#------------------------------------------------------------------------------
#$Date: 2022-04-02 01:51:36 +0300 (Sat, 02 Apr 2022) $
#$Revision: 274215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709915.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_7709915
loop_
_publ_author_name
'Pérez-Pérez, Jovana'
'Hernández-Balderas, Uvaldo'
'Martínez-Otero, Diego'
'Moya-Cabrera, Mónica'
'Jancik, Vojtech'
_publ_section_title
;
 Hetero-bimetallic alkali titanosilicates [MOTi{OSi(OtBu)3}3]2 (M =
 Li--Cs) with terminal Ti--O− groups
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00939K
_journal_year                    2022
_chemical_formula_moiety         'C72 H162 Li2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 Li2 O26 Si6 Ti2'
_chemical_formula_weight         1722.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.934(2)
_cell_angle_beta                 100.4481(19)
_cell_angle_gamma                116.7479(17)
_cell_formula_units_Z            2
_cell_length_a                   13.5666(5)
_cell_length_b                   13.5671(5)
_cell_length_c                   31.5352(12)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.52
_cell_measurement_theta_min      2.87
_cell_volume                     5053.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            86288
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.022
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         19114
_refine_ls_number_restraints     4327
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+5.8247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17027
_reflns_number_total             19114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00939k2.cif
_cod_data_source_block           2
_cod_database_code               7709915
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.708
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si5 Si 0.29414(5) 0.87680(5) 0.10953(2) 0.02727(13) Uani 1 1 d . . . . .
O17 O 0.21981(14) 0.74444(14) 0.10713(6) 0.0361(4) Uani 1 1 d D . . . .
O18 O 0.22585(14) 0.91202(13) 0.07044(5) 0.0335(4) Uani 1 1 d . . . . .
O19 O 0.41895(13) 0.91244(13) 0.10043(5) 0.0315(3) Uani 1 1 d . . . . .
O20 O 0.31347(14) 0.94089(15) 0.15704(5) 0.0363(4) Uani 1 1 d . . . . .
O25 O 0.92639(16) 0.94016(17) 0.45950(6) 0.0441(4) Uani 1 1 d D . . . .
O5 O 0.85230(15) 0.96003(16) 0.36814(6) 0.0424(4) Uani 1 1 d D . . . .
Si2 Si 0.84107(11) 1.04468(10) 0.33576(4) 0.0285(3) Uani 0.892(2) 1 d D U P A 1
O6 O 0.95665(16) 1.16010(16) 0.35300(8) 0.0358(5) Uani 0.892(2) 1 d D U P A 1
O7 O 0.73665(15) 1.06986(16) 0.33928(6) 0.0327(4) Uani 0.892(2) 1 d D U P A 1
O8 O 0.82166(17) 0.99935(18) 0.28535(6) 0.0396(5) Uani 0.892(2) 1 d D U P A 1
C13 C 0.9858(3) 1.2724(2) 0.34434(13) 0.0421(8) Uani 0.892(2) 1 d D U P A 1
C14 C 1.1146(3) 1.3332(4) 0.3561(2) 0.0490(12) Uani 0.892(2) 1 d D U P A 1
H14A H 1.144097 1.299853 0.336994 0.074 Uiso 0.892(2) 1 calc R U P A 1
H14B H 1.141313 1.327035 0.386412 0.074 Uiso 0.892(2) 1 calc R U P A 1
H14C H 1.141161 1.411920 0.352405 0.074 Uiso 0.892(2) 1 calc R U P A 1
C15 C 0.9371(4) 1.3219(3) 0.37381(16) 0.0623(11) Uani 0.892(2) 1 d D U P A 1
H15A H 0.959011 1.399393 0.369182 0.093 Uiso 0.892(2) 1 calc R U P A 1
H15B H 0.966534 1.319129 0.404271 0.093 Uiso 0.892(2) 1 calc R U P A 1
H15C H 0.854347 1.278838 0.366903 0.093 Uiso 0.892(2) 1 calc R U P A 1
C16 C 0.9420(5) 1.2746(4) 0.29683(14) 0.0635(13) Uani 0.892(2) 1 d D U P A 1
H16A H 0.971481 1.238887 0.278677 0.095 Uiso 0.892(2) 1 calc R U P A 1
H16B H 0.967137 1.351916 0.291253 0.095 Uiso 0.892(2) 1 calc R U P A 1
H16C H 0.859137 1.234326 0.289819 0.095 Uiso 0.892(2) 1 calc R U P A 1
C17 C 0.6181(2) 1.0126(3) 0.31803(10) 0.0396(7) Uani 0.892(2) 1 d D U P A 1
C18 C 0.5730(3) 0.8885(3) 0.31872(17) 0.0662(12) Uani 0.892(2) 1 d D U P A 1
H18A H 0.490892 0.850796 0.307428 0.099 Uiso 0.892(2) 1 calc R U P A 1
H18B H 0.590135 0.873684 0.348655 0.099 Uiso 0.892(2) 1 calc R U P A 1
H18C H 0.608783 0.860518 0.300527 0.099 Uiso 0.892(2) 1 calc R U P A 1
C19 C 0.6064(3) 1.0435(4) 0.27220(11) 0.0629(11) Uani 0.892(2) 1 d D U P A 1
H19A H 0.648905 1.019326 0.256185 0.094 Uiso 0.892(2) 1 calc R U P A 1
H19B H 0.636292 1.124377 0.273544 0.094 Uiso 0.892(2) 1 calc R U P A 1
H19C H 0.526326 1.006683 0.257302 0.094 Uiso 0.892(2) 1 calc R U P A 1
C20 C 0.5592(3) 1.0562(3) 0.34392(11) 0.0469(8) Uani 0.892(2) 1 d D U P A 1
H20A H 0.596694 1.137730 0.346918 0.070 Uiso 0.892(2) 1 calc R U P A 1
H20B H 0.562897 1.031909 0.372820 0.070 Uiso 0.892(2) 1 calc R U P A 1
H20C H 0.479906 1.027184 0.328799 0.070 Uiso 0.892(2) 1 calc R U P A 1
C21 C 0.8677(3) 0.9403(3) 0.26375(11) 0.0526(9) Uani 0.892(2) 1 d D U P A 1
C22 C 0.8008(4) 0.8171(4) 0.26808(15) 0.0761(12) Uani 0.892(2) 1 d D U P A 1
H22A H 0.720642 0.790799 0.254862 0.114 Uiso 0.892(2) 1 calc R U P A 1
H22B H 0.809342 0.807101 0.298926 0.114 Uiso 0.892(2) 1 calc R U P A 1
H22C H 0.829559 0.774295 0.253217 0.114 Uiso 0.892(2) 1 calc R U P A 1
C23 C 0.9915(3) 0.9842(4) 0.28386(13) 0.0680(11) Uani 0.892(2) 1 d D U P A 1
H23A H 1.021987 0.943248 0.268980 0.102 Uiso 0.892(2) 1 calc R U P A 1
H23B H 1.000970 0.974555 0.314741 0.102 Uiso 0.892(2) 1 calc R U P A 1
H23C H 1.032138 1.063510 0.280959 0.102 Uiso 0.892(2) 1 calc R U P A 1
C24 C 0.8478(4) 0.9582(5) 0.21669(12) 0.0711(12) Uani 0.892(2) 1 d D U P A 1
H24A H 0.875644 0.917719 0.199977 0.107 Uiso 0.892(2) 1 calc R U P A 1
H24B H 0.888341 1.037840 0.214390 0.107 Uiso 0.892(2) 1 calc R U P A 1
H24C H 0.766664 0.930631 0.205118 0.107 Uiso 0.892(2) 1 calc R U P A 1
Si2A Si 0.8571(9) 1.0401(8) 0.3308(3) 0.031(2) Uani 0.108(2) 1 d D U P A 2
O6A O 0.9660(9) 1.1612(9) 0.3323(6) 0.036(3) Uani 0.108(2) 1 d D U P A 2
O7A O 0.7453(8) 1.0536(10) 0.3138(5) 0.034(2) Uani 0.108(2) 1 d D U P A 2
O8A O 0.8577(12) 0.9486(10) 0.2967(4) 0.049(3) Uani 0.108(2) 1 d D U P A 2
C13A C 0.9833(17) 1.2724(9) 0.3420(7) 0.041(3) Uani 0.108(2) 1 d D U P A 2
C14A C 1.1118(18) 1.3434(18) 0.3543(15) 0.037(6) Uani 0.108(2) 1 d D U P A 2
H14D H 1.145248 1.327924 0.331544 0.056 Uiso 0.108(2) 1 calc R U P A 2
H14E H 1.141835 1.325513 0.381973 0.056 Uiso 0.108(2) 1 calc R U P A 2
H14F H 1.130664 1.422430 0.357338 0.056 Uiso 0.108(2) 1 calc R U P A 2
C15A C 0.932(3) 1.278(2) 0.3806(8) 0.049(5) Uani 0.108(2) 1 d D U P A 2
H15D H 0.943146 1.354158 0.387330 0.073 Uiso 0.108(2) 1 calc R U P A 2
H15E H 0.968315 1.257572 0.405966 0.073 Uiso 0.108(2) 1 calc R U P A 2
H15F H 0.850445 1.226546 0.373339 0.073 Uiso 0.108(2) 1 calc R U P A 2
C16A C 0.934(4) 1.310(3) 0.3025(9) 0.048(6) Uani 0.108(2) 1 d D U P A 2
H16D H 0.987152 1.334585 0.283251 0.072 Uiso 0.108(2) 1 calc R U P A 2
H16E H 0.920247 1.371159 0.311933 0.072 Uiso 0.108(2) 1 calc R U P A 2
H16F H 0.862279 1.247266 0.286935 0.072 Uiso 0.108(2) 1 calc R U P A 2
C17A C 0.6281(9) 0.9905(13) 0.3159(5) 0.038(3) Uani 0.108(2) 1 d D U P A 2
C18A C 0.5892(17) 0.8679(11) 0.3033(8) 0.047(5) Uani 0.108(2) 1 d D U P A 2
H18D H 0.508174 0.825581 0.302537 0.071 Uiso 0.108(2) 1 calc R U P A 2
H18E H 0.631405 0.842174 0.324703 0.071 Uiso 0.108(2) 1 calc R U P A 2
H18F H 0.602916 0.856611 0.274503 0.071 Uiso 0.108(2) 1 calc R U P A 2
C19A C 0.5600(14) 1.034(2) 0.2859(7) 0.048(4) Uani 0.108(2) 1 d D U P A 2
H19D H 0.554465 1.009699 0.255588 0.071 Uiso 0.108(2) 1 calc R U P A 2
H19E H 0.597630 1.115607 0.291154 0.071 Uiso 0.108(2) 1 calc R U P A 2
H19F H 0.483871 1.004957 0.291673 0.071 Uiso 0.108(2) 1 calc R U P A 2
C20A C 0.6211(16) 1.0121(18) 0.3623(5) 0.045(4) Uani 0.108(2) 1 d D U P A 2
H20D H 0.604686 1.074991 0.365294 0.068 Uiso 0.108(2) 1 calc R U P A 2
H20E H 0.693466 1.029695 0.381865 0.068 Uiso 0.108(2) 1 calc R U P A 2
H20F H 0.560750 0.945644 0.369802 0.068 Uiso 0.108(2) 1 calc R U P A 2
C21A C 0.8853(14) 0.9508(14) 0.2550(5) 0.053(3) Uani 0.108(2) 1 d D U P A 2
C22A C 0.835(2) 0.8288(16) 0.2349(7) 0.068(5) Uani 0.108(2) 1 d D U P A 2
H22D H 0.855453 0.826048 0.206746 0.102 Uiso 0.108(2) 1 calc R U P A 2
H22E H 0.752652 0.793135 0.230725 0.102 Uiso 0.108(2) 1 calc R U P A 2
H22F H 0.865547 0.789546 0.254422 0.102 Uiso 0.108(2) 1 calc R U P A 2
C23A C 1.0112(13) 1.011(2) 0.2585(7) 0.059(5) Uani 0.108(2) 1 d D U P A 2
H23D H 1.028835 0.989672 0.231954 0.089 Uiso 0.108(2) 1 calc R U P A 2
H23E H 1.049166 0.990449 0.283590 0.089 Uiso 0.108(2) 1 calc R U P A 2
H23F H 1.037601 1.091340 0.262418 0.089 Uiso 0.108(2) 1 calc R U P A 2
C24A C 0.826(2) 1.007(2) 0.2283(7) 0.059(5) Uani 0.108(2) 1 d D U P A 2
H24D H 0.819038 0.986832 0.197297 0.088 Uiso 0.108(2) 1 calc R U P A 2
H24E H 0.870129 1.087492 0.235960 0.088 Uiso 0.108(2) 1 calc R U P A 2
H24F H 0.750620 0.981622 0.234223 0.088 Uiso 0.108(2) 1 calc R U P A 2
Ti1 Ti 0.90807(14) 0.89109(11) 0.40665(3) 0.03037(11) Uani 0.8389(19) 1 d D U P
A 1
Si3 Si 0.70902(12) 0.62636(12) 0.39958(5) 0.0341(3) Uani 0.8389(19) 1 d D U P A
1
O9 O 0.81873(19) 0.73852(19) 0.39737(9) 0.0372(6) Uani 0.8389(19) 1 d D U P A 1
O10 O 0.62335(17) 0.66282(18) 0.41714(7) 0.0400(5) Uani 0.8389(19) 1 d D U P A 1
O11 O 0.64015(19) 0.5543(2) 0.35131(8) 0.0500(6) Uani 0.8389(19) 1 d D U P A 1
O12 O 0.7394(2) 0.54181(19) 0.42713(8) 0.0479(6) Uani 0.8389(19) 1 d D U P A 1
C25 C 0.5057(3) 0.6023(3) 0.41757(14) 0.0379(7) Uani 0.8389(19) 1 d D U P A 1
C26 C 0.4845(4) 0.6616(4) 0.45312(14) 0.0669(12) Uani 0.8389(19) 1 d D U P A 1
H26A H 0.508943 0.739382 0.448324 0.100 Uiso 0.8389(19) 1 calc R U P A 1
H26B H 0.527259 0.658892 0.481273 0.100 Uiso 0.8389(19) 1 calc R U P A 1
H26C H 0.403557 0.625291 0.452981 0.100 Uiso 0.8389(19) 1 calc R U P A 1
C27 C 0.4391(3) 0.6028(4) 0.37328(14) 0.0659(11) Uani 0.8389(19) 1 d D U P A 1
H27A H 0.454762 0.563938 0.350692 0.099 Uiso 0.8389(19) 1 calc R U P A 1
H27B H 0.461701 0.679826 0.367734 0.099 Uiso 0.8389(19) 1 calc R U P A 1
H27C H 0.358025 0.564933 0.372889 0.099 Uiso 0.8389(19) 1 calc R U P A 1
C28 C 0.4722(4) 0.4828(3) 0.42403(19) 0.0731(13) Uani 0.8389(19) 1 d D U P A 1
H28A H 0.486737 0.446524 0.400237 0.110 Uiso 0.8389(19) 1 calc R U P A 1
H28B H 0.391484 0.443959 0.424255 0.110 Uiso 0.8389(19) 1 calc R U P A 1
H28C H 0.516562 0.480213 0.451797 0.110 Uiso 0.8389(19) 1 calc R U P A 1
C29 C 0.6630(3) 0.4855(3) 0.32359(11) 0.0479(9) Uani 0.8389(19) 1 d D U P A 1
C30 C 0.6171(5) 0.3693(4) 0.33709(18) 0.0776(15) Uani 0.8389(19) 1 d D U P A 1
H30A H 0.535938 0.339578 0.335928 0.116 Uiso 0.8389(19) 1 calc R U P A 1
H30B H 0.656663 0.372826 0.366807 0.116 Uiso 0.8389(19) 1 calc R U P A 1
H30C H 0.629003 0.320591 0.317223 0.116 Uiso 0.8389(19) 1 calc R U P A 1
C31 C 0.5993(3) 0.4799(4) 0.27761(12) 0.0634(11) Uani 0.8389(19) 1 d D U P A 1
H31A H 0.624621 0.555364 0.269660 0.095 Uiso 0.8389(19) 1 calc R U P A 1
H31B H 0.517902 0.445420 0.276571 0.095 Uiso 0.8389(19) 1 calc R U P A 1
H31C H 0.614530 0.435398 0.257094 0.095 Uiso 0.8389(19) 1 calc R U P A 1
C32 C 0.7899(3) 0.5353(4) 0.32542(12) 0.0542(9) Uani 0.8389(19) 1 d D U P A 1
H32A H 0.803195 0.490001 0.304511 0.081 Uiso 0.8389(19) 1 calc R U P A 1
H32B H 0.829572 0.536234 0.354796 0.081 Uiso 0.8389(19) 1 calc R U P A 1
H32C H 0.818198 0.611494 0.318117 0.081 Uiso 0.8389(19) 1 calc R U P A 1
C33 C 0.8176(3) 0.5593(3) 0.46808(11) 0.0407(7) Uani 0.8389(19) 1 d D U P A 1
C34 C 0.7744(4) 0.4478(4) 0.48414(16) 0.0674(11) Uani 0.8389(19) 1 d D U P A 1
H34A H 0.774201 0.393360 0.462855 0.101 Uiso 0.8389(19) 1 calc R U P A 1
H34B H 0.697239 0.423917 0.488041 0.101 Uiso 0.8389(19) 1 calc R U P A 1
H34C H 0.823557 0.453368 0.512003 0.101 Uiso 0.8389(19) 1 calc R U P A 1
C35 C 0.9331(3) 0.5951(4) 0.45773(14) 0.0568(10) Uani 0.8389(19) 1 d D U P A 1
H35A H 0.927741 0.539890 0.435376 0.085 Uiso 0.8389(19) 1 calc R U P A 1
H35B H 0.987242 0.600876 0.484110 0.085 Uiso 0.8389(19) 1 calc R U P A 1
H35C H 0.958700 0.667639 0.447024 0.085 Uiso 0.8389(19) 1 calc R U P A 1
C36 C 0.8199(4) 0.6483(4) 0.49854(12) 0.0653(11) Uani 0.8389(19) 1 d D U P A 1
H36A H 0.851238 0.719461 0.486835 0.098 Uiso 0.8389(19) 1 calc R U P A 1
H36B H 0.867129 0.655229 0.527080 0.098 Uiso 0.8389(19) 1 calc R U P A 1
H36C H 0.742734 0.628286 0.501576 0.098 Uiso 0.8389(19) 1 calc R U P A 1
Si1 Si 1.16714(14) 0.91600(16) 0.42354(5) 0.0298(3) Uani 0.8389(19) 1 d D U P A
1
O1 O 1.05393(18) 0.9218(2) 0.40231(9) 0.0330(7) Uani 0.8389(19) 1 d D U P A 1
O2 O 1.1631(3) 0.7992(2) 0.40943(9) 0.0407(6) Uani 0.8389(19) 1 d D U P A 1
O3 O 1.1722(2) 0.9234(3) 0.47634(8) 0.0360(6) Uani 0.8389(19) 1 d D U P A 1
O4 O 1.2787(2) 1.0139(2) 0.41242(9) 0.0353(7) Uani 0.8389(19) 1 d D U P A 1
C1 C 1.1750(3) 0.7547(3) 0.36933(14) 0.0492(9) Uani 0.8389(19) 1 d D U P A 1
C2 C 1.3001(4) 0.8032(4) 0.36900(18) 0.0664(13) Uani 0.8389(19) 1 d D U P A 1
H2A H 1.308970 0.769800 0.342833 0.100 Uiso 0.8389(19) 1 calc R U P A 1
H2B H 1.339633 0.787099 0.394886 0.100 Uiso 0.8389(19) 1 calc R U P A 1
H2C H 1.332316 0.883981 0.369062 0.100 Uiso 0.8389(19) 1 calc R U P A 1
C3 C 1.1223(5) 0.6294(3) 0.37042(18) 0.0648(16) Uani 0.8389(19) 1 d D U P A 1
H3A H 1.042257 0.600592 0.371215 0.097 Uiso 0.8389(19) 1 calc R U P A 1
H3B H 1.161939 0.613717 0.396393 0.097 Uiso 0.8389(19) 1 calc R U P A 1
H3C H 1.128669 0.593242 0.344360 0.097 Uiso 0.8389(19) 1 calc R U P A 1
C4 C 1.1122(5) 0.7825(5) 0.33034(15) 0.0657(13) Uani 0.8389(19) 1 d D U P A 1
H4A H 1.111694 0.743290 0.303558 0.099 Uiso 0.8389(19) 1 calc R U P A 1
H4B H 1.150376 0.862967 0.329320 0.099 Uiso 0.8389(19) 1 calc R U P A 1
H4C H 1.034251 0.759160 0.333070 0.099 Uiso 0.8389(19) 1 calc R U P A 1
C5 C 1.2560(3) 0.9191(3) 0.51243(11) 0.0395(8) Uani 0.8389(19) 1 d D U P A 1
C6 C 1.1877(4) 0.8528(4) 0.54383(14) 0.0544(10) Uani 0.8389(19) 1 d D U P A 1
H6A H 1.130423 0.779307 0.528751 0.082 Uiso 0.8389(19) 1 calc R U P A 1
H6B H 1.150285 0.892201 0.554898 0.082 Uiso 0.8389(19) 1 calc R U P A 1
H6C H 1.238056 0.843943 0.568156 0.082 Uiso 0.8389(19) 1 calc R U P A 1
C7 C 1.3197(4) 0.8628(4) 0.49687(15) 0.0652(12) Uani 0.8389(19) 1 d D U P A 1
H7A H 1.265775 0.787506 0.482470 0.098 Uiso 0.8389(19) 1 calc R U P A 1
H7B H 1.371823 0.858517 0.521803 0.098 Uiso 0.8389(19) 1 calc R U P A 1
H7C H 1.362656 0.905941 0.476268 0.098 Uiso 0.8389(19) 1 calc R U P A 1
C8 C 1.3343(4) 1.0383(4) 0.53248(16) 0.0556(12) Uani 0.8389(19) 1 d D U P A 1
H8A H 1.375085 1.079956 0.511093 0.083 Uiso 0.8389(19) 1 calc R U P A 1
H8B H 1.388591 1.039770 0.557958 0.083 Uiso 0.8389(19) 1 calc R U P A 1
H8C H 1.289847 1.072461 0.541380 0.083 Uiso 0.8389(19) 1 calc R U P A 1
C9 C 1.3132(4) 1.1298(3) 0.40703(16) 0.0394(9) Uani 0.8389(19) 1 d D U P A 1
C10 C 1.4406(4) 1.1892(4) 0.42426(19) 0.0432(12) Uani 0.8389(19) 1 d D U P A 1
H10A H 1.475498 1.153907 0.408877 0.065 Uiso 0.8389(19) 1 calc R U P A 1
H10B H 1.457944 1.184521 0.455451 0.065 Uiso 0.8389(19) 1 calc R U P A 1
H10C H 1.470612 1.267566 0.419576 0.065 Uiso 0.8389(19) 1 calc R U P A 1
C11 C 1.2844(5) 1.1351(5) 0.3585(2) 0.0550(15) Uani 0.8389(19) 1 d D U P A 1
H11A H 1.319472 1.099997 0.343118 0.083 Uiso 0.8389(19) 1 calc R U P A 1
H11B H 1.313030 1.213030 0.353356 0.083 Uiso 0.8389(19) 1 calc R U P A 1
H11C H 1.202077 1.095603 0.347755 0.083 Uiso 0.8389(19) 1 calc R U P A 1
C12 C 1.2548(7) 1.1774(5) 0.4320(3) 0.0493(14) Uani 0.8389(19) 1 d D U P A 1
H12A H 1.285594 1.257435 0.430258 0.074 Uiso 0.8389(19) 1 calc R U P A 1
H12B H 1.267920 1.165317 0.462548 0.074 Uiso 0.8389(19) 1 calc R U P A 1
H12C H 1.173324 1.140175 0.419329 0.074 Uiso 0.8389(19) 1 calc R U P A 1
Ti1A Ti 0.9052(7) 0.8909(6) 0.40683(13) 0.03037(11) Uani 0.1611(19) 1 d D U P A
2
Si3A Si 0.7288(6) 0.6240(7) 0.4054(3) 0.047(2) Uani 0.1611(19) 1 d D U P A 2
O9A O 0.7849(8) 0.7504(7) 0.3931(4) 0.041(3) Uani 0.1611(19) 1 d D U P A 2
O10A O 0.5990(6) 0.5805(9) 0.4042(3) 0.054(2) Uani 0.1611(19) 1 d D U P A 2
O11A O 0.7389(9) 0.5393(9) 0.3706(3) 0.062(2) Uani 0.1611(19) 1 d D U P A 2
O12A O 0.8033(9) 0.6244(8) 0.4515(3) 0.055(2) Uani 0.1611(19) 1 d D U P A 2
C25A C 0.5256(9) 0.6120(11) 0.4206(5) 0.050(3) Uani 0.1611(19) 1 d D U P A 2
C26A C 0.5078(15) 0.6925(14) 0.3926(6) 0.065(4) Uani 0.1611(19) 1 d D U P A 2
H26D H 0.569671 0.767782 0.402893 0.098 Uiso 0.1611(19) 1 calc R U P A 2
H26E H 0.435658 0.690947 0.394163 0.098 Uiso 0.1611(19) 1 calc R U P A 2
H26F H 0.506480 0.671264 0.362382 0.098 Uiso 0.1611(19) 1 calc R U P A 2
C27A C 0.5812(16) 0.6663(15) 0.4676(4) 0.067(4) Uani 0.1611(19) 1 d D U P A 2
H27D H 0.548214 0.713106 0.475922 0.101 Uiso 0.1611(19) 1 calc R U P A 2
H27E H 0.662733 0.712333 0.470254 0.101 Uiso 0.1611(19) 1 calc R U P A 2
H27F H 0.568535 0.608425 0.486770 0.101 Uiso 0.1611(19) 1 calc R U P A 2
C28A C 0.4147(10) 0.5111(14) 0.4208(7) 0.074(5) Uani 0.1611(19) 1 d D U P A 2
H28D H 0.357278 0.534770 0.423058 0.111 Uiso 0.1611(19) 1 calc R U P A 2
H28E H 0.424839 0.472532 0.445648 0.111 Uiso 0.1611(19) 1 calc R U P A 2
H28F H 0.390208 0.460525 0.393739 0.111 Uiso 0.1611(19) 1 calc R U P A 2
C29A C 0.6802(12) 0.4885(11) 0.3273(4) 0.060(3) Uani 0.1611(19) 1 d D U P A 2
C30A C 0.5704(12) 0.3853(13) 0.3284(6) 0.070(5) Uani 0.1611(19) 1 d D U P A 2
H30D H 0.512998 0.407533 0.332479 0.105 Uiso 0.1611(19) 1 calc R U P A 2
H30E H 0.583963 0.345996 0.352497 0.105 Uiso 0.1611(19) 1 calc R U P A 2
H30F H 0.543726 0.335892 0.300886 0.105 Uiso 0.1611(19) 1 calc R U P A 2
C31A C 0.6521(14) 0.5719(14) 0.3034(5) 0.061(4) Uani 0.1611(19) 1 d D U P A 2
H31D H 0.646334 0.556712 0.272158 0.092 Uiso 0.1611(19) 1 calc R U P A 2
H31E H 0.712179 0.647594 0.314430 0.092 Uiso 0.1611(19) 1 calc R U P A 2
H31F H 0.579974 0.564738 0.308149 0.092 Uiso 0.1611(19) 1 calc R U P A 2
C32A C 0.7557(17) 0.4563(19) 0.3056(5) 0.079(5) Uani 0.1611(19) 1 d D U P A 2
H32D H 0.715607 0.420159 0.275819 0.119 Uiso 0.1611(19) 1 calc R U P A 2
H32E H 0.774113 0.404710 0.322181 0.119 Uiso 0.1611(19) 1 calc R U P A 2
H32F H 0.825604 0.523284 0.304846 0.119 Uiso 0.1611(19) 1 calc R U P A 2
C33A C 0.8204(11) 0.5414(11) 0.4742(4) 0.051(3) Uani 0.1611(19) 1 d D U P A 2
C34A C 0.7130(13) 0.4344(10) 0.4611(5) 0.056(4) Uani 0.1611(19) 1 d D U P A 2
H34D H 0.697425 0.412238 0.429722 0.084 Uiso 0.1611(19) 1 calc R U P A 2
H34E H 0.650408 0.444468 0.468136 0.084 Uiso 0.1611(19) 1 calc R U P A 2
H34F H 0.720821 0.376277 0.476809 0.084 Uiso 0.1611(19) 1 calc R U P A 2
C35A C 0.9177(15) 0.5321(17) 0.4602(7) 0.068(4) Uani 0.1611(19) 1 d D U P A 2
H35D H 0.981918 0.606484 0.463012 0.101 Uiso 0.1611(19) 1 calc R U P A 2
H35E H 0.893296 0.497758 0.429798 0.101 Uiso 0.1611(19) 1 calc R U P A 2
H35F H 0.940482 0.485959 0.478663 0.101 Uiso 0.1611(19) 1 calc R U P A 2
C36A C 0.8512(14) 0.5820(14) 0.5224(3) 0.057(4) Uani 0.1611(19) 1 d D U P A 2
H36D H 0.919995 0.653836 0.528847 0.085 Uiso 0.1611(19) 1 calc R U P A 2
H36E H 0.864580 0.527697 0.538954 0.085 Uiso 0.1611(19) 1 calc R U P A 2
H36F H 0.789058 0.590856 0.530595 0.085 Uiso 0.1611(19) 1 calc R U P A 2
Si1A Si 1.1571(7) 0.9045(9) 0.4129(3) 0.0349(16) Uani 0.1611(19) 1 d D U P A 2
O1A O 1.0363(8) 0.8994(13) 0.3962(4) 0.034(3) Uani 0.1611(19) 1 d D U P A 2
O2A O 1.1564(14) 0.7895(10) 0.3966(4) 0.040(3) Uani 0.1611(19) 1 d D U P A 2
O3A O 1.1732(10) 0.9088(14) 0.4663(3) 0.038(2) Uani 0.1611(19) 1 d D U P A 2
O4A O 1.2603(9) 1.0051(11) 0.3993(5) 0.036(2) Uani 0.1611(19) 1 d D U P A 2
C1A C 1.1511(14) 0.7467(12) 0.3530(5) 0.048(3) Uani 0.1611(19) 1 d D U P A 2
C2A C 1.2699(15) 0.7996(18) 0.3446(7) 0.059(4) Uani 0.1611(19) 1 d D U P A 2
H2AA H 1.268110 0.768605 0.315803 0.088 Uiso 0.1611(19) 1 calc R U P A 2
H2AB H 1.319751 0.784026 0.366837 0.088 Uiso 0.1611(19) 1 calc R U P A 2
H2AC H 1.298298 0.880270 0.345782 0.088 Uiso 0.1611(19) 1 calc R U P A 2
C3A C 1.105(2) 0.6217(11) 0.3536(7) 0.054(5) Uani 0.1611(19) 1 d D U P A 2
H3AA H 1.038987 0.593083 0.366497 0.080 Uiso 0.1611(19) 1 calc R U P A 2
H3AB H 1.164046 0.606887 0.370776 0.080 Uiso 0.1611(19) 1 calc R U P A 2
H3AC H 1.084103 0.584573 0.323711 0.080 Uiso 0.1611(19) 1 calc R U P A 2
C4A C 1.072(2) 0.772(2) 0.3199(6) 0.072(6) Uani 0.1611(19) 1 d D U P A 2
H4AA H 1.065595 0.739262 0.290690 0.108 Uiso 0.1611(19) 1 calc R U P A 2
H4AB H 1.101655 0.852683 0.320742 0.108 Uiso 0.1611(19) 1 calc R U P A 2
H4AC H 0.996686 0.739929 0.326768 0.108 Uiso 0.1611(19) 1 calc R U P A 2
C5A C 1.2633(12) 0.8999(13) 0.4980(4) 0.046(3) Uani 0.1611(19) 1 d D U P A 2
C6A C 1.2030(18) 0.8200(19) 0.5276(6) 0.071(5) Uani 0.1611(19) 1 d D U P A 2
H6AA H 1.164895 0.851048 0.543145 0.107 Uiso 0.1611(19) 1 calc R U P A 2
H6AB H 1.257959 0.807855 0.548591 0.107 Uiso 0.1611(19) 1 calc R U P A 2
H6AC H 1.146868 0.748916 0.510262 0.107 Uiso 0.1611(19) 1 calc R U P A 2
C7A C 1.3267(17) 0.854(2) 0.4751(7) 0.066(5) Uani 0.1611(19) 1 d D U P A 2
H7AA H 1.284688 0.772817 0.470068 0.099 Uiso 0.1611(19) 1 calc R U P A 2
H7AB H 1.402113 0.877525 0.493262 0.099 Uiso 0.1611(19) 1 calc R U P A 2
H7AC H 1.333976 0.883225 0.447130 0.099 Uiso 0.1611(19) 1 calc R U P A 2
C8A C 1.3403(17) 1.0154(15) 0.5216(7) 0.063(6) Uani 0.1611(19) 1 d D U P A 2
H8AA H 1.365171 1.067536 0.500372 0.094 Uiso 0.1611(19) 1 calc R U P A 2
H8AB H 1.406349 1.016058 0.540572 0.094 Uiso 0.1611(19) 1 calc R U P A 2
H8AC H 1.299376 1.037920 0.539164 0.094 Uiso 0.1611(19) 1 calc R U P A 2
C9A C 1.3005(18) 1.1246(11) 0.4018(8) 0.042(3) Uani 0.1611(19) 1 d D U P A 2
C10A C 1.4286(17) 1.175(2) 0.4139(11) 0.048(6) Uani 0.1611(19) 1 d D U P A 2
H10D H 1.453915 1.136296 0.395330 0.072 Uiso 0.1611(19) 1 calc R U P A 2
H10E H 1.452685 1.168706 0.444430 0.072 Uiso 0.1611(19) 1 calc R U P A 2
H10F H 1.461911 1.254330 0.409814 0.072 Uiso 0.1611(19) 1 calc R U P A 2
C11A C 1.261(3) 1.147(2) 0.3566(10) 0.048(5) Uani 0.1611(19) 1 d D U P A 2
H11D H 1.295656 1.124509 0.335965 0.071 Uiso 0.1611(19) 1 calc R U P A 2
H11E H 1.284306 1.226895 0.357010 0.071 Uiso 0.1611(19) 1 calc R U P A 2
H11F H 1.178719 1.104788 0.347657 0.071 Uiso 0.1611(19) 1 calc R U P A 2
C12A C 1.256(4) 1.166(2) 0.4356(12) 0.045(5) Uani 0.1611(19) 1 d D U P A 2
H12D H 1.286130 1.246587 0.437288 0.067 Uiso 0.1611(19) 1 calc R U P A 2
H12E H 1.278882 1.146268 0.464042 0.067 Uiso 0.1611(19) 1 calc R U P A 2
H12F H 1.172768 1.130262 0.427260 0.067 Uiso 0.1611(19) 1 calc R U P A 2
Li2 Li -0.0922(5) 0.4741(7) 0.0121(2) 0.0415(19) Uani 0.640(3) 1 d D U P B 1
O26 O 0.0681(3) 0.5633(3) 0.03466(11) 0.0404(8) Uani 0.640(3) 1 d D U P B 1
O13 O -0.0215(3) 0.5920(5) 0.10453(16) 0.0357(13) Uani 0.640(3) 1 d D U P B 1
Si4 Si -0.1566(3) 0.5285(3) 0.09568(12) 0.0283(8) Uani 0.640(3) 1 d D U P B 1
O14 O -0.1986(3) 0.4400(4) 0.05072(15) 0.0258(11) Uani 0.640(3) 1 d D U P B 1
O15 O -0.2137(4) 0.6104(4) 0.09083(16) 0.0346(11) Uani 0.640(3) 1 d D U P B 1
O16 O -0.2017(6) 0.4531(5) 0.13344(15) 0.0345(10) Uani 0.640(3) 1 d D U P B 1
C37 C -0.3051(4) 0.3347(5) 0.0378(2) 0.0373(16) Uani 0.640(3) 1 d D U P B 1
C38 C -0.2904(8) 0.2473(6) 0.0639(4) 0.046(2) Uani 0.640(3) 1 d D U P B 1
H38A H -0.357100 0.174699 0.054169 0.068 Uiso 0.640(3) 1 calc R U P B 1
H38B H -0.281622 0.268700 0.094891 0.068 Uiso 0.640(3) 1 calc R U P B 1
H38C H -0.222911 0.242616 0.059419 0.068 Uiso 0.640(3) 1 calc R U P B 1
C39 C -0.3202(8) 0.3026(9) -0.0103(3) 0.059(3) Uani 0.640(3) 1 d D U P B 1
H39A H -0.387469 0.230341 -0.020060 0.089 Uiso 0.640(3) 1 calc R U P B 1
H39B H -0.253395 0.297355 -0.015320 0.089 Uiso 0.640(3) 1 calc R U P B 1
H39C H -0.329489 0.359145 -0.026608 0.089 Uiso 0.640(3) 1 calc R U P B 1
C40 C -0.4040(5) 0.3492(9) 0.0471(4) 0.061(3) Uani 0.640(3) 1 d D U P B 1
H40A H -0.410078 0.408274 0.031596 0.091 Uiso 0.640(3) 1 calc R U P B 1
H40B H -0.391696 0.369441 0.078461 0.091 Uiso 0.640(3) 1 calc R U P B 1
H40C H -0.474014 0.279271 0.037373 0.091 Uiso 0.640(3) 1 calc R U P B 1
C41 C -0.2059(5) 0.6950(5) 0.0620(2) 0.0410(15) Uani 0.640(3) 1 d D U P B 1
C42 C -0.1332(5) 0.6997(6) 0.0297(2) 0.0557(18) Uani 0.640(3) 1 d D U P B 1
H42A H -0.165989 0.626736 0.012192 0.084 Uiso 0.640(3) 1 calc R U P B 1
H42B H -0.056354 0.719304 0.045614 0.084 Uiso 0.640(3) 1 calc R U P B 1
H42C H -0.130595 0.755914 0.010655 0.084 Uiso 0.640(3) 1 calc R U P B 1
C43 C -0.3266(5) 0.6631(8) 0.0379(3) 0.0457(17) Uani 0.640(3) 1 d D U P B 1
H43A H -0.325799 0.720874 0.019898 0.069 Uiso 0.640(3) 1 calc R U P B 1
H43B H -0.373541 0.656003 0.058961 0.069 Uiso 0.640(3) 1 calc R U P B 1
H43C H -0.357876 0.591885 0.019231 0.069 Uiso 0.640(3) 1 calc R U P B 1
C44 C -0.1583(9) 0.8030(5) 0.0919(3) 0.068(3) Uani 0.640(3) 1 d D U P B 1
H44A H -0.149493 0.863685 0.074440 0.102 Uiso 0.640(3) 1 calc R U P B 1
H44B H -0.084425 0.818698 0.109669 0.102 Uiso 0.640(3) 1 calc R U P B 1
H44C H -0.210098 0.796573 0.110832 0.102 Uiso 0.640(3) 1 calc R U P B 1
C45 C -0.1820(6) 0.4775(6) 0.17998(18) 0.0385(14) Uani 0.640(3) 1 d D U P B 1
C46 C -0.0590(6) 0.5137(8) 0.2010(3) 0.063(2) Uani 0.640(3) 1 d D U P B 1
H46A H -0.038188 0.456871 0.192195 0.094 Uiso 0.640(3) 1 calc R U P B 1
H46B H -0.048611 0.522903 0.232758 0.094 Uiso 0.640(3) 1 calc R U P B 1
H46C H -0.010700 0.584533 0.191773 0.094 Uiso 0.640(3) 1 calc R U P B 1
C47 C -0.2584(9) 0.3699(8) 0.1951(3) 0.085(4) Uani 0.640(3) 1 d D U P B 1
H47A H -0.337609 0.349235 0.182255 0.127 Uiso 0.640(3) 1 calc R U P B 1
H47B H -0.245823 0.380173 0.226878 0.127 Uiso 0.640(3) 1 calc R U P B 1
H47C H -0.241223 0.310707 0.185912 0.127 Uiso 0.640(3) 1 calc R U P B 1
C48 C -0.2122(10) 0.5675(8) 0.1905(3) 0.063(2) Uani 0.640(3) 1 d D U P B 1
H48A H -0.291061 0.544447 0.176068 0.095 Uiso 0.640(3) 1 calc R U P B 1
H48B H -0.162457 0.636041 0.180144 0.095 Uiso 0.640(3) 1 calc R U P B 1
H48C H -0.203003 0.581045 0.221991 0.095 Uiso 0.640(3) 1 calc R U P B 1
Si6 Si 0.2127(3) 0.4596(3) 0.15013(10) 0.0297(6) Uani 0.640(3) 1 d D U P B 1
Ti2 Ti 0.1080(2) 0.6017(2) 0.08985(7) 0.0280(5) Uani 0.640(3) 1 d D U P B 1
O21 O 0.1478(3) 0.5007(3) 0.11406(11) 0.0440(7) Uani 0.640(3) 1 d D U P B 1
O22 O 0.3463(3) 0.5115(4) 0.14936(14) 0.0469(11) Uani 0.640(3) 1 d D U P B 1
O24 O 0.2070(2) 0.5092(2) 0.19662(9) 0.0418(7) Uani 0.640(3) 1 d D U P B 1
C61 C 0.4111(5) 0.4746(6) 0.1287(2) 0.0376(14) Uani 0.640(3) 1 d D U P B 1
C62 C 0.5255(5) 0.5767(9) 0.1344(3) 0.047(2) Uani 0.640(3) 1 d D U P B 1
H62A H 0.577930 0.555898 0.123707 0.071 Uiso 0.640(3) 1 calc R U P B 1
H62B H 0.555418 0.606577 0.165315 0.071 Uiso 0.640(3) 1 calc R U P B 1
H62C H 0.517000 0.633356 0.117931 0.071 Uiso 0.640(3) 1 calc R U P B 1
C63 C 0.4255(12) 0.3819(10) 0.1515(4) 0.049(2) Uani 0.640(3) 1 d D U P B 1
H63A H 0.351110 0.317896 0.149331 0.074 Uiso 0.640(3) 1 calc R U P B 1
H63B H 0.462498 0.409752 0.182210 0.074 Uiso 0.640(3) 1 calc R U P B 1
H63C H 0.472221 0.359132 0.137495 0.074 Uiso 0.640(3) 1 calc R U P B 1
C64 C 0.3574(8) 0.4332(7) 0.0811(2) 0.0521(18) Uani 0.640(3) 1 d D U P B 1
H64A H 0.351237 0.493332 0.066436 0.078 Uiso 0.640(3) 1 calc R U P B 1
H64B H 0.281740 0.370372 0.078166 0.078 Uiso 0.640(3) 1 calc R U P B 1
H64C H 0.404191 0.408939 0.067933 0.078 Uiso 0.640(3) 1 calc R U P B 1
O23 O 0.1618(2) 0.3264(2) 0.14450(11) 0.0413(7) Uani 0.640(3) 1 d D U P B 1
C65 C 0.0460(5) 0.2377(4) 0.1309(2) 0.0452(14) Uani 0.640(3) 1 d D U P B 1
C66 C 0.0118(5) 0.2243(6) 0.08175(19) 0.0589(15) Uani 0.640(3) 1 d D U P B 1
H66A H 0.010635 0.292228 0.072631 0.088 Uiso 0.640(3) 1 calc R U P B 1
H66B H -0.063747 0.160926 0.071768 0.088 Uiso 0.640(3) 1 calc R U P B 1
H66C H 0.066300 0.211210 0.069043 0.088 Uiso 0.640(3) 1 calc R U P B 1
C67 C -0.0328(6) 0.2620(11) 0.1529(3) 0.055(2) Uani 0.640(3) 1 d D U P B 1
H67A H -0.041501 0.324269 0.141115 0.083 Uiso 0.640(3) 1 calc R U P B 1
H67B H -0.000909 0.281611 0.184301 0.083 Uiso 0.640(3) 1 calc R U P B 1
H67C H -0.106920 0.195894 0.147586 0.083 Uiso 0.640(3) 1 calc R U P B 1
C68 C 0.0513(8) 0.1331(6) 0.1457(3) 0.058(2) Uani 0.640(3) 1 d D U P B 1
H68A H -0.024450 0.069166 0.137605 0.087 Uiso 0.640(3) 1 calc R U P B 1
H68B H 0.078542 0.144669 0.177329 0.087 Uiso 0.640(3) 1 calc R U P B 1
H68C H 0.103048 0.118698 0.131581 0.087 Uiso 0.640(3) 1 calc R U P B 1
C69 C 0.2704(4) 0.5233(5) 0.23996(14) 0.0392(11) Uani 0.640(3) 1 d D U P B 1
C70 C 0.3901(5) 0.6159(5) 0.2446(2) 0.0478(16) Uani 0.640(3) 1 d D U P B 1
H70A H 0.427660 0.594832 0.224923 0.072 Uiso 0.640(3) 1 calc R U P B 1
H70B H 0.432248 0.627970 0.274693 0.072 Uiso 0.640(3) 1 calc R U P B 1
H70C H 0.387880 0.684549 0.237308 0.072 Uiso 0.640(3) 1 calc R U P B 1
C71 C 0.2110(5) 0.5561(5) 0.26986(18) 0.0481(13) Uani 0.640(3) 1 d D U P B 1
H71A H 0.207351 0.623675 0.261785 0.072 Uiso 0.640(3) 1 calc R U P B 1
H71B H 0.253236 0.570178 0.300011 0.072 Uiso 0.640(3) 1 calc R U P B 1
H71C H 0.134175 0.495561 0.267081 0.072 Uiso 0.640(3) 1 calc R U P B 1
C72 C 0.2692(4) 0.4146(4) 0.24976(18) 0.0453(11) Uani 0.640(3) 1 d D U P B 1
H72A H 0.191145 0.357648 0.247857 0.068 Uiso 0.640(3) 1 calc R U P B 1
H72B H 0.314115 0.424723 0.279155 0.068 Uiso 0.640(3) 1 calc R U P B 1
H72C H 0.301740 0.391037 0.228624 0.068 Uiso 0.640(3) 1 calc R U P B 1
Li2A Li -0.0782(6) 0.4478(9) 0.0239(3) 0.027(2) Uani 0.360(3) 1 d D U P B 2
O26A O 0.0775(4) 0.5356(5) 0.04966(16) 0.0271(12) Uani 0.360(3) 1 d D U P B 2
O13A O -0.0294(5) 0.5955(7) 0.1071(2) 0.0236(17) Uani 0.360(3) 1 d D U P B 2
Si4A Si -0.1642(5) 0.5227(6) 0.0966(2) 0.0256(13) Uani 0.360(3) 1 d D U P B 2
O14A O -0.1964(5) 0.4253(6) 0.0559(3) 0.0199(15) Uani 0.360(3) 1 d D U P B 2
O15A O -0.2283(7) 0.5960(7) 0.0836(3) 0.0331(17) Uani 0.360(3) 1 d D U P B 2
O16A O -0.2110(10) 0.4588(9) 0.1366(3) 0.040(2) Uani 0.360(3) 1 d D U P B 2
C37A C -0.3077(6) 0.3281(8) 0.0377(4) 0.030(2) Uani 0.360(3) 1 d D U P B 2
C38A C -0.3181(12) 0.2355(10) 0.0657(6) 0.033(3) Uani 0.360(3) 1 d D U P B 2
H38D H -0.390349 0.168970 0.054111 0.050 Uiso 0.360(3) 1 calc R U P B 2
H38E H -0.314919 0.260243 0.095663 0.050 Uiso 0.360(3) 1 calc R U P B 2
H38F H -0.255692 0.217959 0.065115 0.050 Uiso 0.360(3) 1 calc R U P B 2
C39A C -0.3046(12) 0.2943(14) -0.0083(4) 0.029(2) Uani 0.360(3) 1 d D U P B 2
H39D H -0.376417 0.229266 -0.021897 0.044 Uiso 0.360(3) 1 calc R U P B 2
H39E H -0.242392 0.275558 -0.007357 0.044 Uiso 0.360(3) 1 calc R U P B 2
H39F H -0.292859 0.356130 -0.025375 0.044 Uiso 0.360(3) 1 calc R U P B 2
C40A C -0.4034(8) 0.3569(13) 0.0375(5) 0.033(2) Uani 0.360(3) 1 d D U P B 2
H40D H -0.397141 0.413621 0.018222 0.050 Uiso 0.360(3) 1 calc R U P B 2
H40E H -0.399043 0.385719 0.067061 0.050 Uiso 0.360(3) 1 calc R U P B 2
H40F H -0.476009 0.289949 0.027046 0.050 Uiso 0.360(3) 1 calc R U P B 2
C41A C -0.2021(9) 0.6994(8) 0.0654(3) 0.042(2) Uani 0.360(3) 1 d D U P B 2
C42A C -0.1019(9) 0.7342(11) 0.0436(4) 0.056(3) Uani 0.360(3) 1 d D U P B 2
H42D H -0.111428 0.670105 0.024838 0.085 Uiso 0.360(3) 1 calc R U P B 2
H42E H -0.031802 0.761331 0.065968 0.085 Uiso 0.360(3) 1 calc R U P B 2
H42F H -0.098006 0.793621 0.026100 0.085 Uiso 0.360(3) 1 calc R U P B 2
C43A C -0.3089(10) 0.6788(15) 0.0318(5) 0.055(4) Uani 0.360(3) 1 d D U P B 2
H43D H -0.295505 0.746634 0.018419 0.083 Uiso 0.360(3) 1 calc R U P B 2
H43E H -0.372250 0.658718 0.046247 0.083 Uiso 0.360(3) 1 calc R U P B 2
H43F H -0.327204 0.617967 0.009231 0.083 Uiso 0.360(3) 1 calc R U P B 2
C44A C -0.1810(13) 0.7859(8) 0.1023(5) 0.051(3) Uani 0.360(3) 1 d D U P B 2
H44D H -0.171939 0.854897 0.090741 0.076 Uiso 0.360(3) 1 calc R U P B 2
H44E H -0.112103 0.800512 0.123570 0.076 Uiso 0.360(3) 1 calc R U P B 2
H44F H -0.245461 0.758063 0.116408 0.076 Uiso 0.360(3) 1 calc R U P B 2
C45A C -0.1813(11) 0.4864(10) 0.1831(3) 0.040(2) Uani 0.360(3) 1 d D U P B 2
C46A C -0.0537(11) 0.5513(13) 0.1993(6) 0.064(4) Uani 0.360(3) 1 d D U P B 2
H46D H -0.017648 0.512576 0.186738 0.095 Uiso 0.360(3) 1 calc R U P B 2
H46E H -0.034746 0.556912 0.231121 0.095 Uiso 0.360(3) 1 calc R U P B 2
H46F H -0.026518 0.626096 0.190644 0.095 Uiso 0.360(3) 1 calc R U P B 2
C47A C -0.2267(14) 0.3761(10) 0.2012(4) 0.057(3) Uani 0.360(3) 1 d D U P B 2
H47D H -0.306114 0.329440 0.186484 0.085 Uiso 0.360(3) 1 calc R U P B 2
H47E H -0.221200 0.389487 0.232440 0.085 Uiso 0.360(3) 1 calc R U P B 2
H47F H -0.182296 0.338188 0.196249 0.085 Uiso 0.360(3) 1 calc R U P B 2
C48A C -0.2362(15) 0.5537(14) 0.1958(5) 0.056(3) Uani 0.360(3) 1 d D U P B 2
H48D H -0.213730 0.619762 0.180676 0.084 Uiso 0.360(3) 1 calc R U P B 2
H48E H -0.212186 0.576782 0.227312 0.084 Uiso 0.360(3) 1 calc R U P B 2
H48F H -0.318650 0.508476 0.187816 0.084 Uiso 0.360(3) 1 calc R U P B 2
Si6A Si 0.2077(5) 0.4448(5) 0.14785(17) 0.0314(11) Uani 0.360(3) 1 d D U P B 2
Ti2A Ti 0.1063(3) 0.6015(3) 0.10064(12) 0.0208(6) Uani 0.360(3) 1 d D U P B 2
O21A O 0.1489(3) 0.5250(3) 0.14067(14) 0.0239(9) Uani 0.360(3) 1 d D U P B 2
O22A O 0.3277(5) 0.5080(6) 0.1329(2) 0.0376(15) Uani 0.360(3) 1 d D U P B 2
O24A O 0.2231(4) 0.4195(4) 0.19659(13) 0.0398(11) Uani 0.360(3) 1 d D U P B 2
C61A C 0.3991(9) 0.4656(11) 0.1197(4) 0.039(2) Uani 0.360(3) 1 d D U P B 2
C62A C 0.5094(8) 0.5678(15) 0.1209(5) 0.045(3) Uani 0.360(3) 1 d D U P B 2
H62D H 0.560165 0.546349 0.109217 0.067 Uiso 0.360(3) 1 calc R U P B 2
H62E H 0.544631 0.603310 0.151057 0.067 Uiso 0.360(3) 1 calc R U P B 2
H62F H 0.495164 0.620111 0.103342 0.067 Uiso 0.360(3) 1 calc R U P B 2
C63A C 0.416(2) 0.3889(17) 0.1515(7) 0.043(3) Uani 0.360(3) 1 d D U P B 2
H63D H 0.342491 0.325592 0.151601 0.064 Uiso 0.360(3) 1 calc R U P B 2
H63E H 0.450328 0.430326 0.180851 0.064 Uiso 0.360(3) 1 calc R U P B 2
H63F H 0.465705 0.361583 0.142571 0.064 Uiso 0.360(3) 1 calc R U P B 2
C64A C 0.3452(14) 0.4024(13) 0.0745(5) 0.056(3) Uani 0.360(3) 1 d D U P B 2
H64D H 0.323004 0.447814 0.055333 0.083 Uiso 0.360(3) 1 calc R U P B 2
H64E H 0.278062 0.332812 0.075484 0.083 Uiso 0.360(3) 1 calc R U P B 2
H64F H 0.399447 0.385529 0.063251 0.083 Uiso 0.360(3) 1 calc R U P B 2
O23A O 0.1342(4) 0.3289(3) 0.11588(18) 0.0384(11) Uani 0.360(3) 1 d D U P B 2
C65A C 0.0329(7) 0.2300(7) 0.1194(3) 0.040(2) Uani 0.360(3) 1 d D U P B 2
C66A C -0.0282(8) 0.1725(9) 0.0737(3) 0.058(3) Uani 0.360(3) 1 d D U P B 2
H66D H -0.052294 0.220751 0.057219 0.087 Uiso 0.360(3) 1 calc R U P B 2
H66E H -0.094686 0.102394 0.074799 0.087 Uiso 0.360(3) 1 calc R U P B 2
H66F H 0.022743 0.156966 0.059482 0.087 Uiso 0.360(3) 1 calc R U P B 2
C67A C -0.0396(10) 0.2608(17) 0.1431(6) 0.048(3) Uani 0.360(3) 1 d D U P B 2
H67D H -0.050460 0.320753 0.130061 0.072 Uiso 0.360(3) 1 calc R U P B 2
H67E H -0.001727 0.285919 0.173844 0.072 Uiso 0.360(3) 1 calc R U P B 2
H67F H -0.113354 0.195543 0.140617 0.072 Uiso 0.360(3) 1 calc R U P B 2
C68A C 0.0751(14) 0.1581(10) 0.1457(6) 0.052(3) Uani 0.360(3) 1 d D U P B 2
H68D H 0.130232 0.147789 0.132378 0.078 Uiso 0.360(3) 1 calc R U P B 2
H68E H 0.010934 0.085350 0.145933 0.078 Uiso 0.360(3) 1 calc R U P B 2
H68F H 0.110939 0.195118 0.175609 0.078 Uiso 0.360(3) 1 calc R U P B 2
C69A C 0.2749(7) 0.4841(8) 0.2388(2) 0.042(2) Uani 0.360(3) 1 d D U P B 2
C70A C 0.3836(8) 0.5858(9) 0.2365(4) 0.055(3) Uani 0.360(3) 1 d D U P B 2
H70D H 0.433732 0.562393 0.225412 0.083 Uiso 0.360(3) 1 calc R U P B 2
H70E H 0.421168 0.627503 0.265691 0.083 Uiso 0.360(3) 1 calc R U P B 2
H70F H 0.366168 0.633377 0.217067 0.083 Uiso 0.360(3) 1 calc R U P B 2
C71A C 0.1939(9) 0.5180(10) 0.2535(3) 0.059(2) Uani 0.360(3) 1 d D U P B 2
H71D H 0.169458 0.555960 0.231238 0.088 Uiso 0.360(3) 1 calc R U P B 2
H71E H 0.231632 0.568492 0.280835 0.088 Uiso 0.360(3) 1 calc R U P B 2
H71F H 0.127897 0.451677 0.257906 0.088 Uiso 0.360(3) 1 calc R U P B 2
C72A C 0.2985(10) 0.4081(9) 0.2686(3) 0.059(3) Uani 0.360(3) 1 d D U P B 2
H72D H 0.226985 0.343712 0.269883 0.089 Uiso 0.360(3) 1 calc R U P B 2
H72E H 0.336851 0.448985 0.297844 0.089 Uiso 0.360(3) 1 calc R U P B 2
H72F H 0.347012 0.382546 0.257339 0.089 Uiso 0.360(3) 1 calc R U P B 2
C49 C 0.2582(2) 1.0140(2) 0.05117(8) 0.0358(5) Uani 1 1 d . . . . .
C50 C 0.3195(3) 1.0104(2) 0.01591(9) 0.0447(6) Uani 1 1 d . . . . .
H50A H 0.270028 0.945105 -0.005760 0.067 Uiso 1 1 calc R U . . .
H50B H 0.388385 1.005796 0.028849 0.067 Uiso 1 1 calc R U . . .
H50C H 0.339669 1.078130 0.001847 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3319(3) 1.1144(2) 0.08535(10) 0.0499(7) Uani 1 1 d . . . . .
H51A H 0.348432 1.182705 0.071957 0.075 Uiso 1 1 calc R U . . .
H51B H 0.402921 1.112974 0.097630 0.075 Uiso 1 1 calc R U . . .
H51C H 0.292019 1.112508 0.108529 0.075 Uiso 1 1 calc R U . . .
C52 C 0.1469(3) 1.0146(3) 0.03178(11) 0.0535(8) Uani 1 1 d . . . . .
H52A H 0.162264 1.080261 0.016725 0.080 Uiso 1 1 calc R U . . .
H52B H 0.108733 1.016756 0.055111 0.080 Uiso 1 1 calc R U . . .
H52C H 0.098162 0.947064 0.011064 0.080 Uiso 1 1 calc R U . . .
C53 C 0.5207(2) 0.9241(2) 0.12897(8) 0.0334(5) Uani 1 1 d . . . . .
C54 C 0.5907(2) 0.9081(3) 0.09949(9) 0.0469(7) Uani 1 1 d . . . . .
H54A H 0.550945 0.831658 0.084520 0.070 Uiso 1 1 calc R U . . .
H54B H 0.664306 0.921896 0.116970 0.070 Uiso 1 1 calc R U . . .
H54C H 0.602152 0.960417 0.077964 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5830(2) 1.0407(2) 0.15391(9) 0.0420(6) Uani 1 1 d . . . . .
H55A H 0.601033 1.095572 0.133348 0.063 Uiso 1 1 calc R U . . .
H55B H 0.653126 1.050478 0.173047 0.063 Uiso 1 1 calc R U . . .
H55C H 0.534938 1.051347 0.171429 0.063 Uiso 1 1 calc R U . . .
C56 C 0.4919(2) 0.8357(2) 0.15989(9) 0.0412(6) Uani 1 1 d . . . . .
H56A H 0.445665 0.761685 0.143010 0.062 Uiso 1 1 calc R U . . .
H56B H 0.449653 0.848945 0.179567 0.062 Uiso 1 1 calc R U . . .
H56C H 0.561946 0.839697 0.176918 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2412(2) 0.9239(3) 0.18720(8) 0.0419(6) Uani 1 1 d . . . . .
C58 C 0.2893(3) 1.0361(3) 0.21489(10) 0.0603(9) Uani 1 1 d . . . . .
H58A H 0.284435 1.091125 0.196399 0.090 Uiso 1 1 calc R U . . .
H58B H 0.368573 1.060317 0.228878 0.090 Uiso 1 1 calc R U . . .
H58C H 0.245681 1.029243 0.237237 0.090 Uiso 1 1 calc R U . . .
C59 C 0.2463(3) 0.8349(3) 0.21465(10) 0.0563(8) Uani 1 1 d . . . . .
H59A H 0.218988 0.764955 0.195671 0.084 Uiso 1 1 calc R U . . .
H59B H 0.198563 0.823332 0.235782 0.084 Uiso 1 1 calc R U . . .
H59C H 0.324620 0.859288 0.230094 0.084 Uiso 1 1 calc R U . . .
C60 C 0.1198(2) 0.8876(3) 0.16297(10) 0.0480(7) Uani 1 1 d . . . . .
H60A H 0.118681 0.941899 0.143436 0.072 Uiso 1 1 calc R U . . .
H60B H 0.073289 0.883083 0.183961 0.072 Uiso 1 1 calc R U . . .
H60C H 0.089511 0.814357 0.145930 0.072 Uiso 1 1 calc R U . . .
Li1 Li 0.9284(4) 1.0307(5) 0.50549(16) 0.0501(12) 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 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O17 Si5 O18 105.00(9) . . ?
O17 Si5 O19 112.84(9) . . ?
O18 Si5 O19 107.51(9) . . ?
O17 Si5 O20 111.65(9) . . ?
O18 Si5 O20 113.42(9) . . ?
O19 Si5 O20 106.50(9) . . ?
Si5 O17 Ti2 161.75(14) . . ?
Si5 O17 Ti2A 165.94(18) . . ?
C49 O18 Si5 131.43(16) . . ?
C53 O19 Si5 130.37(14) . . ?
C57 O20 Si5 132.73(16) . . ?
Ti1A O25 Li1 156.6(3) . . ?
Ti1 O25 Li1 157.3(2) . . ?
Ti1A O25 Li1 113.9(3) . 2_776 ?
Ti1 O25 Li1 112.60(18) . 2_776 ?
Li1 O25 Li1 82.6(2) . 2_776 ?
Si2A O5 Ti1A 156.5(5) . . ?
Si2 O5 Ti1 163.48(14) . . ?
O5 Si2 O8 112.70(13) . . ?
O5 Si2 O7 112.63(12) . . ?
O8 Si2 O7 106.59(12) . . ?
O5 Si2 O6 104.26(12) . . ?
O8 Si2 O6 113.56(13) . . ?
O7 Si2 O6 107.10(12) . . ?
C13 O6 Si2 130.8(2) . . ?
C17 O7 Si2 131.8(2) . . ?
C21 O8 Si2 132.9(2) . . ?
O6 C13 C16 110.8(3) . . ?
O6 C13 C14 104.5(3) . . ?
C16 C13 C14 110.7(3) . . ?
O6 C13 C15 108.6(3) . . ?
C16 C13 C15 111.3(3) . . ?
C14 C13 C15 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C20 106.0(2) . . ?
O7 C17 C18 109.7(3) . . ?
C20 C17 C18 110.2(3) . . ?
O7 C17 C19 108.0(3) . . ?
C20 C17 C19 109.9(3) . . ?
C18 C17 C19 112.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C23 110.1(3) . . ?
O8 C21 C24 105.6(3) . . ?
C23 C21 C24 112.1(3) . . ?
O8 C21 C22 107.5(3) . . ?
C23 C21 C22 111.2(4) . . ?
C24 C21 C22 110.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7A Si2A O8A 108.4(7) . . ?
O7A Si2A O5 116.9(7) . . ?
O8A Si2A O5 89.0(7) . . ?
O7A Si2A O6A 107.3(6) . . ?
O8A Si2A O6A 110.1(7) . . ?
O5 Si2A O6A 122.8(9) . . ?
C13A O6A Si2A 131.8(9) . . ?
C17A O7A Si2A 134.0(9) . . ?
C21A O8A Si2A 134.2(9) . . ?
O6A C13A C16A 110.9(8) . . ?
O6A C13A C15A 109.2(8) . . ?
C16A C13A C15A 111.6(8) . . ?
O6A C13A C14A 104.6(8) . . ?
C16A C13A C14A 110.1(8) . . ?
C15A C13A C14A 110.2(8) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O7A C17A C20A 107.0(8) . . ?
O7A C17A C18A 109.4(8) . . ?
C20A C17A C18A 110.5(8) . . ?
O7A C17A C19A 108.0(8) . . ?
C20A C17A C19A 109.5(8) . . ?
C18A C17A C19A 112.3(8) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O8A C21A C23A 111.6(8) . . ?
O8A C21A C24A 106.4(8) . . ?
C23A C21A C24A 111.8(9) . . ?
O8A C21A C22A 106.5(9) . . ?
C23A C21A C22A 110.9(8) . . ?
C24A C21A C22A 109.3(9) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O25 Ti1 O5 112.97(11) . . ?
O25 Ti1 O9 109.86(13) . . ?
O5 Ti1 O9 111.70(12) . . ?
O25 Ti1 O1 102.93(13) . . ?
O5 Ti1 O1 110.64(13) . . ?
O9 Ti1 O1 108.33(12) . . ?
O25 Ti1 Li1 36.09(11) . 2_776 ?
O5 Ti1 Li1 133.62(14) . 2_776 ?
O9 Ti1 Li1 112.27(14) . 2_776 ?
O1 Ti1 Li1 67.95(13) . 2_776 ?
O9 Si3 O12 112.47(16) . . ?
O9 Si3 O10 106.67(15) . . ?
O12 Si3 O10 115.03(14) . . ?
O9 Si3 O11 112.48(15) . . ?
O12 Si3 O11 104.29(15) . . ?
O10 Si3 O11 105.82(14) . . ?
Si3 O9 Ti1 153.83(19) . . ?
C25 O10 Si3 132.2(2) . . ?
C29 O11 Si3 131.6(2) . . ?
C33 O12 Si3 132.1(2) . . ?
O10 C25 C26 107.3(3) . . ?
O10 C25 C28 111.6(3) . . ?
C26 C25 C28 111.6(4) . . ?
O10 C25 C27 107.3(3) . . ?
C26 C25 C27 111.2(3) . . ?
C28 C25 C27 107.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C30 109.0(3) . . ?
O11 C29 C31 106.4(3) . . ?
C30 C29 C31 109.3(4) . . ?
O11 C29 C32 110.8(3) . . ?
C30 C29 C32 111.0(4) . . ?
C31 C29 C32 110.2(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C34 104.9(3) . . ?
O12 C33 C36 109.4(3) . . ?
C34 C33 C36 113.3(3) . . ?
O12 C33 C35 106.7(3) . . ?
C34 C33 C35 111.3(3) . . ?
C36 C33 C35 110.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Si1 O2 113.01(15) . . ?
O1 Si1 O4 112.95(14) . . ?
O2 Si1 O4 108.02(14) . . ?
O1 Si1 O3 104.82(14) . . ?
O2 Si1 O3 106.18(15) . . ?
O4 Si1 O3 111.68(14) . . ?
O1 Si1 Li1 70.85(14) . 2_776 ?
O2 Si1 Li1 127.46(16) . 2_776 ?
O4 Si1 Li1 118.33(16) . 2_776 ?
O3 Si1 Li1 34.94(13) . 2_776 ?
Si1 O1 Ti1 146.62(17) . . ?
C1 O2 Si1 131.2(2) . . ?
C5 O3 Si1 129.7(2) . . ?
C5 O3 Li1 114.1(2) . 2_776 ?
Si1 O3 Li1 115.2(2) . 2_776 ?
C9 O4 Si1 133.5(2) . . ?
O2 C1 C2 109.1(3) . . ?
O2 C1 C4 110.2(3) . . ?
C2 C1 C4 110.6(4) . . ?
O2 C1 C3 104.7(3) . . ?
C2 C1 C3 111.2(3) . . ?
C4 C1 C3 110.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 106.2(3) . . ?
O3 C5 C6 105.2(3) . . ?
C8 C5 C6 111.2(3) . . ?
O3 C5 C7 111.8(3) . . ?
C8 C5 C7 111.9(3) . . ?
C6 C5 C7 110.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 105.1(3) . . ?
O4 C9 C11 107.2(3) . . ?
C10 C9 C11 110.4(3) . . ?
O4 C9 C12 111.4(3) . . ?
C10 C9 C12 111.2(3) . . ?
C11 C9 C12 111.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O25 Ti1A O5 114.3(3) . . ?
O25 Ti1A O1A 109.6(5) . . ?
O5 Ti1A O1A 109.7(6) . . ?
O25 Ti1A O9A 110.7(6) . . ?
O5 Ti1A O9A 98.6(4) . . ?
O1A Ti1A O9A 113.7(6) . . ?
O25 Ti1A Li1 35.54(18) . 2_776 ?
O5 Ti1A Li1 133.7(3) . 2_776 ?
O1A Ti1A Li1 74.4(5) . 2_776 ?
O9A Ti1A Li1 122.6(4) . 2_776 ?
O10A Si3A O12A 114.9(6) . . ?
O10A Si3A O11A 107.4(6) . . ?
O12A Si3A O11A 105.9(5) . . ?
O10A Si3A O9A 110.5(6) . . ?
O12A Si3A O9A 107.4(5) . . ?
O11A Si3A O9A 110.8(6) . . ?
Si3A O9A Ti1A 146.2(7) . . ?
C25A O10A Si3A 140.7(8) . . ?
C29A O11A Si3A 134.0(7) . . ?
C33A O12A Si3A 135.3(7) . . ?
O10A C25A C26A 107.6(8) . . ?
O10A C25A C28A 110.8(9) . . ?
C26A C25A C28A 111.4(9) . . ?
O10A C25A C27A 108.4(8) . . ?
C26A C25A C27A 111.1(8) . . ?
C28A C25A C27A 107.7(9) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O11A C29A C30A 109.2(8) . . ?
O11A C29A C31A 108.0(7) . . ?
C30A C29A C31A 109.2(8) . . ?
O11A C29A C32A 108.8(8) . . ?
C30A C29A C32A 110.2(8) . . ?
C31A C29A C32A 111.4(8) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O12A C33A C34A 107.2(7) . . ?
O12A C33A C36A 107.3(8) . . ?
C34A C33A C36A 113.1(8) . . ?
O12A C33A C35A 107.2(8) . . ?
C34A C33A C35A 111.0(9) . . ?
C36A C33A C35A 110.6(8) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O4A Si1A O1A 115.2(6) . . ?
O4A Si1A O2A 108.1(6) . . ?
O1A Si1A O2A 111.3(6) . . ?
O4A Si1A O3A 112.1(6) . . ?
O1A Si1A O3A 104.8(5) . . ?
O2A Si1A O3A 104.9(6) . . ?
Si1A O1A Ti1A 150.5(8) . . ?
C1A O2A Si1A 128.7(8) . . ?
C5A O3A Si1A 128.1(7) . . ?
C5A O3A Li1 115.4(7) . 2_776 ?
Si1A O3A Li1 115.1(5) . 2_776 ?
C9A O4A Si1A 134.7(9) . . ?
O2A C1A C2A 108.6(8) . . ?
O2A C1A C4A 110.1(8) . . ?
C2A C1A C4A 111.0(8) . . ?
O2A C1A C3A 104.7(8) . . ?
C2A C1A C3A 111.3(8) . . ?
C4A C1A C3A 111.0(8) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O3A C5A C6A 105.5(8) . . ?
O3A C5A C8A 106.1(8) . . ?
C6A C5A C8A 112.4(8) . . ?
O3A C5A C7A 111.0(8) . . ?
C6A C5A C7A 109.8(8) . . ?
C8A C5A C7A 111.8(8) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O4A C9A C10A 105.1(7) . . ?
O4A C9A C11A 106.7(8) . . ?
C10A C9A C11A 110.8(8) . . ?
O4A C9A C12A 111.2(8) . . ?
C10A C9A C12A 111.3(8) . . ?
C11A C9A C12A 111.5(8) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O26 Li2 O26 90.4(3) 2_565 . ?
O26 Li2 O14 146.8(4) 2_565 . ?
O26 Li2 O14 120.6(3) . . ?
O26 Li2 Li2 49.2(2) 2_565 2_565 ?
O26 Li2 Li2 41.2(2) . 2_565 ?
O14 Li2 Li2 159.4(6) . 2_565 ?
O26 Li2 Ti2 119.4(3) 2_565 . ?
O26 Li2 Ti2 30.30(14) . . ?
O14 Li2 Ti2 90.3(2) . . ?
Li2 Li2 Ti2 70.7(3) 2_565 . ?
O26 Li2 Si4 175.4(4) 2_565 . ?
O26 Li2 Si4 94.1(2) . . ?
O14 Li2 Si4 28.66(12) . . ?
Li2 Li2 Si4 135.3(4) 2_565 . ?
Ti2 Li2 Si4 64.93(13) . . ?
O26 Li2 Ti2 14.76(19) 2_565 2_565 ?
O26 Li2 Ti2 103.1(2) . 2_565 ?
O14 Li2 Ti2 136.1(3) . 2_565 ?
Li2 Li2 Ti2 62.2(3) 2_565 2_565 ?
Ti2 Li2 Ti2 132.9(2) . 2_565 ?
Si4 Li2 Ti2 161.5(3) . 2_565 ?
Li2 O26 Ti2 150.8(4) 2_565 . ?
Li2 O26 Li2 89.6(3) 2_565 . ?
Ti2 O26 Li2 115.2(2) . . ?
Si4 O13 Ti2 147.6(3) . . ?
O13 Si4 O15 113.7(3) . . ?
O13 Si4 O16 112.2(3) . . ?
O15 Si4 O16 107.8(2) . . ?
O13 Si4 O14 105.5(2) . . ?
O15 Si4 O14 111.4(3) . . ?
O16 Si4 O14 106.0(2) . . ?
O13 Si4 Li2 73.32(18) . . ?
O15 Si4 Li2 114.2(3) . . ?
O16 Si4 Li2 130.7(3) . . ?
O14 Si4 Li2 34.60(15) . . ?
C37 O14 Si4 126.9(3) . . ?
C37 O14 Li2 116.3(3) . . ?
Si4 O14 Li2 116.7(2) . . ?
C41 O15 Si4 132.4(3) . . ?
C45 O16 Si4 133.3(4) . . ?
O14 C37 C40 110.8(4) . . ?
O14 C37 C39 106.4(4) . . ?
C40 C37 C39 111.7(4) . . ?
O14 C37 C38 107.4(4) . . ?
C40 C37 C38 110.0(4) . . ?
C39 C37 C38 110.4(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 C44 105.4(4) . . ?
O15 C41 C42 111.4(4) . . ?
C44 C41 C42 112.9(5) . . ?
O15 C41 C43 106.8(4) . . ?
C44 C41 C43 109.8(4) . . ?
C42 C41 C43 110.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 C48 109.6(4) . . ?
O16 C45 C47 105.6(4) . . ?
C48 C45 C47 110.8(5) . . ?
O16 C45 C46 110.5(4) . . ?
C48 C45 C46 110.0(5) . . ?
C47 C45 C46 110.3(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O21 Si6 O23 112.6(2) . . ?
O21 Si6 O24 106.4(2) . . ?
O23 Si6 O24 112.6(2) . . ?
O21 Si6 O22 111.7(3) . . ?
O23 Si6 O22 107.1(2) . . ?
O24 Si6 O22 106.3(2) . . ?
O26 Ti2 O17 114.45(18) . . ?
O26 Ti2 O21 107.4(2) . . ?
O17 Ti2 O21 111.86(16) . . ?
O26 Ti2 O13 103.48(18) . . ?
O17 Ti2 O13 107.8(2) . . ?
O21 Ti2 O13 111.6(2) . . ?
O26 Ti2 Li2 34.54(14) . . ?
O17 Ti2 Li2 137.3(2) . . ?
O21 Ti2 Li2 107.3(2) . . ?
O13 Ti2 Li2 71.55(16) . . ?
O26 Ti2 Li2 14.43(19) . 2_565 ?
O17 Ti2 Li2 109.95(18) . 2_565 ?
O21 Ti2 Li2 97.9(2) . 2_565 ?
O13 Ti2 Li2 117.6(2) . 2_565 ?
Li2 Ti2 Li2 47.1(2) . 2_565 ?
Si6 O21 Ti2 155.0(3) . . ?
C61 O22 Si6 134.3(4) . . ?
C69 O24 Si6 132.3(3) . . ?
O22 C61 C64 111.6(4) . . ?
O22 C61 C62 104.6(4) . . ?
C64 C61 C62 110.8(4) . . ?
O22 C61 C63 110.5(4) . . ?
C64 C61 C63 109.6(4) . . ?
C62 C61 C63 109.6(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 O23 Si6 131.3(3) . . ?
O23 C65 C66 108.3(4) . . ?
O23 C65 C67 110.8(4) . . ?
C66 C65 C67 112.5(5) . . ?
O23 C65 C68 104.7(4) . . ?
C66 C65 C68 110.2(5) . . ?
C67 C65 C68 110.1(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O24 C69 C72 109.4(4) . . ?
O24 C69 C70 109.6(4) . . ?
C72 C69 C70 111.5(4) . . ?
O24 C69 C71 106.2(4) . . ?
C72 C69 C71 110.2(4) . . ?
C70 C69 C71 109.8(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O26A Li2A O14A 121.9(4) . . ?
O26A Li2A Ti2A 30.47(18) . . ?
O14A Li2A Ti2A 91.5(3) . . ?
O26A Li2A Ti2A 126.1(4) 2_565 . ?
Li2A Li2A Ti2A 84.6(3) 2_565 . ?
O26A Li2A Si4A 95.5(3) . . ?
O14A Li2A Si4A 28.63(16) . . ?
O26A Li2A Si4A 138.6(5) 2_565 . ?
Li2A Li2A Si4A 135.5(5) 2_565 . ?
Ti2A Li2A Si4A 65.28(17) . . ?
Ti2A O26A Li2A 115.2(3) . . ?
Si4A O13A Ti2A 145.9(4) . . ?
O13A Si4A O15A 112.5(4) . . ?
O13A Si4A O16A 113.1(4) . . ?
O15A Si4A O16A 107.6(4) . . ?
O13A Si4A O14A 106.2(3) . . ?
O15A Si4A O14A 110.6(4) . . ?
O16A Si4A O14A 106.7(4) . . ?
O13A Si4A Li2A 72.7(2) . . ?
O15A Si4A Li2A 116.5(4) . . ?
O16A Si4A Li2A 129.0(4) . . ?
O14A Si4A Li2A 34.6(2) . . ?
C37A O14A Si4A 127.8(4) . . ?
C37A O14A Li2A 115.1(4) . . ?
Si4A O14A Li2A 116.8(3) . . ?
C41A O15A Si4A 136.2(6) . . ?
C45A O16A Si4A 134.7(6) . . ?
O14A C37A C40A 111.3(5) . . ?
O14A C37A C39A 106.0(5) . . ?
C40A C37A C39A 110.9(6) . . ?
O14A C37A C38A 107.2(6) . . ?
C40A C37A C38A 111.0(6) . . ?
C39A C37A C38A 110.2(6) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
O15A C41A C44A 106.7(6) . . ?
O15A C41A C42A 112.2(6) . . ?
C44A C41A C42A 112.3(7) . . ?
O15A C41A C43A 106.2(6) . . ?
C44A C41A C43A 109.0(6) . . ?
C42A C41A C43A 110.1(6) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
O16A C45A C48A 109.3(6) . . ?
O16A C45A C47A 105.7(6) . . ?
C48A C45A C47A 110.6(7) . . ?
O16A C45A C46A 111.0(6) . . ?
C48A C45A C46A 110.1(7) . . ?
C47A C45A C46A 110.1(7) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
O24A Si6A O23A 109.2(4) . . ?
O24A Si6A O21A 111.6(4) . . ?
O23A Si6A O21A 110.8(4) . . ?
O24A Si6A O22A 112.7(4) . . ?
O23A Si6A O22A 106.4(4) . . ?
O21A Si6A O22A 106.0(4) . . ?
O26A Ti2A O17 111.3(3) . . ?
O26A Ti2A O21A 109.4(3) . . ?
O17 Ti2A O21A 109.1(2) . . ?
O26A Ti2A O13A 104.9(2) . . ?
O17 Ti2A O13A 112.4(4) . . ?
O21A Ti2A O13A 109.8(3) . . ?
O26A Ti2A Li2A 34.34(18) . . ?
O17 Ti2A Li2A 133.5(3) . . ?
O21A Ti2A Li2A 112.5(3) . . ?
O13A Ti2A Li2A 71.8(2) . . ?
Si6A O21A Ti2A 143.5(3) . . ?
C61A O22A Si6A 130.9(6) . . ?
C69A O24A Si6A 136.2(5) . . ?
O22A C61A C62A 104.6(6) . . ?
O22A C61A C64A 109.3(6) . . ?
C62A C61A C64A 111.9(7) . . ?
O22A C61A C63A 110.2(6) . . ?
C62A C61A C63A 110.9(6) . . ?
C64A C61A C63A 110.0(6) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C65A O23A Si6A 130.6(5) . . ?
O23A C65A C66A 107.0(6) . . ?
O23A C65A C67A 110.6(6) . . ?
C66A C65A C67A 112.6(7) . . ?
O23A C65A C68A 105.5(6) . . ?
C66A C65A C68A 110.8(6) . . ?
C67A C65A C68A 110.2(6) . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
O24A C69A C71A 109.1(6) . . ?
O24A C69A C70A 109.6(6) . . ?
C71A C69A C70A 110.5(7) . . ?
O24A C69A C72A 105.8(7) . . ?
C71A C69A C72A 110.6(6) . . ?
C70A C69A C72A 111.0(7) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71D 109.5 . . ?
C69A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C69A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C72A H72D 109.5 . . ?
C69A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C69A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O18 C49 C50 108.6(2) . . ?
O18 C49 C51 110.9(2) . . ?
C50 C49 C51 111.1(2) . . ?
O18 C49 C52 105.0(2) . . ?
C50 C49 C52 110.9(2) . . ?
C51 C49 C52 110.2(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O19 C53 C54 105.8(2) . . ?
O19 C53 C55 108.5(2) . . ?
C54 C53 C55 110.4(2) . . ?
O19 C53 C56 110.50(19) . . ?
C54 C53 C56 110.3(2) . . ?
C55 C53 C56 111.2(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O20 C57 C58 105.4(2) . . ?
O20 C57 C60 110.6(2) . . ?
C58 C57 C60 110.5(2) . . ?
O20 C57 C59 108.4(2) . . ?
C58 C57 C59 111.5(3) . . ?
C60 C57 C59 110.3(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 Li1 O3 137.7(3) . 2_776 ?
O25 Li1 O25 97.4(2) . 2_776 ?
O3 Li1 O25 124.5(3) 2_776 2_776 ?
O25 Li1 O3A 144.2(4) . 2_776 ?
O3 Li1 O3A 6.7(3) 2_776 2_776 ?
O25 Li1 O3A 117.9(4) 2_776 2_776 ?
O25 Li1 Li1 49.99(19) . 2_776 ?
O3 Li1 Li1 170.6(4) 2_776 2_776 ?
O25 Li1 Li1 47.37(17) 2_776 2_776 ?
O3A Li1 Li1 164.3(4) 2_776 2_776 ?
O25 Li1 Si1 154.0(3) . 2_776 ?
O3 Li1 Si1 29.88(11) 2_776 2_776 ?
O25 Li1 Si1 98.0(2) 2_776 2_776 ?
Li1 Li1 Si1 140.7(3) 2_776 2_776 ?
O25 Li1 Ti1 126.9(2) . 2_776 ?
O3 Li1 Ti1 93.7(2) 2_776 2_776 ?
O25 Li1 Ti1 31.31(10) 2_776 2_776 ?
Li1 Li1 Ti1 77.6(2) 2_776 2_776 ?
Si1 Li1 Ti1 66.71(11) 2_776 2_776 ?
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
Si5 O17 1.6064(17) . ?
Si5 O18 1.6218(17) . ?
Si5 O19 1.6223(17) . ?
Si5 O20 1.6229(17) . ?
O17 Ti2 1.826(3) . ?
O17 Ti2A 1.829(4) . ?
O18 C49 1.443(3) . ?
O19 C53 1.443(3) . ?
O20 C57 1.438(3) . ?
O25 Ti1A 1.693(5) . ?
O25 Ti1 1.705(2) . ?
O25 Li1 1.857(5) . ?
O25 Li1 1.933(5) 2_776 ?
O5 Si2 1.602(2) . ?
O5 Si2A 1.619(8) . ?
O5 Ti1A 1.803(5) . ?
O5 Ti1 1.817(2) . ?
Si2 O8 1.616(2) . ?
Si2 O7 1.621(2) . ?
Si2 O6 1.622(2) . ?
O6 C13 1.441(3) . ?
O7 C17 1.445(3) . ?
O8 C21 1.437(4) . ?
C13 C16 1.515(5) . ?
C13 C14 1.523(4) . ?
C13 C15 1.527(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.511(4) . ?
C17 C18 1.514(5) . ?
C17 C19 1.519(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.505(5) . ?
C21 C24 1.507(5) . ?
C21 C22 1.526(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si2A O7A 1.607(8) . ?
Si2A O8A 1.618(8) . ?
Si2A O6A 1.634(8) . ?
O6A C13A 1.432(8) . ?
O7A C17A 1.443(9) . ?
O8A C21A 1.431(9) . ?
C13A C16A 1.516(9) . ?
C13A C15A 1.527(10) . ?
C13A C14A 1.528(9) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C20A 1.509(10) . ?
C17A C18A 1.515(10) . ?
C17A C19A 1.520(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C23A 1.504(10) . ?
C21A C24A 1.507(10) . ?
C21A C22A 1.536(10) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
Ti1 O9 1.847(2) . ?
Ti1 O1 1.862(2) . ?
Ti1 Li1 3.029(5) 2_776 ?
Si3 O9 1.594(2) . ?
Si3 O12 1.613(3) . ?
Si3 O10 1.623(2) . ?
Si3 O11 1.645(3) . ?
O10 C25 1.432(4) . ?
O11 C29 1.426(4) . ?
O12 C33 1.452(4) . ?
C25 C26 1.500(5) . ?
C25 C28 1.506(5) . ?
C25 C27 1.522(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(6) . ?
C29 C31 1.528(5) . ?
C29 C32 1.529(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.499(5) . ?
C33 C36 1.504(5) . ?
C33 C35 1.519(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si1 O1 1.598(2) . ?
Si1 O2 1.606(3) . ?
Si1 O4 1.610(2) . ?
Si1 O3 1.652(3) . ?
Si1 Li1 3.000(5) 2_776 ?
O2 C1 1.449(4) . ?
O3 C5 1.478(3) . ?
O3 Li1 1.899(6) 2_776 ?
O4 C9 1.451(3) . ?
C1 C2 1.521(5) . ?
C1 C4 1.524(6) . ?
C1 C3 1.523(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.511(5) . ?
C5 C6 1.514(5) . ?
C5 C7 1.515(5) . ?
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 C10 1.520(4) . ?
C9 C11 1.522(5) . ?
C9 C12 1.523(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Ti1A O1A 1.823(8) . ?
Ti1A O9A 1.836(7) . ?
Ti1A Li1 3.041(7) 2_776 ?
Si3A O10A 1.578(7) . ?
Si3A O12A 1.610(7) . ?
Si3A O11A 1.628(8) . ?
Si3A O9A 1.628(7) . ?
O10A C25A 1.413(8) . ?
O11A C29A 1.424(9) . ?
O12A C33A 1.437(9) . ?
C25A C26A 1.503(11) . ?
C25A C28A 1.512(9) . ?
C25A C27A 1.526(12) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.524(10) . ?
C29A C31A 1.528(10) . ?
C29A C32A 1.532(9) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C34A 1.497(10) . ?
C33A C36A 1.514(9) . ?
C33A C35A 1.520(10) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Si1A O4A 1.594(7) . ?
Si1A O1A 1.596(7) . ?
Si1A O2A 1.622(7) . ?
Si1A O3A 1.655(7) . ?
O2A C1A 1.451(9) . ?
O3A C5A 1.485(8) . ?
O3A Li1 2.187(12) 2_776 ?
O4A C9A 1.453(8) . ?
C1A C2A 1.520(10) . ?
C1A C4A 1.523(10) . ?
C1A C3A 1.523(9) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.503(10) . ?
C5A C8A 1.505(10) . ?
C5A C7A 1.523(10) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C10A 1.518(9) . ?
C9A C11A 1.519(9) . ?
C9A C12A 1.523(9) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
Li2 O26 1.676(7) 2_565 ?
Li2 O26 1.926(6) . ?
Li2 O14 1.965(6) . ?
Li2 Li2 2.544(12) 2_565 ?
Li2 Ti2 3.075(7) . ?
Li2 Si4 3.090(6) . ?
Li2 Ti2 3.281(7) 2_565 ?
O26 Ti2 1.714(4) . ?
O13 Si4 1.599(3) . ?
O13 Ti2 1.847(4) . ?
Si4 O15 1.613(3) . ?
Si4 O16 1.619(4) . ?
Si4 O14 1.659(3) . ?
O14 C37 1.478(4) . ?
O15 C41 1.466(4) . ?
O16 C45 1.442(4) . ?
C37 C40 1.517(6) . ?
C37 C39 1.513(5) . ?
C37 C38 1.532(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.511(6) . ?
C41 C42 1.525(6) . ?
C41 C43 1.529(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.498(6) . ?
C45 C47 1.516(6) . ?
C45 C46 1.518(6) . ?
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 . ?
Si6 O21 1.582(4) . ?
Si6 O23 1.607(4) . ?
Si6 O24 1.621(4) . ?
Si6 O22 1.627(4) . ?
Ti2 O21 1.827(3) . ?
O22 C61 1.425(5) . ?
O24 C69 1.432(5) . ?
C61 C64 1.508(6) . ?
C61 C62 1.518(6) . ?
C61 C63 1.539(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O23 C65 1.456(5) . ?
C65 C66 1.514(7) . ?
C65 C67 1.520(6) . ?
C65 C68 1.537(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.511(7) . ?
C69 C70 1.517(6) . ?
C69 C71 1.518(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Li2A O26A 1.894(8) . ?
Li2A O14A 1.962(7) . ?
Li2A O26A 2.340(12) 2_565 ?
Li2A Li2A 2.718(18) 2_565 ?
Li2A Ti2A 3.038(8) . ?
Li2A Si4A 3.086(7) . ?
O26A Ti2A 1.703(5) . ?
O13A Si4A 1.601(5) . ?
O13A Ti2A 1.853(5) . ?
Si4A O15A 1.610(5) . ?
Si4A O16A 1.618(5) . ?
Si4A O14A 1.656(5) . ?
O14A C37A 1.480(6) . ?
O15A C41A 1.449(6) . ?
O16A C45A 1.435(7) . ?
C37A C40A 1.514(7) . ?
C37A C39A 1.522(7) . ?
C37A C38A 1.528(7) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C44A 1.517(8) . ?
C41A C42A 1.524(8) . ?
C41A C43A 1.537(7) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C48A 1.499(8) . ?
C45A C47A 1.517(8) . ?
C45A C46A 1.519(8) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
Si6A O24A 1.584(6) . ?
Si6A O23A 1.612(6) . ?
Si6A O21A 1.613(6) . ?
Si6A O22A 1.631(6) . ?
Ti2A O21A 1.836(5) . ?
O22A C61A 1.440(7) . ?
O24A C69A 1.435(7) . ?
C61A C62A 1.506(8) . ?
C61A C64A 1.509(8) . ?
C61A C63A 1.533(8) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
O23A C65A 1.452(7) . ?
C65A C66A 1.509(9) . ?
C65A C67A 1.522(8) . ?
C65A C68A 1.534(8) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A C71A 1.503(9) . ?
C69A C70A 1.515(8) . ?
C69A C72A 1.518(9) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C49 C50 1.515(4) . ?
C49 C51 1.518(4) . ?
C49 C52 1.528(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.519(4) . ?
C53 C55 1.519(4) . ?
C53 C56 1.529(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.522(4) . ?
C57 C60 1.526(4) . ?
C57 C59 1.529(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Li1 Li1 2.503(10) 2_776 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O18 Si5 O17 Ti2 1.0(5) . . . . ?
O19 Si5 O17 Ti2 -115.8(5) . . . . ?
O20 Si5 O17 Ti2 124.2(5) . . . . ?
O18 Si5 O17 Ti2A -35.9(7) . . . . ?
O19 Si5 O17 Ti2A -152.7(7) . . . . ?
O20 Si5 O17 Ti2A 87.4(7) . . . . ?
O17 Si5 O18 C49 -167.6(2) . . . . ?
O19 Si5 O18 C49 -47.2(2) . . . . ?
O20 Si5 O18 C49 70.2(2) . . . . ?
O17 Si5 O19 C53 -80.6(2) . . . . ?
O18 Si5 O19 C53 164.07(19) . . . . ?
O20 Si5 O19 C53 42.2(2) . . . . ?
O17 Si5 O20 C57 -38.8(3) . . . . ?
O18 Si5 O20 C57 79.6(2) . . . . ?
O19 Si5 O20 C57 -162.4(2) . . . . ?
Ti1 O5 Si2 O8 98.8(5) . . . . ?
Ti1 O5 Si2 O7 -140.5(5) . . . . ?
Ti1 O5 Si2 O6 -24.8(5) . . . . ?
O5 Si2 O6 C13 -163.8(3) . . . . ?
O8 Si2 O6 C13 73.2(3) . . . . ?
O7 Si2 O6 C13 -44.2(3) . . . . ?
O5 Si2 O7 C17 -86.6(3) . . . . ?
O8 Si2 O7 C17 37.5(3) . . . . ?
O6 Si2 O7 C17 159.4(2) . . . . ?
O5 Si2 O8 C21 -39.2(3) . . . . ?
O7 Si2 O8 C21 -163.2(3) . . . . ?
O6 Si2 O8 C21 79.1(3) . . . . ?
Si2 O6 C13 C16 -41.1(4) . . . . ?
Si2 O6 C13 C14 -160.3(3) . . . . ?
Si2 O6 C13 C15 81.4(4) . . . . ?
Si2 O7 C17 C20 164.2(2) . . . . ?
Si2 O7 C17 C18 45.1(4) . . . . ?
Si2 O7 C17 C19 -78.1(4) . . . . ?
Si2 O8 C21 C23 -39.5(5) . . . . ?
Si2 O8 C21 C24 -160.7(3) . . . . ?
Si2 O8 C21 C22 81.8(4) . . . . ?
Ti1A O5 Si2A O7A -178.4(9) . . . . ?
Ti1A O5 Si2A O8A 71.4(12) . . . . ?
Ti1A O5 Si2A O6A -42.1(15) . . . . ?
O7A Si2A O6A C13A 34.2(19) . . . . ?
O8A Si2A O6A C13A 151.9(16) . . . . ?
O5 Si2A O6A C13A -105.7(16) . . . . ?
O8A Si2A O7A C17A 80.4(15) . . . . ?
O5 Si2A O7A C17A -18.2(17) . . . . ?
O6A Si2A O7A C17A -160.8(14) . . . . ?
O7A Si2A O8A C21A 78.2(15) . . . . ?
O5 Si2A O8A C21A -163.7(14) . . . . ?
O6A Si2A O8A C21A -38.9(16) . . . . ?
Si2A O6A C13A C16A -82(2) . . . . ?
Si2A O6A C13A C15A 41(2) . . . . ?
Si2A O6A C13A C14A 159(2) . . . . ?
Si2A O7A C17A C20A 73.2(17) . . . . ?
Si2A O7A C17A C18A -46.6(18) . . . . ?
Si2A O7A C17A C19A -169.0(15) . . . . ?
Si2A O8A C21A C23A 74.8(17) . . . . ?
Si2A O8A C21A C24A -47.3(17) . . . . ?
Si2A O8A C21A C22A -163.9(15) . . . . ?
Li1 O25 Ti1 O5 -4.3(6) . . . . ?
Li1 O25 Ti1 O5 -133.7(2) 2_776 . . . ?
Li1 O25 Ti1 O9 -129.7(5) . . . . ?
Li1 O25 Ti1 O9 100.9(2) 2_776 . . . ?
Li1 O25 Ti1 O1 115.1(5) . . . . ?
Li1 O25 Ti1 O1 -14.3(2) 2_776 . . . ?
Li1 O25 Ti1 Li1 129.4(5) . . . 2_776 ?
Si2 O5 Ti1 O25 88.9(5) . . . . ?
Si2 O5 Ti1 O9 -146.7(5) . . . . ?
Si2 O5 Ti1 O1 -25.9(5) . . . . ?
Si2 O5 Ti1 Li1 52.8(6) . . . 2_776 ?
O12 Si3 O9 Ti1 -120.6(4) . . . . ?
O10 Si3 O9 Ti1 6.4(5) . . . . ?
O11 Si3 O9 Ti1 122.0(4) . . . . ?
O25 Ti1 O9 Si3 51.1(4) . . . . ?
O5 Ti1 O9 Si3 -75.1(4) . . . . ?
O1 Ti1 O9 Si3 162.8(4) . . . . ?
Li1 Ti1 O9 Si3 89.8(4) 2_776 . . . ?
O9 Si3 O10 C25 165.5(3) . . . . ?
O12 Si3 O10 C25 -69.0(3) . . . . ?
O11 Si3 O10 C25 45.6(3) . . . . ?
O9 Si3 O11 C29 76.2(3) . . . . ?
O12 Si3 O11 C29 -46.0(3) . . . . ?
O10 Si3 O11 C29 -167.7(3) . . . . ?
O9 Si3 O12 C33 43.1(3) . . . . ?
O10 Si3 O12 C33 -79.3(3) . . . . ?
O11 Si3 O12 C33 165.3(3) . . . . ?
Si3 O10 C25 C26 156.6(3) . . . . ?
Si3 O10 C25 C28 34.1(5) . . . . ?
Si3 O10 C25 C27 -83.8(4) . . . . ?
Si3 O11 C29 C30 84.5(4) . . . . ?
Si3 O11 C29 C31 -157.8(3) . . . . ?
Si3 O11 C29 C32 -38.0(4) . . . . ?
Si3 O12 C33 C34 158.4(3) . . . . ?
Si3 O12 C33 C36 36.6(4) . . . . ?
Si3 O12 C33 C35 -83.4(4) . . . . ?
O2 Si1 O1 Ti1 86.0(3) . . . . ?
O4 Si1 O1 Ti1 -151.0(3) . . . . ?
O3 Si1 O1 Ti1 -29.2(4) . . . . ?
Li1 Si1 O1 Ti1 -37.5(3) 2_776 . . . ?
O25 Ti1 O1 Si1 47.0(4) . . . . ?
O5 Ti1 O1 Si1 167.9(3) . . . . ?
O9 Ti1 O1 Si1 -69.3(3) . . . . ?
Li1 Ti1 O1 Si1 37.9(3) 2_776 . . . ?
O1 Si1 O2 C1 76.2(4) . . . . ?
O4 Si1 O2 C1 -49.5(4) . . . . ?
O3 Si1 O2 C1 -169.4(3) . . . . ?
Li1 Si1 O2 C1 159.1(3) 2_776 . . . ?
O1 Si1 O3 C5 178.3(3) . . . . ?
O2 Si1 O3 C5 58.4(3) . . . . ?
O4 Si1 O3 C5 -59.1(3) . . . . ?
Li1 Si1 O3 C5 -167.9(5) 2_776 . . . ?
O1 Si1 O3 Li1 -13.8(3) . . . 2_776 ?
O2 Si1 O3 Li1 -133.7(3) . . . 2_776 ?
O4 Si1 O3 Li1 108.8(3) . . . 2_776 ?
O1 Si1 O4 C9 35.7(4) . . . . ?
O2 Si1 O4 C9 161.4(3) . . . . ?
O3 Si1 O4 C9 -82.2(4) . . . . ?
Li1 Si1 O4 C9 -44.2(4) 2_776 . . . ?
Si1 O2 C1 C2 80.5(5) . . . . ?
Si1 O2 C1 C4 -41.1(5) . . . . ?
Si1 O2 C1 C3 -160.4(3) . . . . ?
Si1 O3 C5 C8 100.1(4) . . . . ?
Li1 O3 C5 C8 -67.9(4) 2_776 . . . ?
Si1 O3 C5 C6 -141.9(3) . . . . ?
Li1 O3 C5 C6 50.1(4) 2_776 . . . ?
Si1 O3 C5 C7 -22.2(5) . . . . ?
Li1 O3 C5 C7 169.8(4) 2_776 . . . ?
Si1 O4 C9 C10 146.1(3) . . . . ?
Si1 O4 C9 C11 -96.5(4) . . . . ?
Si1 O4 C9 C12 25.5(5) . . . . ?
Li1 O25 Ti1A O5 -0.2(13) . . . . ?
Li1 O25 Ti1A O5 -132.2(4) 2_776 . . . ?
Li1 O25 Ti1A O1A 123.3(8) . . . . ?
Li1 O25 Ti1A O1A -8.7(7) 2_776 . . . ?
Li1 O25 Ti1A O9A -110.5(9) . . . . ?
Li1 O25 Ti1A O9A 117.5(5) 2_776 . . . ?
Li1 O25 Ti1A Li1 132.0(9) . . . 2_776 ?
Si2A O5 Ti1A O25 109.2(11) . . . . ?
Si2A O5 Ti1A O1A -14.3(13) . . . . ?
Si2A O5 Ti1A O9A -133.4(12) . . . . ?
Si2A O5 Ti1A Li1 72.7(12) . . . 2_776 ?
O10A Si3A O9A Ti1A 135.0(14) . . . . ?
O12A Si3A O9A Ti1A 9.0(17) . . . . ?
O11A Si3A O9A Ti1A -106.2(15) . . . . ?
O25 Ti1A O9A Si3A -54.3(16) . . . . ?
O5 Ti1A O9A Si3A -174.5(14) . . . . ?
O1A Ti1A O9A Si3A 69.5(17) . . . . ?
Li1 Ti1A O9A Si3A -16.6(18) 2_776 . . . ?
O12A Si3A O10A C25A 70.2(15) . . . . ?
O11A Si3A O10A C25A -172.4(13) . . . . ?
O9A Si3A O10A C25A -51.5(16) . . . . ?
O10A Si3A O11A C29A 44.4(13) . . . . ?
O12A Si3A O11A C29A 167.6(11) . . . . ?
O9A Si3A O11A C29A -76.3(13) . . . . ?
O10A Si3A O12A C33A 77.4(13) . . . . ?
O11A Si3A O12A C33A -40.9(13) . . . . ?
O9A Si3A O12A C33A -159.3(12) . . . . ?
Si3A O10A C25A C26A 80.6(16) . . . . ?
Si3A O10A C25A C28A -157.5(13) . . . . ?
Si3A O10A C25A C27A -39.6(17) . . . . ?
Si3A O11A C29A C30A -82.1(15) . . . . ?
Si3A O11A C29A C31A 36.5(15) . . . . ?
Si3A O11A C29A C32A 157.6(12) . . . . ?
Si3A O12A C33A C34A -30.4(15) . . . . ?
Si3A O12A C33A C36A -152.2(12) . . . . ?
Si3A O12A C33A C35A 88.9(14) . . . . ?
O4A Si1A O1A Ti1A -127.6(19) . . . . ?
O2A Si1A O1A Ti1A 109(2) . . . . ?
O3A Si1A O1A Ti1A -4(2) . . . . ?
O25 Ti1A O1A Si1A 24(2) . . . . ?
O5 Ti1A O1A Si1A 150.6(18) . . . . ?
O9A Ti1A O1A Si1A -100(2) . . . . ?
Li1 Ti1A O1A Si1A 19.1(19) 2_776 . . . ?
O4A Si1A O2A C1A -56.4(14) . . . . ?
O1A Si1A O2A C1A 71.1(13) . . . . ?
O3A Si1A O2A C1A -176.1(12) . . . . ?
O4A Si1A O3A C5A -62.8(14) . . . . ?
O1A Si1A O3A C5A 171.6(12) . . . . ?
O2A Si1A O3A C5A 54.3(14) . . . . ?
O4A Si1A O3A Li1 103.2(9) . . . 2_776 ?
O1A Si1A O3A Li1 -22.5(10) . . . 2_776 ?
O2A Si1A O3A Li1 -139.8(8) . . . 2_776 ?
O1A Si1A O4A C9A 49.8(19) . . . . ?
O2A Si1A O4A C9A 174.9(16) . . . . ?
O3A Si1A O4A C9A -70.0(18) . . . . ?
Si1A O2A C1A C2A 83.5(15) . . . . ?
Si1A O2A C1A C4A -38.3(16) . . . . ?
Si1A O2A C1A C3A -157.6(14) . . . . ?
Si1A O3A C5A C6A -134.4(14) . . . . ?
Li1 O3A C5A C6A 59.7(13) 2_776 . . . ?
Si1A O3A C5A C8A 106.1(14) . . . . ?
Li1 O3A C5A C8A -59.8(13) 2_776 . . . ?
Si1A O3A C5A C7A -15.6(16) . . . . ?
Li1 O3A C5A C7A 178.6(12) 2_776 . . . ?
Si1A O4A C9A C10A 141.3(17) . . . . ?
Si1A O4A C9A C11A -101.1(17) . . . . ?
Si1A O4A C9A C12A 20.7(19) . . . . ?
Ti2 O13 Si4 O15 -131.2(7) . . . . ?
Ti2 O13 Si4 O16 106.1(7) . . . . ?
Ti2 O13 Si4 O14 -8.8(8) . . . . ?
Ti2 O13 Si4 Li2 -21.6(7) . . . . ?
O13 Si4 O14 C37 154.3(5) . . . . ?
O15 Si4 O14 C37 -81.8(5) . . . . ?
O16 Si4 O14 C37 35.2(6) . . . . ?
Li2 Si4 O14 C37 176.4(8) . . . . ?
O13 Si4 O14 Li2 -22.1(5) . . . . ?
O15 Si4 O14 Li2 101.8(4) . . . . ?
O16 Si4 O14 Li2 -141.2(4) . . . . ?
O13 Si4 O15 C41 55.8(6) . . . . ?
O16 Si4 O15 C41 -179.1(5) . . . . ?
O14 Si4 O15 C41 -63.3(6) . . . . ?
Li2 Si4 O15 C41 -25.8(6) . . . . ?
O13 Si4 O16 C45 56.5(6) . . . . ?
O15 Si4 O16 C45 -69.4(7) . . . . ?
O14 Si4 O16 C45 171.2(6) . . . . ?
Li2 Si4 O16 C45 143.2(6) . . . . ?
Si4 O14 C37 C40 42.1(7) . . . . ?
Li2 O14 C37 C40 -141.5(6) . . . . ?
Si4 O14 C37 C39 163.7(6) . . . . ?
Li2 O14 C37 C39 -19.9(7) . . . . ?
Si4 O14 C37 C38 -78.1(7) . . . . ?
Li2 O14 C37 C38 98.3(6) . . . . ?
Si4 O15 C41 C44 -119.6(6) . . . . ?
Si4 O15 C41 C42 3.2(8) . . . . ?
Si4 O15 C41 C43 123.6(6) . . . . ?
Si4 O16 C45 C48 56.1(7) . . . . ?
Si4 O16 C45 C47 175.4(7) . . . . ?
Si4 O16 C45 C46 -65.3(8) . . . . ?
Li2 O26 Ti2 O17 74.8(9) 2_565 . . . ?
Li2 O26 Ti2 O17 -139.7(4) . . . . ?
Li2 O26 Ti2 O21 -50.1(9) 2_565 . . . ?
Li2 O26 Ti2 O21 95.5(4) . . . . ?
Li2 O26 Ti2 O13 -168.3(8) 2_565 . . . ?
Li2 O26 Ti2 O13 -22.7(4) . . . . ?
Li2 O26 Ti2 Li2 -145.5(8) 2_565 . . . ?
Li2 O26 Ti2 Li2 145.5(8) . . . 2_565 ?
Si5 O17 Ti2 O26 42.8(6) . . . . ?
Si5 O17 Ti2 O21 165.2(4) . . . . ?
Si5 O17 Ti2 O13 -71.7(5) . . . . ?
Si5 O17 Ti2 Li2 10.1(6) . . . . ?
Si5 O17 Ti2 Li2 57.6(5) . . . 2_565 ?
Si4 O13 Ti2 O26 35.3(8) . . . . ?
Si4 O13 Ti2 O17 156.9(7) . . . . ?
Si4 O13 Ti2 O21 -79.9(7) . . . . ?
Si4 O13 Ti2 Li2 22.0(7) . . . . ?
Si4 O13 Ti2 Li2 32.1(8) . . . 2_565 ?
O23 Si6 O21 Ti2 165.6(5) . . . . ?
O24 Si6 O21 Ti2 41.8(7) . . . . ?
O22 Si6 O21 Ti2 -73.8(7) . . . . ?
O26 Ti2 O21 Si6 154.3(6) . . . . ?
O17 Ti2 O21 Si6 27.9(7) . . . . ?
O13 Ti2 O21 Si6 -92.9(6) . . . . ?
Li2 Ti2 O21 Si6 -169.4(6) . . . . ?
Li2 Ti2 O21 Si6 143.2(6) 2_565 . . . ?
O21 Si6 O22 C61 -93.0(6) . . . . ?
O23 Si6 O22 C61 30.8(6) . . . . ?
O24 Si6 O22 C61 151.4(5) . . . . ?
O21 Si6 O24 C69 -163.0(4) . . . . ?
O23 Si6 O24 C69 73.2(5) . . . . ?
O22 Si6 O24 C69 -43.8(5) . . . . ?
Si6 O22 C61 C64 47.8(7) . . . . ?
Si6 O22 C61 C62 167.7(5) . . . . ?
Si6 O22 C61 C63 -74.4(7) . . . . ?
O21 Si6 O23 C65 -37.1(5) . . . . ?
O24 Si6 O23 C65 83.1(5) . . . . ?
O22 Si6 O23 C65 -160.3(4) . . . . ?
Si6 O23 C65 C66 79.4(6) . . . . ?
Si6 O23 C65 C67 -44.4(8) . . . . ?
Si6 O23 C65 C68 -163.1(5) . . . . ?
Si6 O24 C69 C72 -51.7(5) . . . . ?
Si6 O24 C69 C70 70.8(6) . . . . ?
Si6 O24 C69 C71 -170.7(4) . . . . ?
O14A Li2A O26A Ti2A -4.9(9) . . . . ?
O26A Li2A O26A Ti2A 148.8(5) 2_565 . . . ?
Li2A Li2A O26A Ti2A 148.8(5) 2_565 . . . ?
Si4A Li2A O26A Ti2A 7.0(6) . . . . ?
O14A Li2A O26A Li2A -153.7(10) . . . 2_565 ?
O26A Li2A O26A Li2A 0.001(1) 2_565 . . 2_565 ?
Ti2A Li2A O26A Li2A -148.8(5) . . . 2_565 ?
Si4A Li2A O26A Li2A -141.9(6) . . . 2_565 ?
Ti2A O13A Si4A O15A -139.1(9) . . . . ?
Ti2A O13A Si4A O16A 98.7(10) . . . . ?
Ti2A O13A Si4A O14A -18.0(11) . . . . ?
Ti2A O13A Si4A Li2A -27.0(9) . . . . ?
O13A Si4A O14A C37A 171.4(9) . . . . ?
O15A Si4A O14A C37A -66.3(9) . . . . ?
O16A Si4A O14A C37A 50.5(10) . . . . ?
Li2A Si4A O14A C37A -173.3(12) . . . . ?
O13A Si4A O14A Li2A -15.3(8) . . . . ?
O15A Si4A O14A Li2A 107.0(6) . . . . ?
O16A Si4A O14A Li2A -136.2(7) . . . . ?
O13A Si4A O15A C41A 24.8(11) . . . . ?
O16A Si4A O15A C41A 150.0(10) . . . . ?
O14A Si4A O15A C41A -93.8(10) . . . . ?
Li2A Si4A O15A C41A -56.4(11) . . . . ?
O13A Si4A O16A C45A 38.4(12) . . . . ?
O15A Si4A O16A C45A -86.5(12) . . . . ?
O14A Si4A O16A C45A 154.8(11) . . . . ?
Li2A Si4A O16A C45A 124.4(10) . . . . ?
Si4A O14A C37A C40A 36.7(11) . . . . ?
Li2A O14A C37A C40A -136.7(8) . . . . ?
Si4A O14A C37A C39A 157.5(10) . . . . ?
Li2A O14A C37A C39A -15.9(9) . . . . ?
Si4A O14A C37A C38A -84.8(11) . . . . ?
Li2A O14A C37A C38A 101.8(9) . . . . ?
Si4A O15A C41A C44A -106.0(11) . . . . ?
Si4A O15A C41A C42A 17.4(13) . . . . ?
Si4A O15A C41A C43A 137.8(11) . . . . ?
Si4A O16A C45A C48A 82.4(12) . . . . ?
Si4A O16A C45A C47A -158.5(10) . . . . ?
Si4A O16A C45A C46A -39.1(13) . . . . ?
Li2A O26A Ti2A O17 -137.7(5) . . . . ?
Li2A O26A Ti2A O17 -27.5(7) 2_565 . . . ?
Li2A O26A Ti2A O21A 101.8(5) . . . . ?
Li2A O26A Ti2A O21A -148.1(7) 2_565 . . . ?
Li2A O26A Ti2A O13A -15.9(6) . . . . ?
Li2A O26A Ti2A O13A 94.2(8) 2_565 . . . ?
Li2A O26A Ti2A Li2A 110.2(8) 2_565 . . . ?
Si5 O17 Ti2A O26A 93.6(7) . . . . ?
Si5 O17 Ti2A O21A -145.6(6) . . . . ?
Si5 O17 Ti2A O13A -23.6(8) . . . . ?
Si5 O17 Ti2A Li2A 62.1(8) . . . . ?
Si4A O13A Ti2A O26A 37.0(11) . . . . ?
Si4A O13A Ti2A O17 158.0(9) . . . . ?
Si4A O13A Ti2A O21A -80.4(10) . . . . ?
Si4A O13A Ti2A Li2A 27.6(9) . . . . ?
O24A Si6A O21A Ti2A 175.3(4) . . . . ?
O23A Si6A O21A Ti2A -62.7(7) . . . . ?
O22A Si6A O21A Ti2A 52.3(7) . . . . ?
O26A Ti2A O21A Si6A 28.4(6) . . . . ?
O17 Ti2A O21A Si6A -93.5(6) . . . . ?
O13A Ti2A O21A Si6A 143.0(6) . . . . ?
Li2A Ti2A O21A Si6A 65.1(6) . . . . ?
O24A Si6A O22A C61A 78.7(9) . . . . ?
O23A Si6A O22A C61A -40.9(10) . . . . ?
O21A Si6A O22A C61A -158.9(8) . . . . ?
O23A Si6A O24A C69A -177.7(7) . . . . ?
O21A Si6A O24A C69A -54.9(8) . . . . ?
O22A Si6A O24A C69A 64.3(8) . . . . ?
Si6A O22A C61A C62A -166.2(8) . . . . ?
Si6A O22A C61A C64A 73.9(10) . . . . ?
Si6A O22A C61A C63A -47.0(11) . . . . ?
O24A Si6A O23A C65A 43.4(9) . . . . ?
O21A Si6A O23A C65A -80.0(8) . . . . ?
O22A Si6A O23A C65A 165.2(7) . . . . ?
Si6A O23A C65A C66A 154.2(7) . . . . ?
Si6A O23A C65A C67A 31.3(10) . . . . ?
Si6A O23A C65A C68A -87.8(9) . . . . ?
Si6A O24A C69A C71A 83.3(8) . . . . ?
Si6A O24A C69A C70A -37.8(11) . . . . ?
Si6A O24A C69A C72A -157.6(7) . . . . ?
Si5 O18 C49 C50 85.9(3) . . . . ?
Si5 O18 C49 C51 -36.5(3) . . . . ?
Si5 O18 C49 C52 -155.48(19) . . . . ?
Si5 O19 C53 C54 155.44(18) . . . . ?
Si5 O19 C53 C55 -86.1(2) . . . . ?
Si5 O19 C53 C56 36.0(3) . . . . ?
Si5 O20 C57 C58 -156.3(2) . . . . ?
Si5 O20 C57 C60 -36.9(4) . . . . ?
Si5 O20 C57 C59 84.1(3) . . . . ?
Ti1 O25 Li1 O3 53.5(9) . . . 2_776 ?
Li1 O25 Li1 O3 -172.4(7) 2_776 . . 2_776 ?
Ti1A O25 Li1 O25 -136.7(9) . . . 2_776 ?
Ti1 O25 Li1 O25 -134.0(5) . . . 2_776 ?
Li1 O25 Li1 O25 0.001(1) 2_776 . . 2_776 ?
Ti1A O25 Li1 O3A 53.1(14) . . . 2_776 ?
Li1 O25 Li1 O3A -170.1(10) 2_776 . . 2_776 ?
Ti1A O25 Li1 Li1 -136.7(9) . . . 2_776 ?
Ti1 O25 Li1 Li1 -134.0(5) . . . 2_776 ?
Ti1 O25 Li1 Si1 100.3(8) . . . 2_776 ?
Li1 O25 Li1 Si1 -125.7(7) 2_776 . . 2_776 ?
Ti1 O25 Li1 Ti1 -145.3(4) . . . 2_776 ?
Li1 O25 Li1 Ti1 -11.28(14) 2_776 . . 2_776 ?
