#------------------------------------------------------------------------------
#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717919.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_7717919
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(C33H40N2)(C27H32N2)
_chemical_formula_sum            'C60 H72 N4 Ti'
_chemical_formula_weight         897.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.351(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1533(8)
_cell_length_b                   17.6468(9)
_cell_length_c                   17.4463(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      2.57
_cell_volume                     4875.9(4)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            235881
_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         32.032
_diffrn_reflns_theta_min         1.658
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         16960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15014
_reflns_number_total             16960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           4c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717919
_shelx_shelxl_version_number     2019/3
_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   0.981
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.40832(2) 0.53376(2) 0.27369(2) 0.00978(4) Uani 1 1 d . . . . .
N1 N 0.50175(5) 0.58387(5) 0.22581(5) 0.01045(14) Uani 1 1 d . . . . .
N2 N 0.63798(5) 0.63048(5) 0.23119(5) 0.01283(15) Uani 1 1 d . . . . .
N3 N 0.33226(5) 0.49400(5) 0.17316(5) 0.01158(15) Uani 1 1 d . . . . .
N4 N 0.20752(6) 0.46572(5) 0.08726(5) 0.01508(16) Uani 1 1 d . . . . .
C1 C 0.54066(6) 0.47653(6) 0.32998(6) 0.01235(17) Uani 1 1 d . . . . .
C2 C 0.49230(6) 0.42134(6) 0.28151(6) 0.01458(18) Uani 1 1 d . . . . .
H2 H 0.505594 0.400153 0.235356 0.017 Uiso 1 1 calc R U . . .
C3 C 0.42093(7) 0.40328(6) 0.31366(7) 0.0175(2) Uani 1 1 d . . . . .
H3 H 0.377589 0.368386 0.292651 0.021 Uiso 1 1 calc R U . . .
C4 C 0.42559(6) 0.44619(7) 0.38226(7) 0.0182(2) Uani 1 1 d . . . . .
H4 H 0.385850 0.445241 0.415793 0.022 Uiso 1 1 calc R U . . .
C5 C 0.49972(6) 0.49115(6) 0.39286(6) 0.01556(18) Uani 1 1 d . . . . .
H5 H 0.518545 0.525140 0.434896 0.019 Uiso 1 1 calc R U . . .
C6 C 0.61852(6) 0.51510(5) 0.31176(6) 0.01085(16) Uani 1 1 d . . . . .
C7 C 0.66948(6) 0.55082(6) 0.38730(6) 0.01199(16) Uani 1 1 d . . . . .
C8 C 0.63688(6) 0.61596(6) 0.41659(6) 0.01511(18) Uani 1 1 d . . . . .
H8 H 0.584262 0.635762 0.390210 0.018 Uiso 1 1 calc R U . . .
C9 C 0.67983(7) 0.65207(6) 0.48326(6) 0.01782(19) Uani 1 1 d . . . . .
H9 H 0.655975 0.695971 0.501812 0.021 Uiso 1 1 calc R U . . .
C10 C 0.75739(8) 0.62512(7) 0.52354(7) 0.0204(2) Uani 1 1 d . . . . .
C11 C 0.78971(7) 0.56024(7) 0.49510(7) 0.0206(2) Uani 1 1 d . . . . .
H11 H 0.842035 0.540279 0.521978 0.025 Uiso 1 1 calc R U . . .
C12 C 0.74695(7) 0.52387(6) 0.42798(6) 0.01590(18) Uani 1 1 d . . . . .
H12 H 0.770970 0.479965 0.409610 0.019 Uiso 1 1 calc R U . . .
C13 C 0.80458(10) 0.66582(9) 0.59469(8) 0.0359(3) Uani 1 1 d . . . . .
H13A H 0.814780 0.718397 0.581034 0.054 Uiso 1 1 calc R U . . .
H13B H 0.858695 0.640427 0.613636 0.054 Uiso 1 1 calc R U . . .
H13C H 0.770985 0.665123 0.635742 0.054 Uiso 1 1 calc R U . . .
C14 C 0.66657(6) 0.45472(5) 0.27418(6) 0.01148(16) Uani 1 1 d . . . . .
C15 C 0.69732(6) 0.38965(6) 0.31672(6) 0.01296(17) Uani 1 1 d . . . . .
H15 H 0.687097 0.383020 0.368092 0.016 Uiso 1 1 calc R U . . .
C16 C 0.74239(6) 0.33478(6) 0.28516(6) 0.01386(17) Uani 1 1 d . . . . .
H16 H 0.763826 0.292026 0.315831 0.017 Uiso 1 1 calc R U . . .
C17 C 0.75671(7) 0.34142(6) 0.20910(6) 0.01510(18) Uani 1 1 d . . . . .
C18 C 0.72161(7) 0.40334(6) 0.16500(6) 0.01598(18) Uani 1 1 d . . . . .
H18 H 0.728209 0.407887 0.112274 0.019 Uiso 1 1 calc R U . . .
C19 C 0.67680(6) 0.45898(6) 0.19681(6) 0.01365(17) Uani 1 1 d . . . . .
H19 H 0.652943 0.500366 0.165192 0.016 Uiso 1 1 calc R U . . .
C20 C 0.80850(8) 0.28323(7) 0.17643(7) 0.0224(2) Uani 1 1 d . . . . .
H20A H 0.851621 0.262617 0.218760 0.034 Uiso 1 1 calc R U . . .
H20B H 0.835931 0.307029 0.137203 0.034 Uiso 1 1 calc R U . . .
H20C H 0.771659 0.242168 0.152061 0.034 Uiso 1 1 calc R U . . .
C21 C 0.58887(6) 0.58134(5) 0.25324(6) 0.01105(16) Uani 1 1 d . . . . .
C22 C 0.72998(6) 0.62914(6) 0.25252(6) 0.01259(17) Uani 1 1 d . . . . .
H22 H 0.749113 0.581149 0.281051 0.015 Uiso 1 1 calc R U . . .
C23 C 0.76167(7) 0.69759(6) 0.30417(7) 0.01716(19) Uani 1 1 d . . . . .
H23A H 0.741686 0.744857 0.275922 0.021 Uiso 1 1 calc R U . . .
H23B H 0.738104 0.695673 0.352396 0.021 Uiso 1 1 calc R U . . .
C24 C 0.85809(7) 0.69832(7) 0.32591(7) 0.0196(2) Uani 1 1 d . . . . .
H24A H 0.876942 0.743019 0.359062 0.023 Uiso 1 1 calc R U . . .
H24B H 0.877943 0.652271 0.356459 0.023 Uiso 1 1 calc R U . . .
C25 C 0.89684(7) 0.70107(7) 0.25288(7) 0.0191(2) Uani 1 1 d . . . . .
H25A H 0.959005 0.696750 0.268258 0.023 Uiso 1 1 calc R U . . .
H25B H 0.883575 0.750426 0.226323 0.023 Uiso 1 1 calc R U . . .
C26 C 0.86300(7) 0.63685(7) 0.19623(7) 0.0189(2) Uani 1 1 d . . . . .
H26A H 0.883901 0.643818 0.147025 0.023 Uiso 1 1 calc R U . . .
H26B H 0.884969 0.587879 0.219431 0.023 Uiso 1 1 calc R U . . .
C27 C 0.76632(6) 0.63420(6) 0.17769(6) 0.01567(18) Uani 1 1 d . . . . .
H27A H 0.747489 0.589706 0.144215 0.019 Uiso 1 1 calc R U . . .
H27B H 0.744350 0.680303 0.148241 0.019 Uiso 1 1 calc R U . . .
C28 C 0.47302(6) 0.63452(5) 0.15722(6) 0.01092(16) Uani 1 1 d . . . . .
H28 H 0.410851 0.625691 0.141352 0.013 Uiso 1 1 calc R U . . .
C29 C 0.51004(6) 0.61250(6) 0.08556(6) 0.01390(17) Uani 1 1 d . . . . .
H29A H 0.570825 0.625502 0.095119 0.017 Uiso 1 1 calc R U . . .
H29B H 0.504495 0.557136 0.076867 0.017 Uiso 1 1 calc R U . . .
C30 C 0.46349(7) 0.65454(6) 0.01280(6) 0.01777(19) Uani 1 1 d . . . . .
H30A H 0.488372 0.640592 -0.032780 0.021 Uiso 1 1 calc R U . . .
H30B H 0.403357 0.639227 0.001546 0.021 Uiso 1 1 calc R U . . .
C31 C 0.46987(8) 0.74010(7) 0.02532(7) 0.0204(2) Uani 1 1 d . . . . .
H31A H 0.436694 0.766191 -0.020935 0.025 Uiso 1 1 calc R U . . .
H31B H 0.529522 0.756073 0.031034 0.025 Uiso 1 1 calc R U . . .
C32 C 0.43681(7) 0.76317(6) 0.09825(7) 0.01649(19) Uani 1 1 d . . . . .
H32A H 0.375601 0.752186 0.090124 0.020 Uiso 1 1 calc R U . . .
H32B H 0.444641 0.818390 0.106738 0.020 Uiso 1 1 calc R U . . .
C33 C 0.48303(6) 0.72052(6) 0.17106(6) 0.01341(17) Uani 1 1 d . . . . .
H33A H 0.459148 0.735141 0.217023 0.016 Uiso 1 1 calc R U . . .
H33B H 0.543666 0.734142 0.181756 0.016 Uiso 1 1 calc R U . . .
C34 C 0.27209(6) 0.59215(5) 0.25967(6) 0.01088(16) Uani 1 1 d . . . . .
C35 C 0.33033(6) 0.65107(6) 0.25418(6) 0.01168(16) Uani 1 1 d . . . . .
H35 H 0.331107 0.681301 0.209270 0.014 Uiso 1 1 calc R U . . .
C36 C 0.38689(6) 0.65725(6) 0.32657(6) 0.01386(17) Uani 1 1 d . . . . .
H36 H 0.432803 0.691700 0.338684 0.017 Uiso 1 1 calc R U . . .
C37 C 0.36319(6) 0.60317(6) 0.37790(6) 0.01481(18) Uani 1 1 d . . . . .
H37 H 0.389758 0.595461 0.430937 0.018 Uiso 1 1 calc R U . . .
C38 C 0.29295(6) 0.56246(6) 0.33651(6) 0.01337(17) Uani 1 1 d . . . . .
H38 H 0.264669 0.522169 0.356751 0.016 Uiso 1 1 calc R U . . .
C39 C 0.20337(6) 0.56160(5) 0.19500(6) 0.01105(16) Uani 1 1 d . . . . .
C40 C 0.13524(6) 0.52588(6) 0.23398(6) 0.01238(17) Uani 1 1 d . . . . .
C41 C 0.10060(6) 0.56927(6) 0.28730(6) 0.01478(18) Uani 1 1 d . . . . .
H41 H 0.120846 0.619246 0.299447 0.018 Uiso 1 1 calc R U . . .
C42 C 0.03743(7) 0.54068(6) 0.32263(7) 0.01695(19) Uani 1 1 d . . . . .
H42 H 0.015419 0.571339 0.358665 0.020 Uiso 1 1 calc R U . . .
C43 C 0.00564(7) 0.46775(6) 0.30621(7) 0.0182(2) Uani 1 1 d . . . . .
C44 C 0.04216(7) 0.42359(6) 0.25600(7) 0.0194(2) Uani 1 1 d . . . . .
H44 H 0.022658 0.373230 0.244909 0.023 Uiso 1 1 calc R U . . .
C45 C 0.10704(7) 0.45154(6) 0.22138(7) 0.01584(18) Uani 1 1 d . . . . .
H45 H 0.132212 0.419341 0.188795 0.019 Uiso 1 1 calc R U . . .
C46 C -0.06665(8) 0.43912(8) 0.34097(9) 0.0285(3) Uani 1 1 d . . . . .
H46A H -0.120119 0.456595 0.309161 0.043 Uiso 1 1 calc R U . . .
H46B H -0.061144 0.458516 0.394368 0.043 Uiso 1 1 calc R U . . .
H46C H -0.065753 0.383596 0.342011 0.043 Uiso 1 1 calc R U . . .
C47 C 0.16870(6) 0.62736(6) 0.13901(6) 0.01214(17) Uani 1 1 d . . . . .
C48 C 0.09074(6) 0.66236(6) 0.13685(6) 0.01546(18) Uani 1 1 d . . . . .
H48 H 0.054833 0.644571 0.170040 0.019 Uiso 1 1 calc R U . . .
C49 C 0.06480(7) 0.72318(6) 0.08654(7) 0.0188(2) Uani 1 1 d . . . . .
H49 H 0.011454 0.745927 0.086314 0.023 Uiso 1 1 calc R U . . .
C50 C 0.11500(7) 0.75126(6) 0.03683(6) 0.0190(2) Uani 1 1 d . . . . .
C51 C 0.19270(7) 0.71610(6) 0.03866(6) 0.01762(19) Uani 1 1 d . . . . .
H51 H 0.228577 0.734092 0.005534 0.021 Uiso 1 1 calc R U . . .
C52 C 0.21853(6) 0.65521(6) 0.08808(6) 0.01431(18) Uani 1 1 d . . . . .
H52 H 0.271350 0.631867 0.087285 0.017 Uiso 1 1 calc R U . . .
C53 C 0.08628(10) 0.81611(8) -0.01839(8) 0.0298(3) Uani 1 1 d . . . . .
H53A H 0.075802 0.797538 -0.072380 0.045 Uiso 1 1 calc R U . . .
H53B H 0.130217 0.855184 -0.011727 0.045 Uiso 1 1 calc R U . . .
H53C H 0.034153 0.837708 -0.006936 0.045 Uiso 1 1 calc R U . . .
C54 C 0.24517(6) 0.50270(5) 0.14723(6) 0.01163(16) Uani 1 1 d . . . . .
C55 C 0.12092(7) 0.47549(6) 0.04483(6) 0.01669(19) Uani 1 1 d . . . . .
H55 H 0.087873 0.506759 0.076019 0.020 Uiso 1 1 calc R U . . .
C56 C 0.08135(8) 0.39682(7) 0.02892(8) 0.0236(2) Uani 1 1 d . . . . .
H56A H 0.117711 0.365163 0.003290 0.035 Uiso 1 1 calc R U . . .
H56B H 0.025622 0.401580 -0.005176 0.035 Uiso 1 1 calc R U . . .
H56C H 0.075375 0.373357 0.078452 0.035 Uiso 1 1 calc R U . . .
C57 C 0.12305(7) 0.51375(7) -0.03353(7) 0.0214(2) Uani 1 1 d . . . . .
H57A H 0.145527 0.565234 -0.024204 0.032 Uiso 1 1 calc R U . . .
H57B H 0.065716 0.516031 -0.064983 0.032 Uiso 1 1 calc R U . . .
H57C H 0.159259 0.484483 -0.061544 0.032 Uiso 1 1 calc R U . . .
C58 C 0.37395(6) 0.44820(6) 0.11887(6) 0.01377(17) Uani 1 1 d . . . . .
H58 H 0.436074 0.454518 0.138224 0.017 Uiso 1 1 calc R U . . .
C59 C 0.35625(7) 0.47714(6) 0.03388(6) 0.01766(19) Uani 1 1 d . . . . .
H59A H 0.307371 0.450312 0.003760 0.026 Uiso 1 1 calc R U . . .
H59B H 0.405736 0.467881 0.010498 0.026 Uiso 1 1 calc R U . . .
H59C H 0.344394 0.531617 0.033339 0.026 Uiso 1 1 calc R U . . .
C60 C 0.35731(7) 0.36240(6) 0.11986(7) 0.0203(2) Uani 1 1 d . . . . .
H60A H 0.377749 0.342651 0.172691 0.030 Uiso 1 1 calc R U . . .
H60B H 0.387032 0.337027 0.083219 0.030 Uiso 1 1 calc R U . . .
H60C H 0.296550 0.352882 0.104285 0.030 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 99.37(3) . . ?
N3 Ti1 C2 90.15(4) . . ?
N1 Ti1 C2 85.80(3) . . ?
N3 Ti1 C1 122.78(3) . . ?
N1 Ti1 C1 71.42(3) . . ?
C2 Ti1 C1 34.50(3) . . ?
N3 Ti1 C38 94.27(3) . . ?
N1 Ti1 C38 142.38(4) . . ?
C2 Ti1 C38 129.27(4) . . ?
C1 Ti1 C38 127.89(3) . . ?
N3 Ti1 C34 71.18(3) . . ?
N1 Ti1 C34 120.29(3) . . ?
C2 Ti1 C34 149.41(3) . . ?
C1 Ti1 C34 161.93(3) . . ?
C38 Ti1 C34 34.39(3) . . ?
N3 Ti1 C3 85.58(4) . . ?
N1 Ti1 C3 120.09(4) . . ?
C2 Ti1 C3 34.30(4) . . ?
C1 Ti1 C3 57.23(3) . . ?
C38 Ti1 C3 95.68(4) . . ?
C34 Ti1 C3 117.71(3) . . ?
N3 Ti1 C35 87.98(3) . . ?
N1 Ti1 C35 88.76(3) . . ?
C2 Ti1 C35 173.88(4) . . ?
C1 Ti1 C35 145.03(3) . . ?
C38 Ti1 C35 56.72(3) . . ?
C34 Ti1 C35 34.29(3) . . ?
C3 Ti1 C35 151.09(4) . . ?
N3 Ti1 C4 114.05(4) . . ?
N1 Ti1 C4 127.63(3) . . ?
C2 Ti1 C4 56.53(4) . . ?
C1 Ti1 C4 56.83(3) . . ?
C38 Ti1 C4 75.93(4) . . ?
C34 Ti1 C4 108.46(4) . . ?
C3 Ti1 C4 33.91(4) . . ?
C35 Ti1 C4 129.46(4) . . ?
N3 Ti1 C36 121.77(3) . . ?
N1 Ti1 C36 86.52(3) . . ?
C2 Ti1 C36 147.99(4) . . ?
C1 Ti1 C36 114.03(3) . . ?
C38 Ti1 C36 56.77(4) . . ?
C34 Ti1 C36 56.93(3) . . ?
C3 Ti1 C36 139.76(4) . . ?
C35 Ti1 C36 33.94(3) . . ?
C4 Ti1 C36 106.27(4) . . ?
N3 Ti1 C37 126.55(3) . . ?
N1 Ti1 C37 116.09(4) . . ?
C2 Ti1 C37 128.91(4) . . ?
C1 Ti1 C37 106.38(4) . . ?
C38 Ti1 C37 34.17(3) . . ?
C34 Ti1 C37 56.86(3) . . ?
C3 Ti1 C37 106.73(4) . . ?
C35 Ti1 C37 56.33(3) . . ?
C4 Ti1 C37 74.95(4) . . ?
C36 Ti1 C37 33.94(4) . . ?
N3 Ti1 C5 141.95(4) . . ?
N1 Ti1 C5 96.30(3) . . ?
C2 Ti1 C5 56.64(4) . . ?
C1 Ti1 C5 34.10(3) . . ?
C38 Ti1 C5 94.05(4) . . ?
C34 Ti1 C5 127.83(3) . . ?
C3 Ti1 C5 56.67(4) . . ?
C35 Ti1 C5 126.95(4) . . ?
C4 Ti1 C5 34.08(4) . . ?
C36 Ti1 C5 93.51(4) . . ?
C37 Ti1 C5 74.64(4) . . ?
C21 N1 C28 115.31(8) . . ?
C21 N1 Ti1 128.06(6) . . ?
C28 N1 Ti1 116.40(6) . . ?
C21 N2 C22 124.80(9) . . ?
C54 N3 C58 113.73(8) . . ?
C54 N3 Ti1 129.22(7) . . ?
C58 N3 Ti1 117.05(6) . . ?
C54 N4 C55 127.47(9) . . ?
C5 C1 C2 107.54(9) . . ?
C5 C1 C6 127.95(9) . . ?
C2 C1 C6 124.39(9) . . ?
C5 C1 Ti1 74.01(6) . . ?
C2 C1 Ti1 72.70(5) . . ?
C6 C1 Ti1 115.78(6) . . ?
C3 C2 C1 108.34(10) . . ?
C3 C2 Ti1 73.27(6) . . ?
C1 C2 Ti1 72.81(6) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ti1 C2 H2 119.9 . . ?
C4 C3 C2 107.75(9) . . ?
C4 C3 Ti1 73.62(6) . . ?
C2 C3 Ti1 72.43(6) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Ti1 C3 H3 119.7 . . ?
C3 C4 C5 108.35(9) . . ?
C3 C4 Ti1 72.47(6) . . ?
C5 C4 Ti1 73.07(6) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Ti1 C4 H4 120.4 . . ?
C1 C5 C4 108.01(10) . . ?
C1 C5 Ti1 71.89(6) . . ?
C4 C5 Ti1 72.85(6) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Ti1 C5 H5 121.0 . . ?
C1 C6 C14 106.67(8) . . ?
C1 C6 C7 109.21(8) . . ?
C14 C6 C7 114.67(8) . . ?
C1 C6 C21 108.18(7) . . ?
C14 C6 C21 110.77(8) . . ?
C7 C6 C21 107.18(8) . . ?
C12 C7 C8 117.24(9) . . ?
C12 C7 C6 124.69(9) . . ?
C8 C7 C6 118.05(8) . . ?
C9 C8 C7 121.38(9) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.18(10) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.68(10) . . ?
C11 C10 C13 121.51(11) . . ?
C9 C10 C13 120.80(11) . . ?
C10 C11 C12 121.37(10) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 121.14(10) . . ?
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 . . ?
C19 C14 C15 117.33(9) . . ?
C19 C14 C6 122.76(9) . . ?
C15 C14 C6 119.78(9) . . ?
C16 C15 C14 121.28(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.08(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 117.77(9) . . ?
C18 C17 C20 121.51(10) . . ?
C16 C17 C20 120.72(9) . . ?
C17 C18 C19 121.24(10) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 121.06(9) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
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 . . ?
N2 C21 N1 121.10(9) . . ?
N2 C21 C6 124.92(8) . . ?
N1 C21 C6 113.98(8) . . ?
N2 C22 C23 110.03(8) . . ?
N2 C22 C27 108.83(8) . . ?
C23 C22 C27 108.33(8) . . ?
N2 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
C27 C22 H22 109.9 . . ?
C24 C23 C22 111.00(9) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.99(9) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.22(9) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 112.23(9) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 111.51(9) . . ?
C26 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N1 C28 C29 113.03(8) . . ?
N1 C28 C33 117.25(8) . . ?
C29 C28 C33 109.31(8) . . ?
N1 C28 H28 105.4 . . ?
C29 C28 H28 105.4 . . ?
C33 C28 H28 105.4 . . ?
C30 C29 C28 110.18(8) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 110.60(9) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 110.96(9) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.40(9) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C28 109.51(8) . . ?
C32 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C38 C34 C35 107.31(8) . . ?
C38 C34 C39 125.11(9) . . ?
C35 C34 C39 127.46(9) . . ?
C38 C34 Ti1 72.66(5) . . ?
C35 C34 Ti1 73.40(5) . . ?
C39 C34 Ti1 116.45(6) . . ?
C36 C35 C34 108.53(9) . . ?
C36 C35 Ti1 73.24(6) . . ?
C34 C35 Ti1 72.31(5) . . ?
C36 C35 H35 125.7 . . ?
C34 C35 H35 125.7 . . ?
Ti1 C35 H35 120.5 . . ?
C35 C36 C37 107.88(9) . . ?
C35 C36 Ti1 72.82(6) . . ?
C37 C36 Ti1 73.13(6) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Ti1 C36 H36 119.8 . . ?
C36 C37 C38 108.04(9) . . ?
C36 C37 Ti1 72.93(6) . . ?
C38 C37 Ti1 71.91(6) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 H37 126.0 . . ?
Ti1 C37 H37 120.9 . . ?
C37 C38 C34 108.22(9) . . ?
C37 C38 Ti1 73.91(6) . . ?
C34 C38 Ti1 72.95(6) . . ?
C37 C38 H38 125.9 . . ?
C34 C38 H38 125.9 . . ?
Ti1 C38 H38 119.1 . . ?
C34 C39 C40 107.41(8) . . ?
C34 C39 C47 108.87(8) . . ?
C40 C39 C47 112.62(8) . . ?
C34 C39 C54 107.61(7) . . ?
C40 C39 C54 112.60(8) . . ?
C47 C39 C54 107.57(8) . . ?
C45 C40 C41 117.26(9) . . ?
C45 C40 C39 123.84(9) . . ?
C41 C40 C39 118.87(9) . . ?
C42 C41 C40 121.36(10) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 121.20(10) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 117.57(10) . . ?
C44 C43 C46 121.71(11) . . ?
C42 C43 C46 120.71(11) . . ?
C43 C44 C45 121.49(10) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C40 C45 C44 120.94(10) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 117.10(9) . . ?
C48 C47 C39 124.10(9) . . ?
C52 C47 C39 118.79(9) . . ?
C47 C48 C49 120.93(10) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 121.74(10) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 117.38(10) . . ?
C49 C50 C53 121.66(11) . . ?
C51 C50 C53 120.94(11) . . ?
C52 C51 C50 121.15(11) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C47 121.69(10) . . ?
C51 C52 H52 119.2 . . ?
C47 C52 H52 119.2 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 N3 119.60(9) . . ?
N4 C54 C39 126.00(9) . . ?
N3 C54 C39 114.35(8) . . ?
N4 C55 C56 108.03(9) . . ?
N4 C55 C57 108.51(9) . . ?
C56 C55 C57 108.66(9) . . ?
N4 C55 H55 110.5 . . ?
C56 C55 H55 110.5 . . ?
C57 C55 H55 110.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C58 C60 114.94(9) . . ?
N3 C58 C59 114.04(8) . . ?
C60 C58 C59 109.70(9) . . ?
N3 C58 H58 105.8 . . ?
C60 C58 H58 105.8 . . ?
C59 C58 H58 105.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 2.0565(9) . ?
Ti1 N1 2.0624(8) . ?
Ti1 C2 2.3919(10) . ?
Ti1 C1 2.3934(10) . ?
Ti1 C38 2.3946(10) . ?
Ti1 C34 2.3983(9) . ?
Ti1 C3 2.4029(11) . ?
Ti1 C35 2.4124(10) . ?
Ti1 C4 2.4177(11) . ?
Ti1 C36 2.4179(10) . ?
Ti1 C37 2.4205(10) . ?
Ti1 C5 2.4206(10) . ?
N1 C21 1.3952(12) . ?
N1 C28 1.4925(12) . ?
N2 C21 1.2841(13) . ?
N2 C22 1.4595(12) . ?
N3 C54 1.3988(12) . ?
N3 C58 1.5017(13) . ?
N4 C54 1.2806(13) . ?
N4 C55 1.4583(13) . ?
C1 C5 1.4116(14) . ?
C1 C2 1.4190(14) . ?
C1 C6 1.5177(13) . ?
C2 C3 1.4141(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.4058(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4179(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.5389(14) . ?
C6 C7 1.5442(14) . ?
C6 C21 1.5639(13) . ?
C7 C12 1.3950(14) . ?
C7 C8 1.4020(14) . ?
C8 C9 1.3866(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.3939(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3897(16) . ?
C10 C13 1.5051(17) . ?
C11 C12 1.3935(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.3938(14) . ?
C14 C15 1.4040(13) . ?
C15 C16 1.3886(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.3961(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.3913(15) . ?
C17 C20 1.5056(15) . ?
C18 C19 1.3979(14) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.5334(15) . ?
C22 C27 1.5358(15) . ?
C22 H22 1.0000 . ?
C23 C24 1.5289(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5268(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5321(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5319(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5382(14) . ?
C28 C33 1.5402(14) . ?
C28 H28 1.0000 . ?
C29 C30 1.5334(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5263(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5288(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5377(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.4168(14) . ?
C34 C35 1.4181(13) . ?
C34 C39 1.5175(13) . ?
C35 C36 1.4098(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.4122(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.4150(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.5379(14) . ?
C39 C47 1.5488(14) . ?
C39 C54 1.5660(14) . ?
C40 C45 1.3919(14) . ?
C40 C41 1.4034(14) . ?
C41 C42 1.3868(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.3943(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.3879(17) . ?
C43 C46 1.5051(16) . ?
C44 C45 1.3984(15) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3964(14) . ?
C47 C52 1.4002(14) . ?
C48 C49 1.3975(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.3900(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.3948(16) . ?
C50 C53 1.5089(16) . ?
C51 C52 1.3894(15) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C56 1.5307(16) . ?
C55 C57 1.5312(17) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.5384(15) . ?
C58 C59 1.5407(15) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C5 C1 C2 C3 1.19(11) . . . . ?
C6 C1 C2 C3 -174.96(9) . . . . ?
Ti1 C1 C2 C3 -65.16(7) . . . . ?
C5 C1 C2 Ti1 66.36(7) . . . . ?
C6 C1 C2 Ti1 -109.80(9) . . . . ?
C1 C2 C3 C4 -0.81(11) . . . . ?
Ti1 C2 C3 C4 -65.67(7) . . . . ?
C1 C2 C3 Ti1 64.86(7) . . . . ?
C2 C3 C4 C5 0.12(12) . . . . ?
Ti1 C3 C4 C5 -64.76(7) . . . . ?
C2 C3 C4 Ti1 64.88(7) . . . . ?
C2 C1 C5 C4 -1.11(11) . . . . ?
C6 C1 C5 C4 174.86(9) . . . . ?
Ti1 C1 C5 C4 64.37(7) . . . . ?
C2 C1 C5 Ti1 -65.48(7) . . . . ?
C6 C1 C5 Ti1 110.50(10) . . . . ?
C3 C4 C5 C1 0.62(12) . . . . ?
Ti1 C4 C5 C1 -63.74(7) . . . . ?
C3 C4 C5 Ti1 64.36(7) . . . . ?
C5 C1 C6 C14 147.06(10) . . . . ?
C2 C1 C6 C14 -37.59(12) . . . . ?
Ti1 C1 C6 C14 -123.59(7) . . . . ?
C5 C1 C6 C7 22.61(13) . . . . ?
C2 C1 C6 C7 -162.04(9) . . . . ?
Ti1 C1 C6 C7 111.96(7) . . . . ?
C5 C1 C6 C21 -93.73(11) . . . . ?
C2 C1 C6 C21 81.62(11) . . . . ?
Ti1 C1 C6 C21 -4.38(10) . . . . ?
C1 C6 C7 C12 108.83(11) . . . . ?
C14 C6 C7 C12 -10.79(14) . . . . ?
C21 C6 C7 C12 -134.20(10) . . . . ?
C1 C6 C7 C8 -72.58(11) . . . . ?
C14 C6 C7 C8 167.80(9) . . . . ?
C21 C6 C7 C8 44.39(11) . . . . ?
C12 C7 C8 C9 -0.03(15) . . . . ?
C6 C7 C8 C9 -178.73(10) . . . . ?
C7 C8 C9 C10 0.30(17) . . . . ?
C8 C9 C10 C11 -0.76(18) . . . . ?
C8 C9 C10 C13 178.46(12) . . . . ?
C9 C10 C11 C12 0.98(19) . . . . ?
C13 C10 C11 C12 -178.23(13) . . . . ?
C10 C11 C12 C7 -0.75(18) . . . . ?
C8 C7 C12 C11 0.25(16) . . . . ?
C6 C7 C12 C11 178.85(10) . . . . ?
C1 C6 C14 C19 114.40(10) . . . . ?
C7 C6 C14 C19 -124.57(10) . . . . ?
C21 C6 C14 C19 -3.11(13) . . . . ?
C1 C6 C14 C15 -61.36(11) . . . . ?
C7 C6 C14 C15 59.66(12) . . . . ?
C21 C6 C14 C15 -178.88(8) . . . . ?
C19 C14 C15 C16 5.31(14) . . . . ?
C6 C14 C15 C16 -178.70(9) . . . . ?
C14 C15 C16 C17 -1.78(15) . . . . ?
C15 C16 C17 C18 -2.39(15) . . . . ?
C15 C16 C17 C20 177.62(10) . . . . ?
C16 C17 C18 C19 2.92(16) . . . . ?
C20 C17 C18 C19 -177.08(10) . . . . ?
C15 C14 C19 C18 -4.77(15) . . . . ?
C6 C14 C19 C18 179.37(9) . . . . ?
C17 C18 C19 C14 0.71(16) . . . . ?
C22 N2 C21 N1 -175.55(9) . . . . ?
C22 N2 C21 C6 4.87(16) . . . . ?
C28 N1 C21 N2 13.55(13) . . . . ?
Ti1 N1 C21 N2 -160.82(8) . . . . ?
C28 N1 C21 C6 -166.83(8) . . . . ?
Ti1 N1 C21 C6 18.80(12) . . . . ?
C1 C6 C21 N2 172.94(10) . . . . ?
C14 C6 C21 N2 -70.47(12) . . . . ?
C7 C6 C21 N2 55.30(12) . . . . ?
C1 C6 C21 N1 -6.66(11) . . . . ?
C14 C6 C21 N1 109.92(9) . . . . ?
C7 C6 C21 N1 -124.31(9) . . . . ?
C21 N2 C22 C23 -114.08(11) . . . . ?
C21 N2 C22 C27 127.37(10) . . . . ?
N2 C22 C23 C24 -178.83(9) . . . . ?
C27 C22 C23 C24 -59.97(11) . . . . ?
C22 C23 C24 C25 58.96(12) . . . . ?
C23 C24 C25 C26 -53.91(13) . . . . ?
C24 C25 C26 C27 52.11(13) . . . . ?
C25 C26 C27 C22 -54.79(12) . . . . ?
N2 C22 C27 C26 177.32(9) . . . . ?
C23 C22 C27 C26 57.70(11) . . . . ?
C21 N1 C28 C29 59.38(11) . . . . ?
Ti1 N1 C28 C29 -125.57(7) . . . . ?
C21 N1 C28 C33 -69.17(11) . . . . ?
Ti1 N1 C28 C33 105.88(8) . . . . ?
N1 C28 C29 C30 167.37(8) . . . . ?
C33 C28 C29 C30 -60.08(10) . . . . ?
C28 C29 C30 C31 58.31(11) . . . . ?
C29 C30 C31 C32 -55.80(12) . . . . ?
C30 C31 C32 C33 55.82(12) . . . . ?
C31 C32 C33 C28 -57.49(11) . . . . ?
N1 C28 C33 C32 -170.47(8) . . . . ?
C29 C28 C33 C32 59.23(10) . . . . ?
C38 C34 C35 C36 0.47(11) . . . . ?
C39 C34 C35 C36 -175.71(9) . . . . ?
Ti1 C34 C35 C36 -64.78(7) . . . . ?
C38 C34 C35 Ti1 65.25(7) . . . . ?
C39 C34 C35 Ti1 -110.93(9) . . . . ?
C34 C35 C36 C37 -1.05(11) . . . . ?
Ti1 C35 C36 C37 -65.23(7) . . . . ?
C34 C35 C36 Ti1 64.18(7) . . . . ?
C35 C36 C37 C38 1.23(12) . . . . ?
Ti1 C36 C37 C38 -63.79(7) . . . . ?
C35 C36 C37 Ti1 65.03(7) . . . . ?
C36 C37 C38 C34 -0.95(12) . . . . ?
Ti1 C37 C38 C34 -65.41(7) . . . . ?
C36 C37 C38 Ti1 64.46(7) . . . . ?
C35 C34 C38 C37 0.30(11) . . . . ?
C39 C34 C38 C37 176.59(9) . . . . ?
Ti1 C34 C38 C37 66.04(7) . . . . ?
C35 C34 C38 Ti1 -65.74(7) . . . . ?
C39 C34 C38 Ti1 110.55(9) . . . . ?
C38 C34 C39 C40 28.76(13) . . . . ?
C35 C34 C39 C40 -155.71(9) . . . . ?
Ti1 C34 C39 C40 115.48(7) . . . . ?
C38 C34 C39 C47 150.97(9) . . . . ?
C35 C34 C39 C47 -33.49(13) . . . . ?
Ti1 C34 C39 C47 -122.30(7) . . . . ?
C38 C34 C39 C54 -92.72(11) . . . . ?
C35 C34 C39 C54 82.82(11) . . . . ?
Ti1 C34 C39 C54 -5.99(10) . . . . ?
C34 C39 C40 C45 -124.98(10) . . . . ?
C47 C39 C40 C45 115.16(11) . . . . ?
C54 C39 C40 C45 -6.69(13) . . . . ?
C34 C39 C40 C41 53.04(11) . . . . ?
C47 C39 C40 C41 -66.82(11) . . . . ?
C54 C39 C40 C41 171.33(9) . . . . ?
C45 C40 C41 C42 -3.57(15) . . . . ?
C39 C40 C41 C42 178.28(9) . . . . ?
C40 C41 C42 C43 -0.29(17) . . . . ?
C41 C42 C43 C44 2.88(17) . . . . ?
C41 C42 C43 C46 -176.12(11) . . . . ?
C42 C43 C44 C45 -1.61(17) . . . . ?
C46 C43 C44 C45 177.38(11) . . . . ?
C41 C40 C45 C44 4.82(15) . . . . ?
C39 C40 C45 C44 -177.12(10) . . . . ?
C43 C44 C45 C40 -2.32(17) . . . . ?
C34 C39 C47 C48 -105.20(11) . . . . ?
C40 C39 C47 C48 13.81(13) . . . . ?
C54 C39 C47 C48 138.46(9) . . . . ?
C34 C39 C47 C52 73.44(11) . . . . ?
C40 C39 C47 C52 -167.54(9) . . . . ?
C54 C39 C47 C52 -42.89(11) . . . . ?
C52 C47 C48 C49 -0.87(15) . . . . ?
C39 C47 C48 C49 177.80(9) . . . . ?
C47 C48 C49 C50 0.03(16) . . . . ?
C48 C49 C50 C51 0.29(16) . . . . ?
C48 C49 C50 C53 178.98(11) . . . . ?
C49 C50 C51 C52 0.25(16) . . . . ?
C53 C50 C51 C52 -178.45(11) . . . . ?
C50 C51 C52 C47 -1.14(16) . . . . ?
C48 C47 C52 C51 1.42(15) . . . . ?
C39 C47 C52 C51 -177.33(9) . . . . ?
C55 N4 C54 N3 -170.06(10) . . . . ?
C55 N4 C54 C39 7.28(17) . . . . ?
C58 N3 C54 N4 7.83(13) . . . . ?
Ti1 N3 C54 N4 -171.50(8) . . . . ?
C58 N3 C54 C39 -169.81(8) . . . . ?
Ti1 N3 C54 C39 10.86(12) . . . . ?
C34 C39 C54 N4 -178.87(10) . . . . ?
C40 C39 C54 N4 62.95(13) . . . . ?
C47 C39 C54 N4 -61.71(13) . . . . ?
C34 C39 C54 N3 -1.40(11) . . . . ?
C40 C39 C54 N3 -119.58(9) . . . . ?
C47 C39 C54 N3 115.76(9) . . . . ?
C54 N4 C55 C56 -135.28(12) . . . . ?
C54 N4 C55 C57 107.08(12) . . . . ?
C54 N3 C58 C60 -74.28(11) . . . . ?
Ti1 N3 C58 C60 105.13(9) . . . . ?
C54 N3 C58 C59 53.63(11) . . . . ?
Ti1 N3 C58 C59 -126.95(8) . . . . ?
