# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2070445'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(C15H19)2(C21H25N)
_chemical_formula_sum            'C51 H63 N Ti'
_chemical_formula_weight         737.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.3982(6)
_cell_length_b                   19.9869(7)
_cell_length_c                   10.3954(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.314(2)
_cell_angle_gamma                90
_cell_volume                     3905.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6700
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      57.68

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.120
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9226
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71245
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         58.925
_diffrn_reflns_theta_full        58.926
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5606
_reflns_number_gt                4334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5606
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.044



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2070446'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(C15H19)2(C16H23N)
_chemical_formula_sum            'C46 H61 N Ti'
_chemical_formula_weight         675.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   14.6868(8)
_cell_length_b                   11.3121(6)
_cell_length_c                   22.0238(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.0155(16)
_cell_angle_gamma                90
_cell_volume                     3658.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      34.87

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.268
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            193658
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16067
_reflns_number_gt                13309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16067
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.066



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2070447'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(C15H19)2(C21H25N)
_chemical_formula_sum            'C51 H63 N Ti'
_chemical_formula_weight         737.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   18.7684(9)
_cell_length_b                   15.8524(7)
_cell_length_c                   27.8285(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.9782(18)
_cell_angle_gamma                90
_cell_volume                     7959.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9677
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.85

_exptl_crystal_description       plate
_exptl_crystal_colour            'green red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            372823
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23312
_reflns_number_gt                19424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23312
_refine_ls_number_parameters     979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.52098(2) 0.53155(2) 0.23648(2) 0.00920(4) Uani 1 1 d . . . . .
N1 N 0.47918(5) 0.55373(6) 0.16037(4) 0.01046(18) Uani 1 1 d . . . . .
C1 C 0.44386(7) 0.43489(7) 0.27201(4) 0.0117(2) Uani 1 1 d . . . . .
C2 C 0.51980(7) 0.41417(7) 0.29118(4) 0.0128(2) Uani 1 1 d . . . . .
H2 H 0.547849 0.418760 0.325157 0.015 Uiso 1 1 calc R U . . .
C3 C 0.54723(7) 0.38537(7) 0.25122(5) 0.0138(2) Uani 1 1 d . . . . .
H3 H 0.596441 0.367421 0.253808 0.017 Uiso 1 1 calc R U . . .
C4 C 0.48852(7) 0.38825(7) 0.20735(5) 0.0140(2) Uani 1 1 d . . . . .
H4 H 0.490739 0.371852 0.174958 0.017 Uiso 1 1 calc R U . . .
C5 C 0.42567(7) 0.41973(7) 0.21977(4) 0.0132(2) Uani 1 1 d . . . . .
H5 H 0.378553 0.429315 0.196806 0.016 Uiso 1 1 calc R U . . .
C6 C 0.39211(7) 0.46417(7) 0.30189(4) 0.0128(2) Uani 1 1 d . . . . .
H6 H 0.401740 0.525658 0.308714 0.015 Uiso 1 1 calc R U . . .
C7 C 0.30926(7) 0.45490(8) 0.27380(5) 0.0163(2) Uani 1 1 d . . . . .
H7 H 0.299535 0.482004 0.240168 0.020 Uiso 1 1 calc R U . . .
C8 C 0.26340(8) 0.49957(9) 0.30420(5) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.277288 0.559941 0.308149 0.026 Uiso 1 1 calc R U . . .
H8B H 0.210062 0.495894 0.286222 0.026 Uiso 1 1 calc R U . . .
C9 C 0.27734(8) 0.45833(8) 0.35582(5) 0.0204(3) Uani 1 1 d . . . . .
H9 H 0.247556 0.487841 0.375500 0.024 Uiso 1 1 calc R U . . .
C10 C 0.35999(8) 0.46426(9) 0.38352(5) 0.0211(3) Uani 1 1 d . . . . .
H10A H 0.369274 0.437428 0.416797 0.025 Uiso 1 1 calc R U . . .
H10B H 0.374915 0.524235 0.388470 0.025 Uiso 1 1 calc R U . . .
C11 C 0.40597(7) 0.41977(8) 0.35310(5) 0.0151(2) Uani 1 1 d . . . . .
H11 H 0.459774 0.423687 0.371423 0.018 Uiso 1 1 calc R U . . .
C12 C 0.28643(7) 0.36168(9) 0.26742(5) 0.0190(2) Uani 1 1 d . . . . .
H12A H 0.233264 0.357230 0.249127 0.023 Uiso 1 1 calc R U . . .
H12B H 0.315489 0.332332 0.247693 0.023 Uiso 1 1 calc R U . . .
C13 C 0.25477(8) 0.36507(9) 0.34938(5) 0.0210(3) Uani 1 1 d . . . . .
H13A H 0.201298 0.360475 0.331934 0.025 Uiso 1 1 calc R U . . .
H13B H 0.263620 0.338041 0.382577 0.025 Uiso 1 1 calc R U . . .
C14 C 0.38316(7) 0.32681(8) 0.34619(5) 0.0182(2) Uani 1 1 d . . . . .
H14A H 0.393259 0.298956 0.379222 0.022 Uiso 1 1 calc R U . . .
H14B H 0.412557 0.297811 0.326554 0.022 Uiso 1 1 calc R U . . .
C15 C 0.30032(7) 0.32002(8) 0.31890(5) 0.0186(2) Uani 1 1 d . . . . .
H15 H 0.285608 0.259257 0.314692 0.022 Uiso 1 1 calc R U . . .
C16 C 0.59853(7) 0.59708(7) 0.31487(4) 0.0122(2) Uani 1 1 d . . . . .
C17 C 0.58610(7) 0.66017(7) 0.27722(5) 0.0139(2) Uani 1 1 d . . . . .
H17 H 0.560524 0.711774 0.277577 0.017 Uiso 1 1 calc R U . . .
C18 C 0.61773(7) 0.63405(8) 0.23928(5) 0.0149(2) Uani 1 1 d . . . . .
H18 H 0.616689 0.664455 0.209672 0.018 Uiso 1 1 calc R U . . .
C19 C 0.65129(7) 0.55459(8) 0.25305(5) 0.0144(2) Uani 1 1 d . . . . .
H19 H 0.676488 0.521749 0.234314 0.017 Uiso 1 1 calc R U . . .
C20 C 0.64049(7) 0.53290(8) 0.29985(4) 0.0132(2) Uani 1 1 d . . . . .
H20 H 0.658484 0.483214 0.318290 0.016 Uiso 1 1 calc R U . . .
C21 C 0.57079(7) 0.59653(7) 0.36112(4) 0.0126(2) Uani 1 1 d . . . . .
H21 H 0.523517 0.563611 0.352732 0.015 Uiso 1 1 calc R U . . .
C22 C 0.62483(7) 0.55236(8) 0.40614(5) 0.0156(2) Uani 1 1 d . . . . .
H22 H 0.637746 0.495311 0.395694 0.019 Uiso 1 1 calc R U . . .
C23 C 0.58725(8) 0.54270(8) 0.44836(5) 0.0188(2) Uani 1 1 d . . . . .
H23A H 0.541675 0.508428 0.436530 0.023 Uiso 1 1 calc R U . . .
H23B H 0.621046 0.513205 0.477063 0.023 Uiso 1 1 calc R U . . .
C24 C 0.56758(7) 0.62983(8) 0.46491(5) 0.0180(2) Uani 1 1 d . . . . .
H24 H 0.542687 0.623429 0.492183 0.022 Uiso 1 1 calc R U . . .
C25 C 0.51542(7) 0.67527(8) 0.42003(5) 0.0186(2) Uani 1 1 d . . . . .
H25A H 0.469071 0.642461 0.407776 0.022 Uiso 1 1 calc R U . . .
H25B H 0.502470 0.731589 0.430507 0.022 Uiso 1 1 calc R U . . .
C26 C 0.55316(7) 0.68505(8) 0.37787(5) 0.0154(2) Uani 1 1 d . . . . .
H26 H 0.518853 0.714902 0.348977 0.018 Uiso 1 1 calc R U . . .
C27 C 0.69589(7) 0.60472(9) 0.42508(5) 0.0200(3) Uani 1 1 d . . . . .
H27A H 0.720561 0.611049 0.398086 0.024 Uiso 1 1 calc R U . . .
H27B H 0.730509 0.575454 0.453502 0.024 Uiso 1 1 calc R U . . .
C28 C 0.63867(8) 0.68207(9) 0.48383(5) 0.0213(3) Uani 1 1 d . . . . .
H28A H 0.626405 0.738311 0.494824 0.026 Uiso 1 1 calc R U . . .
H28B H 0.672706 0.653523 0.512817 0.026 Uiso 1 1 calc R U . . .
C29 C 0.62423(8) 0.73709(8) 0.39710(5) 0.0198(3) Uani 1 1 d . . . . .
H29A H 0.648904 0.743986 0.370152 0.024 Uiso 1 1 calc R U . . .
H29B H 0.611834 0.793829 0.407305 0.024 Uiso 1 1 calc R U . . .
C30 C 0.67654(8) 0.69212(9) 0.44184(5) 0.0210(3) Uani 1 1 d . . . . .
H30 H 0.722909 0.726003 0.454292 0.025 Uiso 1 1 calc R U . . .
C31 C 0.46065(7) 0.50687(7) 0.11475(4) 0.0115(2) Uani 1 1 d . . . . .
C32 C 0.51721(7) 0.46362(7) 0.09957(4) 0.0138(2) Uani 1 1 d . . . . .
C33 C 0.49929(8) 0.42475(8) 0.05284(5) 0.0167(2) Uani 1 1 d . . . . .
H33 H 0.537304 0.398121 0.041798 0.020 Uiso 1 1 calc R U . . .
C34 C 0.42734(8) 0.42407(8) 0.02214(5) 0.0182(2) Uani 1 1 d . . . . .
H34 H 0.416372 0.397956 -0.009786 0.022 Uiso 1 1 calc R U . . .
C35 C 0.37182(7) 0.46154(8) 0.03827(5) 0.0165(2) Uani 1 1 d . . . . .
H35 H 0.322220 0.458914 0.017695 0.020 Uiso 1 1 calc R U . . .
C36 C 0.38681(7) 0.50347(7) 0.08435(4) 0.0134(2) Uani 1 1 d . . . . .
C37 C 0.59710(7) 0.45942(8) 0.13226(5) 0.0177(2) Uani 1 1 d . . . . .
H37 H 0.595306 0.459537 0.167844 0.021 Uiso 1 1 calc R U . . .
C38 C 0.63684(10) 0.37854(12) 0.12435(6) 0.0409(5) Uani 1 1 d . . . . .
H38A H 0.607246 0.329522 0.128473 0.061 Uiso 1 1 calc R U . . .
H38B H 0.685506 0.375871 0.148942 0.061 Uiso 1 1 calc R U . . .
H38C H 0.643217 0.378390 0.090562 0.061 Uiso 1 1 calc R U . . .
C39 C 0.64293(8) 0.53592(11) 0.12545(6) 0.0305(3) Uani 1 1 d . . . . .
H39A H 0.644221 0.539189 0.090533 0.046 Uiso 1 1 calc R U . . .
H39B H 0.693534 0.530250 0.147216 0.046 Uiso 1 1 calc R U . . .
H39C H 0.620407 0.587367 0.134231 0.046 Uiso 1 1 calc R U . . .
C40 C 0.32100(7) 0.54159(8) 0.09855(5) 0.0174(2) Uani 1 1 d . . . . .
H40 H 0.339993 0.572297 0.130950 0.021 Uiso 1 1 calc R U . . .
C41 C 0.26670(8) 0.47314(11) 0.10552(5) 0.0264(3) Uani 1 1 d . . . . .
H41A H 0.244601 0.445202 0.073461 0.040 Uiso 1 1 calc R U . . .
H41B H 0.227515 0.499104 0.117634 0.040 Uiso 1 1 calc R U . . .
H41C H 0.293363 0.431472 0.129909 0.040 Uiso 1 1 calc R U . . .
C42 C 0.27935(8) 0.60497(9) 0.05887(5) 0.0233(3) Uani 1 1 d . . . . .
H42A H 0.313888 0.648358 0.053981 0.035 Uiso 1 1 calc R U . . .
H42B H 0.239582 0.631549 0.070090 0.035 Uiso 1 1 calc R U . . .
H42C H 0.258033 0.575388 0.027250 0.035 Uiso 1 1 calc R U . . .
C43 C 0.43176(7) 0.61607(7) 0.24063(4) 0.0123(2) Uani 1 1 d . . . . .
H43A H 0.3909(9) 0.5785(10) 0.2279(6) 0.019(4) Uiso 1 1 d . . . . .
H43B H 0.4301(9) 0.6442(10) 0.2714(6) 0.015(4) Uiso 1 1 d . . . . .
C44 C 0.44630(7) 0.67014(7) 0.20221(4) 0.0121(2) Uani 1 1 d . . . . .
H44 H 0.447124 0.729538 0.206884 0.015 Uiso 1 1 calc R U . . .
C45 C 0.45899(6) 0.63799(7) 0.15903(4) 0.0111(2) Uani 1 1 d . . . . .
C46 C 0.45096(6) 0.69435(7) 0.11512(4) 0.0113(2) Uani 1 1 d . . . . .
C47 C 0.48607(7) 0.68051(7) 0.07749(5) 0.0142(2) Uani 1 1 d . . . . .
H47 H 0.518286 0.633558 0.079797 0.017 Uiso 1 1 calc R U . . .
C48 C 0.47431(8) 0.73477(8) 0.03673(5) 0.0172(2) Uani 1 1 d . . . . .
H48 H 0.499149 0.724854 0.011780 0.021 Uiso 1 1 calc R U . . .
C49 C 0.42671(8) 0.80324(8) 0.03209(5) 0.0185(2) Uani 1 1 d . . . . .
H49 H 0.418565 0.839785 0.004045 0.022 Uiso 1 1 calc R U . . .
C50 C 0.39121(7) 0.81752(8) 0.06900(5) 0.0168(2) Uani 1 1 d . . . . .
H50 H 0.358684 0.864277 0.066319 0.020 Uiso 1 1 calc R U . . .
C51 C 0.40304(7) 0.76380(7) 0.10978(5) 0.0138(2) Uani 1 1 d . . . . .
H51 H 0.378143 0.774239 0.134643 0.017 Uiso 1 1 calc R U . . .
Ti2 Ti -0.01787(2) 0.67490(2) 0.28308(2) 0.00990(4) Uani 1 1 d . . . . .
N2 N 0.01624(6) 0.65538(6) 0.35855(4) 0.01258(19) Uani 1 1 d . . . . .
C52 C -0.09800(7) 0.61393(7) 0.20451(4) 0.0125(2) Uani 1 1 d . . . . .
C53 C -0.13587(7) 0.68290(8) 0.21824(5) 0.0146(2) Uani 1 1 d . . . . .
H53 H -0.149614 0.733130 0.199340 0.018 Uiso 1 1 calc R U . . .
C54 C -0.15009(7) 0.66528(8) 0.26463(5) 0.0169(2) Uani 1 1 d . . . . .
H54 H -0.173293 0.701989 0.282727 0.020 Uiso 1 1 calc R U . . .
C55 C -0.12355(7) 0.58333(8) 0.27906(5) 0.0168(2) Uani 1 1 d . . . . .
H55 H -0.126565 0.554457 0.308349 0.020 Uiso 1 1 calc R U . . .
C56 C -0.09179(7) 0.55187(8) 0.24239(4) 0.0144(2) Uani 1 1 d . . . . .
H56 H -0.069738 0.497825 0.242841 0.017 Uiso 1 1 calc R U . . .
C57 C -0.06828(7) 0.60757(7) 0.15934(4) 0.0123(2) Uani 1 1 d . . . . .
H57 H -0.016918 0.631251 0.169116 0.015 Uiso 1 1 calc R U . . .
C58 C -0.06272(7) 0.51552(7) 0.14295(4) 0.0141(2) Uani 1 1 d . . . . .
H58 H -0.034208 0.481707 0.172293 0.017 Uiso 1 1 calc R U . . .
C59 C -0.02216(7) 0.51336(8) 0.10206(5) 0.0185(2) Uani 1 1 d . . . . .
H59A H 0.028183 0.537326 0.115097 0.022 Uiso 1 1 calc R U . . .
H59B H -0.017218 0.454287 0.091884 0.022 Uiso 1 1 calc R U . . .
C60 C -0.06578(8) 0.56460(8) 0.05687(5) 0.0191(3) Uani 1 1 d . . . . .
H60 H -0.039316 0.563215 0.030219 0.023 Uiso 1 1 calc R U . . .
C61 C -0.07301(8) 0.65616(8) 0.07270(5) 0.0190(3) Uani 1 1 d . . . . .
H61A H -0.100987 0.689441 0.043486 0.023 Uiso 1 1 calc R U . . .
H61B H -0.023158 0.681529 0.085408 0.023 Uiso 1 1 calc R U . . .
C62 C -0.11356(7) 0.65861(8) 0.11369(5) 0.0155(2) Uani 1 1 d . . . . .
H62 H -0.118047 0.718424 0.123902 0.019 Uiso 1 1 calc R U . . .
C63 C -0.14027(7) 0.47731(8) 0.12255(5) 0.0169(2) Uani 1 1 d . . . . .
H63A H -0.166540 0.477819 0.148906 0.020 Uiso 1 1 calc R U . . .
H63B H -0.136055 0.418038 0.112468 0.020 Uiso 1 1 calc R U . . .
C64 C -0.14322(8) 0.52677(9) 0.03670(5) 0.0210(3) Uani 1 1 d . . . . .
H64A H -0.139177 0.467841 0.025967 0.025 Uiso 1 1 calc R U . . .
H64B H -0.171453 0.559426 0.007288 0.025 Uiso 1 1 calc R U . . .
C65 C -0.19125(7) 0.62037(8) 0.09348(5) 0.0192(3) Uani 1 1 d . . . . .
H65A H -0.220106 0.653691 0.064565 0.023 Uiso 1 1 calc R U . . .
H65B H -0.217713 0.621882 0.119719 0.023 Uiso 1 1 calc R U . . .
C66 C -0.18423(7) 0.52865(8) 0.07735(5) 0.0189(2) Uani 1 1 d . . . . .
H66 H -0.234729 0.503622 0.064000 0.023 Uiso 1 1 calc R U . . .
C67 C 0.06652(7) 0.76108(7) 0.24825(4) 0.0124(2) Uani 1 1 d . . . . .
C68 C 0.08348(7) 0.77725(7) 0.30035(4) 0.0129(2) Uani 1 1 d . . . . .
H68 H 0.129089 0.764364 0.324211 0.015 Uiso 1 1 calc R U . . .
C69 C 0.02180(7) 0.81548(7) 0.31096(5) 0.0138(2) Uani 1 1 d . . . . .
H69 H 0.018903 0.833316 0.342961 0.017 Uiso 1 1 calc R U . . .
C70 C -0.03477(7) 0.82265(7) 0.26594(5) 0.0139(2) Uani 1 1 d . . . . .
H70 H -0.082659 0.845939 0.262049 0.017 Uiso 1 1 calc R U . . .
C71 C -0.00727(7) 0.78878(7) 0.22745(4) 0.0131(2) Uani 1 1 d . . . . .
H71 H -0.034057 0.785222 0.193155 0.016 Uiso 1 1 calc R U . . .
C72 C 0.11755(7) 0.72720(8) 0.21925(5) 0.0140(2) Uani 1 1 d . . . . .
H72 H 0.108092 0.665258 0.214531 0.017 Uiso 1 1 calc R U . . .
C73 C 0.10241(7) 0.76752(8) 0.16703(4) 0.0141(2) Uani 1 1 d . . . . .
H73 H 0.048540 0.761871 0.149220 0.017 Uiso 1 1 calc R U . . .
C74 C 0.14822(8) 0.72166(9) 0.13706(5) 0.0196(3) Uani 1 1 d . . . . .
H74A H 0.134329 0.661264 0.133609 0.024 Uiso 1 1 calc R U . . .
H74B H 0.137936 0.746369 0.103169 0.024 Uiso 1 1 calc R U . . .
C75 C 0.23087(8) 0.73036(9) 0.16416(5) 0.0192(3) Uani 1 1 d . . . . .
H75 H 0.260873 0.699821 0.145026 0.023 Uiso 1 1 calc R U . . .
C76 C 0.24628(9) 0.69315(11) 0.21667(6) 0.0287(3) Uani 1 1 d . . . . .
H76A H 0.299677 0.698668 0.234152 0.034 Uiso 1 1 calc R U . . .
H76B H 0.233562 0.632403 0.214389 0.034 Uiso 1 1 calc R U . . .
C77 C 0.20038(7) 0.73914(10) 0.24650(5) 0.0223(3) Uani 1 1 d . . . . .
H77 H 0.211241 0.714566 0.280853 0.027 Uiso 1 1 calc R U . . .
C78 C 0.12338(7) 0.86098(8) 0.17143(5) 0.0179(2) Uani 1 1 d . . . . .
H78A H 0.112058 0.886479 0.137699 0.021 Uiso 1 1 calc R U . . .
H78B H 0.093884 0.890820 0.190674 0.021 Uiso 1 1 calc R U . . .
C79 C 0.25110(7) 0.82404(9) 0.16755(5) 0.0209(3) Uani 1 1 d . . . . .
H79A H 0.240508 0.848329 0.133532 0.025 Uiso 1 1 calc R U . . .
H79B H 0.304699 0.830842 0.184058 0.025 Uiso 1 1 calc R U . . .
C80 C 0.22174(8) 0.83274(11) 0.25002(5) 0.0262(3) Uani 1 1 d . . . . .
H80A H 0.193063 0.863287 0.269541 0.031 Uiso 1 1 calc R U . . .
H80B H 0.275081 0.838786 0.267520 0.031 Uiso 1 1 calc R U . . .
C81 C 0.20582(8) 0.87084(9) 0.19767(5) 0.0213(3) Uani 1 1 d . . . . .
H81 H 0.219362 0.932013 0.200172 0.026 Uiso 1 1 calc R U . . .
C82 C 0.03716(7) 0.70327(7) 0.40394(4) 0.0139(2) Uani 1 1 d . . . . .
C83 C -0.01608(7) 0.75276(8) 0.41862(5) 0.0156(2) Uani 1 1 d . . . . .
C84 C 0.00678(8) 0.80263(8) 0.46164(5) 0.0188(3) Uani 1 1 d . . . . .
H84 H -0.028824 0.835849 0.471587 0.023 Uiso 1 1 calc R U . . .
C85 C 0.07987(8) 0.80472(8) 0.48999(5) 0.0202(3) Uani 1 1 d . . . . .
H85 H 0.094284 0.838877 0.519111 0.024 Uiso 1 1 calc R U . . .
C86 C 0.13173(8) 0.75663(8) 0.47552(5) 0.0198(3) Uani 1 1 d . . . . .
H86 H 0.181939 0.758078 0.495083 0.024 Uiso 1 1 calc R U . . .
C87 C 0.11221(7) 0.70580(8) 0.43279(5) 0.0166(2) Uani 1 1 d . . . . .
C88 C -0.09784(7) 0.75410(9) 0.39056(5) 0.0195(3) Uani 1 1 d . . . . .
H88 H -0.106477 0.711070 0.363287 0.023 Uiso 1 1 calc R U . . .
C89 C -0.14716(9) 0.73180(11) 0.42447(6) 0.0289(3) Uani 1 1 d . . . . .
H89A H -0.130443 0.678442 0.441682 0.043 Uiso 1 1 calc R U . . .
H89B H -0.198643 0.726037 0.404189 0.043 Uiso 1 1 calc R U . . .
H89C H -0.143896 0.776660 0.449216 0.043 Uiso 1 1 calc R U . . .
C90 C -0.12371(8) 0.84000(10) 0.36666(5) 0.0247(3) Uani 1 1 d . . . . .
H90A H -0.116727 0.883002 0.392845 0.037 Uiso 1 1 calc R U . . .
H90B H -0.176297 0.836800 0.348280 0.037 Uiso 1 1 calc R U . . .
H90C H -0.094621 0.855054 0.343581 0.037 Uiso 1 1 calc R U . . .
C91 C 0.17398(8) 0.65556(9) 0.42022(5) 0.0205(3) Uani 1 1 d . . . . .
H91 H 0.153356 0.628673 0.386757 0.025 Uiso 1 1 calc R U . . .
C92 C 0.20160(9) 0.58523(10) 0.45891(6) 0.0275(3) Uani 1 1 d . . . . .
H92A H 0.220588 0.610239 0.492190 0.041 Uiso 1 1 calc R U . . .
H92B H 0.241295 0.553605 0.450361 0.041 Uiso 1 1 calc R U . . .
H92C H 0.160526 0.547014 0.458828 0.041 Uiso 1 1 calc R U . . .
C93 C 0.23978(8) 0.71183(11) 0.41760(6) 0.0300(3) Uani 1 1 d . . . . .
H93A H 0.221474 0.760176 0.395742 0.045 Uiso 1 1 calc R U . . .
H93B H 0.274267 0.679090 0.404188 0.045 Uiso 1 1 calc R U . . .
H93C H 0.265443 0.731984 0.451196 0.045 Uiso 1 1 calc R U . . .
C94 C 0.06792(7) 0.58101(8) 0.28291(5) 0.0148(2) Uani 1 1 d . . . . .
H94A H 0.0716(9) 0.5490(11) 0.2536(6) 0.022(4) Uiso 1 1 d . . . . .
H94B H 0.1106(10) 0.6174(11) 0.2965(6) 0.025(4) Uiso 1 1 d . . . . .
C95 C 0.04472(7) 0.53196(8) 0.32002(5) 0.0154(2) Uani 1 1 d . . . . .
H95 H 0.042439 0.472307 0.316704 0.018 Uiso 1 1 calc R U . . .
C96 C 0.02589(7) 0.56818(8) 0.35981(5) 0.0148(2) Uani 1 1 d . . . . .
C97 C 0.00549(8) 0.51419(8) 0.39762(5) 0.0197(3) Uani 1 1 d . . . . .
C98 C -0.05481(9) 0.53444(9) 0.41556(5) 0.0240(3) Uani 1 1 d . . . . .
H98 H -0.080843 0.585675 0.405381 0.029 Uiso 1 1 calc R U . . .
C99 C -0.07752(11) 0.48074(10) 0.44818(6) 0.0329(4) Uani 1 1 d . . . . .
H99 H -0.119060 0.495241 0.459746 0.039 Uiso 1 1 calc R U . . .
C100 C -0.03970(12) 0.40649(10) 0.46370(6) 0.0384(4) Uani 1 1 d . . . . .
H100 H -0.054894 0.370011 0.486114 0.046 Uiso 1 1 calc R U . . .
C101 C 0.02034(11) 0.38557(9) 0.44645(6) 0.0356(4) Uani 1 1 d . . . . .
H101 H 0.046280 0.334403 0.457026 0.043 Uiso 1 1 calc R U . . .
C102 C 0.04331(10) 0.43883(9) 0.41364(5) 0.0264(3) Uani 1 1 d . . . . .
H102 H 0.084810 0.423819 0.402152 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.0761(10) . ?
Ti1 C43 2.1724(12) . ?
Ti1 C3 2.3812(12) . ?
Ti1 C19 2.3888(12) . ?
Ti1 C2 2.4080(12) . ?
Ti1 C18 2.4219(12) . ?
Ti1 C4 2.4325(12) . ?
Ti1 C20 2.4420(12) . ?
Ti1 C5 2.4698(12) . ?
Ti1 C17 2.4847(12) . ?
Ti1 C16 2.4917(12) . ?
Ti1 C1 2.4918(12) . ?
N1 C45 1.3861(14) . ?
N1 C31 1.4287(14) . ?
C1 C2 1.4160(17) . ?
C1 C5 1.4193(16) . ?
C1 C6 1.5149(16) . ?
C2 C3 1.4231(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4022(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4087(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5433(17) . ?
C6 C11 1.5458(17) . ?
C6 H6 1.0000 . ?
C7 C12 1.5353(18) . ?
C7 C8 1.5358(18) . ?
C7 H7 1.0000 . ?
C8 C9 1.534(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.533(2) . ?
C9 C13 1.5347(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.5366(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5318(18) . ?
C11 H11 1.0000 . ?
C12 C15 1.5334(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5360(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5348(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C20 1.4182(16) . ?
C16 C17 1.4204(16) . ?
C16 C21 1.5155(16) . ?
C17 C18 1.4085(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4134(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.4142(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.5429(16) . ?
C21 C22 1.5457(17) . ?
C21 H21 1.0000 . ?
C22 C23 1.5355(18) . ?
C22 C27 1.5356(18) . ?
C22 H22 1.0000 . ?
C23 C24 1.5328(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.5350(19) . ?
C24 C25 1.5376(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.5361(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.5341(18) . ?
C26 H26 1.0000 . ?
C27 C30 1.5371(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.5339(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C36 1.4120(17) . ?
C31 C32 1.4220(16) . ?
C32 C33 1.3939(17) . ?
C32 C37 1.5262(18) . ?
C33 C34 1.3850(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.3776(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.4025(17) . ?
C35 H35 0.9500 . ?
C36 C40 1.5217(17) . ?
C37 C39 1.528(2) . ?
C37 C38 1.529(2) . ?
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 1.5370(19) . ?
C40 C42 1.5377(19) . ?
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 1.4535(16) . ?
C43 H43A 0.959(17) . ?
C43 H43B 0.974(16) . ?
C44 C45 1.3851(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.4875(16) . ?
C46 C47 1.3995(16) . ?
C46 C51 1.4034(16) . ?
C47 C48 1.3919(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.3890(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.3882(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.3869(17) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
Ti2 N2 2.0436(10) . ?
Ti2 C94 2.1936(12) . ?
Ti2 C70 2.3937(12) . ?
Ti2 C54 2.3967(13) . ?
Ti2 C69 2.4092(12) . ?
Ti2 C71 2.4217(12) . ?
Ti2 C55 2.4355(13) . ?
Ti2 C53 2.4447(12) . ?
Ti2 C68 2.4450(12) . ?
Ti2 C56 2.4792(12) . ?
Ti2 C67 2.4818(12) . ?
Ti2 C52 2.4831(12) . ?
N2 C96 1.3934(15) . ?
N2 C82 1.4328(15) . ?
C52 C53 1.4127(17) . ?
C52 C56 1.4229(16) . ?
C52 C57 1.5124(16) . ?
C53 C54 1.4164(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.4095(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.4073(17) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.5408(16) . ?
C57 C62 1.5480(16) . ?
C57 H57 1.0000 . ?
C58 C59 1.5338(18) . ?
C58 C63 1.5338(17) . ?
C58 H58 1.0000 . ?
C59 C60 1.5311(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C64 1.5292(19) . ?
C60 C61 1.5337(18) . ?
C60 H60 1.0000 . ?
C61 C62 1.5361(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C65 1.5357(18) . ?
C62 H62 1.0000 . ?
C63 C66 1.5342(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C66 1.5336(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.5379(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66 1.0000 . ?
C67 C71 1.4157(17) . ?
C67 C68 1.4196(16) . ?
C67 C72 1.5108(16) . ?
C68 C69 1.4081(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.4063(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.4164(16) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.5406(17) . ?
C72 C77 1.5422(18) . ?
C72 H72 1.0000 . ?
C73 C78 1.5291(18) . ?
C73 C74 1.5357(17) . ?
C73 H73 1.0000 . ?
C74 C75 1.5330(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.528(2) . ?
C75 C79 1.5293(19) . ?
C75 H75 1.0000 . ?
C76 C77 1.5350(19) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C80 1.533(2) . ?
C77 H77 1.0000 . ?
C78 C81 1.5263(19) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C81 1.5388(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.529(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81 1.0000 . ?
C82 C83 1.4161(18) . ?
C82 C87 1.4169(18) . ?
C83 C84 1.3997(17) . ?
C83 C88 1.5184(19) . ?
C84 C85 1.382(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.381(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.3992(18) . ?
C86 H86 0.9500 . ?
C87 C91 1.5246(19) . ?
C88 C89 1.5341(19) . ?
C88 C90 1.534(2) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.537(2) . ?
C91 C93 1.541(2) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.4519(17) . ?
C94 H94A 0.978(17) . ?
C94 H94B 0.975(18) . ?
C95 C96 1.3771(17) . ?
C95 H95 0.9500 . ?
C96 C97 1.4858(17) . ?
C97 C98 1.394(2) . ?
C97 C102 1.398(2) . ?
C98 C99 1.3942(19) . ?
C98 H98 0.9500 . ?
C99 C100 1.381(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.381(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.396(2) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?

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 82.50(4) . . ?
N1 Ti1 C3 110.05(4) . . ?
C43 Ti1 C3 135.81(4) . . ?
N1 Ti1 C19 104.50(4) . . ?
C43 Ti1 C19 131.20(5) . . ?
C3 Ti1 C19 87.89(4) . . ?
N1 Ti1 C2 135.17(4) . . ?
C43 Ti1 C2 107.55(4) . . ?
C3 Ti1 C2 34.57(4) . . ?
C19 Ti1 C2 100.55(4) . . ?
N1 Ti1 C18 89.35(4) . . ?
C43 Ti1 C18 99.59(4) . . ?
C3 Ti1 C18 121.98(4) . . ?
C19 Ti1 C18 34.16(4) . . ?
C2 Ti1 C18 129.45(4) . . ?
N1 Ti1 C4 80.13(4) . . ?
C43 Ti1 C4 117.89(5) . . ?
C3 Ti1 C4 33.85(4) . . ?
C19 Ti1 C4 110.87(4) . . ?
C2 Ti1 C4 56.22(4) . . ?
C18 Ti1 C4 138.94(4) . . ?
N1 Ti1 C20 138.52(4) . . ?
C43 Ti1 C20 121.63(4) . . ?
C3 Ti1 C20 77.22(4) . . ?
C19 Ti1 C20 34.02(4) . . ?
C2 Ti1 C20 73.54(4) . . ?
C18 Ti1 C20 55.90(4) . . ?
C4 Ti1 C20 110.17(4) . . ?
N1 Ti1 C5 83.04(4) . . ?
C43 Ti1 C5 85.62(4) . . ?
C3 Ti1 C5 55.86(4) . . ?
C19 Ti1 C5 142.75(4) . . ?
C2 Ti1 C5 55.40(4) . . ?
C18 Ti1 C5 170.17(4) . . ?
C4 Ti1 C5 33.39(4) . . ?
C20 Ti1 C5 128.01(4) . . ?
N1 Ti1 C17 109.08(4) . . ?
C43 Ti1 C17 76.07(4) . . ?
C3 Ti1 C17 131.87(4) . . ?
C19 Ti1 C17 55.77(4) . . ?
C2 Ti1 C17 115.76(4) . . ?
C18 Ti1 C17 33.33(4) . . ?
C4 Ti1 C17 164.80(4) . . ?
C20 Ti1 C17 54.87(4) . . ?
C5 Ti1 C17 156.15(4) . . ?
N1 Ti1 C16 142.02(4) . . ?
C43 Ti1 C16 88.24(4) . . ?
C3 Ti1 C16 102.21(4) . . ?
C19 Ti1 C16 56.42(4) . . ?
C2 Ti1 C16 82.73(4) . . ?
C18 Ti1 C16 55.95(4) . . ?
C4 Ti1 C16 135.52(4) . . ?
C20 Ti1 C16 33.39(4) . . ?
C5 Ti1 C16 133.02(4) . . ?
C17 Ti1 C16 33.17(4) . . ?
N1 Ti1 C1 114.29(4) . . ?
C43 Ti1 C1 79.49(4) . . ?
C3 Ti1 C1 56.52(4) . . ?
C19 Ti1 C1 133.87(4) . . ?
C2 Ti1 C1 33.54(4) . . ?
C18 Ti1 C1 155.79(4) . . ?
C4 Ti1 C1 55.83(4) . . ?
C20 Ti1 C1 103.72(4) . . ?
C5 Ti1 C1 33.24(4) . . ?
C17 Ti1 C1 126.16(4) . . ?
C16 Ti1 C1 99.91(4) . . ?
C45 N1 C31 118.64(10) . . ?
C45 N1 Ti1 102.38(7) . . ?
C31 N1 Ti1 138.55(8) . . ?
C2 C1 C5 106.25(10) . . ?
C2 C1 C6 126.53(11) . . ?
C5 C1 C6 127.18(11) . . ?
C2 C1 Ti1 69.98(7) . . ?
C5 C1 Ti1 72.53(7) . . ?
C6 C1 Ti1 124.03(8) . . ?
C1 C2 C3 108.86(11) . . ?
C1 C2 Ti1 76.48(7) . . ?
C3 C2 Ti1 71.69(7) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Ti1 C2 H2 118.1 . . ?
C4 C3 C2 107.65(11) . . ?
C4 C3 Ti1 75.08(7) . . ?
C2 C3 Ti1 73.75(7) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Ti1 C3 H3 117.1 . . ?
C3 C4 C5 107.95(11) . . ?
C3 C4 Ti1 71.07(7) . . ?
C5 C4 Ti1 74.76(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Ti1 C4 H4 120.0 . . ?
C4 C5 C1 109.26(11) . . ?
C4 C5 Ti1 71.85(7) . . ?
C1 C5 Ti1 74.23(7) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ti1 C5 H5 120.2 . . ?
C1 C6 C7 113.68(10) . . ?
C1 C6 C11 113.32(10) . . ?
C7 C6 C11 108.30(10) . . ?
C1 C6 H6 107.0 . . ?
C7 C6 H6 107.0 . . ?
C11 C6 H6 107.0 . . ?
C12 C7 C8 109.07(11) . . ?
C12 C7 C6 111.13(10) . . ?
C8 C7 C6 108.45(11) . . ?
C12 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 110.02(11) . . ?
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 109.45(11) . . ?
C10 C9 C13 109.04(11) . . ?
C8 C9 C13 109.33(12) . . ?
C10 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C13 C9 H9 109.7 . . ?
C9 C10 C11 109.80(11) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C14 C11 C10 109.32(10) . . ?
C14 C11 C6 110.61(10) . . ?
C10 C11 C6 108.74(10) . . ?
C14 C11 H11 109.4 . . ?
C10 C11 H11 109.4 . . ?
C6 C11 H11 109.4 . . ?
C15 C12 C7 109.64(10) . . ?
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 109.55(10) . . ?
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 109.85(10) . . ?
C11 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C11 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C12 C15 C14 108.70(10) . . ?
C12 C15 C13 109.78(11) . . ?
C14 C15 C13 109.65(11) . . ?
C12 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
C13 C15 H15 109.6 . . ?
C20 C16 C17 106.22(10) . . ?
C20 C16 C21 126.49(11) . . ?
C17 C16 C21 127.26(11) . . ?
C20 C16 Ti1 71.38(7) . . ?
C17 C16 Ti1 73.14(7) . . ?
C21 C16 Ti1 119.13(8) . . ?
C18 C17 C16 109.18(11) . . ?
C18 C17 Ti1 70.89(7) . . ?
C16 C17 Ti1 73.69(7) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
Ti1 C17 H17 121.7 . . ?
C17 C18 C19 107.87(11) . . ?
C17 C18 Ti1 75.78(7) . . ?
C19 C18 Ti1 71.64(7) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Ti1 C18 H18 118.4 . . ?
C18 C19 C20 107.48(11) . . ?
C18 C19 Ti1 74.20(7) . . ?
C20 C19 Ti1 75.05(7) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
Ti1 C19 H19 116.6 . . ?
C19 C20 C16 109.21(11) . . ?
C19 C20 Ti1 70.93(7) . . ?
C16 C20 Ti1 75.23(7) . . ?
C19 C20 H20 125.4 . . ?
C16 C20 H20 125.4 . . ?
Ti1 C20 H20 120.1 . . ?
C16 C21 C26 113.81(10) . . ?
C16 C21 C22 112.88(10) . . ?
C26 C21 C22 108.33(10) . . ?
C16 C21 H21 107.2 . . ?
C26 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C23 C22 C27 109.26(10) . . ?
C23 C22 C21 109.16(10) . . ?
C27 C22 C21 110.33(10) . . ?
C23 C22 H22 109.4 . . ?
C27 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C24 C23 C22 109.84(10) . . ?
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 109.32(11) . . ?
C23 C24 C25 109.29(10) . . ?
C28 C24 C25 108.95(11) . . ?
C23 C24 H24 109.8 . . ?
C28 C24 H24 109.8 . . ?
C25 C24 H24 109.8 . . ?
C26 C25 C24 110.07(11) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C29 C26 C25 109.11(10) . . ?
C29 C26 C21 110.87(10) . . ?
C25 C26 C21 108.74(10) . . ?
C29 C26 H26 109.4 . . ?
C25 C26 H26 109.4 . . ?
C21 C26 H26 109.4 . . ?
C22 C27 C30 109.62(11) . . ?
C22 C27 H27A 109.7 . . ?
C30 C27 H27A 109.7 . . ?
C22 C27 H27B 109.7 . . ?
C30 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C30 C28 C24 109.63(11) . . ?
C30 C28 H28A 109.7 . . ?
C24 C28 H28A 109.7 . . ?
C30 C28 H28B 109.7 . . ?
C24 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C26 109.53(11) . . ?
C30 C29 H29A 109.8 . . ?
C26 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C26 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C28 109.85(11) . . ?
C29 C30 C27 108.95(11) . . ?
C28 C30 C27 109.59(12) . . ?
C29 C30 H30 109.5 . . ?
C28 C30 H30 109.5 . . ?
C27 C30 H30 109.5 . . ?
C36 C31 C32 119.57(11) . . ?
C36 C31 N1 120.73(10) . . ?
C32 C31 N1 119.70(10) . . ?
C33 C32 C31 118.82(11) . . ?
C33 C32 C37 118.81(11) . . ?
C31 C32 C37 122.36(10) . . ?
C34 C33 C32 121.52(12) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.49(11) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.52(12) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 118.86(11) . . ?
C35 C36 C40 116.92(11) . . ?
C31 C36 C40 124.21(11) . . ?
C32 C37 C39 112.67(11) . . ?
C32 C37 C38 112.88(12) . . ?
C39 C37 C38 109.51(13) . . ?
C32 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
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 C41 111.48(11) . . ?
C36 C40 C42 111.19(11) . . ?
C41 C40 C42 109.16(11) . . ?
C36 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C42 C40 H40 108.3 . . ?
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 91.21(7) . . ?
C44 C43 H43A 112.8(10) . . ?
Ti1 C43 H43A 98.4(10) . . ?
C44 C43 H43B 115.7(9) . . ?
Ti1 C43 H43B 122.8(9) . . ?
H43A C43 H43B 113.2(13) . . ?
C45 C44 C43 122.21(11) . . ?
C45 C44 Ti1 78.82(7) . . ?
C43 C44 Ti1 55.38(6) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
Ti1 C44 H44 142.1 . . ?
C44 C45 N1 116.25(10) . . ?
C44 C45 C46 119.27(10) . . ?
N1 C45 C46 124.47(10) . . ?
C47 C46 C51 117.63(11) . . ?
C47 C46 C45 123.94(11) . . ?
C51 C46 C45 118.37(10) . . ?
C48 C47 C46 120.74(11) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.82(12) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.08(12) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 120.26(12) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 121.46(11) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
N2 Ti2 C94 82.93(4) . . ?
N2 Ti2 C70 109.86(4) . . ?
C94 Ti2 C70 136.10(5) . . ?
N2 Ti2 C54 102.91(4) . . ?
C94 Ti2 C54 132.35(5) . . ?
C70 Ti2 C54 86.97(4) . . ?
N2 Ti2 C69 80.06(4) . . ?
C94 Ti2 C69 117.80(5) . . ?
C70 Ti2 C69 34.05(4) . . ?
C54 Ti2 C69 109.75(4) . . ?
N2 Ti2 C71 135.42(4) . . ?
C94 Ti2 C71 108.36(4) . . ?
C70 Ti2 C71 34.21(4) . . ?
C54 Ti2 C71 99.96(4) . . ?
C69 Ti2 C71 56.22(4) . . ?
N2 Ti2 C55 88.72(4) . . ?
C94 Ti2 C55 100.63(5) . . ?
C70 Ti2 C55 120.83(4) . . ?
C54 Ti2 C55 33.91(4) . . ?
C69 Ti2 C55 137.87(4) . . ?
C71 Ti2 C55 128.62(4) . . ?
N2 Ti2 C53 136.91(4) . . ?
C94 Ti2 C53 123.36(5) . . ?
C70 Ti2 C53 76.04(4) . . ?
C54 Ti2 C53 34.00(4) . . ?
C69 Ti2 C53 109.07(4) . . ?
C71 Ti2 C53 72.94(4) . . ?
C55 Ti2 C53 55.68(4) . . ?
N2 Ti2 C68 83.78(4) . . ?
C94 Ti2 C68 85.35(4) . . ?
C70 Ti2 C68 56.16(4) . . ?
C54 Ti2 C68 142.00(4) . . ?
C69 Ti2 C68 33.71(4) . . ?
C71 Ti2 C68 55.57(4) . . ?
C55 Ti2 C68 169.80(4) . . ?
C53 Ti2 C68 127.47(4) . . ?
N2 Ti2 C56 109.14(4) . . ?
C94 Ti2 C56 77.53(5) . . ?
C70 Ti2 C56 130.69(4) . . ?
C54 Ti2 C56 55.65(4) . . ?
C69 Ti2 C56 163.59(4) . . ?
C71 Ti2 C56 115.38(4) . . ?
C55 Ti2 C56 33.26(4) . . ?
C53 Ti2 C56 54.85(4) . . ?
C68 Ti2 C56 156.80(4) . . ?
N2 Ti2 C67 115.57(4) . . ?
C94 Ti2 C67 79.92(4) . . ?
C70 Ti2 C67 56.45(4) . . ?
C54 Ti2 C67 133.31(4) . . ?
C69 Ti2 C67 56.14(4) . . ?
C71 Ti2 C67 33.53(4) . . ?
C55 Ti2 C67 155.42(4) . . ?
C53 Ti2 C67 103.24(4) . . ?
C68 Ti2 C67 33.48(4) . . ?
C56 Ti2 C67 126.28(4) . . ?
N2 Ti2 C52 142.04(4) . . ?
C94 Ti2 C52 90.06(4) . . ?
C70 Ti2 C52 100.98(4) . . ?
C54 Ti2 C52 56.37(4) . . ?
C69 Ti2 C52 134.61(4) . . ?
C71 Ti2 C52 82.17(4) . . ?
C55 Ti2 C52 55.90(4) . . ?
C53 Ti2 C52 33.31(4) . . ?
C68 Ti2 C52 132.94(4) . . ?
C56 Ti2 C52 33.33(4) . . ?
C67 Ti2 C52 99.63(4) . . ?
C96 N2 C82 120.08(10) . . ?
C96 N2 Ti2 100.26(7) . . ?
C82 N2 Ti2 139.29(8) . . ?
C53 C52 C56 106.23(11) . . ?
C53 C52 C57 127.18(11) . . ?
C56 C52 C57 126.57(11) . . ?
C53 C52 Ti2 71.85(7) . . ?
C56 C52 Ti2 73.19(7) . . ?
C57 C52 Ti2 119.03(8) . . ?
C52 C53 C54 109.20(11) . . ?
C52 C53 Ti2 74.84(7) . . ?
C54 C53 Ti2 71.14(7) . . ?
C52 C53 H53 125.4 . . ?
C54 C53 H53 125.4 . . ?
Ti2 C53 H53 120.3 . . ?
C55 C54 C53 107.51(11) . . ?
C55 C54 Ti2 74.56(7) . . ?
C53 C54 Ti2 74.86(7) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
Ti2 C54 H54 116.5 . . ?
C56 C55 C54 107.89(11) . . ?
C56 C55 Ti2 75.07(7) . . ?
C54 C55 Ti2 71.54(7) . . ?
C56 C55 H55 126.1 . . ?
C54 C55 H55 126.1 . . ?
Ti2 C55 H55 119.2 . . ?
C55 C56 C52 109.11(11) . . ?
C55 C56 Ti2 71.66(7) . . ?
C52 C56 Ti2 73.49(7) . . ?
C55 C56 H56 125.4 . . ?
C52 C56 H56 125.4 . . ?
Ti2 C56 H56 121.1 . . ?
C52 C57 C58 112.32(10) . . ?
C52 C57 C62 113.73(10) . . ?
C58 C57 C62 108.58(10) . . ?
C52 C57 H57 107.3 . . ?
C58 C57 H57 107.3 . . ?
C62 C57 H57 107.3 . . ?
C59 C58 C63 109.32(10) . . ?
C59 C58 C57 109.19(10) . . ?
C63 C58 C57 110.42(10) . . ?
C59 C58 H58 109.3 . . ?
C63 C58 H58 109.3 . . ?
C57 C58 H58 109.3 . . ?
C60 C59 C58 109.58(11) . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C64 C60 C59 109.43(11) . . ?
C64 C60 C61 109.04(12) . . ?
C59 C60 C61 109.62(10) . . ?
C64 C60 H60 109.6 . . ?
C59 C60 H60 109.6 . . ?
C61 C60 H60 109.6 . . ?
C60 C61 C62 109.78(10) . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C65 C62 C61 109.42(10) . . ?
C65 C62 C57 110.21(10) . . ?
C61 C62 C57 108.90(10) . . ?
C65 C62 H62 109.4 . . ?
C61 C62 H62 109.4 . . ?
C57 C62 H62 109.4 . . ?
C58 C63 C66 109.59(10) . . ?
C58 C63 H63A 109.8 . . ?
C66 C63 H63A 109.8 . . ?
C58 C63 H63B 109.8 . . ?
C66 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C60 C64 C66 109.94(10) . . ?
C60 C64 H64A 109.7 . . ?
C66 C64 H64A 109.7 . . ?
C60 C64 H64B 109.7 . . ?
C66 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C62 C65 C66 109.34(11) . . ?
C62 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
C62 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C64 C66 C63 109.18(11) . . ?
C64 C66 C65 109.53(11) . . ?
C63 C66 C65 109.40(10) . . ?
C64 C66 H66 109.6 . . ?
C63 C66 H66 109.6 . . ?
C65 C66 H66 109.6 . . ?
C71 C67 C68 106.30(10) . . ?
C71 C67 C72 125.77(11) . . ?
C68 C67 C72 127.80(11) . . ?
C71 C67 Ti2 70.90(7) . . ?
C68 C67 Ti2 71.84(7) . . ?
C72 C67 Ti2 125.41(8) . . ?
C69 C68 C67 109.01(11) . . ?
C69 C68 Ti2 71.75(7) . . ?
C67 C68 Ti2 74.68(7) . . ?
C69 C68 H68 125.5 . . ?
C67 C68 H68 125.5 . . ?
Ti2 C68 H68 119.8 . . ?
C70 C69 C68 108.09(11) . . ?
C70 C69 Ti2 72.37(7) . . ?
C68 C69 Ti2 74.54(7) . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
Ti2 C69 H69 119.0 . . ?
C69 C70 C71 107.48(11) . . ?
C69 C70 Ti2 73.58(7) . . ?
C71 C70 Ti2 73.98(7) . . ?
C69 C70 H70 126.3 . . ?
C71 C70 H70 126.3 . . ?
Ti2 C70 H70 118.2 . . ?
C67 C71 C70 109.11(11) . . ?
C67 C71 Ti2 75.56(7) . . ?
C70 C71 Ti2 71.82(7) . . ?
C67 C71 H71 125.4 . . ?
C70 C71 H71 125.4 . . ?
Ti2 C71 H71 118.9 . . ?
C67 C72 C73 112.14(10) . . ?
C67 C72 C77 113.28(10) . . ?
C73 C72 C77 108.18(10) . . ?
C67 C72 H72 107.7 . . ?
C73 C72 H72 107.7 . . ?
C77 C72 H72 107.7 . . ?
C78 C73 C74 109.38(10) . . ?
C78 C73 C72 110.48(10) . . ?
C74 C73 C72 109.29(10) . . ?
C78 C73 H73 109.2 . . ?
C74 C73 H73 109.2 . . ?
C72 C73 H73 109.2 . . ?
C75 C74 C73 109.41(10) . . ?
C75 C74 H74A 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C76 C75 C79 109.73(12) . . ?
C76 C75 C74 109.59(11) . . ?
C79 C75 C74 108.55(11) . . ?
C76 C75 H75 109.7 . . ?
C79 C75 H75 109.7 . . ?
C74 C75 H75 109.7 . . ?
C75 C76 C77 110.31(11) . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C80 C77 C76 108.57(12) . . ?
C80 C77 C72 111.14(11) . . ?
C76 C77 C72 108.40(12) . . ?
C80 C77 H77 109.6 . . ?
C76 C77 H77 109.6 . . ?
C72 C77 H77 109.6 . . ?
C81 C78 C73 110.02(11) . . ?
C81 C78 H78A 109.7 . . ?
C73 C78 H78A 109.7 . . ?
C81 C78 H78B 109.7 . . ?
C73 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C75 C79 C81 109.68(11) . . ?
C75 C79 H79A 109.7 . . ?
C81 C79 H79A 109.7 . . ?
C75 C79 H79B 109.7 . . ?
C81 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C81 C80 C77 110.02(11) . . ?
C81 C80 H80A 109.7 . . ?
C77 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C77 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
C78 C81 C80 108.78(11) . . ?
C78 C81 C79 109.22(11) . . ?
C80 C81 C79 109.65(12) . . ?
C78 C81 H81 109.7 . . ?
C80 C81 H81 109.7 . . ?
C79 C81 H81 109.7 . . ?
C83 C82 C87 119.41(11) . . ?
C83 C82 N2 120.27(11) . . ?
C87 C82 N2 120.19(11) . . ?
C84 C83 C82 119.02(12) . . ?
C84 C83 C88 117.41(12) . . ?
C82 C83 C88 123.56(11) . . ?
C85 C84 C83 121.62(13) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C86 C85 C84 119.27(12) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C85 C86 C87 121.68(13) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C86 C87 C82 119.00(12) . . ?
C86 C87 C91 117.27(12) . . ?
C82 C87 C91 123.73(11) . . ?
C83 C88 C89 112.08(12) . . ?
C83 C88 C90 112.94(11) . . ?
C89 C88 C90 107.38(12) . . ?
C83 C88 H88 108.1 . . ?
C89 C88 H88 108.1 . . ?
C90 C88 H88 108.1 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 C92 110.44(11) . . ?
C87 C91 C93 112.23(12) . . ?
C92 C91 C93 109.43(12) . . ?
C87 C91 H91 108.2 . . ?
C92 C91 H91 108.2 . . ?
C93 C91 H91 108.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 Ti2 89.88(8) . . ?
C95 C94 H94A 114.7(10) . . ?
Ti2 C94 H94A 125.0(10) . . ?
C95 C94 H94B 114.5(10) . . ?
Ti2 C94 H94B 97.0(10) . . ?
H94A C94 H94B 113.1(14) . . ?
C96 C95 C94 122.84(11) . . ?
C96 C95 Ti2 76.65(7) . . ?
C94 C95 Ti2 56.58(6) . . ?
C96 C95 H95 118.6 . . ?
C94 C95 H95 118.6 . . ?
Ti2 C95 H95 144.8 . . ?
C95 C96 N2 116.97(11) . . ?
C95 C96 C97 120.16(11) . . ?
N2 C96 C97 122.17(11) . . ?
C95 C96 Ti2 73.24(7) . . ?
N2 C96 Ti2 48.85(6) . . ?
C97 C96 Ti2 148.06(9) . . ?
C98 C97 C102 118.25(13) . . ?
C98 C97 C96 120.91(12) . . ?
C102 C97 C96 120.71(13) . . ?
C99 C98 C97 121.09(15) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C100 C99 C98 120.08(17) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 119.61(14) . . ?
C99 C100 H100 120.2 . . ?
C101 C100 H100 120.2 . . ?
C100 C101 C102 120.69(15) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C97 120.27(16) . . ?
C101 C102 H102 119.9 . . ?
C97 C102 H102 119.9 . . ?

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 -0.98(13) . . . . ?
C6 C1 C2 C3 176.94(11) . . . . ?
Ti1 C1 C2 C3 -64.93(8) . . . . ?
C5 C1 C2 Ti1 63.96(8) . . . . ?
C6 C1 C2 Ti1 -118.13(11) . . . . ?
C1 C2 C3 C4 0.05(13) . . . . ?
Ti1 C2 C3 C4 -68.02(8) . . . . ?
C1 C2 C3 Ti1 68.08(8) . . . . ?
C2 C3 C4 C5 0.91(13) . . . . ?
Ti1 C3 C4 C5 -66.22(8) . . . . ?
C2 C3 C4 Ti1 67.12(8) . . . . ?
C3 C4 C5 C1 -1.54(13) . . . . ?
Ti1 C4 C5 C1 -65.33(8) . . . . ?
C3 C4 C5 Ti1 63.79(8) . . . . ?
C2 C1 C5 C4 1.55(13) . . . . ?
C6 C1 C5 C4 -176.35(11) . . . . ?
Ti1 C1 C5 C4 63.80(8) . . . . ?
C2 C1 C5 Ti1 -62.25(8) . . . . ?
C6 C1 C5 Ti1 119.85(11) . . . . ?
C2 C1 C6 C7 -161.79(11) . . . . ?
C5 C1 C6 C7 15.70(16) . . . . ?
Ti1 C1 C6 C7 109.00(10) . . . . ?
C2 C1 C6 C11 -37.56(16) . . . . ?
C5 C1 C6 C11 139.93(12) . . . . ?
Ti1 C1 C6 C11 -126.77(9) . . . . ?
C1 C6 C7 C12 69.26(13) . . . . ?
C11 C6 C7 C12 -57.64(13) . . . . ?
C1 C6 C7 C8 -170.87(10) . . . . ?
C11 C6 C7 C8 62.23(13) . . . . ?
C12 C7 C8 C9 60.03(14) . . . . ?
C6 C7 C8 C9 -61.12(14) . . . . ?
C7 C8 C9 C10 59.36(14) . . . . ?
C7 C8 C9 C13 -60.01(15) . . . . ?
C8 C9 C10 C11 -59.06(14) . . . . ?
C13 C9 C10 C11 60.49(14) . . . . ?
C9 C10 C11 C14 -60.05(14) . . . . ?
C9 C10 C11 C6 60.80(13) . . . . ?
C1 C6 C11 C14 -69.31(13) . . . . ?
C7 C6 C11 C14 57.80(13) . . . . ?
C1 C6 C11 C10 170.64(10) . . . . ?
C7 C6 C11 C10 -62.25(12) . . . . ?
C8 C7 C12 C15 -59.70(13) . . . . ?
C6 C7 C12 C15 59.80(13) . . . . ?
C10 C9 C13 C15 -60.19(14) . . . . ?
C8 C9 C13 C15 59.43(15) . . . . ?
C10 C11 C14 C15 59.26(14) . . . . ?
C6 C11 C14 C15 -60.45(13) . . . . ?
C7 C12 C15 C14 -60.08(13) . . . . ?
C7 C12 C15 C13 59.84(13) . . . . ?
C11 C14 C15 C12 60.69(13) . . . . ?
C11 C14 C15 C13 -59.32(14) . . . . ?
C9 C13 C15 C12 -59.61(14) . . . . ?
C9 C13 C15 C14 59.74(14) . . . . ?
C20 C16 C17 C18 1.76(14) . . . . ?
C21 C16 C17 C18 -176.53(11) . . . . ?
Ti1 C16 C17 C18 -62.42(9) . . . . ?
C20 C16 C17 Ti1 64.18(8) . . . . ?
C21 C16 C17 Ti1 -114.11(12) . . . . ?
C16 C17 C18 C19 -0.76(14) . . . . ?
Ti1 C17 C18 C19 -64.96(8) . . . . ?
C16 C17 C18 Ti1 64.20(9) . . . . ?
C17 C18 C19 C20 -0.55(14) . . . . ?
Ti1 C18 C19 C20 -68.28(8) . . . . ?
C17 C18 C19 Ti1 67.73(9) . . . . ?
C18 C19 C20 C16 1.66(14) . . . . ?
Ti1 C19 C20 C16 -66.04(9) . . . . ?
C18 C19 C20 Ti1 67.70(8) . . . . ?
C17 C16 C20 C19 -2.10(14) . . . . ?
C21 C16 C20 C19 176.20(11) . . . . ?
Ti1 C16 C20 C19 63.27(9) . . . . ?
C17 C16 C20 Ti1 -65.37(8) . . . . ?
C21 C16 C20 Ti1 112.93(12) . . . . ?
C20 C16 C21 C26 158.44(12) . . . . ?
C17 C16 C21 C26 -23.61(17) . . . . ?
Ti1 C16 C21 C26 -113.99(10) . . . . ?
C20 C16 C21 C22 34.42(16) . . . . ?
C17 C16 C21 C22 -147.62(12) . . . . ?
Ti1 C16 C21 C22 121.99(9) . . . . ?
C16 C21 C22 C23 -171.36(10) . . . . ?
C26 C21 C22 C23 61.66(13) . . . . ?
C16 C21 C22 C27 68.56(13) . . . . ?
C26 C21 C22 C27 -58.41(13) . . . . ?
C27 C22 C23 C24 60.01(14) . . . . ?
C21 C22 C23 C24 -60.72(13) . . . . ?
C22 C23 C24 C28 -60.09(14) . . . . ?
C22 C23 C24 C25 59.07(14) . . . . ?
C23 C24 C25 C26 -59.37(14) . . . . ?
C28 C24 C25 C26 60.02(13) . . . . ?
C24 C25 C26 C29 -60.14(13) . . . . ?
C24 C25 C26 C21 60.90(13) . . . . ?
C16 C21 C26 C29 -68.04(13) . . . . ?
C22 C21 C26 C29 58.39(13) . . . . ?
C16 C21 C26 C25 172.00(10) . . . . ?
C22 C21 C26 C25 -61.56(13) . . . . ?
C23 C22 C27 C30 -59.61(14) . . . . ?
C21 C22 C27 C30 60.41(13) . . . . ?
C23 C24 C28 C30 59.83(14) . . . . ?
C25 C24 C28 C30 -59.54(14) . . . . ?
C25 C26 C29 C30 59.66(13) . . . . ?
C21 C26 C29 C30 -60.07(13) . . . . ?
C26 C29 C30 C28 -59.92(14) . . . . ?
C26 C29 C30 C27 60.14(14) . . . . ?
C24 C28 C30 C29 59.95(14) . . . . ?
C24 C28 C30 C27 -59.72(15) . . . . ?
C22 C27 C30 C29 -60.55(14) . . . . ?
C22 C27 C30 C28 59.67(14) . . . . ?
C45 N1 C31 C36 -54.30(15) . . . . ?
Ti1 N1 C31 C36 116.59(12) . . . . ?
C45 N1 C31 C32 125.25(12) . . . . ?
Ti1 N1 C31 C32 -63.85(16) . . . . ?
C36 C31 C32 C33 5.39(17) . . . . ?
N1 C31 C32 C33 -174.17(11) . . . . ?
C36 C31 C32 C37 -175.60(11) . . . . ?
N1 C31 C32 C37 4.84(17) . . . . ?
C31 C32 C33 C34 -3.04(18) . . . . ?
C37 C32 C33 C34 177.91(12) . . . . ?
C32 C33 C34 C35 -0.93(19) . . . . ?
C33 C34 C35 C36 2.57(19) . . . . ?
C34 C35 C36 C31 -0.17(18) . . . . ?
C34 C35 C36 C40 -179.30(12) . . . . ?
C32 C31 C36 C35 -3.83(17) . . . . ?
N1 C31 C36 C35 175.73(11) . . . . ?
C32 C31 C36 C40 175.24(11) . . . . ?
N1 C31 C36 C40 -5.20(18) . . . . ?
C33 C32 C37 C39 93.46(14) . . . . ?
C31 C32 C37 C39 -85.56(15) . . . . ?
C33 C32 C37 C38 -31.23(18) . . . . ?
C31 C32 C37 C38 149.75(13) . . . . ?
C35 C36 C40 C41 64.43(15) . . . . ?
C31 C36 C40 C41 -114.65(13) . . . . ?
C35 C36 C40 C42 -57.63(15) . . . . ?
C31 C36 C40 C42 123.28(13) . . . . ?
Ti1 C43 C44 C45 44.48(12) . . . . ?
C43 C44 C45 N1 -18.74(17) . . . . ?
Ti1 C44 C45 N1 17.26(9) . . . . ?
C43 C44 C45 C46 161.69(11) . . . . ?
Ti1 C44 C45 C46 -162.31(10) . . . . ?
C31 N1 C45 C44 151.59(11) . . . . ?
Ti1 N1 C45 C44 -22.25(12) . . . . ?
C31 N1 C45 C46 -28.87(16) . . . . ?
Ti1 N1 C45 C46 157.28(10) . . . . ?
C44 C45 C46 C47 156.32(12) . . . . ?
N1 C45 C46 C47 -23.21(18) . . . . ?
C44 C45 C46 C51 -26.41(16) . . . . ?
N1 C45 C46 C51 154.06(11) . . . . ?
C51 C46 C47 C48 0.90(18) . . . . ?
C45 C46 C47 C48 178.19(11) . . . . ?
C46 C47 C48 C49 -0.88(19) . . . . ?
C47 C48 C49 C50 0.5(2) . . . . ?
C48 C49 C50 C51 -0.26(19) . . . . ?
C49 C50 C51 C46 0.32(19) . . . . ?
C47 C46 C51 C50 -0.63(18) . . . . ?
C45 C46 C51 C50 -178.07(11) . . . . ?
C56 C52 C53 C54 2.32(14) . . . . ?
C57 C52 C53 C54 -176.42(11) . . . . ?
Ti2 C52 C53 C54 -63.32(9) . . . . ?
C56 C52 C53 Ti2 65.64(8) . . . . ?
C57 C52 C53 Ti2 -113.10(12) . . . . ?
C52 C53 C54 C55 -2.31(14) . . . . ?
Ti2 C53 C54 C55 -68.00(9) . . . . ?
C52 C53 C54 Ti2 65.69(9) . . . . ?
C53 C54 C55 C56 1.35(14) . . . . ?
Ti2 C54 C55 C56 -66.85(9) . . . . ?
C53 C54 C55 Ti2 68.20(9) . . . . ?
C54 C55 C56 C52 0.08(14) . . . . ?
Ti2 C55 C56 C52 -64.42(9) . . . . ?
C54 C55 C56 Ti2 64.50(9) . . . . ?
C53 C52 C56 C55 -1.48(14) . . . . ?
C57 C52 C56 C55 177.28(11) . . . . ?
Ti2 C52 C56 C55 63.26(9) . . . . ?
C53 C52 C56 Ti2 -64.73(8) . . . . ?
C57 C52 C56 Ti2 114.02(12) . . . . ?
C53 C52 C57 C58 -154.19(12) . . . . ?
C56 C52 C57 C58 27.31(17) . . . . ?
Ti2 C52 C57 C58 117.31(9) . . . . ?
C53 C52 C57 C62 -30.35(17) . . . . ?
C56 C52 C57 C62 151.15(12) . . . . ?
Ti2 C52 C57 C62 -118.86(9) . . . . ?
C52 C57 C58 C59 -172.01(10) . . . . ?
C62 C57 C58 C59 61.33(13) . . . . ?
C52 C57 C58 C63 67.77(13) . . . . ?
C62 C57 C58 C63 -58.89(13) . . . . ?
C63 C58 C59 C60 60.07(13) . . . . ?
C57 C58 C59 C60 -60.82(13) . . . . ?
C58 C59 C60 C64 -59.86(14) . . . . ?
C58 C59 C60 C61 59.68(14) . . . . ?
C64 C60 C61 C62 60.13(13) . . . . ?
C59 C60 C61 C62 -59.65(14) . . . . ?
C60 C61 C62 C65 -60.19(14) . . . . ?
C60 C61 C62 C57 60.34(13) . . . . ?
C52 C57 C62 C65 -66.79(13) . . . . ?
C58 C57 C62 C65 59.04(13) . . . . ?
C52 C57 C62 C61 173.17(10) . . . . ?
C58 C57 C62 C61 -61.00(12) . . . . ?
C59 C58 C63 C66 -60.14(13) . . . . ?
C57 C58 C63 C66 60.00(13) . . . . ?
C59 C60 C64 C66 59.84(14) . . . . ?
C61 C60 C64 C66 -60.05(14) . . . . ?
C61 C62 C65 C66 59.58(13) . . . . ?
C57 C62 C65 C66 -60.14(13) . . . . ?
C60 C64 C66 C63 -59.76(14) . . . . ?
C60 C64 C66 C65 60.02(14) . . . . ?
C58 C63 C66 C64 59.83(13) . . . . ?
C58 C63 C66 C65 -60.03(14) . . . . ?
C62 C65 C66 C64 -59.49(13) . . . . ?
C62 C65 C66 C63 60.16(14) . . . . ?
C71 C67 C68 C69 -1.08(13) . . . . ?
C72 C67 C68 C69 174.82(11) . . . . ?
Ti2 C67 C68 C69 -64.03(8) . . . . ?
C71 C67 C68 Ti2 62.95(8) . . . . ?
C72 C67 C68 Ti2 -121.15(12) . . . . ?
C67 C68 C69 C70 0.82(13) . . . . ?
Ti2 C68 C69 C70 -65.11(8) . . . . ?
C67 C68 C69 Ti2 65.93(8) . . . . ?
C68 C69 C70 C71 -0.22(13) . . . . ?
Ti2 C69 C70 C71 -66.77(8) . . . . ?
C68 C69 C70 Ti2 66.54(8) . . . . ?
C68 C67 C71 C70 0.94(13) . . . . ?
C72 C67 C71 C70 -175.06(11) . . . . ?
Ti2 C67 C71 C70 64.52(8) . . . . ?
C68 C67 C71 Ti2 -63.58(8) . . . . ?
C72 C67 C71 Ti2 120.42(11) . . . . ?
C69 C70 C71 C67 -0.45(13) . . . . ?
Ti2 C70 C71 C67 -66.95(8) . . . . ?
C69 C70 C71 Ti2 66.50(8) . . . . ?
C71 C67 C72 C73 31.59(16) . . . . ?
C68 C67 C72 C73 -143.55(12) . . . . ?
Ti2 C67 C72 C73 122.58(10) . . . . ?
C71 C67 C72 C77 154.39(12) . . . . ?
C68 C67 C72 C77 -20.75(17) . . . . ?
Ti2 C67 C72 C77 -114.61(11) . . . . ?
C67 C72 C73 C78 67.50(13) . . . . ?
C77 C72 C73 C78 -58.14(13) . . . . ?
C67 C72 C73 C74 -172.10(10) . . . . ?
C77 C72 C73 C74 62.27(13) . . . . ?
C78 C73 C74 C75 60.35(14) . . . . ?
C72 C73 C74 C75 -60.72(13) . . . . ?
C73 C74 C75 C76 58.73(14) . . . . ?
C73 C74 C75 C79 -61.09(14) . . . . ?
C79 C75 C76 C77 59.74(16) . . . . ?
C74 C75 C76 C77 -59.36(16) . . . . ?
C75 C76 C77 C80 -59.91(16) . . . . ?
C75 C76 C77 C72 60.94(16) . . . . ?
C67 C72 C77 C80 -67.51(13) . . . . ?
C73 C72 C77 C80 57.46(13) . . . . ?
C67 C72 C77 C76 173.25(11) . . . . ?
C73 C72 C77 C76 -61.78(14) . . . . ?
C74 C73 C78 C81 -59.43(14) . . . . ?
C72 C73 C78 C81 60.91(13) . . . . ?
C76 C75 C79 C81 -58.65(15) . . . . ?
C74 C75 C79 C81 61.08(14) . . . . ?
C76 C77 C80 C81 60.02(14) . . . . ?
C72 C77 C80 C81 -59.12(14) . . . . ?
C73 C78 C81 C80 -60.49(14) . . . . ?
C73 C78 C81 C79 59.16(14) . . . . ?
C77 C80 C81 C78 59.40(14) . . . . ?
C77 C80 C81 C79 -59.98(14) . . . . ?
C75 C79 C81 C78 -60.22(15) . . . . ?
C75 C79 C81 C80 58.89(15) . . . . ?
C96 N2 C82 C83 -121.16(13) . . . . ?
Ti2 N2 C82 C83 67.47(17) . . . . ?
C96 N2 C82 C87 62.94(16) . . . . ?
Ti2 N2 C82 C87 -108.43(14) . . . . ?
C87 C82 C83 C84 -0.47(17) . . . . ?
N2 C82 C83 C84 -176.41(11) . . . . ?
C87 C82 C83 C88 -179.55(11) . . . . ?
N2 C82 C83 C88 4.51(18) . . . . ?
C82 C83 C84 C85 0.05(19) . . . . ?
C88 C83 C84 C85 179.19(12) . . . . ?
C83 C84 C85 C86 0.14(19) . . . . ?
C84 C85 C86 C87 0.1(2) . . . . ?
C85 C86 C87 C82 -0.50(19) . . . . ?
C85 C86 C87 C91 179.80(12) . . . . ?
C83 C82 C87 C86 0.69(18) . . . . ?
N2 C82 C87 C86 176.63(11) . . . . ?
C83 C82 C87 C91 -179.64(11) . . . . ?
N2 C82 C87 C91 -3.70(18) . . . . ?
C84 C83 C88 C89 -54.80(16) . . . . ?
C82 C83 C88 C89 124.30(13) . . . . ?
C84 C83 C88 C90 66.66(15) . . . . ?
C82 C83 C88 C90 -114.25(13) . . . . ?
C86 C87 C91 C92 69.14(15) . . . . ?
C82 C87 C91 C92 -110.54(14) . . . . ?
C86 C87 C91 C93 -53.26(16) . . . . ?
C82 C87 C91 C93 127.06(13) . . . . ?
Ti2 C94 C95 C96 -40.96(13) . . . . ?
C94 C95 C96 N2 11.79(19) . . . . ?
Ti2 C95 C96 N2 -22.43(10) . . . . ?
C94 C95 C96 C97 -177.56(12) . . . . ?
Ti2 C95 C96 C97 148.22(12) . . . . ?
C94 C95 C96 Ti2 34.22(11) . . . . ?
C82 N2 C96 C95 -145.27(12) . . . . ?
Ti2 N2 C96 C95 29.02(13) . . . . ?
C82 N2 C96 C97 44.29(17) . . . . ?
Ti2 N2 C96 C97 -141.42(11) . . . . ?
C82 N2 C96 Ti2 -174.29(13) . . . . ?
C95 C96 C97 C98 -136.62(14) . . . . ?
N2 C96 C97 C98 33.52(19) . . . . ?
Ti2 C96 C97 C98 -29.1(2) . . . . ?
C95 C96 C97 C102 39.16(19) . . . . ?
N2 C96 C97 C102 -150.70(13) . . . . ?
Ti2 C96 C97 C102 146.72(14) . . . . ?
C102 C97 C98 C99 -0.7(2) . . . . ?
C96 C97 C98 C99 175.17(13) . . . . ?
C97 C98 C99 C100 0.7(2) . . . . ?
C98 C99 C100 C101 -0.4(2) . . . . ?
C99 C100 C101 C102 0.2(2) . . . . ?
C100 C101 C102 C97 -0.2(2) . . . . ?
C98 C97 C102 C101 0.5(2) . . . . ?
C96 C97 C102 C101 -175.41(13) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.052


