#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:50:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105340.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_7105340
loop_
_publ_author_name
'Kickbusch, Rainer'
'Lentz, Dieter'
_publ_section_title
;
 Synthesis and reactions of
 hydroxobis(eta5-pentamethylcyclopenta-dienyl)(trifluoroethenyl)titanium(IV).
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2118
_journal_page_last               2120
_journal_paper_doi               10.1039/b925655e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C24 H35 F3 O Ti'
_chemical_formula_weight         444.42
_chemical_name_common
;Bis(ethyltetramethylcyclopentadienyl)(hydroxo)-
(trifluoroethenyl)titanium(IV)
;
_chemical_name_systematic
;
Bis(ethyltetramethylcyclopentadienyl)(hydroxo)-
(trifluoroethenyl)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.655(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.138(5)
_cell_length_b                   10.007(4)
_cell_length_c                   16.696(6)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.6
_cell_volume                     2238.0(14)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SMART CCD (Bruker-AXS)'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28339
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelett
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+3.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                4675
_reflns_number_total             6542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925655e.txt
_cod_data_source_block           cp0tioha
_cod_original_cell_volume        2238.2(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105340
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.73721(17) 0.1570(2) 0.63762(16) 0.0249(5) Uani 1 1 d . . .
C2A C 0.71596(18) 0.0249(3) 0.60635(16) 0.0266(5) Uani 1 1 d . A .
C3A C 0.62223(18) -0.0115(2) 0.61401(16) 0.0260(5) Uani 1 1 d . . .
C4A C 0.58488(18) 0.0978(3) 0.64808(16) 0.0261(5) Uani 1 1 d . A .
C5A C 0.65605(18) 0.2028(2) 0.66323(15) 0.0239(5) Uani 1 1 d . A .
C6A C 0.8232(2) 0.2398(3) 0.62917(19) 0.0373(7) Uani 1 1 d . A .
H6A1 H 0.8852 0.2016 0.6635 0.056 Uiso 1 1 calc R . .
H6A2 H 0.8177 0.3295 0.6475 0.056 Uiso 1 1 calc R . .
H6A3 H 0.8211 0.2407 0.5711 0.056 Uiso 1 1 calc R . .
C7A C 0.7733(2) -0.0524(3) 0.5600(2) 0.0395(7) Uani 1 1 d . . .
H7A1 H 0.7462 -0.0343 0.5005 0.059 Uiso 1 1 calc R A .
H7A2 H 0.7683 -0.1462 0.5698 0.059 Uiso 1 1 calc R . .
H7A3 H 0.8422 -0.0259 0.5800 0.059 Uiso 1 1 calc R . .
C8A C 0.5679(2) -0.1422(3) 0.58592(19) 0.0367(6) Uani 1 1 d . A .
H8A1 H 0.5449 -0.1764 0.6302 0.055 Uiso 1 1 calc R . .
H8A2 H 0.6124 -0.2055 0.5737 0.055 Uiso 1 1 calc R . .
H8A3 H 0.5117 -0.1275 0.5361 0.055 Uiso 1 1 calc R . .
C9A C 0.4837(2) 0.1038(3) 0.6607(2) 0.0413(7) Uani 1 1 d . . .
H9A1 H 0.4334 0.1223 0.6076 0.062 Uiso 1 1 calc R A .
H9A2 H 0.4837 0.1732 0.7004 0.062 Uiso 1 1 calc R . .
H9A3 H 0.4697 0.0196 0.6821 0.062 Uiso 1 1 calc R . .
C10A C 0.6330(2) 0.3456(3) 0.67874(18) 0.0325(6) Uani 1 1 d . . .
H10A H 0.6948 0.3952 0.7010 0.039 Uiso 1 1 calc R A .
H10B H 0.5986 0.3481 0.7205 0.039 Uiso 1 1 calc R . .
C11A C 0.5681(2) 0.4109(3) 0.59725(18) 0.0353(6) Uani 1 1 d . A .
H11A H 0.6035 0.4122 0.5568 0.053 Uiso 1 1 calc R . .
H11B H 0.5525 0.5007 0.6088 0.053 Uiso 1 1 calc R . .
H11C H 0.5074 0.3609 0.5747 0.053 Uiso 1 1 calc R . .
C1B C 0.89633(18) 0.0902(3) 0.85170(17) 0.0273(5) Uani 1 1 d . . .
C2B C 0.86868(17) -0.0221(3) 0.89135(16) 0.0252(5) Uani 1 1 d . A .
C3B C 0.78185(17) 0.0122(2) 0.91160(16) 0.0258(5) Uani 1 1 d . . .
C4B C 0.75568(17) 0.1459(3) 0.88422(16) 0.0267(5) Uani 1 1 d . A .
C5B C 0.82897(18) 0.1957(2) 0.85044(16) 0.0248(5) Uani 1 1 d . A .
C6B C 0.9905(2) 0.0997(3) 0.8294(2) 0.0426(7) Uani 1 1 d . A .
H6B1 H 0.9955 0.1871 0.8073 0.064 Uiso 1 1 calc R . .
H6B2 H 0.9896 0.0336 0.7874 0.064 Uiso 1 1 calc R . .
H6B3 H 1.0468 0.0844 0.8790 0.064 Uiso 1 1 calc R . .
C7B C 0.9296(2) -0.1467(3) 0.91843(19) 0.0359(6) Uani 1 1 d . . .
H7B1 H 0.9788 -0.1325 0.9727 0.054 Uiso 1 1 calc R A .
H7B2 H 0.9623 -0.1683 0.8778 0.054 Uiso 1 1 calc R . .
H7B3 H 0.8867 -0.2192 0.9222 0.054 Uiso 1 1 calc R . .
C8B C 0.7332(2) -0.0727(3) 0.96104(19) 0.0381(7) Uani 1 1 d . A .
H8B1 H 0.7345 -0.1645 0.9448 0.057 Uiso 1 1 calc R . .
H8B2 H 0.6653 -0.0446 0.9498 0.057 Uiso 1 1 calc R . .
H8B3 H 0.7686 -0.0634 1.0203 0.057 Uiso 1 1 calc R . .
C9B C 0.6691(2) 0.2220(3) 0.8967(2) 0.0387(7) Uani 1 1 d . . .
H9B1 H 0.6821 0.2387 0.9558 0.058 Uiso 1 1 calc R A .
H9B2 H 0.6092 0.1701 0.8752 0.058 Uiso 1 1 calc R . .
H9B3 H 0.6611 0.3054 0.8669 0.058 Uiso 1 1 calc R . .
C10B C 0.8475(2) 0.3409(3) 0.83760(18) 0.0359(7) Uani 1 1 d . . .
H10C H 0.7854 0.3902 0.8259 0.043 Uiso 1 1 calc R A .
H10D H 0.8708 0.3503 0.7892 0.043 Uiso 1 1 calc R . .
C11B C 0.9253(2) 0.3995(3) 0.91613(19) 0.0384(7) Uani 1 1 d . A .
H11D H 0.9046 0.3842 0.9648 0.058 Uiso 1 1 calc R . .
H11E H 0.9314 0.4938 0.9085 0.058 Uiso 1 1 calc R . .
H11F H 0.9886 0.3572 0.9242 0.058 Uiso 1 1 calc R . .
Ti1 Ti 0.72739(4) 0.02010(4) 0.75914(3) 0.01453(14) Uani 0.818(2) 1 d P A 1
C1 C 0.7981(2) -0.1639(3) 0.73841(19) 0.0212(6) Uani 0.818(2) 1 d PD A 1
C2 C 0.7707(3) -0.2913(3) 0.7374(2) 0.0288(7) Uani 0.818(2) 1 d PD A 1
F1 F 0.88991(13) -0.15401(19) 0.72434(13) 0.0303(4) Uani 0.818(2) 1 d PD A 1
F2 F 0.82231(17) -0.3969(2) 0.72387(17) 0.0457(6) Uani 0.818(2) 1 d PD A 1
F3 F 0.68868(16) -0.3346(2) 0.75167(16) 0.0421(6) Uani 0.818(2) 1 d PD A 1
O1 O 0.62149(14) -0.0723(2) 0.77839(13) 0.0225(4) Uani 0.818(2) 1 d P A 1
Ti1C Ti 0.7721(3) 0.0231(3) 0.74828(18) 0.0278(8) Uiso 0.182(2) 1 d P A 2
C1F C 0.7041(9) -0.1625(13) 0.7687(10) 0.037(3) Uiso 0.182(2) 1 d PD A 2
C2F C 0.7373(12) -0.2874(13) 0.7700(13) 0.046(4) Uiso 0.182(2) 1 d PD A 2
F1F F 0.6131(7) -0.1541(11) 0.7834(6) 0.043(2) Uiso 0.182(2) 1 d PD A 2
F2F F 0.6840(10) -0.3942(15) 0.7773(9) 0.068(4) Uiso 0.182(2) 1 d PD A 2
F3F F 0.8166(10) -0.3334(15) 0.7529(9) 0.057(3) Uiso 0.182(2) 1 d PD A 2
O1F O 0.8797(9) -0.0678(14) 0.7273(8) 0.041(3) Uiso 0.182(2) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2A C1A C5A 108.4(2) . . ?
C2A C1A C6A 123.9(2) . . ?
C5A C1A C6A 126.9(2) . . ?
C2A C1A Ti1C 72.93(16) . . ?
C5A C1A Ti1C 85.97(18) . . ?
C6A C1A Ti1C 116.05(19) . . ?
C2A C1A Ti1 74.12(15) . . ?
C5A C1A Ti1 70.83(14) . . ?
C6A C1A Ti1 129.27(17) . . ?
Ti1C C1A Ti1 16.04(9) . . ?
C1A C2A C3A 107.5(2) . . ?
C1A C2A C7A 125.7(2) . . ?
C3A C2A C7A 126.0(2) . . ?
C1A C2A Ti1C 69.94(16) . . ?
C3A C2A Ti1C 85.87(18) . . ?
C7A C2A Ti1C 118.2(2) . . ?
C1A C2A Ti1 72.88(15) . . ?
C3A C2A Ti1 70.20(14) . . ?
C7A C2A Ti1 130.21(19) . . ?
Ti1C C2A Ti1 16.07(9) . . ?
C4A C3A C2A 108.5(2) . . ?
C4A C3A C8A 125.2(2) . . ?
C2A C3A C8A 126.2(2) . . ?
C4A C3A Ti1 71.63(14) . . ?
C2A C3A Ti1 76.39(15) . . ?
C8A C3A Ti1 120.72(18) . . ?
C4A C3A Ti1C 81.61(17) . . ?
C2A C3A Ti1C 60.69(16) . . ?
C8A C3A Ti1C 125.63(19) . . ?
Ti1 C3A Ti1C 16.06(8) . . ?
C3A C4A C5A 108.1(2) . . ?
C3A C4A C9A 125.4(2) . . ?
C5A C4A C9A 126.4(2) . . ?
C3A C4A Ti1 74.29(15) . . ?
C5A C4A Ti1 74.28(14) . . ?
C9A C4A Ti1 120.34(19) . . ?
C4A C5A C1A 107.6(2) . . ?
C4A C5A C10A 123.5(2) . . ?
C1A C5A C10A 126.6(2) . . ?
C4A C5A Ti1 71.43(14) . . ?
C1A C5A Ti1 75.56(14) . . ?
C10A C5A Ti1 131.94(18) . . ?
C4A C5A Ti1C 82.53(16) . . ?
C1A C5A Ti1C 60.06(15) . . ?
C10A C5A Ti1C 135.40(18) . . ?
Ti1 C5A Ti1C 16.27(8) . . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C4A C9A H9A1 109.5 . . ?
C4A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C4A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C5A C10A C11A 110.8(2) . . ?
C5A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C5B C1B C2B 108.2(2) . . ?
C5B C1B C6B 126.6(2) . . ?
C2B C1B C6B 124.4(2) . . ?
C5B C1B Ti1C 81.23(17) . . ?
C2B C1B Ti1C 81.41(17) . . ?
C6B C1B Ti1C 112.6(2) . . ?
C5B C1B Ti1 72.22(14) . . ?
C2B C1B Ti1 73.42(14) . . ?
C6B C1B Ti1 128.0(2) . . ?
Ti1C C1B Ti1 15.34(9) . . ?
C3B C2B C1B 108.0(2) . . ?
C3B C2B C7B 126.0(2) . . ?
C1B C2B C7B 125.5(2) . . ?
C3B C2B Ti1C 86.04(17) . . ?
C1B C2B Ti1C 62.50(16) . . ?
C7B C2B Ti1C 123.3(2) . . ?
C3B C2B Ti1 70.14(14) . . ?
C1B C2B Ti1 73.48(14) . . ?
C7B C2B Ti1 128.84(19) . . ?
Ti1C C2B Ti1 16.58(8) . . ?
C2B C3B C4B 107.9(2) . . ?
C2B C3B C8B 125.5(2) . . ?
C4B C3B C8B 126.3(2) . . ?
C2B C3B Ti1 76.38(15) . . ?
C4B C3B Ti1 70.62(15) . . ?
C8B C3B Ti1 123.55(18) . . ?
C2B C3B Ti1C 62.26(15) . . ?
C4B C3B Ti1C 73.29(16) . . ?
C8B C3B Ti1C 134.4(2) . . ?
Ti1 C3B Ti1C 14.81(7) . . ?
C5B C4B C3B 108.0(2) . . ?
C5B C4B C9B 127.2(2) . . ?
C3B C4B C9B 124.6(3) . . ?
C5B C4B Ti1 76.94(15) . . ?
C3B C4B Ti1 74.68(15) . . ?
C9B C4B Ti1 118.36(17) . . ?
C5B C4B Ti1C 63.13(15) . . ?
C3B C4B Ti1C 75.79(16) . . ?
C9B C4B Ti1C 130.31(19) . . ?
Ti1 C4B Ti1C 14.86(7) . . ?
C1B C5B C4B 107.8(2) . . ?
C1B C5B C10B 125.1(2) . . ?
C4B C5B C10B 125.3(2) . . ?
C1B C5B Ti1C 62.71(16) . . ?
C4B C5B Ti1C 84.73(17) . . ?
C10B C5B Ti1C 129.3(2) . . ?
C1B C5B Ti1 74.59(14) . . ?
C4B C5B Ti1 68.94(14) . . ?
C10B C5B Ti1 133.97(18) . . ?
Ti1C C5B Ti1 16.78(8) . . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C4B C9B H9B1 109.5 . . ?
C4B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C4B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C10B C11B 110.9(2) . . ?
C5B C10B H10C 109.5 . . ?
C11B C10B H10C 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C11B C10B H10D 109.5 . . ?
H10C C10B H10D 108.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1 Ti1 C1 92.44(10) . . ?
O1 Ti1 C4B 91.72(9) . . ?
C1 Ti1 C4B 129.49(10) . . ?
O1 Ti1 C4A 76.82(9) . . ?
C1 Ti1 C4A 117.92(10) . . ?
C4B Ti1 C4A 112.02(9) . . ?
O1 Ti1 C3B 78.79(9) . . ?
C1 Ti1 C3B 97.59(10) . . ?
C4B Ti1 C3B 34.70(8) . . ?
C4A Ti1 C3B 137.25(9) . . ?
O1 Ti1 C3A 80.72(9) . . ?
C1 Ti1 C3A 84.06(10) . . ?
C4B Ti1 C3A 146.10(9) . . ?
C4A Ti1 C3A 34.08(9) . . ?
C3B Ti1 C3A 159.49(9) . . ?
O1 Ti1 C5A 107.38(9) . . ?
C1 Ti1 C5A 130.39(10) . . ?
C4B Ti1 C5A 95.67(9) . . ?
C4A Ti1 C5A 34.29(8) . . ?
C3B Ti1 C5A 130.21(9) . . ?
C3A Ti1 C5A 56.38(8) . . ?
O1 Ti1 C5B 125.84(9) . . ?
C1 Ti1 C5B 119.71(10) . . ?
C4B Ti1 C5B 34.12(9) . . ?
C4A Ti1 C5B 115.33(9) . . ?
C3B Ti1 C5B 56.28(9) . . ?
C3A Ti1 C5B 139.56(8) . . ?
C5A Ti1 C5B 84.72(8) . . ?
O1 Ti1 C1A 131.90(9) . . ?
C1 Ti1 C1A 100.84(10) . . ?
C4B Ti1 C1A 112.94(9) . . ?
C4A Ti1 C1A 56.04(8) . . ?
C3B Ti1 C1A 142.73(9) . . ?
C3A Ti1 C1A 55.48(8) . . ?
C5A Ti1 C1A 33.61(8) . . ?
C5B Ti1 C1A 86.47(9) . . ?
O1 Ti1 C2B 102.86(9) . . ?
C1 Ti1 C2B 73.68(10) . . ?
C4B Ti1 C2B 56.37(8) . . ?
C4A Ti1 C2B 168.37(9) . . ?
C3B Ti1 C2B 33.48(8) . . ?
C3A Ti1 C2B 157.53(9) . . ?
C5A Ti1 C2B 139.25(8) . . ?
C5B Ti1 C2B 55.24(8) . . ?
C1A Ti1 C2B 125.24(8) . . ?
O1 Ti1 C1B 133.79(9) . . ?
C1 Ti1 C1B 86.52(10) . . ?
C4B Ti1 C1B 56.24(8) . . ?
C4A Ti1 C1B 142.33(9) . . ?
C3B Ti1 C1B 55.71(8) . . ?
C3A Ti1 C1B 144.63(9) . . ?
C5A Ti1 C1B 108.08(8) . . ?
C5B Ti1 C1B 33.20(8) . . ?
C1A Ti1 C1B 93.34(8) . . ?
C2B Ti1 C1B 33.10(8) . . ?
O1 Ti1 C2A 112.93(9) . . ?
C1 Ti1 C2A 74.77(10) . . ?
C4B Ti1 C2A 145.94(9) . . ?
C4A Ti1 C2A 55.93(8) . . ?
C3B Ti1 C2A 165.89(8) . . ?
C3A Ti1 C2A 33.41(8) . . ?
C5A Ti1 C2A 55.66(8) . . ?
C5B Ti1 C2A 116.84(9) . . ?
C1A Ti1 C2A 33.00(8) . . ?
C2B Ti1 C2A 132.63(8) . . ?
C1B Ti1 C2A 111.27(9) . . ?
C2 C1 F1 110.4(2) . . ?
C2 C1 Ti1 131.8(2) . . ?
F1 C1 Ti1 117.79(18) . . ?
F3 C2 C1 125.2(3) . . ?
F3 C2 F2 109.0(2) . . ?
C1 C2 F2 125.7(3) . . ?
O1F Ti1C C1B 78.5(4) . . ?
O1F Ti1C C1F 92.3(5) . . ?
C1B Ti1C C1F 115.7(5) . . ?
O1F Ti1C C1A 96.5(4) . . ?
C1B Ti1C C1A 113.02(17) . . ?
C1F Ti1C C1A 131.3(5) . . ?
O1F Ti1C C2A 80.9(4) . . ?
C1B Ti1C C2A 140.5(2) . . ?
C1F Ti1C C2A 98.5(5) . . ?
C1A Ti1C C2A 37.13(10) . . ?
O1F Ti1C C5B 111.9(4) . . ?
C1B Ti1C C5B 36.06(10) . . ?
C1F Ti1C C5B 125.1(4) . . ?
C1A Ti1C C5B 95.35(14) . . ?
C2A Ti1C C5B 132.47(16) . . ?
O1F Ti1C C2B 81.9(4) . . ?
C1B Ti1C C2B 36.09(10) . . ?
C1F Ti1C C2B 79.7(5) . . ?
C1A Ti1C C2B 148.95(17) . . ?
C2A Ti1C C2B 162.61(19) . . ?
C5B Ti1C C2B 57.70(11) . . ?
O1F Ti1C C5A 130.4(4) . . ?
C1B Ti1C C5A 116.47(15) . . ?
C1F Ti1C C5A 117.0(4) . . ?
C1A Ti1C C5A 33.96(9) . . ?
C2A Ti1C C5A 57.14(11) . . ?
C5B Ti1C C5A 84.07(12) . . ?
C2B Ti1C C5A 138.99(15) . . ?
O1F Ti1C C3A 105.1(4) . . ?
C1B Ti1C C3A 169.08(16) . . ?
C1F Ti1C C3A 74.8(4) . . ?
C1A Ti1C C3A 56.63(10) . . ?
C2A Ti1C C3A 33.44(9) . . ?
C5B Ti1C C3A 135.97(15) . . ?
C2B Ti1C C3A 153.74(17) . . ?
C5A Ti1C C3A 53.31(10) . . ?
O1F Ti1C C4B 132.4(4) . . ?
C1B Ti1C C4B 55.85(11) . . ?
C1F Ti1C C4B 95.6(4) . . ?
C1A Ti1C C4B 112.16(15) . . ?
C2A Ti1C C4B 143.14(16) . . ?
C5B Ti1C C4B 32.14(9) . . ?
C2B Ti1C C4B 53.87(10) . . ?
C5A Ti1C C4B 86.13(12) . . ?
C3A Ti1C C4B 122.35(16) . . ?
O1F Ti1C C3B 112.6(4) . . ?
C1B Ti1C C3B 55.36(11) . . ?
C1F Ti1C C3B 71.8(4) . . ?
C1A Ti1C C3B 143.06(16) . . ?
C2A Ti1C C3B 163.12(19) . . ?
C5B Ti1C C3B 53.59(10) . . ?
C2B Ti1C C3B 31.69(8) . . ?
C5A Ti1C C3B 114.22(14) . . ?
C3A Ti1C C3B 129.81(17) . . ?
C4B Ti1C C3B 30.92(8) . . ?
C2F C1F F1F 113.3(12) . . ?
C2F C1F Ti1C 129.4(10) . . ?
F1F C1F Ti1C 117.3(9) . . ?
F3F C2F C1F 129.8(15) . . ?
F3F C2F F2F 106.4(12) . . ?
C1F C2F F2F 123.0(14) . . ?
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
C1A C2A 1.418(4) . ?
C1A C5A 1.423(3) . ?
C1A C6A 1.515(3) . ?
C1A Ti1C 2.207(4) . ?
C1A Ti1 2.488(3) . ?
C2A C3A 1.419(3) . ?
C2A C7A 1.502(4) . ?
C2A Ti1C 2.246(4) . ?
C2A Ti1 2.504(3) . ?
C3A C4A 1.411(4) . ?
C3A C8A 1.513(3) . ?
C3A Ti1 2.424(3) . ?
C3A Ti1C 2.568(4) . ?
C4A C5A 1.420(3) . ?
C4A C9A 1.513(4) . ?
C4A Ti1 2.390(3) . ?
C5A C10A 1.507(3) . ?
C5A Ti1 2.427(2) . ?
C5A Ti1C 2.540(4) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C11A 1.524(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C1B C5B 1.417(3) . ?
C1B C2B 1.421(3) . ?
C1B C6B 1.496(4) . ?
C1B Ti1C 2.139(4) . ?
C1B Ti1 2.495(3) . ?
C2B C3B 1.416(3) . ?
C2B C7B 1.502(3) . ?
C2B Ti1C 2.385(4) . ?
C2B Ti1 2.494(2) . ?
C3B C4B 1.425(3) . ?
C3B C8B 1.496(4) . ?
C3B Ti1 2.414(3) . ?
C3B Ti1C 2.688(4) . ?
C4B C5B 1.419(4) . ?
C4B C9B 1.511(3) . ?
C4B Ti1 2.361(3) . ?
C4B Ti1C 2.656(4) . ?
C5B C10B 1.505(3) . ?
C5B Ti1C 2.379(4) . ?
C5B Ti1 2.464(2) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B C11B 1.533(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
Ti1 O1 1.873(2) . ?
Ti1 C1 2.175(3) . ?
C1 C2 1.331(4) . ?
C1 F1 1.395(3) . ?
C2 F3 1.329(4) . ?
C2 F2 1.344(4) . ?
Ti1C O1F 1.899(13) . ?
Ti1C C1F 2.168(14) . ?
C1F C2F 1.333(10) . ?
C1F F1F 1.387(9) . ?
C2F F3F 1.325(10) . ?
C2F F2F 1.337(10) . ?
