#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:08:49 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305374 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720290.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_7720290
loop_
_publ_author_name
'Eilers, Marcel'
'Geik, Dennis'
'Schmidtmann, Marc'
'Doye, Sven'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Expanding the reactivity of Rosenthal's reagent to cyclopropenes and
 allenes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5151
_journal_page_last               5160
_journal_paper_doi               10.1039/d6dt00059b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_structural     Ti(C5H5)2(C20H20)
_chemical_formula_sum            'C30 H30 Ti'
_chemical_formula_weight         438.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3760(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1429(7)
_cell_length_b                   16.6373(7)
_cell_length_c                   16.9216(7)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.30
_cell_measurement_theta_min      2.73
_cell_volume                     4536.8(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 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  0.0448
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            376079
_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         40.249
_diffrn_reflns_theta_min         1.694
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         28554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+1.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24318
_reflns_number_total             28554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00059b2.cif
_cod_data_source_block           5i
_cod_depositor_comments
'Adding full bibliography for 7720284--7720301.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720290
_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   0.944
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.74059(2) 0.03696(2) 0.25971(2) 0.01198(2) Uani 1 1 d . . . . .
C1 C 0.85272(5) 0.05579(5) 0.35818(4) 0.02072(12) Uani 1 1 d . . . . .
H1 H 0.867489 0.108159 0.376410 0.025 Uiso 1 1 calc R U . . .
C2 C 0.88512(5) 0.01616(5) 0.29400(5) 0.02263(13) Uani 1 1 d . . . . .
H2 H 0.926277 0.036713 0.261562 0.027 Uiso 1 1 calc R U . . .
C3 C 0.84642(6) -0.05924(5) 0.28567(7) 0.0330(2) Uani 1 1 d . . . . .
H3 H 0.856057 -0.098122 0.246131 0.040 Uiso 1 1 calc R U . . .
C4 C 0.79059(7) -0.06704(6) 0.34653(7) 0.0380(3) Uani 1 1 d . . . . .
H4 H 0.756684 -0.112390 0.355659 0.046 Uiso 1 1 calc R U . . .
C5 C 0.79422(6) 0.00447(7) 0.39122(5) 0.03000(18) Uani 1 1 d . . . . .
H5 H 0.762913 0.016097 0.435642 0.036 Uiso 1 1 calc R U . . .
C6 C 0.63023(5) 0.05404(5) 0.15810(5) 0.02179(13) Uani 1 1 d . . . . .
H6 H 0.617928 0.105504 0.136097 0.026 Uiso 1 1 calc R U . . .
C7 C 0.68657(5) -0.00227(6) 0.12941(5) 0.02423(14) Uani 1 1 d . . . . .
H7 H 0.718541 0.004540 0.084522 0.029 Uiso 1 1 calc R U . . .
C8 C 0.68711(5) -0.07048(5) 0.17907(5) 0.02440(14) Uani 1 1 d . . . . .
H8 H 0.719174 -0.117789 0.173382 0.029 Uiso 1 1 calc R U . . .
C9 C 0.63114(5) -0.05563(4) 0.23900(5) 0.02149(12) Uani 1 1 d . . . . .
H9 H 0.619719 -0.090898 0.281158 0.026 Uiso 1 1 calc R U . . .
C10 C 0.59554(4) 0.02065(5) 0.22488(5) 0.02025(12) Uani 1 1 d . . . . .
H10 H 0.554973 0.045344 0.255312 0.024 Uiso 1 1 calc R U . . .
C11 C 0.73237(5) 0.21174(4) 0.30074(4) 0.01787(11) Uani 1 1 d . . . . .
H11A H 0.784621 0.218588 0.333696 0.021 Uiso 1 1 calc R U . . .
H11B H 0.696522 0.258662 0.310112 0.021 Uiso 1 1 calc R U . . .
C12 C 0.68885(4) 0.13556(4) 0.32650(4) 0.01472(9) Uani 1 1 d . . . . .
C13 C 0.63352(4) 0.13932(4) 0.38290(4) 0.01492(9) Uani 1 1 d . . . . .
C14 C 0.59059(5) 0.06734(4) 0.41595(4) 0.01844(11) Uani 1 1 d . . . . .
H14A H 0.530650 0.071649 0.403746 0.028 Uiso 1 1 calc R U . . .
H14B H 0.601748 0.065369 0.473479 0.028 Uiso 1 1 calc R U . . .
H14C H 0.611452 0.018201 0.392121 0.028 Uiso 1 1 calc R U . . .
C15 C 0.61256(4) 0.21747(4) 0.42112(4) 0.01478(9) Uani 1 1 d . . . . .
C16 C 0.53941(5) 0.25887(4) 0.39944(4) 0.01892(11) Uani 1 1 d . . . . .
H16 H 0.500891 0.236284 0.361044 0.023 Uiso 1 1 calc R U . . .
C17 C 0.52221(5) 0.33301(5) 0.43351(4) 0.02121(12) Uani 1 1 d . . . . .
H17 H 0.472417 0.360703 0.418002 0.025 Uiso 1 1 calc R U . . .
C18 C 0.57789(5) 0.36627(4) 0.49006(4) 0.01993(11) Uani 1 1 d . . . . .
H18 H 0.566730 0.417169 0.512543 0.024 Uiso 1 1 calc R U . . .
C19 C 0.65013(5) 0.32487(5) 0.51377(5) 0.02248(13) Uani 1 1 d . . . . .
H19 H 0.687824 0.346935 0.553201 0.027 Uiso 1 1 calc R U . . .
C20 C 0.66691(5) 0.25088(5) 0.47937(4) 0.02012(12) Uani 1 1 d . . . . .
H20 H 0.716153 0.222762 0.495870 0.024 Uiso 1 1 calc R U . . .
C21 C 0.75223(5) 0.21012(4) 0.21332(4) 0.01777(11) Uani 1 1 d . . . . .
H21A H 0.700146 0.217215 0.180155 0.021 Uiso 1 1 calc R U . . .
H21B H 0.789216 0.255810 0.202593 0.021 Uiso 1 1 calc R U . . .
C22 C 0.79384(4) 0.13210(4) 0.18982(4) 0.01454(9) Uani 1 1 d . . . . .
C23 C 0.84857(4) 0.13284(4) 0.13272(4) 0.01498(9) Uani 1 1 d . . . . .
C24 C 0.88979(5) 0.05908(4) 0.10101(4) 0.01976(11) Uani 1 1 d . . . . .
H24A H 0.950001 0.063096 0.111522 0.030 Uiso 1 1 calc R U . . .
H24B H 0.876974 0.055164 0.043806 0.030 Uiso 1 1 calc R U . . .
H24C H 0.869167 0.011104 0.127107 0.030 Uiso 1 1 calc R U . . .
C25 C 0.87002(4) 0.20925(4) 0.09149(4) 0.01471(9) Uani 1 1 d . . . . .
C26 C 0.81746(4) 0.23850(4) 0.02952(4) 0.01905(11) Uani 1 1 d . . . . .
H26 H 0.769687 0.208435 0.012408 0.023 Uiso 1 1 calc R U . . .
C27 C 0.83397(5) 0.31108(5) -0.00765(5) 0.02139(12) Uani 1 1 d . . . . .
H27 H 0.797501 0.330282 -0.049567 0.026 Uiso 1 1 calc R U . . .
C28 C 0.90404(5) 0.35532(4) 0.01685(4) 0.01991(11) Uani 1 1 d . . . . .
H28 H 0.914928 0.405331 -0.007565 0.024 Uiso 1 1 calc R U . . .
C29 C 0.95797(5) 0.32614(5) 0.07705(4) 0.02120(12) Uani 1 1 d . . . . .
H29 H 1.006310 0.355801 0.093242 0.025 Uiso 1 1 calc R U . . .
C30 C 0.94130(5) 0.25328(5) 0.11385(4) 0.01927(11) Uani 1 1 d . . . . .
H30 H 0.978864 0.233397 0.154558 0.023 Uiso 1 1 calc R U . . .
Ti2 Ti 0.24088(2) -0.00710(2) 0.25592(2) 0.01228(2) Uani 1 1 d . . . . .
C31 C 0.36203(5) 0.01131(4) 0.34253(4) 0.01954(12) Uani 1 1 d . . . . .
H31 H 0.389974 0.061588 0.344528 0.023 Uiso 1 1 calc R U . . .
C32 C 0.37922(5) -0.05390(5) 0.29227(5) 0.02175(12) Uani 1 1 d . . . . .
H32 H 0.420544 -0.055000 0.254567 0.026 Uiso 1 1 calc R U . . .
C33 C 0.32432(5) -0.11674(4) 0.30803(5) 0.02363(14) Uani 1 1 d . . . . .
H33 H 0.322659 -0.168073 0.283405 0.028 Uiso 1 1 calc R U . . .
C34 C 0.27192(5) -0.09019(4) 0.36701(5) 0.02175(13) Uani 1 1 d . . . . .
H34 H 0.228170 -0.120092 0.388029 0.026 Uiso 1 1 calc R U . . .
C35 C 0.29629(5) -0.01127(5) 0.38906(4) 0.01953(11) Uani 1 1 d . . . . .
H35 H 0.272548 0.020821 0.428284 0.023 Uiso 1 1 calc R U . . .
C36 C 0.12256(5) 0.00574(4) 0.16421(5) 0.01987(12) Uani 1 1 d . . . . .
H36 H 0.096236 0.056362 0.155928 0.024 Uiso 1 1 calc R U . . .
C37 C 0.18863(5) -0.02412(5) 0.12216(4) 0.02148(12) Uani 1 1 d . . . . .
H37 H 0.214242 0.002331 0.080240 0.026 Uiso 1 1 calc R U . . .
C38 C 0.21007(5) -0.10077(5) 0.15364(5) 0.02315(13) Uani 1 1 d . . . . .
H38 H 0.253344 -0.134474 0.137216 0.028 Uiso 1 1 calc R U . . .
C39 C 0.15536(5) -0.11827(4) 0.21410(5) 0.02237(13) Uani 1 1 d . . . . .
H39 H 0.154962 -0.166183 0.244615 0.027 Uiso 1 1 calc R U . . .
C40 C 0.10195(5) -0.05228(5) 0.22086(5) 0.02044(12) Uani 1 1 d . . . . .
H40 H 0.059461 -0.047482 0.257104 0.025 Uiso 1 1 calc R U . . .
C41 C 0.19306(5) 0.16613(4) 0.26241(4) 0.01785(11) Uani 1 1 d . . . . .
H41A H 0.182253 0.214293 0.294582 0.021 Uiso 1 1 calc R U . . .
H41B H 0.156497 0.168886 0.213414 0.021 Uiso 1 1 calc R U . . .
C42 C 0.17201(4) 0.09091(4) 0.30881(4) 0.01480(9) Uani 1 1 d . . . . .
C43 C 0.11799(4) 0.09687(4) 0.36639(4) 0.01434(9) Uani 1 1 d . . . . .
C44 C 0.09137(5) 0.02876(4) 0.41773(4) 0.01876(11) Uani 1 1 d . . . . .
H44A H 0.031033 0.022159 0.411054 0.028 Uiso 1 1 calc R U . . .
H44B H 0.107120 0.040758 0.473288 0.028 Uiso 1 1 calc R U . . .
H44C H 0.118614 -0.020980 0.402241 0.028 Uiso 1 1 calc R U . . .
C45 C 0.07710(4) 0.17575(4) 0.38176(4) 0.01472(9) Uani 1 1 d . . . . .
C46 C 0.01183(5) 0.20276(4) 0.33048(5) 0.02020(12) Uani 1 1 d . . . . .
H46 H -0.008411 0.169107 0.288289 0.024 Uiso 1 1 calc R U . . .
C47 C -0.02396(5) 0.27780(5) 0.34002(6) 0.02486(14) Uani 1 1 d . . . . .
H47 H -0.068505 0.294848 0.304781 0.030 Uiso 1 1 calc R U . . .
C48 C 0.00533(5) 0.32781(5) 0.40097(6) 0.02615(15) Uani 1 1 d . . . . .
H48 H -0.018325 0.379560 0.407069 0.031 Uiso 1 1 calc R U . . .
C49 C 0.06946(6) 0.30178(5) 0.45305(6) 0.02660(15) Uani 1 1 d . . . . .
H49 H 0.089718 0.335878 0.494875 0.032 Uiso 1 1 calc R U . . .
C50 C 0.10435(5) 0.22559(5) 0.44422(5) 0.02051(12) Uani 1 1 d . . . . .
H50 H 0.147012 0.207649 0.481118 0.025 Uiso 1 1 calc R U . . .
C51 C 0.28358(5) 0.16677(4) 0.24061(4) 0.01784(11) Uani 1 1 d . . . . .
H51A H 0.292766 0.213222 0.205625 0.021 Uiso 1 1 calc R U . . .
H51B H 0.319969 0.173507 0.289332 0.021 Uiso 1 1 calc R U . . .
C52 C 0.30731(4) 0.08965(4) 0.19880(4) 0.01479(9) Uani 1 1 d . . . . .
C53 C 0.36373(4) 0.09356(4) 0.14317(4) 0.01497(9) Uani 1 1 d . . . . .
C54 C 0.39256(5) 0.02344(5) 0.09553(5) 0.02055(12) Uani 1 1 d . . . . .
H54A H 0.452696 0.017019 0.104768 0.031 Uiso 1 1 calc R U . . .
H54B H 0.379162 0.033345 0.039135 0.031 Uiso 1 1 calc R U . . .
H54C H 0.364567 -0.025632 0.111722 0.031 Uiso 1 1 calc R U . . .
C55 C 0.40628(4) 0.17161(4) 0.12692(4) 0.01521(9) Uani 1 1 d . . . . .
C56 C 0.38595(5) 0.21761(5) 0.05964(5) 0.02195(13) Uani 1 1 d . . . . .
H56 H 0.345908 0.198263 0.020845 0.026 Uiso 1 1 calc R U . . .
C57 C 0.42404(6) 0.29201(6) 0.04882(6) 0.02833(16) Uani 1 1 d . . . . .
H57 H 0.408396 0.323505 0.003543 0.034 Uiso 1 1 calc R U . . .
C58 C 0.48445(6) 0.32021(5) 0.10360(6) 0.02669(16) Uani 1 1 d . . . . .
H58 H 0.510658 0.370446 0.095593 0.032 Uiso 1 1 calc R U . . .
C59 C 0.50628(5) 0.27455(5) 0.17010(6) 0.02475(14) Uani 1 1 d . . . . .
H59 H 0.547816 0.293241 0.207787 0.030 Uiso 1 1 calc R U . . .
C60 C 0.46721(5) 0.20123(4) 0.18154(5) 0.02016(12) Uani 1 1 d . . . . .
H60 H 0.482274 0.170581 0.227525 0.024 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'
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
C22 Ti1 C12 84.87(2) . . ?
C22 Ti1 C9 135.23(3) . . ?
C12 Ti1 C9 105.17(3) . . ?
C22 Ti1 C3 106.77(4) . . ?
C12 Ti1 C3 134.93(3) . . ?
C9 Ti1 C3 96.46(3) . . ?
C22 Ti1 C8 112.04(3) . . ?
C12 Ti1 C8 136.34(3) . . ?
C9 Ti1 C8 34.88(3) . . ?
C3 Ti1 C8 80.31(3) . . ?
C22 Ti1 C4 137.03(3) . . ?
C12 Ti1 C4 110.64(4) . . ?
C9 Ti1 C4 80.82(3) . . ?
C3 Ti1 C4 34.68(4) . . ?
C8 Ti1 C4 84.62(4) . . ?
C22 Ti1 C2 80.04(3) . . ?
C12 Ti1 C2 112.30(3) . . ?
C9 Ti1 C2 130.77(3) . . ?
C3 Ti1 C2 34.33(3) . . ?
C8 Ti1 C2 110.22(3) . . ?
C4 Ti1 C2 57.01(3) . . ?
C22 Ti1 C10 111.05(3) . . ?
C12 Ti1 C10 79.31(3) . . ?
C9 Ti1 C10 34.46(3) . . ?
C3 Ti1 C10 130.87(3) . . ?
C8 Ti1 C10 57.16(3) . . ?
C4 Ti1 C10 111.13(3) . . ?
C2 Ti1 C10 165.20(3) . . ?
C22 Ti1 C5 122.24(3) . . ?
C12 Ti1 C5 79.49(3) . . ?
C9 Ti1 C5 102.53(3) . . ?
C3 Ti1 C5 57.19(4) . . ?
C8 Ti1 C5 117.46(4) . . ?
C4 Ti1 C5 34.28(4) . . ?
C2 Ti1 C5 56.65(3) . . ?
C10 Ti1 C5 119.75(3) . . ?
C22 Ti1 C1 88.66(3) . . ?
C12 Ti1 C1 80.74(3) . . ?
C9 Ti1 C1 135.65(3) . . ?
C3 Ti1 C1 56.88(3) . . ?
C8 Ti1 C1 136.65(3) . . ?
C4 Ti1 C1 56.88(3) . . ?
C2 Ti1 C1 33.84(3) . . ?
C10 Ti1 C1 150.35(3) . . ?
C5 Ti1 C1 34.17(3) . . ?
C22 Ti1 C7 80.43(3) . . ?
C12 Ti1 C7 123.16(3) . . ?
C9 Ti1 C7 57.28(3) . . ?
C3 Ti1 C7 101.83(3) . . ?
C8 Ti1 C7 34.25(3) . . ?
C4 Ti1 C7 117.30(4) . . ?
C2 Ti1 C7 118.47(3) . . ?
C10 Ti1 C7 56.58(3) . . ?
C5 Ti1 C7 151.30(4) . . ?
C1 Ti1 C7 152.16(3) . . ?
C22 Ti1 C6 80.02(3) . . ?
C12 Ti1 C6 89.51(3) . . ?
C9 Ti1 C6 57.06(3) . . ?
C3 Ti1 C6 134.90(3) . . ?
C8 Ti1 C6 56.87(3) . . ?
C4 Ti1 C6 137.14(3) . . ?
C2 Ti1 C6 148.77(3) . . ?
C10 Ti1 C6 33.92(3) . . ?
C5 Ti1 C6 153.56(3) . . ?
C1 Ti1 C6 165.70(3) . . ?
C7 Ti1 C6 33.97(3) . . ?
C2 C1 C5 108.17(8) . . ?
C2 C1 Ti1 72.63(4) . . ?
C5 C1 Ti1 72.68(4) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Ti1 C1 H1 120.5 . . ?
C1 C2 C3 108.33(8) . . ?
C1 C2 Ti1 73.53(4) . . ?
C3 C2 Ti1 71.56(5) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Ti1 C2 H2 120.8 . . ?
C2 C3 C4 107.92(8) . . ?
C2 C3 Ti1 74.11(4) . . ?
C4 C3 Ti1 73.30(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Ti1 C3 H3 118.5 . . ?
C5 C4 C3 107.77(8) . . ?
C5 C4 Ti1 73.70(5) . . ?
C3 C4 Ti1 72.01(5) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Ti1 C4 H4 120.0 . . ?
C4 C5 C1 107.79(9) . . ?
C4 C5 Ti1 72.02(5) . . ?
C1 C5 Ti1 73.15(4) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Ti1 C5 H5 120.5 . . ?
C10 C6 C7 108.04(7) . . ?
C10 C6 Ti1 72.16(4) . . ?
C7 C6 Ti1 72.78(4) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Ti1 C6 H6 120.8 . . ?
C6 C7 C8 108.09(7) . . ?
C6 C7 Ti1 73.25(4) . . ?
C8 C7 Ti1 71.60(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Ti1 C7 H7 120.9 . . ?
C7 C8 C9 107.67(7) . . ?
C7 C8 Ti1 74.15(4) . . ?
C9 C8 Ti1 71.59(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Ti1 C8 H8 119.9 . . ?
C10 C9 C8 107.83(7) . . ?
C10 C9 Ti1 74.38(4) . . ?
C8 C9 Ti1 73.53(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Ti1 C9 H9 118.0 . . ?
C6 C10 C9 108.36(7) . . ?
C6 C10 Ti1 73.92(4) . . ?
C9 C10 Ti1 71.16(4) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Ti1 C10 H10 120.8 . . ?
C12 C11 C21 112.79(5) . . ?
C12 C11 H11A 109.0 . . ?
C21 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C21 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 119.99(6) . . ?
C13 C12 Ti1 133.71(5) . . ?
C11 C12 Ti1 106.23(4) . . ?
C12 C13 C15 121.45(6) . . ?
C12 C13 C14 124.38(6) . . ?
C15 C13 C14 114.11(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.39(6) . . ?
C20 C15 C13 120.09(6) . . ?
C16 C15 C13 121.52(6) . . ?
C17 C16 C15 120.83(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.01(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.89(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.74(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.10(7) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C11 112.78(5) . . ?
C22 C21 H21A 109.0 . . ?
C11 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C11 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 119.78(6) . . ?
C23 C22 Ti1 133.73(5) . . ?
C21 C22 Ti1 106.41(4) . . ?
C22 C23 C25 121.36(6) . . ?
C22 C23 C24 124.68(6) . . ?
C25 C23 C24 113.88(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.34(6) . . ?
C26 C25 C23 119.84(6) . . ?
C30 C25 C23 121.82(6) . . ?
C27 C26 C25 121.10(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.80(7) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.81(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.13(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.77(7) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C52 Ti2 C42 84.66(2) . . ?
C52 Ti2 C38 104.43(3) . . ?
C42 Ti2 C38 134.42(3) . . ?
C52 Ti2 C34 133.99(3) . . ?
C42 Ti2 C34 101.49(3) . . ?
C38 Ti2 C34 102.87(3) . . ?
C52 Ti2 C35 105.86(3) . . ?
C42 Ti2 C35 78.84(3) . . ?
C38 Ti2 C35 136.68(3) . . ?
C34 Ti2 C35 34.73(3) . . ?
C52 Ti2 C37 79.83(3) . . ?
C42 Ti2 C37 108.42(3) . . ?
C38 Ti2 C37 34.74(3) . . ?
C34 Ti2 C37 137.04(3) . . ?
C35 Ti2 C37 171.41(3) . . ?
C52 Ti2 C39 136.66(3) . . ?
C42 Ti2 C39 113.46(3) . . ?
C38 Ti2 C39 34.79(3) . . ?
C34 Ti2 C39 82.79(3) . . ?
C35 Ti2 C39 115.90(3) . . ?
C37 Ti2 C39 57.41(3) . . ?
C52 Ti2 C31 76.85(3) . . ?
C42 Ti2 C31 94.04(3) . . ?
C38 Ti2 C31 131.52(3) . . ?
C34 Ti2 C31 57.35(3) . . ?
C35 Ti2 C31 34.37(3) . . ?
C37 Ti2 C31 145.76(3) . . ?
C39 Ti2 C31 135.82(3) . . ?
C52 Ti2 C36 92.35(3) . . ?
C42 Ti2 C36 78.13(3) . . ?
C38 Ti2 C36 57.24(3) . . ?
C34 Ti2 C36 133.65(3) . . ?
C35 Ti2 C36 149.01(3) . . ?
C37 Ti2 C36 34.21(3) . . ?
C39 Ti2 C36 56.86(2) . . ?
C31 Ti2 C36 167.32(3) . . ?
C52 Ti2 C33 116.18(3) . . ?
C42 Ti2 C33 134.49(3) . . ?
C38 Ti2 C33 81.79(3) . . ?
C34 Ti2 C33 34.55(3) . . ?
C35 Ti2 C33 57.21(3) . . ?
C37 Ti2 C33 114.65(3) . . ?
C39 Ti2 C33 79.79(3) . . ?
C31 Ti2 C33 56.81(3) . . ?
C36 Ti2 C33 135.44(3) . . ?
C52 Ti2 C40 126.45(3) . . ?
C42 Ti2 C40 81.11(3) . . ?
C38 Ti2 C40 57.30(3) . . ?
C34 Ti2 C40 99.46(3) . . ?
C35 Ti2 C40 121.21(3) . . ?
C37 Ti2 C40 57.08(3) . . ?
C39 Ti2 C40 34.06(3) . . ?
C31 Ti2 C40 155.10(3) . . ?
C36 Ti2 C40 34.22(3) . . ?
C33 Ti2 C40 110.32(3) . . ?
C52 Ti2 C32 83.09(3) . . ?
C42 Ti2 C32 128.33(3) . . ?
C38 Ti2 C32 97.23(3) . . ?
C34 Ti2 C32 57.19(3) . . ?
C35 Ti2 C32 57.12(3) . . ?
C37 Ti2 C32 118.31(3) . . ?
C39 Ti2 C32 109.63(3) . . ?
C31 Ti2 C32 34.28(3) . . ?
C36 Ti2 C32 152.18(3) . . ?
C33 Ti2 C32 33.97(3) . . ?
C40 Ti2 C32 142.95(3) . . ?
C35 C31 C32 108.18(7) . . ?
C35 C31 Ti2 72.12(4) . . ?
C32 C31 Ti2 73.51(4) . . ?
C35 C31 H31 125.9 . . ?
C32 C31 H31 125.9 . . ?
Ti2 C31 H31 120.2 . . ?
C33 C32 C31 107.92(7) . . ?
C33 C32 Ti2 72.77(4) . . ?
C31 C32 Ti2 72.20(4) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Ti2 C32 H32 120.8 . . ?
C32 C33 C34 108.12(7) . . ?
C32 C33 Ti2 73.26(4) . . ?
C34 C33 Ti2 71.15(4) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Ti2 C33 H33 121.4 . . ?
C35 C34 C33 107.88(7) . . ?
C35 C34 Ti2 73.11(4) . . ?
C33 C34 Ti2 74.30(4) . . ?
C35 C34 H34 126.1 . . ?
C33 C34 H34 126.1 . . ?
Ti2 C34 H34 118.5 . . ?
C31 C35 C34 107.88(7) . . ?
C31 C35 Ti2 73.51(4) . . ?
C34 C35 Ti2 72.16(4) . . ?
C31 C35 H35 126.1 . . ?
C34 C35 H35 126.1 . . ?
Ti2 C35 H35 120.1 . . ?
C37 C36 C40 108.51(7) . . ?
C37 C36 Ti2 72.38(4) . . ?
C40 C36 Ti2 73.19(4) . . ?
C37 C36 H36 125.7 . . ?
C40 C36 H36 125.7 . . ?
Ti2 C36 H36 120.4 . . ?
C36 C37 C38 107.66(7) . . ?
C36 C37 Ti2 73.41(4) . . ?
C38 C37 Ti2 71.66(4) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
Ti2 C37 H37 120.6 . . ?
C37 C38 C39 107.86(7) . . ?
C37 C38 Ti2 73.60(4) . . ?
C39 C38 Ti2 73.75(4) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
Ti2 C38 H38 118.5 . . ?
C40 C39 C38 108.00(7) . . ?
C40 C39 Ti2 73.60(4) . . ?
C38 C39 Ti2 71.45(4) . . ?
C40 C39 H39 126.0 . . ?
C38 C39 H39 126.0 . . ?
Ti2 C39 H39 120.7 . . ?
C39 C40 C36 107.96(7) . . ?
C39 C40 Ti2 72.34(4) . . ?
C36 C40 Ti2 72.59(4) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 H40 126.0 . . ?
Ti2 C40 H40 120.8 . . ?
C42 C41 C51 112.02(6) . . ?
C42 C41 H41A 109.2 . . ?
C51 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C51 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 118.96(6) . . ?
C43 C42 Ti2 135.57(5) . . ?
C41 C42 Ti2 105.43(4) . . ?
C42 C43 C45 119.99(6) . . ?
C42 C43 C44 125.44(6) . . ?
C45 C43 C44 114.54(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.14(6) . . ?
C50 C45 C43 122.00(6) . . ?
C46 C45 C43 119.80(6) . . ?
C47 C46 C45 121.33(7) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 119.99(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 119.59(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 120.31(8) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.59(7) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C41 112.08(6) . . ?
C52 C51 H51A 109.2 . . ?
C41 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C41 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 118.78(6) . . ?
C53 C52 Ti2 135.35(5) . . ?
C51 C52 Ti2 105.71(4) . . ?
C52 C53 C55 120.28(6) . . ?
C52 C53 C54 125.33(6) . . ?
C55 C53 C54 114.35(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 117.92(7) . . ?
C56 C55 C53 122.39(6) . . ?
C60 C55 C53 119.67(6) . . ?
C55 C56 C57 120.55(8) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.60(8) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 119.49(7) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 119.84(8) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C55 121.57(7) . . ?
C59 C60 H60 119.2 . . ?
C55 C60 H60 119.2 . . ?
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 C22 2.1824(6) . ?
Ti1 C12 2.1857(6) . ?
Ti1 C9 2.3547(7) . ?
Ti1 C3 2.3632(8) . ?
Ti1 C8 2.3798(7) . ?
Ti1 C4 2.3800(8) . ?
Ti1 C2 2.3960(7) . ?
Ti1 C10 2.3961(7) . ?
Ti1 C5 2.4015(8) . ?
Ti1 C1 2.4075(7) . ?
Ti1 C7 2.4127(7) . ?
Ti1 C6 2.4187(7) . ?
C1 C2 1.3981(12) . ?
C1 C5 1.4127(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.4049(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.4139(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4092(16) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4048(12) . ?
C6 C7 1.4115(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.4117(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.4193(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.4079(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5251(9) . ?
C11 C21 1.5323(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3466(9) . ?
C13 C15 1.4996(9) . ?
C13 C14 1.5076(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3959(10) . ?
C15 C16 1.3972(10) . ?
C16 C17 1.3964(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.3887(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.3928(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.3950(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.5250(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3471(9) . ?
C23 C25 1.5004(9) . ?
C23 C24 1.5096(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3970(9) . ?
C25 C30 1.3972(10) . ?
C26 C27 1.3945(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.3921(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.3880(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.3962(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Ti2 C52 2.1902(7) . ?
Ti2 C42 2.1938(7) . ?
Ti2 C38 2.3602(7) . ?
Ti2 C34 2.3633(7) . ?
Ti2 C35 2.3755(7) . ?
Ti2 C37 2.3853(7) . ?
Ti2 C39 2.3901(7) . ?
Ti2 C31 2.3935(7) . ?
Ti2 C36 2.3986(7) . ?
Ti2 C33 2.4040(7) . ?
Ti2 C40 2.4063(7) . ?
Ti2 C32 2.4104(7) . ?
C31 C35 1.4091(11) . ?
C31 C32 1.4160(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.4063(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.4162(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.4145(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.4071(12) . ?
C36 C40 1.4138(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.4170(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.4206(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.4048(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.5263(9) . ?
C41 C51 1.5282(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.3489(9) . ?
C43 C45 1.4985(9) . ?
C43 C44 1.5059(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.3942(10) . ?
C45 C46 1.3990(10) . ?
C46 C47 1.3891(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.3864(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.3887(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.3986(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.5249(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.3494(10) . ?
C53 C55 1.5020(9) . ?
C53 C54 1.5072(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.3949(10) . ?
C55 C60 1.3991(10) . ?
C56 C57 1.3990(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.3870(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.3861(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.3919(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.93(9) . . . . ?
Ti1 C1 C2 C3 -63.55(5) . . . . ?
C5 C1 C2 Ti1 64.47(5) . . . . ?
C1 C2 C3 C4 -1.22(9) . . . . ?
Ti1 C2 C3 C4 -66.05(6) . . . . ?
C1 C2 C3 Ti1 64.83(5) . . . . ?
C2 C3 C4 C5 1.04(9) . . . . ?
Ti1 C3 C4 C5 -65.55(6) . . . . ?
C2 C3 C4 Ti1 66.58(6) . . . . ?
C3 C4 C5 C1 -0.47(9) . . . . ?
Ti1 C4 C5 C1 -64.90(6) . . . . ?
C3 C4 C5 Ti1 64.43(6) . . . . ?
C2 C1 C5 C4 -0.28(9) . . . . ?
Ti1 C1 C5 C4 64.16(6) . . . . ?
C2 C1 C5 Ti1 -64.44(5) . . . . ?
C10 C6 C7 C8 -0.44(8) . . . . ?
Ti1 C6 C7 C8 63.57(5) . . . . ?
C10 C6 C7 Ti1 -64.00(5) . . . . ?
C6 C7 C8 C9 -0.43(8) . . . . ?
Ti1 C7 C8 C9 64.22(5) . . . . ?
C6 C7 C8 Ti1 -64.64(5) . . . . ?
C7 C8 C9 C10 1.12(8) . . . . ?
Ti1 C8 C9 C10 67.04(5) . . . . ?
C7 C8 C9 Ti1 -65.91(5) . . . . ?
C7 C6 C10 C9 1.14(8) . . . . ?
Ti1 C6 C10 C9 -63.27(5) . . . . ?
C7 C6 C10 Ti1 64.41(5) . . . . ?
C8 C9 C10 C6 -1.40(8) . . . . ?
Ti1 C9 C10 C6 65.07(5) . . . . ?
C8 C9 C10 Ti1 -66.47(5) . . . . ?
C21 C11 C12 C13 -147.95(7) . . . . ?
C21 C11 C12 Ti1 34.58(7) . . . . ?
C11 C12 C13 C15 0.59(10) . . . . ?
Ti1 C12 C13 C15 177.23(5) . . . . ?
C11 C12 C13 C14 -176.45(6) . . . . ?
Ti1 C12 C13 C14 0.18(11) . . . . ?
C12 C13 C15 C20 -77.63(9) . . . . ?
C14 C13 C15 C20 99.70(8) . . . . ?
C12 C13 C15 C16 101.88(8) . . . . ?
C14 C13 C15 C16 -80.79(8) . . . . ?
C20 C15 C16 C17 1.87(11) . . . . ?
C13 C15 C16 C17 -177.65(7) . . . . ?
C15 C16 C17 C18 -0.41(12) . . . . ?
C16 C17 C18 C19 -1.18(12) . . . . ?
C17 C18 C19 C20 1.26(12) . . . . ?
C18 C19 C20 C15 0.24(12) . . . . ?
C16 C15 C20 C19 -1.79(11) . . . . ?
C13 C15 C20 C19 177.74(7) . . . . ?
C12 C11 C21 C22 -48.30(9) . . . . ?
C11 C21 C22 C23 -148.64(7) . . . . ?
C11 C21 C22 Ti1 34.23(7) . . . . ?
C21 C22 C23 C25 0.22(10) . . . . ?
Ti1 C22 C23 C25 176.40(5) . . . . ?
C21 C22 C23 C24 -176.19(6) . . . . ?
Ti1 C22 C23 C24 0.00(11) . . . . ?
C22 C23 C25 C26 -81.29(9) . . . . ?
C24 C23 C25 C26 95.48(8) . . . . ?
C22 C23 C25 C30 97.98(8) . . . . ?
C24 C23 C25 C30 -85.25(8) . . . . ?
C30 C25 C26 C27 -2.04(11) . . . . ?
C23 C25 C26 C27 177.25(7) . . . . ?
C25 C26 C27 C28 0.27(12) . . . . ?
C26 C27 C28 C29 1.30(12) . . . . ?
C27 C28 C29 C30 -1.05(12) . . . . ?
C28 C29 C30 C25 -0.76(12) . . . . ?
C26 C25 C30 C29 2.28(11) . . . . ?
C23 C25 C30 C29 -177.00(7) . . . . ?
C35 C31 C32 C33 -0.22(8) . . . . ?
Ti2 C31 C32 C33 -64.48(5) . . . . ?
C35 C31 C32 Ti2 64.26(5) . . . . ?
C31 C32 C33 C34 1.07(8) . . . . ?
Ti2 C32 C33 C34 -63.04(5) . . . . ?
C31 C32 C33 Ti2 64.11(5) . . . . ?
C32 C33 C34 C35 -1.52(8) . . . . ?
Ti2 C33 C34 C35 -65.93(5) . . . . ?
C32 C33 C34 Ti2 64.41(5) . . . . ?
C32 C31 C35 C34 -0.72(8) . . . . ?
Ti2 C31 C35 C34 64.46(5) . . . . ?
C32 C31 C35 Ti2 -65.18(5) . . . . ?
C33 C34 C35 C31 1.38(8) . . . . ?
Ti2 C34 C35 C31 -65.35(5) . . . . ?
C33 C34 C35 Ti2 66.73(5) . . . . ?
C40 C36 C37 C38 -0.83(8) . . . . ?
Ti2 C36 C37 C38 63.94(5) . . . . ?
C40 C36 C37 Ti2 -64.77(5) . . . . ?
C36 C37 C38 C39 1.25(8) . . . . ?
Ti2 C37 C38 C39 66.34(5) . . . . ?
C36 C37 C38 Ti2 -65.09(5) . . . . ?
C37 C38 C39 C40 -1.21(8) . . . . ?
Ti2 C38 C39 C40 65.03(5) . . . . ?
C37 C38 C39 Ti2 -66.24(5) . . . . ?
C38 C39 C40 C36 0.70(8) . . . . ?
Ti2 C39 C40 C36 64.32(5) . . . . ?
C38 C39 C40 Ti2 -63.62(5) . . . . ?
C37 C36 C40 C39 0.08(8) . . . . ?
Ti2 C36 C40 C39 -64.16(5) . . . . ?
C37 C36 C40 Ti2 64.24(5) . . . . ?
C51 C41 C42 C43 144.50(6) . . . . ?
C51 C41 C42 Ti2 -37.62(7) . . . . ?
C41 C42 C43 C45 2.44(9) . . . . ?
Ti2 C42 C43 C45 -174.64(5) . . . . ?
C41 C42 C43 C44 -179.51(6) . . . . ?
Ti2 C42 C43 C44 3.41(11) . . . . ?
C42 C43 C45 C50 -100.82(8) . . . . ?
C44 C43 C45 C50 80.92(8) . . . . ?
C42 C43 C45 C46 76.33(9) . . . . ?
C44 C43 C45 C46 -101.92(8) . . . . ?
C50 C45 C46 C47 1.41(11) . . . . ?
C43 C45 C46 C47 -175.85(7) . . . . ?
C45 C46 C47 C48 0.47(13) . . . . ?
C46 C47 C48 C49 -1.17(13) . . . . ?
C47 C48 C49 C50 -0.03(13) . . . . ?
C46 C45 C50 C49 -2.61(11) . . . . ?
C43 C45 C50 C49 174.59(7) . . . . ?
C48 C49 C50 C45 1.96(13) . . . . ?
C42 C41 C51 C52 52.54(8) . . . . ?
C41 C51 C52 C53 147.12(6) . . . . ?
C41 C51 C52 Ti2 -36.89(7) . . . . ?
C51 C52 C53 C55 4.02(9) . . . . ?
Ti2 C52 C53 C55 -170.48(5) . . . . ?
C51 C52 C53 C54 -178.78(6) . . . . ?
Ti2 C52 C53 C54 6.72(11) . . . . ?
C52 C53 C55 C56 -105.08(8) . . . . ?
C54 C53 C55 C56 77.43(8) . . . . ?
C52 C53 C55 C60 73.25(9) . . . . ?
C54 C53 C55 C60 -104.24(8) . . . . ?
C60 C55 C56 C57 -1.74(11) . . . . ?
C53 C55 C56 C57 176.62(7) . . . . ?
C55 C56 C57 C58 1.94(13) . . . . ?
C56 C57 C58 C59 -0.86(13) . . . . ?
C57 C58 C59 C60 -0.36(13) . . . . ?
C58 C59 C60 C55 0.52(12) . . . . ?
C56 C55 C60 C59 0.52(11) . . . . ?
C53 C55 C60 C59 -177.88(7) . . . . ?
