#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/20/2212048.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_2212048
loop_
_publ_author_name
'Krempner, Clemens'
'Weichert, Katja'
'Reinke, Helmut'
_publ_section_title
5,5-Dimethyl-2,2-bis(pentafluorophenyl)-4,4,6,6-tetrakis(trimethylsilyl)-1,3-dioxa-4,5,6-trisila-2-titanacyclohexane
_journal_coeditor_code           BT2222
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m356
_journal_page_last               m357
_journal_paper_doi               10.1107/S1600536806054547
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti (C6 F5)2 (C14 H42 O2 Si7)]'
_chemical_formula_moiety         'C26 H42 F10 O2 Si7 Ti'
_chemical_formula_sum            'C26 H42 F10 O2 Si7 Ti'
_chemical_formula_weight         821.13
_chemical_name_systematic
;
5,5-Dimethyl-2,2-bis(pentafluorophenyl)-4,4,6,6-tetrakis(trimethylsilyl)-
1,3-dioxa-4,5,6-trisila-2-titanacyclohexane
;
_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                 102.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3299(2)
_cell_length_b                   19.1104(3)
_cell_length_c                   19.7235(4)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.22
_cell_measurement_theta_min      2.71
_cell_volume                     4176.58(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+3.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6528
_reflns_number_total             7359
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2222.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212048
_cod_database_fobs_code          2212048
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_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
Ti Ti1 0.27295(3) 0.512686(19) 0.23102(2) 0.03294(11) Uani d . 1
Si Si1 0.41862(7) 0.74991(4) 0.27561(4) 0.04606(17) Uani d . 1
Si Si2 0.27059(5) 0.68266(3) 0.20236(3) 0.03057(14) Uani d . 1
Si Si3 0.07561(7) 0.69010(3) 0.22993(5) 0.0511(2) Uani d . 1
Si Si4 0.00705(5) 0.57465(3) 0.24422(3) 0.03239(14) Uani d . 1
Si Si5 -0.14650(6) 0.53884(4) 0.15109(3) 0.04102(16) Uani d . 1
Si Si6 0.27251(7) 0.70754(4) 0.08555(3) 0.04375(17) Uani d . 1
Si Si7 -0.03101(6) 0.55274(4) 0.35522(3) 0.04411(17) Uani d . 1
F F1 0.10949(19) 0.37976(10) 0.15847(12) 0.0863(6) Uani d . 1
F F2 0.1349(2) 0.28910(9) 0.05826(11) 0.0870(6) Uani d . 1
F F3 0.32395(19) 0.30126(10) -0.00461(9) 0.0775(5) Uani d . 1
F F4 0.48586(18) 0.40658(12) 0.03042(11) 0.0893(6) Uani d . 1
F F5 0.45982(15) 0.49815(10) 0.12999(10) 0.0730(5) Uani d . 1
F F6 0.22304(18) 0.39474(11) 0.33595(15) 0.1071(9) Uani d . 1
F F7 0.3459(2) 0.34675(14) 0.45957(15) 0.1243(10) Uani d . 1
F F8 0.5698(2) 0.39617(12) 0.51351(10) 0.0908(7) Uani d . 1
F F9 0.66876(19) 0.49429(13) 0.44520(12) 0.1002(7) Uani d . 1
F F10 0.54701(15) 0.54297(11) 0.32243(10) 0.0834(6) Uani d . 1
O O1 0.31779(13) 0.59759(7) 0.21466(8) 0.0364(3) Uani d . 1
O O2 0.12400(13) 0.51898(7) 0.24056(8) 0.0361(3) Uani d . 1
C C1 0.3980(3) 0.84267(14) 0.24688(17) 0.0621(8) Uani d . 1
H H1A 0.4495 0.8729 0.2809 0.093 Uiso calc R 1
H H1B 0.3134 0.8561 0.2429 0.093 Uiso calc R 1
H H1C 0.4204 0.8479 0.2017 0.093 Uiso calc R 1
C C2 0.5723(3) 0.7211(2) 0.2679(3) 0.1003(15) Uani d . 1
H H2A 0.5829 0.7293 0.2205 0.150 Uiso calc R 1
H H2B 0.5819 0.6712 0.2787 0.150 Uiso calc R 1
H H2C 0.6330 0.7478 0.3004 0.150 Uiso calc R 1
C C3 0.4065(5) 0.7422(3) 0.36862(18) 0.128(2) Uani d . 1
H H3A 0.3972 0.6929 0.3800 0.192 Uiso calc R 1
H H3B 0.3362 0.7687 0.3760 0.192 Uiso calc R 1
H H3C 0.4797 0.7611 0.3985 0.192 Uiso calc R 1
C C4 0.0820(5) 0.7412(2) 0.3122(3) 0.127(2) Uani d . 1
H H4A 0.1112 0.7887 0.3064 0.190 Uiso calc R 1
H H4B 0.1370 0.7180 0.3505 0.190 Uiso calc R 1
H H4C 0.0011 0.7437 0.3225 0.190 Uiso calc R 1
C C5 -0.0335(3) 0.73686(19) 0.1581(3) 0.1117(18) Uani d . 1
H H5A -0.1145 0.7363 0.1684 0.168 Uiso calc R 1
H H5B -0.0352 0.7130 0.1140 0.168 Uiso calc R 1
H H5C -0.0073 0.7854 0.1550 0.168 Uiso calc R 1
C C6 -0.0898(3) 0.54608(17) 0.06869(14) 0.0577(7) Uani d . 1
H H6A -0.0168 0.5176 0.0723 0.086 Uiso calc R 1
H H6B -0.0710 0.5951 0.0608 0.086 Uiso calc R 1
H H6C -0.1519 0.5293 0.0299 0.086 Uiso calc R 1
C C7 -0.2845(3) 0.59348(19) 0.14792(19) 0.0724(9) Uani d . 1
H H7A -0.3474 0.5790 0.1084 0.109 Uiso calc R 1
H H7B -0.2647 0.6429 0.1428 0.109 Uiso calc R 1
H H7C -0.3137 0.5872 0.1909 0.109 Uiso calc R 1
C C8 -0.1847(3) 0.44521(16) 0.16234(16) 0.0669(8) Uani d . 1
H H8A -0.2151 0.4399 0.2051 0.100 Uiso calc R 1
H H8B -0.1122 0.4164 0.1652 0.100 Uiso calc R 1
H H8C -0.2467 0.4301 0.1227 0.100 Uiso calc R 1
C C9 0.4336(3) 0.7204(2) 0.07805(18) 0.0803(10) Uani d . 1
H H9A 0.4798 0.6778 0.0933 0.120 Uiso calc R 1
H H9B 0.4685 0.7598 0.1073 0.120 Uiso calc R 1
H H9C 0.4366 0.7303 0.0297 0.120 Uiso calc R 1
C C10 0.1902(4) 0.7900(2) 0.0557(2) 0.0998(14) Uani d . 1
H H10A 0.2083 0.8043 0.0113 0.150 Uiso calc R 1
H H10B 0.2158 0.8269 0.0902 0.150 Uiso calc R 1
H H10C 0.1032 0.7822 0.0500 0.150 Uiso calc R 1
C C11 0.2112(4) 0.6325(2) 0.02962(17) 0.0899(12) Uani d . 1
H H11A 0.1254 0.6268 0.0298 0.135 Uiso calc R 1
H H11B 0.2550 0.5898 0.0473 0.135 Uiso calc R 1
H H11C 0.2210 0.6413 -0.0179 0.135 Uiso calc R 1
C C12 -0.1428(3) 0.61560(19) 0.37747(19) 0.0753(9) Uani d . 1
H H12A -0.2196 0.6108 0.3441 0.113 Uiso calc R 1
H H12B -0.1124 0.6635 0.3758 0.113 Uiso calc R 1
H H12C -0.1551 0.6056 0.4242 0.113 Uiso calc R 1
C C13 -0.0880(4) 0.46124(17) 0.35791(17) 0.0810(11) Uani d . 1
H H13A -0.0904 0.4488 0.4058 0.122 Uiso calc R 1
H H13B -0.0341 0.4290 0.3403 0.122 Uiso calc R 1
H H13C -0.1694 0.4579 0.3290 0.122 Uiso calc R 1
C C14 0.1156(3) 0.5602(2) 0.41908(17) 0.0862(11) Uani d . 1
H H14A 0.1027 0.5509 0.4658 0.129 Uiso calc R 1
H H14B 0.1480 0.6076 0.4173 0.129 Uiso calc R 1
H H14C 0.1731 0.5262 0.4076 0.129 Uiso calc R 1
C C15 0.2837(2) 0.44308(12) 0.14786(12) 0.0399(5) Uani d . 1
C C16 0.2040(3) 0.38830(13) 0.12766(14) 0.0500(6) Uani d . 1
C C17 0.2159(3) 0.34076(13) 0.07700(15) 0.0532(7) Uani d . 1
C C18 0.3112(3) 0.34706(14) 0.04469(13) 0.0534(7) Uani d . 1
C C19 0.3925(2) 0.40064(16) 0.06223(14) 0.0534(7) Uani d . 1
C C20 0.3768(2) 0.44675(14) 0.11308(13) 0.0465(6) Uani d . 1
C C21 0.3792(2) 0.47195(12) 0.32502(13) 0.0408(5) Uani d . 1
C C22 0.3336(3) 0.42099(14) 0.36217(17) 0.0598(7) Uani d . 1
C C23 0.3954(3) 0.39551(16) 0.42515(18) 0.0693(9) Uani d . 1
C C24 0.5081(3) 0.42040(16) 0.45225(15) 0.0605(8) Uani d . 1
C C25 0.5585(3) 0.46968(16) 0.41739(15) 0.0578(7) Uani d . 1
C C26 0.4933(2) 0.49431(14) 0.35503(13) 0.0477(6) Uani d . 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_publ_flag
O2 Ti1 O1 106.33(7) y
O2 Ti1 C15 109.77(8) y
O1 Ti1 C15 111.75(8) y
O2 Ti1 C21 108.35(8) ?
O1 Ti1 C21 111.43(8) ?
C15 Ti1 C21 109.12(9) y
C1 Si1 C2 108.45(18) ?
C1 Si1 C3 110.0(2) ?
C2 Si1 C3 108.5(2) ?
C1 Si1 Si2 107.78(10) ?
C2 Si1 Si2 110.33(12) ?
C3 Si1 Si2 111.68(13) ?
O1 Si2 Si1 105.66(6) ?
O1 Si2 Si6 105.29(6) ?
Si1 Si2 Si6 109.82(3) ?
O1 Si2 Si3 107.50(6) ?
Si1 Si2 Si3 113.73(4) ?
Si6 Si2 Si3 114.10(4) ?
C4 Si3 C5 107.5(2) ?
C4 Si3 Si4 109.55(13) ?
C5 Si3 Si4 110.34(12) ?
C4 Si3 Si2 110.86(14) ?
C5 Si3 Si2 110.37(13) ?
Si4 Si3 Si2 108.23(3) ?
O2 Si4 Si5 103.83(6) ?
O2 Si4 Si7 102.83(6) ?
Si5 Si4 Si7 115.15(3) ?
O2 Si4 Si3 107.28(6) ?
Si5 Si4 Si3 112.60(4) ?
Si7 Si4 Si3 113.78(4) ?
C8 Si5 C7 109.07(16) ?
C8 Si5 C6 107.70(15) ?
C7 Si5 C6 111.43(15) ?
C8 Si5 Si4 109.76(10) ?
C7 Si5 Si4 109.91(12) ?
C6 Si5 Si4 108.92(10) ?
C11 Si6 C10 111.4(2) ?
C11 Si6 C9 107.68(18) ?
C10 Si6 C9 107.2(2) ?
C11 Si6 Si2 110.31(12) ?
C10 Si6 Si2 111.92(12) ?
C9 Si6 Si2 108.10(12) ?
C12 Si7 C13 109.93(18) ?
C12 Si7 C14 110.12(17) ?
C13 Si7 C14 108.5(2) ?
C12 Si7 Si4 111.69(12) ?
C13 Si7 Si4 108.91(10) ?
C14 Si7 Si4 107.65(13) ?
Si2 O1 Ti1 144.29(10) ?
Si4 O2 Ti1 145.44(9) ?
Si1 C1 H1A 109.5 ?
Si1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
Si1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
Si1 C2 H2A 109.5 ?
Si1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
Si1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
Si1 C3 H3A 109.5 ?
Si1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
Si1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
Si3 C4 H4A 109.5 ?
Si3 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
Si3 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
Si3 C5 H5A 109.5 ?
Si3 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
Si3 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
Si5 C6 H6A 109.5 ?
Si5 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
Si5 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
Si5 C7 H7A 109.5 ?
Si5 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
Si5 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
Si5 C8 H8A 109.5 ?
Si5 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
Si5 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
Si6 C9 H9A 109.5 ?
Si6 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
Si6 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
Si6 C10 H10A 109.5 ?
Si6 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
Si6 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
Si6 C11 H11A 109.5 ?
Si6 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
Si6 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
Si7 C12 H12A 109.5 ?
Si7 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
Si7 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
Si7 C13 H13A 109.5 ?
Si7 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
Si7 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
Si7 C14 H14A 109.5 ?
Si7 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
Si7 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C20 C15 C16 114.6(2) ?
C20 C15 Ti1 121.64(18) ?
C16 C15 Ti1 123.58(18) ?
F1 C16 C17 117.0(2) ?
F1 C16 C15 119.6(2) ?
C17 C16 C15 123.4(2) ?
F2 C17 C18 119.7(2) ?
F2 C17 C16 121.3(3) ?
C18 C17 C16 119.0(3) ?
F3 C18 C17 119.7(3) ?
F3 C18 C19 120.2(3) ?
C17 C18 C19 120.1(2) ?
F4 C19 C18 119.9(2) ?
F4 C19 C20 121.4(3) ?
C18 C19 C20 118.7(2) ?
F5 C20 C15 118.7(2) ?
F5 C20 C19 117.1(2) ?
C15 C20 C19 124.1(2) ?
C26 C21 C22 114.4(2) ?
C26 C21 Ti1 124.77(18) ?
C22 C21 Ti1 120.82(19) ?
F6 C22 C23 118.0(3) ?
F6 C22 C21 118.6(3) ?
C23 C22 C21 123.4(3) ?
F7 C23 C24 120.0(3) ?
F7 C23 C22 120.9(3) ?
C24 C23 C22 119.1(3) ?
F8 C24 C25 119.9(3) ?
F8 C24 C23 120.1(3) ?
C25 C24 C23 120.1(3) ?
F9 C25 C24 119.3(3) ?
F9 C25 C26 121.7(3) ?
C24 C25 C26 118.9(3) ?
F10 C26 C21 119.2(2) ?
F10 C26 C25 116.7(2) ?
C21 C26 C25 124.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O2 1.7408(15) y
Ti1 O1 1.7503(15) y
Ti1 C15 2.135(2) y
Ti1 C21 2.136(2) y
Si1 C1 1.861(3) ?
Si1 C2 1.862(4) ?
Si1 C3 1.874(4) ?
Si1 Si2 2.3540(8) y
Si2 O1 1.7127(15) y
Si2 Si6 2.3571(8) ?
Si2 Si3 2.3869(9) y
Si3 C4 1.882(4) ?
Si3 C5 1.898(4) ?
Si3 Si4 2.3753(9) y
Si4 O2 1.7125(15) y
Si4 Si5 2.3528(9) ?
Si4 Si7 2.3554(9) ?
Si5 C8 1.865(3) ?
Si5 C7 1.870(3) ?
Si5 C6 1.873(3) ?
Si6 C11 1.853(3) ?
Si6 C10 1.863(3) ?
Si6 C9 1.877(3) ?
Si7 C12 1.863(3) ?
Si7 C13 1.869(3) ?
Si7 C14 1.869(3) ?
F1 C16 1.347(3) ?
F2 C17 1.346(3) ?
F3 C18 1.338(3) ?
F4 C19 1.343(3) ?
F5 C20 1.353(3) ?
F6 C22 1.349(3) ?
F7 C23 1.342(3) ?
F8 C24 1.346(3) ?
F9 C25 1.340(3) ?
F10 C26 1.346(3) ?
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C5 H5C 0.9800 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
C7 H7A 0.9800 ?
C7 H7B 0.9800 ?
C7 H7C 0.9800 ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C10 H10C 0.9800 ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C11 H11C 0.9800 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C13 H13C 0.9800 ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C14 H14C 0.9800 ?
C15 C20 1.374(3) ?
C15 C16 1.386(4) ?
C16 C17 1.378(4) ?
C17 C18 1.369(4) ?
C18 C19 1.373(4) ?
C19 C20 1.374(4) ?
C21 C26 1.373(4) ?
C21 C22 1.381(4) ?
C22 C23 1.381(4) ?
C23 C24 1.363(5) ?
C24 C25 1.360(4) ?
C25 C26 1.379(4) ?
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_publ_flag
C1 Si1 Si2 O1 163.80(12) ?
C2 Si1 Si2 O1 45.56(18) ?
C3 Si1 Si2 O1 -75.2(2) ?
C1 Si1 Si2 Si6 50.72(11) ?
C2 Si1 Si2 Si6 -67.52(18) ?
C3 Si1 Si2 Si6 171.7(2) ?
C1 Si1 Si2 Si3 -78.52(11) ?
C2 Si1 Si2 Si3 163.24(17) ?
C3 Si1 Si2 Si3 42.5(2) ?
O1 Si2 Si3 C4 110.27(18) ?
Si1 Si2 Si3 C4 -6.33(18) ?
Si6 Si2 Si3 C4 -133.38(18) ?
O1 Si2 Si3 C5 -130.74(17) ?
Si1 Si2 Si3 C5 112.66(16) ?
Si6 Si2 Si3 C5 -14.38(16) ?
O1 Si2 Si3 Si4 -9.90(7) y
Si1 Si2 Si3 Si4 -126.50(4) ?
Si6 Si2 Si3 Si4 106.45(4) ?
C4 Si3 Si4 O2 -114.16(19) ?
C5 Si3 Si4 O2 127.68(18) ?
Si2 Si3 Si4 O2 6.83(7) y
C4 Si3 Si4 Si5 132.22(19) ?
C5 Si3 Si4 Si5 14.06(17) ?
Si2 Si3 Si4 Si5 -106.79(4) ?
C4 Si3 Si4 Si7 -1.14(19) ?
C5 Si3 Si4 Si7 -119.30(17) ?
Si2 Si3 Si4 Si7 119.85(4) ?
O2 Si4 Si5 C8 58.96(13) ?
Si7 Si4 Si5 C8 -52.65(12) ?
Si3 Si4 Si5 C8 174.66(12) ?
O2 Si4 Si5 C7 178.92(13) ?
Si7 Si4 Si5 C7 67.31(13) ?
Si3 Si4 Si5 C7 -65.37(13) ?
O2 Si4 Si5 C6 -58.74(12) ?
Si7 Si4 Si5 C6 -170.34(11) ?
Si3 Si4 Si5 C6 56.97(11) ?
O1 Si2 Si6 C11 41.81(17) ?
Si1 Si2 Si6 C11 155.13(16) ?
Si3 Si2 Si6 C11 -75.82(16) ?
O1 Si2 Si6 C10 166.51(19) ?
Si1 Si2 Si6 C10 -80.17(18) ?
Si3 Si2 Si6 C10 48.87(18) ?
O1 Si2 Si6 C9 -75.69(15) ?
Si1 Si2 Si6 C9 37.63(14) ?
Si3 Si2 Si6 C9 166.68(14) ?
O2 Si4 Si7 C12 172.53(14) ?
Si5 Si4 Si7 C12 -75.27(13) ?
Si3 Si4 Si7 C12 56.86(13) ?
O2 Si4 Si7 C13 -65.87(16) ?
Si5 Si4 Si7 C13 46.33(15) ?
Si3 Si4 Si7 C13 178.46(15) ?
O2 Si4 Si7 C14 51.53(15) ?
Si5 Si4 Si7 C14 163.72(14) ?
Si3 Si4 Si7 C14 -64.14(15) ?
Si1 Si2 O1 Ti1 131.30(15) ?
Si6 Si2 O1 Ti1 -112.49(16) ?
Si3 Si2 O1 Ti1 9.52(18) ?
O2 Ti1 O1 Si2 -2.55(19) ?
C15 Ti1 O1 Si2 117.21(17) ?
C21 Ti1 O1 Si2 -120.41(17) ?
Si5 Si4 O2 Ti1 119.87(17) ?
Si7 Si4 O2 Ti1 -119.80(17) ?
Si3 Si4 O2 Ti1 0.45(19) ?
O1 Ti1 O2 Si4 -4.4(2) ?
C15 Ti1 O2 Si4 -125.46(17) ?
C21 Ti1 O2 Si4 115.47(18) ?
O2 Ti1 C15 C20 156.52(19) ?
O1 Ti1 C15 C20 38.8(2) ?
C21 Ti1 C15 C20 -84.9(2) ?
O2 Ti1 C15 C16 -28.0(2) ?
O1 Ti1 C15 C16 -145.7(2) ?
C21 Ti1 C15 C16 90.6(2) ?
C20 C15 C16 F1 179.9(2) ?
Ti1 C15 C16 F1 4.1(4) ?
C20 C15 C16 C17 0.2(4) ?
Ti1 C15 C16 C17 -175.6(2) ?
F1 C16 C17 F2 1.4(4) ?
C15 C16 C17 F2 -178.8(3) ?
F1 C16 C17 C18 -179.5(3) ?
C15 C16 C17 C18 0.3(4) ?
F2 C17 C18 F3 -0.9(4) ?
C16 C17 C18 F3 180.0(2) ?
F2 C17 C18 C19 178.4(3) ?
C16 C17 C18 C19 -0.8(4) ?
F3 C18 C19 F4 -0.8(4) ?
C17 C18 C19 F4 180.0(3) ?
F3 C18 C19 C20 -180.0(2) ?
C17 C18 C19 C20 0.8(4) ?
C16 C15 C20 F5 -179.2(2) ?
Ti1 C15 C20 F5 -3.4(3) ?
C16 C15 C20 C19 -0.2(4) ?
Ti1 C15 C20 C19 175.7(2) ?
F4 C19 C20 F5 -0.4(4) ?
C18 C19 C20 F5 178.8(2) ?
F4 C19 C20 C15 -179.5(3) ?
C18 C19 C20 C15 -0.3(4) ?
O2 Ti1 C21 C26 -140.2(2) ?
O1 Ti1 C21 C26 -23.6(2) ?
C15 Ti1 C21 C26 100.3(2) ?
O2 Ti1 C21 C22 37.4(2) ?
O1 Ti1 C21 C22 154.1(2) ?
C15 Ti1 C21 C22 -82.1(2) ?
C26 C21 C22 F6 -178.6(3) ?
Ti1 C21 C22 F6 3.5(4) ?
C26 C21 C22 C23 1.6(4) ?
Ti1 C21 C22 C23 -176.2(2) ?
F6 C22 C23 F7 -0.9(5) ?
C21 C22 C23 F7 178.9(3) ?
F6 C22 C23 C24 179.0(3) ?
C21 C22 C23 C24 -1.2(5) ?
F7 C23 C24 F8 -0.1(5) ?
C22 C23 C24 F8 -179.9(3) ?
F7 C23 C24 C25 179.8(3) ?
C22 C23 C24 C25 0.0(5) ?
F8 C24 C25 F9 -1.0(4) ?
C23 C24 C25 F9 179.1(3) ?
F8 C24 C25 C26 -179.4(3) ?
C23 C24 C25 C26 0.7(5) ?
C22 C21 C26 F10 178.8(3) ?
Ti1 C21 C26 F10 -3.5(4) ?
C22 C21 C26 C25 -0.9(4) ?
Ti1 C21 C26 C25 176.9(2) ?
F9 C25 C26 F10 1.8(4) ?
C24 C25 C26 F10 -179.9(3) ?
F9 C25 C26 C21 -178.6(3) ?
C24 C25 C26 C21 -0.3(5) ?
loop_
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_cod_related_entry_code
1 ChemSpider 24736939
