# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shm10
_database_code_depnum_ccdc_archive 'CCDC 2126498'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-02-07 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(C15H18)(C15H19)(C8H13N2)
_chemical_formula_sum            'C38 H50 N2 Ti'
_chemical_formula_weight         582.70

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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.7397(7)
_cell_length_b                   18.1959(9)
_cell_length_c                   22.9425(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6153.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.76

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9614
_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            278457
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         33.141
_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             11725
_reflns_number_gt                9450
_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 V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_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)+(0.0700P)²+4.5000P] 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         11725
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.43028(2) 0.12621(2) 0.14752(2) 0.01513(6) Uani 1 1 d . . . . .
C1 C 0.48465(15) 0.01977(12) 0.16842(9) 0.0157(3) Uani 0.830(3) 1 d . . P A 1
C2 C 0.48060(15) 0.05472(14) 0.22499(11) 0.0163(4) Uani 0.830(3) 1 d . . P A 1
H2 H 0.441269 0.041215 0.255995 0.020 Uiso 0.830(3) 1 calc R U P A 1
C3 C 0.54443(12) 0.11186(11) 0.22643(9) 0.0201(3) Uani 0.830(3) 1 d . . P A 1
H3 H 0.554731 0.144087 0.258330 0.024 Uiso 0.830(3) 1 calc R U P A 1
C4 C 0.59079(11) 0.11356(12) 0.17265(9) 0.0207(3) Uani 0.830(3) 1 d . . P A 1
H4 H 0.636692 0.147611 0.161903 0.025 Uiso 0.830(3) 1 calc R U P A 1
C5 C 0.55733(12) 0.05611(12) 0.13768(9) 0.0199(3) Uani 0.830(3) 1 d . . P A 1
H5 H 0.579023 0.043342 0.100022 0.024 Uiso 0.830(3) 1 calc R U P A 1
C6 C 0.40211(19) -0.00193(12) 0.13824(9) 0.0154(3) Uani 0.830(3) 1 d . . P A 1
C7 C 0.40982(18) -0.04327(10) 0.08074(7) 0.0201(3) Uani 0.830(3) 1 d . . P A 1
H7 H 0.459850 -0.021685 0.056783 0.024 Uiso 0.830(3) 1 calc R U P A 1
C8 C 0.31961(18) -0.03848(10) 0.04693(8) 0.0230(4) Uani 0.830(3) 1 d . . P A 1
H8A H 0.305733 0.013515 0.037866 0.028 Uiso 0.830(3) 1 calc R U P A 1
H8B H 0.324905 -0.065660 0.009699 0.028 Uiso 0.830(3) 1 calc R U P A 1
C9 C 0.24329(17) -0.07135(10) 0.08361(9) 0.0235(4) Uani 0.830(3) 1 d . . P A 1
H9 H 0.184649 -0.067221 0.061937 0.028 Uiso 0.830(3) 1 calc R U P A 1
C10 C 0.23603(16) -0.02955(11) 0.14166(10) 0.0219(4) Uani 0.830(3) 1 d . . P A
1
H10A H 0.186351 -0.050615 0.165414 0.026 Uiso 0.830(3) 1 calc R U P A 1
H10B H 0.221742 0.022729 0.134024 0.026 Uiso 0.830(3) 1 calc R U P A 1
C11 C 0.32626(19) -0.03525(13) 0.17528(10) 0.0179(4) Uani 0.830(3) 1 d . . P A
1
H11 H 0.321331 -0.007962 0.212980 0.021 Uiso 0.830(3) 1 calc R U P A 1
C12 C 0.43020(16) -0.12518(9) 0.09326(8) 0.0236(4) Uani 0.830(3) 1 d . . P A 1
H12A H 0.436214 -0.152244 0.056021 0.028 Uiso 0.830(3) 1 calc R U P A 1
H12B H 0.488252 -0.129497 0.114687 0.028 Uiso 0.830(3) 1 calc R U P A 1
C13 C 0.26355(16) -0.15265(10) 0.09614(9) 0.0275(4) Uani 0.830(3) 1 d . . P A 1
H13A H 0.213877 -0.174162 0.119646 0.033 Uiso 0.830(3) 1 calc R U P A 1
H13B H 0.267641 -0.180224 0.059029 0.033 Uiso 0.830(3) 1 calc R U P A 1
C14 C 0.34617(17) -0.11717(10) 0.18743(9) 0.0223(3) Uani 0.830(3) 1 d . . P A 1
H14A H 0.403643 -0.121884 0.209451 0.027 Uiso 0.830(3) 1 calc R U P A 1
H14B H 0.296792 -0.138492 0.211296 0.027 Uiso 0.830(3) 1 calc R U P A 1
C15 C 0.35360(16) -0.15877(9) 0.12949(8) 0.0248(4) Uani 0.830(3) 1 d . . P A 1
H15 H 0.367286 -0.211679 0.137334 0.030 Uiso 0.830(3) 1 calc R U P A 1
C1B C 0.4684(9) 0.0069(8) 0.1625(6) 0.025(3) Uiso 0.170(3) 1 d . . P A 2
C2B C 0.4853(12) 0.0429(9) 0.2146(7) 0.030(4) Uiso 0.170(3) 1 d . . P A 2
H2B H 0.451843 0.033168 0.249134 0.036 Uiso 0.170(3) 1 calc R U P A 2
C3B C 0.5598(12) 0.0977(10) 0.2124(8) 0.048(4) Uiso 0.170(3) 1 d . . P A 2
H3B H 0.579611 0.130467 0.242055 0.057 Uiso 0.170(3) 1 calc R U P A 2
C4B C 0.5912(9) 0.0898(8) 0.1598(6) 0.033(3) Uiso 0.170(3) 1 d . . P A 2
H4B H 0.640101 0.117492 0.144080 0.040 Uiso 0.170(3) 1 calc R U P A 2
C5B C 0.5436(11) 0.0351(9) 0.1289(7) 0.043(4) Uiso 0.170(3) 1 d . . P A 2
H5B H 0.558958 0.018779 0.090865 0.051 Uiso 0.170(3) 1 calc R U P A 2
C6B C 0.3834(11) -0.0097(10) 0.1440(7) 0.031(4) Uiso 0.170(3) 1 d . . P A 2
C7B C 0.3784(10) -0.0489(9) 0.0805(7) 0.041(4) Uiso 0.170(3) 1 d . . P A 2
H7B H 0.426780 -0.031130 0.053406 0.049 Uiso 0.170(3) 1 calc R U P A 2
C8B C 0.2871(9) -0.0415(7) 0.0557(6) 0.032(3) Uiso 0.170(3) 1 d . . P A 2
H8BA H 0.277599 0.010546 0.044815 0.039 Uiso 0.170(3) 1 calc R U P A 2
H8BB H 0.284258 -0.070957 0.019450 0.039 Uiso 0.170(3) 1 calc R U P A 2
C9B C 0.2128(9) -0.0642(7) 0.0935(6) 0.033(3) Uiso 0.170(3) 1 d . . P A 2
H9B H 0.153429 -0.057166 0.073154 0.040 Uiso 0.170(3) 1 calc R U P A 2
C10B C 0.2158(9) -0.0176(7) 0.1504(6) 0.027(3) Uiso 0.170(3) 1 d . . P A 2
H10C H 0.206734 0.035070 0.141126 0.033 Uiso 0.170(3) 1 calc R U P A 2
H10D H 0.166919 -0.033335 0.177221 0.033 Uiso 0.170(3) 1 calc R U P A 2
C11B C 0.3051(10) -0.0285(10) 0.1780(8) 0.028(4) Uiso 0.170(3) 1 d . . P A 2
H11B H 0.306649 0.001464 0.214457 0.034 Uiso 0.170(3) 1 calc R U P A 2
C12B C 0.3932(9) -0.1332(7) 0.0999(5) 0.033(3) Uiso 0.170(3) 1 d . . P A 2
H12C H 0.394308 -0.165388 0.065149 0.040 Uiso 0.170(3) 1 calc R U P A 2
H12D H 0.451771 -0.138443 0.120638 0.040 Uiso 0.170(3) 1 calc R U P A 2
C13B C 0.2265(10) -0.1463(7) 0.1092(6) 0.039(3) Uiso 0.170(3) 1 d . . P A 2
H13C H 0.176179 -0.163256 0.134458 0.046 Uiso 0.170(3) 1 calc R U P A 2
H13D H 0.226261 -0.176446 0.073251 0.046 Uiso 0.170(3) 1 calc R U P A 2
C14B C 0.3180(9) -0.1112(7) 0.1955(6) 0.032(3) Uiso 0.170(3) 1 d . . P A 2
H14C H 0.377076 -0.118205 0.215293 0.039 Uiso 0.170(3) 1 calc R U P A 2
H14D H 0.269096 -0.126925 0.222311 0.039 Uiso 0.170(3) 1 calc R U P A 2
C15B C 0.3147(10) -0.1553(8) 0.1402(6) 0.042(3) Uiso 0.170(3) 1 d . . P A 2
H15B H 0.322141 -0.208418 0.150508 0.051 Uiso 0.170(3) 1 calc R U P A 2
C16 C 0.46098(9) 0.23824(7) 0.09574(5) 0.0182(2) Uani 1 1 d . . . . .
C17 C 0.36490(8) 0.23015(7) 0.09848(5) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.324622 0.262144 0.118511 0.021 Uiso 1 1 calc R U . . .
C18 C 0.33905(9) 0.16709(7) 0.06673(5) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.279046 0.149000 0.061982 0.023 Uiso 1 1 calc R U . . .
C19 C 0.41922(10) 0.13572(8) 0.04321(6) 0.0226(2) Uani 1 1 d . . . . .
H19 H 0.422586 0.092415 0.020180 0.027 Uiso 1 1 calc R U . . .
C20 C 0.49300(9) 0.18022(8) 0.06010(6) 0.0216(2) Uani 1 1 d . . . . .
H20 H 0.554474 0.172498 0.049284 0.026 Uiso 1 1 calc R U . . .
C21 C 0.51527(9) 0.29883(8) 0.12443(6) 0.0203(2) Uani 1 1 d . . . . .
H21 H 0.526194 0.284068 0.165827 0.024 Uiso 1 1 calc R U . . .
C22 C 0.60871(9) 0.31080(9) 0.09549(6) 0.0254(3) Uani 1 1 d . . . . .
H22 H 0.642789 0.263303 0.094389 0.030 Uiso 1 1 calc R U . . .
C23 C 0.66233(11) 0.36782(11) 0.13164(8) 0.0355(4) Uani 1 1 d . . . . .
H23A H 0.671035 0.349162 0.171791 0.043 Uiso 1 1 calc R U . . .
H23B H 0.722913 0.375394 0.114007 0.043 Uiso 1 1 calc R U . . .
C24 C 0.61139(12) 0.44057(10) 0.13354(7) 0.0344(4) Uani 1 1 d . . . . .
H24 H 0.646500 0.476921 0.157211 0.041 Uiso 1 1 calc R U . . .
C25 C 0.51740(12) 0.42913(9) 0.16082(7) 0.0309(3) Uani 1 1 d . . . . .
H25A H 0.524103 0.411644 0.201454 0.037 Uiso 1 1 calc R U . . .
H25B H 0.484053 0.476353 0.161560 0.037 Uiso 1 1 calc R U . . .
C26 C 0.46398(10) 0.37249(8) 0.12516(6) 0.0216(2) Uani 1 1 d . . . . .
H26 H 0.402926 0.365152 0.143253 0.026 Uiso 1 1 calc R U . . .
C27 C 0.59703(10) 0.34055(9) 0.03320(6) 0.0262(3) Uani 1 1 d . . . . .
H27A H 0.657303 0.347887 0.015065 0.031 Uiso 1 1 calc R U . . .
H27B H 0.562939 0.304582 0.009359 0.031 Uiso 1 1 calc R U . . .
C28 C 0.59990(13) 0.46963(10) 0.07119(7) 0.0350(4) Uani 1 1 d . . . . .
H28A H 0.660206 0.477590 0.053261 0.042 Uiso 1 1 calc R U . . .
H28B H 0.567453 0.517258 0.071943 0.042 Uiso 1 1 calc R U . . .
C29 C 0.45212(10) 0.40159(8) 0.06273(6) 0.0230(2) Uani 1 1 d . . . . .
H29A H 0.416986 0.365818 0.039326 0.028 Uiso 1 1 calc R U . . .
H29B H 0.418201 0.448545 0.063488 0.028 Uiso 1 1 calc R U . . .
C30 C 0.54570(11) 0.41359(8) 0.03494(6) 0.0268(3) Uani 1 1 d . . . . .
H30 H 0.537931 0.432619 -0.005644 0.032 Uiso 1 1 calc R U . . .
C31 C 0.33387(9) 0.15618(7) 0.20653(5) 0.0194(2) Uani 1 1 d . . . . .
H31 H 0.283818 0.178743 0.187555 0.023 Uiso 0.830(3) 1 calc R U P A 1
H31A H 0.277368 0.169852 0.189824 0.023 Uiso 0.170(3) 1 calc R U P A 2
N1 N 0.37293(13) 0.18561(9) 0.30934(6) 0.0171(3) Uani 0.830(3) 1 d . . P A 1
N2 N 0.25247(10) 0.11793(11) 0.29838(6) 0.0160(3) Uani 0.830(3) 1 d . . P A 1
C32 C 0.3195(2) 0.15328(14) 0.26745(10) 0.0141(4) Uani 0.830(3) 1 d . . P A 1
C33 C 0.26379(14) 0.12891(12) 0.35805(7) 0.0177(3) Uani 0.830(3) 1 d . . P A 1
C34 C 0.33811(18) 0.17149(10) 0.36520(8) 0.0176(3) Uani 0.830(3) 1 d . . P A 1
C35 C 0.18185(11) 0.07315(11) 0.27201(7) 0.0240(4) Uani 0.830(3) 1 d . . P A 1
H35A H 0.186994 0.022518 0.286196 0.036 Uiso 0.830(3) 1 calc R U P A 1
H35B H 0.188708 0.073781 0.229527 0.036 Uiso 0.830(3) 1 calc R U P A 1
H35C H 0.122231 0.092958 0.282539 0.036 Uiso 0.830(3) 1 calc R U P A 1
C36 C 0.20436(13) 0.09349(13) 0.40231(8) 0.0263(4) Uani 0.830(3) 1 d . . P A 1
H36A H 0.141245 0.108119 0.395550 0.039 Uiso 0.830(3) 1 calc R U P A 1
H36B H 0.223077 0.109076 0.441387 0.039 Uiso 0.830(3) 1 calc R U P A 1
H36C H 0.209624 0.039952 0.399132 0.039 Uiso 0.830(3) 1 calc R U P A 1
C37 C 0.38244(18) 0.20031(12) 0.41883(8) 0.0292(4) Uani 0.830(3) 1 d . . P A 1
H37A H 0.384735 0.254088 0.417091 0.044 Uiso 0.830(3) 1 calc R U P A 1
H37B H 0.444233 0.180737 0.421581 0.044 Uiso 0.830(3) 1 calc R U P A 1
H37C H 0.347535 0.185065 0.453115 0.044 Uiso 0.830(3) 1 calc R U P A 1
C38 C 0.43378(14) 0.24632(10) 0.29730(8) 0.0256(4) Uani 0.830(3) 1 d . . P A 1
H38A H 0.440599 0.252072 0.255055 0.038 Uiso 0.830(3) 1 calc R U P A 1
H38B H 0.493167 0.236341 0.314799 0.038 Uiso 0.830(3) 1 calc R U P A 1
H38C H 0.408715 0.291603 0.313902 0.038 Uiso 0.830(3) 1 calc R U P A 1
N1B N 0.4021(8) 0.1777(6) 0.3071(5) 0.031(3) Uiso 0.170(3) 1 d . . P A 2
N2B N 0.2632(8) 0.1409(6) 0.2952(5) 0.032(3) Uiso 0.170(3) 1 d . . P A 2
C32B C 0.3364(13) 0.1600(12) 0.2657(10) 0.036(6) Uiso 0.170(3) 1 d . . P A 2
C33B C 0.2838(11) 0.1469(8) 0.3588(6) 0.034(4) Uiso 0.170(3) 1 d . . P A 2
C34B C 0.3642(10) 0.1694(9) 0.3602(7) 0.035(4) Uiso 0.170(3) 1 d . . P A 2
C35B C 0.1781(9) 0.1182(8) 0.2686(6) 0.043(3) Uiso 0.170(3) 1 d . . P A 2
H35D H 0.137074 0.160482 0.266151 0.064 Uiso 0.170(3) 1 calc R U P A 2
H35E H 0.150085 0.079674 0.292388 0.064 Uiso 0.170(3) 1 calc R U P A 2
H35F H 0.189901 0.099216 0.229371 0.064 Uiso 0.170(3) 1 calc R U P A 2
C36B C 0.2087(13) 0.1268(11) 0.3999(8) 0.062(5) Uiso 0.170(3) 1 d . . P A 2
H36D H 0.230901 0.129473 0.440108 0.093 Uiso 0.170(3) 1 calc R U P A 2
H36E H 0.188046 0.076736 0.391547 0.093 Uiso 0.170(3) 1 calc R U P A 2
H36F H 0.158070 0.161162 0.394891 0.093 Uiso 0.170(3) 1 calc R U P A 2
C37B C 0.4191(12) 0.1889(10) 0.4172(8) 0.050(4) Uiso 0.170(3) 1 d . . P A 2
H37D H 0.381908 0.178023 0.451538 0.075 Uiso 0.170(3) 1 calc R U P A 2
H37E H 0.434813 0.241187 0.416886 0.075 Uiso 0.170(3) 1 calc R U P A 2
H37F H 0.474787 0.159442 0.418556 0.075 Uiso 0.170(3) 1 calc R U P A 2
C38B C 0.4768(10) 0.2271(7) 0.2971(6) 0.041(3) Uiso 0.170(3) 1 d . . P A 2
H38D H 0.480354 0.238876 0.255467 0.061 Uiso 0.170(3) 1 calc R U P A 2
H38E H 0.533426 0.203632 0.309520 0.061 Uiso 0.170(3) 1 calc R U P A 2
H38F H 0.467473 0.272369 0.319433 0.061 Uiso 0.170(3) 1 calc R U P A 2


_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 C31 2.0371(13) . ?
Ti1 C1 2.1501(19) . ?
Ti1 C1B 2.268(15) . ?
Ti1 C5 2.2771(16) . ?
Ti1 C2B 2.308(18) . ?
Ti1 C2 2.324(2) . ?
Ti1 C6 2.378(2) . ?
Ti1 C5B 2.391(16) . ?
Ti1 C16 2.4024(12) . ?
Ti1 C17 2.4024(12) . ?
Ti1 C19 2.4048(13) . ?
Ti1 C18 2.4077(12) . ?
Ti1 C20 2.4172(13) . ?
Ti1 C4 2.4460(16) . ?
Ti1 C3B 2.476(18) . ?
Ti1 C4B 2.478(13) . ?
Ti1 C3 2.4853(16) . ?
Ti1 C6B 2.569(17) . ?
C1 C5 1.443(3) . ?
C1 C2 1.447(3) . ?
C1 C6 1.454(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.523(3) . ?
C6 C11 1.530(4) . ?
C7 C8 1.542(3) . ?
C7 C12 1.547(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.536(3) . ?
C9 C10 1.537(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.541(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.545(3) . ?
C11 H11 1.0000 . ?
C12 C15 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.536(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C1B C6B 1.36(2) . ?
C1B C2B 1.38(2) . ?
C1B C5B 1.44(2) . ?
C2B C3B 1.48(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.30(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.41(2) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C11B 1.43(2) . ?
C6B C7B 1.62(2) . ?
C7B C8B 1.467(19) . ?
C7B C12B 1.61(2) . ?
C7B H7B 1.0000 . ?
C8B C9B 1.455(17) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C13B 1.551(19) . ?
C9B C10B 1.558(18) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.47(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C14B 1.57(2) . ?
C11B H11B 1.0000 . ?
C12B C15B 1.535(19) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C15B 1.493(19) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.501(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16 C20 1.4162(19) . ?
C16 C17 1.4252(17) . ?
C16 C21 1.5130(19) . ?
C17 C18 1.4115(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.4189(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.539(2) . ?
C21 C22 1.5444(19) . ?
C21 H21 1.0000 . ?
C22 C27 1.538(2) . ?
C22 C23 1.546(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(3) . ?
C24 C28 1.535(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.533(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.5372(19) . ?
C26 H26 1.0000 . ?
C27 C30 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.539(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C32B 1.36(2) . ?
C31 C32 1.415(3) . ?
C31 H31 0.9500 . ?
C31 H31A 0.9500 . ?
N1 C32 1.375(3) . ?
N1 C34 1.404(2) . ?
N1 C38 1.450(2) . ?
N2 C32 1.376(3) . ?
N2 C33 1.394(2) . ?
N2 C35 1.454(2) . ?
C33 C34 1.352(3) . ?
C33 C36 1.488(3) . ?
C34 C37 1.488(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1B C34B 1.349(18) . ?
N1B C32B 1.39(2) . ?
N1B C38B 1.440(17) . ?
N2B C32B 1.32(2) . ?
N2B C35B 1.454(17) . ?
N2B C33B 1.495(18) . ?
C33B C34B 1.254(19) . ?
C33B C36B 1.50(2) . ?
C34B C37B 1.58(2) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 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
C31 Ti1 C1 110.67(6) . . ?
C31 Ti1 C1B 109.1(4) . . ?
C31 Ti1 C5 142.14(6) . . ?
C1 Ti1 C5 37.91(8) . . ?
C31 Ti1 C2B 88.7(4) . . ?
C1B Ti1 C2B 35.2(5) . . ?
C31 Ti1 C2 82.19(8) . . ?
C1 Ti1 C2 37.47(9) . . ?
C5 Ti1 C2 59.99(8) . . ?
C31 Ti1 C6 101.55(7) . . ?
C1 Ti1 C6 37.04(9) . . ?
C5 Ti1 C6 65.51(8) . . ?
C2 Ti1 C6 64.87(8) . . ?
C31 Ti1 C5B 142.3(4) . . ?
C1B Ti1 C5B 36.0(5) . . ?
C2B Ti1 C5B 54.4(6) . . ?
C31 Ti1 C16 103.47(5) . . ?
C1 Ti1 C16 143.55(7) . . ?
C1B Ti1 C16 147.2(4) . . ?
C5 Ti1 C16 105.74(6) . . ?
C2B Ti1 C16 145.2(4) . . ?
C2 Ti1 C16 142.47(7) . . ?
C6 Ti1 C16 145.15(6) . . ?
C5B Ti1 C16 111.6(4) . . ?
C31 Ti1 C17 79.67(5) . . ?
C1 Ti1 C17 164.38(7) . . ?
C1B Ti1 C17 157.5(3) . . ?
C5 Ti1 C17 136.42(5) . . ?
C2B Ti1 C17 166.1(4) . . ?
C2 Ti1 C17 157.94(8) . . ?
C6 Ti1 C17 131.30(6) . . ?
C5B Ti1 C17 137.9(4) . . ?
C16 Ti1 C17 34.51(4) . . ?
C31 Ti1 C19 126.50(5) . . ?
C1 Ti1 C19 108.18(7) . . ?
C1B Ti1 C19 103.7(4) . . ?
C5 Ti1 C19 89.85(6) . . ?
C2B Ti1 C19 137.3(4) . . ?
C2 Ti1 C19 145.38(8) . . ?
C6 Ti1 C19 88.26(6) . . ?
C5B Ti1 C19 85.4(4) . . ?
C16 Ti1 C19 57.29(5) . . ?
C17 Ti1 C19 56.64(5) . . ?
C31 Ti1 C18 92.26(5) . . ?
C1 Ti1 C18 131.16(7) . . ?
C1B Ti1 C18 123.4(3) . . ?
C5 Ti1 C18 123.78(6) . . ?
C2B Ti1 C18 155.9(4) . . ?
C2 Ti1 C18 160.04(7) . . ?
C6 Ti1 C18 97.85(6) . . ?
C5B Ti1 C18 117.8(4) . . ?
C16 Ti1 C18 57.48(4) . . ?
C17 Ti1 C18 34.13(4) . . ?
C19 Ti1 C18 34.30(5) . . ?
C31 Ti1 C20 135.19(5) . . ?
C1 Ti1 C20 114.12(6) . . ?
C1B Ti1 C20 114.9(4) . . ?
C5 Ti1 C20 80.27(6) . . ?
C2B Ti1 C20 133.3(4) . . ?
C2 Ti1 C20 137.73(7) . . ?
C6 Ti1 C20 113.03(7) . . ?
C5B Ti1 C20 82.4(4) . . ?
C16 Ti1 C20 34.17(5) . . ?
C17 Ti1 C20 56.27(4) . . ?
C19 Ti1 C20 34.01(5) . . ?
C18 Ti1 C20 56.58(5) . . ?
C31 Ti1 C4 122.91(7) . . ?
C1 Ti1 C4 60.14(8) . . ?
C5 Ti1 C4 34.43(8) . . ?
C2 Ti1 C4 57.20(7) . . ?
C6 Ti1 C4 95.61(8) . . ?
C16 Ti1 C4 90.82(5) . . ?
C17 Ti1 C4 124.92(5) . . ?
C19 Ti1 C4 107.87(6) . . ?
C18 Ti1 C4 138.65(5) . . ?
C20 Ti1 C4 82.18(5) . . ?
C31 Ti1 C3B 101.2(4) . . ?
C1B Ti1 C3B 61.2(5) . . ?
C2B Ti1 C3B 35.9(6) . . ?
C5B Ti1 C3B 54.8(6) . . ?
C16 Ti1 C3B 109.2(4) . . ?
C17 Ti1 C3B 139.1(4) . . ?
C19 Ti1 C3B 131.7(4) . . ?
C18 Ti1 C3B 163.4(4) . . ?
C20 Ti1 C3B 106.8(4) . . ?
C31 Ti1 C4B 131.6(3) . . ?
C1B Ti1 C4B 59.4(5) . . ?
C2B Ti1 C4B 54.0(5) . . ?
C5B Ti1 C4B 33.6(5) . . ?
C16 Ti1 C4B 95.9(3) . . ?
C17 Ti1 C4B 130.3(3) . . ?
C19 Ti1 C4B 101.4(3) . . ?
C18 Ti1 C4B 134.8(3) . . ?
C20 Ti1 C4B 80.6(3) . . ?
C3B Ti1 C4B 30.5(5) . . ?
C31 Ti1 C3 90.93(7) . . ?
C1 Ti1 C3 59.38(8) . . ?
C5 Ti1 C3 57.09(8) . . ?
C2 Ti1 C3 33.70(7) . . ?
C6 Ti1 C3 94.61(7) . . ?
C16 Ti1 C3 108.77(5) . . ?
C17 Ti1 C3 134.06(6) . . ?
C19 Ti1 C3 141.11(6) . . ?
C18 Ti1 C3 166.25(5) . . ?
C20 Ti1 C3 112.84(6) . . ?
C4 Ti1 C3 33.23(7) . . ?
C31 Ti1 C6B 95.2(4) . . ?
C1B Ti1 C6B 31.8(5) . . ?
C2B Ti1 C6B 58.9(6) . . ?
C5B Ti1 C6B 61.0(5) . . ?
C16 Ti1 C6B 148.4(4) . . ?
C17 Ti1 C6B 129.4(4) . . ?
C19 Ti1 C6B 91.1(4) . . ?
C18 Ti1 C6B 97.0(4) . . ?
C20 Ti1 C6B 117.9(4) . . ?
C3B Ti1 C6B 91.4(6) . . ?
C4B Ti1 C6B 90.2(5) . . ?
C5 C1 C2 105.5(2) . . ?
C5 C1 C6 120.85(19) . . ?
C2 C1 C6 120.79(18) . . ?
C5 C1 Ti1 75.82(11) . . ?
C2 C1 Ti1 77.80(12) . . ?
C6 C1 Ti1 80.02(12) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Ti1 79.46(11) . . ?
C1 C2 Ti1 64.72(11) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ti1 C2 H2 121.5 . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 Ti1 66.83(10) . . ?
C4 C3 Ti1 71.85(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Ti1 C3 H3 127.2 . . ?
C5 C4 C3 108.22(16) . . ?
C5 C4 Ti1 66.20(9) . . ?
C3 C4 Ti1 74.91(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Ti1 C4 H4 124.5 . . ?
C4 C5 C1 108.78(17) . . ?
C4 C5 Ti1 79.37(10) . . ?
C1 C5 Ti1 66.27(10) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Ti1 C5 H5 120.3 . . ?
C1 C6 C7 118.9(2) . . ?
C1 C6 C11 117.04(18) . . ?
C7 C6 C11 109.88(19) . . ?
C1 C6 Ti1 62.94(11) . . ?
C7 C6 Ti1 123.29(15) . . ?
C11 C6 Ti1 117.81(14) . . ?
C6 C7 C8 110.09(18) . . ?
C6 C7 C12 109.24(15) . . ?
C8 C7 C12 108.37(17) . . ?
C6 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
C12 C7 H7 109.7 . . ?
C9 C8 C7 109.63(14) . . ?
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 . . ?
C8 C9 C13 109.71(19) . . ?
C8 C9 C10 109.57(15) . . ?
C13 C9 C10 109.13(16) . . ?
C8 C9 H9 109.5 . . ?
C13 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C9 C10 C11 109.9(2) . . ?
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 . . ?
C6 C11 C10 109.03(17) . . ?
C6 C11 C14 110.1(2) . . ?
C10 C11 C14 108.62(17) . . ?
C6 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C14 C11 H11 109.7 . . ?
C15 C12 C7 110.03(16) . . ?
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 . . ?
C15 C13 C9 109.32(14) . . ?
C15 C13 H13A 109.8 . . ?
C9 C13 H13A 109.8 . . ?
C15 C13 H13B 109.8 . . ?
C9 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 109.47(15) . . ?
C15 C14 H14A 109.8 . . ?
C11 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C11 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C12 C15 C14 109.06(15) . . ?
C12 C15 C13 109.76(16) . . ?
C14 C15 C13 109.53(18) . . ?
C12 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
C6B C1B C2B 122.9(15) . . ?
C6B C1B C5B 128.3(14) . . ?
C2B C1B C5B 98.9(13) . . ?
C6B C1B Ti1 86.4(10) . . ?
C2B C1B Ti1 74.0(9) . . ?
C5B C1B Ti1 76.7(9) . . ?
C1B C2B C3B 115.0(15) . . ?
C1B C2B Ti1 70.8(9) . . ?
C3B C2B Ti1 78.2(10) . . ?
C1B C2B H2B 122.5 . . ?
C3B C2B H2B 122.5 . . ?
Ti1 C2B H2B 119.7 . . ?
C4B C3B C2B 102.7(14) . . ?
C4B C3B Ti1 74.9(10) . . ?
C2B C3B Ti1 65.9(9) . . ?
C4B C3B H3B 128.6 . . ?
C2B C3B H3B 128.6 . . ?
Ti1 C3B H3B 122.4 . . ?
C3B C4B C5B 111.5(14) . . ?
C3B C4B Ti1 74.7(10) . . ?
C5B C4B Ti1 69.8(8) . . ?
C3B C4B H4B 124.2 . . ?
C5B C4B H4B 124.2 . . ?
Ti1 C4B H4B 122.8 . . ?
C4B C5B C1B 111.4(13) . . ?
C4B C5B Ti1 76.6(9) . . ?
C1B C5B Ti1 67.4(8) . . ?
C4B C5B H5B 124.3 . . ?
C1B C5B H5B 124.3 . . ?
Ti1 C5B H5B 123.2 . . ?
C1B C6B C11B 128.7(16) . . ?
C1B C6B C7B 114.9(13) . . ?
C11B C6B C7B 110.2(13) . . ?
C1B C6B Ti1 61.8(9) . . ?
C11B C6B Ti1 115.5(12) . . ?
C7B C6B Ti1 117.7(10) . . ?
C8B C7B C12B 108.6(12) . . ?
C8B C7B C6B 110.4(12) . . ?
C12B C7B C6B 99.5(12) . . ?
C8B C7B H7B 112.5 . . ?
C12B C7B H7B 112.5 . . ?
C6B C7B H7B 112.5 . . ?
C9B C8B C7B 115.7(12) . . ?
C9B C8B H8BA 108.4 . . ?
C7B C8B H8BA 108.4 . . ?
C9B C8B H8BB 108.4 . . ?
C7B C8B H8BB 108.4 . . ?
H8BA C8B H8BB 107.4 . . ?
C8B C9B C13B 108.3(11) . . ?
C8B C9B C10B 108.9(11) . . ?
C13B C9B C10B 109.0(10) . . ?
C8B C9B H9B 110.2 . . ?
C13B C9B H9B 110.2 . . ?
C10B C9B H9B 110.2 . . ?
C11B C10B C9B 108.1(11) . . ?
C11B C10B H10C 110.1 . . ?
C9B C10B H10C 110.1 . . ?
C11B C10B H10D 110.1 . . ?
C9B C10B H10D 110.1 . . ?
H10C C10B H10D 108.4 . . ?
C6B C11B C10B 116.9(15) . . ?
C6B C11B C14B 105.7(12) . . ?
C10B C11B C14B 110.4(13) . . ?
C6B C11B H11B 107.8 . . ?
C10B C11B H11B 107.8 . . ?
C14B C11B H11B 107.8 . . ?
C15B C12B C7B 108.3(11) . . ?
C15B C12B H12C 110.0 . . ?
C7B C12B H12C 110.0 . . ?
C15B C12B H12D 110.0 . . ?
C7B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
C15B C13B C9B 109.3(11) . . ?
C15B C13B H13C 109.8 . . ?
C9B C13B H13C 109.8 . . ?
C15B C13B H13D 109.8 . . ?
C9B C13B H13D 109.8 . . ?
H13C C13B H13D 108.3 . . ?
C15B C14B C11B 107.0(12) . . ?
C15B C14B H14C 110.3 . . ?
C11B C14B H14C 110.3 . . ?
C15B C14B H14D 110.3 . . ?
C11B C14B H14D 110.3 . . ?
H14C C14B H14D 108.6 . . ?
C13B C15B C14B 111.9(12) . . ?
C13B C15B C12B 109.9(11) . . ?
C14B C15B C12B 110.1(11) . . ?
C13B C15B H15B 108.3 . . ?
C14B C15B H15B 108.3 . . ?
C12B C15B H15B 108.3 . . ?
C20 C16 C17 106.24(11) . . ?
C20 C16 C21 128.18(12) . . ?
C17 C16 C21 125.56(12) . . ?
C20 C16 Ti1 73.48(7) . . ?
C17 C16 Ti1 72.74(7) . . ?
C21 C16 Ti1 120.18(8) . . ?
C18 C17 C16 109.23(12) . . ?
C18 C17 Ti1 73.14(7) . . ?
C16 C17 Ti1 72.75(7) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
Ti1 C17 H17 120.4 . . ?
C17 C18 C19 107.37(12) . . ?
C17 C18 Ti1 72.73(7) . . ?
C19 C18 Ti1 72.74(7) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
Ti1 C18 H18 120.1 . . ?
C20 C19 C18 107.86(12) . . ?
C20 C19 Ti1 73.48(8) . . ?
C18 C19 Ti1 72.96(7) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Ti1 C19 H19 119.4 . . ?
C19 C20 C16 109.25(12) . . ?
C19 C20 Ti1 72.52(7) . . ?
C16 C20 Ti1 72.34(7) . . ?
C19 C20 H20 125.4 . . ?
C16 C20 H20 125.4 . . ?
Ti1 C20 H20 121.4 . . ?
C16 C21 C26 112.30(11) . . ?
C16 C21 C22 112.79(12) . . ?
C26 C21 C22 108.66(11) . . ?
C16 C21 H21 107.6 . . ?
C26 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C27 C22 C21 110.45(11) . . ?
C27 C22 C23 108.64(12) . . ?
C21 C22 C23 108.66(13) . . ?
C27 C22 H22 109.7 . . ?
C21 C22 H22 109.7 . . ?
C23 C22 H22 109.7 . . ?
C24 C23 C22 110.29(13) . . ?
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 C25 109.81(13) . . ?
C23 C24 C28 109.11(16) . . ?
C25 C24 C28 109.10(14) . . ?
C23 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C28 C24 H24 109.6 . . ?
C26 C25 C24 109.71(13) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C29 108.90(11) . . ?
C25 C26 C21 109.81(12) . . ?
C29 C26 C21 110.23(11) . . ?
C25 C26 H26 109.3 . . ?
C29 C26 H26 109.3 . . ?
C21 C26 H26 109.3 . . ?
C30 C27 C22 109.68(12) . . ?
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(12) . . ?
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 . . ?
C30 C29 C26 109.49(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 . . ?
C27 C30 C29 109.37(11) . . ?
C27 C30 C28 109.44(14) . . ?
C29 C30 C28 109.65(13) . . ?
C27 C30 H30 109.5 . . ?
C29 C30 H30 109.5 . . ?
C28 C30 H30 109.5 . . ?
C32B C31 Ti1 131.2(9) . . ?
C32 C31 Ti1 138.69(14) . . ?
C32 C31 H31 110.7 . . ?
Ti1 C31 H31 110.7 . . ?
C32B C31 H31A 114.4 . . ?
Ti1 C31 H31A 114.4 . . ?
C32 N1 C34 110.51(19) . . ?
C32 N1 C38 123.18(17) . . ?
C34 N1 C38 122.66(15) . . ?
C32 N2 C33 110.70(18) . . ?
C32 N2 C35 124.17(16) . . ?
C33 N2 C35 125.09(16) . . ?
N1 C32 N2 104.54(18) . . ?
N1 C32 C31 126.1(2) . . ?
N2 C32 C31 129.4(2) . . ?
C34 C33 N2 107.36(16) . . ?
C34 C33 C36 129.98(17) . . ?
N2 C33 C36 122.5(2) . . ?
C33 C34 N1 106.88(15) . . ?
C33 C34 C37 131.15(18) . . ?
N1 C34 C37 121.97(19) . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34B N1B C32B 107.5(13) . . ?
C34B N1B C38B 122.1(12) . . ?
C32B N1B C38B 124.5(13) . . ?
C32B N2B C35B 124.3(14) . . ?
C32B N2B C33B 108.4(14) . . ?
C35B N2B C33B 127.3(11) . . ?
N2B C32B C31 118.4(16) . . ?
N2B C32B N1B 106.2(17) . . ?
C31 C32B N1B 135.3(15) . . ?
C34B C33B N2B 103.9(13) . . ?
C34B C33B C36B 139.6(15) . . ?
N2B C33B C36B 116.5(13) . . ?
C33B C34B N1B 113.9(14) . . ?
C33B C34B C37B 125.4(15) . . ?
N1B C34B C37B 120.7(13) . . ?
N2B C35B H35D 109.5 . . ?
N2B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
N2B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34B C37B H37D 109.5 . . ?
C34B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N1B C38B H38D 109.5 . . ?
N1B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
N1B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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 3.2(2) . . . . ?
C6 C1 C2 C3 -138.5(2) . . . . ?
Ti1 C1 C2 C3 -68.13(15) . . . . ?
C5 C1 C2 Ti1 71.33(12) . . . . ?
C6 C1 C2 Ti1 -70.41(17) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
Ti1 C2 C3 C4 -59.84(14) . . . . ?
C1 C2 C3 Ti1 58.60(13) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
Ti1 C3 C4 C5 -58.08(12) . . . . ?
C2 C3 C4 Ti1 56.78(14) . . . . ?
C3 C4 C5 C1 3.3(2) . . . . ?
Ti1 C4 C5 C1 -60.25(12) . . . . ?
C3 C4 C5 Ti1 63.59(13) . . . . ?
C2 C1 C5 C4 -4.0(2) . . . . ?
C6 C1 C5 C4 137.71(18) . . . . ?
Ti1 C1 C5 C4 68.76(13) . . . . ?
C2 C1 C5 Ti1 -72.76(13) . . . . ?
C6 C1 C5 Ti1 68.95(16) . . . . ?
C5 C1 C6 C7 48.2(3) . . . . ?
C2 C1 C6 C7 -175.82(18) . . . . ?
Ti1 C1 C6 C7 114.94(17) . . . . ?
C5 C1 C6 C11 -175.86(19) . . . . ?
C2 C1 C6 C11 -39.9(3) . . . . ?
Ti1 C1 C6 C11 -109.12(17) . . . . ?
C5 C1 C6 Ti1 -66.74(16) . . . . ?
C2 C1 C6 Ti1 69.23(17) . . . . ?
C1 C6 C7 C8 -161.47(18) . . . . ?
C11 C6 C7 C8 59.7(2) . . . . ?
Ti1 C6 C7 C8 -86.5(2) . . . . ?
C1 C6 C7 C12 79.6(3) . . . . ?
C11 C6 C7 C12 -59.2(2) . . . . ?
Ti1 C6 C7 C12 154.64(16) . . . . ?
C6 C7 C8 C9 -59.1(2) . . . . ?
C12 C7 C8 C9 60.33(19) . . . . ?
C7 C8 C9 C13 -61.04(17) . . . . ?
C7 C8 C9 C10 58.75(19) . . . . ?
C8 C9 C10 C11 -59.7(2) . . . . ?
C13 C9 C10 C11 60.5(2) . . . . ?
C1 C6 C11 C10 160.50(18) . . . . ?
C7 C6 C11 C10 -59.8(2) . . . . ?
Ti1 C6 C11 C10 88.45(19) . . . . ?
C1 C6 C11 C14 -80.4(2) . . . . ?
C7 C6 C11 C14 59.3(2) . . . . ?
Ti1 C6 C11 C14 -152.47(13) . . . . ?
C9 C10 C11 C6 59.8(2) . . . . ?
C9 C10 C11 C14 -60.2(2) . . . . ?
C6 C7 C12 C15 60.2(2) . . . . ?
C8 C7 C12 C15 -59.80(19) . . . . ?
C8 C9 C13 C15 59.9(2) . . . . ?
C10 C9 C13 C15 -60.1(2) . . . . ?
C6 C11 C14 C15 -59.2(2) . . . . ?
C10 C11 C14 C15 60.1(3) . . . . ?
C7 C12 C15 C14 -60.28(19) . . . . ?
C7 C12 C15 C13 59.73(19) . . . . ?
C11 C14 C15 C12 59.5(2) . . . . ?
C11 C14 C15 C13 -60.7(2) . . . . ?
C9 C13 C15 C12 -59.2(2) . . . . ?
C9 C13 C15 C14 60.5(2) . . . . ?
C6B C1B C2B C3B -141.1(16) . . . . ?
C5B C1B C2B C3B 6.9(18) . . . . ?
Ti1 C1B C2B C3B -66.4(13) . . . . ?
C6B C1B C2B Ti1 -74.7(15) . . . . ?
C5B C1B C2B Ti1 73.3(10) . . . . ?
C1B C2B C3B C4B -5(2) . . . . ?
Ti1 C2B C3B C4B -66.8(11) . . . . ?
C1B C2B C3B Ti1 62.1(13) . . . . ?
C2B C3B C4B C5B -0.2(18) . . . . ?
Ti1 C3B C4B C5B -60.5(11) . . . . ?
C2B C3B C4B Ti1 60.3(11) . . . . ?
C3B C4B C5B C1B 4.6(19) . . . . ?
Ti1 C4B C5B C1B -58.8(11) . . . . ?
C3B C4B C5B Ti1 63.4(12) . . . . ?
C6B C1B C5B C4B 138.6(17) . . . . ?
C2B C1B C5B C4B -6.8(17) . . . . ?
Ti1 C1B C5B C4B 64.3(11) . . . . ?
C6B C1B C5B Ti1 74.3(16) . . . . ?
C2B C1B C5B Ti1 -71.1(10) . . . . ?
C2B C1B C6B C11B -33(3) . . . . ?
C5B C1B C6B C11B -171.1(17) . . . . ?
Ti1 C1B C6B C11B -101.3(18) . . . . ?
C2B C1B C6B C7B 177.6(15) . . . . ?
C5B C1B C6B C7B 40(2) . . . . ?
Ti1 C1B C6B C7B 109.4(12) . . . . ?
C2B C1B C6B Ti1 68.2(14) . . . . ?
C5B C1B C6B Ti1 -69.8(15) . . . . ?
C1B C6B C7B C8B -160.5(14) . . . . ?
C11B C6B C7B C8B 44.6(18) . . . . ?
Ti1 C6B C7B C8B -90.6(13) . . . . ?
C1B C6B C7B C12B 85.5(15) . . . . ?
C11B C6B C7B C12B -69.4(15) . . . . ?
Ti1 C6B C7B C12B 155.4(9) . . . . ?
C12B C7B C8B C9B 56.6(16) . . . . ?
C6B C7B C8B C9B -51.5(16) . . . . ?
C7B C8B C9B C13B -59.6(15) . . . . ?
C7B C8B C9B C10B 58.9(15) . . . . ?
C8B C9B C10B C11B -57.9(15) . . . . ?
C13B C9B C10B C11B 60.1(14) . . . . ?
C1B C6B C11B C10B 158.1(17) . . . . ?
C7B C6B C11B C10B -51.4(19) . . . . ?
Ti1 C6B C11B C10B 84.9(16) . . . . ?
C1B C6B C11B C14B -79(2) . . . . ?
C7B C6B C11B C14B 71.9(16) . . . . ?
Ti1 C6B C11B C14B -151.7(10) . . . . ?
C9B C10B C11B C6B 58.4(18) . . . . ?
C9B C10B C11B C14B -62.4(15) . . . . ?
C8B C7B C12B C15B -53.6(14) . . . . ?
C6B C7B C12B C15B 61.8(12) . . . . ?
C8B C9B C13B C15B 60.3(14) . . . . ?
C10B C9B C13B C15B -58.1(14) . . . . ?
C6B C11B C14B C15B -65.3(16) . . . . ?
C10B C11B C14B C15B 62.0(15) . . . . ?
C9B C13B C15B C14B 60.1(15) . . . . ?
C9B C13B C15B C12B -62.6(14) . . . . ?
C11B C14B C15B C13B -60.1(15) . . . . ?
C11B C14B C15B C12B 62.4(14) . . . . ?
C7B C12B C15B C13B 58.9(14) . . . . ?
C7B C12B C15B C14B -64.8(14) . . . . ?
C20 C16 C17 C18 1.85(14) . . . . ?
C21 C16 C17 C18 -179.69(11) . . . . ?
Ti1 C16 C17 C18 -64.53(9) . . . . ?
C20 C16 C17 Ti1 66.39(9) . . . . ?
C21 C16 C17 Ti1 -115.15(12) . . . . ?
C16 C17 C18 C19 -0.71(14) . . . . ?
Ti1 C17 C18 C19 -64.99(9) . . . . ?
C16 C17 C18 Ti1 64.28(9) . . . . ?
C17 C18 C19 C20 -0.73(15) . . . . ?
Ti1 C18 C19 C20 -65.72(9) . . . . ?
C17 C18 C19 Ti1 64.98(9) . . . . ?
C18 C19 C20 C16 1.92(15) . . . . ?
Ti1 C19 C20 C16 -63.46(9) . . . . ?
C18 C19 C20 Ti1 65.38(9) . . . . ?
C17 C16 C20 C19 -2.31(14) . . . . ?
C21 C16 C20 C19 179.28(12) . . . . ?
Ti1 C16 C20 C19 63.57(9) . . . . ?
C17 C16 C20 Ti1 -65.88(8) . . . . ?
C21 C16 C20 Ti1 115.71(13) . . . . ?
C20 C16 C21 C26 143.51(13) . . . . ?
C17 C16 C21 C26 -34.61(17) . . . . ?
Ti1 C16 C21 C26 -124.27(10) . . . . ?
C20 C16 C21 C22 20.31(18) . . . . ?
C17 C16 C21 C22 -157.80(12) . . . . ?
Ti1 C16 C21 C22 112.54(11) . . . . ?
C16 C21 C22 C27 66.64(16) . . . . ?
C26 C21 C22 C27 -58.55(15) . . . . ?
C16 C21 C22 C23 -174.27(12) . . . . ?
C26 C21 C22 C23 60.53(14) . . . . ?
C27 C22 C23 C24 59.92(17) . . . . ?
C21 C22 C23 C24 -60.29(16) . . . . ?
C22 C23 C24 C25 59.23(17) . . . . ?
C22 C23 C24 C28 -60.31(16) . . . . ?
C23 C24 C25 C26 -58.65(17) . . . . ?
C28 C24 C25 C26 60.89(18) . . . . ?
C24 C25 C26 C29 -60.89(17) . . . . ?
C24 C25 C26 C21 59.90(16) . . . . ?
C16 C21 C26 C25 173.49(11) . . . . ?
C22 C21 C26 C25 -61.03(14) . . . . ?
C16 C21 C26 C29 -66.52(14) . . . . ?
C22 C21 C26 C29 58.96(14) . . . . ?
C21 C22 C27 C30 59.53(16) . . . . ?
C23 C22 C27 C30 -59.57(16) . . . . ?
C23 C24 C28 C30 60.09(18) . . . . ?
C25 C24 C28 C30 -59.9(2) . . . . ?
C25 C26 C29 C30 60.18(16) . . . . ?
C21 C26 C29 C30 -60.36(14) . . . . ?
C22 C27 C30 C29 -59.78(15) . . . . ?
C22 C27 C30 C28 60.36(15) . . . . ?
C26 C29 C30 C27 60.20(15) . . . . ?
C26 C29 C30 C28 -59.81(15) . . . . ?
C24 C28 C30 C27 -60.33(18) . . . . ?
C24 C28 C30 C29 59.65(19) . . . . ?
C34 N1 C32 N2 -1.1(2) . . . . ?
C38 N1 C32 N2 -160.04(19) . . . . ?
C34 N1 C32 C31 179.8(2) . . . . ?
C38 N1 C32 C31 20.9(3) . . . . ?
C33 N2 C32 N1 0.6(2) . . . . ?
C35 N2 C32 N1 -177.25(17) . . . . ?
C33 N2 C32 C31 179.6(2) . . . . ?
C35 N2 C32 C31 1.8(3) . . . . ?
Ti1 C31 C32 N1 60.5(3) . . . . ?
Ti1 C31 C32 N2 -118.3(3) . . . . ?
C32 N2 C33 C34 0.1(2) . . . . ?
C35 N2 C33 C34 177.98(18) . . . . ?
C32 N2 C33 C36 -176.32(18) . . . . ?
C35 N2 C33 C36 1.5(3) . . . . ?
N2 C33 C34 N1 -0.8(2) . . . . ?
C36 C33 C34 N1 175.28(19) . . . . ?
N2 C33 C34 C37 -179.7(2) . . . . ?
C36 C33 C34 C37 -3.6(4) . . . . ?
C32 N1 C34 C33 1.3(2) . . . . ?
C38 N1 C34 C33 160.29(19) . . . . ?
C32 N1 C34 C37 -179.7(2) . . . . ?
C38 N1 C34 C37 -20.7(3) . . . . ?
C35B N2B C32B C31 -2(3) . . . . ?
C33B N2B C32B C31 177.8(15) . . . . ?
C35B N2B C32B N1B 180.0(12) . . . . ?
C33B N2B C32B N1B -0.1(19) . . . . ?
Ti1 C31 C32B N2B -142.8(12) . . . . ?
Ti1 C31 C32B N1B 34(3) . . . . ?
C34B N1B C32B N2B -1(2) . . . . ?
C38B N1B C32B N2B -154.3(13) . . . . ?
C34B N1B C32B C31 -178(2) . . . . ?
C38B N1B C32B C31 28(3) . . . . ?
C32B N2B C33B C34B 1.0(18) . . . . ?
C35B N2B C33B C34B -179.1(13) . . . . ?
C32B N2B C33B C36B -179.5(16) . . . . ?
C35B N2B C33B C36B 0(2) . . . . ?
N2B C33B C34B N1B -1.6(18) . . . . ?
C36B C33B C34B N1B 179.1(18) . . . . ?
N2B C33B C34B C37B 177.0(14) . . . . ?
C36B C33B C34B C37B -2(3) . . . . ?
C32B N1B C34B C33B 2(2) . . . . ?
C38B N1B C34B C33B 155.9(14) . . . . ?
C32B N1B C34B C37B -177.0(15) . . . . ?
C38B N1B C34B C37B -23(2) . . . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.073

