#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:08:49 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305374 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720288.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_7720288
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(C18H28)
_chemical_formula_sum            'C28 H38 Ti'
_chemical_formula_weight         422.48
_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
;
2025-07-07 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5728(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9824(5)
_cell_length_b                   9.1041(3)
_cell_length_c                   17.9064(7)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.30
_cell_measurement_theta_min      2.40
_cell_volume                     2160.72(14)
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            208497
_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         1.536
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         13620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+0.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12124
_reflns_number_total             13620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00059b2.cif
_cod_data_source_block           5r
_cod_depositor_comments
'Adding full bibliography for 7720284--7720301.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720288
_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   0.941
_shelx_estimated_absorpt_t_max   0.964
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 0.24873(2) 0.19765(2) 0.50202(2) 0.00817(2) Uani 1 1 d . . . . .
C1 C 0.42638(4) 0.18674(6) 0.56721(3) 0.01472(8) Uani 1 1 d . . . . .
H1 H 0.457812 0.254616 0.607926 0.018 Uiso 1 1 calc R U . . .
C2 C 0.41232(4) 0.20552(6) 0.48623(3) 0.01535(8) Uani 1 1 d . . . . .
H2 H 0.432293 0.288641 0.462746 0.018 Uiso 1 1 calc R U . . .
C3 C 0.36329(4) 0.07900(7) 0.44612(4) 0.01926(10) Uani 1 1 d . . . . .
H3 H 0.343597 0.062876 0.390873 0.023 Uiso 1 1 calc R U . . .
C4 C 0.34880(5) -0.01874(6) 0.50233(4) 0.02083(10) Uani 1 1 d . . . . .
H4 H 0.319510 -0.113768 0.491850 0.025 Uiso 1 1 calc R U . . .
C5 C 0.38528(4) 0.04867(6) 0.57700(4) 0.01790(9) Uani 1 1 d . . . . .
H5 H 0.382719 0.008536 0.625298 0.021 Uiso 1 1 calc R U . . .
C6 C 0.07666(4) 0.22317(6) 0.50046(4) 0.01883(10) Uani 1 1 d . . . . .
H6 H 0.052079 0.315667 0.510833 0.023 Uiso 1 1 calc R U . . .
C7 C 0.12124(5) 0.11488(7) 0.55679(3) 0.01970(10) Uani 1 1 d . . . . .
H7 H 0.132374 0.121888 0.611843 0.024 Uiso 1 1 calc R U . . .
C8 C 0.14636(4) -0.00483(6) 0.51785(4) 0.01885(9) Uani 1 1 d . . . . .
H8 H 0.176289 -0.094016 0.541651 0.023 Uiso 1 1 calc R U . . .
C9 C 0.11937(4) 0.03008(6) 0.43665(3) 0.01796(9) Uani 1 1 d . . . . .
H9 H 0.129479 -0.030335 0.396564 0.022 Uiso 1 1 calc R U . . .
C10 C 0.07477(4) 0.17080(7) 0.42610(3) 0.01786(9) Uani 1 1 d . . . . .
H10 H 0.048179 0.221223 0.377419 0.021 Uiso 1 1 calc R U . . .
C11 C 0.28459(3) 0.53048(5) 0.54424(3) 0.00862(6) Uani 1 1 d . . . . .
H11 H 0.259074 0.612297 0.570013 0.010 Uiso 1 1 calc R U . . .
C12 C 0.26948(3) 0.38681(5) 0.58265(3) 0.00902(6) Uani 1 1 d . . . . .
C13 C 0.26330(4) 0.38752(5) 0.65627(3) 0.01143(7) Uani 1 1 d . . . . .
H13 H 0.263946 0.293947 0.679907 0.014 Uiso 1 1 calc R U . . .
C14 C 0.25541(4) 0.51955(6) 0.70639(3) 0.01283(7) Uani 1 1 d . . . . .
H14A H 0.220078 0.486431 0.743312 0.015 Uiso 1 1 calc R U . . .
H14B H 0.211082 0.592526 0.670807 0.015 Uiso 1 1 calc R U . . .
C15 C 0.35210(4) 0.60119(6) 0.75552(3) 0.01415(8) Uani 1 1 d . . . . .
H15A H 0.339464 0.644444 0.802236 0.017 Uiso 1 1 calc R U . . .
H15B H 0.406770 0.527955 0.774843 0.017 Uiso 1 1 calc R U . . .
C16 C 0.39015(4) 0.72439(6) 0.71271(3) 0.01381(7) Uani 1 1 d . . . . .
H16A H 0.334660 0.751822 0.664628 0.017 Uiso 1 1 calc R U . . .
H16B H 0.406071 0.811777 0.747397 0.017 Uiso 1 1 calc R U . . .
C17 C 0.48313(4) 0.68596(6) 0.68904(3) 0.01471(8) Uani 1 1 d . . . . .
H17A H 0.499282 0.770962 0.660711 0.018 Uiso 1 1 calc R U . . .
H17B H 0.540960 0.671268 0.737609 0.018 Uiso 1 1 calc R U . . .
C18 C 0.47296(3) 0.54964(6) 0.63720(3) 0.01244(7) Uani 1 1 d . . . . .
H18A H 0.453351 0.465739 0.664356 0.015 Uiso 1 1 calc R U . . .
H18B H 0.539995 0.526922 0.632392 0.015 Uiso 1 1 calc R U . . .
C19 C 0.39670(3) 0.56137(5) 0.55404(3) 0.01088(7) Uani 1 1 d . . . . .
H19A H 0.417872 0.492320 0.519578 0.013 Uiso 1 1 calc R U . . .
H19B H 0.401367 0.661742 0.534219 0.013 Uiso 1 1 calc R U . . .
C20 C 0.22284(3) 0.53019(5) 0.45571(3) 0.00868(6) Uani 1 1 d . . . . .
H20 H 0.251660 0.606684 0.428949 0.010 Uiso 1 1 calc R U . . .
C21 C 0.23112(3) 0.38196(5) 0.41885(3) 0.00918(6) Uani 1 1 d . . . . .
C22 C 0.23350(4) 0.37439(5) 0.34428(3) 0.01146(7) Uani 1 1 d . . . . .
H22 H 0.230447 0.278509 0.322710 0.014 Uiso 1 1 calc R U . . .
C23 C 0.24049(4) 0.50036(6) 0.29030(3) 0.01279(7) Uani 1 1 d . . . . .
H23A H 0.273732 0.461968 0.253065 0.015 Uiso 1 1 calc R U . . .
H23B H 0.286140 0.575259 0.323208 0.015 Uiso 1 1 calc R U . . .
C24 C 0.14290(4) 0.57998(6) 0.24115(3) 0.01422(8) Uani 1 1 d . . . . .
H24A H 0.153665 0.618912 0.192823 0.017 Uiso 1 1 calc R U . . .
H24B H 0.088027 0.506428 0.224520 0.017 Uiso 1 1 calc R U . . .
C25 C 0.10684(4) 0.70754(6) 0.28241(3) 0.01383(8) Uani 1 1 d . . . . .
H25A H 0.163537 0.737736 0.329065 0.017 Uiso 1 1 calc R U . . .
H25B H 0.089776 0.792280 0.245905 0.017 Uiso 1 1 calc R U . . .
C26 C 0.01571(4) 0.67304(6) 0.30906(3) 0.01491(8) Uani 1 1 d . . . . .
H26A H -0.002285 0.762670 0.332913 0.018 Uiso 1 1 calc R U . . .
H26B H -0.042173 0.648677 0.261992 0.018 Uiso 1 1 calc R U . . .
C27 C 0.03082(3) 0.54720(6) 0.36819(3) 0.01250(7) Uani 1 1 d . . . . .
H27A H 0.048378 0.457292 0.344307 0.015 Uiso 1 1 calc R U . . .
H27B H -0.033895 0.528594 0.378029 0.015 Uiso 1 1 calc R U . . .
C28 C 0.11280(3) 0.57460(5) 0.44746(3) 0.01075(7) Uani 1 1 d . . . . .
H28A H 0.093037 0.521605 0.488552 0.013 Uiso 1 1 calc R U . . .
H28B H 0.112550 0.680756 0.459377 0.013 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
C21 Ti1 C12 79.110(18) . . ?
C21 Ti1 C9 104.64(2) . . ?
C12 Ti1 C9 138.243(19) . . ?
C21 Ti1 C5 135.428(19) . . ?
C12 Ti1 C5 99.276(19) . . ?
C9 Ti1 C5 105.12(2) . . ?
C21 Ti1 C1 103.708(18) . . ?
C12 Ti1 C1 79.221(17) . . ?
C9 Ti1 C1 136.58(2) . . ?
C5 Ti1 C1 34.58(2) . . ?
C21 Ti1 C10 79.586(18) . . ?
C12 Ti1 C10 110.47(2) . . ?
C9 Ti1 C10 34.47(2) . . ?
C5 Ti1 C10 138.68(2) . . ?
C1 Ti1 C10 170.28(2) . . ?
C21 Ti1 C2 78.625(17) . . ?
C12 Ti1 C2 97.038(18) . . ?
C9 Ti1 C2 124.65(2) . . ?
C5 Ti1 C2 57.188(19) . . ?
C1 Ti1 C2 34.317(19) . . ?
C10 Ti1 C2 140.65(2) . . ?
C21 Ti1 C3 90.38(2) . . ?
C12 Ti1 C3 131.18(2) . . ?
C9 Ti1 C3 90.58(2) . . ?
C5 Ti1 C3 57.05(2) . . ?
C1 Ti1 C3 57.05(2) . . ?
C10 Ti1 C3 114.22(2) . . ?
C2 Ti1 C3 34.31(2) . . ?
C21 Ti1 C8 136.074(19) . . ?
C12 Ti1 C8 118.70(2) . . ?
C9 Ti1 C8 34.51(2) . . ?
C5 Ti1 C8 84.10(2) . . ?
C1 Ti1 C8 118.44(2) . . ?
C10 Ti1 C8 56.83(2) . . ?
C2 Ti1 C8 131.59(2) . . ?
C3 Ti1 C8 101.86(2) . . ?
C21 Ti1 C6 91.290(19) . . ?
C12 Ti1 C6 81.658(18) . . ?
C9 Ti1 C6 56.91(2) . . ?
C5 Ti1 C6 132.92(2) . . ?
C1 Ti1 C6 152.87(2) . . ?
C10 Ti1 C6 34.08(2) . . ?
C2 Ti1 C6 169.88(2) . . ?
C3 Ti1 C6 146.70(2) . . ?
C8 Ti1 C6 56.32(2) . . ?
C21 Ti1 C7 125.05(2) . . ?
C12 Ti1 C7 86.442(19) . . ?
C9 Ti1 C7 56.87(2) . . ?
C5 Ti1 C7 99.01(2) . . ?
C1 Ti1 C7 125.23(2) . . ?
C10 Ti1 C7 56.61(2) . . ?
C2 Ti1 C7 156.20(2) . . ?
C3 Ti1 C7 134.98(2) . . ?
C8 Ti1 C7 33.73(2) . . ?
C6 Ti1 C7 33.91(2) . . ?
C21 Ti1 C4 124.22(2) . . ?
C12 Ti1 C4 132.830(19) . . ?
C9 Ti1 C4 80.02(2) . . ?
C5 Ti1 C4 34.22(2) . . ?
C1 Ti1 C4 56.84(2) . . ?
C10 Ti1 C4 113.68(2) . . ?
C2 Ti1 C4 56.63(2) . . ?
C3 Ti1 C4 33.95(2) . . ?
C8 Ti1 C4 74.97(2) . . ?
C6 Ti1 C4 130.89(2) . . ?
C7 Ti1 C4 104.29(2) . . ?
C2 C1 C5 107.80(5) . . ?
C2 C1 Ti1 73.11(3) . . ?
C5 C1 Ti1 72.38(3) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Ti1 C1 H1 120.2 . . ?
C1 C2 C3 108.05(5) . . ?
C1 C2 Ti1 72.57(3) . . ?
C3 C2 Ti1 73.06(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Ti1 C2 H2 120.2 . . ?
C4 C3 C2 108.00(5) . . ?
C4 C3 Ti1 73.66(3) . . ?
C2 C3 Ti1 72.62(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Ti1 C3 H3 119.6 . . ?
C3 C4 C5 108.19(5) . . ?
C3 C4 Ti1 72.39(3) . . ?
C5 C4 Ti1 71.44(3) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ti1 C4 H4 122.0 . . ?
C4 C5 C1 107.90(5) . . ?
C4 C5 Ti1 74.34(3) . . ?
C1 C5 Ti1 73.04(3) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Ti1 C5 H5 118.5 . . ?
C7 C6 C10 108.16(5) . . ?
C7 C6 Ti1 73.21(3) . . ?
C10 C6 Ti1 72.29(3) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Ti1 C6 H6 120.4 . . ?
C8 C7 C6 108.26(5) . . ?
C8 C7 Ti1 72.85(3) . . ?
C6 C7 Ti1 72.88(3) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Ti1 C7 H7 120.2 . . ?
C7 C8 C9 108.05(5) . . ?
C7 C8 Ti1 73.42(3) . . ?
C9 C8 Ti1 71.41(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Ti1 C8 H8 120.9 . . ?
C10 C9 C8 107.64(5) . . ?
C10 C9 Ti1 73.56(3) . . ?
C8 C9 Ti1 74.08(3) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Ti1 C9 H9 118.2 . . ?
C6 C10 C9 107.87(5) . . ?
C6 C10 Ti1 73.63(3) . . ?
C9 C10 Ti1 71.97(3) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Ti1 C10 H10 120.1 . . ?
C12 C11 C20 110.44(3) . . ?
C12 C11 C19 112.72(4) . . ?
C20 C11 C19 109.38(4) . . ?
C12 C11 H11 108.1 . . ?
C20 C11 H11 108.1 . . ?
C19 C11 H11 108.1 . . ?
C13 C12 C11 119.91(4) . . ?
C13 C12 Ti1 127.41(3) . . ?
C11 C12 Ti1 112.52(3) . . ?
C12 C13 C14 128.20(4) . . ?
C12 C13 H13 115.9 . . ?
C14 C13 H13 115.9 . . ?
C13 C14 C15 119.94(4) . . ?
C13 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
C13 C14 H14B 107.3 . . ?
C15 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C16 C15 C14 116.29(4) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 115.36(4) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 115.51(4) . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 115.73(4) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C11 117.62(4) . . ?
C18 C19 H19A 107.9 . . ?
C11 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C11 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C21 C20 C11 110.58(3) . . ?
C21 C20 C28 113.55(4) . . ?
C11 C20 C28 108.08(4) . . ?
C21 C20 H20 108.2 . . ?
C11 C20 H20 108.2 . . ?
C28 C20 H20 108.2 . . ?
C22 C21 C20 120.26(4) . . ?
C22 C21 Ti1 126.70(3) . . ?
C20 C21 Ti1 112.91(3) . . ?
C21 C22 C23 128.10(4) . . ?
C21 C22 H22 115.9 . . ?
C23 C22 H22 115.9 . . ?
C22 C23 C24 119.36(4) . . ?
C22 C23 H23A 107.5 . . ?
C24 C23 H23A 107.5 . . ?
C22 C23 H23B 107.5 . . ?
C24 C23 H23B 107.5 . . ?
H23A C23 H23B 107.0 . . ?
C25 C24 C23 116.29(4) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C24 115.23(4) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 115.17(4) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 114.63(4) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C20 118.14(4) . . ?
C27 C28 H28A 107.8 . . ?
C20 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
C20 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
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 C21 2.2047(5) . ?
Ti1 C12 2.2063(5) . ?
Ti1 C9 2.3707(5) . ?
Ti1 C5 2.3779(5) . ?
Ti1 C1 2.3864(5) . ?
Ti1 C10 2.3912(5) . ?
Ti1 C2 2.3934(5) . ?
Ti1 C3 2.3991(5) . ?
Ti1 C8 2.4054(5) . ?
Ti1 C6 2.4085(5) . ?
Ti1 C7 2.4126(5) . ?
Ti1 C4 2.4153(6) . ?
C1 C2 1.4102(8) . ?
C1 C5 1.4161(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.4138(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.4057(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.4106(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4061(9) . ?
C6 C10 1.4066(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.3976(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.4169(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.4109(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5236(6) . ?
C11 C20 1.5449(6) . ?
C11 C19 1.5465(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.3483(6) . ?
C13 C14 1.5250(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.5480(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5455(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5309(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5291(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5343(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5228(6) . ?
C20 C28 1.5518(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.3480(6) . ?
C22 C23 1.5229(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.5482(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5447(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5287(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5283(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5343(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
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 -0.40(6) . . . . ?
Ti1 C1 C2 C3 -64.94(4) . . . . ?
C5 C1 C2 Ti1 64.55(4) . . . . ?
C1 C2 C3 C4 -1.07(6) . . . . ?
Ti1 C2 C3 C4 -65.69(4) . . . . ?
C1 C2 C3 Ti1 64.62(4) . . . . ?
C2 C3 C4 C5 2.12(6) . . . . ?
Ti1 C3 C4 C5 -62.88(4) . . . . ?
C2 C3 C4 Ti1 65.00(4) . . . . ?
C3 C4 C5 C1 -2.37(6) . . . . ?
Ti1 C4 C5 C1 -65.87(4) . . . . ?
C3 C4 C5 Ti1 63.50(4) . . . . ?
C2 C1 C5 C4 1.70(6) . . . . ?
Ti1 C1 C5 C4 66.74(4) . . . . ?
C2 C1 C5 Ti1 -65.03(4) . . . . ?
C10 C6 C7 C8 -0.44(6) . . . . ?
Ti1 C6 C7 C8 -64.75(4) . . . . ?
C10 C6 C7 Ti1 64.31(4) . . . . ?
C6 C7 C8 C9 1.32(6) . . . . ?
Ti1 C7 C8 C9 -63.46(4) . . . . ?
C6 C7 C8 Ti1 64.77(4) . . . . ?
C7 C8 C9 C10 -1.69(6) . . . . ?
Ti1 C8 C9 C10 -66.46(4) . . . . ?
C7 C8 C9 Ti1 64.77(4) . . . . ?
C7 C6 C10 C9 -0.61(6) . . . . ?
Ti1 C6 C10 C9 64.30(4) . . . . ?
C7 C6 C10 Ti1 -64.91(4) . . . . ?
C8 C9 C10 C6 1.41(6) . . . . ?
Ti1 C9 C10 C6 -65.40(4) . . . . ?
C8 C9 C10 Ti1 66.81(4) . . . . ?
C20 C11 C12 C13 -142.02(4) . . . . ?
C19 C11 C12 C13 95.30(5) . . . . ?
C20 C11 C12 Ti1 33.65(4) . . . . ?
C19 C11 C12 Ti1 -89.03(4) . . . . ?
C11 C12 C13 C14 8.98(7) . . . . ?
Ti1 C12 C13 C14 -165.98(4) . . . . ?
C12 C13 C14 C15 -84.35(7) . . . . ?
C13 C14 C15 C16 86.92(6) . . . . ?
C14 C15 C16 C17 -104.89(5) . . . . ?
C15 C16 C17 C18 56.29(6) . . . . ?
C16 C17 C18 C19 66.58(6) . . . . ?
C17 C18 C19 C11 -83.54(5) . . . . ?
C12 C11 C19 C18 -50.18(5) . . . . ?
C20 C11 C19 C18 -173.45(4) . . . . ?
C12 C11 C20 C21 -42.45(5) . . . . ?
C19 C11 C20 C21 82.16(4) . . . . ?
C12 C11 C20 C28 82.41(4) . . . . ?
C19 C11 C20 C28 -152.98(4) . . . . ?
C11 C20 C21 C22 -144.38(4) . . . . ?
C28 C20 C21 C22 93.93(5) . . . . ?
C11 C20 C21 Ti1 31.62(4) . . . . ?
C28 C20 C21 Ti1 -90.07(4) . . . . ?
C20 C21 C22 C23 7.38(7) . . . . ?
Ti1 C21 C22 C23 -168.02(4) . . . . ?
C21 C22 C23 C24 -85.08(7) . . . . ?
C22 C23 C24 C25 86.23(6) . . . . ?
C23 C24 C25 C26 -104.92(5) . . . . ?
C24 C25 C26 C27 60.14(6) . . . . ?
C25 C26 C27 C28 63.03(6) . . . . ?
C26 C27 C28 C20 -88.48(5) . . . . ?
C21 C20 C28 C27 -42.50(6) . . . . ?
C11 C20 C28 C27 -165.57(4) . . . . ?
