . ?
C31 C32 C37 120.0(2) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.5(2) . . ?
C35 C36 C40 117.0(2) . . ?
C31 C36 C40 124.5(2) . . ?
C32 C37 C39 114.8(2) . . ?
C32 C37 C38 109.6(2) . . ?
C39 C37 C38 108.7(2) . . ?
C32 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
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 . . ?
C41 C40 C42 108.7(2) . . ?
C41 C40 C36 111.4(2) . . ?
C42 C40 C36 112.1(2) . . ?
C41 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C36 C40 H40 108.2 . . ?
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 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N1 111.8(2) . . ?
C45 C44 C43 128.7(3) . . ?
N1 C44 C43 118.5(2) . . ?
C45 C44 Ti1 58.18(15) . . ?
N1 C44 Ti1 55.14(12) . . ?
C43 C44 Ti1 158.8(2) . . ?
C44 C45 C46 130.9(3) . . ?
C44 C45 Ti1 88.44(17) . . ?
C46 C45 Ti1 136.7(2) . . ?
C51 C46 C47 116.6(3) . . ?
C51 C46 C45 117.7(3) . . ?
C47 C46 C45 125.7(3) . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 122.2(3) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
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 2.034(2) . ?
Ti1 C45 2.107(3) . ?
Ti1 C18 2.350(3) . ?
Ti1 C19 2.372(3) . ?
Ti1 C2 2.412(3) . ?
Ti1 C4 2.415(3) . ?
Ti1 C3 2.419(3) . ?
Ti1 C17 2.420(3) . ?
Ti1 C20 2.436(3) . ?
Ti1 C1 2.444(3) . ?
Ti1 C5 2.450(3) . ?
Ti1 C44 2.479(3) . ?
N1 C31 1.413(3) . ?
N1 C44 1.413(3) . ?
C1 C5 1.412(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.525(4) . ?
C2 C3 1.401(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.543(4) . ?
C6 C7 1.544(4) . ?
C6 H6 1.0000 . ?
C7 C12 1.524(4) . ?
C7 C8 1.538(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.527(4) . ?
C9 C10 1.533(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.536(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.529(4) . ?
C11 H11 1.0000 . ?
C12 C15 1.520(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.533(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.537(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.407(4) . ?
C16 C20 1.420(4) . ?
C16 C21 1.522(4) . ?
C17 C18 1.409(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.541(4) . ?
C21 C22 1.548(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.535(4) . ?
C22 C27 1.539(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.526(4) . ?
C24 C25 1.533(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.535(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.529(4) . ?
C26 H26 1.0000 . ?
C27 C30 1.536(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.534(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C36 1.416(4) . ?
C31 C32 1.423(4) . ?
C32 C33 1.384(4) . ?
C32 C37 1.518(4) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.537(4) . ?
C37 C39 1.520(4) . ?
C37 C38 1.524(4) . ?
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 C41 1.534(4) . ?
C40 C42 1.537(4) . ?
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 1.509(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.364(4) . ?
C45 C46 1.463(4) . ?
C46 C51 1.401(4) . ?
C46 C47 1.402(4) . ?
C47 C48 1.388(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
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 -0.2(3) . . . . ?
C6 C1 C2 C3 173.7(2) . . . . ?
Ti1 C1 C2 C3 -65.99(19) . . . . ?
C5 C1 C2 Ti1 65.78(19) . . . . ?
C6 C1 C2 Ti1 -120.3(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
Ti1 C2 C3 C4 -64.9(2) . . . . ?
C1 C2 C3 Ti1 66.45(19) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
Ti1 C3 C4 C5 -67.2(2) . . . . ?
C2 C3 C4 Ti1 64.85(19) . . . . ?
C3 C4 C5 C1 2.2(3) . . . . ?
Ti1 C4 C5 C1 -64.0(2) . . . . ?
C3 C4 C5 Ti1 66.2(2) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C6 C1 C5 C4 -175.1(3) . . . . ?
Ti1 C1 C5 C4 63.3(2) . . . . ?
C2 C1 C5 Ti1 -64.56(18) . . . . ?
C6 C1 C5 Ti1 121.6(3) . . . . ?
C5 C1 C6 C11 142.3(3) . . . . ?
C2 C1 C6 C11 -30.4(4) . . . . ?
Ti1 C1 C6 C11 -122.2(2) . . . . ?
C5 C1 C6 C7 20.6(4) . . . . ?
C2 C1 C6 C7 -152.1(3) . . . . ?
Ti1 C1 C6 C7 116.1(2) . . . . ?
C1 C6 C7 C12 64.9(3) . . . . ?
C11 C6 C7 C12 -59.0(3) . . . . ?
C1 C6 C7 C8 -175.2(2) . . . . ?
C11 C6 C7 C8 60.9(3) . . . . ?
C12 C7 C8 C9 59.3(3) . . . . ?
C6 C7 C8 C9 -60.9(3) . . . . ?
C7 C8 C9 C13 -59.7(3) . . . . ?
C7 C8 C9 C10 59.3(3) . . . . ?
C13 C9 C10 C11 59.1(3) . . . . ?
C8 C9 C10 C11 -59.5(3) . . . . ?
C9 C10 C11 C14 -59.7(3) . . . . ?
C9 C10 C11 C6 61.3(3) . . . . ?
C1 C6 C11 C14 -65.2(3) . . . . ?
C7 C6 C11 C14 58.7(3) . . . . ?
C1 C6 C11 C10 174.9(2) . . . . ?
C7 C6 C11 C10 -61.2(3) . . . . ?
C8 C7 C12 C15 -58.3(3) . . . . ?
C6 C7 C12 C15 61.4(3) . . . . ?
C8 C9 C13 C15 59.3(3) . . . . ?
C10 C9 C13 C15 -59.1(3) . . . . ?
C10 C11 C14 C15 60.3(3) . . . . ?
C6 C11 C14 C15 -59.6(3) . . . . ?
C7 C12 C15 C13 58.9(3) . . . . ?
C7 C12 C15 C14 -60.9(3) . . . . ?
C9 C13 C15 C12 -59.5(3) . . . . ?
C9 C13 C15 C14 60.2(3) . . . . ?
C11 C14 C15 C12 59.7(3) . . . . ?
C11 C14 C15 C13 -60.8(3) . . . . ?
C20 C16 C17 C18 0.5(3) . . . . ?
C21 C16 C17 C18 178.7(2) . . . . ?
Ti1 C16 C17 C18 -62.67(19) . . . . ?
C20 C16 C17 Ti1 63.13(18) . . . . ?
C21 C16 C17 Ti1 -118.7(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
Ti1 C17 C18 C19 -67.06(19) . . . . ?
C16 C17 C18 Ti1 66.24(19) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
Ti1 C18 C19 C20 -67.56(19) . . . . ?
C17 C18 C19 Ti1 68.42(19) . . . . ?
C18 C19 C20 C16 -0.6(3) . . . . ?
Ti1 C19 C20 C16 -65.67(19) . . . . ?
C18 C19 C20 Ti1 65.09(19) . . . . ?
C17 C16 C20 C19 0.1(3) . . . . ?
C21 C16 C20 C19 -178.1(2) . . . . ?
Ti1 C16 C20 C19 62.86(19) . . . . ?
C17 C16 C20 Ti1 -62.78(18) . . . . ?
C21 C16 C20 Ti1 119.0(3) . . . . ?
C17 C16 C21 C26 -24.4(4) . . . . ?
C20 C16 C21 C26 153.4(3) . . . . ?
Ti1 C16 C21 C26 -115.3(2) . . . . ?
C17 C16 C21 C22 -148.4(3) . . . . ?
C20 C16 C21 C22 29.5(4) . . . . ?
Ti1 C16 C21 C22 120.7(2) . . . . ?
C16 C21 C22 C23 -171.8(2) . . . . ?
C26 C21 C22 C23 61.7(3) . . . . ?
C16 C21 C22 C27 68.6(3) . . . . ?
C26 C21 C22 C27 -57.9(3) . . . . ?
C27 C22 C23 C24 60.4(3) . . . . ?
C21 C22 C23 C24 -60.1(3) . . . . ?
C22 C23 C24 C28 -60.9(3) . . . . ?
C22 C23 C24 C25 58.7(3) . . . . ?
C23 C24 C25 C26 -59.3(3) . . . . ?
C28 C24 C25 C26 60.0(3) . . . . ?
C24 C25 C26 C29 -59.9(3) . . . . ?
C24 C25 C26 C21 61.2(3) . . . . ?
C16 C21 C26 C29 -69.3(3) . . . . ?
C22 C21 C26 C29 57.3(3) . . . . ?
C16 C21 C26 C25 171.1(2) . . . . ?
C22 C21 C26 C25 -62.3(3) . . . . ?
C23 C22 C27 C30 -58.8(3) . . . . ?
C21 C22 C27 C30 60.6(3) . . . . ?
C23 C24 C28 C30 60.4(3) . . . . ?
C25 C24 C28 C30 -59.5(3) . . . . ?
C25 C26 C29 C30 59.9(3) . . . . ?
C21 C26 C29 C30 -59.5(3) . . . . ?
C26 C29 C30 C28 -59.7(3) . . . . ?
C26 C29 C30 C27 60.0(3) . . . . ?
C24 C28 C30 C29 59.3(3) . . . . ?
C24 C28 C30 C27 -59.9(3) . . . . ?
C22 C27 C30 C29 -60.6(3) . . . . ?
C22 C27 C30 C28 58.9(3) . . . . ?
C44 N1 C31 C36 44.6(4) . . . . ?
Ti1 N1 C31 C36 -101.9(3) . . . . ?
C44 N1 C31 C32 -137.8(3) . . . . ?
Ti1 N1 C31 C32 75.7(4) . . . . ?
N1 C31 C32 C33 -176.7(2) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
N1 C31 C32 C37 7.5(4) . . . . ?
C36 C31 C32 C37 -174.7(2) . . . . ?
C31 C32 C33 C34 -2.2(4) . . . . ?
C37 C32 C33 C34 173.6(3) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C31 -1.5(4) . . . . ?
C34 C35 C36 C40 177.4(3) . . . . ?
N1 C31 C36 C35 178.4(2) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
N1 C31 C36 C40 -0.5(4) . . . . ?
C32 C31 C36 C40 -178.1(3) . . . . ?
C33 C32 C37 C39 23.1(4) . . . . ?
C31 C32 C37 C39 -161.2(3) . . . . ?
C33 C32 C37 C38 -99.6(3) . . . . ?
C31 C32 C37 C38 76.2(3) . . . . ?
C35 C36 C40 C41 65.5(3) . . . . ?
C31 C36 C40 C41 -115.6(3) . . . . ?
C35 C36 C40 C42 -56.5(3) . . . . ?
C31 C36 C40 C42 122.4(3) . . . . ?
C31 N1 C44 C45 -146.7(2) . . . . ?
Ti1 N1 C44 C45 13.8(2) . . . . ?
C31 N1 C44 C43 43.5(4) . . . . ?
Ti1 N1 C44 C43 -156.1(2) . . . . ?
C31 N1 C44 Ti1 -160.4(3) . . . . ?
N1 C44 C45 C46 -173.2(3) . . . . ?
C43 C44 C45 C46 -4.6(5) . . . . ?
Ti1 C44 C45 C46 -159.9(4) . . . . ?
N1 C44 C45 Ti1 -13.3(2) . . . . ?
C43 C44 C45 Ti1 155.3(3) . . . . ?
C44 C45 C46 C51 -159.1(3) . . . . ?
Ti1 C45 C46 C51 50.9(4) . . . . ?
C44 C45 C46 C47 23.2(5) . . . . ?
Ti1 C45 C46 C47 -126.8(3) . . . . ?
C51 C46 C47 C48 1.0(4) . . . . ?
C45 C46 C47 C48 178.8(3) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C46 1.5(4) . . . . ?
C47 C46 C51 C50 -1.9(4) . . . . ?
C45 C46 C51 C50 -179.8(3) . . . . ?
