#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/10/2231035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231035
loop_
_publ_author_name
'Lee, Junseong'
'Kim, Youngjo'
_publ_section_title
;
 μ-Oxido-bis[bis(pentafluorophenolato)(η⁵-pentamethylcyclopentadienyl)titanium(IV)]
;
_journal_coeditor_code           BX2364
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1147
_journal_paper_doi               10.1107/S1600536811029357
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti2 (C10 H15)2 (C6 F5 O)4 O]'
_chemical_formula_moiety         'C44 H30 F20 O5 Ti2'
_chemical_formula_sum            'C44 H30 F20 O5 Ti2'
_chemical_formula_weight         1114.48
_chemical_name_systematic
;
μ-Oxido-bis[bis(pentafluorophenolato)(η⁵-\
pentamethylcyclopentadienyl)titanium(IV)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.00(3)
_cell_angle_beta                 109.24(3)
_cell_angle_gamma                97.36(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7472(17)
_cell_length_b                   11.823(2)
_cell_length_c                   12.923(3)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.9
_cell_volume                     1120.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'profile data from /omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12962
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0493
_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)+(0.0747P)²+0.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3892
_reflns_number_total             5069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        1120.6(4)
_cod_database_code               2231035
_cod_database_fobs_code          2231035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.09529(5) 0.15447(4) 0.13341(3) 0.04162(14) Uani d . 1 1 . .
O O1 0.0000 0.0000 0.0000 0.0441(5) Uani d S 1 2 . .
O O2 0.1777(3) 0.1137(2) 0.26188(17) 0.0781(6) Uani d . 1 1 A .
O O3 0.2933(2) 0.22063(19) 0.1261(2) 0.0754(6) Uani d . 1 1 A .
C C1 0.0139(11) 0.3210(8) 0.2536(4) 0.0689(19) Uani d PD 0.824(8) 1 A 1
C C2 -0.1240(12) 0.2120(9) 0.1862(9) 0.068(2) Uani d PD 0.824(8) 1 A 1
C C3 -0.1767(11) 0.1821(8) 0.0620(7) 0.0561(16) Uani d PD 0.824(8) 1 A 1
C C4 -0.0668(9) 0.2698(6) 0.0523(5) 0.0511(10) Uani d PD 0.824(8) 1 A 1
C C5 0.0508(7) 0.3587(4) 0.1715(7) 0.0576(13) Uani d PD 0.824(8) 1 A 1
C C6 0.1057(11) 0.3864(8) 0.3922(4) 0.143(4) Uani d PD 0.824(8) 1 A 1
H H6A 0.0514 0.4471 0.4261 0.215 Uiso calc PR 0.824(8) 1 A 1
H H6B 0.2211 0.4294 0.4154 0.215 Uiso calc PR 0.824(8) 1 A 1
H H6C 0.1028 0.3239 0.4228 0.215 Uiso calc PR 0.824(8) 1 A 1
C C7 -0.2140(9) 0.1381(8) 0.2349(8) 0.125(3) Uani d PD 0.824(8) 1 A 1
H H7A -0.1457 0.1647 0.3198 0.188 Uiso calc PR 0.824(8) 1 A 1
H H7B -0.2318 0.0486 0.1894 0.188 Uiso calc PR 0.824(8) 1 A 1
H H7C -0.3211 0.1547 0.2260 0.188 Uiso calc PR 0.824(8) 1 A 1
C C8 -0.3250(6) 0.0759(5) -0.0432(6) 0.095(2) Uani d PD 0.824(8) 1 A 1
H H8A -0.4250 0.1038 -0.0549 0.142 Uiso calc PR 0.824(8) 1 A 1
H H8B -0.3400 0.0040 -0.0259 0.142 Uiso calc PR 0.824(8) 1 A 1
H H8C -0.3049 0.0518 -0.1162 0.142 Uiso calc PR 0.824(8) 1 A 1
C C9 -0.0767(9) 0.2720(7) -0.0655(5) 0.0956(19) Uani d PD 0.824(8) 1 A 1
H H9A -0.1191 0.1865 -0.1298 0.143 Uiso calc PR 0.824(8) 1 A 1
H H9B 0.0339 0.3104 -0.0556 0.143 Uiso calc PR 0.824(8) 1 A 1
H H9C -0.1513 0.3205 -0.0862 0.143 Uiso calc PR 0.824(8) 1 A 1
C C10 0.1810(6) 0.4768(4) 0.2046(8) 0.118(3) Uani d PD 0.824(8) 1 A 1
H H10A 0.1343 0.5475 0.2204 0.177 Uiso calc PR 0.824(8) 1 A 1
H H10B 0.2136 0.4645 0.1380 0.177 Uiso calc PR 0.824(8) 1 A 1
H H10C 0.2782 0.4940 0.2765 0.177 Uiso calc PR 0.824(8) 1 A 1
C C1A -0.022(4) 0.282(3) 0.2591(15) 0.043(5) Uani d PD 0.176(8) 1 A 2
C C2A -0.155(4) 0.189(2) 0.1539(19) 0.044(9) Uani d PD 0.176(8) 1 A 2
C C3A -0.148(4) 0.201(3) 0.0513(14) 0.050(11) Uani d PD 0.176(8) 1 A 2
C C4A -0.016(3) 0.309(2) 0.094(2) 0.037(5) Uani d PDU 0.176(8) 1 A 2
C C5A 0.061(2) 0.3606(17) 0.224(2) 0.047(5) Uani d PD 0.176(8) 1 A 2
C C6A -0.006(4) 0.304(3) 0.3866(18) 0.105(8) Uani d PDU 0.176(8) 1 A 2
H H6A1 -0.0817 0.3510 0.4074 0.158 Uiso calc PR 0.176(8) 1 A 2
H H6A2 0.1083 0.3520 0.4447 0.158 Uiso calc PR 0.176(8) 1 A 2
H H6A3 -0.0332 0.2238 0.3882 0.158 Uiso calc PR 0.176(8) 1 A 2
C C7A -0.288(3) 0.080(2) 0.139(3) 0.092(7) Uani d PDU 0.176(8) 1 A 2
H H7A1 -0.2506 0.0669 0.2111 0.138 Uiso calc PR 0.176(8) 1 A 2
H H7A2 -0.3035 0.0036 0.0693 0.138 Uiso calc PR 0.176(8) 1 A 2
H H7A3 -0.3929 0.1007 0.1267 0.138 Uiso calc PR 0.176(8) 1 A 2
C C8A -0.278(3) 0.122(2) -0.0793(15) 0.077(7) Uani d PD 0.176(8) 1 A 2
H H8A1 -0.2424 0.1456 -0.1331 0.115 Uiso calc PR 0.176(8) 1 A 2
H H8A2 -0.3850 0.1380 -0.0856 0.115 Uiso calc PR 0.176(8) 1 A 2
H H8A3 -0.2894 0.0335 -0.1019 0.115 Uiso calc PR 0.176(8) 1 A 2
C C9A 0.021(3) 0.357(2) 0.010(2) 0.076(7) Uani d PD 0.176(8) 1 A 2
H H9A1 0.0339 0.2895 -0.0541 0.114 Uiso calc PR 0.176(8) 1 A 2
H H9A2 0.1237 0.4262 0.0551 0.114 Uiso calc PR 0.176(8) 1 A 2
H H9A3 -0.0704 0.3866 -0.0260 0.114 Uiso calc PR 0.176(8) 1 A 2
C C10A 0.204(3) 0.4821(17) 0.310(2) 0.092(7) Uani d PDU 0.176(8) 1 A 2
H H10D 0.1610 0.5542 0.3185 0.138 Uiso calc PR 0.176(8) 1 A 2
H H10E 0.2883 0.4859 0.2784 0.138 Uiso calc PR 0.176(8) 1 A 2
H H10F 0.2537 0.4832 0.3892 0.138 Uiso calc PR 0.176(8) 1 A 2
C C11 0.2320(4) 0.0988(3) 0.3627(2) 0.0592(7) Uani d . 1 1 . .
C C12 0.3854(4) 0.1761(3) 0.4611(3) 0.0705(8) Uani d . 1 1 A .
C C13 0.4441(4) 0.1573(3) 0.5639(3) 0.0803(9) Uani d . 1 1 . .
C C14 0.3539(5) 0.0620(4) 0.5728(3) 0.0799(9) Uani d . 1 1 A .
C C15 0.2040(5) -0.0145(3) 0.4798(3) 0.0792(9) Uani d . 1 1 . .
C C16 0.1435(4) 0.0036(3) 0.3765(3) 0.0714(8) Uani d . 1 1 A .
C C17 0.4133(3) 0.2970(2) 0.1221(3) 0.0570(6) Uani d . 1 1 . .
C C18 0.5478(3) 0.3887(3) 0.2276(3) 0.0613(7) Uani d . 1 1 A .
C C19 0.6739(3) 0.4667(3) 0.2236(3) 0.0653(7) Uani d . 1 1 . .
C C20 0.6712(3) 0.4546(3) 0.1139(3) 0.0641(7) Uani d . 1 1 A .
C C21 0.5425(4) 0.3650(3) 0.0082(3) 0.0639(7) Uani d . 1 1 . .
C C22 0.4165(3) 0.2878(3) 0.0131(3) 0.0627(7) Uani d . 1 1 A .
F F1 -0.0057(3) -0.0725(2) 0.2872(2) 0.1189(8) Uani d . 1 1 . .
F F2 0.1130(3) -0.1077(3) 0.4882(3) 0.1323(10) Uani d . 1 1 A .
F F3 0.4136(3) 0.0438(3) 0.6738(2) 0.1240(9) Uani d . 1 1 . .
F F4 0.5933(3) 0.2317(3) 0.6553(2) 0.1361(11) Uani d . 1 1 A .
F F5 0.4779(3) 0.2697(2) 0.4549(2) 0.1213(9) Uani d . 1 1 . .
F F6 0.5545(3) 0.4040(2) 0.33688(18) 0.0986(7) Uani d . 1 1 . .
F F7 0.7987(3) 0.5554(2) 0.32698(19) 0.1061(7) Uani d . 1 1 A .
F F8 0.7934(3) 0.5323(2) 0.1102(2) 0.0969(7) Uani d . 1 1 . .
F F9 0.5402(3) 0.3521(2) -0.09978(19) 0.1006(7) Uani d . 1 1 A .
F F10 0.2916(2) 0.20016(19) -0.09189(18) 0.0996(7) Uani d . 1 1 . .
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'
Ti Ti 0.2776 0.4457 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O1 Ti1 O2 . 103.35(8)
O1 Ti1 O3 . 104.10(8)
O2 Ti1 O3 . 101.46(11)
O1 Ti1 C3A . 86.0(7)
O2 Ti1 C3A . 132.7(6)
O3 Ti1 C3A . 121.3(6)
O1 Ti1 C4A . 111.5(6)
O2 Ti1 C4A . 139.0(5)
O3 Ti1 C4A . 90.6(4)
C3A Ti1 C4A . 35.3(5)
O1 Ti1 C2 . 106.3(3)
O2 Ti1 C2 . 92.3(2)
O3 Ti1 C2 . 142.6(2)
C3A Ti1 C2 . 41.5(6)
C4A Ti1 C2 . 58.1(4)
O1 Ti1 C4 . 98.28(17)
O2 Ti1 C4 . 146.91(14)
O3 Ti1 C4 . 97.12(18)
C3A Ti1 C4 . 24.9(6)
C4A Ti1 C4 . 13.6(5)
C2 Ti1 C4 . 57.41(19)
O1 Ti1 C2A . 97.6(5)
O2 Ti1 C2A . 97.6(6)
O3 Ti1 C2A . 146.7(6)
C3A Ti1 C2A . 35.2(6)
C4A Ti1 C2A . 57.7(7)
C2 Ti1 C2A . 9.2(5)
C4 Ti1 C2A . 54.5(6)
O1 Ti1 C1 . 139.7(2)
O2 Ti1 C1 . 90.41(18)
O3 Ti1 C1 . 110.0(3)
C3A Ti1 C1 . 58.3(7)
C4A Ti1 C1 . 48.8(5)
C2 Ti1 C1 . 34.5(2)
C4 Ti1 C1 . 57.36(18)
C2A Ti1 C1 . 42.5(5)
O1 Ti1 C3 . 84.26(19)
O2 Ti1 C3 . 123.8(3)
O3 Ti1 C3 . 131.0(3)
C3A Ti1 C3 . 9.7(5)
C4A Ti1 C3 . 43.4(5)
C2 Ti1 C3 . 34.6(2)
C4 Ti1 C3 . 34.26(18)
C2A Ti1 C3 . 27.1(6)
C1 Ti1 C3 . 57.3(2)
O1 Ti1 C1A . 130.9(5)
O2 Ti1 C1A . 82.6(5)
O3 Ti1 C1A . 122.6(5)
C3A Ti1 C1A . 58.6(8)
C4A Ti1 C1A . 58.4(6)
C2 Ti1 C1A . 25.0(5)
C4 Ti1 C1A . 64.3(6)
C2A Ti1 C1A . 34.0(5)
C1 Ti1 C1A . 13.8(4)
C3 Ti1 C1A . 54.9(6)
O1 Ti1 C5A . 143.9(5)
O2 Ti1 C5A . 104.6(6)
O3 Ti1 C5A . 92.2(5)
C3A Ti1 C5A . 58.2(8)
C4A Ti1 C5A . 35.2(4)
C2 Ti1 C5A . 50.5(5)
C4 Ti1 C5A . 47.2(5)
C2A Ti1 C5A . 56.4(7)
C1 Ti1 C5A . 20.7(5)
C3 Ti1 C5A . 61.3(5)
C1A Ti1 C5A . 34.3(5)
Ti1 O1 Ti1 2 180.00(4)
C11 O2 Ti1 . 172.0(2)
C17 O3 Ti1 . 162.14(19)
C2 C1 C5 . 108.2(4)
C2 C1 C6 . 125.0(9)
C5 C1 C6 . 126.7(8)
C2 C1 Ti1 . 71.6(4)
C5 C1 Ti1 . 73.7(3)
C6 C1 Ti1 . 120.8(5)
C1 C2 C3 . 108.5(5)
C1 C2 C7 . 127.7(9)
C3 C2 C7 . 123.7(9)
C1 C2 Ti1 . 73.9(4)
C3 C2 Ti1 . 73.9(5)
C7 C2 Ti1 . 120.9(5)
C4 C3 C2 . 107.7(5)
C4 C3 C8 . 125.3(8)
C2 C3 C8 . 127.0(9)
C4 C3 Ti1 . 72.5(4)
C2 C3 Ti1 . 71.5(5)
C8 C3 Ti1 . 121.9(6)
C3 C4 C5 . 108.5(5)
C3 C4 C9 . 125.4(7)
C5 C4 C9 . 126.1(7)
C3 C4 Ti1 . 73.2(5)
C5 C4 Ti1 . 73.9(3)
C9 C4 Ti1 . 120.9(3)
C1 C5 C4 . 107.0(4)
C1 C5 C10 . 126.4(7)
C4 C5 C10 . 126.5(7)
C1 C5 Ti1 . 71.9(3)
C4 C5 Ti1 . 71.4(3)
C10 C5 Ti1 . 125.5(4)
C2A C1A C5A . 107.1(13)
C2A C1A C6A . 122(2)
C5A C1A C6A . 129(2)
C2A C1A Ti1 . 72.5(19)
C5A C1A Ti1 . 73.3(16)
C6A C1A Ti1 . 130(2)
C1A C2A C3A . 109.5(13)
C1A C2A C7A . 129.5(19)
C3A C2A C7A . 120.9(18)
C1A C2A Ti1 . 73.4(19)
C3A C2A Ti1 . 69(2)
C7A C2A Ti1 . 120(2)
C4A C3A C2A . 107.4(12)
C4A C3A C8A . 126.7(19)
C2A C3A C8A . 125.2(19)
C4A C3A Ti1 . 73.9(17)
C2A C3A Ti1 . 76(2)
C8A C3A Ti1 . 124(3)
C3A C4A C5A . 107.4(11)
C3A C4A C9A . 122.2(18)
C5A C4A C9A . 130.3(18)
C3A C4A Ti1 . 70.8(19)
C5A C4A Ti1 . 74.9(12)
C9A C4A Ti1 . 121.5(13)
C1A C5A C4A . 108.2(12)
C1A C5A C10A . 125.5(19)
C4A C5A C10A . 126.2(19)
C1A C5A Ti1 . 72.4(17)
C4A C5A Ti1 . 70.0(12)
C10A C5A Ti1 . 125.1(16)
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 H10D . 109.5
C5A C10A H10E . 109.5
H10D C10A H10E . 109.5
C5A C10A H10F . 109.5
H10D C10A H10F . 109.5
H10E C10A H10F . 109.5
O2 C11 C16 . 122.5(3)
O2 C11 C12 . 121.9(3)
C16 C11 C12 . 115.6(2)
F5 C12 C13 . 119.0(3)
F5 C12 C11 . 119.3(3)
C13 C12 C11 . 121.7(3)
F4 C13 C14 . 119.4(3)
F4 C13 C12 . 120.0(3)
C14 C13 C12 . 120.6(3)
F3 C14 C15 . 120.3(3)
F3 C14 C13 . 120.1(3)
C15 C14 C13 . 119.6(3)
F2 C15 C14 . 120.1(3)
F2 C15 C16 . 119.5(3)
C14 C15 C16 . 120.3(3)
F1 C16 C15 . 118.8(3)
F1 C16 C11 . 119.1(3)
C15 C16 C11 . 122.2(3)
O3 C17 C22 . 122.4(3)
O3 C17 C18 . 121.9(3)
C22 C17 C18 . 115.7(2)
F6 C18 C19 . 118.4(3)
F6 C18 C17 . 119.6(2)
C19 C18 C17 . 122.0(3)
F7 C19 C20 . 119.6(3)
F7 C19 C18 . 120.2(3)
C20 C19 C18 . 120.2(3)
F8 C20 C21 . 120.2(3)
F8 C20 C19 . 120.1(3)
C21 C20 C19 . 119.7(3)
F9 C21 C20 . 119.8(3)
F9 C21 C22 . 120.4(3)
C20 C21 C22 . 119.8(3)
F10 C22 C21 . 118.7(3)
F10 C22 C17 . 118.6(3)
C21 C22 C17 . 122.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ti1 O1 . 1.8184(11)
Ti1 O2 . 1.8464(19)
Ti1 O3 . 1.854(2)
Ti1 C3A . 2.28(4)
Ti1 C4A . 2.320(19)
Ti1 C2 . 2.336(9)
Ti1 C4 . 2.356(5)
Ti1 C2A . 2.36(4)
Ti1 C1 . 2.365(7)
Ti1 C3 . 2.366(10)
Ti1 C1A . 2.37(3)
Ti1 C5A . 2.38(2)
O1 Ti1 2 1.8184(11)
O2 C11 . 1.318(3)
O3 C17 . 1.321(3)
C1 C2 . 1.394(8)
C1 C5 . 1.404(7)
C1 C6 . 1.518(6)
C2 C3 . 1.400(7)
C2 C7 . 1.529(6)
C3 C4 . 1.391(7)
C3 C8 . 1.500(7)
C4 C5 . 1.415(6)
C4 C9 . 1.506(5)
C5 C10 . 1.501(6)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 H7A . 0.9600
C7 H7B . 0.9600
C7 H7C . 0.9600
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
C10 H10A . 0.9600
C10 H10B . 0.9600
C10 H10C . 0.9600
C1A C2A . 1.385(16)
C1A C5A . 1.403(16)
C1A C6A . 1.521(16)
C2A C3A . 1.405(16)
C2A C7A . 1.524(16)
C3A C4A . 1.395(16)
C3A C8A . 1.516(14)
C4A C5A . 1.421(15)
C4A C9A . 1.510(14)
C5A C10A . 1.515(15)
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 H10D . 0.9600
C10A H10E . 0.9600
C10A H10F . 0.9600
C11 C16 . 1.384(4)
C11 C12 . 1.394(4)
C12 F5 . 1.329(3)
C12 C13 . 1.370(4)
C13 F4 . 1.335(4)
C13 C14 . 1.355(5)
C14 F3 . 1.347(3)
C14 C15 . 1.350(5)
C15 F2 . 1.335(4)
C15 C16 . 1.373(4)
C16 F1 . 1.332(3)
C17 C22 . 1.382(4)
C17 C18 . 1.389(4)
C18 F6 . 1.335(3)
C18 C19 . 1.372(4)
C19 F7 . 1.331(3)
C19 C20 . 1.362(4)
C20 F8 . 1.343(3)
C20 C21 . 1.361(4)
C21 F9 . 1.340(3)
C21 C22 . 1.371(4)
C22 F10 . 1.337(3)
