#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303348.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_4303348
loop_
_publ_author_name
'Olle Viotti'
'Gulaim A. Seisenbaeva'
'Vadim G. Kessler'
_publ_section_title
;
Tripodal Tetrahedral Titanium Coordination in the Silica-Grafted Titania
Epoxidation Catalysts: Is Not It Only a Myth? Selective Formation of
[Cy7Si7O12Ti]2(μ-OR)2(μ-ROH) Cores on Thermal "Dissociation" of
Alkoxytitanasilsesquioxanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9063
_journal_page_last               9065
_journal_paper_doi               10.1021/ic901503y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C99 H176 O27 Si14 Ti2'
_chemical_formula_weight         2287.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.087(3)
_cell_length_b                   25.441(5)
_cell_length_c                   14.559(3)
_cell_measurement_reflns_used    661(I>2sigma(I))
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      1.61
_cell_volume                     6329(2)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       'Bruker SMART'
_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  0.1298
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15839
_diffrn_reflns_theta_full        19.00
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   Semi-Empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1327
_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)+(0.0881P)²+62.7596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                3334
_reflns_number_total             4876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901503y_si_001_1.cif
_cod_data_source_block           tisipr1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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
Ti1 Ti 1.5598(3) 0.45187(15) 0.5044(3) 0.0530(13) Uani 1 1 d DU . .
Si2 Si 1.6595(5) 0.3962(3) 0.3312(5) 0.063(2) Uani 1 1 d U . .
Si3 Si 1.6553(4) 0.3131(2) 0.6692(5) 0.0579(19) Uani 1 1 d U . .
Si4 Si 1.5984(4) 0.2865(2) 0.3788(5) 0.0563(19) Uani 1 1 d U . .
Si5 Si 1.8037(4) 0.3766(3) 0.4537(6) 0.066(2) Uani 1 1 d DU . .
Si6 Si 1.5091(4) 0.3317(2) 0.5482(5) 0.0538(18) Uani 1 1 d U . .
Si7 Si 1.7198(4) 0.4221(3) 0.6215(6) 0.0570(19) Uani 1 1 d U . .
Si1 Si 1.7421(4) 0.2647(2) 0.4982(6) 0.065(2) Uani 1 1 d U . .
O1 O 1.5000 0.5000 0.5924(16) 0.064(5) Uani 1 2 d SU . .
O2 O 1.6723(9) 0.2585(5) 0.4289(11) 0.063(4) Uani 1 1 d U . .
O3 O 1.7441(11) 0.3935(6) 0.3737(13) 0.087(4) Uani 1 1 d U . .
O4 O 1.6229(9) 0.3371(5) 0.3234(11) 0.060(3) Uani 1 1 d U . .
O5 O 1.6979(9) 0.3672(5) 0.6793(11) 0.066(4) Uani 1 1 d U . .
O6 O 1.7792(9) 0.4072(5) 0.5450(12) 0.067(4) Uani 1 1 d U . .
O7 O 1.5703(9) 0.3202(5) 0.6251(11) 0.063(4) Uani 1 1 d U . .
O8 O 1.5021(8) 0.3939(5) 0.5314(9) 0.051(3) Uani 1 1 d U . .
O9 O 1.5370(9) 0.3018(6) 0.4593(11) 0.060(3) Uani 1 1 d U . .
O10 O 1.7039(11) 0.2759(5) 0.5979(12) 0.077(4) Uani 1 1 d U . .
O11 O 1.6425(9) 0.4454(5) 0.5799(11) 0.059(4) Uani 1 1 d U . .
O12 O 1.7942(9) 0.3152(6) 0.4702(12) 0.072(4) Uani 1 1 d U . .
O13 O 1.6069(11) 0.4292(6) 0.4028(11) 0.079(4) Uani 1 1 d U . .
O14 O 1.4471(13) 0.4850(10) 0.4483(16) 0.183(10) Uani 1 1 d DU . .
C1 C 1.4162(14) 0.3040(8) 0.5794(17) 0.058(5) Uani 1 1 d U . .
H1A H 1.3850 0.3040 0.5230 0.070 Uiso 1 1 calc R . .
C2 C 1.557(2) 0.2386(11) 0.292(2) 0.117(9) Uani 1 1 d U . .
H2A H 1.5915 0.2302 0.2403 0.140 Uiso 1 1 calc R . .
C3 C 1.6546(18) 0.4262(12) 0.2199(19) 0.089(7) Uani 1 1 d U . .
H3A H 1.6747 0.4619 0.2303 0.106 Uiso 1 1 calc R . .
C4 C 1.5830(19) 0.4344(13) 0.175(2) 0.117(9) Uani 1 1 d U . .
H4A H 1.5520 0.4584 0.2121 0.140 Uiso 1 1 calc R . .
H4B H 1.5552 0.4012 0.1730 0.140 Uiso 1 1 calc R . .
C5 C 1.5987(18) 0.3104(13) 0.841(2) 0.105(8) Uani 1 1 d U . .
H5A H 1.5489 0.3150 0.8100 0.126 Uiso 1 1 calc R . .
H5B H 1.6186 0.3451 0.8561 0.126 Uiso 1 1 calc R . .
C6 C 1.726(2) 0.3970(13) 0.158(2) 0.129(10) Uani 1 1 d U . .
H6A H 1.7141 0.3602 0.1474 0.154 Uiso 1 1 calc R . .
H6B H 1.7762 0.4001 0.1884 0.154 Uiso 1 1 calc R . .
C7 C 1.652(3) 0.4352(17) 0.017(3) 0.175(12) Uani 1 1 d U . .
H7A H 1.6367 0.4006 -0.0049 0.210 Uiso 1 1 calc R . .
H7B H 1.6589 0.4576 -0.0364 0.210 Uiso 1 1 calc R . .
C8 C 1.8976(12) 0.3857(13) 0.418(2) 0.120(8) Uani 1 1 d DU . .
H8A H 1.8882 0.4215 0.3951 0.144 Uiso 1 1 calc R . .
C9 C 1.6514(17) 0.2857(11) 0.781(2) 0.085(6) Uani 1 1 d U . .
H9A H 1.6222 0.2535 0.7674 0.102 Uiso 1 1 calc R . .
C11 C 1.764(2) 0.4688(11) 0.700(2) 0.109(8) Uani 1 1 d U . .
C12 C 1.2941(15) 0.2999(10) 0.677(2) 0.102(8) Uani 1 1 d U . .
H12A H 1.2734 0.3167 0.7315 0.123 Uiso 1 1 calc R . .
H12B H 1.2553 0.3035 0.6287 0.123 Uiso 1 1 calc R . .
C14 C 1.4229(14) 0.2453(8) 0.608(2) 0.073(7) Uani 1 1 d U . .
H14A H 1.4510 0.2267 0.5606 0.087 Uiso 1 1 calc R . .
H14B H 1.4545 0.2436 0.6637 0.087 Uiso 1 1 calc R . .
C15 C 1.3680(13) 0.3284(9) 0.6478(19) 0.070(6) Uani 1 1 d U . .
H15A H 1.3530 0.3628 0.6252 0.083 Uiso 1 1 calc R . .
H15B H 1.3998 0.3339 0.7022 0.083 Uiso 1 1 calc R . .
C17 C 1.930(2) 0.3668(14) 0.330(3) 0.158(11) Uani 1 1 d U . .
H17A H 1.9078 0.3324 0.3162 0.189 Uiso 1 1 calc R . .
H17B H 1.9138 0.3905 0.2810 0.189 Uiso 1 1 calc R . .
C19 C 1.7170(19) 0.2650(14) 0.816(2) 0.122(9) Uani 1 1 d U . .
H19A H 1.7534 0.2933 0.8281 0.146 Uiso 1 1 calc R . .
H19B H 1.7407 0.2426 0.7692 0.146 Uiso 1 1 calc R . .
C20 C 1.3551(17) 0.2197(10) 0.624(2) 0.098(8) Uani 1 1 d U . .
H20A H 1.3672 0.1836 0.6405 0.118 Uiso 1 1 calc R . .
H20B H 1.3251 0.2189 0.5679 0.118 Uiso 1 1 calc R . .
C21 C 1.722(2) 0.4314(16) 0.064(2) 0.158(11) Uani 1 1 d U . .
H21A H 1.7390 0.4668 0.0785 0.190 Uiso 1 1 calc R . .
H21B H 1.7605 0.4168 0.0219 0.190 Uiso 1 1 calc R . .
C22 C 1.7988(17) 0.2050(12) 0.508(3) 0.137(10) Uani 1 1 d U . .
C23 C 1.9556(18) 0.4014(18) 0.483(2) 0.200(12) Uani 1 1 d DU . .
H23A H 1.9515 0.3766 0.5332 0.240 Uiso 1 1 calc R . .
H23B H 1.9381 0.4350 0.5069 0.240 Uiso 1 1 calc R . .
C25 C 1.785(4) 0.5209(19) 0.658(4) 0.099(12) Uani 0.50 1 d PU . .
H25A H 1.7382 0.5389 0.6373 0.119 Uiso 0.50 1 calc PR . .
H25B H 1.8196 0.5160 0.6060 0.119 Uiso 0.50 1 calc PR . .
C30 C 1.584(2) 0.2769(15) 0.939(2) 0.138(10) Uani 1 1 d U . .
H30A H 1.5550 0.2980 0.9828 0.165 Uiso 1 1 calc R . .
H30B H 1.5548 0.2448 0.9271 0.165 Uiso 1 1 calc R . .
C31 C 1.660(2) 0.2653(17) 0.972(3) 0.161(11) Uani 1 1 d U . .
H31A H 1.6560 0.2466 1.0303 0.193 Uiso 1 1 calc R . .
H31B H 1.6881 0.2979 0.9837 0.193 Uiso 1 1 calc R . .
C34 C 1.707(2) 0.2321(15) 0.905(2) 0.141(11) Uani 1 1 d U . .
H34A H 1.6789 0.1997 0.8918 0.170 Uiso 1 1 calc R . .
H34B H 1.7574 0.2233 0.9307 0.170 Uiso 1 1 calc R . .
C39 C 1.3057(16) 0.2418(10) 0.697(2) 0.104(8) Uani 1 1 d U . .
H39A H 1.3306 0.2373 0.7561 0.125 Uiso 1 1 calc R . .
H39B H 1.2556 0.2240 0.6979 0.125 Uiso 1 1 calc R . .
C41 C 2.048(2) 0.408(2) 0.464(4) 0.231(14) Uani 1 1 d U . .
H41A H 2.0777 0.3767 0.4784 0.277 Uiso 1 1 calc R . .
H41B H 2.0703 0.4381 0.4964 0.277 Uiso 1 1 calc R . .
C43 C 1.416(3) 0.1802(19) 0.225(4) 0.247(17) Uani 1 1 d U . .
H43A H 1.3930 0.1610 0.1742 0.296 Uiso 1 1 calc R . .
H43B H 1.3763 0.1883 0.2706 0.296 Uiso 1 1 calc R . .
C47 C 1.588(3) 0.4570(16) 0.075(2) 0.161(11) Uani 1 1 d U . .
H47A H 1.5948 0.4947 0.0794 0.193 Uiso 1 1 calc R . .
H47B H 1.5384 0.4505 0.0450 0.193 Uiso 1 1 calc R . .
C50 C 1.527(2) 0.1986(11) 0.334(3) 0.162(13) Uani 1 1 d U . .
H50A H 1.4856 0.2113 0.3736 0.194 Uiso 1 1 calc R . .
H50B H 1.5671 0.1835 0.3732 0.194 Uiso 1 1 calc R . .
C57 C 1.491(3) 0.1506(17) 0.268(4) 0.246(18) Uani 1 1 d U . .
H57A H 1.5273 0.1397 0.2214 0.296 Uiso 1 1 calc R . .
H57B H 1.4752 0.1204 0.3047 0.296 Uiso 1 1 calc R . .
C84 C 1.853(2) 0.1036(14) 0.478(3) 0.194(14) Uani 1 1 d DU . .
H84A H 1.8269 0.0841 0.4298 0.232 Uiso 1 1 calc R . .
H84B H 1.8927 0.0804 0.5028 0.232 Uiso 1 1 calc R . .
C83 C 1.796(2) 0.1092(14) 0.550(3) 0.203(16) Uani 1 1 d DU . .
H83A H 1.8215 0.1092 0.6093 0.244 Uiso 1 1 calc R . .
H83B H 1.7595 0.0799 0.5482 0.244 Uiso 1 1 calc R . .
C81 C 1.357(2) 0.4516(16) 0.423(3) 0.226(15) Uani 1 1 d DU . .
C79 C 1.891(2) 0.1419(14) 0.436(3) 0.196(13) Uani 1 1 d DU . .
H79A H 1.9407 0.1482 0.4672 0.235 Uiso 1 1 calc R . .
H79B H 1.9025 0.1318 0.3733 0.235 Uiso 1 1 calc R . .
C78 C 1.748(2) 0.1641(11) 0.536(3) 0.175(14) Uani 1 1 d U . .
H78A H 1.7079 0.1592 0.4900 0.209 Uiso 1 1 calc R . .
H78B H 1.7231 0.1737 0.5933 0.209 Uiso 1 1 calc R . .
C77 C 1.837(3) 0.4907(16) 0.839(3) 0.205(13) Uani 1 1 d DU . .
H77A H 1.8013 0.5041 0.8857 0.246 Uiso 1 1 calc R . .
H77B H 1.8754 0.4692 0.8704 0.246 Uiso 1 1 calc R . .
C76 C 1.875(3) 0.5330(16) 0.800(3) 0.190(13) Uani 1 1 d U . .
H76A H 1.9237 0.5215 0.7719 0.228 Uiso 1 1 calc R . .
H76B H 1.8871 0.5592 0.8462 0.228 Uiso 1 1 calc R . .
C66 C 1.5000 0.5000 0.686(3) 0.098(10) Uani 1 2 d SDU . .
C73 C 1.792(3) 0.4569(14) 0.777(2) 0.178(12) Uani 1 1 d DU . .
H73A H 1.8249 0.4264 0.7664 0.213 Uiso 1 1 calc R . .
H73B H 1.7478 0.4444 0.8129 0.213 Uiso 1 1 calc R . .
C27 C 1.451(3) 0.2173(17) 0.202(4) 0.231(15) Uani 1 1 d U . .
H27A H 1.4220 0.2318 0.1502 0.277 Uiso 1 1 calc R . .
H27B H 1.4998 0.2043 0.1764 0.277 Uiso 1 1 calc R . .
C52 C 1.474(2) 0.2660(13) 0.265(3) 0.172(12) Uani 1 1 d U . .
H52A H 1.4793 0.2987 0.2315 0.206 Uiso 1 1 calc R . .
H52B H 1.4387 0.2705 0.3171 0.206 Uiso 1 1 calc R . .
C75 C 1.842(2) 0.1921(12) 0.437(3) 0.175(12) Uani 1 1 d U . .
H75A H 1.8780 0.2211 0.4261 0.210 Uiso 1 1 calc R . .
H75B H 1.8079 0.1904 0.3841 0.210 Uiso 1 1 calc R . .
C80 C 1.827(2) 0.5537(13) 0.735(3) 0.149(11) Uani 1 1 d U . .
H80A H 1.8571 0.5806 0.7036 0.179 Uiso 1 1 calc R . .
H80B H 1.7859 0.5720 0.7682 0.179 Uiso 1 1 calc R . .
C51 C 2.042(3) 0.419(2) 0.347(3) 0.246(15) Uani 1 1 d DU . .
H51A H 1.9996 0.4426 0.3297 0.295 Uiso 1 1 calc R . .
H51B H 2.0909 0.4305 0.3194 0.295 Uiso 1 1 calc R . .
C46 C 2.024(2) 0.363(2) 0.330(4) 0.225(14) Uani 1 1 d U . .
H46A H 2.0429 0.3403 0.3797 0.270 Uiso 1 1 calc R . .
H46B H 2.0445 0.3503 0.2721 0.270 Uiso 1 1 calc R . .
C66A C 1.513(2) 0.5477(9) 0.7357(17) 0.130(13) Uani 1 1 d DU . .
H66A H 1.5229 0.5758 0.6932 0.194 Uiso 1 1 calc R . .
H66B H 1.5577 0.5434 0.7753 0.194 Uiso 1 1 calc R . .
H66C H 1.4678 0.5558 0.7720 0.194 Uiso 1 1 calc R . .
C3A C 1.382(2) 0.428(3) 0.337(3) 0.30(3) Uani 1 1 d DU . .
H3A1 H 1.4351 0.4373 0.3240 0.443 Uiso 1 1 calc R . .
H3A2 H 1.3488 0.4403 0.2879 0.443 Uiso 1 1 calc R . .
H3A3 H 1.3776 0.3903 0.3409 0.443 Uiso 1 1 calc R . .
C4A C 1.982(9) 0.523(5) 1.045(6) 0.45(5) Uiso 1 1 d U . .
C6A C 1.962(6) 0.602(5) 1.044(8) 0.45(4) Uiso 1 1 d U . .
C7A C 2.072(7) 0.553(4) 1.073(8) 0.46(5) Uiso 1 1 d U . .
C3B C 1.275(2) 0.446(2) 0.447(3) 0.30(2) Uani 1 1 d DU . .
H3B1 H 1.2582 0.4776 0.4782 0.444 Uiso 1 1 calc R . .
H3B2 H 1.2685 0.4165 0.4865 0.444 Uiso 1 1 calc R . .
H3B3 H 1.2452 0.4417 0.3921 0.444 Uiso 1 1 calc R . .
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'
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
O13 Ti1 O8 99.4(6) . . ?
O13 Ti1 O11 97.0(8) . . ?
O8 Ti1 O11 102.7(7) . . ?
O13 Ti1 O14 86.6(8) . 2_865 ?
O8 Ti1 O14 141.7(10) . 2_865 ?
O11 Ti1 O14 114.1(11) . 2_865 ?
O13 Ti1 O1 160.1(7) . . ?
O8 Ti1 O1 94.6(5) . . ?
O11 Ti1 O1 93.7(7) . . ?
O14 Ti1 O1 73.7(7) 2_865 . ?
O13 Ti1 O14 101.9(9) . . ?
O8 Ti1 O14 85.3(9) . . ?
O11 Ti1 O14 158.0(8) . . ?
O14 Ti1 O14 56.5(16) 2_865 . ?
O1 Ti1 O14 65.0(7) . . ?
O13 Ti1 Ti1 122.6(6) . 2_865 ?
O8 Ti1 Ti1 106.0(5) . 2_865 ?
O11 Ti1 Ti1 125.0(5) . 2_865 ?
O14 Ti1 Ti1 43.6(5) 2_865 2_865 ?
O1 Ti1 Ti1 38.8(5) . 2_865 ?
O14 Ti1 Ti1 33.5(7) . 2_865 ?
O4 Si2 O3 109.9(9) . . ?
O4 Si2 O13 108.2(9) . . ?
O3 Si2 O13 106.2(11) . . ?
O4 Si2 C3 108.2(13) . . ?
O3 Si2 C3 114.6(13) . . ?
O13 Si2 C3 109.6(11) . . ?
O5 Si3 O7 111.2(8) . . ?
O5 Si3 O10 109.5(10) . . ?
O7 Si3 O10 105.8(10) . . ?
O5 Si3 C9 106.2(12) . . ?
O7 Si3 C9 112.3(12) . . ?
O10 Si3 C9 112.0(11) . . ?
O4 Si4 O2 112.5(9) . . ?
O4 Si4 O9 110.3(8) . . ?
O2 Si4 O9 106.5(9) . . ?
O4 Si4 C2 106.5(13) . . ?
O2 Si4 C2 107.9(12) . . ?
O9 Si4 C2 113.3(14) . . ?
O3 Si5 O12 107.9(9) . . ?
O3 Si5 O6 107.9(10) . . ?
O12 Si5 O6 109.1(9) . . ?
O3 Si5 C8 109.7(14) . . ?
O12 Si5 C8 106.1(14) . . ?
O6 Si5 C8 116.0(14) . . ?
O7 Si6 O8 110.2(8) . . ?
O7 Si6 O9 107.2(9) . . ?
O8 Si6 O9 111.9(8) . . ?
O7 Si6 C1 109.7(10) . . ?
O8 Si6 C1 111.2(9) . . ?
O9 Si6 C1 106.6(10) . . ?
O11 Si7 O6 111.4(10) . . ?
O11 Si7 O5 108.8(8) . . ?
O6 Si7 O5 107.6(8) . . ?
O11 Si7 C11 110.3(13) . . ?
O6 Si7 C11 109.6(13) . . ?
O5 Si7 C11 109.0(12) . . ?
O2 Si1 O12 109.7(9) . . ?
O2 Si1 O10 106.7(10) . . ?
O12 Si1 O10 108.0(9) . . ?
O2 Si1 C22 112.0(16) . . ?
O12 Si1 C22 113.2(11) . . ?
O10 Si1 C22 107.0(14) . . ?
C66 O1 Ti1 128.8(5) . 2_865 ?
C66 O1 Ti1 128.8(5) . . ?
Ti1 O1 Ti1 102.4(10) 2_865 . ?
Si1 O2 Si4 146.6(9) . . ?
Si5 O3 Si2 151.6(13) . . ?
Si4 O4 Si2 144.9(11) . . ?
Si3 O5 Si7 142.3(11) . . ?
Si7 O6 Si5 152.5(11) . . ?
Si6 O7 Si3 156.8(12) . . ?
Si6 O8 Ti1 142.4(9) . . ?
Si4 O9 Si6 155.0(11) . . ?
Si1 O10 Si3 151.5(11) . . ?
Si7 O11 Ti1 158.8(10) . . ?
Si1 O12 Si5 151.3(11) . . ?
Si2 O13 Ti1 163.3(12) . . ?
C81 O14 Ti1 117.3(16) . 2_865 ?
C81 O14 Ti1 128.8(19) . . ?
Ti1 O14 Ti1 102.9(10) 2_865 . ?
C15 C1 C14 106(2) . . ?
C15 C1 Si6 120.9(16) . . ?
C14 C1 Si6 112.4(17) . . ?
C50 C2 C52 96(3) . . ?
C50 C2 Si4 110(3) . . ?
C52 C2 Si4 102.2(19) . . ?
C4 C3 C6 117(3) . . ?
C4 C3 Si2 121(2) . . ?
C6 C3 Si2 105.0(17) . . ?
C3 C4 C47 116(3) . . ?
C9 C5 C30 114(3) . . ?
C3 C6 C21 101(2) . . ?
C21 C7 C47 112(4) . . ?
C23 C8 C17 114(2) . . ?
C23 C8 Si5 119(2) . . ?
C17 C8 Si5 125(2) . . ?
C19 C9 C5 118(3) . . ?
C19 C9 Si3 118(2) . . ?
C5 C9 Si3 115(2) . . ?
C73 C11 C25 119(3) . . ?
C73 C11 Si7 124(2) . . ?
C25 C11 Si7 115(3) . . ?
C39 C12 C15 114(2) . . ?
C20 C14 C1 117(2) . . ?
C1 C15 C12 118(2) . . ?
C46 C17 C8 113(4) . . ?
C9 C19 C34 116(3) . . ?
C14 C20 C39 116(2) . . ?
C7 C21 C6 119(4) . . ?
C75 C22 C78 113(4) . . ?
C75 C22 Si1 117(2) . . ?
C78 C22 Si1 108(2) . . ?
C8 C23 C41 127(3) . . ?
C11 C25 C80 107(4) . . ?
C31 C30 C5 105(3) . . ?
C30 C31 C34 112(4) . . ?
C31 C34 C19 108(3) . . ?
C20 C39 C12 108(3) . . ?
C23 C41 C51 97(3) . . ?
C27 C43 C57 95(5) . . ?
C4 C47 C7 116(3) . . ?
C2 C50 C57 117(4) . . ?
C43 C57 C50 100(3) . . ?
C83 C84 C79 127(3) . . ?
C84 C83 C78 109(2) . . ?
C3B C81 C3A 116(2) . . ?
C3B C81 O14 145(3) . . ?
C3A C81 O14 97(3) . . ?
C75 C79 C84 110(2) . . ?
C22 C78 C83 111(3) . . ?
C76 C77 C73 117(3) . . ?
C77 C76 C80 108(4) . . ?
O1 C66 C66A 120.4(18) . . ?
O1 C66 C66A 120.4(18) . 2_865 ?
C66A C66 C66A 119(4) . 2_865 ?
C11 C73 C77 127(3) . . ?
C43 C27 C52 125(6) . . ?
C2 C52 C27 91(3) . . ?
C22 C75 C79 122(3) . . ?
C76 C80 C25 124(4) . . ?
C46 C51 C41 91(4) . . ?
C51 C46 C17 98(4) . . ?
C7A C4A C6A 74(7) . . ?
C7A C4A C7A 135(8) . 2_965 ?
C6A C4A C7A 144(9) . 2_965 ?
C7A C4A C4A 88(10) . 2_965 ?
C6A C4A C4A 161(10) . 2_965 ?
C7A C4A C4A 55(10) 2_965 2_965 ?
C4A C6A C7A 48(5) . . ?
C4A C7A C4A 37(7) . 2_965 ?
C4A C7A C6A 58(5) . . ?
C4A C7A C6A 96(7) 2_965 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O13 1.781(16) . ?
Ti1 O8 1.816(14) . ?
Ti1 O11 1.798(16) . ?
Ti1 O14 1.81(2) 2_865 ?
Ti1 O1 2.045(15) . ?
Ti1 O14 2.256(14) . ?
Ti1 Ti1 3.189(8) 2_865 ?
Si2 O4 1.631(15) . ?
Si2 O3 1.574(19) . ?
Si2 O13 1.613(18) . ?
Si2 C3 1.79(3) . ?
Si3 O5 1.563(16) . ?
Si3 O7 1.599(17) . ?
Si3 O10 1.632(18) . ?
Si3 C9 1.76(3) . ?
Si4 O4 1.577(16) . ?
Si4 O2 1.624(17) . ?
Si4 O9 1.620(17) . ?
Si4 C2 1.89(3) . ?
Si5 O3 1.607(19) . ?
Si5 O12 1.588(16) . ?
Si5 O6 1.596(17) . ?
Si5 C8 1.703(17) . ?
Si6 O7 1.560(16) . ?
Si6 O8 1.605(15) . ?
Si6 O9 1.577(16) . ?
Si6 C1 1.80(2) . ?
Si7 O11 1.569(16) . ?
Si7 O6 1.555(17) . ?
Si7 O5 1.673(16) . ?
Si7 C11 1.81(3) . ?
Si1 O2 1.570(17) . ?
Si1 O12 1.615(16) . ?
Si1 O10 1.617(19) . ?
Si1 C22 1.81(3) . ?
O1 C66 1.36(4) . ?
O1 Ti1 2.045(15) 2_865 ?
O14 C81 1.79(4) . ?
O14 Ti1 1.81(2) 2_865 ?
C1 C15 1.43(3) . ?
C1 C14 1.55(3) . ?
C2 C50 1.29(4) . ?
C2 C52 1.64(4) . ?
C3 C4 1.40(4) . ?
C3 C6 1.68(4) . ?
C4 C47 1.56(4) . ?
C5 C9 1.41(3) . ?
C5 C30 1.68(4) . ?
C6 C21 1.63(4) . ?
C7 C21 1.39(5) . ?
C7 C47 1.49(5) . ?
C8 C23 1.431(19) . ?
C8 C17 1.47(4) . ?
C9 C19 1.34(3) . ?
C11 C73 1.26(4) . ?
C11 C25 1.50(5) . ?
C12 C39 1.52(3) . ?
C12 C15 1.52(3) . ?
C14 C20 1.35(3) . ?
C17 C46 1.61(5) . ?
C19 C34 1.56(4) . ?
C20 C39 1.46(4) . ?
C22 C75 1.32(4) . ?
C22 C78 1.41(4) . ?
C23 C41 1.62(4) . ?
C25 C80 1.57(6) . ?
C30 C31 1.43(4) . ?
C31 C34 1.52(4) . ?
C41 C51 1.73(7) . ?
C43 C27 1.17(6) . ?
C43 C57 1.61(6) . ?
C50 C57 1.67(5) . ?
C84 C83 1.436(19) . ?
C84 C79 1.33(4) . ?
C83 C78 1.63(4) . ?
C81 C3B 1.448(16) . ?
C81 C3A 1.462(16) . ?
C79 C75 1.53(3) . ?
C77 C76 1.38(5) . ?
C77 C73 1.465(19) . ?
C76 C80 1.36(4) . ?
C66 C66A 1.429(18) . ?
C66 C66A 1.429(17) 2_865 ?
C27 C52 1.59(5) . ?
C51 C46 1.49(6) . ?
C4A C7A 1.78(16) . ?
C4A C6A 2.04(13) . ?
C4A C7A 2.18(17) 2_965 ?
C4A C4A 1.3(2) 2_965 ?
C6A C7A 2.30(14) . ?
C7A C4A 2.18(17) 2_965 ?
