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#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717910.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_7717910
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(C20H18)(C33H40N2) *0.5C6H14 *0.5C7H8'
_chemical_formula_sum            'C59.5 H69 N2 Ti'
_chemical_formula_weight         860.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                106.082(2)
_cell_angle_beta                 101.057(2)
_cell_angle_gamma                91.973(3)
_cell_formula_units_Z            4
_cell_length_a                   14.2560(5)
_cell_length_b                   16.1873(6)
_cell_length_c                   22.3006(8)
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.17
_cell_volume                     4832.1(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90603
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'green orange'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         16999
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0453
_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)+(0.0500P)²+2.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13622
_reflns_number_total             16999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           3b
_cod_original_formula_sum        'C59.50 H69 N2 Ti'
_cod_database_code               7717910
_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   0.841
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.44985(3) 0.04508(2) 0.17457(2) 0.02091(9) Uani 1 1 d . . . . .
N1 N 0.59422(12) 0.08544(10) 0.19813(8) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.72784(13) 0.17223(11) 0.26686(8) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.36309(14) 0.05302(13) 0.08496(9) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.31502(15) -0.01918(13) 0.09624(9) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.252841 -0.020666 0.105625 0.028 Uiso 1 1 calc R U . . .
C3 C 0.37443(15) -0.08692(13) 0.09120(9) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.360248 -0.141025 0.097920 0.030 Uiso 1 1 calc R U . . .
C4 C 0.45849(15) -0.06113(13) 0.07450(9) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.510891 -0.094816 0.067931 0.031 Uiso 1 1 calc R U . . .
C5 C 0.45182(15) 0.02279(13) 0.06921(9) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.498379 0.054749 0.057141 0.028 Uiso 1 1 calc R U . . .
C6 C 0.36042(15) 0.14136(13) 0.12055(9) 0.0236(4) Uani 1 1 d . . . . .
C7 C 0.42861(14) 0.20732(12) 0.11086(9) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.43226(15) 0.21185(13) 0.04990(10) 0.0257(4) Uani 1 1 d . . . . .
H8 H 0.389861 0.173674 0.014018 0.031 Uiso 1 1 calc R U . . .
C9 C 0.49669(16) 0.27110(13) 0.04047(10) 0.0278(4) Uani 1 1 d . . . . .
H9 H 0.498683 0.271680 -0.001749 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55808(15) 0.32936(13) 0.09169(10) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.55369(15) 0.32586(13) 0.15278(10) 0.0275(4) Uani 1 1 d . . . . .
H11 H 0.594842 0.365232 0.188661 0.033 Uiso 1 1 calc R U . . .
C12 C 0.49057(15) 0.26616(13) 0.16226(10) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.489369 0.265188 0.204507 0.031 Uiso 1 1 calc R U . . .
C13 C 0.62895(18) 0.39408(15) 0.08245(12) 0.0366(5) Uani 1 1 d . . . . .
H13A H 0.694383 0.383748 0.100182 0.055 Uiso 1 1 calc R U . . .
H13B H 0.616280 0.452676 0.104399 0.055 Uiso 1 1 calc R U . . .
H13C H 0.622102 0.387742 0.036788 0.055 Uiso 1 1 calc R U . . .
C14 C 0.26927(15) 0.17334(13) 0.13731(10) 0.0247(4) Uani 1 1 d . . . . .
C15 C 0.26835(16) 0.24888(13) 0.18660(11) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.327406 0.281113 0.209873 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18304(17) 0.27762(14) 0.20214(12) 0.0360(5) Uani 1 1 d . . . . .
H16 H 0.185043 0.328901 0.235981 0.043 Uiso 1 1 calc R U . . .
C17 C 0.09444(17) 0.23289(15) 0.16920(13) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.09459(17) 0.15963(15) 0.11880(12) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.035211 0.128819 0.094667 0.044 Uiso 1 1 calc R U . . .
C19 C 0.17963(16) 0.13047(14) 0.10294(11) 0.0300(5) Uani 1 1 d . . . . .
H19 H 0.177071 0.080368 0.068028 0.036 Uiso 1 1 calc R U . . .
C20 C 0.00200(19) 0.26212(17) 0.18810(16) 0.0523(7) Uani 1 1 d . . . . .
H20A H -0.041620 0.271285 0.151294 0.078 Uiso 1 1 calc R U . . .
H20B H 0.015841 0.316245 0.222847 0.078 Uiso 1 1 calc R U . . .
H20C H -0.028173 0.217777 0.202411 0.078 Uiso 1 1 calc R U . . .
C21 C 0.48962(15) 0.09111(13) 0.28509(9) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.47153(16) -0.00055(13) 0.26733(9) 0.0267(4) Uani 1 1 d . . . . .
H22 H 0.517368 -0.039869 0.274493 0.032 Uiso 1 1 calc R U . . .
C23 C 0.37459(16) -0.02265(14) 0.23753(9) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.343441 -0.079558 0.221104 0.034 Uiso 1 1 calc R U . . .
C24 C 0.33131(16) 0.05344(14) 0.23604(9) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.266049 0.056994 0.218110 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40177(15) 0.12391(13) 0.26588(9) 0.0248(4) Uani 1 1 d . . . . .
H25 H 0.391826 0.183147 0.271979 0.030 Uiso 1 1 calc R U . . .
C26 C 0.58596(15) 0.14436(12) 0.31366(9) 0.0231(4) Uani 1 1 d . . . . .
C27 C 0.56410(15) 0.23841(13) 0.34223(9) 0.0233(4) Uani 1 1 d . . . . .
C28 C 0.50671(15) 0.25680(13) 0.38792(9) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.485572 0.211839 0.403351 0.031 Uiso 1 1 calc R U . . .
C29 C 0.48020(15) 0.33940(14) 0.41104(10) 0.0274(4) Uani 1 1 d . . . . .
H29 H 0.441639 0.349935 0.442233 0.033 Uiso 1 1 calc R U . . .
C30 C 0.50892(16) 0.40733(14) 0.38948(10) 0.0286(5) Uani 1 1 d . . . . .
C31 C 0.56424(16) 0.38855(13) 0.34330(10) 0.0281(5) Uani 1 1 d . . . . .
H31 H 0.584143 0.433274 0.327203 0.034 Uiso 1 1 calc R U . . .
C32 C 0.59114(15) 0.30617(13) 0.32013(9) 0.0249(4) Uani 1 1 d . . . . .
H32 H 0.628869 0.295727 0.288460 0.030 Uiso 1 1 calc R U . . .
C33 C 0.48164(19) 0.49749(14) 0.41475(11) 0.0364(5) Uani 1 1 d . . . . .
H33A H 0.528289 0.528102 0.453734 0.055 Uiso 1 1 calc R U . . .
H33B H 0.417556 0.494752 0.424388 0.055 Uiso 1 1 calc R U . . .
H33C H 0.481302 0.528317 0.382596 0.055 Uiso 1 1 calc R U . . .
C34 C 0.64595(15) 0.10540(13) 0.36344(10) 0.0254(4) Uani 1 1 d . . . . .
C35 C 0.66516(15) 0.14480(13) 0.42888(10) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.641912 0.199092 0.445052 0.032 Uiso 1 1 calc R U . . .
C36 C 0.71800(17) 0.10590(15) 0.47117(11) 0.0324(5) Uani 1 1 d . . . . .
H36 H 0.730161 0.134355 0.515677 0.039 Uiso 1 1 calc R U . . .
C37 C 0.75327(17) 0.02656(15) 0.44978(11) 0.0356(5) Uani 1 1 d . . . . .
C38 C 0.73529(17) -0.01226(15) 0.38401(11) 0.0360(5) Uani 1 1 d . . . . .
H38 H 0.759124 -0.066257 0.367809 0.043 Uiso 1 1 calc R U . . .
C39 C 0.68320(16) 0.02667(14) 0.34186(10) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.672692 -0.000962 0.297285 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8103(2) -0.01536(18) 0.49558(13) 0.0504(7) Uani 1 1 d . . . . .
H40A H 0.878636 -0.007875 0.495066 0.076 Uiso 1 1 calc R U . . .
H40B H 0.788971 -0.077101 0.482730 0.076 Uiso 1 1 calc R U . . .
H40C H 0.800458 0.011610 0.538751 0.076 Uiso 1 1 calc R U . . .
C41 C 0.64281(15) 0.13688(12) 0.25909(9) 0.0234(4) Uani 1 1 d . . . . .
C42 C 0.65888(15) 0.06325(13) 0.15106(10) 0.0261(4) Uani 1 1 d . . . . .
H42 H 0.617450 0.022474 0.112021 0.031 Uiso 1 1 calc R U . . .
C43 C 0.74170(16) 0.01162(15) 0.17001(11) 0.0324(5) Uani 1 1 d . . . . .
H43A H 0.789376 0.049228 0.206516 0.039 Uiso 1 1 calc R U . . .
H43B H 0.717011 -0.036880 0.183383 0.039 Uiso 1 1 calc R U . . .
C44 C 0.78962(18) -0.02346(16) 0.11355(12) 0.0411(6) Uani 1 1 d . . . . .
H44A H 0.844344 -0.055211 0.126538 0.049 Uiso 1 1 calc R U . . .
H44B H 0.743036 -0.064385 0.078243 0.049 Uiso 1 1 calc R U . . .
C45 C 0.82529(18) 0.04967(18) 0.09048(12) 0.0449(6) Uani 1 1 d . . . . .
H45A H 0.853240 0.025299 0.052688 0.054 Uiso 1 1 calc R U . . .
H45B H 0.876343 0.087520 0.124466 0.054 Uiso 1 1 calc R U . . .
C46 C 0.74356(18) 0.10297(17) 0.07299(11) 0.0396(6) Uani 1 1 d . . . . .
H46A H 0.696302 0.066618 0.035626 0.048 Uiso 1 1 calc R U . . .
H46B H 0.769576 0.152011 0.060777 0.048 Uiso 1 1 calc R U . . .
C47 C 0.69292(16) 0.13771(15) 0.12827(10) 0.0304(5) Uani 1 1 d . . . . .
H47A H 0.737657 0.179922 0.163909 0.036 Uiso 1 1 calc R U . . .
H47B H 0.637236 0.167631 0.114074 0.036 Uiso 1 1 calc R U . . .
C48 C 0.78839(16) 0.22247(14) 0.32727(10) 0.0302(5) Uani 1 1 d . . . . .
H48 H 0.750016 0.235919 0.361341 0.036 Uiso 1 1 calc R U . . .
C49 C 0.83014(18) 0.30641(16) 0.31911(12) 0.0392(6) Uani 1 1 d . . . . .
H49A H 0.863867 0.292390 0.283160 0.047 Uiso 1 1 calc R U . . .
H49B H 0.777242 0.341454 0.308671 0.047 Uiso 1 1 calc R U . . .
C50 C 0.9004(2) 0.35894(18) 0.38001(13) 0.0507(7) Uani 1 1 d . . . . .
H50A H 0.927910 0.411477 0.372810 0.061 Uiso 1 1 calc R U . . .
H50B H 0.865385 0.377320 0.415087 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9804(2) 0.3067(2) 0.39909(13) 0.0521(7) Uani 1 1 d . . . . .
H51A H 1.021953 0.340582 0.440107 0.063 Uiso 1 1 calc R U . . .
H51B H 1.020216 0.294254 0.366367 0.063 Uiso 1 1 calc R U . . .
C52 C 0.9408(2) 0.2225(2) 0.40602(13) 0.0526(7) Uani 1 1 d . . . . .
H52A H 0.907456 0.234998 0.442152 0.063 Uiso 1 1 calc R U . . .
H52B H 0.994513 0.187901 0.415735 0.063 Uiso 1 1 calc R U . . .
C53 C 0.87088(17) 0.17047(17) 0.34518(11) 0.0385(5) Uani 1 1 d . . . . .
H53A H 0.905481 0.153889 0.309772 0.046 Uiso 1 1 calc R U . . .
H53B H 0.844825 0.116880 0.351715 0.046 Uiso 1 1 calc R U . . .
Ti2 Ti 0.29155(3) 0.54339(2) 0.17226(2) 0.02320(9) Uani 1 1 d . . . . .
N3 N 0.16845(13) 0.57930(11) 0.20446(8) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.08687(14) 0.65320(13) 0.28094(8) 0.0343(4) Uani 1 1 d . . . . .
C54 C 0.30687(16) 0.53976(13) 0.07612(9) 0.0254(4) Uani 1 1 d . . . . .
C55 C 0.20799(16) 0.50890(13) 0.06830(9) 0.0267(4) Uani 1 1 d . . . . .
H55 H 0.154130 0.538735 0.057236 0.032 Uiso 1 1 calc R U . . .
C56 C 0.20368(17) 0.42789(13) 0.07958(10) 0.0302(5) Uani 1 1 d . . . . .
H56 H 0.146940 0.394386 0.078366 0.036 Uiso 1 1 calc R U . . .
C57 C 0.29776(17) 0.40507(13) 0.09294(10) 0.0310(5) Uani 1 1 d . . . . .
H57 H 0.315832 0.353645 0.102828 0.037 Uiso 1 1 calc R U . . .
C58 C 0.36086(17) 0.47147(13) 0.08920(9) 0.0281(5) Uani 1 1 d . . . . .
H58 H 0.428555 0.471031 0.094520 0.034 Uiso 1 1 calc R U . . .
C59 C 0.33690(16) 0.63090(13) 0.10603(9) 0.0265(4) Uani 1 1 d . . . . .
C60 C 0.43912(16) 0.66337(14) 0.11442(10) 0.0286(5) Uani 1 1 d . . . . .
C61 C 0.50268(17) 0.61470(15) 0.08132(11) 0.0328(5) Uani 1 1 d . . . . .
H61 H 0.479656 0.559442 0.052415 0.039 Uiso 1 1 calc R U . . .
C62 C 0.59760(18) 0.64441(16) 0.08933(13) 0.0411(6) Uani 1 1 d . . . . .
H62 H 0.638453 0.608740 0.066662 0.049 Uiso 1 1 calc R U . . .
C63 C 0.63435(19) 0.72542(17) 0.12989(16) 0.0531(7) Uani 1 1 d . . . . .
C64 C 0.57158(19) 0.77538(16) 0.16162(16) 0.0512(7) Uani 1 1 d . . . . .
H64 H 0.594426 0.831596 0.189006 0.061 Uiso 1 1 calc R U . . .
C65 C 0.47629(17) 0.74545(15) 0.15445(12) 0.0358(5) Uani 1 1 d . . . . .
H65 H 0.435707 0.781419 0.177159 0.043 Uiso 1 1 calc R U . . .
C66 C 0.7386(2) 0.7579(2) 0.1388(3) 0.0941(15) Uani 1 1 d . . . . .
H66A H 0.748340 0.819446 0.162257 0.141 Uiso 1 1 calc R U . . .
H66B H 0.755107 0.749397 0.096979 0.141 Uiso 1 1 calc R U . . .
H66C H 0.779704 0.725689 0.162983 0.141 Uiso 1 1 calc R U . . .
C67 C 0.26392(15) 0.69393(13) 0.09778(10) 0.0253(4) Uani 1 1 d . . . . .
C68 C 0.24265(15) 0.75696(13) 0.14919(10) 0.0267(4) Uani 1 1 d . . . . .
H68 H 0.274457 0.760065 0.191397 0.032 Uiso 1 1 calc R U . . .
C69 C 0.17620(16) 0.81491(13) 0.13986(10) 0.0292(5) Uani 1 1 d . . . . .
H69 H 0.164229 0.857503 0.175842 0.035 Uiso 1 1 calc R U . . .
C70 C 0.12640(16) 0.81250(14) 0.07915(11) 0.0313(5) Uani 1 1 d . . . . .
C71 C 0.14682(17) 0.74940(14) 0.02800(11) 0.0323(5) Uani 1 1 d . . . . .
H71 H 0.113878 0.745687 -0.014078 0.039 Uiso 1 1 calc R U . . .
C72 C 0.21398(16) 0.69184(14) 0.03688(10) 0.0290(5) Uani 1 1 d . . . . .
H72 H 0.226447 0.649896 0.000727 0.035 Uiso 1 1 calc R U . . .
C73 C 0.05278(19) 0.87461(17) 0.06886(13) 0.0447(6) Uani 1 1 d . . . . .
H73A H 0.068607 0.903630 0.038422 0.067 Uiso 1 1 calc R U . . .
H73B H 0.052794 0.917727 0.109579 0.067 Uiso 1 1 calc R U . . .
H73C H -0.010921 0.842854 0.051893 0.067 Uiso 1 1 calc R U . . .
C74 C 0.33735(15) 0.59509(13) 0.28247(9) 0.0249(4) Uani 1 1 d . . . . .
C75 C 0.40409(15) 0.63478(13) 0.25669(9) 0.0265(4) Uani 1 1 d . . . . .
H75 H 0.412627 0.694631 0.260562 0.032 Uiso 1 1 calc R U . . .
C76 C 0.45550(16) 0.57005(14) 0.22438(10) 0.0294(5) Uani 1 1 d . . . . .
H76 H 0.504299 0.578622 0.202491 0.035 Uiso 1 1 calc R U . . .
C77 C 0.42177(17) 0.49064(14) 0.23027(10) 0.0307(5) Uani 1 1 d . . . . .
H77 H 0.444414 0.436316 0.213336 0.037 Uiso 1 1 calc R U . . .
C78 C 0.34917(17) 0.50506(13) 0.26531(9) 0.0290(5) Uani 1 1 d . . . . .
H78 H 0.313846 0.462160 0.275833 0.035 Uiso 1 1 calc R U . . .
C79 C 0.26294(16) 0.64036(13) 0.31663(9) 0.0262(4) Uani 1 1 d . . . . .
C80 C 0.24865(16) 0.59782(14) 0.36907(10) 0.0273(4) Uani 1 1 d . . . . .
C81 C 0.20236(18) 0.51475(15) 0.35089(11) 0.0353(5) Uani 1 1 d . . . . .
H81 H 0.176648 0.487334 0.306919 0.042 Uiso 1 1 calc R U . . .
C82 C 0.19271(19) 0.47102(15) 0.39484(11) 0.0386(6) Uani 1 1 d . . . . .
H82 H 0.161518 0.414119 0.380472 0.046 Uiso 1 1 calc R U . . .
C83 C 0.22810(18) 0.50917(15) 0.46003(11) 0.0354(5) Uani 1 1 d . . . . .
C84 C 0.27064(16) 0.59330(15) 0.47886(10) 0.0308(5) Uani 1 1 d . . . . .
H84 H 0.293102 0.621815 0.523020 0.037 Uiso 1 1 calc R U . . .
C85 C 0.28106(16) 0.63676(14) 0.43428(10) 0.0282(4) Uani 1 1 d . . . . .
H85 H 0.310899 0.694162 0.448675 0.034 Uiso 1 1 calc R U . . .
C86 C 0.2201(2) 0.46166(18) 0.50847(13) 0.0500(7) Uani 1 1 d . . . . .
H86A H 0.265028 0.490599 0.548696 0.075 Uiso 1 1 calc R U . . .
H86B H 0.235654 0.402097 0.492497 0.075 Uiso 1 1 calc R U . . .
H86C H 0.154444 0.461406 0.515710 0.075 Uiso 1 1 calc R U . . .
C87 C 0.29988(16) 0.73701(13) 0.34287(9) 0.0271(5) Uani 1 1 d . . . . .
C88 C 0.25307(18) 0.80103(14) 0.32265(10) 0.0316(5) Uani 1 1 d . . . . .
H88 H 0.193557 0.786164 0.292743 0.038 Uiso 1 1 calc R U . . .
C89 C 0.2916(2) 0.88702(15) 0.34537(11) 0.0394(6) Uani 1 1 d . . . . .
H89 H 0.257535 0.929564 0.330793 0.047 Uiso 1 1 calc R U . . .
C90 C 0.3786(2) 0.91186(15) 0.38873(10) 0.0387(6) Uani 1 1 d . . . . .
C91 C 0.42732(19) 0.84715(15) 0.40750(10) 0.0361(5) Uani 1 1 d . . . . .
H91 H 0.487871 0.861927 0.436277 0.043 Uiso 1 1 calc R U . . .
C92 C 0.38939(17) 0.76161(14) 0.38510(10) 0.0306(5) Uani 1 1 d . . . . .
H92 H 0.424609 0.718855 0.398561 0.037 Uiso 1 1 calc R U . . .
C93 C 0.4187(3) 1.00553(16) 0.41524(13) 0.0539(8) Uani 1 1 d . . . . .
H93A H 0.389858 1.038021 0.386385 0.081 Uiso 1 1 calc R U . . .
H93B H 0.488462 1.009453 0.419124 0.081 Uiso 1 1 calc R U . . .
H93C H 0.403747 1.029790 0.457366 0.081 Uiso 1 1 calc R U . . .
C94 C 0.16514(16) 0.62624(13) 0.26757(9) 0.0268(4) Uani 1 1 d . . . . .
C95 C 0.07050(15) 0.55454(13) 0.16189(10) 0.0269(4) Uani 1 1 d . . . . .
H95 H 0.082739 0.516340 0.121014 0.032 Uiso 1 1 calc R U . . .
C96 C 0.00227(17) 0.49740(15) 0.18265(11) 0.0336(5) Uani 1 1 d . . . . .
H96A H 0.036235 0.449620 0.193769 0.040 Uiso 1 1 calc R U . . .
H96B H -0.019066 0.531982 0.220894 0.040 Uiso 1 1 calc R U . . .
C97 C -0.08472(17) 0.46065(15) 0.12827(11) 0.0364(5) Uani 1 1 d . . . . .
H97A H -0.063517 0.421905 0.091505 0.044 Uiso 1 1 calc R U . . .
H97B H -0.129932 0.426061 0.142435 0.044 Uiso 1 1 calc R U . . .
C98 C -0.13610(17) 0.53233(16) 0.10736(11) 0.0353(5) Uani 1 1 d . . . . .
H98A H -0.163091 0.567631 0.142775 0.042 Uiso 1 1 calc R U . . .
H98B H -0.189917 0.506462 0.070688 0.042 Uiso 1 1 calc R U . . .
C99 C -0.06726(17) 0.59009(15) 0.08826(11) 0.0339(5) Uani 1 1 d . . . . .
H99A H -0.101403 0.637772 0.077114 0.041 Uiso 1 1 calc R U . . .
H99B H -0.045489 0.556017 0.050037 0.041 Uiso 1 1 calc R U . . .
C100 C 0.02012(17) 0.62779(14) 0.14249(10) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.065125 0.662466 0.128239 0.038 Uiso 1 1 calc R U . . .
H10B H -0.000693 0.666155 0.179584 0.038 Uiso 1 1 calc R U . . .
C101 C 0.07124(18) 0.69385(17) 0.34513(11) 0.0393(6) Uani 1 1 d . . . . .
H101 H 0.133725 0.707113 0.376807 0.047 Uiso 1 1 calc R U . . .
C102 C 0.0048(2) 0.6306(2) 0.36091(12) 0.0525(7) Uani 1 1 d . . . . .
H10C H 0.036691 0.577238 0.361056 0.063 Uiso 1 1 calc R U . . .
H10D H -0.054685 0.614765 0.327347 0.063 Uiso 1 1 calc R U . . .
C103 C -0.0213(2) 0.6687(2) 0.42576(14) 0.0643(9) Uani 1 1 d . . . . .
H10E H -0.066554 0.626722 0.433264 0.077 Uiso 1 1 calc R U . . .
H10F H 0.037355 0.679259 0.459839 0.077 Uiso 1 1 calc R U . . .
C104 C -0.0668(2) 0.7526(3) 0.42885(14) 0.0648(9) Uani 1 1 d . . . . .
H10G H -0.129792 0.740837 0.398748 0.078 Uiso 1 1 calc R U . . .
H10H H -0.077707 0.778339 0.472420 0.078 Uiso 1 1 calc R U . . .
C105 C -0.0037(2) 0.8151(2) 0.41225(14) 0.0587(8) Uani 1 1 d . . . . .
H10I H 0.056149 0.832213 0.445416 0.070 Uiso 1 1 calc R U . . .
H10J H -0.036913 0.867706 0.411727 0.070 Uiso 1 1 calc R U . . .
C106 C 0.0216(2) 0.7760(2) 0.34673(13) 0.0504(7) Uani 1 1 d . . . . .
H10K H -0.037733 0.762725 0.313066 0.060 Uiso 1 1 calc R U . . .
H10L H 0.064416 0.818583 0.337818 0.060 Uiso 1 1 calc R U . . .
C107 C 0.7163(5) 0.6064(3) 0.3031(3) 0.063(2) Uani 0.5 1 d G . P A 1
C108 C 0.6810(6) 0.6237(4) 0.3588(3) 0.091(4) Uani 0.5 1 d G . P A 1
H108 H 0.679061 0.580848 0.380381 0.109 Uiso 0.5 1 calc R U P A 1
C109 C 0.6486(4) 0.7037(5) 0.3829(3) 0.076(3) Uani 0.5 1 d G . P A 1
H109 H 0.624440 0.715562 0.421018 0.092 Uiso 0.5 1 calc R U P A 1
C110 C 0.6514(4) 0.7664(3) 0.3514(3) 0.081(2) Uani 0.5 1 d G . P A 1
H110 H 0.629242 0.821133 0.367864 0.097 Uiso 0.5 1 calc R U P A 1
C111 C 0.6867(4) 0.7491(3) 0.2957(3) 0.082(2) Uani 0.5 1 d G . P A 1
H111 H 0.688663 0.791990 0.274071 0.098 Uiso 0.5 1 calc R U P A 1
C112 C 0.7192(4) 0.6691(4) 0.2715(2) 0.077(2) Uani 0.5 1 d G . P A 1
H112 H 0.743285 0.657277 0.233432 0.092 Uiso 0.5 1 calc R U P A 1
C113 C 0.7513(12) 0.5190(9) 0.2724(8) 0.138(7) Uani 0.5 1 d . . P A 1
H11O H 0.800645 0.504232 0.303933 0.208 Uiso 0.5 1 calc R U P A 1
H11P H 0.778500 0.522788 0.235987 0.208 Uiso 0.5 1 calc R U P A 1
H11Q H 0.697206 0.474271 0.257783 0.208 Uiso 0.5 1 calc R U P A 1
C114 C 0.7722(7) 0.5034(7) 0.2658(4) 0.062(3) Uani 0.5 1 d . . P B 2
H11A H 0.772547 0.455869 0.227496 0.093 Uiso 0.5 1 calc R U P B 2
H11B H 0.837928 0.529724 0.285090 0.093 Uiso 0.5 1 calc R U P B 2
H11C H 0.746176 0.481181 0.296510 0.093 Uiso 0.5 1 calc R U P B 2
C115 C 0.7161(10) 0.5644(8) 0.2495(5) 0.121(5) Uani 0.5 1 d . . P B 2
H11D H 0.652337 0.533254 0.227738 0.145 Uiso 0.5 1 calc R U P B 2
H11E H 0.743084 0.581265 0.216443 0.145 Uiso 0.5 1 calc R U P B 2
C116 C 0.6979(7) 0.6419(7) 0.2912(5) 0.081(3) Uani 0.5 1 d . . P B 2
H11F H 0.753670 0.684250 0.298519 0.097 Uiso 0.5 1 calc R U P B 2
H11G H 0.642021 0.663410 0.268255 0.097 Uiso 0.5 1 calc R U P B 2
C117 C 0.6808(7) 0.6439(7) 0.3481(5) 0.067(2) Uani 0.5 1 d . . P B 2
H11H H 0.738014 0.628748 0.374470 0.080 Uiso 0.5 1 calc R U P B 2
H11I H 0.626376 0.601102 0.343034 0.080 Uiso 0.5 1 calc R U P B 2
C118 C 0.6538(8) 0.7463(6) 0.3856(6) 0.085(3) Uani 0.5 1 d . . P B 2
H11J H 0.702940 0.790356 0.384680 0.101 Uiso 0.5 1 calc R U P B 2
H11K H 0.590445 0.757868 0.363762 0.101 Uiso 0.5 1 calc R U P B 2
C119 C 0.6522(5) 0.7488(5) 0.4532(3) 0.078(2) Uani 0.5 1 d . . P B 2
H11L H 0.637033 0.805947 0.476218 0.117 Uiso 0.5 1 calc R U P B 2
H11M H 0.603240 0.704813 0.453302 0.117 Uiso 0.5 1 calc R U P B 2
H11N H 0.715209 0.737150 0.474122 0.117 Uiso 0.5 1 calc R U P B 2
C120 C 0.1447(6) 1.1306(5) 0.3351(5) 0.145(6) Uani 0.5 1 d G . P C 1
C121 C 0.1068(6) 1.1084(5) 0.2699(5) 0.106(3) Uani 0.5 1 d G . P C 1
H121 H 0.126210 1.142362 0.245030 0.128 Uiso 0.5 1 calc R U P C 1
C122 C 0.0406(6) 1.0367(6) 0.2411(4) 0.113(5) Uani 0.5 1 d G . P C 1
H122 H 0.014738 1.021541 0.196479 0.136 Uiso 0.5 1 calc R U P C 1
C123 C 0.0122(5) 0.9870(4) 0.2774(6) 0.119(4) Uani 0.5 1 d G . P C 1
H123 H -0.033039 0.937996 0.257731 0.143 Uiso 0.5 1 calc R U P C 1
C124 C 0.0501(7) 1.0092(6) 0.3427(6) 0.167(6) Uani 0.5 1 d G . P C 1
H124 H 0.030656 0.975270 0.367534 0.201 Uiso 0.5 1 calc R U P C 1
C125 C 0.1163(8) 1.0810(6) 0.3715(4) 0.155(5) Uani 0.5 1 d G . P C 1
H125 H 0.142129 1.096090 0.416087 0.185 Uiso 0.5 1 calc R U P C 1
C126 C 0.2265(10) 1.2109(5) 0.3832(8) 0.108(5) Uani 0.5 1 d . . P C 1
H12H H 0.253895 1.241379 0.357335 0.162 Uiso 0.5 1 calc R U P C 1
H12I H 0.277722 1.186535 0.407167 0.162 Uiso 0.5 1 calc R U P C 1
H12J H 0.195475 1.251371 0.413095 0.162 Uiso 0.5 1 calc R U P C 1
C127 C 0.2136(9) 1.1845(15) 0.3751(8) 0.179(9) Uani 0.5 1 d . . P D 2
H12A H 0.240390 1.241852 0.376709 0.269 Uiso 0.5 1 calc R U P D 2
H12B H 0.181172 1.189411 0.410711 0.269 Uiso 0.5 1 calc R U P D 2
H12C H 0.265457 1.146731 0.378184 0.269 Uiso 0.5 1 calc R U P D 2
C128 C 0.1448(6) 1.1481(7) 0.3149(4) 0.077(2) Uani 0.5 1 d . . P D 2
H12D H 0.092941 1.186724 0.311479 0.093 Uiso 0.5 1 calc R U P D 2
H12E H 0.177325 1.143993 0.278913 0.093 Uiso 0.5 1 calc R U P D 2
C129 C 0.1048(5) 1.0655(6) 0.3109(4) 0.078(2) Uani 0.5 1 d . . P D 2
H12F H 0.066770 1.072086 0.344479 0.094 Uiso 0.5 1 calc R U P D 2
H12G H 0.158126 1.030789 0.321135 0.094 Uiso 0.5 1 calc R U P D 2
C130 C 0.0412(8) 1.0146(7) 0.2479(4) 0.075(2) Uani 0.5 1 d . . P D 2
H13D H 0.079837 1.006746 0.214610 0.089 Uiso 0.5 1 calc R U P D 2
H13E H -0.011034 1.050109 0.237163 0.089 Uiso 0.5 1 calc R U P D 2
C131 C -0.0053(6) 0.9241(6) 0.2439(4) 0.083(2) Uani 0.5 1 d . . P D 2
H13F H -0.038486 0.894776 0.199322 0.099 Uiso 0.5 1 calc R U P D 2
H13G H 0.045540 0.888293 0.256449 0.099 Uiso 0.5 1 calc R U P D 2
C132 C -0.0739(5) 0.9316(5) 0.2855(4) 0.0701(18) Uani 0.5 1 d . . P D 2
H13H H -0.101958 0.873904 0.282072 0.105 Uiso 0.5 1 calc R U P D 2
H13I H -0.040897 0.959696 0.329773 0.105 Uiso 0.5 1 calc R U P D 2
H13J H -0.124837 0.966173 0.272704 0.105 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 C1 119.90(7) . . ?
N1 Ti1 C5 89.82(7) . . ?
C1 Ti1 C5 37.65(8) . . ?
N1 Ti1 C21 74.21(7) . . ?
C1 Ti1 C21 150.09(8) . . ?
C5 Ti1 C21 163.27(7) . . ?
N1 Ti1 C2 148.66(7) . . ?
C1 Ti1 C2 37.13(7) . . ?
C5 Ti1 C2 59.45(7) . . ?
C21 Ti1 C2 136.92(7) . . ?
N1 Ti1 C25 100.49(7) . . ?
C1 Ti1 C25 115.08(8) . . ?
C5 Ti1 C25 149.28(8) . . ?
C21 Ti1 C25 35.49(7) . . ?
C2 Ti1 C25 109.27(7) . . ?
N1 Ti1 C22 87.98(7) . . ?
C1 Ti1 C22 151.80(8) . . ?
C5 Ti1 C22 151.67(7) . . ?
C21 Ti1 C22 35.55(7) . . ?
C2 Ti1 C22 115.72(7) . . ?
C25 Ti1 C22 58.43(7) . . ?
N1 Ti1 C24 132.51(7) . . ?
C1 Ti1 C24 100.26(8) . . ?
C5 Ti1 C24 136.20(8) . . ?
C21 Ti1 C24 58.71(7) . . ?
C2 Ti1 C24 78.82(7) . . ?
C25 Ti1 C24 35.14(7) . . ?
C22 Ti1 C24 57.73(8) . . ?
N1 Ti1 C23 122.36(7) . . ?
C1 Ti1 C23 117.51(8) . . ?
C5 Ti1 C23 137.53(7) . . ?
C21 Ti1 C23 58.34(7) . . ?
C2 Ti1 C23 83.03(7) . . ?
C25 Ti1 C23 57.89(7) . . ?
C22 Ti1 C23 34.40(8) . . ?
C24 Ti1 C23 34.42(8) . . ?
N1 Ti1 C4 94.58(7) . . ?
C1 Ti1 C4 59.97(7) . . ?
C5 Ti1 C4 34.32(7) . . ?
C21 Ti1 C4 149.39(7) . . ?
C2 Ti1 C4 57.01(7) . . ?
C25 Ti1 C4 164.16(7) . . ?
C22 Ti1 C4 117.79(7) . . ?
C24 Ti1 C4 129.04(7) . . ?
C23 Ti1 C4 109.52(7) . . ?
N1 Ti1 C3 125.20(7) . . ?
C1 Ti1 C3 59.56(7) . . ?
C5 Ti1 C3 57.13(7) . . ?
C21 Ti1 C3 136.90(7) . . ?
C2 Ti1 C3 33.93(7) . . ?
C25 Ti1 C3 130.87(7) . . ?
C22 Ti1 C3 102.21(7) . . ?
C24 Ti1 C3 95.73(7) . . ?
C23 Ti1 C3 80.77(7) . . ?
C4 Ti1 C3 33.31(7) . . ?
N1 Ti1 C6 109.84(7) . . ?
C1 Ti1 C6 35.31(7) . . ?
C5 Ti1 C6 63.18(7) . . ?
C21 Ti1 C6 117.15(7) . . ?
C2 Ti1 C6 63.85(7) . . ?
C25 Ti1 C6 86.11(7) . . ?
C22 Ti1 C6 143.16(7) . . ?
C24 Ti1 C6 87.94(7) . . ?
C23 Ti1 C6 119.54(7) . . ?
C4 Ti1 C6 93.40(7) . . ?
C3 Ti1 C6 93.48(7) . . ?
C41 N1 C42 112.97(16) . . ?
C41 N1 Ti1 124.23(13) . . ?
C42 N1 Ti1 122.80(12) . . ?
C41 N2 C48 126.09(18) . . ?
C6 C1 C2 123.79(18) . . ?
C6 C1 C5 120.07(18) . . ?
C2 C1 C5 104.82(17) . . ?
C6 C1 Ti1 83.46(12) . . ?
C2 C1 Ti1 76.90(11) . . ?
C5 C1 Ti1 75.09(11) . . ?
C3 C2 C1 109.25(18) . . ?
C3 C2 Ti1 78.41(12) . . ?
C1 C2 Ti1 65.97(11) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
Ti1 C2 H2 121.7 . . ?
C2 C3 C4 108.31(18) . . ?
C2 C3 Ti1 67.66(11) . . ?
C4 C3 Ti1 72.49(11) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Ti1 C3 H3 125.6 . . ?
C5 C4 C3 108.27(19) . . ?
C5 C4 Ti1 66.73(11) . . ?
C3 C4 Ti1 74.20(11) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Ti1 C4 H4 124.7 . . ?
C4 C5 C1 109.24(18) . . ?
C4 C5 Ti1 78.95(12) . . ?
C1 C5 Ti1 67.27(10) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ti1 C5 H5 119.9 . . ?
C1 C6 C14 120.60(18) . . ?
C1 C6 C7 116.74(17) . . ?
C14 C6 C7 115.43(17) . . ?
C1 C6 Ti1 61.24(10) . . ?
C14 C6 Ti1 121.24(13) . . ?
C7 C6 Ti1 110.48(13) . . ?
C8 C7 C12 117.31(18) . . ?
C8 C7 C6 121.00(18) . . ?
C12 C7 C6 121.68(17) . . ?
C9 C8 C7 121.35(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 121.07(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 117.74(19) . . ?
C9 C10 C13 121.89(19) . . ?
C11 C10 C13 120.4(2) . . ?
C12 C11 C10 121.31(19) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 121.20(19) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 116.6(2) . . ?
C15 C14 C6 121.97(19) . . ?
C19 C14 C6 121.36(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C20 121.3(2) . . ?
C16 C17 C20 121.4(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 106.97(18) . . ?
C25 C21 C26 125.48(18) . . ?
C22 C21 C26 127.33(19) . . ?
C25 C21 Ti1 72.52(11) . . ?
C22 C21 Ti1 73.61(11) . . ?
C26 C21 Ti1 115.20(12) . . ?
C23 C22 C21 108.28(19) . . ?
C23 C22 Ti1 73.93(12) . . ?
C21 C22 Ti1 70.84(11) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Ti1 C22 H22 121.1 . . ?
C22 C23 C24 108.44(18) . . ?
C22 C23 Ti1 71.67(11) . . ?
C24 C23 Ti1 71.81(11) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Ti1 C23 H23 122.4 . . ?
C23 C24 C25 108.03(19) . . ?
C23 C24 Ti1 73.77(12) . . ?
C25 C24 Ti1 71.15(11) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Ti1 C24 H24 120.8 . . ?
C24 C25 C21 108.27(18) . . ?
C24 C25 Ti1 73.71(11) . . ?
C21 C25 Ti1 71.99(11) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Ti1 C25 H25 120.2 . . ?
C21 C26 C27 106.72(16) . . ?
C21 C26 C34 109.54(16) . . ?
C27 C26 C34 113.66(16) . . ?
C21 C26 C41 108.30(15) . . ?
C27 C26 C41 111.63(16) . . ?
C34 C26 C41 106.89(16) . . ?
C32 C27 C28 116.99(19) . . ?
C32 C27 C26 122.76(18) . . ?
C28 C27 C26 119.95(18) . . ?
C29 C28 C27 121.27(19) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 117.18(19) . . ?
C31 C30 C33 120.9(2) . . ?
C29 C30 C33 122.0(2) . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 121.48(19) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.44(19) . . ?
C35 C34 C26 123.72(19) . . ?
C39 C34 C26 118.84(18) . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 117.4(2) . . ?
C36 C37 C40 121.4(2) . . ?
C38 C37 C40 121.2(2) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 121.5(2) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 N1 120.13(18) . . ?
N2 C41 C26 124.79(18) . . ?
N1 C41 C26 115.07(17) . . ?
N1 C42 C47 115.83(17) . . ?
N1 C42 C43 114.30(17) . . ?
C47 C42 C43 111.73(18) . . ?
N1 C42 H42 104.5 . . ?
C47 C42 H42 104.5 . . ?
C43 C42 H42 104.5 . . ?
C44 C43 C42 109.91(19) . . ?
C44 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C43 110.8(2) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.0(2) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 112.0(2) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C42 C47 C46 109.88(19) . . ?
C42 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C42 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N2 C48 C53 108.79(18) . . ?
N2 C48 C49 108.98(18) . . ?
C53 C48 C49 108.73(19) . . ?
N2 C48 H48 110.1 . . ?
C53 C48 H48 110.1 . . ?
C49 C48 H48 110.1 . . ?
C50 C49 C48 111.2(2) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 111.2(2) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.0(2) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.4(2) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 111.1(2) . . ?
C48 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C48 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N3 Ti2 C54 121.62(7) . . ?
N3 Ti2 C55 90.49(7) . . ?
C54 Ti2 C55 37.40(8) . . ?
N3 Ti2 C58 148.33(7) . . ?
C54 Ti2 C58 37.01(8) . . ?
C55 Ti2 C58 59.22(8) . . ?
N3 Ti2 C74 74.01(7) . . ?
C54 Ti2 C74 152.32(8) . . ?
C55 Ti2 C74 164.17(8) . . ?
C58 Ti2 C74 136.60(8) . . ?
N3 Ti2 C75 98.74(7) . . ?
C54 Ti2 C75 116.76(8) . . ?
C55 Ti2 C75 149.62(7) . . ?
C58 Ti2 C75 112.11(8) . . ?
C74 Ti2 C75 35.59(7) . . ?
N3 Ti2 C78 89.91(7) . . ?
C54 Ti2 C78 147.74(8) . . ?
C55 Ti2 C78 150.86(7) . . ?
C58 Ti2 C78 111.79(8) . . ?
C74 Ti2 C78 35.66(7) . . ?
C75 Ti2 C78 58.63(7) . . ?
N3 Ti2 C76 131.55(7) . . ?
C54 Ti2 C76 99.10(8) . . ?
C55 Ti2 C76 135.68(8) . . ?
C58 Ti2 C76 80.12(8) . . ?
C74 Ti2 C76 58.66(8) . . ?
C75 Ti2 C76 34.92(8) . . ?
C78 Ti2 C76 57.91(8) . . ?
N3 Ti2 C77 124.44(7) . . ?
C54 Ti2 C77 113.71(8) . . ?
C55 Ti2 C77 136.47(8) . . ?
C58 Ti2 C77 80.27(8) . . ?
C74 Ti2 C77 58.40(7) . . ?
C75 Ti2 C77 57.85(7) . . ?
C78 Ti2 C77 34.56(8) . . ?
C76 Ti2 C77 34.46(8) . . ?
N3 Ti2 C57 122.76(7) . . ?
C54 Ti2 C57 59.58(7) . . ?
C55 Ti2 C57 56.94(7) . . ?
C58 Ti2 C57 34.19(8) . . ?
C74 Ti2 C57 134.66(7) . . ?
C75 Ti2 C57 133.96(8) . . ?
C78 Ti2 C57 99.20(7) . . ?
C76 Ti2 C57 99.21(8) . . ?
C77 Ti2 C57 80.88(8) . . ?
N3 Ti2 C56 93.15(7) . . ?
C54 Ti2 C56 59.68(7) . . ?
C55 Ti2 C56 34.11(7) . . ?
C58 Ti2 C56 56.94(8) . . ?
C74 Ti2 C56 147.08(7) . . ?
C75 Ti2 C56 167.12(8) . . ?
C78 Ti2 C56 116.79(7) . . ?
C76 Ti2 C56 132.23(8) . . ?
C77 Ti2 C56 110.99(8) . . ?
C57 Ti2 C56 33.16(8) . . ?
N3 Ti2 C59 112.30(7) . . ?
C54 Ti2 C59 35.77(7) . . ?
C55 Ti2 C59 63.06(7) . . ?
C58 Ti2 C59 64.38(7) . . ?
C74 Ti2 C59 119.53(7) . . ?
C75 Ti2 C59 86.72(7) . . ?
C78 Ti2 C59 141.93(8) . . ?
C76 Ti2 C59 84.88(7) . . ?
C77 Ti2 C59 115.09(8) . . ?
C57 Ti2 C59 94.12(7) . . ?
C56 Ti2 C59 93.36(7) . . ?
C94 N3 C95 112.58(17) . . ?
C94 N3 Ti2 125.30(14) . . ?
C95 N3 Ti2 122.09(12) . . ?
C94 N4 C101 125.6(2) . . ?
C58 C54 C55 104.96(18) . . ?
C58 C54 C59 124.15(19) . . ?
C55 C54 C59 119.18(19) . . ?
C58 C54 Ti2 76.48(11) . . ?
C55 C54 Ti2 75.71(11) . . ?
C59 C54 Ti2 82.77(11) . . ?
C56 C55 C54 109.37(19) . . ?
C56 C55 Ti2 79.17(12) . . ?
C54 C55 Ti2 66.88(11) . . ?
C56 C55 H55 125.3 . . ?
C54 C55 H55 125.3 . . ?
Ti2 C55 H55 120.1 . . ?
C57 C56 C55 108.0(2) . . ?
C57 C56 Ti2 73.32(12) . . ?
C55 C56 Ti2 66.71(11) . . ?
C57 C56 H56 126.0 . . ?
C55 C56 H56 126.0 . . ?
Ti2 C56 H56 125.5 . . ?
C56 C57 C58 108.27(19) . . ?
C56 C57 Ti2 73.52(12) . . ?
C58 C57 Ti2 67.35(11) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Ti2 C57 H57 124.8 . . ?
C57 C58 C54 109.2(2) . . ?
C57 C58 Ti2 78.46(12) . . ?
C54 C58 Ti2 66.51(11) . . ?
C57 C58 H58 125.4 . . ?
C54 C58 H58 125.4 . . ?
Ti2 C58 H58 121.1 . . ?
C54 C59 C60 119.54(19) . . ?
C54 C59 C67 117.56(19) . . ?
C60 C59 C67 116.04(17) . . ?
C54 C59 Ti2 61.46(10) . . ?
C60 C59 Ti2 120.41(13) . . ?
C67 C59 Ti2 110.38(13) . . ?
C65 C60 C61 116.2(2) . . ?
C65 C60 C59 121.6(2) . . ?
C61 C60 C59 122.1(2) . . ?
C62 C61 C60 122.2(2) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 117.2(2) . . ?
C62 C63 C66 121.2(3) . . ?
C64 C63 C66 121.6(3) . . ?
C63 C64 C65 121.9(2) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C60 121.2(2) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 116.7(2) . . ?
C68 C67 C59 122.81(18) . . ?
C72 C67 C59 120.46(19) . . ?
C69 C68 C67 121.3(2) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 121.8(2) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 117.0(2) . . ?
C71 C70 C73 121.1(2) . . ?
C69 C70 C73 121.9(2) . . ?
C72 C71 C70 121.6(2) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 121.6(2) . . ?
C71 C72 H72 119.2 . . ?
C67 C72 H72 119.2 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C78 106.86(19) . . ?
C75 C74 C79 125.52(18) . . ?
C78 C74 C79 127.43(19) . . ?
C75 C74 Ti2 72.77(11) . . ?
C78 C74 Ti2 72.87(11) . . ?
C79 C74 Ti2 115.92(13) . . ?
C76 C75 C74 108.31(19) . . ?
C76 C75 Ti2 73.92(12) . . ?
C74 C75 Ti2 71.64(11) . . ?
C76 C75 H75 125.8 . . ?
C74 C75 H75 125.8 . . ?
Ti2 C75 H75 120.4 . . ?
C77 C76 C75 107.95(19) . . ?
C77 C76 Ti2 73.08(13) . . ?
C75 C76 Ti2 71.15(12) . . ?
C77 C76 H76 126.0 . . ?
C75 C76 H76 126.0 . . ?
Ti2 C76 H76 121.5 . . ?
C78 C77 C76 108.55(19) . . ?
C78 C77 Ti2 71.15(12) . . ?
C76 C77 Ti2 72.46(12) . . ?
C78 C77 H77 125.7 . . ?
C76 C77 H77 125.7 . . ?
Ti2 C77 H77 122.3 . . ?
C77 C78 C74 108.33(19) . . ?
C77 C78 Ti2 74.28(12) . . ?
C74 C78 Ti2 71.47(11) . . ?
C77 C78 H78 125.8 . . ?
C74 C78 H78 125.8 . . ?
Ti2 C78 H78 120.2 . . ?
C74 C79 C87 106.65(17) . . ?
C74 C79 C80 108.79(17) . . ?
C87 C79 C80 113.79(16) . . ?
C74 C79 C94 108.61(16) . . ?
C87 C79 C94 111.21(17) . . ?
C80 C79 C94 107.67(17) . . ?
C85 C80 C81 116.76(19) . . ?
C85 C80 C79 124.15(18) . . ?
C81 C80 C79 119.07(18) . . ?
C82 C81 C80 122.0(2) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C81 C82 C83 121.0(2) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 117.4(2) . . ?
C84 C83 C86 120.9(2) . . ?
C82 C83 C86 121.7(2) . . ?
C83 C84 C85 121.3(2) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C80 C85 C84 121.4(2) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 117.3(2) . . ?
C88 C87 C79 123.2(2) . . ?
C92 C87 C79 119.24(19) . . ?
C87 C88 C89 121.2(2) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C90 C89 C88 121.5(2) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C89 C90 C91 117.3(2) . . ?
C89 C90 C93 121.6(3) . . ?
C91 C90 C93 121.1(2) . . ?
C92 C91 C90 121.4(2) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C91 C92 C87 121.2(2) . . ?
C91 C92 H92 119.4 . . ?
C87 C92 H92 119.4 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N4 C94 N3 120.27(19) . . ?
N4 C94 C79 124.97(18) . . ?
N3 C94 C79 114.76(18) . . ?
N3 C95 C100 115.93(17) . . ?
N3 C95 C96 115.31(17) . . ?
C100 C95 C96 111.52(19) . . ?
N3 C95 H95 104.1 . . ?
C100 C95 H95 104.1 . . ?
C96 C95 H95 104.1 . . ?
C97 C96 C95 109.52(18) . . ?
C97 C96 H96A 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C97 C96 H96B 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
C98 C97 C96 111.38(19) . . ?
C98 C97 H97A 109.4 . . ?
C96 C97 H97A 109.4 . . ?
C98 C97 H97B 109.4 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C97 C98 C99 110.97(19) . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98B 109.4 . . ?
C99 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C98 C99 C100 111.29(18) . . ?
C98 C99 H99A 109.4 . . ?
C100 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C100 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C95 C100 C99 109.58(18) . . ?
C95 C100 H10A 109.8 . . ?
C99 C100 H10A 109.8 . . ?
C95 C100 H10B 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.2 . . ?
N4 C101 C106 110.3(2) . . ?
N4 C101 C102 107.5(2) . . ?
C106 C101 C102 108.2(2) . . ?
N4 C101 H101 110.3 . . ?
C106 C101 H101 110.3 . . ?
C102 C101 H101 110.3 . . ?
C101 C102 C103 112.0(2) . . ?
C101 C102 H10C 109.2 . . ?
C103 C102 H10C 109.2 . . ?
C101 C102 H10D 109.2 . . ?
C103 C102 H10D 109.2 . . ?
H10C C102 H10D 107.9 . . ?
C104 C103 C102 111.2(3) . . ?
C104 C103 H10E 109.4 . . ?
C102 C103 H10E 109.4 . . ?
C104 C103 H10F 109.4 . . ?
C102 C103 H10F 109.4 . . ?
H10E C103 H10F 108.0 . . ?
C105 C104 C103 110.9(2) . . ?
C105 C104 H10G 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C105 C104 H10H 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.1 . . ?
C104 C105 C106 111.7(3) . . ?
C104 C105 H10I 109.3 . . ?
C106 C105 H10I 109.3 . . ?
C104 C105 H10J 109.3 . . ?
C106 C105 H10J 109.3 . . ?
H10I C105 H10J 107.9 . . ?
C101 C106 C105 110.9(2) . . ?
C101 C106 H10K 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C101 C106 H10L 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C113 123.3(7) . . ?
C112 C107 C113 116.7(7) . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C107 C113 H11O 109.5 . . ?
C107 C113 H11P 109.5 . . ?
H11O C113 H11P 109.5 . . ?
C107 C113 H11Q 109.5 . . ?
H11O C113 H11Q 109.5 . . ?
H11P C113 H11Q 109.5 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C114 C115 C116 126.5(11) . . ?
C114 C115 H11D 105.7 . . ?
C116 C115 H11D 105.7 . . ?
C114 C115 H11E 105.7 . . ?
C116 C115 H11E 105.7 . . ?
H11D C115 H11E 106.1 . . ?
C117 C116 C115 120.6(11) . . ?
C117 C116 H11F 107.2 . . ?
C115 C116 H11F 107.2 . . ?
C117 C116 H11G 107.2 . . ?
C115 C116 H11G 107.2 . . ?
H11F C116 H11G 106.8 . . ?
C116 C117 C118 109.4(10) . . ?
C116 C117 H11H 109.8 . . ?
C118 C117 H11H 109.8 . . ?
C116 C117 H11I 109.8 . . ?
C118 C117 H11I 109.8 . . ?
H11H C117 H11I 108.2 . . ?
C119 C118 C117 106.8(8) . . ?
C119 C118 H11J 110.4 . . ?
C117 C118 H11J 110.4 . . ?
C119 C118 H11K 110.4 . . ?
C117 C118 H11K 110.4 . . ?
H11J C118 H11K 108.6 . . ?
C118 C119 H11L 109.5 . . ?
C118 C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C126 131.4(9) . . ?
C125 C120 C126 108.6(9) . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C120 120.0 . . ?
C124 C125 H125 120.0 . . ?
C120 C125 H125 120.0 . . ?
C120 C126 H12H 109.5 . . ?
C120 C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C120 C126 H12J 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C128 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C129 C128 C127 111.0(12) . . ?
C129 C128 H12D 109.4 . . ?
C127 C128 H12D 109.4 . . ?
C129 C128 H12E 109.4 . . ?
C127 C128 H12E 109.4 . . ?
H12D C128 H12E 108.0 . . ?
C128 C129 C130 117.2(6) . . ?
C128 C129 H12F 108.0 . . ?
C130 C129 H12F 108.0 . . ?
C128 C129 H12G 108.0 . . ?
C130 C129 H12G 108.0 . . ?
H12F C129 H12G 107.2 . . ?
C129 C130 C131 117.3(7) . . ?
C129 C130 H13D 108.0 . . ?
C131 C130 H13D 108.0 . . ?
C129 C130 H13E 108.0 . . ?
C131 C130 H13E 108.0 . . ?
H13D C130 H13E 107.2 . . ?
C132 C131 C130 111.2(7) . . ?
C132 C131 H13F 109.4 . . ?
C130 C131 H13F 109.4 . . ?
C132 C131 H13G 109.4 . . ?
C130 C131 H13G 109.4 . . ?
H13F C131 H13G 108.0 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 2.0595(17) . ?
Ti1 C1 2.1783(19) . ?
Ti1 C5 2.2823(19) . ?
Ti1 C21 2.3169(19) . ?
Ti1 C2 2.323(2) . ?
Ti1 C25 2.3238(19) . ?
Ti1 C22 2.353(2) . ?
Ti1 C24 2.357(2) . ?
Ti1 C23 2.3819(19) . ?
Ti1 C4 2.438(2) . ?
Ti1 C3 2.4602(19) . ?
Ti1 C6 2.469(2) . ?
N1 C41 1.412(3) . ?
N1 C42 1.505(3) . ?
N2 C41 1.282(3) . ?
N2 C48 1.456(3) . ?
C1 C6 1.436(3) . ?
C1 C2 1.440(3) . ?
C1 C5 1.443(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.491(3) . ?
C6 C7 1.506(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C13 1.512(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(3) . ?
C14 C19 1.404(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C20 1.511(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.414(3) . ?
C21 C22 1.426(3) . ?
C21 C26 1.521(3) . ?
C22 C23 1.401(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.547(3) . ?
C26 C34 1.556(3) . ?
C26 C41 1.567(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.402(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 C33 1.506(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.390(3) . ?
C34 C39 1.394(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C40 1.506(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C47 1.530(3) . ?
C42 C43 1.531(3) . ?
C42 H42 1.0000 . ?
C43 C44 1.528(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.523(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.525(3) . ?
C48 C49 1.535(3) . ?
C48 H48 1.0000 . ?
C49 C50 1.533(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.528(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Ti2 N3 2.0629(18) . ?
Ti2 C54 2.1816(19) . ?
Ti2 C55 2.299(2) . ?
Ti2 C58 2.313(2) . ?
Ti2 C74 2.3183(19) . ?
Ti2 C75 2.333(2) . ?
Ti2 C78 2.337(2) . ?
Ti2 C76 2.369(2) . ?
Ti2 C77 2.377(2) . ?
Ti2 C57 2.455(2) . ?
Ti2 C56 2.458(2) . ?
Ti2 C59 2.464(2) . ?
N3 C94 1.413(3) . ?
N3 C95 1.501(3) . ?
N4 C94 1.270(3) . ?
N4 C101 1.464(3) . ?
C54 C58 1.432(3) . ?
C54 C55 1.441(3) . ?
C54 C59 1.451(3) . ?
C55 C56 1.403(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.408(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.491(3) . ?
C59 C67 1.504(3) . ?
C60 C65 1.399(3) . ?
C60 C61 1.404(3) . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C66 1.516(4) . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.398(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(3) . ?
C70 C73 1.508(3) . ?
C71 C72 1.384(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.422(3) . ?
C74 C78 1.425(3) . ?
C74 C79 1.516(3) . ?
C75 C76 1.411(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.406(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C87 1.545(3) . ?
C79 C80 1.553(3) . ?
C79 C94 1.565(3) . ?
C80 C85 1.393(3) . ?
C80 C81 1.394(3) . ?
C81 C82 1.382(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(3) . ?
C83 C86 1.508(3) . ?
C84 C85 1.394(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.383(3) . ?
C87 C92 1.404(3) . ?
C88 C89 1.395(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.387(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(4) . ?
C90 C93 1.513(3) . ?
C91 C92 1.386(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 C100 1.527(3) . ?
C95 C96 1.537(3) . ?
C95 H95 1.0000 . ?
C96 C97 1.528(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.526(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.529(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.532(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C106 1.523(4) . ?
C101 C102 1.527(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.529(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.516(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.497(5) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.540(4) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 C113 1.537(17) . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 H11O 0.9800 . ?
C113 H11P 0.9800 . ?
C113 H11Q 0.9800 . ?
C114 C115 1.374(14) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.405(14) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.329(13) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 C118 1.730(13) . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C118 C119 1.502(13) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C120 C126 1.687(15) . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C127 C128 1.458(18) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 C129 1.407(14) . ?
C128 H12D 0.9900 . ?
C128 H12E 0.9900 . ?
C129 C130 1.514(14) . ?
C129 H12F 0.9900 . ?
C129 H12G 0.9900 . ?
C130 C131 1.561(14) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C131 C132 1.458(10) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 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
C6 C1 C2 C3 -139.9(2) . . . . ?
C5 C1 C2 C3 3.3(2) . . . . ?
Ti1 C1 C2 C3 -67.13(14) . . . . ?
C6 C1 C2 Ti1 -72.75(18) . . . . ?
C5 C1 C2 Ti1 70.44(13) . . . . ?
C1 C2 C3 C4 -2.2(2) . . . . ?
Ti1 C2 C3 C4 -61.40(14) . . . . ?
C1 C2 C3 Ti1 59.21(13) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
Ti1 C3 C4 C5 -58.28(14) . . . . ?
C2 C3 C4 Ti1 58.38(14) . . . . ?
C3 C4 C5 C1 2.0(2) . . . . ?
Ti1 C4 C5 C1 -60.98(13) . . . . ?
C3 C4 C5 Ti1 62.99(14) . . . . ?
C6 C1 C5 C4 141.63(18) . . . . ?
C2 C1 C5 C4 -3.2(2) . . . . ?
Ti1 C1 C5 C4 68.51(14) . . . . ?
C6 C1 C5 Ti1 73.11(16) . . . . ?
C2 C1 C5 Ti1 -71.76(13) . . . . ?
C2 C1 C6 C14 -41.8(3) . . . . ?
C5 C1 C6 C14 -179.81(17) . . . . ?
Ti1 C1 C6 C14 -111.26(17) . . . . ?
C2 C1 C6 C7 169.24(18) . . . . ?
C5 C1 C6 C7 31.3(3) . . . . ?
Ti1 C1 C6 C7 99.81(16) . . . . ?
C2 C1 C6 Ti1 69.44(18) . . . . ?
C5 C1 C6 Ti1 -68.55(16) . . . . ?
C1 C6 C7 C8 52.2(3) . . . . ?
C14 C6 C7 C8 -98.3(2) . . . . ?
Ti1 C6 C7 C8 119.48(17) . . . . ?
C1 C6 C7 C12 -127.7(2) . . . . ?
C14 C6 C7 C12 81.8(2) . . . . ?
Ti1 C6 C7 C12 -60.5(2) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C9 -178.36(19) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C13 179.7(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C13 C10 C11 C12 -178.9(2) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C6 C7 C12 C11 179.27(19) . . . . ?
C1 C6 C14 C15 160.58(19) . . . . ?
C7 C6 C14 C15 -50.1(3) . . . . ?
Ti1 C6 C14 C15 87.8(2) . . . . ?
C1 C6 C14 C19 -21.5(3) . . . . ?
C7 C6 C14 C19 127.8(2) . . . . ?
Ti1 C6 C14 C19 -94.3(2) . . . . ?
C19 C14 C15 C16 2.6(3) . . . . ?
C6 C14 C15 C16 -179.43(19) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C15 C16 C17 C20 177.3(2) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C20 C17 C18 C19 -177.3(2) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C15 C14 C19 C18 -2.6(3) . . . . ?
C6 C14 C19 C18 179.4(2) . . . . ?
C25 C21 C22 C23 0.4(2) . . . . ?
C26 C21 C22 C23 -174.45(18) . . . . ?
Ti1 C21 C22 C23 -64.95(14) . . . . ?
C25 C21 C22 Ti1 65.35(13) . . . . ?
C26 C21 C22 Ti1 -109.50(19) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
Ti1 C22 C23 C24 -62.80(14) . . . . ?
C21 C22 C23 Ti1 62.94(13) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
Ti1 C23 C24 C25 -63.35(14) . . . . ?
C22 C23 C24 Ti1 62.71(14) . . . . ?
C23 C24 C25 C21 0.9(2) . . . . ?
Ti1 C24 C25 C21 -64.17(13) . . . . ?
C23 C24 C25 Ti1 65.06(14) . . . . ?
C22 C21 C25 C24 -0.8(2) . . . . ?
C26 C21 C25 C24 174.18(17) . . . . ?
Ti1 C21 C25 C24 65.29(14) . . . . ?
C22 C21 C25 Ti1 -66.09(13) . . . . ?
C26 C21 C25 Ti1 108.89(18) . . . . ?
C25 C21 C26 C27 22.4(2) . . . . ?
C22 C21 C26 C27 -163.62(18) . . . . ?
Ti1 C21 C26 C27 108.29(15) . . . . ?
C25 C21 C26 C34 145.87(19) . . . . ?
C22 C21 C26 C34 -40.2(3) . . . . ?
Ti1 C21 C26 C34 -128.26(14) . . . . ?
C25 C21 C26 C41 -97.9(2) . . . . ?
C22 C21 C26 C41 76.1(2) . . . . ?
Ti1 C21 C26 C41 -12.03(19) . . . . ?
C21 C26 C27 C32 -117.0(2) . . . . ?
C34 C26 C27 C32 122.1(2) . . . . ?
C41 C26 C27 C32 1.1(3) . . . . ?
C21 C26 C27 C28 56.4(2) . . . . ?
C34 C26 C27 C28 -64.4(2) . . . . ?
C41 C26 C27 C28 174.60(17) . . . . ?
C32 C27 C28 C29 -1.5(3) . . . . ?
C26 C27 C28 C29 -175.34(19) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C28 C29 C30 C33 -179.2(2) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C33 C30 C31 C32 179.1(2) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C28 C27 C32 C31 1.4(3) . . . . ?
C26 C27 C32 C31 175.01(19) . . . . ?
C21 C26 C34 C35 -109.2(2) . . . . ?
C27 C26 C34 C35 10.0(3) . . . . ?
C41 C26 C34 C35 133.6(2) . . . . ?
C21 C26 C34 C39 70.9(2) . . . . ?
C27 C26 C34 C39 -169.80(19) . . . . ?
C41 C26 C34 C39 -46.2(2) . . . . ?
C39 C34 C35 C36 -1.3(3) . . . . ?
C26 C34 C35 C36 178.9(2) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C35 C36 C37 C40 -180.0(2) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C40 C37 C38 C39 -179.6(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C35 C34 C39 C38 1.7(3) . . . . ?
C26 C34 C39 C38 -178.5(2) . . . . ?
C48 N2 C41 N1 -176.19(19) . . . . ?
C48 N2 C41 C26 2.6(3) . . . . ?
C42 N1 C41 N2 12.2(3) . . . . ?
Ti1 N1 C41 N2 -167.21(15) . . . . ?
C42 N1 C41 C26 -166.63(16) . . . . ?
Ti1 N1 C41 C26 13.9(2) . . . . ?
C21 C26 C41 N2 -178.29(19) . . . . ?
C27 C26 C41 N2 64.5(3) . . . . ?
C34 C26 C41 N2 -60.4(2) . . . . ?
C21 C26 C41 N1 0.5(2) . . . . ?
C27 C26 C41 N1 -116.69(18) . . . . ?
C34 C26 C41 N1 118.46(18) . . . . ?
C41 N1 C42 C47 -71.2(2) . . . . ?
Ti1 N1 C42 C47 108.28(18) . . . . ?
C41 N1 C42 C43 60.9(2) . . . . ?
Ti1 N1 C42 C43 -119.66(16) . . . . ?
N1 C42 C43 C44 168.19(18) . . . . ?
C47 C42 C43 C44 -57.8(2) . . . . ?
C42 C43 C44 C45 57.4(3) . . . . ?
C43 C44 C45 C46 -56.4(3) . . . . ?
C44 C45 C46 C47 55.4(3) . . . . ?
N1 C42 C47 C46 -170.65(18) . . . . ?
C43 C42 C47 C46 56.1(2) . . . . ?
C45 C46 C47 C42 -54.6(3) . . . . ?
C41 N2 C48 C53 109.5(2) . . . . ?
C41 N2 C48 C49 -132.1(2) . . . . ?
N2 C48 C49 C50 -175.9(2) . . . . ?
C53 C48 C49 C50 -57.5(3) . . . . ?
C48 C49 C50 C51 57.0(3) . . . . ?
C49 C50 C51 C52 -55.1(3) . . . . ?
C50 C51 C52 C53 55.3(3) . . . . ?
N2 C48 C53 C52 176.10(19) . . . . ?
C49 C48 C53 C52 57.5(3) . . . . ?
C51 C52 C53 C48 -57.3(3) . . . . ?
C58 C54 C55 C56 3.0(2) . . . . ?
C59 C54 C55 C56 -141.58(19) . . . . ?
Ti2 C54 C55 C56 -68.50(15) . . . . ?
C58 C54 C55 Ti2 71.47(13) . . . . ?
C59 C54 C55 Ti2 -73.09(16) . . . . ?
C54 C55 C56 C57 -1.4(2) . . . . ?
Ti2 C55 C56 C57 -62.04(15) . . . . ?
C54 C55 C56 Ti2 60.60(13) . . . . ?
C55 C56 C57 C58 -0.7(2) . . . . ?
Ti2 C56 C57 C58 -58.62(14) . . . . ?
C55 C56 C57 Ti2 57.88(14) . . . . ?
C56 C57 C58 C54 2.7(2) . . . . ?
Ti2 C57 C58 C54 -59.85(14) . . . . ?
C56 C57 C58 Ti2 62.51(15) . . . . ?
C55 C54 C58 C57 -3.4(2) . . . . ?
C59 C54 C58 C57 138.9(2) . . . . ?
Ti2 C54 C58 C57 67.49(15) . . . . ?
C55 C54 C58 Ti2 -70.92(13) . . . . ?
C59 C54 C58 Ti2 71.36(18) . . . . ?
C58 C54 C59 C60 42.5(3) . . . . ?
C55 C54 C59 C60 179.90(17) . . . . ?
Ti2 C54 C59 C60 110.73(17) . . . . ?
C58 C54 C59 C67 -167.63(19) . . . . ?
C55 C54 C59 C67 -30.2(3) . . . . ?
Ti2 C54 C59 C67 -99.40(17) . . . . ?
C58 C54 C59 Ti2 -68.23(18) . . . . ?
C55 C54 C59 Ti2 69.16(16) . . . . ?
C54 C59 C60 C65 -166.12(19) . . . . ?
C67 C59 C60 C65 43.6(3) . . . . ?
Ti2 C59 C60 C65 -93.8(2) . . . . ?
C54 C59 C60 C61 15.8(3) . . . . ?
C67 C59 C60 C61 -134.5(2) . . . . ?
Ti2 C59 C60 C61 88.1(2) . . . . ?
C65 C60 C61 C62 2.3(3) . . . . ?
C59 C60 C61 C62 -179.6(2) . . . . ?
C60 C61 C62 C63 -1.4(4) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C61 C62 C63 C66 179.8(3) . . . . ?
C62 C63 C64 C65 1.3(4) . . . . ?
C66 C63 C64 C65 -178.9(3) . . . . ?
C63 C64 C65 C60 -0.4(4) . . . . ?
C61 C60 C65 C64 -1.4(3) . . . . ?
C59 C60 C65 C64 -179.6(2) . . . . ?
C54 C59 C67 C68 127.5(2) . . . . ?
C60 C59 C67 C68 -81.6(2) . . . . ?
Ti2 C59 C67 C68 59.9(2) . . . . ?
C54 C59 C67 C72 -52.9(3) . . . . ?
C60 C59 C67 C72 98.1(2) . . . . ?
Ti2 C59 C67 C72 -120.47(18) . . . . ?
C72 C67 C68 C69 -0.8(3) . . . . ?
C59 C67 C68 C69 178.91(19) . . . . ?
C67 C68 C69 C70 1.0(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C68 C69 C70 C73 179.0(2) . . . . ?
C69 C70 C71 C72 -0.4(3) . . . . ?
C73 C70 C71 C72 -179.8(2) . . . . ?
C70 C71 C72 C67 0.6(3) . . . . ?
C68 C67 C72 C71 0.0(3) . . . . ?
C59 C67 C72 C71 -179.7(2) . . . . ?
C78 C74 C75 C76 0.1(2) . . . . ?
C79 C74 C75 C76 -175.28(18) . . . . ?
Ti2 C74 C75 C76 -65.34(14) . . . . ?
C78 C74 C75 Ti2 65.41(14) . . . . ?
C79 C74 C75 Ti2 -109.94(19) . . . . ?
C74 C75 C76 C77 -0.4(2) . . . . ?
Ti2 C75 C76 C77 -64.29(15) . . . . ?
C74 C75 C76 Ti2 63.86(14) . . . . ?
C75 C76 C77 C78 0.6(2) . . . . ?
Ti2 C76 C77 C78 -62.39(15) . . . . ?
C75 C76 C77 Ti2 63.04(15) . . . . ?
C76 C77 C78 C74 -0.6(2) . . . . ?
Ti2 C77 C78 C74 -63.83(14) . . . . ?
C76 C77 C78 Ti2 63.22(15) . . . . ?
C75 C74 C78 C77 0.3(2) . . . . ?
C79 C74 C78 C77 175.56(19) . . . . ?
Ti2 C74 C78 C77 65.67(15) . . . . ?
C75 C74 C78 Ti2 -65.34(14) . . . . ?
C79 C74 C78 Ti2 109.9(2) . . . . ?
C75 C74 C79 C87 -23.6(3) . . . . ?
C78 C74 C79 C87 162.01(19) . . . . ?
Ti2 C74 C79 C87 -110.29(15) . . . . ?
C75 C74 C79 C80 -146.73(19) . . . . ?
C78 C74 C79 C80 38.9(3) . . . . ?
Ti2 C74 C79 C80 126.58(14) . . . . ?
C75 C74 C79 C94 96.3(2) . . . . ?
C78 C74 C79 C94 -78.0(2) . . . . ?
Ti2 C74 C79 C94 9.7(2) . . . . ?
C74 C79 C80 C85 107.9(2) . . . . ?
C87 C79 C80 C85 -10.8(3) . . . . ?
C94 C79 C80 C85 -134.5(2) . . . . ?
C74 C79 C80 C81 -70.7(3) . . . . ?
C87 C79 C80 C81 170.6(2) . . . . ?
C94 C79 C80 C81 46.8(3) . . . . ?
C85 C80 C81 C82 -3.0(4) . . . . ?
C79 C80 C81 C82 175.8(2) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
C81 C82 C83 C84 1.8(4) . . . . ?
C81 C82 C83 C86 -178.6(3) . . . . ?
C82 C83 C84 C85 -2.5(4) . . . . ?
C86 C83 C84 C85 178.0(2) . . . . ?
C81 C80 C85 C84 2.3(3) . . . . ?
C79 C80 C85 C84 -176.4(2) . . . . ?
C83 C84 C85 C80 0.4(4) . . . . ?
C74 C79 C87 C88 115.7(2) . . . . ?
C80 C79 C87 C88 -124.4(2) . . . . ?
C94 C79 C87 C88 -2.6(3) . . . . ?
C74 C79 C87 C92 -58.5(2) . . . . ?
C80 C79 C87 C92 61.5(3) . . . . ?
C94 C79 C87 C92 -176.72(18) . . . . ?
C92 C87 C88 C89 -2.5(3) . . . . ?
C79 C87 C88 C89 -176.8(2) . . . . ?
C87 C88 C89 C90 0.4(3) . . . . ?
C88 C89 C90 C91 1.7(3) . . . . ?
C88 C89 C90 C93 -177.7(2) . . . . ?
C89 C90 C91 C92 -1.7(3) . . . . ?
C93 C90 C91 C92 177.8(2) . . . . ?
C90 C91 C92 C87 -0.4(3) . . . . ?
C88 C87 C92 C91 2.5(3) . . . . ?
C79 C87 C92 C91 177.00(19) . . . . ?
C101 N4 C94 N3 172.8(2) . . . . ?
C101 N4 C94 C79 -7.0(4) . . . . ?
C95 N3 C94 N4 -9.6(3) . . . . ?
Ti2 N3 C94 N4 172.36(16) . . . . ?
C95 N3 C94 C79 170.22(16) . . . . ?
Ti2 N3 C94 C79 -7.9(2) . . . . ?
C74 C79 C94 N4 177.5(2) . . . . ?
C87 C79 C94 N4 -65.4(3) . . . . ?
C80 C79 C94 N4 59.9(3) . . . . ?
C74 C79 C94 N3 -2.2(2) . . . . ?
C87 C79 C94 N3 114.82(19) . . . . ?
C80 C79 C94 N3 -119.88(18) . . . . ?
C94 N3 C95 C100 72.9(2) . . . . ?
Ti2 N3 C95 C100 -108.97(18) . . . . ?
C94 N3 C95 C96 -60.1(2) . . . . ?
Ti2 N3 C95 C96 118.09(17) . . . . ?
N3 C95 C96 C97 -167.22(18) . . . . ?
C100 C95 C96 C97 57.8(2) . . . . ?
C95 C96 C97 C98 -56.5(3) . . . . ?
C96 C97 C98 C99 56.2(3) . . . . ?
C97 C98 C99 C100 -56.1(3) . . . . ?
N3 C95 C100 C99 167.52(17) . . . . ?
C96 C95 C100 C99 -57.8(2) . . . . ?
C98 C99 C100 C95 56.5(3) . . . . ?
C94 N4 C101 C106 131.9(2) . . . . ?
C94 N4 C101 C102 -110.3(3) . . . . ?
N4 C101 C102 C103 -176.7(3) . . . . ?
C106 C101 C102 C103 -57.6(3) . . . . ?
C101 C102 C103 C104 56.6(4) . . . . ?
C102 C103 C104 C105 -54.3(3) . . . . ?
C103 C104 C105 C106 55.1(3) . . . . ?
N4 C101 C106 C105 174.8(2) . . . . ?
C102 C101 C106 C105 57.5(3) . . . . ?
C104 C105 C106 C101 -57.9(3) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C113 C107 C108 C109 -178.5(9) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C113 C107 C112 C111 178.6(8) . . . . ?
C114 C115 C116 C117 -41.6(19) . . . . ?
C115 C116 C117 C118 -176.2(10) . . . . ?
C116 C117 C118 C119 -170.4(8) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
C126 C120 C121 C122 178.5(9) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C121 C120 C125 C124 0.0 . . . . ?
C126 C120 C125 C124 -178.8(7) . . . . ?
C127 C128 C129 C130 -172.6(9) . . . . ?
C128 C129 C130 C131 -178.5(7) . . . . ?
C129 C130 C131 C132 65.7(10) . . . . ?
