#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/11/7111155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111155
loop_
_publ_author_name
'Edelmann, Frank T.'
'Gießmann, Stephan'
'Fischer, Axel'
_publ_section_title
;
 A novel route to advanced model systems for silica-immobilized olefin
 polymerization catalysts
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2153
_journal_paper_doi               10.1039/b007854i
_journal_year                    2000
_chemical_formula_sum            'C71.5 H129 O12 Si9 Ti'
_chemical_formula_weight         1481.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.616(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0870(6)
_cell_length_b                   26.1626(3)
_cell_length_c                   24.4490(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.7
_cell_volume                     8297.2(5)
_computing_cell_refinement       'Bruker AXS SMART CCD System'
_computing_data_collection       'Bruker AXS SMART CCD System'
_computing_data_reduction        'Bruker AXS SMART CCD System'
_computing_molecular_graphics    'Siemens XP5'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART CCD System'
_diffrn_measurement_method       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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54689
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         20363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+1.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                14323
_reflns_number_total             20363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007854isup1.cif
_cod_data_source_block           fulti
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C71.50 H129 O12 Si9 Ti'
_cod_database_code               7111155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Ti Ti 0.25038(3) 0.870670(16) 0.485225(15) 0.02364(10) Uani 1 1 d .
Si1 Si 0.07268(5) 0.84922(2) 0.36615(2) 0.02227(13) Uani 1 1 d .
Si2 Si 0.09071(5) 0.75834(2) 0.28387(2) 0.02155(13) Uani 1 1 d .
Si3 Si -0.01407(5) 0.82720(2) 0.18665(2) 0.02126(13) Uani 1 1 d .
Si4 Si 0.04551(5) 0.92077(2) 0.26070(2) 0.02125(13) Uani 1 1 d .
Si5 Si 0.47660(5) 0.72925(3) 0.29974(3) 0.03262(16) Uani 1 1 d .
Si6 Si 0.27765(5) 0.74841(2) 0.21795(2) 0.02224(13) Uani 1 1 d .
Si7 Si 0.19472(5) 0.83727(2) 0.13896(2) 0.02282(13) Uani 1 1 d .
Si8 Si 0.22052(5) 0.94724(2) 0.18811(2) 0.02425(14) Uani 1 1 d .
Si9 Si 0.45754(6) 0.95252(3) 0.22521(3) 0.04186(19) Uani 1 1 d .
O1 O 0.09892(13) 0.79502(7) 0.33712(6) 0.0315(4) Uani 1 1 d .
O2 O 0.01598(12) 0.78276(6) 0.23217(6) 0.0277(3) Uani 1 1 d .
O3 O -0.02004(12) 0.88165(6) 0.21768(6) 0.0261(3) Uani 1 1 d .
O4 O 0.07720(13) 0.89363(7) 0.31953(6) 0.0318(4) Uani 1 1 d .
O5 O 0.20584(12) 0.75105(6) 0.26723(6) 0.0260(3) Uani 1 1 d .
O6 O 0.07411(12) 0.82988(7) 0.14607(6) 0.0297(4) Uani 1 1 d .
O7 O 0.15042(13) 0.93574(7) 0.23651(6) 0.0296(4) Uani 1 1 d .
O8 O 0.39662(12) 0.74408(7) 0.24482(6) 0.0308(4) Uani 1 1 d .
O9 O 0.26539(13) 0.80088(6) 0.18238(6) 0.0287(4) Uani 1 1 d .
O10 O 0.22910(13) 0.89599(6) 0.15135(6) 0.0306(4) Uani 1 1 d .
O11 O 0.33368(13) 0.96385(7) 0.21677(7) 0.0369(4) Uani 1 1 d .
O12 O 0.15452(12) 0.85968(6) 0.41935(6) 0.0261(3) Uani 1 1 d .
C11 C -0.06336(17) 0.84456(9) 0.38174(8) 0.0235(4) Uani 1 1 d .
H11 H -0.0694 0.8107 0.4001 0.028 Uiso 1 1 calc R
C12 C -0.09373(19) 0.88523(10) 0.42202(9) 0.0308(5) Uani 1 1 d .
H12A H -0.0458 0.8834 0.4569 0.037 Uiso 1 1 calc R
H12B H -0.0873 0.9196 0.4059 0.037 Uiso 1 1 calc R
C13 C -0.2046(2) 0.87752(12) 0.43444(10) 0.0391(6) Uani 1 1 d .
H13A H -0.2092 0.8448 0.4543 0.047 Uiso 1 1 calc R
H13B H -0.2229 0.9054 0.4587 0.047 Uiso 1 1 calc R
C14 C -0.2810(2) 0.87693(12) 0.38154(12) 0.0433(7) Uani 1 1 d .
H14A H -0.2817 0.9109 0.3636 0.052 Uiso 1 1 calc R
H14B H -0.3511 0.8700 0.3907 0.052 Uiso 1 1 calc R
C15 C -0.2518(2) 0.83605(11) 0.34157(11) 0.0372(6) Uani 1 1 d .
H15A H -0.2578 0.8018 0.3580 0.045 Uiso 1 1 calc R
H15B H -0.3000 0.8376 0.3068 0.045 Uiso 1 1 calc R
C16 C -0.14217(18) 0.84402(10) 0.32913(9) 0.0280(5) Uani 1 1 d .
H16A H -0.1383 0.8769 0.3094 0.034 Uiso 1 1 calc R
H16B H -0.1242 0.8163 0.3045 0.034 Uiso 1 1 calc R
C21 C 0.03518(18) 0.69523(9) 0.29799(10) 0.0284(5) Uani 1 1 d .
H21 H 0.0399 0.6737 0.2646 0.034 Uiso 1 1 calc R
C22 C -0.0800(2) 0.69791(11) 0.30495(12) 0.0410(6) Uani 1 1 d .
H22A H -0.0887 0.7192 0.3375 0.049 Uiso 1 1 calc R
H22B H -0.1187 0.7143 0.2720 0.049 Uiso 1 1 calc R
C23 C -0.1241(2) 0.64481(11) 0.31247(14) 0.0498(8) Uani 1 1 d .
H23A H -0.1971 0.6479 0.3186 0.060 Uiso 1 1 calc R
H23B H -0.1217 0.6246 0.2785 0.060 Uiso 1 1 calc R
C24 C -0.0641(2) 0.61741(12) 0.36082(14) 0.0516(8) Uani 1 1 d .
H24A H -0.0922 0.5825 0.3634 0.062 Uiso 1 1 calc R
H24B H -0.0727 0.6358 0.3953 0.062 Uiso 1 1 calc R
C25 C 0.0494(2) 0.61398(11) 0.35535(13) 0.0455(7) Uani 1 1 d .
H25A H 0.0589 0.5918 0.3236 0.055 Uiso 1 1 calc R
H25B H 0.0866 0.5981 0.3890 0.055 Uiso 1 1 calc R
C26 C 0.0955(2) 0.66684(10) 0.34697(11) 0.0350(6) Uani 1 1 d .
H26A H 0.1681 0.6629 0.3405 0.042 Uiso 1 1 calc R
H26B H 0.0947 0.6874 0.3809 0.042 Uiso 1 1 calc R
C31 C -0.14026(18) 0.81408(9) 0.14540(9) 0.0252(5) Uani 1 1 d .
H31 H -0.1347 0.7800 0.1275 0.030 Uiso 1 1 calc R
C32 C -0.22914(19) 0.81051(11) 0.18020(10) 0.0339(6) Uani 1 1 d .
H32A H -0.2147 0.7827 0.2076 0.041 Uiso 1 1 calc R
H32B H -0.2338 0.8429 0.2006 0.041 Uiso 1 1 calc R
C33 C -0.3324(2) 0.80011(12) 0.14464(12) 0.0438(7) Uani 1 1 d .
H33A H -0.3305 0.7658 0.1276 0.053 Uiso 1 1 calc R
H33B H -0.3881 0.8002 0.1683 0.053 Uiso 1 1 calc R
C34 C -0.3556(2) 0.83997(12) 0.09962(11) 0.0450(7) Uani 1 1 d .
H34A H -0.3641 0.8738 0.1165 0.054 Uiso 1 1 calc R
H34B H -0.4211 0.8313 0.0763 0.054 Uiso 1 1 calc R
C35 C -0.2687(2) 0.84241(12) 0.06396(10) 0.0409(6) Uani 1 1 d .
H35A H -0.2838 0.8695 0.0358 0.049 Uiso 1 1 calc R
H35B H -0.2645 0.8095 0.0445 0.049 Uiso 1 1 calc R
C36 C -0.1655(2) 0.85346(11) 0.09875(10) 0.0361(6) Uani 1 1 d .
H36A H -0.1673 0.8881 0.1150 0.043 Uiso 1 1 calc R
H36B H -0.1102 0.8530 0.0747 0.043 Uiso 1 1 calc R
C41 C -0.0345(2) 0.97793(10) 0.27131(14) 0.0471(7) Uani 1 1 d .
H41 H -0.0535 0.9716 0.3090 0.057 Uiso 1 1 calc R
C42 C -0.1391(2) 0.98120(11) 0.23668(13) 0.0430(7) Uani 1 1 d .
H42A H -0.1783 0.9497 0.2421 0.052 Uiso 1 1 calc R
H42B H -0.1294 0.9829 0.1972 0.052 Uiso 1 1 calc R
C43 C -0.2019(2) 1.02720(12) 0.25059(17) 0.0591(9) Uani 1 1 d .
H43A H -0.2579 1.0328 0.2198 0.071 Uiso 1 1 calc R
H43B H -0.2345 1.0189 0.2838 0.071 Uiso 1 1 calc R
C44 C -0.1447(3) 1.07494(12) 0.26074(18) 0.0673(11) Uani 1 1 d .
H44A H -0.1371 1.0905 0.2246 0.081 Uiso 1 1 calc R
H44B H -0.1870 1.0986 0.2800 0.081 Uiso 1 1 calc R
C45 C -0.0427(2) 1.07181(11) 0.29280(14) 0.0510(8) Uani 1 1 d .
H45A H -0.0511 1.0700 0.3324 0.061 Uiso 1 1 calc R
H45B H -0.0049 1.1037 0.2871 0.061 Uiso 1 1 calc R
C46 C 0.0224(2) 1.02693(10) 0.27914(14) 0.0474(7) Uani 1 1 d .
H46A H 0.0523 1.0349 0.2450 0.057 Uiso 1 1 calc R
H46B H 0.0803 1.0227 0.3093 0.057 Uiso 1 1 calc R
C51 C 0.4275(3) 0.67127(13) 0.33193(14) 0.0671(11) Uani 1 1 d .
H51A H 0.3566 0.6773 0.3391 0.080 Uiso 1 1 calc R
H51B H 0.4713 0.6639 0.3668 0.080 Uiso 1 1 calc R
H51C H 0.4289 0.6421 0.3069 0.080 Uiso 1 1 calc R
C52 C 0.6032(2) 0.71743(13) 0.27655(15) 0.0587(9) Uani 1 1 d .
H52A H 0.5974 0.6888 0.2504 0.070 Uiso 1 1 calc R
H52B H 0.6539 0.7091 0.3085 0.070 Uiso 1 1 calc R
H52C H 0.6254 0.7481 0.2584 0.070 Uiso 1 1 calc R
C53 C 0.4851(2) 0.78228(12) 0.34968(11) 0.0473(7) Uani 1 1 d .
H53A H 0.5159 0.8121 0.3340 0.057 Uiso 1 1 calc R
H53B H 0.5282 0.7719 0.3838 0.057 Uiso 1 1 calc R
H53C H 0.4159 0.7910 0.3578 0.057 Uiso 1 1 calc R
C61 C 0.2401(2) 0.69242(10) 0.17295(10) 0.0323(5) Uani 1 1 d .
H61 H 0.1679 0.6986 0.1552 0.039 Uiso 1 1 calc R
C62 C 0.3068(3) 0.68609(11) 0.12602(10) 0.0445(7) Uani 1 1 d .
H62A H 0.3065 0.7184 0.1049 0.053 Uiso 1 1 calc R
H62B H 0.3788 0.6787 0.1419 0.053 Uiso 1 1 calc R
C63 C 0.2661(3) 0.64260(13) 0.08706(12) 0.0621(10) Uani 1 1 d .
H63A H 0.1968 0.6518 0.0683 0.075 Uiso 1 1 calc R
H63B H 0.3123 0.6383 0.0585 0.075 Uiso 1 1 calc R
C64 C 0.2594(3) 0.59258(12) 0.11749(12) 0.0559(9) Uani 1 1 d .
H64A H 0.3299 0.5805 0.1309 0.067 Uiso 1 1 calc R
H64B H 0.2259 0.5666 0.0916 0.067 Uiso 1 1 calc R
C65 C 0.1988(2) 0.59763(12) 0.16615(14) 0.0526(8) Uani 1 1 d .
H65A H 0.2038 0.5653 0.1874 0.063 Uiso 1 1 calc R
H65B H 0.1252 0.6036 0.1523 0.063 Uiso 1 1 calc R
C66 C 0.2394(2) 0.64168(10) 0.20412(11) 0.0360(6) Uani 1 1 d .
H66A H 0.3103 0.6337 0.2214 0.043 Uiso 1 1 calc R
H66B H 0.1956 0.6452 0.2340 0.043 Uiso 1 1 calc R
C71 C 0.20911(19) 0.81890(10) 0.06737(9) 0.0304(5) Uani 1 1 d .
H71 H 0.1937 0.7815 0.0645 0.036 Uiso 1 1 calc R
C72 C 0.1315(2) 0.84464(14) 0.02414(10) 0.0495(8) Uani 1 1 d .
H72A H 0.1446 0.8819 0.0245 0.059 Uiso 1 1 calc R
H72B H 0.0610 0.8390 0.0335 0.059 Uiso 1 1 calc R
C73 C 0.1385(3) 0.82362(17) -0.03360(11) 0.0671(11) Uani 1 1 d .
H73A H 0.1176 0.7872 -0.0351 0.081 Uiso 1 1 calc R
H73B H 0.0902 0.8426 -0.0609 0.081 Uiso 1 1 calc R
C74 C 0.2463(3) 0.82819(17) -0.04864(12) 0.0673(10) Uani 1 1 d .
H74A H 0.2630 0.8648 -0.0528 0.081 Uiso 1 1 calc R
H74B H 0.2492 0.8112 -0.0846 0.081 Uiso 1 1 calc R
C75 C 0.3258(3) 0.80440(17) -0.00569(12) 0.0669(11) Uani 1 1 d .
H75A H 0.3955 0.8113 -0.0155 0.080 Uiso 1 1 calc R
H75B H 0.3158 0.7669 -0.0058 0.080 Uiso 1 1 calc R
C76 C 0.3190(2) 0.82517(13) 0.05249(10) 0.0422(7) Uani 1 1 d .
H76A H 0.3382 0.8618 0.0541 0.051 Uiso 1 1 calc R
H76B H 0.3682 0.8065 0.0796 0.051 Uiso 1 1 calc R
C81 C 0.16399(19) 1.00023(9) 0.14348(9) 0.0276(5) Uani 1 1 d .
H81 H 0.1567 1.0298 0.1686 0.033 Uiso 1 1 calc R
C82 C 0.2343(2) 1.01849(11) 0.10189(11) 0.0393(6) Uani 1 1 d .
H82A H 0.3037 1.0262 0.1216 0.047 Uiso 1 1 calc R
H82B H 0.2415 0.9909 0.0749 0.047 Uiso 1 1 calc R
C83 C 0.1904(3) 1.06621(12) 0.07134(12) 0.0495(8) Uani 1 1 d .
H83A H 0.1900 1.0948 0.0979 0.059 Uiso 1 1 calc R
H83B H 0.2352 1.0761 0.0435 0.059 Uiso 1 1 calc R
C84 C 0.0811(3) 1.05732(13) 0.04271(12) 0.0564(9) Uani 1 1 d .
H84A H 0.0529 1.0898 0.0264 0.068 Uiso 1 1 calc R
H84B H 0.0828 1.0324 0.0124 0.068 Uiso 1 1 calc R
C85 C 0.0114(2) 1.03739(12) 0.08246(12) 0.0491(7) Uani 1 1 d .
H85A H -0.0569 1.0291 0.0619 0.059 Uiso 1 1 calc R
H85B H 0.0015 1.0644 0.1096 0.059 Uiso 1 1 calc R
C86 C 0.0559(2) 0.98971(11) 0.11299(11) 0.0385(6) Uani 1 1 d .
H86A H 0.0595 0.9616 0.0863 0.046 Uiso 1 1 calc R
H86B H 0.0098 0.9788 0.1398 0.046 Uiso 1 1 calc R
C91 C 0.5155(3) 0.9971(2) 0.28039(15) 0.0957(17) Uani 1 1 d .
H91A H 0.5005 1.0325 0.2688 0.115 Uiso 1 1 calc R
H91B H 0.5903 0.9920 0.2869 0.115 Uiso 1 1 calc R
H91C H 0.4862 0.9903 0.3145 0.115 Uiso 1 1 calc R
C92 C 0.4800(4) 0.88595(19) 0.2457(3) 0.122(2) Uani 1 1 d .
H92A H 0.4416 0.8780 0.2764 0.146 Uiso 1 1 calc R
H92B H 0.5538 0.8805 0.2572 0.146 Uiso 1 1 calc R
H92C H 0.4565 0.8636 0.2143 0.146 Uiso 1 1 calc R
C93 C 0.5112(3) 0.96580(14) 0.16071(13) 0.0569(9) Uani 1 1 d .
H93A H 0.4799 0.9427 0.1317 0.068 Uiso 1 1 calc R
H93B H 0.5860 0.9605 0.1666 0.068 Uiso 1 1 calc R
H93C H 0.4964 1.0013 0.1495 0.068 Uiso 1 1 calc R
C101 C 0.29944(19) 0.94352(10) 0.43433(10) 0.0310(5) Uani 1 1 d .
C102 C 0.3884(2) 0.92684(10) 0.46941(11) 0.0359(6) Uani 1 1 d .
C103 C 0.3710(2) 0.93586(10) 0.52445(11) 0.0398(6) Uani 1 1 d .
C104 C 0.2698(2) 0.95493(10) 0.52355(10) 0.0372(6) Uani 1 1 d .
C105 C 0.22557(19) 0.96010(9) 0.46758(10) 0.0299(5) Uani 1 1 d .
C106 C 0.2901(2) 0.94499(12) 0.37226(10) 0.0444(7) Uani 1 1 d .
H10A H 0.2225 0.9588 0.3573 0.053 Uiso 1 1 calc R
H10B H 0.2972 0.9103 0.3581 0.053 Uiso 1 1 calc R
H10C H 0.3445 0.9668 0.3610 0.053 Uiso 1 1 calc R
C107 C 0.4886(2) 0.91074(13) 0.45052(15) 0.0556(8) Uani 1 1 d .
H10D H 0.5272 0.9411 0.4419 0.067 Uiso 1 1 calc R
H10E H 0.4743 0.8894 0.4175 0.067 Uiso 1 1 calc R
H10F H 0.5295 0.8913 0.4799 0.067 Uiso 1 1 calc R
C108 C 0.4559(3) 0.93635(13) 0.57271(14) 0.0652(10) Uani 1 1 d .
H10G H 0.5050 0.9636 0.5676 0.078 Uiso 1 1 calc R
H10H H 0.4916 0.9033 0.5750 0.078 Uiso 1 1 calc R
H10I H 0.4261 0.9424 0.6069 0.078 Uiso 1 1 calc R
C109 C 0.2203(3) 0.97321(12) 0.57229(12) 0.0630(10) Uani 1 1 d .
H10J H 0.2509 0.9552 0.6056 0.076 Uiso 1 1 calc R
H10K H 0.1460 0.9663 0.5658 0.076 Uiso 1 1 calc R
H10L H 0.2316 1.0100 0.5772 0.076 Uiso 1 1 calc R
C110 C 0.1204(2) 0.98135(11) 0.44805(13) 0.0450(7) Uani 1 1 d .
H11A H 0.1240 1.0187 0.4469 0.054 Uiso 1 1 calc R
H11B H 0.0724 0.9709 0.4735 0.054 Uiso 1 1 calc R
H11C H 0.0963 0.9682 0.4110 0.054 Uiso 1 1 calc R
C111 C 0.17864(19) 0.79103(9) 0.50968(9) 0.0292(5) Uani 1 1 d .
C112 C 0.27845(19) 0.78060(9) 0.49690(9) 0.0284(5) Uani 1 1 d .
C113 C 0.3511(2) 0.80404(10) 0.53746(10) 0.0346(6) Uani 1 1 d .
C114 C 0.2943(2) 0.82915(10) 0.57538(10) 0.0388(6) Uani 1 1 d .
C115 C 0.1881(2) 0.82272(10) 0.55720(10) 0.0356(6) Uani 1 1 d .
C116 C 0.0811(2) 0.76816(11) 0.48191(12) 0.0440(7) Uani 1 1 d .
H11D H 0.0679 0.7358 0.5000 0.053 Uiso 1 1 calc R
H11E H 0.0874 0.7618 0.4430 0.053 Uiso 1 1 calc R
H11F H 0.0238 0.7918 0.4845 0.053 Uiso 1 1 calc R
C117 C 0.3028(2) 0.74737(10) 0.44996(11) 0.0418(7) Uani 1 1 d .
H11G H 0.2887 0.7116 0.4580 0.050 Uiso 1 1 calc R
H11H H 0.3757 0.7512 0.4455 0.050 Uiso 1 1 calc R
H11I H 0.2599 0.7577 0.4158 0.050 Uiso 1 1 calc R
C118 C 0.4663(2) 0.79607(13) 0.54332(14) 0.0540(8) Uani 1 1 d .
H11J H 0.4828 0.7612 0.5562 0.065 Uiso 1 1 calc R
H11K H 0.5004 0.8206 0.5701 0.065 Uiso 1 1 calc R
H11L H 0.4905 0.8013 0.5075 0.065 Uiso 1 1 calc R
C119 C 0.3372(3) 0.84876(13) 0.63248(11) 0.0647(10) Uani 1 1 d .
H11M H 0.3182 0.8252 0.6606 0.078 Uiso 1 1 calc R
H11N H 0.3086 0.8827 0.6382 0.078 Uiso 1 1 calc R
H11O H 0.4125 0.8511 0.6354 0.078 Uiso 1 1 calc R
C120 C 0.1002(3) 0.83961(13) 0.58743(13) 0.0572(9) Uani 1 1 d .
H12C H 0.0373 0.8430 0.5611 0.069 Uiso 1 1 calc R
H12D H 0.1171 0.8726 0.6053 0.069 Uiso 1 1 calc R
H12E H 0.0893 0.8141 0.6154 0.069 Uiso 1 1 calc R
C200 C 0.2916(9) 1.0031(4) -0.0558(5) 0.106(3) Uiso 0.50 1 d P
C201 C 0.3989(4) 1.00189(17) -0.02452(18) 0.0794(12) Uiso 1 1 d .
C202 C 0.4552(4) 1.04608(18) -0.01279(19) 0.0843(12) Uiso 1 1 d .
C203 C 0.4422(4) 0.95543(18) -0.01215(18) 0.0841(12) Uiso 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'
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_3
O12 Ti C115 106.82(9) .
O12 Ti C105 86.42(8) .
C115 Ti C105 126.47(9) .
O12 Ti C111 81.11(7) .
C115 Ti C111 34.52(8) .
C105 Ti C111 147.96(9) .
O12 Ti C104 119.20(8) .
C115 Ti C104 102.93(9) .
C105 Ti C104 34.50(8) .
C111 Ti C104 136.73(9) .
O12 Ti C112 91.45(7) .
C115 Ti C112 57.18(8) .
C105 Ti C112 176.22(8) .
C111 Ti C112 34.23(8) .
C104 Ti C112 148.39(8) .
O12 Ti C102 112.16(8) .
C115 Ti C102 141.02(10) .
C105 Ti C102 57.26(9) .
C111 Ti C102 154.43(9) .
C104 Ti C102 57.06(10) .
C112 Ti C102 120.98(9) .
O12 Ti C101 82.82(7) .
C115 Ti C101 159.31(9) .
C105 Ti C101 34.18(8) .
C111 Ti C101 163.30(8) .
C104 Ti C101 56.80(8) .
C112 Ti C101 142.40(9) .
C102 Ti C101 34.35(8) .
O12 Ti C103 138.63(8) .
C115 Ti C103 110.14(10) .
C105 Ti C103 56.71(9) .
C111 Ti C103 140.11(9) .
C104 Ti C103 34.00(10) .
C112 Ti C103 124.14(9) .
C102 Ti C103 34.02(9) .
C101 Ti C103 56.33(9) .
O12 Ti C113 125.24(8) .
C115 Ti C113 56.86(9) .
C105 Ti C113 147.47(9) .
C111 Ti C113 56.66(9) .
C104 Ti C113 115.49(9) .
C112 Ti C113 34.10(8) .
C102 Ti C113 98.96(9) .
C101 Ti C113 132.26(9) .
C103 Ti C113 90.99(9) .
O12 Ti C114 137.12(9) .
C115 Ti C114 33.82(10) .
C105 Ti C114 127.16(9) .
C111 Ti C114 56.20(9) .
C104 Ti C114 93.20(9) .
C112 Ti C114 56.23(8) .
C102 Ti C114 108.90(10) .
C101 Ti C114 140.06(9) .
C103 Ti C114 83.91(9) .
C113 Ti C114 33.80(9) .
O12 Si1 O4 111.37(9) .
O12 Si1 O1 110.13(9) .
O4 Si1 O1 106.46(9) .
O12 Si1 C11 113.51(9) .
O4 Si1 C11 108.14(10) .
O1 Si1 C11 106.89(10) .
O1 Si2 O5 107.95(9) .
O1 Si2 O2 111.35(9) .
O5 Si2 O2 109.53(8) .
O1 Si2 C21 111.48(10) .
O5 Si2 C21 109.98(10) .
O2 Si2 C21 106.55(10) .
O6 Si3 O3 109.33(9) .
O6 Si3 O2 108.89(9) .
O3 Si3 O2 109.35(8) .
O6 Si3 C31 109.35(9) .
O3 Si3 C31 108.86(9) .
O2 Si3 C31 111.04(10) .
O4 Si4 O7 107.69(9) .
O4 Si4 O3 110.57(9) .
O7 Si4 O3 108.48(9) .
O4 Si4 C41 108.23(13) .
O7 Si4 C41 112.18(12) .
O3 Si4 C41 109.67(11) .
O8 Si5 C53 109.96(12) .
O8 Si5 C52 106.86(13) .
C53 Si5 C52 110.59(15) .
O8 Si5 C51 108.74(12) .
C53 Si5 C51 109.12(16) .
C52 Si5 C51 111.53(18) .
O8 Si6 O9 107.44(9) .
O8 Si6 O5 108.86(9) .
O9 Si6 O5 109.62(9) .
O8 Si6 C61 110.58(10) .
O9 Si6 C61 110.50(10) .
O5 Si6 C61 109.81(10) .
O10 Si7 O9 108.35(9) .
O10 Si7 O6 110.08(9) .
O9 Si7 O6 109.79(9) .
O10 Si7 C71 111.30(10) .
O9 Si7 C71 110.27(10) .
O6 Si7 C71 107.05(10) .
O11 Si8 O7 108.03(9) .
O11 Si8 O10 109.61(10) .
O7 Si8 O10 109.76(9) .
O11 Si8 C81 109.02(11) .
O7 Si8 C81 110.38(10) .
O10 Si8 C81 110.01(10) .
O11 Si9 C92 109.17(17) .
O11 Si9 C93 110.01(13) .
C92 Si9 C93 110.4(2) .
O11 Si9 C91 106.22(16) .
C92 Si9 C91 111.3(3) .
C93 Si9 C91 109.64(18) .
Si2 O1 Si1 150.36(12) .
Si3 O2 Si2 152.01(11) .
Si3 O3 Si4 143.23(11) .
Si4 O4 Si1 155.34(12) .
Si2 O5 Si6 146.97(11) .
Si3 O6 Si7 148.54(11) .
Si4 O7 Si8 154.87(11) .
Si6 O8 Si5 146.06(11) .
Si7 O9 Si6 148.83(12) .
Si7 O10 Si8 148.03(11) .
Si8 O11 Si9 147.68(13) .
Si1 O12 Ti 177.82(11) .
C12 C11 C16 109.89(19) .
C12 C11 Si1 114.75(16) .
C16 C11 Si1 112.36(15) .
C13 C12 C11 111.5(2) .
C14 C13 C12 111.3(2) .
C13 C14 C15 110.9(2) .
C16 C15 C14 110.7(2) .
C15 C16 C11 112.34(19) .
C26 C21 C22 110.2(2) .
C26 C21 Si2 113.72(17) .
C22 C21 Si2 113.16(17) .
C23 C22 C21 111.3(2) .
C24 C23 C22 111.2(3) .
C23 C24 C25 112.0(2) .
C24 C25 C26 111.5(2) .
C25 C26 C21 111.7(2) .
C32 C31 C36 110.4(2) .
C32 C31 Si3 113.41(15) .
C36 C31 Si3 111.58(17) .
C33 C32 C31 111.9(2) .
C34 C33 C32 111.5(2) .
C33 C34 C35 110.5(2) .
C34 C35 C36 111.2(2) .
C35 C36 C31 111.9(2) .
C46 C41 C42 115.2(2) .
C46 C41 Si4 115.4(2) .
C42 C41 Si4 116.8(2) .
C41 C42 C43 113.3(2) .
C44 C43 C42 115.8(3) .
C45 C44 C43 117.1(3) .
C44 C45 C46 115.3(3) .
C41 C46 C45 114.2(3) .
C66 C61 C62 108.6(2) .
C66 C61 Si6 114.02(16) .
C62 C61 Si6 113.2(2) .
C63 C62 C61 111.0(3) .
C64 C63 C62 112.0(2) .
C63 C64 C65 112.3(2) .
C64 C65 C66 111.4(3) .
C65 C66 C61 112.0(2) .
C72 C71 C76 110.3(2) .
C72 C71 Si7 113.59(18) .
C76 C71 Si7 114.34(17) .
C71 C72 C73 111.5(3) .
C74 C73 C72 111.7(3) .
C73 C74 C75 112.2(3) .
C74 C75 C76 112.2(3) .
C75 C76 C71 110.6(2) .
C86 C81 C82 109.2(2) .
C86 C81 Si8 114.94(17) .
C82 C81 Si8 113.23(18) .
C83 C82 C81 111.0(2) .
C84 C83 C82 111.7(3) .
C85 C84 C83 111.5(2) .
C84 C85 C86 111.9(3) .
C85 C86 C81 111.0(2) .
C105 C101 C102 108.4(2) .
C105 C101 C106 127.0(2) .
C102 C101 C106 124.5(2) .
C105 C101 Ti 72.29(13) .
C102 C101 Ti 72.44(15) .
C106 C101 Ti 123.28(17) .
C103 C102 C101 107.5(2) .
C103 C102 C107 126.5(3) .
C101 C102 C107 125.3(3) .
C103 C102 Ti 74.28(16) .
C101 C102 Ti 73.21(14) .
C107 C102 Ti 125.62(19) .
C104 C103 C102 108.3(2) .
C104 C103 C108 126.9(3) .
C102 C103 C108 123.4(3) .
C104 C103 Ti 71.55(15) .
C102 C103 Ti 71.70(15) .
C108 C103 Ti 133.3(2) .
C103 C104 C105 108.1(2) .
C103 C104 C109 126.9(3) .
C105 C104 C109 124.6(3) .
C103 C104 Ti 74.44(15) .
C105 C104 Ti 72.67(14) .
C109 C104 Ti 124.5(2) .
C101 C105 C104 107.6(2) .
C101 C105 C110 126.8(2) .
C104 C105 C110 125.5(2) .
C101 C105 Ti 73.53(14) .
C104 C105 Ti 72.84(14) .
C110 C105 Ti 121.05(17) .
C112 C111 C115 108.1(2) .
C112 C111 C116 125.8(2) .
C115 C111 C116 125.8(2) .
C112 C111 Ti 72.99(13) .
C115 C111 Ti 72.62(14) .
C116 C111 Ti 125.22(16) .
C111 C112 C113 108.4(2) .
C111 C112 C117 125.2(2) .
C113 C112 C117 126.3(2) .
C111 C112 Ti 72.78(14) .
C113 C112 Ti 74.71(14) .
C117 C112 Ti 121.40(16) .
C112 C113 C114 107.1(2) .
C112 C113 C118 125.1(2) .
C114 C113 C118 127.1(3) .
C112 C113 Ti 71.19(14) .
C114 C113 Ti 73.65(14) .
C118 C113 Ti 127.68(19) .
C115 C114 C113 108.5(2) .
C115 C114 C119 123.8(3) .
C113 C114 C119 126.2(3) .
C115 C114 Ti 70.54(13) .
C113 C114 Ti 72.55(13) .
C119 C114 Ti 133.4(2) .
C114 C115 C111 107.7(2) .
C114 C115 C120 126.3(3) .
C111 C115 C120 125.5(3) .
C114 C115 Ti 75.64(15) .
C111 C115 Ti 72.86(13) .
C120 C115 Ti 124.16(18) .
C203 C201 C202 120.6(4) .
C203 C201 C200 117.7(6) .
C202 C201 C200 121.5(6) .
C201 C202 C203 121.4(4) 3_675
C201 C203 C202 118.0(4) 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O12 1.9274(15) .
Ti C115 2.390(2) .
Ti C105 2.393(2) .
Ti C111 2.394(2) .
Ti C104 2.396(3) .
Ti C112 2.396(2) .
Ti C102 2.399(3) .
Ti C101 2.409(2) .
Ti C103 2.433(3) .
Ti C113 2.442(2) .
Ti C114 2.456(2) .
Si1 O12 1.5951(16) .
Si1 O4 1.6342(17) .
Si1 O1 1.6424(17) .
Si1 C11 1.873(2) .
Si2 O1 1.6093(16) .
Si2 O5 1.6232(17) .
Si2 O2 1.6233(16) .
Si2 C21 1.855(2) .
Si3 O6 1.6200(16) .
Si3 O3 1.6208(16) .
Si3 O2 1.6214(16) .
Si3 C31 1.849(2) .
Si4 O4 1.6084(16) .
Si4 O7 1.6135(17) .
Si4 O3 1.6281(16) .
Si4 C41 1.863(3) .
Si5 O8 1.6361(17) .
Si5 C53 1.842(3) .
Si5 C52 1.847(3) .
Si5 C51 1.862(3) .
Si6 O8 1.6117(17) .
Si6 O9 1.6215(16) .
Si6 O5 1.6248(16) .
Si6 C61 1.859(3) .
Si7 O10 1.6182(18) .
Si7 O9 1.6212(16) .
Si7 O6 1.6223(17) .
Si7 C71 1.849(2) .
Si8 O11 1.6117(18) .
Si8 O7 1.6187(16) .
Si8 O10 1.6263(17) .
Si8 C81 1.856(2) .
Si9 O11 1.6338(19) .
Si9 C92 1.825(4) .
Si9 C93 1.842(3) .
Si9 C91 1.867(4) .
C11 C12 1.537(3) .
C11 C16 1.538(3) .
C12 C13 1.535(3) .
C13 C14 1.526(4) .
C14 C15 1.531(4) .
C15 C16 1.519(3) .
C21 C26 1.536(3) .
C21 C22 1.541(4) .
C22 C23 1.525(4) .
C23 C24 1.511(4) .
C24 C25 1.512(4) .
C25 C26 1.533(4) .
C31 C32 1.532(3) .
C31 C36 1.540(3) .
C32 C33 1.531(3) .
C33 C34 1.518(4) .
C34 C35 1.524(4) .
C35 C36 1.526(3) .
C41 C46 1.482(4) .
C41 C42 1.513(4) .
C42 C43 1.521(4) .
C43 C44 1.460(5) .
C44 C45 1.458(4) .
C45 C46 1.514(4) .
C61 C66 1.531(4) .
C61 C62 1.540(4) .
C62 C63 1.533(4) .
C63 C64 1.513(5) .
C64 C65 1.520(5) .
C65 C66 1.530(4) .
C71 C72 1.522(3) .
C71 C76 1.538(4) .
C72 C73 1.529(4) .
C73 C74 1.508(5) .
C74 C75 1.511(5) .
C75 C76 1.536(4) .
C81 C86 1.534(3) .
C81 C82 1.536(3) .
C82 C83 1.528(4) .
C83 C84 1.525(5) .
C84 C85 1.511(4) .
C85 C86 1.529(4) .
C101 C105 1.411(3) .
C101 C102 1.420(4) .
C101 C106 1.507(3) .
C102 C103 1.414(4) .
C102 C107 1.507(4) .
C103 C104 1.412(4) .
C103 C108 1.510(4) .
C104 C105 1.420(3) .
C104 C109 1.508(4) .
C105 C110 1.502(4) .
C111 C112 1.409(3) .
C111 C115 1.419(3) .
C111 C116 1.490(4) .
C112 C113 1.419(3) .
C112 C117 1.507(3) .
C113 C114 1.424(4) .
C113 C118 1.510(4) .
C114 C115 1.411(4) .
C114 C119 1.523(4) .
C115 C120 1.513(4) .
C200 C201 1.508(12) .
C201 C203 1.358(6) .
C201 C202 1.380(6) .
C202 C203 1.400(6) 3_675
C203 C202 1.400(6) 3_675
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_site_symmetry_4
O5 Si2 O1 Si1 114.7(2) .
O2 Si2 O1 Si1 -5.6(3) .
C21 Si2 O1 Si1 -124.5(2) .
O12 Si1 O1 Si2 -157.3(2) .
O4 Si1 O1 Si2 -36.4(3) .
C11 Si1 O1 Si2 79.0(3) .
O6 Si3 O2 Si2 63.7(3) .
O3 Si3 O2 Si2 -55.7(3) .
C31 Si3 O2 Si2 -175.8(2) .
O1 Si2 O2 Si3 61.3(3) .
O5 Si2 O2 Si3 -58.0(3) .
C21 Si2 O2 Si3 -176.9(2) .
O6 Si3 O3 Si4 -63.27(19) .
O2 Si3 O3 Si4 55.9(2) .
C31 Si3 O3 Si4 177.33(17) .
O4 Si4 O3 Si3 -60.8(2) .
O7 Si4 O3 Si3 57.11(19) .
C41 Si4 O3 Si3 179.93(19) .
O7 Si4 O4 Si1 -131.5(3) .
O3 Si4 O4 Si1 -13.1(3) .
C41 Si4 O4 Si1 107.0(3) .
O12 Si1 O4 Si4 176.9(3) .
O1 Si1 O4 Si4 56.8(3) .
C11 Si1 O4 Si4 -57.7(3) .
O1 Si2 O5 Si6 -137.71(19) .
O2 Si2 O5 Si6 -16.3(2) .
C21 Si2 O5 Si6 100.5(2) .
O8 Si6 O5 Si2 174.78(19) .
O9 Si6 O5 Si2 57.5(2) .
C61 Si6 O5 Si2 -64.0(2) .
O3 Si3 O6 Si7 62.3(2) .
O2 Si3 O6 Si7 -57.1(2) .
C31 Si3 O6 Si7 -178.6(2) .
O10 Si7 O6 Si3 -70.5(2) .
O9 Si7 O6 Si3 48.7(2) .
C71 Si7 O6 Si3 168.4(2) .
O4 Si4 O7 Si8 151.8(3) .
O3 Si4 O7 Si8 32.1(3) .
C41 Si4 O7 Si8 -89.2(3) .
O11 Si8 O7 Si4 177.2(3) .
O10 Si8 O7 Si4 -63.4(3) .
C81 Si8 O7 Si4 58.0(3) .
O9 Si6 O8 Si5 138.6(2) .
O5 Si6 O8 Si5 20.0(2) .
C61 Si6 O8 Si5 -100.8(2) .
C53 Si5 O8 Si6 -79.5(2) .
C52 Si5 O8 Si6 160.4(2) .
C51 Si5 O8 Si6 39.9(3) .
O10 Si7 O9 Si6 150.8(2) .
O6 Si7 O9 Si6 30.5(2) .
C71 Si7 O9 Si6 -87.2(2) .
O8 Si6 O9 Si7 171.3(2) .
O5 Si6 O9 Si7 -70.5(2) .
C61 Si6 O9 Si7 50.6(2) .
O9 Si7 O10 Si8 -82.1(2) .
O6 Si7 O10 Si8 38.0(2) .
C71 Si7 O10 Si8 156.5(2) .
O11 Si8 O10 Si7 122.7(2) .
O7 Si8 O10 Si7 4.2(2) .
C81 Si8 O10 Si7 -117.5(2) .
O7 Si8 O11 Si9 120.9(2) .
O10 Si8 O11 Si9 1.4(3) .
C81 Si8 O11 Si9 -119.1(2) .
C92 Si9 O11 Si8 -52.0(3) .
C93 Si9 O11 Si8 69.3(3) .
C91 Si9 O11 Si8 -172.1(3) .
O4 Si1 O12 Ti 159(3) .
O1 Si1 O12 Ti -83(3) .
C11 Si1 O12 Ti 36(3) .
C115 Ti O12 Si1 0(3) .
C105 Ti O12 Si1 -127(3) .
C111 Ti O12 Si1 24(3) .
C104 Ti O12 Si1 -116(3) .
C112 Ti O12 Si1 56(3) .
C102 Ti O12 Si1 -179(100) .
C101 Ti O12 Si1 -161(3) .
C103 Ti O12 Si1 -152(3) .
C113 Ti O12 Si1 61(3) .
C114 Ti O12 Si1 19(3) .
O12 Si1 C11 C12 43.38(19) .
O4 Si1 C11 C12 -80.72(17) .
O1 Si1 C11 C12 165.01(16) .
O12 Si1 C11 C16 169.88(15) .
O4 Si1 C11 C16 45.78(18) .
O1 Si1 C11 C16 -68.50(18) .
C16 C11 C12 C13 54.5(3) .
Si1 C11 C12 C13 -177.71(17) .
C11 C12 C13 C14 -55.8(3) .
C12 C13 C14 C15 56.0(3) .
C13 C14 C15 C16 -56.1(3) .
C14 C15 C16 C11 56.4(3) .
C12 C11 C16 C15 -55.4(3) .
Si1 C11 C16 C15 175.50(17) .
O1 Si2 C21 C26 -57.2(2) .
O5 Si2 C21 C26 62.54(19) .
O2 Si2 C21 C26 -178.83(17) .
O1 Si2 C21 C22 69.5(2) .
O5 Si2 C21 C22 -170.76(17) .
O2 Si2 C21 C22 -52.1(2) .
C26 C21 C22 C23 -55.4(3) .
Si2 C21 C22 C23 176.0(2) .
C21 C22 C23 C24 56.4(3) .
C22 C23 C24 C25 -56.0(4) .
C23 C24 C25 C26 54.8(4) .
C24 C25 C26 C21 -54.3(3) .
C22 C21 C26 C25 54.3(3) .
Si2 C21 C26 C25 -177.46(19) .
O6 Si3 C31 C32 179.69(17) .
O3 Si3 C31 C32 -60.92(19) .
O2 Si3 C31 C32 59.51(19) .
O6 Si3 C31 C36 -54.91(19) .
O3 Si3 C31 C36 64.49(18) .
O2 Si3 C31 C36 -175.08(16) .
C36 C31 C32 C33 53.4(3) .
Si3 C31 C32 C33 179.49(19) .
C31 C32 C33 C34 -55.6(3) .
C32 C33 C34 C35 56.5(3) .
C33 C34 C35 C36 -56.7(3) .
C34 C35 C36 C31 56.0(3) .
C32 C31 C36 C35 -53.8(3) .
Si3 C31 C36 C35 179.09(18) .
O4 Si4 C41 C46 94.4(3) .
O7 Si4 C41 C46 -24.2(3) .
O3 Si4 C41 C46 -144.9(2) .
O4 Si4 C41 C42 -125.4(2) .
O7 Si4 C41 C42 115.9(2) .
O3 Si4 C41 C42 -4.7(3) .
C46 C41 C42 C43 -43.4(4) .
Si4 C41 C42 C43 176.3(2) .
C41 C42 C43 C44 41.1(5) .
C42 C43 C44 C45 -40.9(5) .
C43 C44 C45 C46 41.3(5) .
C42 C41 C46 C45 44.4(4) .
Si4 C41 C46 C45 -174.7(2) .
C44 C45 C46 C41 -42.8(4) .
O8 Si6 C61 C66 66.7(2) .
O9 Si6 C61 C66 -174.45(17) .
O5 Si6 C61 C66 -53.4(2) .
O8 Si6 C61 C62 -58.1(2) .
O9 Si6 C61 C62 60.7(2) .
O5 Si6 C61 C62 -178.24(17) .
C66 C61 C62 C63 57.7(3) .
Si6 C61 C62 C63 -174.59(19) .
C61 C62 C63 C64 -56.1(3) .
C62 C63 C64 C65 52.8(4) .
C63 C64 C65 C66 -52.1(4) .
C64 C65 C66 C61 55.5(3) .
C62 C61 C66 C65 -57.9(3) .
Si6 C61 C66 C65 174.88(19) .
O10 Si7 C71 C72 -70.0(2) .
O9 Si7 C71 C72 169.7(2) .
O6 Si7 C71 C72 50.3(2) .
O10 Si7 C71 C76 57.8(2) .
O9 Si7 C71 C76 -62.4(2) .
O6 Si7 C71 C76 178.16(18) .
C76 C71 C72 C73 56.7(3) .
Si7 C71 C72 C73 -173.4(2) .
C71 C72 C73 C74 -55.5(4) .
C72 C73 C74 C75 53.4(5) .
C73 C74 C75 C76 -53.3(5) .
C74 C75 C76 C71 54.4(4) .
C72 C71 C76 C75 -55.8(3) .
Si7 C71 C76 C75 174.7(2) .
O11 Si8 C81 C86 179.61(17) .
O7 Si8 C81 C86 -61.9(2) .
O10 Si8 C81 C86 59.4(2) .
O11 Si8 C81 C82 53.1(2) .
O7 Si8 C81 C82 171.62(17) .
O10 Si8 C81 C82 -67.1(2) .
C86 C81 C82 C83 57.6(3) .
Si8 C81 C82 C83 -172.9(2) .
C81 C82 C83 C84 -56.1(3) .
C82 C83 C84 C85 53.7(4) .
C83 C84 C85 C86 -53.8(4) .
C84 C85 C86 C81 56.4(3) .
C82 C81 C86 C85 -57.6(3) .
Si8 C81 C86 C85 173.86(19) .
O12 Ti C101 C105 94.22(15) .
C115 Ti C101 C105 -25.2(3) .
C111 Ti C101 C105 110.0(3) .
C104 Ti C101 C105 -37.86(15) .
C112 Ti C101 C105 177.22(14) .
C102 Ti C101 C105 -116.7(2) .
C103 Ti C101 C105 -78.88(16) .
C113 Ti C101 C105 -133.61(15) .
C114 Ti C101 C105 -85.19(19) .
O12 Ti C101 C102 -149.12(16) .
C115 Ti C101 C102 91.4(3) .
C105 Ti C101 C102 116.7(2) .
C111 Ti C101 C102 -133.3(3) .
C104 Ti C101 C102 78.81(17) .
C112 Ti C101 C102 -66.1(2) .
C103 Ti C101 C102 37.79(15) .
C113 Ti C101 C102 -16.9(2) .
C114 Ti C101 C102 31.5(2) .
O12 Ti C101 C106 -28.9(2) .
C115 Ti C101 C106 -148.3(3) .
C105 Ti C101 C106 -123.1(3) .
C111 Ti C101 C106 -13.1(5) .
C104 Ti C101 C106 -161.0(3) .
C112 Ti C101 C106 54.1(3) .
C102 Ti C101 C106 120.2(3) .
C103 Ti C101 C106 158.0(3) .
C113 Ti C101 C106 103.3(2) .
C114 Ti C101 C106 151.7(2) .
C105 C101 C102 C103 -3.1(3) .
C106 C101 C102 C103 174.3(2) .
Ti C101 C102 C103 -66.93(19) .
C105 C101 C102 C107 -174.1(3) .
C106 C101 C102 C107 3.4(4) .
Ti C101 C102 C107 122.1(3) .
C105 C101 C102 Ti 63.80(17) .
C106 C101 C102 Ti -118.7(2) .
O12 Ti C102 C103 147.65(15) .
C115 Ti C102 C103 -31.5(2) .
C105 Ti C102 C103 77.65(17) .
C111 Ti C102 C103 -94.7(2) .
C104 Ti C102 C103 36.32(15) .
C112 Ti C102 C103 -106.30(16) .
C101 Ti C102 C103 114.3(2) .
C113 Ti C102 C103 -78.32(17) .
C114 Ti C102 C103 -44.96(18) .
O12 Ti C102 C101 33.36(17) .
C115 Ti C102 C101 -145.84(16) .
C105 Ti C102 C101 -36.64(14) .
C111 Ti C102 C101 151.03(18) .
C104 Ti C102 C101 -77.97(16) .
C112 Ti C102 C101 139.41(14) .
C103 Ti C102 C101 -114.3(2) .
C113 Ti C102 C101 167.39(15) .
C114 Ti C102 C101 -159.25(15) .
O12 Ti C102 C107 -88.4(2) .
C115 Ti C102 C107 92.4(3) .
C105 Ti C102 C107 -158.4(3) .
C111 Ti C102 C107 29.3(4) .
C104 Ti C102 C107 160.3(3) .
C112 Ti C102 C107 17.7(3) .
C101 Ti C102 C107 -121.8(3) .
C103 Ti C102 C107 124.0(3) .
C113 Ti C102 C107 45.6(3) .
C114 Ti C102 C107 79.0(3) .
C101 C102 C103 C104 3.6(3) .
C107 C102 C103 C104 174.4(3) .
Ti C102 C103 C104 -62.61(19) .
C101 C102 C103 C108 -163.5(3) .
C107 C102 C103 C108 7.3(4) .
Ti C102 C103 C108 130.3(3) .
C101 C102 C103 Ti 66.20(18) .
C107 C102 C103 Ti -123.0(3) .
O12 Ti C103 C104 68.7(2) .
C115 Ti C103 C104 -83.26(16) .
C105 Ti C103 C104 37.84(14) .
C111 Ti C103 C104 -104.87(18) .
C112 Ti C103 C104 -146.59(14) .
C102 Ti C103 C104 117.3(2) .
C101 Ti C103 C104 79.10(16) .
C113 Ti C103 C104 -138.08(16) .
C114 Ti C103 C104 -104.98(16) .
O12 Ti C103 C102 -48.6(2) .
C115 Ti C103 C102 159.48(15) .
C105 Ti C103 C102 -79.42(17) .
C111 Ti C103 C102 137.86(16) .
C104 Ti C103 C102 -117.3(2) .
C112 Ti C103 C102 96.15(17) .
C101 Ti C103 C102 -38.17(15) .
C113 Ti C103 C102 104.65(16) .
C114 Ti C103 C102 137.76(17) .
O12 Ti C103 C108 -167.6(3) .
C115 Ti C103 C108 40.5(3) .
C105 Ti C103 C108 161.6(4) .
C111 Ti C103 C108 18.8(4) .
C104 Ti C103 C108 123.7(4) .
C112 Ti C103 C108 -22.9(4) .
C102 Ti C103 C108 -119.0(4) .
C101 Ti C103 C108 -157.2(4) .
C113 Ti C103 C108 -14.4(3) .
C114 Ti C103 C108 18.7(3) .
C102 C103 C104 C105 -2.7(3) .
C108 C103 C104 C105 163.8(3) .
Ti C103 C104 C105 -65.40(18) .
C102 C103 C104 C109 -175.5(3) .
C108 C103 C104 C109 -9.1(5) .
Ti C103 C104 C109 121.8(3) .
C102 C103 C104 Ti 62.70(19) .
C108 C103 C104 Ti -130.8(3) .
O12 Ti C104 C103 -135.13(15) .
C115 Ti C104 C103 106.94(16) .
C105 Ti C104 C103 -115.1(2) .
C111 Ti C104 C103 115.28(17) .
C112 Ti C104 C103 60.4(2) .
C102 Ti C104 C103 -36.34(15) .
C101 Ti C104 C103 -77.61(16) .
C113 Ti C104 C103 47.73(17) .
C114 Ti C104 C103 74.17(16) .
O12 Ti C104 C105 -20.03(19) .
C115 Ti C104 C105 -137.96(16) .
C111 Ti C104 C105 -129.62(16) .
C112 Ti C104 C105 175.51(16) .
C102 Ti C104 C105 78.76(16) .
C101 Ti C104 C105 37.50(15) .
C103 Ti C104 C105 115.1(2) .
C113 Ti C104 C105 162.84(15) .
C114 Ti C104 C105 -170.72(17) .
O12 Ti C104 C109 100.5(3) .
C115 Ti C104 C109 -17.5(3) .
C105 Ti C104 C109 120.5(3) .
C111 Ti C104 C109 -9.1(3) .
C112 Ti C104 C109 -64.0(3) .
C102 Ti C104 C109 -160.7(3) .
C101 Ti C104 C109 158.0(3) .
C103 Ti C104 C109 -124.4(3) .
C113 Ti C104 C109 -76.7(3) .
C114 Ti C104 C109 -50.2(3) .
C102 C101 C105 C104 1.5(3) .
C106 C101 C105 C104 -175.9(2) .
Ti C101 C105 C104 65.37(17) .
C102 C101 C105 C110 179.3(2) .
C106 C101 C105 C110 2.0(4) .
Ti C101 C105 C110 -116.8(3) .
C102 C101 C105 Ti -63.89(18) .
C106 C101 C105 Ti 118.7(3) .
C103 C104 C105 C101 0.8(3) .
C109 C104 C105 C101 173.8(3) .
Ti C104 C105 C101 -65.83(17) .
C103 C104 C105 C110 -177.1(2) .
C109 C104 C105 C110 -4.1(4) .
Ti C104 C105 C110 116.3(2) .
C103 C104 C105 Ti 66.58(18) .
C109 C104 C105 Ti -120.4(3) .
O12 Ti C105 C101 -82.48(14) .
C115 Ti C105 C101 169.21(14) .
C111 Ti C105 C101 -149.41(16) .
C104 Ti C105 C101 115.0(2) .
C112 Ti C105 C101 -26.6(14) .
C102 Ti C105 C101 36.83(14) .
C103 Ti C105 C101 77.66(16) .
C113 Ti C105 C101 85.3(2) .
C114 Ti C105 C101 126.60(15) .
O12 Ti C105 C104 162.57(17) .
C115 Ti C105 C104 54.3(2) .
C111 Ti C105 C104 95.6(2) .
C112 Ti C105 C104 -141.6(13) .
C102 Ti C105 C104 -78.12(17) .
C101 Ti C105 C104 -115.0(2) .
C103 Ti C105 C104 -37.29(16) .
C113 Ti C105 C104 -29.7(3) .
C114 Ti C105 C104 11.7(2) .
O12 Ti C105 C110 41.0(2) .
C115 Ti C105 C110 -67.3(2) .
C111 Ti C105 C110 -25.9(3) .
C104 Ti C105 C110 -121.6(3) .
C112 Ti C105 C110 96.9(13) .
C102 Ti C105 C110 160.3(2) .
C101 Ti C105 C110 123.5(3) .
C103 Ti C105 C110 -158.9(2) .
C113 Ti C105 C110 -151.3(2) .
C114 Ti C105 C110 -109.9(2) .
O12 Ti C111 C112 106.00(14) .
C115 Ti C111 C112 -115.9(2) .
C105 Ti C111 C112 174.34(15) .
C104 Ti C111 C112 -130.35(16) .
C102 Ti C111 C112 -17.9(3) .
C101 Ti C111 C112 90.1(3) .
C103 Ti C111 C112 -78.29(19) .
C113 Ti C111 C112 -37.33(13) .
C114 Ti C111 C112 -78.17(15) .
O12 Ti C111 C115 -138.10(16) .
C105 Ti C111 C115 -69.8(2) .
C104 Ti C111 C115 -14.4(2) .
C112 Ti C111 C115 115.9(2) .
C102 Ti C111 C115 98.0(2) .
C101 Ti C111 C115 -154.0(3) .
C103 Ti C111 C115 37.6(2) .
C113 Ti C111 C115 78.57(16) .
C114 Ti C111 C115 37.73(15) .
O12 Ti C111 C116 -16.2(2) .
C115 Ti C111 C116 121.9(3) .
C105 Ti C111 C116 52.2(3) .
C104 Ti C111 C116 107.5(2) .
C112 Ti C111 C116 -122.2(3) .
C102 Ti C111 C116 -140.1(2) .
C101 Ti C111 C116 -32.0(4) .
C103 Ti C111 C116 159.5(2) .
C113 Ti C111 C116 -159.5(3) .
C114 Ti C111 C116 159.6(3) .
C115 C111 C112 C113 2.2(3) .
C116 C111 C112 C113 -171.7(2) .
Ti C111 C112 C113 66.77(17) .
C115 C111 C112 C117 178.7(2) .
C116 C111 C112 C117 4.9(4) .
Ti C111 C112 C117 -116.7(2) .
C115 C111 C112 Ti -64.60(16) .
C116 C111 C112 Ti 121.5(2) .
O12 Ti C112 C111 -71.81(13) .
C115 Ti C112 C111 37.34(14) .
C105 Ti C112 C111 -127.5(13) .
C104 Ti C112 C111 94.7(2) .
C102 Ti C112 C111 171.11(13) .
C101 Ti C112 C111 -151.90(14) .
C103 Ti C112 C111 130.65(15) .
C113 Ti C112 C111 115.4(2) .
C114 Ti C112 C111 78.06(15) .
O12 Ti C112 C113 172.84(15) .
C115 Ti C112 C113 -78.01(16) .
C105 Ti C112 C113 117.1(13) .
C111 Ti C112 C113 -115.4(2) .
C104 Ti C112 C113 -20.7(2) .
C102 Ti C112 C113 55.75(17) .
C101 Ti C112 C113 92.75(18) .
C103 Ti C112 C113 15.30(18) .
C114 Ti C112 C113 -37.29(15) .
O12 Ti C112 C117 49.4(2) .
C115 Ti C112 C117 158.5(2) .
C105 Ti C112 C117 -6.4(14) .
C111 Ti C112 C117 121.2(3) .
C104 Ti C112 C117 -144.2(2) .
C102 Ti C112 C117 -67.7(2) .
C101 Ti C112 C117 -30.7(3) .
C103 Ti C112 C117 -108.2(2) .
C113 Ti C112 C117 -123.5(3) .
C114 Ti C112 C117 -160.8(3) .
C111 C112 C113 C114 -0.1(3) .
C117 C112 C113 C114 -176.6(2) .
Ti C112 C113 C114 65.41(17) .
C111 C112 C113 C118 171.1(2) .
C117 C112 C113 C118 -5.4(4) .
Ti C112 C113 C118 -123.4(3) .
C111 C112 C113 Ti -65.50(16) .
C117 C112 C113 Ti 118.0(2) .
O12 Ti C113 C112 -8.77(18) .
C115 Ti C113 C112 79.03(16) .
C105 Ti C113 C112 -173.73(15) .
C111 Ti C113 C112 37.48(14) .
C104 Ti C113 C112 168.17(14) .
C102 Ti C113 C112 -134.16(15) .
C101 Ti C113 C112 -124.57(15) .
C103 Ti C113 C112 -167.38(15) .
C114 Ti C113 C112 115.1(2) .
O12 Ti C113 C114 -123.88(16) .
C115 Ti C113 C114 -36.08(16) .
C105 Ti C113 C114 71.2(2) .
C111 Ti C113 C114 -77.63(17) .
C104 Ti C113 C114 53.06(19) .
C112 Ti C113 C114 -115.1(2) .
C102 Ti C113 C114 110.74(17) .
C101 Ti C113 C114 120.32(17) .
C103 Ti C113 C114 77.51(18) .
O12 Ti C113 C118 111.5(2) .
C115 Ti C113 C118 -160.7(3) .
C105 Ti C113 C118 -53.4(3) .
C111 Ti C113 C118 157.8(3) .
C104 Ti C113 C118 -71.5(3) .
C112 Ti C113 C118 120.3(3) .
C102 Ti C113 C118 -13.9(3) .
C101 Ti C113 C118 -4.3(3) .
C103 Ti C113 C118 -47.1(3) .
C114 Ti C113 C118 -124.6(3) .
C112 C113 C114 C115 -2.0(3) .
C118 C113 C114 C115 -173.0(3) .
Ti C113 C114 C115 61.73(18) .
C112 C113 C114 C119 164.7(3) .
C118 C113 C114 C119 -6.3(5) .
Ti C113 C114 C119 -131.5(3) .
C112 C113 C114 Ti -63.77(17) .
C118 C113 C114 Ti 125.2(3) .
O12 Ti C114 C115 -32.5(2) .
C105 Ti C114 C115 102.04(17) .
C111 Ti C114 C115 -38.54(15) .
C104 Ti C114 C115 108.62(16) .
C112 Ti C114 C115 -80.01(16) .
C102 Ti C114 C115 164.81(15) .
C101 Ti C114 C115 146.66(16) .
C103 Ti C114 C115 141.38(17) .
C113 Ti C114 C115 -117.6(2) .
O12 Ti C114 C113 85.2(2) .
C115 Ti C114 C113 117.6(2) .
C105 Ti C114 C113 -140.31(16) .
C111 Ti C114 C113 79.10(17) .
C104 Ti C114 C113 -133.73(17) .
C112 Ti C114 C113 37.64(15) .
C102 Ti C114 C113 -77.55(17) .
C101 Ti C114 C113 -95.69(19) .
C103 Ti C114 C113 -100.98(17) .
O12 Ti C114 C119 -151.1(3) .
C115 Ti C114 C119 -118.6(4) .
C105 Ti C114 C119 -16.6(4) .
C111 Ti C114 C119 -157.2(4) .
C104 Ti C114 C119 -10.0(3) .
C112 Ti C114 C119 161.4(4) .
C102 Ti C114 C119 46.2(3) .
C101 Ti C114 C119 28.0(4) .
C103 Ti C114 C119 22.8(3) .
C113 Ti C114 C119 123.7(4) .
C113 C114 C115 C111 3.4(3) .
C119 C114 C115 C111 -163.7(2) .
Ti C114 C115 C111 66.38(16) .
C113 C114 C115 C120 174.9(3) .
C119 C114 C115 C120 7.8(4) .
Ti C114 C115 C120 -122.1(3) .
C113 C114 C115 Ti -63.02(18) .
C119 C114 C115 Ti 129.9(3) .
C112 C111 C115 C114 -3.4(3) .
C116 C111 C115 C114 170.5(2) .
Ti C111 C115 C114 -68.26(18) .
C112 C111 C115 C120 -175.0(2) .
C116 C111 C115 C120 -1.2(4) .
Ti C111 C115 C120 120.1(3) .
C112 C111 C115 Ti 64.85(16) .
C116 C111 C115 Ti -121.3(2) .
O12 Ti C115 C114 157.56(15) .
C105 Ti C115 C114 -104.26(16) .
C111 Ti C115 C114 114.0(2) .
C104 Ti C115 C114 -76.12(17) .
C112 Ti C115 C114 76.97(16) .
C102 Ti C115 C114 -23.2(2) .
C101 Ti C115 C114 -86.9(3) .
C103 Ti C115 C114 -41.38(17) .
C113 Ti C115 C114 36.05(15) .
O12 Ti C115 C111 43.58(16) .
C105 Ti C115 C111 141.76(14) .
C104 Ti C115 C111 169.90(15) .
C112 Ti C115 C111 -37.02(14) .
C102 Ti C115 C111 -137.20(16) .
C101 Ti C115 C111 159.1(2) .
C103 Ti C115 C111 -155.36(15) .
C113 Ti C115 C111 -77.93(16) .
C114 Ti C115 C111 -114.0(2) .
O12 Ti C115 C120 -78.1(3) .
C105 Ti C115 C120 20.1(3) .
C111 Ti C115 C120 -121.7(3) .
C104 Ti C115 C120 48.2(3) .
C112 Ti C115 C120 -158.7(3) .
C102 Ti C115 C120 101.2(3) .
C101 Ti C115 C120 37.4(4) .
C103 Ti C115 C120 83.0(3) .
C113 Ti C115 C120 160.4(3) .
C114 Ti C115 C120 124.4(3) .
C203 C201 C202 C203 -0.1(8) 3_675
C200 C201 C202 C203 -174.6(6) 3_675
C202 C201 C203 C202 0.1(8) 3_675
C200 C201 C203 C202 174.8(6) 3_675
