#------------------------------------------------------------------------------
#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717918
loop_
_publ_author_name
'Eilers, Marcel'
'Bültena, Saskia'
'Schwitalla, Kevin'
'Schmidtmann, Marc'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Synthesis, characterization and functionalization of titanium
 κ¹N amidinato complexes from carbodiimides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1972
_journal_page_last               1979
_journal_paper_doi               10.1039/d4dt03261f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_structural     Ti(C15H19)(C22H32N2)(C8H9NH)
_chemical_formula_sum            'C45 H61 N3 Ti'
_chemical_formula_weight         691.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0950(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4897(7)
_cell_length_b                   10.5066(4)
_cell_length_c                   19.5043(7)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.15
_cell_volume                     3674.9(2)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            145941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.030
_diffrn_reflns_theta_min         1.745
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+4.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10505
_reflns_number_total             12799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717918
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.936
_exptl_absorpt_special_details
;
 numerical absorption correction followed by scaling based on
 symmetry-related measurements (multi-scan)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.16979(2) 0.24342(3) 0.54202(2) 0.01900(7) Uani 1 1 d . . . . .
N1 N 0.25181(8) 0.30211(14) 0.49101(8) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.37327(8) 0.19382(16) 0.51046(8) 0.0229(3) Uani 1 1 d . . . . .
N3 N 0.08181(9) 0.35018(16) 0.49611(9) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.0756(16) 0.403(3) 0.5242(16) 0.048(9) Uiso 1 1 d . . . . .
C1A C 0.1473(10) 0.260(3) 0.6660(13) 0.019(3) Uani 0.5 1 d . . P A 1
C1B C 0.1497(12) 0.238(3) 0.6688(14) 0.025(4) Uani 0.5 1 d . . P A 2
C2A C 0.1464(5) 0.3861(9) 0.6407(6) 0.0187(12) Uani 0.5 1 d . . P A 1
H2A H 0.105234 0.442616 0.634046 0.022 Uiso 0.5 1 calc R U P A 1
C2B C 0.1636(5) 0.3622(11) 0.6485(6) 0.0325(19) Uani 0.5 1 d . . P A 2
H2B H 0.129351 0.431044 0.642733 0.039 Uiso 0.5 1 calc R U P A 2
C3A C 0.2155(4) 0.4153(7) 0.6269(4) 0.0285(13) Uani 0.5 1 d . . P A 1
H3A H 0.228405 0.493706 0.608791 0.034 Uiso 0.5 1 calc R U P A 1
C3B C 0.2358(5) 0.3689(10) 0.6382(4) 0.045(2) Uani 0.5 1 d . . P A 2
H3B H 0.259649 0.442456 0.625691 0.054 Uiso 0.5 1 calc R U P A 2
C4A C 0.2620(5) 0.3095(8) 0.6443(4) 0.0323(16) Uani 0.5 1 d . . P A 1
H4A H 0.312313 0.302924 0.640979 0.039 Uiso 0.5 1 calc R U P A 1
C4B C 0.2657(4) 0.2484(10) 0.6495(4) 0.051(2) Uani 0.5 1 d . . P A 2
H4B H 0.313769 0.224386 0.644836 0.062 Uiso 0.5 1 calc R U P A 2
C5A C 0.2198(6) 0.2140(6) 0.6680(5) 0.0304(16) Uani 0.5 1 d . . P A 1
H5A H 0.237449 0.131206 0.683039 0.036 Uiso 0.5 1 calc R U P A 1
C5B C 0.2147(5) 0.1672(8) 0.6689(5) 0.0335(18) Uani 0.5 1 d . . P A 2
H5B H 0.222226 0.079509 0.680185 0.040 Uiso 0.5 1 calc R U P A 2
C6 C 0.08437(11) 0.19320(18) 0.69296(9) 0.0225(3) Uani 1 1 d . . . . .
H6B H 0.052226 0.144061 0.653067 0.027 Uiso 0.5 1 calc R U P A 2
H6A H 0.052894 0.144508 0.652482 0.027 Uiso 0.5 1 calc R U P A 1
C7 C 0.10934(16) 0.0999(2) 0.75552(12) 0.0439(6) Uani 1 1 d . . . . .
H7 H 0.142820 0.033679 0.743010 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0402(2) 0.0355(3) 0.76997(16) 0.0609(9) Uani 1 1 d . . . . .
H8A H 0.012819 -0.010214 0.727093 0.073 Uiso 1 1 calc R U . . .
H8B H 0.055543 -0.027335 0.808581 0.073 Uiso 1 1 calc R U . . .
C9 C -0.01065(18) 0.1348(3) 0.79075(14) 0.0512(7) Uani 1 1 d . . . . .
H9 H -0.055729 0.092278 0.799984 0.061 Uiso 1 1 calc R U . . .
C10 C -0.03435(13) 0.2296(3) 0.72992(12) 0.0388(5) Uani 1 1 d . . . . .
H10A H -0.067970 0.294264 0.742314 0.047 Uiso 1 1 calc R U . . .
H10B H -0.061933 0.184365 0.686943 0.047 Uiso 1 1 calc R U . . .
C11 C 0.03437(10) 0.29508(19) 0.71516(10) 0.0236(3) Uani 1 1 d . . . . .
H11 H 0.017997 0.357558 0.675746 0.028 Uiso 1 1 calc R U . . .
C12 C 0.15110(16) 0.1714(3) 0.82184(12) 0.0540(8) Uani 1 1 d . . . . .
H12A H 0.168072 0.110387 0.861160 0.065 Uiso 1 1 calc R U . . .
H12B H 0.195603 0.213683 0.812549 0.065 Uiso 1 1 calc R U . . .
C13 C 0.03128(17) 0.2053(3) 0.85714(13) 0.0500(7) Uani 1 1 d . . . . .
H13A H 0.046859 0.144369 0.896698 0.060 Uiso 1 1 calc R U . . .
H13B H -0.001882 0.269456 0.870786 0.060 Uiso 1 1 calc R U . . .
C14 C 0.07580(13) 0.3658(2) 0.78187(11) 0.0334(5) Uani 1 1 d . . . . .
H14A H 0.120156 0.409217 0.772942 0.040 Uiso 1 1 calc R U . . .
H14B H 0.042771 0.431213 0.794596 0.040 Uiso 1 1 calc R U . . .
C15 C 0.09996(14) 0.2711(3) 0.84275(11) 0.0424(6) Uani 1 1 d . . . . .
H15 H 0.127485 0.316990 0.886207 0.051 Uiso 1 1 calc R U . . .
C16 C 0.19741(10) 0.07164(17) 0.47004(10) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.12230(10) 0.10706(17) 0.44322(11) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.101830 0.143075 0.397979 0.028 Uiso 1 1 calc R U . . .
C18 C 0.08260(11) 0.08008(18) 0.49479(13) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.030848 0.094002 0.490062 0.036 Uiso 1 1 calc R U . . .
C19 C 0.13255(13) 0.0294(2) 0.55398(13) 0.0358(5) Uani 1 1 d . . . . .
H19 H 0.120708 0.001934 0.596363 0.043 Uiso 1 1 calc R U . . .
C20 C 0.20417(12) 0.0261(2) 0.53956(12) 0.0310(4) Uani 1 1 d . . . . .
H20 H 0.248932 -0.001813 0.571156 0.037 Uiso 1 1 calc R U . . .
C21 C 0.26367(10) 0.09253(17) 0.43845(9) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.30954(12) -0.03277(19) 0.44518(12) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.325964 -0.057477 0.496123 0.034 Uiso 1 1 calc R U . . .
C23 C 0.37816(12) -0.0225(2) 0.41399(12) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.412682 0.042966 0.440029 0.039 Uiso 1 1 calc R U . . .
H23B H 0.404862 -0.104910 0.419174 0.039 Uiso 1 1 calc R U . . .
C24 C 0.35389(13) 0.0134(2) 0.33607(12) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.398872 0.023749 0.316679 0.040 Uiso 1 1 calc R U . . .
C25 C 0.31126(12) 0.1394(2) 0.32968(11) 0.0293(4) Uani 1 1 d . . . . .
H25A H 0.296536 0.165584 0.279438 0.035 Uiso 1 1 calc R U . . .
H25B H 0.344088 0.206241 0.356435 0.035 Uiso 1 1 calc R U . . .
C26 C 0.24104(11) 0.12629(19) 0.35856(10) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.212852 0.208408 0.351820 0.028 Uiso 1 1 calc R U . . .
C27 C 0.25908(15) -0.1381(2) 0.40389(16) 0.0436(6) Uani 1 1 d . . . . .
H27A H 0.286402 -0.220001 0.410065 0.052 Uiso 1 1 calc R U . . .
H27B H 0.214392 -0.148063 0.422891 0.052 Uiso 1 1 calc R U . . .
C28 C 0.30378(15) -0.0915(3) 0.29515(15) 0.0450(6) Uani 1 1 d . . . . .
H28A H 0.331429 -0.172970 0.299649 0.054 Uiso 1 1 calc R U . . .
H28B H 0.288056 -0.068954 0.244403 0.054 Uiso 1 1 calc R U . . .
C29 C 0.19233(13) 0.0206(3) 0.31588(13) 0.0386(5) Uani 1 1 d . . . . .
H29A H 0.145888 0.011300 0.332121 0.046 Uiso 1 1 calc R U . . .
H29B H 0.178567 0.043814 0.265154 0.046 Uiso 1 1 calc R U . . .
C30 C 0.23520(15) -0.1053(3) 0.32572(16) 0.0458(7) Uani 1 1 d . . . . .
H30 H 0.202333 -0.174355 0.299950 0.055 Uiso 1 1 calc R U . . .
C31 C 0.30301(9) 0.20509(17) 0.48422(9) 0.0184(3) Uani 1 1 d . . . . .
C32 C 0.28068(10) 0.43411(18) 0.48851(10) 0.0219(3) Uani 1 1 d . . . . .
H32 H 0.319280 0.450693 0.533325 0.026 Uiso 1 1 calc R U . . .
C33 C 0.22023(13) 0.5356(2) 0.48034(17) 0.0438(6) Uani 1 1 d . . . . .
H33A H 0.187667 0.531498 0.432530 0.066 Uiso 1 1 calc R U . . .
H33B H 0.243473 0.619910 0.488207 0.066 Uiso 1 1 calc R U . . .
H33C H 0.190699 0.520691 0.515026 0.066 Uiso 1 1 calc R U . . .
C34 C 0.31661(14) 0.4512(2) 0.42616(12) 0.0343(5) Uani 1 1 d . . . . .
H34A H 0.357432 0.389979 0.430226 0.051 Uiso 1 1 calc R U . . .
H34B H 0.336222 0.537913 0.426586 0.051 Uiso 1 1 calc R U . . .
H34C H 0.279164 0.436591 0.381774 0.051 Uiso 1 1 calc R U . . .
C35 C 0.41930(10) 0.2707(2) 0.56668(10) 0.0279(4) Uani 1 1 d . . . . .
H35 H 0.388123 0.335923 0.583429 0.034 Uiso 1 1 calc R U . . .
C36 C 0.48204(14) 0.3346(3) 0.54165(13) 0.0471(7) Uani 1 1 d . . . . .
H36A H 0.506105 0.272186 0.517158 0.071 Uiso 1 1 calc R U . . .
H36B H 0.518802 0.368748 0.582462 0.071 Uiso 1 1 calc R U . . .
H36C H 0.461661 0.404200 0.509209 0.071 Uiso 1 1 calc R U . . .
C37 C 0.45279(14) 0.1785(3) 0.62605(12) 0.0442(6) Uani 1 1 d . . . . .
H37A H 0.412782 0.139521 0.643859 0.066 Uiso 1 1 calc R U . . .
H37B H 0.486727 0.224540 0.664465 0.066 Uiso 1 1 calc R U . . .
H37C H 0.480433 0.111914 0.608075 0.066 Uiso 1 1 calc R U . . .
C38 C 0.01525(10) 0.33465(17) 0.44192(9) 0.0207(3) Uani 1 1 d . . . . .
C39 C -0.05285(10) 0.30760(17) 0.46007(9) 0.0203(3) Uani 1 1 d . . . . .
C40 C -0.11732(11) 0.2852(2) 0.40744(11) 0.0275(4) Uani 1 1 d . . . . .
H40 H -0.162623 0.266950 0.420250 0.033 Uiso 1 1 calc R U . . .
C41 C -0.11654(13) 0.2889(3) 0.33664(12) 0.0380(5) Uani 1 1 d . . . . .
H41 H -0.160543 0.271689 0.300999 0.046 Uiso 1 1 calc R U . . .
C42 C -0.05067(14) 0.3181(3) 0.31880(11) 0.0407(6) Uani 1 1 d . . . . .
H42 H -0.050195 0.321677 0.270246 0.049 Uiso 1 1 calc R U . . .
C43 C 0.01532(12) 0.3426(2) 0.36971(11) 0.0300(4) Uani 1 1 d . . . . .
C44 C -0.05501(10) 0.2990(2) 0.53632(10) 0.0252(4) Uani 1 1 d . . . . .
H44A H -0.014456 0.243928 0.561637 0.038 Uiso 1 1 calc R U . . .
H44B H -0.102963 0.263209 0.539724 0.038 Uiso 1 1 calc R U . . .
H44C H -0.049031 0.384175 0.557404 0.038 Uiso 1 1 calc R U . . .
C45 C 0.08383(14) 0.3809(3) 0.34569(13) 0.0426(6) Uani 1 1 d . . . . .
H45A H 0.083326 0.473068 0.338000 0.064 Uiso 1 1 calc R U . . .
H45B H 0.084135 0.336877 0.301451 0.064 Uiso 1 1 calc R U . . .
H45C H 0.128545 0.357476 0.382002 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N1 103.06(6) . . ?
N3 Ti1 C3B 104.4(3) . . ?
N1 Ti1 C3B 85.37(18) . . ?
N3 Ti1 C20 136.33(8) . . ?
N1 Ti1 C20 92.58(6) . . ?
C3B Ti1 C20 117.5(3) . . ?
N3 Ti1 C19 110.53(8) . . ?
N1 Ti1 C19 125.72(6) . . ?
C3B Ti1 C19 123.6(2) . . ?
C20 Ti1 C19 34.75(7) . . ?
N3 Ti1 C18 80.25(7) . . ?
N1 Ti1 C18 121.85(7) . . ?
C3B Ti1 C18 151.15(18) . . ?
C20 Ti1 C18 57.20(8) . . ?
C19 Ti1 C18 34.12(8) . . ?
N3 Ti1 C17 82.88(7) . . ?
N1 Ti1 C17 87.70(6) . . ?
C3B Ti1 C17 170.9(2) . . ?
C20 Ti1 C17 56.96(8) . . ?
C19 Ti1 C17 56.93(8) . . ?
C18 Ti1 C17 34.40(7) . . ?
N3 Ti1 C4A 123.24(19) . . ?
N1 Ti1 C4A 81.9(2) . . ?
C20 Ti1 C4A 98.99(19) . . ?
C19 Ti1 C4A 110.9(2) . . ?
C18 Ti1 C4A 144.1(2) . . ?
C17 Ti1 C4A 153.43(19) . . ?
N3 Ti1 C4B 136.7(3) . . ?
N1 Ti1 C4B 86.70(18) . . ?
C3B Ti1 C4B 33.6(3) . . ?
C20 Ti1 C4B 83.9(3) . . ?
C19 Ti1 C4B 96.0(2) . . ?
C18 Ti1 C4B 129.9(2) . . ?
C17 Ti1 C4B 140.1(3) . . ?
N3 Ti1 C16 115.02(7) . . ?
N1 Ti1 C16 70.41(6) . . ?
C3B Ti1 C16 137.2(2) . . ?
C20 Ti1 C16 34.33(6) . . ?
C19 Ti1 C16 57.20(7) . . ?
C18 Ti1 C16 57.03(6) . . ?
C17 Ti1 C16 34.10(6) . . ?
C4A Ti1 C16 119.55(19) . . ?
C4B Ti1 C16 108.0(2) . . ?
N3 Ti1 C5A 126.4(2) . . ?
N1 Ti1 C5A 112.1(3) . . ?
C20 Ti1 C5A 81.96(16) . . ?
C19 Ti1 C5A 80.11(19) . . ?
C18 Ti1 C5A 110.8(2) . . ?
C17 Ti1 C5A 135.64(17) . . ?
C4A Ti1 C5A 34.2(3) . . ?
C16 Ti1 C5A 114.28(17) . . ?
N3 Ti1 C2B 83.9(2) . . ?
N1 Ti1 C2B 116.1(3) . . ?
C3B Ti1 C2B 33.7(3) . . ?
C20 Ti1 C2B 125.1(2) . . ?
C19 Ti1 C2B 108.9(3) . . ?
C18 Ti1 C2B 121.9(3) . . ?
C17 Ti1 C2B 154.9(3) . . ?
C4B Ti1 C2B 54.8(3) . . ?
C16 Ti1 C2B 159.0(2) . . ?
C31 N1 C32 114.39(14) . . ?
C31 N1 Ti1 114.11(11) . . ?
C32 N1 Ti1 126.48(11) . . ?
C31 N2 C35 126.80(17) . . ?
C38 N3 Ti1 136.93(13) . . ?
C38 N3 H3 110(2) . . ?
Ti1 N3 H3 108(2) . . ?
C2A C1A C5A 105.1(14) . . ?
C2A C1A C6 126.6(15) . . ?
C5A C1A C6 128(2) . . ?
C2A C1A Ti1 74.0(11) . . ?
C5A C1A Ti1 68.4(9) . . ?
C6 C1A Ti1 126.6(14) . . ?
C2B C1B C5B 105.9(16) . . ?
C2B C1B C6 127.3(18) . . ?
C5B C1B C6 127(2) . . ?
C2B C1B Ti1 68.4(11) . . ?
C5B C1B Ti1 72.1(10) . . ?
C6 C1B Ti1 129.1(15) . . ?
C3A C2A C1A 109.8(9) . . ?
C3A C2A Ti1 69.8(5) . . ?
C1A C2A Ti1 74.0(10) . . ?
C3A C2A H2A 125.1 . . ?
C1A C2A H2A 125.1 . . ?
Ti1 C2A H2A 122.7 . . ?
C3B C2B C1B 109.5(11) . . ?
C3B C2B Ti1 70.1(6) . . ?
C1B C2B Ti1 79.3(12) . . ?
C3B C2B H2B 125.2 . . ?
C1B C2B H2B 125.2 . . ?
Ti1 C2B H2B 117.0 . . ?
C4A C3A C2A 108.4(8) . . ?
C4A C3A Ti1 70.7(5) . . ?
C2A C3A Ti1 77.8(6) . . ?
C4A C3A H3A 125.8 . . ?
C2A C3A H3A 125.8 . . ?
Ti1 C3A H3A 117.6 . . ?
C4B C3B C2B 106.8(7) . . ?
C4B C3B Ti1 74.0(5) . . ?
C2B C3B Ti1 76.2(6) . . ?
C4B C3B H3B 126.6 . . ?
C2B C3B H3B 126.6 . . ?
Ti1 C3B H3B 115.5 . . ?
C3A C4A C5A 106.7(8) . . ?
C3A C4A Ti1 75.9(6) . . ?
C5A C4A Ti1 74.2(5) . . ?
C3A C4A H4A 126.7 . . ?
C5A C4A H4A 126.7 . . ?
Ti1 C4A H4A 115.6 . . ?
C3B C4B C5B 109.6(7) . . ?
C3B C4B Ti1 72.4(4) . . ?
C5B C4B Ti1 79.5(5) . . ?
C3B C4B H4B 125.2 . . ?
C5B C4B H4B 125.2 . . ?
Ti1 C4B H4B 114.9 . . ?
C1A C5A C4A 110.0(12) . . ?
C1A C5A Ti1 78.7(11) . . ?
C4A C5A Ti1 71.6(5) . . ?
C1A C5A H5A 125.0 . . ?
C4A C5A H5A 125.0 . . ?
Ti1 C5A H5A 116.5 . . ?
C4B C5B C1B 108.1(13) . . ?
C4B C5B Ti1 67.9(4) . . ?
C1B C5B Ti1 76.0(12) . . ?
C4B C5B H5B 125.9 . . ?
C1B C5B H5B 125.9 . . ?
Ti1 C5B H5B 121.8 . . ?
C1B C6 C11 117.5(11) . . ?
C1B C6 C7 110.1(11) . . ?
C11 C6 C7 107.62(15) . . ?
C11 C6 C1A 109.3(10) . . ?
C7 C6 C1A 116.7(10) . . ?
C1B C6 H6B 107.1 . . ?
C11 C6 H6B 107.1 . . ?
C7 C6 H6B 107.1 . . ?
C11 C6 H6A 107.6 . . ?
C7 C6 H6A 107.6 . . ?
C1A C6 H6A 107.6 . . ?
C12 C7 C8 109.4(2) . . ?
C12 C7 C6 110.3(2) . . ?
C8 C7 C6 108.8(2) . . ?
C12 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 110.1(2) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 C13 109.8(3) . . ?
C10 C9 C13 109.4(2) . . ?
C8 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C13 C9 H9 109.7 . . ?
C9 C10 C11 110.1(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 108.92(16) . . ?
C14 C11 C6 111.41(16) . . ?
C10 C11 C6 108.76(18) . . ?
C14 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C6 C11 H11 109.2 . . ?
C15 C12 C7 110.1(2) . . ?
C15 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C15 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C9 C13 C15 109.60(19) . . ?
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 . . ?
C15 C14 C11 109.5(2) . . ?
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 . . ?
C13 C15 C14 109.7(2) . . ?
C13 C15 C12 109.5(3) . . ?
C14 C15 C12 108.71(18) . . ?
C13 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
C12 C15 H15 109.6 . . ?
C17 C16 C20 107.10(16) . . ?
C17 C16 C21 129.19(17) . . ?
C20 C16 C21 123.18(17) . . ?
C17 C16 Ti1 71.93(10) . . ?
C20 C16 Ti1 71.18(11) . . ?
C21 C16 Ti1 115.74(12) . . ?
C16 C17 C18 108.61(18) . . ?
C16 C17 Ti1 73.96(11) . . ?
C18 C17 Ti1 72.45(12) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Ti1 C17 H17 119.7 . . ?
C19 C18 C17 108.17(17) . . ?
C19 C18 Ti1 72.90(13) . . ?
C17 C18 Ti1 73.16(11) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Ti1 C18 H18 119.8 . . ?
C18 C19 C20 107.84(18) . . ?
C18 C19 Ti1 72.98(12) . . ?
C20 C19 Ti1 72.37(13) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Ti1 C19 H19 120.4 . . ?
C16 C20 C19 108.24(19) . . ?
C16 C20 Ti1 74.49(11) . . ?
C19 C20 Ti1 72.87(12) . . ?
C16 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Ti1 C20 H20 118.6 . . ?
C16 C21 C31 100.87(13) . . ?
C16 C21 C26 113.22(15) . . ?
C31 C21 C26 112.16(14) . . ?
C16 C21 C22 108.76(14) . . ?
C31 C21 C22 115.29(16) . . ?
C26 C21 C22 106.64(15) . . ?
C23 C22 C27 107.24(18) . . ?
C23 C22 C21 113.12(16) . . ?
C27 C22 C21 108.39(18) . . ?
C23 C22 H22 109.3 . . ?
C27 C22 H22 109.3 . . ?
C21 C22 H22 109.3 . . ?
C24 C23 C22 109.93(18) . . ?
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 C25 108.42(17) . . ?
C23 C24 C28 109.6(2) . . ?
C25 C24 C28 110.2(2) . . ?
C23 C24 H24 109.5 . . ?
C25 C24 H24 109.5 . . ?
C28 C24 H24 109.5 . . ?
C24 C25 C26 110.85(17) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C29 C26 C25 107.48(16) . . ?
C29 C26 C21 110.92(17) . . ?
C25 C26 C21 109.99(16) . . ?
C29 C26 H26 109.5 . . ?
C25 C26 H26 109.5 . . ?
C21 C26 H26 109.5 . . ?
C30 C27 C22 110.59(18) . . ?
C30 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C30 108.51(18) . . ?
C24 C28 H28A 110.0 . . ?
C30 C28 H28A 110.0 . . ?
C24 C28 H28B 110.0 . . ?
C30 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 C26 109.8(2) . . ?
C30 C29 H29A 109.7 . . ?
C26 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C26 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C27 C30 C29 109.71(19) . . ?
C27 C30 C28 110.2(2) . . ?
C29 C30 C28 108.8(2) . . ?
C27 C30 H30 109.4 . . ?
C29 C30 H30 109.4 . . ?
C28 C30 H30 109.4 . . ?
N2 C31 N1 131.60(17) . . ?
N2 C31 C21 116.57(16) . . ?
N1 C31 C21 111.79(14) . . ?
N1 C32 C33 113.26(15) . . ?
N1 C32 C34 111.28(16) . . ?
C33 C32 C34 106.48(18) . . ?
N1 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 110.78(17) . . ?
N2 C35 C37 105.9(2) . . ?
C36 C35 C37 108.96(18) . . ?
N2 C35 H35 110.4 . . ?
C36 C35 H35 110.4 . . ?
C37 C35 H35 110.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 118.55(17) . . ?
C43 C38 N3 121.58(17) . . ?
C39 C38 N3 119.85(16) . . ?
C40 C39 C38 120.23(17) . . ?
C40 C39 C44 119.77(17) . . ?
C38 C39 C44 119.97(16) . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 118.8(2) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 122.2(2) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 119.05(19) . . ?
C42 C43 C45 118.9(2) . . ?
C38 C43 C45 122.1(2) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 1.9993(16) . ?
Ti1 N1 2.0989(14) . ?
Ti1 C3B 2.373(7) . ?
Ti1 C20 2.374(2) . ?
Ti1 C19 2.380(2) . ?
Ti1 C18 2.381(2) . ?
Ti1 C17 2.3902(19) . ?
Ti1 C4A 2.391(8) . ?
Ti1 C4B 2.394(8) . ?
Ti1 C16 2.4163(18) . ?
Ti1 C5A 2.425(10) . ?
Ti1 C2B 2.450(12) . ?
N1 C31 1.419(2) . ?
N1 C32 1.491(2) . ?
N2 C31 1.280(2) . ?
N2 C35 1.458(3) . ?
N3 C38 1.423(2) . ?
N3 H3 0.81(3) . ?
C1A C2A 1.41(3) . ?
C1A C5A 1.42(2) . ?
C1A C6 1.56(2) . ?
C1B C2B 1.41(3) . ?
C1B C5B 1.41(2) . ?
C1B C6 1.48(2) . ?
C2A C3A 1.401(12) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.399(13) . ?
C2B H2B 0.9500 . ?
C3A C4A 1.396(8) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.378(12) . ?
C3B H3B 0.9500 . ?
C4A C5A 1.417(12) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.390(12) . ?
C4B H4B 0.9500 . ?
C5A H5A 0.9500 . ?
C5B H5B 0.9500 . ?
C6 C11 1.544(3) . ?
C6 C7 1.546(3) . ?
C6 H6B 1.0000 . ?
C6 H6A 1.0000 . ?
C7 C12 1.532(4) . ?
C7 C8 1.532(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(4) . ?
C9 C13 1.529(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.532(3) . ?
C11 H11 1.0000 . ?
C12 C15 1.532(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.531(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.410(3) . ?
C16 C20 1.414(3) . ?
C16 C21 1.515(2) . ?
C17 C18 1.411(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C31 1.552(3) . ?
C21 C26 1.553(3) . ?
C21 C22 1.554(3) . ?
C22 C23 1.539(3) . ?
C22 C27 1.542(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(3) . ?
C24 C28 1.533(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.542(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.540(3) . ?
C26 H26 1.0000 . ?
C27 C30 1.520(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.530(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C32 C33 1.525(3) . ?
C32 C34 1.532(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.520(3) . ?
C35 C37 1.521(3) . ?
C35 H35 1.0000 . ?
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 C43 1.411(3) . ?
C38 C39 1.417(2) . ?
C39 C40 1.391(3) . ?
C39 C44 1.500(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.508(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A 1(2) . . . . ?
C6 C1A C2A C3A 175.0(17) . . . . ?
Ti1 C1A C2A C3A -61.0(9) . . . . ?
C5A C1A C2A Ti1 61.7(13) . . . . ?
C6 C1A C2A Ti1 -124(2) . . . . ?
C5B C1B C2B C3B -1(2) . . . . ?
C6 C1B C2B C3B 172.2(18) . . . . ?
Ti1 C1B C2B C3B -64.3(9) . . . . ?
C5B C1B C2B Ti1 62.8(15) . . . . ?
C6 C1B C2B Ti1 -123(2) . . . . ?
C1A C2A C3A C4A -1.1(16) . . . . ?
Ti1 C2A C3A C4A -64.6(7) . . . . ?
C1A C2A C3A Ti1 63.6(13) . . . . ?
C1B C2B C3B C4B 2.1(16) . . . . ?
Ti1 C2B C3B C4B -68.3(6) . . . . ?
C1B C2B C3B Ti1 70.3(14) . . . . ?
C2A C3A C4A C5A 1.0(11) . . . . ?
Ti1 C3A C4A C5A -68.4(6) . . . . ?
C2A C3A C4A Ti1 69.4(7) . . . . ?
C2B C3B C4B C5B -1.8(10) . . . . ?
Ti1 C3B C4B C5B -71.6(6) . . . . ?
C2B C3B C4B Ti1 69.7(6) . . . . ?
C2A C1A C5A C4A 0(2) . . . . ?
C6 C1A C5A C4A -174.3(17) . . . . ?
Ti1 C1A C5A C4A 65.4(8) . . . . ?
C2A C1A C5A Ti1 -65.6(14) . . . . ?
C6 C1A C5A Ti1 120(2) . . . . ?
C3A C4A C5A C1A -0.5(15) . . . . ?
Ti1 C4A C5A C1A -70.0(13) . . . . ?
C3A C4A C5A Ti1 69.5(6) . . . . ?
C3B C4B C5B C1B 0.9(15) . . . . ?
Ti1 C4B C5B C1B -65.9(13) . . . . ?
C3B C4B C5B Ti1 66.8(6) . . . . ?
C2B C1B C5B C4B 0(2) . . . . ?
C6 C1B C5B C4B -173.4(18) . . . . ?
Ti1 C1B C5B C4B 60.7(8) . . . . ?
C2B C1B C5B Ti1 -60.4(14) . . . . ?
C6 C1B C5B Ti1 126(2) . . . . ?
C2B C1B C6 C11 -15(3) . . . . ?
C5B C1B C6 C11 157.2(18) . . . . ?
Ti1 C1B C6 C11 -106.6(17) . . . . ?
C2B C1B C6 C7 -139(2) . . . . ?
C5B C1B C6 C7 34(3) . . . . ?
Ti1 C1B C6 C7 129.8(15) . . . . ?
C2A C1A C6 C11 -21(2) . . . . ?
C5A C1A C6 C11 151.5(19) . . . . ?
Ti1 C1A C6 C11 -118.6(13) . . . . ?
C2A C1A C6 C7 -143.8(17) . . . . ?
C5A C1A C6 C7 29(3) . . . . ?
Ti1 C1A C6 C7 119.1(13) . . . . ?
C1B C6 C7 C12 70.8(12) . . . . ?
C11 C6 C7 C12 -58.3(2) . . . . ?
C1A C6 C7 C12 64.8(11) . . . . ?
C1B C6 C7 C8 -169.1(12) . . . . ?
C11 C6 C7 C8 61.7(2) . . . . ?
C1A C6 C7 C8 -175.1(11) . . . . ?
C12 C7 C8 C9 58.9(3) . . . . ?
C6 C7 C8 C9 -61.8(3) . . . . ?
C7 C8 C9 C10 60.0(3) . . . . ?
C7 C8 C9 C13 -59.5(3) . . . . ?
C8 C9 C10 C11 -60.0(3) . . . . ?
C13 C9 C10 C11 59.8(3) . . . . ?
C9 C10 C11 C14 -60.0(2) . . . . ?
C9 C10 C11 C6 61.6(2) . . . . ?
C1B C6 C11 C14 -66.4(12) . . . . ?
C7 C6 C11 C14 58.4(2) . . . . ?
C1A C6 C11 C14 -69.2(10) . . . . ?
C1B C6 C11 C10 173.5(12) . . . . ?
C7 C6 C11 C10 -61.6(2) . . . . ?
C1A C6 C11 C10 170.8(10) . . . . ?
C8 C7 C12 C15 -58.8(3) . . . . ?
C6 C7 C12 C15 60.9(3) . . . . ?
C8 C9 C13 C15 59.8(3) . . . . ?
C10 C9 C13 C15 -59.3(3) . . . . ?
C10 C11 C14 C15 59.9(2) . . . . ?
C6 C11 C14 C15 -60.1(2) . . . . ?
C9 C13 C15 C14 59.7(3) . . . . ?
C9 C13 C15 C12 -59.5(3) . . . . ?
C11 C14 C15 C13 -60.1(2) . . . . ?
C11 C14 C15 C12 59.6(3) . . . . ?
C7 C12 C15 C13 59.4(3) . . . . ?
C7 C12 C15 C14 -60.5(3) . . . . ?
C20 C16 C17 C18 -1.8(2) . . . . ?
C21 C16 C17 C18 -173.53(18) . . . . ?
Ti1 C16 C17 C18 -64.67(14) . . . . ?
C20 C16 C17 Ti1 62.91(14) . . . . ?
C21 C16 C17 Ti1 -108.87(19) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
Ti1 C17 C18 C19 -64.99(16) . . . . ?
C16 C17 C18 Ti1 65.66(13) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
Ti1 C18 C19 C20 -64.46(17) . . . . ?
C17 C18 C19 Ti1 65.16(14) . . . . ?
C17 C16 C20 C19 2.2(2) . . . . ?
C21 C16 C20 C19 174.57(18) . . . . ?
Ti1 C16 C20 C19 65.59(16) . . . . ?
C17 C16 C20 Ti1 -63.41(13) . . . . ?
C21 C16 C20 Ti1 108.98(17) . . . . ?
C18 C19 C20 C16 -1.8(3) . . . . ?
Ti1 C19 C20 C16 -66.66(15) . . . . ?
C18 C19 C20 Ti1 64.86(16) . . . . ?
C17 C16 C21 C31 103.3(2) . . . . ?
C20 C16 C21 C31 -67.3(2) . . . . ?
Ti1 C16 C21 C31 16.19(16) . . . . ?
C17 C16 C21 C26 -16.8(3) . . . . ?
C20 C16 C21 C26 172.64(18) . . . . ?
Ti1 C16 C21 C26 -103.83(15) . . . . ?
C17 C16 C21 C22 -135.1(2) . . . . ?
C20 C16 C21 C22 54.3(2) . . . . ?
Ti1 C16 C21 C22 137.83(14) . . . . ?
C16 C21 C22 C23 179.51(18) . . . . ?
C31 C21 C22 C23 -68.1(2) . . . . ?
C26 C21 C22 C23 57.1(2) . . . . ?
C16 C21 C22 C27 60.7(2) . . . . ?
C31 C21 C22 C27 173.10(16) . . . . ?
C26 C21 C22 C27 -61.69(19) . . . . ?
C27 C22 C23 C24 60.8(2) . . . . ?
C21 C22 C23 C24 -58.7(2) . . . . ?
C22 C23 C24 C25 58.0(2) . . . . ?
C22 C23 C24 C28 -62.3(2) . . . . ?
C23 C24 C25 C26 -61.0(2) . . . . ?
C28 C24 C25 C26 58.9(2) . . . . ?
C24 C25 C26 C29 -58.6(2) . . . . ?
C24 C25 C26 C21 62.3(2) . . . . ?
C16 C21 C26 C29 -58.4(2) . . . . ?
C31 C21 C26 C29 -171.75(15) . . . . ?
C22 C21 C26 C29 61.2(2) . . . . ?
C16 C21 C26 C25 -177.18(16) . . . . ?
C31 C21 C26 C25 69.48(19) . . . . ?
C22 C21 C26 C25 -57.6(2) . . . . ?
C23 C22 C27 C30 -59.7(2) . . . . ?
C21 C22 C27 C30 62.7(2) . . . . ?
C23 C24 C28 C30 60.0(3) . . . . ?
C25 C24 C28 C30 -59.3(3) . . . . ?
C25 C26 C29 C30 61.0(2) . . . . ?
C21 C26 C29 C30 -59.3(2) . . . . ?
C22 C27 C30 C29 -59.7(2) . . . . ?
C22 C27 C30 C28 60.0(2) . . . . ?
C26 C29 C30 C27 57.1(2) . . . . ?
C26 C29 C30 C28 -63.6(3) . . . . ?
C24 C28 C30 C27 -58.9(3) . . . . ?
C24 C28 C30 C29 61.4(3) . . . . ?
C35 N2 C31 N1 12.1(3) . . . . ?
C35 N2 C31 C21 -165.45(17) . . . . ?
C32 N1 C31 N2 41.3(3) . . . . ?
Ti1 N1 C31 N2 -115.33(19) . . . . ?
C32 N1 C31 C21 -141.08(15) . . . . ?
Ti1 N1 C31 C21 62.27(15) . . . . ?
C16 C21 C31 N2 131.48(16) . . . . ?
C26 C21 C31 N2 -107.75(18) . . . . ?
C22 C21 C31 N2 14.5(2) . . . . ?
C16 C21 C31 N1 -46.52(17) . . . . ?
C26 C21 C31 N1 74.25(17) . . . . ?
C22 C21 C31 N1 -163.45(14) . . . . ?
C31 N1 C32 C33 167.92(18) . . . . ?
Ti1 N1 C32 C33 -38.8(2) . . . . ?
C31 N1 C32 C34 48.0(2) . . . . ?
Ti1 N1 C32 C34 -158.74(14) . . . . ?
C31 N2 C35 C36 -122.1(2) . . . . ?
C31 N2 C35 C37 119.9(2) . . . . ?
Ti1 N3 C38 C43 -80.0(2) . . . . ?
Ti1 N3 C38 C39 98.5(2) . . . . ?
C43 C38 C39 C40 2.2(3) . . . . ?
N3 C38 C39 C40 -176.35(17) . . . . ?
C43 C38 C39 C44 -179.73(18) . . . . ?
N3 C38 C39 C44 1.7(3) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C44 C39 C40 C41 -178.2(2) . . . . ?
C39 C40 C41 C42 -1.4(4) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C41 C42 C43 C38 1.4(4) . . . . ?
C41 C42 C43 C45 -176.7(2) . . . . ?
C39 C38 C43 C42 -2.8(3) . . . . ?
N3 C38 C43 C42 175.7(2) . . . . ?
C39 C38 C43 C45 175.2(2) . . . . ?
N3 C38 C43 C45 -6.2(3) . . . . ?
