#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/03/4070341.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_4070341
loop_
_publ_author_name
'Varga, Vojtech'
'Pinkas, Jiří'
'Císařová, Ivana'
'Horáček, Michal'
'Mach, Karel'
_publ_section_title
;
 Pentamethylcyclopentadienylmethyltitanium Silsesquioxanes and Their
 Zwitterionic Complexes with Tris(pentafluorophenyl)borane
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6944
_journal_paper_doi               10.1021/om9007345
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C67 H90 B F15 O12 Si8 Ti, 0.25(C6 H14)'
_chemical_formula_sum            'C68.5 H93.5 B F15 O12 Si8 Ti'
_chemical_formula_weight         1677.36
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.1142(11)
_cell_angle_beta                 92.3741(9)
_cell_angle_gamma                113.0560(11)
_cell_formula_units_Z            2
_cell_length_a                   14.5433(3)
_cell_length_b                   15.8531(3)
_cell_length_c                   19.9883(4)
_cell_measurement_reflns_used    16817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4063.61(15)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68319
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1749
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         18362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+4.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                13352
_reflns_number_total             18362
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om9007345_si_001.cif
_cod_data_source_block           4a
_cod_original_cell_volume        4063.61(14)
_cod_original_formula_sum        'C68.50 H93.50 B F15 O12 Si8 Ti'
_cod_database_code               4070341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ti1 Ti 0.10980(4) 0.12778(3) 0.31097(3) 0.02308(12) Uani 1 1 d . . .
Si1 Si 0.22194(6) 0.07992(5) 0.16993(4) 0.02391(17) Uani 1 1 d . . .
Si2 Si 0.19238(6) -0.13438(5) 0.11638(4) 0.02527(17) Uani 1 1 d . . .
Si3 Si 0.07378(6) -0.27538(5) 0.20097(4) 0.02681(18) Uani 1 1 d . . .
Si4 Si 0.24575(6) -0.13798(5) 0.32423(4) 0.02254(16) Uani 1 1 d . . .
Si5 Si 0.28333(6) 0.07923(5) 0.38341(4) 0.02047(16) Uani 1 1 d . D .
Si6 Si 0.41772(6) 0.12870(5) 0.26718(4) 0.02249(16) Uani 1 1 d . . .
Si7 Si 0.38936(6) -0.08205(5) 0.21549(4) 0.02307(16) Uani 1 1 d . . .
Si8 Si -0.16461(6) -0.35584(6) 0.17544(5) 0.03031(19) Uani 1 1 d . . .
O1 O 0.15451(15) 0.10528(14) 0.22888(10) 0.0280(4) Uani 1 1 d . . .
O2 O 0.18640(15) 0.10528(13) 0.37164(11) 0.0264(4) Uani 1 1 d . . .
O3 O 0.17835(16) -0.03563(14) 0.14329(11) 0.0301(5) Uani 1 1 d . . .
O4 O 0.10833(16) -0.21472(15) 0.14475(12) 0.0334(5) Uani 1 1 d . . .
O5 O 0.13686(16) -0.20895(14) 0.27733(11) 0.0322(5) Uani 1 1 d . . .
O6 O 0.24172(15) -0.03550(13) 0.35656(10) 0.0268(4) Uani 1 1 d . . .
O7 O 0.30532(16) -0.11681(14) 0.14704(11) 0.0300(4) Uani 1 1 d . . .
O8 O 0.33392(16) -0.12516(14) 0.27573(11) 0.0303(5) Uani 1 1 d . . .
O9 O 0.43943(15) 0.03348(14) 0.24339(11) 0.0290(4) Uani 1 1 d . . .
O10 O 0.33875(15) 0.12491(14) 0.20548(11) 0.0280(4) Uani 1 1 d . . .
O11 O 0.36680(16) 0.12874(14) 0.33790(11) 0.0295(4) Uani 1 1 d . . .
O12 O -0.04350(16) -0.30024(16) 0.20623(13) 0.0389(5) Uani 1 1 d . . .
B1 B 0.2349(3) 0.4156(2) 0.37675(18) 0.0253(7) Uani 1 1 d . . .
C1 C -0.0294(2) 0.0799(2) 0.37277(17) 0.0302(6) Uani 1 1 d . . .
C2 C -0.0484(2) 0.1359(2) 0.33273(18) 0.0340(7) Uani 1 1 d . . .
C3 C -0.0569(2) 0.0893(2) 0.26093(18) 0.0344(7) Uani 1 1 d . . .
C4 C -0.0453(2) 0.0035(2) 0.25614(17) 0.0319(7) Uani 1 1 d . . .
C5 C -0.0279(2) -0.0022(2) 0.32514(17) 0.0296(6) Uani 1 1 d . . .
C6 C -0.0138(3) 0.1019(2) 0.45072(18) 0.0412(8) Uani 1 1 d . . .
H6A H -0.0699 0.0544 0.4651 0.062 Uiso 1 1 calc R . .
H6B H -0.0111 0.1657 0.4716 0.062 Uiso 1 1 calc R . .
H6C H 0.0499 0.1001 0.4665 0.062 Uiso 1 1 calc R . .
C7 C -0.0707(3) 0.2221(2) 0.3604(2) 0.0456(9) Uani 1 1 d . . .
H7A H -0.0414 0.2682 0.3340 0.068 Uiso 1 1 calc R . .
H7B H -0.0413 0.2518 0.4098 0.068 Uiso 1 1 calc R . .
H7C H -0.1441 0.2023 0.3555 0.068 Uiso 1 1 calc R . .
C8 C -0.0780(3) 0.1237(3) 0.2006(2) 0.0488(9) Uani 1 1 d . . .
H8A H -0.0705 0.0837 0.1572 0.073 Uiso 1 1 calc R . .
H8B H -0.0300 0.1902 0.2079 0.073 Uiso 1 1 calc R . .
H8C H -0.1471 0.1195 0.1976 0.073 Uiso 1 1 calc R . .
C9 C -0.0546(3) -0.0696(2) 0.18957(18) 0.0404(8) Uani 1 1 d . . .
H9A H -0.1262 -0.1099 0.1713 0.061 Uiso 1 1 calc R . .
H9B H -0.0210 -0.1095 0.1986 0.061 Uiso 1 1 calc R . .
H9C H -0.0225 -0.0373 0.1553 0.061 Uiso 1 1 calc R . .
C10 C -0.0132(3) -0.0817(2) 0.34617(18) 0.0353(7) Uani 1 1 d . . .
H10A H 0.0411 -0.0544 0.3861 0.053 Uiso 1 1 calc R . .
H10B H 0.0048 -0.1199 0.3069 0.053 Uiso 1 1 calc R . .
H10C H -0.0761 -0.1225 0.3591 0.053 Uiso 1 1 calc R . .
C11 C 0.2115(3) 0.1312(2) 0.09777(17) 0.0400(8) Uani 1 1 d . A .
H11 H 0.2665 0.1292 0.0698 0.048 Uiso 1 1 calc R . .
C12 C 0.1131(3) 0.0808(3) 0.0482(2) 0.0552(10) Uani 1 1 d . . .
H12A H 0.0562 0.0608 0.0732 0.066 Uiso 1 1 d R A .
H12B H 0.1119 0.0251 0.0139 0.066 Uiso 1 1 d R . .
C13 C 0.1188(6) 0.1538(5) 0.0082(4) 0.0593(16) Uiso 0.65 1 d P A 1
H13A H 0.1612 0.1587 -0.0281 0.071 Uiso 0.65 1 d PR A 1
H13B H 0.0501 0.1369 -0.0123 0.071 Uiso 0.65 1 d PR A 1
C132 C 0.0908(11) 0.1604(10) 0.0286(8) 0.0593(16) Uiso 0.35 1 d P A 2
H13C H 0.0361 0.1705 0.0524 0.071 Uiso 0.35 1 calc PR A 2
H13D H 0.0713 0.1445 -0.0224 0.071 Uiso 0.35 1 calc PR A 2
C14 C 0.1484(6) 0.2436(5) 0.0668(4) 0.0619(18) Uiso 0.65 1 d P A 1
H14A H 0.0887 0.2465 0.0876 0.074 Uiso 0.65 1 calc PR A 1
H14B H 0.1814 0.3009 0.0505 0.074 Uiso 0.65 1 calc PR A 1
C142 C 0.1974(9) 0.2536(8) 0.0559(6) 0.045(2) Uiso 0.35 1 d P A 2
H14C H 0.2471 0.2535 0.0236 0.053 Uiso 0.35 1 calc PR A 2
H14D H 0.1886 0.3140 0.0644 0.053 Uiso 0.35 1 calc PR A 2
C15 C 0.2244(5) 0.2360(3) 0.1208(2) 0.0760(16) Uani 1 1 d . . .
H15A H 0.2930 0.2792 0.1195 0.091 Uiso 1 1 d R A .
H15B H 0.2095 0.2519 0.1679 0.091 Uiso 1 1 d R . .
C16 C 0.1775(3) -0.1724(3) 0.02069(17) 0.0414(8) Uani 1 1 d . B .
H16 H 0.1071 -0.1851 0.0018 0.050 Uiso 1 1 calc R . .
C17 C 0.2519(4) -0.0973(3) -0.0105(2) 0.0616(12) Uani 1 1 d . . .
H17A H 0.2170 -0.0705 -0.0356 0.074 Uiso 1 1 d R B .
H17B H 0.3004 -0.0459 0.0275 0.074 Uiso 1 1 d R . .
C18 C 0.3073(7) -0.1443(6) -0.0592(4) 0.060(2) Uiso 0.60 1 d P B 1
H18A H 0.3718 -0.1368 -0.0347 0.073 Uiso 0.60 1 calc PR B 1
H18B H 0.3201 -0.1195 -0.1003 0.073 Uiso 0.60 1 calc PR B 1
C182 C 0.2629(9) -0.1622(7) -0.0787(5) 0.044(2) Uiso 0.40 1 d P B 2
H18C H 0.2009 -0.1893 -0.1135 0.053 Uiso 0.40 1 calc PR B 2
H18D H 0.3212 -0.1260 -0.0991 0.053 Uiso 0.40 1 calc PR B 2
C19 C 0.2233(6) -0.2540(5) -0.0800(4) 0.0547(17) Uiso 0.60 1 d P B 1
H19A H 0.1646 -0.2638 -0.1127 0.066 Uiso 0.60 1 calc PR B 1
H19B H 0.2524 -0.2994 -0.1011 0.066 Uiso 0.60 1 calc PR B 1
C192 C 0.2788(12) -0.2375(10) -0.0570(8) 0.075(3) Uiso 0.40 1 d P B 2
H19C H 0.3472 -0.2136 -0.0303 0.090 Uiso 0.40 1 calc PR B 2
H19D H 0.2683 -0.2926 -0.0974 0.090 Uiso 0.40 1 calc PR B 2
C20 C 0.1946(4) -0.2638(3) -0.0096(2) 0.0572(11) Uani 1 1 d . . .
H20A H 0.1342 -0.3214 -0.0138 0.069 Uiso 1 1 d R B .
H20B H 0.2498 -0.2638 0.0193 0.069 Uiso 1 1 d R . .
C21 C 0.0963(3) -0.3853(2) 0.17573(17) 0.0343(7) Uani 1 1 d . C .
H21 H 0.0709 -0.4211 0.2108 0.041 Uiso 1 1 calc R . .
C22 C 0.0440(3) -0.4547(2) 0.10321(19) 0.0439(8) Uani 1 1 d . . .
H22A H 0.0323 -0.4201 0.0723 0.053 Uiso 1 1 d R C .
H22B H -0.0205 -0.5036 0.1062 0.053 Uiso 1 1 d R . .
C23 C 0.1167(6) -0.5008(5) 0.0764(4) 0.0519(17) Uiso 0.60 1 d P C 1
H23A H 0.0811 -0.5713 0.0632 0.062 Uiso 0.60 1 calc PR C 1
H23B H 0.1425 -0.4814 0.0350 0.062 Uiso 0.60 1 calc PR C 1
C232 C 0.0900(7) -0.5280(6) 0.0942(5) 0.0341(18) Uiso 0.40 1 d P C 2
H23C H 0.0895 -0.5568 0.0443 0.041 Uiso 0.40 1 calc PR C 2
H23D H 0.0528 -0.5794 0.1155 0.041 Uiso 0.40 1 calc PR C 2
C24 C 0.2007(3) -0.4673(3) 0.1335(3) 0.0617(12) Uani 1 1 d . . .
H24A H 0.2634 -0.4616 0.1159 0.074 Uiso 1 1 d R C .
H24B H 0.1855 -0.5110 0.1622 0.074 Uiso 1 1 d R . .
C25 C 0.2074(3) -0.3693(3) 0.1749(2) 0.0554(11) Uani 1 1 d . C .
H25A H 0.2423 -0.3198 0.1514 0.066 Uiso 1 1 calc R . .
H25B H 0.2437 -0.3497 0.2229 0.066 Uiso 1 1 calc R . .
C26 C 0.2738(2) -0.1850(2) 0.39459(16) 0.0300(6) Uani 1 1 d . . .
H26 H 0.2687 -0.2508 0.3726 0.036 Uiso 1 1 calc R . .
C27 C 0.2040(3) -0.1913(3) 0.45027(19) 0.0432(8) Uani 1 1 d . . .
H27A H 0.1421 -0.2517 0.4351 0.052 Uiso 1 1 calc R . .
H27B H 0.1843 -0.1370 0.4597 0.052 Uiso 1 1 calc R . .
C28 C 0.2667(3) -0.1880(3) 0.5156(2) 0.0554(10) Uani 1 1 d . . .
H28A H 0.2612 -0.1422 0.5572 0.067 Uiso 1 1 calc R . .
H28B H 0.2416 -0.2519 0.5236 0.067 Uiso 1 1 calc R . .
C29 C 0.3738(4) -0.1570(4) 0.5033(2) 0.0701(14) Uani 1 1 d . . .
H29A H 0.3944 -0.2107 0.4975 0.084 Uiso 1 1 calc R . .
H29B H 0.4191 -0.1037 0.5434 0.084 Uiso 1 1 calc R . .
C30 C 0.3804(3) -0.1250(3) 0.43728(18) 0.0394(8) Uani 1 1 d . . .
H30A H 0.4322 -0.1383 0.4116 0.047 Uiso 1 1 calc R . .
H30B H 0.3970 -0.0558 0.4483 0.047 Uiso 1 1 calc R . .
C31 C 0.3380(2) 0.1252(2) 0.47641(15) 0.0286(6) Uani 1 1 d . . .
H31 H 0.3927 0.1046 0.4809 0.034 Uiso 1 1 d R D .
C32 C 0.3851(4) 0.2330(3) 0.5060(2) 0.0373(11) Uiso 0.80 1 d P D 1
H32A H 0.3454 0.2618 0.4859 0.045 Uiso 0.80 1 calc PR D 1
H32B H 0.4555 0.2609 0.4966 0.045 Uiso 0.80 1 calc PR D 1
C322 C 0.3505(14) 0.2349(11) 0.5072(8) 0.025(3) Uiso 0.20 1 d P D 2
H32C H 0.4035 0.2798 0.4878 0.030 Uiso 0.20 1 calc PR D 2
H32D H 0.2861 0.2409 0.4990 0.030 Uiso 0.20 1 calc PR D 2
C33 C 0.3823(4) 0.2484(3) 0.5840(2) 0.0596(12) Uani 1 1 d . . .
H33A H 0.3878 0.3123 0.6059 0.072 Uiso 1 1 d R D .
H33B H 0.4376 0.2400 0.6061 0.072 Uiso 1 1 d R . .
C34 C 0.2827(5) 0.1721(4) 0.5890(3) 0.0526(15) Uiso 0.70 1 d P D 1
H34A H 0.2277 0.1936 0.5860 0.063 Uiso 0.70 1 calc PR D 1
H34B H 0.2861 0.1557 0.6335 0.063 Uiso 0.70 1 calc PR D 1
C342 C 0.3166(12) 0.1584(10) 0.5981(8) 0.053(3) Uiso 0.30 1 d P D 2
H34C H 0.2653 0.1680 0.6264 0.063 Uiso 0.30 1 calc PR D 2
H34D H 0.3572 0.1354 0.6238 0.063 Uiso 0.30 1 calc PR D 2
C35 C 0.2652(3) 0.0860(3) 0.52664(18) 0.0470(9) Uani 1 1 d . D .
H35A H 0.2803 0.0389 0.5423 0.056 Uiso 1 1 d R . .
H35B H 0.1957 0.0564 0.5034 0.056 Uiso 1 1 d R . .
C36 C 0.5371(2) 0.2350(2) 0.28366(15) 0.0256(6) Uani 1 1 d . . .
H36 H 0.5210 0.2923 0.2943 0.031 Uiso 1 1 calc R . .
C37 C 0.5988(3) 0.2394(3) 0.22233(18) 0.0413(8) Uani 1 1 d . . .
H37A H 0.5756 0.1753 0.1885 0.050 Uiso 1 1 calc R . .
H37B H 0.5909 0.2839 0.1978 0.050 Uiso 1 1 calc R . .
C38 C 0.7091(3) 0.2749(4) 0.2547(2) 0.0679(13) Uani 1 1 d . . .
H38A H 0.7311 0.2220 0.2437 0.081 Uiso 1 1 calc R . .
H38B H 0.7533 0.3265 0.2360 0.081 Uiso 1 1 calc R . .
C39 C 0.7153(3) 0.3117(2) 0.33242(19) 0.0403(8) Uani 1 1 d . . .
H39A H 0.7258 0.3795 0.3462 0.048 Uiso 1 1 calc R . .
H39B H 0.7707 0.3051 0.3580 0.048 Uiso 1 1 calc R . .
C40 C 0.6120(2) 0.2471(2) 0.34582(17) 0.0330(7) Uani 1 1 d . . .
H40A H 0.5958 0.2773 0.3905 0.040 Uiso 1 1 calc R . .
H40B H 0.6104 0.1845 0.3472 0.040 Uiso 1 1 calc R . .
C41 C 0.4902(2) -0.1224(2) 0.19515(18) 0.0338(7) Uani 1 1 d . E .
H41 H 0.4587 -0.1939 0.1794 0.041 Uiso 1 1 calc R . .
C42 C 0.5483(3) -0.0867(3) 0.1379(2) 0.0541(10) Uani 1 1 d . E .
H42A H 0.5121 -0.1283 0.0909 0.065 Uiso 1 1 calc R . .
H42B H 0.5581 -0.0203 0.1413 0.065 Uiso 1 1 calc R . .
C43 C 0.6491(4) -0.0921(4) 0.1527(3) 0.0842(17) Uani 1 1 d . . .
H43A H 0.6495 -0.1486 0.1205 0.101 Uiso 1 1 d R E .
H43B H 0.7031 -0.0365 0.1457 0.101 Uiso 1 1 d R . .
C44 C 0.6667(8) -0.0920(8) 0.2253(6) 0.086(3) Uiso 0.60 1 d P E 1
H44A H 0.7283 -0.0353 0.2509 0.103 Uiso 0.60 1 calc PR E 1
H44B H 0.6757 -0.1501 0.2274 0.103 Uiso 0.60 1 calc PR E 1
C442 C 0.6757(9) -0.0444(9) 0.2371(6) 0.055(3) Uiso 0.40 1 d P E 2
H44C H 0.7260 -0.0617 0.2584 0.065 Uiso 0.40 1 calc PR E 2
H44D H 0.7009 0.0260 0.2497 0.065 Uiso 0.40 1 calc PR E 2
C45 C 0.5734(3) -0.0899(3) 0.2580(2) 0.0493(9) Uani 1 1 d . . .
H45A H 0.5530 -0.1318 0.2879 0.059 Uiso 1 1 d R E .
H45B H 0.5889 -0.0250 0.2852 0.059 Uiso 1 1 d R . .
C46 C -0.2319(3) -0.2971(3) 0.2331(2) 0.0536(10) Uani 1 1 d . . .
H46A H -0.2197 -0.3009 0.2806 0.080 Uiso 1 1 calc R . .
H46B H -0.3046 -0.3293 0.2157 0.080 Uiso 1 1 calc R . .
H46C H -0.2070 -0.2298 0.2335 0.080 Uiso 1 1 calc R . .
C47 C -0.2133(3) -0.4823(3) 0.1755(3) 0.0638(12) Uani 1 1 d . . .
H47A H -0.1792 -0.5147 0.1445 0.096 Uiso 1 1 calc R . .
H47B H -0.2862 -0.5136 0.1589 0.096 Uiso 1 1 calc R . .
H47C H -0.2001 -0.4858 0.2230 0.096 Uiso 1 1 calc R . .
C48 C -0.1811(4) -0.3454(4) 0.0861(2) 0.0658(12) Uani 1 1 d . . .
H48A H -0.1512 -0.2777 0.0873 0.099 Uiso 1 1 calc R . .
H48B H -0.2533 -0.3735 0.0676 0.099 Uiso 1 1 calc R . .
H48C H -0.1474 -0.3792 0.0561 0.099 Uiso 1 1 calc R . .
C49 C 0.1888(2) 0.2961(2) 0.34531(17) 0.0293(6) Uani 1 1 d . . .
H49A H 0.1606 0.2730 0.2947 0.035 Uiso 1 1 d R . .
H49B H 0.1389 0.2727 0.3695 0.035 Uiso 1 1 d R . .
H49C H 0.2411 0.2723 0.3536 0.035 Uiso 1 1 d R . .
C50 C 0.3164(2) 0.4659(2) 0.32849(16) 0.0281(6) Uani 1 1 d . . .
C51 C 0.3409(2) 0.5602(2) 0.32925(19) 0.0355(7) Uani 1 1 d . . .
C52 C 0.4012(3) 0.6064(2) 0.2870(2) 0.0432(9) Uani 1 1 d . . .
C53 C 0.4431(3) 0.5587(3) 0.2403(2) 0.0483(9) Uani 1 1 d . . .
C54 C 0.4251(3) 0.4666(3) 0.23844(18) 0.0441(8) Uani 1 1 d . . .
C55 C 0.3640(2) 0.4227(2) 0.28209(16) 0.0328(7) Uani 1 1 d . . .
C56 C 0.1401(2) 0.44743(19) 0.36818(16) 0.0274(6) Uani 1 1 d . . .
C57 C 0.0820(2) 0.4200(2) 0.30340(18) 0.0327(7) Uani 1 1 d . . .
C58 C 0.0020(2) 0.4442(2) 0.2913(2) 0.0398(8) Uani 1 1 d . . .
C59 C -0.0219(3) 0.4996(2) 0.3449(2) 0.0437(9) Uani 1 1 d . . .
C60 C 0.0339(3) 0.5303(2) 0.4097(2) 0.0401(8) Uani 1 1 d . . .
C61 C 0.1127(2) 0.5048(2) 0.42045(18) 0.0334(7) Uani 1 1 d . . .
C62 C 0.2820(2) 0.4424(2) 0.45925(16) 0.0294(6) Uani 1 1 d . . .
C63 C 0.3772(2) 0.5106(2) 0.49159(17) 0.0318(7) Uani 1 1 d . . .
C64 C 0.4140(3) 0.5311(2) 0.56146(17) 0.0364(7) Uani 1 1 d . . .
C65 C 0.3549(3) 0.4819(3) 0.60297(17) 0.0411(8) Uani 1 1 d . . .
C66 C 0.2608(3) 0.4141(3) 0.57449(18) 0.0393(8) Uani 1 1 d . . .
C67 C 0.2260(3) 0.3964(2) 0.50482(17) 0.0343(7) Uani 1 1 d . . .
C68 C 0.5156(11) 0.3196(10) 0.0242(8) 0.112(4) Uiso 0.50 1 d P . .
H68A H 0.5449 0.3492 0.0725 0.167 Uiso 0.50 1 d PR F .
H68B H 0.5575 0.2921 0.0001 0.167 Uiso 0.50 1 d PR . .
H68C H 0.4493 0.2703 0.0206 0.167 Uiso 0.50 1 d PR . .
C69 C 0.5298(19) 0.3916(16) -0.0098(12) 0.093(6) Uiso 0.30 1 d P F 1
H69A H 0.6020 0.4173 -0.0154 0.112 Uiso 0.30 1 calc PR F 1
H69B H 0.4911 0.3578 -0.0575 0.112 Uiso 0.30 1 calc PR F 1
C692 C 0.474(2) 0.3768(18) 0.0001(14) 0.069(6) Uiso 0.20 1 d P F 2
H69C H 0.4627 0.3525 -0.0515 0.083 Uiso 0.20 1 calc PR F 2
H69D H 0.4053 0.3571 0.0137 0.083 Uiso 0.20 1 calc PR F 2
C70 C 0.5082(9) 0.4691(8) 0.0130(6) 0.080(3) Uiso 0.50 1 d P . .
H70A H 0.4475 0.4437 0.0352 0.095 Uiso 0.50 1 calc PR F 1
H70B H 0.5636 0.5106 0.0524 0.095 Uiso 0.50 1 calc PR F 1
F1 F 0.35292(15) 0.33236(13) 0.27735(10) 0.0419(5) Uani 1 1 d . . .
F2 F 0.46928(19) 0.41945(19) 0.19515(12) 0.0663(7) Uani 1 1 d . . .
F3 F 0.50225(19) 0.6024(2) 0.19817(14) 0.0730(8) Uani 1 1 d . . .
F4 F 0.41991(17) 0.69767(15) 0.29058(14) 0.0613(7) Uani 1 1 d . . .
F5 F 0.30587(15) 0.61348(13) 0.37615(12) 0.0476(5) Uani 1 1 d . . .
F6 F 0.10163(15) 0.36579(13) 0.24673(10) 0.0397(4) Uani 1 1 d . . .
F7 F -0.05099(16) 0.41264(16) 0.22613(13) 0.0545(6) Uani 1 1 d . . .
F8 F -0.09841(17) 0.52418(17) 0.33427(15) 0.0640(7) Uani 1 1 d . . .
F9 F 0.01224(18) 0.58659(15) 0.46319(13) 0.0560(6) Uani 1 1 d . . .
F10 F 0.16469(16) 0.54177(14) 0.48572(10) 0.0432(5) Uani 1 1 d . . .
F11 F 0.44150(14) 0.56279(13) 0.45544(10) 0.0375(4) Uani 1 1 d . . .
F12 F 0.50771(16) 0.59908(15) 0.58870(10) 0.0478(5) Uani 1 1 d . . .
F13 F 0.38994(19) 0.50060(17) 0.67036(10) 0.0562(6) Uani 1 1 d . . .
F14 F 0.20102(19) 0.36409(17) 0.61368(11) 0.0544(6) Uani 1 1 d . . .
F15 F 0.12886(15) 0.33145(14) 0.48179(11) 0.0441(5) Uani 1 1 d . . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O1 Ti1 O2 105.87(9) . .
O1 Ti1 C4 87.08(10) . .
O2 Ti1 C4 117.56(10) . .
O1 Ti1 C5 114.41(10) . .
O2 Ti1 C5 87.44(10) . .
C4 Ti1 C5 35.53(11) . .
O1 Ti1 C49 99.01(10) . .
O2 Ti1 C49 98.95(10) . .
C4 Ti1 C49 139.88(11) . .
C5 Ti1 C49 142.89(10) . .
O1 Ti1 C3 95.00(11) . .
O2 Ti1 C3 145.37(10) . .
C4 Ti1 C3 35.10(11) . .
C5 Ti1 C3 58.52(11) . .
C49 Ti1 C3 104.80(11) . .
O1 Ti1 C1 145.66(11) . .
O2 Ti1 C1 90.83(10) . .
C4 Ti1 C1 58.60(11) . .
C5 Ti1 C1 35.10(10) . .
C49 Ti1 C1 107.92(10) . .
C3 Ti1 C1 58.14(11) . .
O1 Ti1 C2 128.48(11) . .
O2 Ti1 C2 123.04(11) . .
C4 Ti1 C2 57.93(11) . .
C5 Ti1 C2 57.87(10) . .
C49 Ti1 C2 89.15(10) . .
C3 Ti1 C2 34.63(12) . .
C1 Ti1 C2 34.59(11) . .
O1 Ti1 H49A 80.5 . .
O2 Ti1 H49A 120.1 . .
C4 Ti1 H49A 122.2 . .
C5 Ti1 H49A 145.0 . .
C49 Ti1 H49A 24.9 . .
C3 Ti1 H49A 90.0 . .
C1 Ti1 H49A 117.0 . .
C2 Ti1 H49A 87.7 . .
O1 Ti1 H49B 120.4 . .
O2 Ti1 H49B 97.7 . .
C4 Ti1 H49B 127.8 . .
C5 Ti1 H49B 120.7 . .
C49 Ti1 H49B 22.4 . .
C3 Ti1 H49B 95.0 . .
C1 Ti1 H49B 85.6 . .
C2 Ti1 H49B 71.0 . .
H49A Ti1 H49B 40.9 . .
O1 Ti1 H49C 92.7 . .
O2 Ti1 H49C 77.6 . .
C4 Ti1 H49C 164.3 . .
C5 Ti1 H49C 151.9 . .
C49 Ti1 H49C 24.8 . .
C3 Ti1 H49C 129.5 . .
C1 Ti1 H49C 120.5 . .
C2 Ti1 H49C 111.4 . .
H49A Ti1 H49C 42.5 . .
H49B Ti1 H49C 40.5 . .
O10 Si1 O3 110.12(11) . .
O10 Si1 O1 109.07(11) . .
O3 Si1 O1 106.58(11) . .
O10 Si1 C11 109.29(14) . .
O3 Si1 C11 111.79(14) . .
O1 Si1 C11 109.93(14) . .
O7 Si2 O4 110.45(12) . .
O7 Si2 O3 109.01(11) . .
O4 Si2 O3 107.93(11) . .
O7 Si2 C16 108.18(14) . .
O4 Si2 C16 110.68(15) . .
O3 Si2 C16 110.58(14) . .
O12 Si3 O5 106.76(12) . .
O12 Si3 O4 108.97(13) . .
O5 Si3 O4 108.93(12) . .
O12 Si3 C21 111.25(14) . .
O5 Si3 C21 110.22(13) . .
O4 Si3 C21 110.61(13) . .
O5 Si4 O8 109.93(12) . .
O5 Si4 O6 107.08(11) . .
O8 Si4 O6 109.31(11) . .
O5 Si4 C26 111.31(13) . .
O8 Si4 C26 108.65(13) . .
O6 Si4 C26 110.55(12) . .
O6 Si5 O11 110.68(11) . .
O6 Si5 O2 106.84(11) . .
O11 Si5 O2 108.50(11) . .
O6 Si5 C31 111.42(12) . .
O11 Si5 C31 109.71(13) . .
O2 Si5 C31 109.61(12) . .
O11 Si6 O10 109.05(11) . .
O11 Si6 O9 108.98(11) . .
O10 Si6 O9 108.21(11) . .
O11 Si6 C36 109.73(12) . .
O10 Si6 C36 111.44(12) . .
O9 Si6 C36 109.37(12) . .
O8 Si7 O9 109.10(11) . .
O8 Si7 O7 108.59(12) . .
O9 Si7 O7 109.40(11) . .
O8 Si7 C41 109.86(13) . .
O9 Si7 C41 108.68(13) . .
O7 Si7 C41 111.18(13) . .
O12 Si8 C47 110.64(16) . .
O12 Si8 C48 107.50(19) . .
C47 Si8 C48 111.2(2) . .
O12 Si8 C46 108.10(16) . .
C47 Si8 C46 108.5(2) . .
C48 Si8 C46 110.8(2) . .
Si1 O1 Ti1 161.35(14) . .
Si5 O2 Ti1 145.68(13) . .
Si1 O3 Si2 152.38(15) . .
Si2 O4 Si3 151.64(16) . .
Si4 O5 Si3 147.69(15) . .
Si5 O6 Si4 157.27(14) . .
Si2 O7 Si7 147.24(14) . .
Si7 O8 Si4 149.23(14) . .
Si7 O9 Si6 145.65(14) . .
Si1 O10 Si6 145.70(13) . .
Si5 O11 Si6 152.54(15) . .
Si3 O12 Si8 153.27(17) . .
C50 B1 C62 114.6(3) . .
C50 B1 C56 106.2(2) . .
C62 B1 C56 111.5(2) . .
C50 B1 C49 109.7(2) . .
C62 B1 C49 106.7(2) . .
C56 B1 C49 107.9(2) . .
C5 C1 C2 107.4(3) . .
C5 C1 C6 125.5(3) . .
C2 C1 C6 127.1(3) . .
C5 C1 Ti1 70.57(16) . .
C2 C1 Ti1 73.70(17) . .
C6 C1 Ti1 121.2(2) . .
C3 C2 C1 108.3(3) . .
C3 C2 C7 125.1(3) . .
C1 C2 C7 126.0(3) . .
C3 C2 Ti1 71.11(17) . .
C1 C2 Ti1 71.70(16) . .
C7 C2 Ti1 129.5(2) . .
C4 C3 C2 108.0(3) . .
C4 C3 C8 126.1(3) . .
C2 C3 C8 125.8(3) . .
C4 C3 Ti1 71.13(18) . .
C2 C3 Ti1 74.26(18) . .
C8 C3 Ti1 121.9(2) . .
C3 C4 C5 107.9(3) . .
C3 C4 C9 125.3(3) . .
C5 C4 C9 126.7(3) . .
C3 C4 Ti1 73.77(18) . .
C5 C4 Ti1 72.25(17) . .
C9 C4 Ti1 121.8(2) . .
C1 C5 C4 108.3(3) . .
C1 C5 C10 124.5(3) . .
C4 C5 C10 127.2(3) . .
C1 C5 Ti1 74.32(16) . .
C4 C5 Ti1 72.22(17) . .
C10 C5 Ti1 120.9(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C15 103.3(3) . .
C12 C11 Si1 116.2(3) . .
C15 C11 Si1 115.0(3) . .
C12 C11 H11 107.3 . .
C15 C11 H11 107.3 . .
Si1 C11 H11 107.3 . .
C11 C12 C13 102.6(4) . .
C11 C12 C132 106.0(6) . .
C11 C12 H12A 110.9 . .
C13 C12 H12A 117.1 . .
C132 C12 H12A 95.6 . .
C11 C12 H12B 110.9 . .
C13 C12 H12B 106.2 . .
C132 C12 H12B 123.4 . .
H12A C12 H12B 108.9 . .
C14 C13 C12 101.6(5) . .
C14 C13 H13A 115.1 . .
C12 C13 H13A 117.2 . .
C14 C13 H13B 106.6 . .
C12 C13 H13B 106.7 . .
H13A C13 H13B 108.8 . .
C12 C132 C142 103.3(9) . .
C12 C132 H13B 110.5 . .
C12 C132 H13C 111.1 . .
C142 C132 H13C 111.1 . .
C12 C132 H13D 111.1 . .
C142 C132 H13D 111.1 . .
H13C C132 H13D 109.1 . .
C13 C14 C15 103.7(5) . .
C13 C14 H14A 111.0 . .
C15 C14 H14A 111.0 . .
C13 C14 H14B 111.0 . .
C15 C14 H14B 111.0 . .
H14A C14 H14B 109.0 . .
C15 C142 C132 97.8(8) . .
C15 C142 H14C 112.2 . .
C132 C142 H14C 112.2 . .
C15 C142 H14D 112.2 . .
C132 C142 H14D 112.2 . .
H14C C142 H14D 109.8 . .
C142 C15 C11 103.9(5) . .
C11 C15 C14 105.8(4) . .
C142 C15 H15A 85.9 . .
C11 C15 H15A 110.7 . .
C14 C15 H15A 109.9 . .
C142 C15 H15B 133.9 . .
C11 C15 H15B 110.4 . .
C14 C15 H15B 111.3 . .
H15A C15 H15B 108.8 . .
C17 C16 C20 104.4(3) . .
C17 C16 Si2 113.7(3) . .
C20 C16 Si2 114.2(3) . .
C17 C16 H16 108.1 . .
C20 C16 H16 108.1 . .
Si2 C16 H16 108.1 . .
C18 C17 C16 108.9(4) . .
C16 C17 C182 101.1(5) . .
C18 C17 H17A 110.3 . .
C16 C17 H17A 111.3 . .
C182 C17 H17A 92.9 . .
C18 C17 H17B 109.5 . .
C16 C17 H17B 108.4 . .
C182 C17 H17B 133.3 . .
H17A C17 H17B 108.4 . .
C17 C18 C19 99.0(6) . .
C17 C18 H18A 112.0 . .
C19 C18 H18A 112.0 . .
C17 C18 H18B 112.0 . .
C19 C18 H18B 112.0 . .
H18A C18 H18B 109.7 . .
C192 C182 C17 104.5(8) . .
C192 C182 H18C 110.9 . .
C17 C182 H18C 110.9 . .
C192 C182 H18D 110.9 . .
C17 C182 H18D 110.9 . .
H18C C182 H18D 108.9 . .
C20 C19 C18 101.3(5) . .
C20 C19 H19A 111.5 . .
C18 C19 H19A 111.5 . .
C20 C19 H19B 111.5 . .
C18 C19 H19B 111.5 . .
H19A C19 H19B 109.3 . .
C182 C192 C20 100.6(9) . .
C182 C192 H19C 111.6 . .
C20 C192 H19C 111.6 . .
C182 C192 H19D 111.6 . .
C20 C192 H19D 111.6 . .
H19C C192 H19D 109.4 . .
C19 C20 C16 102.4(4) . .
C16 C20 C192 106.7(6) . .
C19 C20 H20A 111.9 . .
C16 C20 H20A 112.0 . .
C192 C20 H20A 132.5 . .
C19 C20 H20B 110.4 . .
C16 C20 H20B 110.4 . .
C192 C20 H20B 80.5 . .
H20A C20 H20B 109.5 . .
C25 C21 C22 103.0(3) . .
C25 C21 Si3 115.5(2) . .
C22 C21 Si3 116.5(2) . .
C25 C21 H21 107.1 . .
C22 C21 H21 107.1 . .
Si3 C21 H21 107.1 . .
C232 C22 C21 103.4(4) . .
C21 C22 C23 106.0(4) . .
C232 C22 H22A 132.1 . .
C21 C22 H22A 110.0 . .
C23 C22 H22A 111.1 . .
C232 C22 H22B 89.5 . .
C21 C22 H22B 110.9 . .
C23 C22 H22B 110.2 . .
H22A C22 H22B 108.7 . .
C24 C23 C22 107.2(5) . .
C24 C23 H23A 110.3 . .
C22 C23 H23A 110.3 . .
C24 C23 H23B 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
C22 C232 C24 103.4(5) . .
C22 C232 H23C 111.1 . .
C24 C232 H23C 111.1 . .
C22 C232 H23D 111.1 . .
C24 C232 H23D 111.1 . .
H23C C232 H23D 109.1 . .
C23 C24 C25 103.8(4) . .
C25 C24 C232 107.8(4) . .
C23 C24 H24A 111.5 . .
C25 C24 H24A 111.0 . .
C232 C24 H24A 128.1 . .
C23 C24 H24B 110.3 . .
C25 C24 H24B 111.1 . .
C232 C24 H24B 86.8 . .
H24A C24 H24B 109.1 . .
C24 C25 C21 103.6(3) . .
C24 C25 H25A 111.0 . .
C21 C25 H25A 111.0 . .
C24 C25 H25B 111.0 . .
C21 C25 H25B 111.0 . .
H25A C25 H25B 109.0 . .
C27 C26 C30 103.5(3) . .
C27 C26 Si4 115.7(2) . .
C30 C26 Si4 113.8(2) . .
C27 C26 H26 107.8 . .
C30 C26 H26 107.8 . .
Si4 C26 H26 107.8 . .
C26 C27 C28 105.0(3) . .
C26 C27 H27A 110.7 . .
C28 C27 H27A 110.7 . .
C26 C27 H27B 110.7 . .
C28 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
C29 C28 C27 107.5(3) . .
C29 C28 H28A 110.2 . .
C27 C28 H28A 110.2 . .
C29 C28 H28B 110.2 . .
C27 C28 H28B 110.2 . .
H28A C28 H28B 108.5 . .
C28 C29 C30 107.2(3) . .
C28 C29 H29A 110.3 . .
C30 C29 H29A 110.3 . .
C28 C29 H29B 110.3 . .
C30 C29 H29B 110.3 . .
H29A C29 H29B 108.5 . .
C29 C30 C26 103.8(3) . .
C29 C30 H30A 111.0 . .
C26 C30 H30A 111.0 . .
C29 C30 H30B 111.0 . .
C26 C30 H30B 111.0 . .
H30A C30 H30B 109.0 . .
C32 C31 C35 106.1(3) . .
C35 C31 C322 94.7(6) . .
C32 C31 Si5 115.7(2) . .
C35 C31 Si5 115.4(2) . .
C322 C31 Si5 110.1(6) . .
C32 C31 H31 106.3 . .
C35 C31 H31 106.3 . .
C322 C31 H31 124.2 . .
Si5 C31 H31 106.2 . .
C31 C32 C33 103.6(3) . .
C31 C32 H32A 111.0 . .
C33 C32 H32A 111.0 . .
C31 C32 H32B 111.0 . .
C33 C32 H32B 111.0 . .
H32A C32 H32B 109.0 . .
C33 C322 C31 98.5(9) . .
C33 C322 H32C 112.1 . .
C31 C322 H32C 112.1 . .
C33 C322 H32D 112.1 . .
C31 C322 H32D 112.1 . .
H32C C322 H32D 109.7 . .
C342 C33 C32 110.4(6) . .
C34 C33 C32 104.7(4) . .
C342 C33 C322 105.4(9) . .
C34 C33 C322 92.5(7) . .
C342 C33 H33A 127.8 . .
C34 C33 H33A 112.4 . .
C32 C33 H33A 110.5 . .
C322 C33 H33A 102.5 . .
C342 C33 H33B 85.3 . .
C34 C33 H33B 109.9 . .
C32 C33 H33B 110.4 . .
C322 C33 H33B 129.7 . .
H33A C33 H33B 108.9 . .
C33 C34 C35 104.9(4) . .
C33 C34 H34A 110.8 . .
C35 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
C35 C34 H34B 110.8 . .
H34A C34 H34B 108.8 . .
C33 C342 C35 106.3(9) . .
C33 C342 H34C 110.5 . .
C35 C342 H34C 110.5 . .
C33 C342 H34D 110.5 . .
C35 C342 H34D 110.5 . .
H34C C342 H34D 108.7 . .
C34 C35 C31 106.2(3) . .
C342 C35 C31 103.5(6) . .
C34 C35 H35A 110.0 . .
C342 C35 H35A 89.1 . .
C31 C35 H35A 110.5 . .
C34 C35 H35B 111.0 . .
C342 C35 H35B 132.0 . .
C31 C35 H35B 110.4 . .
H35A C35 H35B 108.8 . .
C40 C36 C37 104.2(3) . .
C40 C36 Si6 113.91(19) . .
C37 C36 Si6 115.2(2) . .
C40 C36 H36 107.7 . .
C37 C36 H36 107.7 . .
Si6 C36 H36 107.7 . .
C38 C37 C36 106.1(3) . .
C38 C37 H37A 110.5 . .
C36 C37 H37A 110.5 . .
C38 C37 H37B 110.5 . .
C36 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
C39 C38 C37 107.2(3) . .
C39 C38 H38A 110.3 . .
C37 C38 H38A 110.3 . .
C39 C38 H38B 110.3 . .
C37 C38 H38B 110.3 . .
H38A C38 H38B 108.5 . .
C38 C39 C40 102.7(3) . .
C38 C39 H39A 111.2 . .
C40 C39 H39A 111.2 . .
C38 C39 H39B 111.2 . .
C40 C39 H39B 111.2 . .
H39A C39 H39B 109.1 . .
C39 C40 C36 104.4(3) . .
C39 C40 H40A 110.9 . .
C36 C40 H40A 110.9 . .
C39 C40 H40B 110.9 . .
C36 C40 H40B 110.9 . .
H40A C40 H40B 108.9 . .
C42 C41 C45 104.1(3) . .
C42 C41 Si7 114.9(2) . .
C45 C41 Si7 113.5(2) . .
C42 C41 H41 108.0 . .
C45 C41 H41 108.0 . .
Si7 C41 H41 108.0 . .
C43 C42 C41 103.6(4) . .
C43 C42 H42A 111.0 . .
C41 C42 H42A 111.0 . .
C43 C42 H42B 111.0 . .
C41 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
C44 C43 C42 109.7(5) . .
C42 C43 C442 100.6(5) . .
C44 C43 H43A 111.5 . .
C42 C43 H43A 109.7 . .
C442 C43 H43A 135.5 . .
C44 C43 H43B 108.4 . .
C42 C43 H43B 109.3 . .
C442 C43 H43B 90.8 . .
H43A C43 H43B 108.1 . .
C43 C44 C45 107.0(7) . .
C43 C44 H44A 110.3 . .
C45 C44 H44A 110.3 . .
C43 C44 H44B 110.3 . .
C45 C44 H44B 110.3 . .
H44A C44 H44B 108.6 . .
C45 C442 C43 100.5(7) . .
C45 C442 H44C 111.7 . .
C43 C442 H44C 111.7 . .
C45 C442 H44D 111.7 . .
C43 C442 H44D 111.7 . .
H44C C442 H44D 109.4 . .
C442 C45 C41 109.7(5) . .
C44 C45 C41 104.7(5) . .
C442 C45 H45A 128.7 . .
C44 C45 H45A 112.2 . .
C41 C45 H45A 111.1 . .
C442 C45 H45B 83.4 . .
C44 C45 H45B 108.9 . .
C41 C45 H45B 110.8 . .
H45A C45 H45B 109.1 . .
Si8 C46 H46A 109.5 . .
Si8 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si8 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si8 C47 H47A 109.5 . .
Si8 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si8 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si8 C48 H48A 109.5 . .
Si8 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si8 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
B1 C49 Ti1 172.9(2) . .
B1 C49 H49A 112.5 . .
Ti1 C49 H49A 70.9 . .
B1 C49 H49B 105.8 . .
Ti1 C49 H49B 67.1 . .
H49A C49 H49B 108.9 . .
B1 C49 H49C 111.3 . .
Ti1 C49 H49C 72.2 . .
H49A C49 H49C 109.9 . .
H49B C49 H49C 108.2 . .
C55 C50 C51 112.8(3) . .
C55 C50 B1 126.7(3) . .
C51 C50 B1 120.5(3) . .
F5 C51 C52 115.8(3) . .
F5 C51 C50 119.1(3) . .
C52 C51 C50 125.1(3) . .
F4 C52 C53 119.6(3) . .
F4 C52 C51 121.1(4) . .
C53 C52 C51 119.3(3) . .
F3 C53 C54 120.8(4) . .
F3 C53 C52 120.4(4) . .
C54 C53 C52 118.8(3) . .
F2 C54 C53 119.9(3) . .
F2 C54 C55 120.0(3) . .
C53 C54 C55 120.0(3) . .
F1 C55 C54 115.4(3) . .
F1 C55 C50 120.7(3) . .
C54 C55 C50 123.9(3) . .
C57 C56 C61 113.4(3) . .
C57 C56 B1 120.3(3) . .
C61 C56 B1 126.3(3) . .
F6 C57 C56 120.1(3) . .
F6 C57 C58 115.7(3) . .
C56 C57 C58 124.2(3) . .
F7 C58 C59 120.8(3) . .
F7 C58 C57 119.6(3) . .
C59 C58 C57 119.6(3) . .
F8 C59 C58 120.5(4) . .
F8 C59 C60 120.5(3) . .
C58 C59 C60 118.9(3) . .
F9 C60 C59 119.7(3) . .
F9 C60 C61 119.9(3) . .
C59 C60 C61 120.4(3) . .
F10 C61 C60 115.3(3) . .
F10 C61 C56 121.1(3) . .
C60 C61 C56 123.5(3) . .
C63 C62 C67 112.6(3) . .
C63 C62 B1 126.0(3) . .
C67 C62 B1 121.4(3) . .
F11 C63 C62 120.7(3) . .
F11 C63 C64 115.1(3) . .
C62 C63 C64 124.2(3) . .
F12 C64 C65 119.9(3) . .
F12 C64 C63 120.2(3) . .
C65 C64 C63 119.9(3) . .
F13 C65 C66 120.7(3) . .
F13 C65 C64 120.4(4) . .
C66 C65 C64 118.9(3) . .
F14 C66 C65 120.4(3) . .
F14 C66 C67 119.9(3) . .
C65 C66 C67 119.7(3) . .
F15 C67 C66 115.6(3) . .
F15 C67 C62 119.6(3) . .
C66 C67 C62 124.7(3) . .
C69 C68 C692 32.8(12) . .
C69 C68 H68A 109.2 . .
C692 C68 H68A 109.8 . .
C69 C68 H68B 98.3 . .
C692 C68 H68B 125.6 . .
H68A C68 H68B 109.5 . .
C69 C68 H68C 120.1 . .
C692 C68 H68C 91.1 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 C68 125.8(19) . .
C70 C69 H69A 105.9 . .
C68 C69 H69A 105.9 . .
C70 C69 H69B 105.9 . .
C68 C69 H69B 105.9 . .
H69A C69 H69B 106.2 . .
C70 C692 C68 130(2) . .
C70 C692 H69C 104.8 . .
C68 C692 H69C 104.8 . .
C70 C692 H69D 104.8 . .
C68 C692 H69D 104.8 . .
H69C C692 H69D 105.8 . .
C692 C70 C70 137.8(19) . 2_665
C692 C70 C69 35.1(13) . .
C70 C70 C69 137.8(17) 2_665 .
C692 C70 H70A 68.8 . .
C70 C70 H70A 102.6 2_665 .
C69 C70 H70A 102.6 . .
C692 C70 H70B 119.5 . .
C70 C70 H70B 102.6 2_665 .
C69 C70 H70B 102.6 . .
H70A C70 H70B 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.796(2) .
Ti1 O2 1.803(2) .
Ti1 C4 2.331(3) .
Ti1 C5 2.331(3) .
Ti1 C49 2.356(3) .
Ti1 C3 2.365(3) .
Ti1 C1 2.380(3) .
Ti1 C2 2.406(3) .
Ti1 H49A 2.2374 .
Ti1 H49B 2.1712 .
Ti1 H49C 2.2607 .
Si1 O10 1.613(2) .
Si1 O3 1.621(2) .
Si1 O1 1.639(2) .
Si1 C11 1.848(3) .
Si2 O7 1.620(2) .
Si2 O4 1.621(2) .
Si2 O3 1.622(2) .
Si2 C16 1.836(3) .
Si3 O12 1.608(2) .
Si3 O5 1.620(2) .
Si3 O4 1.623(2) .
Si3 C21 1.853(3) .
Si4 O5 1.619(2) .
Si4 O8 1.619(2) .
Si4 O6 1.6206(19) .
Si4 C26 1.844(3) .
Si5 O6 1.6116(19) .
Si5 O11 1.616(2) .
Si5 O2 1.640(2) .
Si5 C31 1.839(3) .
Si6 O11 1.623(2) .
Si6 O10 1.624(2) .
Si6 O9 1.625(2) .
Si6 C36 1.832(3) .
Si7 O8 1.618(2) .
Si7 O9 1.618(2) .
Si7 O7 1.623(2) .
Si7 C41 1.839(3) .
Si8 O12 1.639(2) .
Si8 C47 1.847(4) .
Si8 C48 1.847(4) .
Si8 C46 1.854(4) .
B1 C50 1.643(4) .
B1 C62 1.645(5) .
B1 C56 1.661(4) .
B1 C49 1.680(4) .
C1 C5 1.421(4) .
C1 C2 1.423(4) .
C1 C6 1.498(5) .
C2 C3 1.420(5) .
C2 C7 1.507(4) .
C3 C4 1.416(4) .
C3 C8 1.504(5) .
C4 C5 1.423(5) .
C4 C9 1.498(5) .
C5 C10 1.508(4) .
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 C12 1.507(5) .
C11 C15 1.544(5) .
C11 H11 1.0000 .
C12 C13 1.538(8) .
C12 C132 1.549(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.500(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C132 C142 1.621(18) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C14 C15 1.572(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C142 C15 1.462(12) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.545(6) .
C16 C20 1.547(5) .
C16 H16 1.0000 .
C17 C18 1.528(9) .
C17 C182 1.551(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.622(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C182 C192 1.458(16) .
C182 H18C 0.9900 .
C182 H18D 0.9900 .
C19 C20 1.512(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C192 C20 1.569(14) .
C192 H19C 0.9900 .
C192 H19D 0.9900 .
C20 H20A 0.9700 .
C20 H20B 0.9701 .
C21 C25 1.535(5) .
C21 C22 1.538(5) .
C21 H21 1.0000 .
C22 C232 1.532(9) .
C22 C23 1.550(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.468(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C232 C24 1.564(10) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C24 C25 1.535(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.532(4) .
C26 C30 1.542(5) .
C26 H26 1.0000 .
C27 C28 1.538(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.490(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.519(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.515(5) .
C31 C35 1.546(4) .
C31 C322 1.629(16) .
C31 H31 0.9800 .
C32 C33 1.524(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C322 C33 1.525(16) .
C322 H32C 0.9900 .
C322 H32D 0.9900 .
C33 C342 1.477(15) .
C33 C34 1.507(8) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.533(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C342 C35 1.535(15) .
C342 H34C 0.9900 .
C342 H34D 0.9900 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C40 1.541(4) .
C36 C37 1.548(4) .
C36 H36 1.0000 .
C37 C38 1.529(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.506(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.530(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.538(5) .
C41 C45 1.542(5) .
C41 H41 1.0000 .
C42 C43 1.522(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.463(11) .
C43 C442 1.631(13) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.539(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C442 C45 1.507(12) .
C442 H44C 0.9900 .
C442 H44D 0.9900 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9962 .
C49 H49B 0.8966 .
C49 H49C 0.9963 .
C50 C55 1.387(4) .
C50 C51 1.390(4) .
C51 F5 1.357(4) .
C51 C52 1.371(5) .
C52 F4 1.347(4) .
C52 C53 1.369(6) .
C53 F3 1.345(4) .
C53 C54 1.369(5) .
C54 F2 1.351(4) .
C54 C55 1.383(5) .
C55 F1 1.356(4) .
C56 C57 1.388(5) .
C56 C61 1.390(4) .
C57 F6 1.360(4) .
C57 C58 1.388(4) .
C58 F7 1.356(4) .
C58 C59 1.361(5) .
C59 F8 1.340(4) .
C59 C60 1.366(6) .
C60 F9 1.349(4) .
C60 C61 1.382(4) .
C61 F10 1.347(4) .
C62 C63 1.384(4) .
C62 C67 1.395(4) .
C63 F11 1.350(4) .
C63 C64 1.386(5) .
C64 F12 1.348(4) .
C64 C65 1.373(5) .
C65 F13 1.339(4) .
C65 C66 1.355(5) .
C66 F14 1.348(4) .
C66 C67 1.384(5) .
C67 F15 1.358(4) .
C68 C69 1.42(2) .
C68 C692 1.43(3) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.36(2) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C692 C70 1.30(3) .
C692 H69C 0.9900 .
C692 H69D 0.9900 .
C70 C70 1.31(2) 2_665
C70 H70A 0.9900 .
C70 H70B 0.9900 .
