#------------------------------------------------------------------------------
#$Date: 2022-04-02 01:51:36 +0300 (Sat, 02 Apr 2022) $
#$Revision: 274215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709911.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_7709911
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 Na2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 Na2 O26 Si6 Ti2'
_chemical_formula_weight         1754.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8591(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4625(5)
_cell_length_b                   23.7520(9)
_cell_length_c                   31.8025(12)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.60
_cell_volume                     10019.0(7)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7027
_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    1.163
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         9927
_refine_ls_number_restraints     927
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0293
_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)+(0.0361P)²+10.4336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9156
_reflns_number_total             9927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00939k2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709911
_shelx_shelxl_version_number     2019/2
_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   0.882
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ti1 Ti 0.52017(2) 0.38316(2) 0.34870(2) 0.01305(6) Uani 1 1 d . . . . .
Si1 Si 0.72601(3) 0.41265(2) 0.42554(2) 0.01628(8) Uani 1 1 d . . . . .
Si2 Si 0.36863(3) 0.27240(2) 0.34915(2) 0.01609(8) Uani 1 1 d . . . . .
Si3 Si 0.35378(3) 0.48918(2) 0.31672(2) 0.01623(8) Uani 1 1 d . . . . .
Na1 Na 0.61999(4) 0.36895(2) 0.24052(2) 0.01897(11) Uani 1 1 d . . . . .
O1 O 0.63245(7) 0.39647(4) 0.38923(3) 0.0214(2) Uani 1 1 d . . . . .
O2 O 0.71952(7) 0.38087(4) 0.47026(3) 0.0219(2) Uani 1 1 d D . . . .
O3 O 0.83445(7) 0.39555(4) 0.41337(3) 0.0222(2) Uani 1 1 d D . . . .
O4 O 0.72461(7) 0.48082(4) 0.42977(3) 0.0220(2) Uani 1 1 d D . . . .
O5 O 0.44525(7) 0.32292(4) 0.36415(3) 0.01911(19) Uani 1 1 d . . . . .
O8 O 0.31146(7) 0.28873(4) 0.30036(3) 0.0196(2) Uani 1 1 d . . . . .
O9 O 0.43173(7) 0.44339(4) 0.33988(3) 0.0244(2) Uani 1 1 d . . . . .
O10 O 0.26475(7) 0.50206(4) 0.34399(3) 0.0217(2) Uani 1 1 d . . . . .
O11 O 0.31137(7) 0.46161(4) 0.26953(3) 0.0215(2) Uani 1 1 d D . . . .
O12 O 0.40341(7) 0.54963(4) 0.30881(3) 0.01840(19) Uani 1 1 d . . . . .
O13 O 0.54861(7) 0.36738(4) 0.30056(3) 0.0214(2) Uani 1 1 d . . . . .
O6 O 0.42199(7) 0.21143(4) 0.35139(3) 0.0226(2) Uani 1 1 d . . . . .
C13 C 0.51810(11) 0.18967(6) 0.34511(5) 0.0268(3) Uani 1 1 d D . . . .
C1 C 0.6377(6) 0.3714(4) 0.4929(3) 0.0268(5) Uani 0.605(5) 1 d D U P A 1
C2 C 0.5629(5) 0.4197(3) 0.4869(2) 0.0322(9) Uani 0.605(5) 1 d D U P A 1
H2A H 0.535584 0.424119 0.456505 0.048 Uiso 0.605(5) 1 calc R U P A 1
H2B H 0.596958 0.454554 0.497836 0.048 Uiso 0.605(5) 1 calc R U P A 1
H2C H 0.507747 0.411741 0.502569 0.048 Uiso 0.605(5) 1 calc R U P A 1
C3 C 0.5874(5) 0.3164(3) 0.4757(3) 0.0303(9) Uani 0.605(5) 1 d D U P A 1
H3A H 0.559348 0.320799 0.445366 0.045 Uiso 0.605(5) 1 calc R U P A 1
H3B H 0.533062 0.307045 0.491487 0.045 Uiso 0.605(5) 1 calc R U P A 1
H3C H 0.637419 0.286026 0.479266 0.045 Uiso 0.605(5) 1 calc R U P A 1
C4 C 0.6937(5) 0.3638(4) 0.5386(2) 0.0315(10) Uani 0.605(5) 1 d D U P A 1
H4A H 0.741128 0.332306 0.539549 0.047 Uiso 0.605(5) 1 calc R U P A 1
H4B H 0.645062 0.355765 0.557484 0.047 Uiso 0.605(5) 1 calc R U P A 1
H4C H 0.730732 0.398294 0.547988 0.047 Uiso 0.605(5) 1 calc R U P A 1
C5 C 0.8868(7) 0.3426(3) 0.4147(3) 0.0269(6) Uani 0.605(5) 1 d D U P A 1
C6 C 0.8169(4) 0.2930(3) 0.40559(18) 0.0338(9) Uani 0.605(5) 1 d D U P A 1
H6A H 0.774386 0.297763 0.377562 0.051 Uiso 0.605(5) 1 calc R U P A 1
H6B H 0.774225 0.290467 0.427576 0.051 Uiso 0.605(5) 1 calc R U P A 1
H6C H 0.856660 0.258406 0.405679 0.051 Uiso 0.605(5) 1 calc R U P A 1
C7 C 0.9532(4) 0.3381(2) 0.4584(2) 0.0405(10) Uani 0.605(5) 1 d D U P A 1
H7A H 0.990661 0.302504 0.460254 0.061 Uiso 0.605(5) 1 calc R U P A 1
H7B H 0.911031 0.339102 0.480600 0.061 Uiso 0.605(5) 1 calc R U P A 1
H7C H 1.000801 0.369616 0.462387 0.061 Uiso 0.605(5) 1 calc R U P A 1
C8 C 0.9596(4) 0.3490(3) 0.38387(18) 0.0338(9) Uani 0.605(5) 1 d D U P A 1
H8A H 0.922306 0.358164 0.355476 0.051 Uiso 0.605(5) 1 calc R U P A 1
H8B H 0.996390 0.313568 0.382483 0.051 Uiso 0.605(5) 1 calc R U P A 1
H8C H 1.007556 0.379219 0.393605 0.051 Uiso 0.605(5) 1 calc R U P A 1
C9 C 0.7998(6) 0.5182(4) 0.4528(3) 0.0239(5) Uani 0.605(5) 1 d D U P A 1
C10 C 0.8525(7) 0.4895(4) 0.4940(3) 0.0250(9) Uani 0.605(5) 1 d D U P A 1
H10A H 0.889940 0.456546 0.486634 0.037 Uiso 0.605(5) 1 calc R U P A 1
H10B H 0.801922 0.477518 0.510903 0.037 Uiso 0.605(5) 1 calc R U P A 1
H10C H 0.899273 0.516071 0.510563 0.037 Uiso 0.605(5) 1 calc R U P A 1
C11 C 0.8767(4) 0.5329(3) 0.4244(2) 0.0283(9) Uani 0.605(5) 1 d D U P A 1
H11A H 0.911612 0.498577 0.417892 0.042 Uiso 0.605(5) 1 calc R U P A 1
H11B H 0.925877 0.559691 0.439259 0.042 Uiso 0.605(5) 1 calc R U P A 1
H11C H 0.841967 0.549768 0.397785 0.042 Uiso 0.605(5) 1 calc R U P A 1
C12 C 0.7435(5) 0.5709(3) 0.4625(3) 0.0286(9) Uani 0.605(5) 1 d D U P A 1
H12A H 0.709340 0.587574 0.435677 0.043 Uiso 0.605(5) 1 calc R U P A 1
H12B H 0.791429 0.598100 0.477659 0.043 Uiso 0.605(5) 1 calc R U P A 1
H12C H 0.693487 0.560968 0.480285 0.043 Uiso 0.605(5) 1 calc R U P A 1
C14 C 0.5006(6) 0.1306(2) 0.32660(18) 0.0464(13) Uani 0.605(5) 1 d D U P A 1
H14A H 0.461648 0.132976 0.297637 0.070 Uiso 0.605(5) 1 calc R U P A 1
H14B H 0.463092 0.108322 0.344570 0.070 Uiso 0.605(5) 1 calc R U P A 1
H14C H 0.565627 0.112607 0.325672 0.070 Uiso 0.605(5) 1 calc R U P A 1
C15 C 0.5850(3) 0.1853(2) 0.39007(12) 0.0508(10) Uani 0.605(5) 1 d D U P A 1
H15A H 0.649778 0.168043 0.387458 0.076 Uiso 0.605(5) 1 calc R U P A 1
H15B H 0.550706 0.162016 0.408643 0.076 Uiso 0.605(5) 1 calc R U P A 1
H15C H 0.596530 0.223014 0.402398 0.076 Uiso 0.605(5) 1 calc R U P A 1
C16 C 0.5713(3) 0.22481(17) 0.31749(15) 0.0473(9) Uani 0.605(5) 1 d D U P A 1
H16A H 0.629717 0.204164 0.310836 0.071 Uiso 0.605(5) 1 calc R U P A 1
H16B H 0.594072 0.259808 0.332421 0.071 Uiso 0.605(5) 1 calc R U P A 1
H16C H 0.525356 0.233692 0.290966 0.071 Uiso 0.605(5) 1 calc R U P A 1
C29 C 0.2566(5) 0.4889(3) 0.2317(2) 0.0311(6) Uani 0.605(5) 1 d D U P A 1
C30 C 0.2002(8) 0.4444(3) 0.2023(3) 0.0362(10) Uani 0.605(5) 1 d D U P A 1
H30A H 0.159718 0.462858 0.177524 0.054 Uiso 0.605(5) 1 calc R U P A 1
H30B H 0.155765 0.423013 0.217782 0.054 Uiso 0.605(5) 1 calc R U P A 1
H30C H 0.248697 0.418835 0.192577 0.054 Uiso 0.605(5) 1 calc R U P A 1
C31 C 0.1810(4) 0.5307(2) 0.24281(18) 0.0364(9) Uani 0.605(5) 1 d D U P A 1
H31A H 0.143484 0.547136 0.216568 0.055 Uiso 0.605(5) 1 calc R U P A 1
H31B H 0.216285 0.560522 0.260708 0.055 Uiso 0.605(5) 1 calc R U P A 1
H31C H 0.134011 0.511483 0.258397 0.055 Uiso 0.605(5) 1 calc R U P A 1
C32 C 0.3361(4) 0.5170(2) 0.20944(18) 0.0349(9) Uani 0.605(5) 1 d D U P A 1
H32A H 0.385587 0.488871 0.203967 0.052 Uiso 0.605(5) 1 calc R U P A 1
H32B H 0.370370 0.546767 0.227810 0.052 Uiso 0.605(5) 1 calc R U P A 1
H32C H 0.303269 0.533437 0.182327 0.052 Uiso 0.605(5) 1 calc R U P A 1
C1A C 0.6364(9) 0.3737(6) 0.4932(5) 0.0274(7) Uani 0.395(5) 1 d D U P A 2
C2A C 0.5753(8) 0.4290(4) 0.4921(4) 0.0298(11) Uani 0.395(5) 1 d D U P A 2
H2D H 0.547128 0.438375 0.462433 0.045 Uiso 0.395(5) 1 calc R U P A 2
H2E H 0.619556 0.459466 0.504718 0.045 Uiso 0.395(5) 1 calc R U P A 2
H2F H 0.520292 0.424021 0.508362 0.045 Uiso 0.395(5) 1 calc R U P A 2
C3A C 0.5690(7) 0.3249(4) 0.4760(4) 0.0291(11) Uani 0.395(5) 1 d D U P A 2
H3D H 0.538076 0.332588 0.446380 0.044 Uiso 0.395(5) 1 calc R U P A 2
H3E H 0.516054 0.320050 0.493365 0.044 Uiso 0.395(5) 1 calc R U P A 2
H3F H 0.609291 0.290357 0.477139 0.044 Uiso 0.395(5) 1 calc R U P A 2
C4A C 0.6750(7) 0.3628(7) 0.5405(4) 0.0291(12) Uani 0.395(5) 1 d D U P A 2
H4D H 0.720906 0.330461 0.543577 0.044 Uiso 0.395(5) 1 calc R U P A 2
H4E H 0.617854 0.354738 0.554981 0.044 Uiso 0.395(5) 1 calc R U P A 2
H4F H 0.710949 0.396114 0.553377 0.044 Uiso 0.395(5) 1 calc R U P A 2
C5A C 0.8826(11) 0.3409(5) 0.4129(4) 0.0283(7) Uani 0.395(5) 1 d D U P A 2
C6A C 0.7989(7) 0.2973(4) 0.3965(3) 0.0307(11) Uani 0.395(5) 1 d D U P A 2
H6D H 0.762383 0.309246 0.368609 0.046 Uiso 0.395(5) 1 calc R U P A 2
H6E H 0.751949 0.294721 0.416797 0.046 Uiso 0.395(5) 1 calc R U P A 2
H6F H 0.829718 0.260370 0.393763 0.046 Uiso 0.395(5) 1 calc R U P A 2
C7A C 0.9337(6) 0.3253(3) 0.4574(3) 0.0351(11) Uani 0.395(5) 1 d D U P A 2
H7D H 0.962895 0.287515 0.457021 0.053 Uiso 0.395(5) 1 calc R U P A 2
H7E H 0.884136 0.325671 0.476634 0.053 Uiso 0.395(5) 1 calc R U P A 2
H7F H 0.987296 0.352490 0.467380 0.053 Uiso 0.395(5) 1 calc R U P A 2
C8A C 0.9417(7) 0.3433(5) 0.3757(3) 0.0311(11) Uani 0.395(5) 1 d D U P A 2
H8D H 0.894414 0.343989 0.348603 0.047 Uiso 0.395(5) 1 calc R U P A 2
H8E H 0.985185 0.310085 0.376578 0.047 Uiso 0.395(5) 1 calc R U P A 2
H8F H 0.983330 0.377415 0.378151 0.047 Uiso 0.395(5) 1 calc R U P A 2
C9A C 0.7953(10) 0.5204(6) 0.4523(5) 0.0246(7) Uani 0.395(5) 1 d D U P A 2
C10A C 0.8605(11) 0.4965(6) 0.4916(5) 0.0257(12) Uani 0.395(5) 1 d D U P A 2
H10D H 0.900972 0.465386 0.483388 0.039 Uiso 0.395(5) 1 calc R U P A 2
H10E H 0.817558 0.482641 0.511340 0.039 Uiso 0.395(5) 1 calc R U P A 2
H10F H 0.905327 0.525967 0.505652 0.039 Uiso 0.395(5) 1 calc R U P A 2
C11A C 0.8584(7) 0.5420(4) 0.4202(3) 0.0285(11) Uani 0.395(5) 1 d D U P A 2
H11D H 0.892800 0.510357 0.409197 0.043 Uiso 0.395(5) 1 calc R U P A 2
H11E H 0.908501 0.568944 0.434309 0.043 Uiso 0.395(5) 1 calc R U P A 2
H11F H 0.814375 0.560719 0.396610 0.043 Uiso 0.395(5) 1 calc R U P A 2
C12A C 0.7290(8) 0.5667(5) 0.4667(4) 0.0273(12) Uani 0.395(5) 1 d D U P A 2
H12D H 0.688596 0.584325 0.441596 0.041 Uiso 0.395(5) 1 calc R U P A 2
H12E H 0.771830 0.595133 0.483153 0.041 Uiso 0.395(5) 1 calc R U P A 2
H12F H 0.684091 0.550067 0.484560 0.041 Uiso 0.395(5) 1 calc R U P A 2
C14A C 0.5081(10) 0.1284(4) 0.3450(3) 0.051(2) Uani 0.395(5) 1 d D U P A 2
H14D H 0.445036 0.117532 0.326511 0.077 Uiso 0.395(5) 1 calc R U P A 2
H14E H 0.507364 0.115077 0.374076 0.077 Uiso 0.395(5) 1 calc R U P A 2
H14F H 0.565165 0.111400 0.334180 0.077 Uiso 0.395(5) 1 calc R U P A 2
C15A C 0.5984(5) 0.2134(3) 0.3760(2) 0.0546(13) Uani 0.395(5) 1 d D U P A 2
H15D H 0.662874 0.196786 0.372064 0.082 Uiso 0.395(5) 1 calc R U P A 2
H15E H 0.586209 0.205235 0.404848 0.082 Uiso 0.395(5) 1 calc R U P A 2
H15F H 0.600706 0.254237 0.371895 0.082 Uiso 0.395(5) 1 calc R U P A 2
C16A C 0.5277(5) 0.2117(3) 0.2992(2) 0.0504(14) Uani 0.395(5) 1 d D U P A 2
H16D H 0.466483 0.201970 0.279069 0.076 Uiso 0.395(5) 1 calc R U P A 2
H16E H 0.586186 0.194050 0.289946 0.076 Uiso 0.395(5) 1 calc R U P A 2
H16F H 0.536369 0.252639 0.299967 0.076 Uiso 0.395(5) 1 calc R U P A 2
C29A C 0.2472(9) 0.4896(5) 0.2332(4) 0.0322(7) Uani 0.395(5) 1 d D U P A 2
C30A C 0.2062(12) 0.4386(5) 0.2062(4) 0.0326(8) Uani 0.395(5) 1 d D U P A 2
H30D H 0.168923 0.451439 0.178689 0.049 Uiso 0.395(5) 1 calc R U P A 2
H30E H 0.161017 0.417058 0.221266 0.049 Uiso 0.395(5) 1 calc R U P A 2
H30F H 0.262423 0.414592 0.201411 0.049 Uiso 0.395(5) 1 calc R U P A 2
C31A C 0.1639(7) 0.5230(4) 0.2504(3) 0.0339(11) Uani 0.395(5) 1 d D U P A 2
H31D H 0.115930 0.538135 0.226348 0.051 Uiso 0.395(5) 1 calc R U P A 2
H31E H 0.194468 0.554013 0.268354 0.051 Uiso 0.395(5) 1 calc R U P A 2
H31F H 0.128376 0.497861 0.267257 0.051 Uiso 0.395(5) 1 calc R U P A 2
C32A C 0.3086(6) 0.5280(3) 0.2095(3) 0.0352(11) Uani 0.395(5) 1 d D U P A 2
H32D H 0.362103 0.506187 0.199749 0.053 Uiso 0.395(5) 1 calc R U P A 2
H32E H 0.338778 0.558044 0.228678 0.053 Uiso 0.395(5) 1 calc R U P A 2
H32F H 0.264720 0.544566 0.184880 0.053 Uiso 0.395(5) 1 calc R U P A 2
C21 C 0.22370(11) 0.26014(6) 0.27604(5) 0.0255(3) Uani 1 1 d . . . . .
O7 O 0.2784(5) 0.2646(2) 0.37628(18) 0.0209(5) Uani 0.63(2) 1 d D U P B 1
C17 C 0.2761(5) 0.2503(3) 0.4200(2) 0.0205(5) Uani 0.63(2) 1 d D U P B 1
C18 C 0.2768(7) 0.3052(3) 0.4455(2) 0.0286(9) Uani 0.63(2) 1 d D U P B 1
H18A H 0.338126 0.326582 0.443412 0.043 Uiso 0.63(2) 1 calc R U P B 1
H18B H 0.275340 0.296454 0.475471 0.043 Uiso 0.63(2) 1 calc R U P B 1
H18C H 0.217506 0.327778 0.433820 0.043 Uiso 0.63(2) 1 calc R U P B 1
C19 C 0.1751(5) 0.2203(3) 0.4199(2) 0.0245(9) Uani 0.63(2) 1 d D U P B 1
H19A H 0.119764 0.244901 0.406977 0.037 Uiso 0.63(2) 1 calc R U P B 1
H19B H 0.167620 0.211475 0.449313 0.037 Uiso 0.63(2) 1 calc R U P B 1
H19C H 0.173336 0.185362 0.403400 0.037 Uiso 0.63(2) 1 calc R U P B 1
C20 C 0.3635(7) 0.2127(3) 0.4397(3) 0.0224(9) Uani 0.63(2) 1 d D U P B 1
H20A H 0.363289 0.178305 0.422667 0.034 Uiso 0.63(2) 1 calc R U P B 1
H20B H 0.356094 0.202901 0.468897 0.034 Uiso 0.63(2) 1 calc R U P B 1
H20C H 0.427199 0.232826 0.440092 0.034 Uiso 0.63(2) 1 calc R U P B 1
C22 C 0.2317(14) 0.1976(7) 0.2812(5) 0.0296(16) Uani 0.63(2) 1 d D U P B 1
H22A H 0.173170 0.179652 0.263765 0.044 Uiso 0.63(2) 1 calc R U P B 1
H22B H 0.233494 0.187767 0.311294 0.044 Uiso 0.63(2) 1 calc R U P B 1
H22C H 0.293525 0.184372 0.272069 0.044 Uiso 0.63(2) 1 calc R U P B 1
C23 C 0.1237(10) 0.2790(7) 0.2938(4) 0.0328(13) Uani 0.63(2) 1 d D U P B 1
H23A H 0.116388 0.320024 0.291718 0.049 Uiso 0.63(2) 1 calc R U P B 1
H23B H 0.129172 0.267468 0.323678 0.049 Uiso 0.63(2) 1 calc R U P B 1
H23C H 0.064599 0.261047 0.276762 0.049 Uiso 0.63(2) 1 calc R U P B 1
C24 C 0.2139(12) 0.2799(6) 0.2316(4) 0.0315(14) Uani 0.63(2) 1 d D U P B 1
H24A H 0.276888 0.272665 0.220961 0.047 Uiso 0.63(2) 1 calc R U P B 1
H24B H 0.199675 0.320374 0.230383 0.047 Uiso 0.63(2) 1 calc R U P B 1
H24C H 0.158522 0.259732 0.213750 0.047 Uiso 0.63(2) 1 calc R U P B 1
O7A O 0.2795(9) 0.2713(4) 0.3784(3) 0.0197(6) Uiso 0.37(2) 1 d D U P B 2
C17A C 0.2688(8) 0.2521(6) 0.4204(4) 0.0205(6) Uani 0.37(2) 1 d D U P B 2
C18A C 0.2526(9) 0.3048(5) 0.4451(4) 0.0242(11) Uani 0.37(2) 1 d D U P B 2
H18D H 0.313234 0.328305 0.448232 0.036 Uiso 0.37(2) 1 calc R U P B 2
H18E H 0.238969 0.294388 0.473364 0.036 Uiso 0.37(2) 1 calc R U P B 2
H18F H 0.195105 0.325799 0.429599 0.036 Uiso 0.37(2) 1 calc R U P B 2
C19A C 0.1778(9) 0.2125(5) 0.4129(4) 0.0237(12) Uani 0.37(2) 1 d D U P B 2
H19D H 0.118646 0.232994 0.398275 0.036 Uiso 0.37(2) 1 calc R U P B 2
H19E H 0.164439 0.198443 0.440344 0.036 Uiso 0.37(2) 1 calc R U P B 2
H19F H 0.192015 0.180706 0.395178 0.036 Uiso 0.37(2) 1 calc R U P B 2
C20A C 0.3624(12) 0.2205(6) 0.4417(6) 0.0225(11) Uani 0.37(2) 1 d D U P B 2
H20D H 0.422121 0.244025 0.441299 0.034 Uiso 0.37(2) 1 calc R U P B 2
H20E H 0.368941 0.185479 0.426115 0.034 Uiso 0.37(2) 1 calc R U P B 2
H20F H 0.356526 0.211795 0.471249 0.034 Uiso 0.37(2) 1 calc R U P B 2
C22A C 0.244(2) 0.1944(11) 0.2766(9) 0.027(2) Uani 0.37(2) 1 d D U P B 2
H22D H 0.187047 0.175326 0.258874 0.041 Uiso 0.37(2) 1 calc R U P B 2
H22E H 0.251207 0.180427 0.305971 0.041 Uiso 0.37(2) 1 calc R U P B 2
H22F H 0.305843 0.186745 0.265314 0.041 Uiso 0.37(2) 1 calc R U P B 2
C23A C 0.1386(17) 0.2781(12) 0.2891(8) 0.036(2) Uani 0.37(2) 1 d D U P B 2
H23D H 0.144617 0.272305 0.319945 0.054 Uiso 0.37(2) 1 calc R U P B 2
H23E H 0.080726 0.256868 0.274213 0.054 Uiso 0.37(2) 1 calc R U P B 2
H23F H 0.128820 0.318307 0.282629 0.054 Uiso 0.37(2) 1 calc R U P B 2
C24A C 0.229(2) 0.2760(11) 0.2271(8) 0.0313(17) Uani 0.37(2) 1 d D U P B 2
H24D H 0.176517 0.255623 0.207958 0.047 Uiso 0.37(2) 1 calc R U P B 2
H24E H 0.295467 0.265488 0.220679 0.047 Uiso 0.37(2) 1 calc R U P B 2
H24F H 0.219145 0.316645 0.222840 0.047 Uiso 0.37(2) 1 calc R U P B 2
C25 C 0.2180(4) 0.4652(2) 0.37112(18) 0.0234(7) Uani 0.762(16) 1 d D U P C 1
C26 C 0.1238(4) 0.49634(14) 0.3789(2) 0.0293(8) Uani 0.762(16) 1 d D U P C 1
H26A H 0.079975 0.503698 0.351575 0.044 Uiso 0.762(16) 1 calc R U P C 1
H26B H 0.143364 0.532127 0.393351 0.044 Uiso 0.762(16) 1 calc R U P C 1
H26C H 0.087666 0.473228 0.396899 0.044 Uiso 0.762(16) 1 calc R U P C 1
C27 C 0.1911(5) 0.4095(2) 0.34802(18) 0.0256(8) Uani 0.762(16) 1 d D U P C 1
H27A H 0.146880 0.416695 0.320728 0.038 Uiso 0.762(16) 1 calc R U P C 1
H27B H 0.156418 0.385110 0.365690 0.038 Uiso 0.762(16) 1 calc R U P C 1
H27C H 0.252926 0.390972 0.342803 0.038 Uiso 0.762(16) 1 calc R U P C 1
C28 C 0.2892(5) 0.45550(17) 0.41323(15) 0.0274(7) Uani 0.762(16) 1 d D U P C 1
H28A H 0.348453 0.434455 0.407904 0.041 Uiso 0.762(16) 1 calc R U P C 1
H28B H 0.254365 0.433941 0.432583 0.041 Uiso 0.762(16) 1 calc R U P C 1
H28C H 0.310682 0.491876 0.426258 0.041 Uiso 0.762(16) 1 calc R U P C 1
C25A C 0.2019(11) 0.4644(8) 0.3647(5) 0.0249(9) Uani 0.238(16) 1 d D U P C 2
C26A C 0.1024(10) 0.4956(5) 0.3650(5) 0.0267(12) Uani 0.238(16) 1 d D U P C 2
H26D H 0.066851 0.500236 0.335630 0.040 Uiso 0.238(16) 1 calc R U P C 2
H26E H 0.116441 0.532703 0.378166 0.040 Uiso 0.238(16) 1 calc R U P C 2
H26F H 0.060395 0.473837 0.381381 0.040 Uiso 0.238(16) 1 calc R U P C 2
C27A C 0.1779(15) 0.4108(8) 0.3395(5) 0.0250(13) Uani 0.238(16) 1 d D U P C 2
H27D H 0.139641 0.419840 0.311240 0.038 Uiso 0.238(16) 1 calc R U P C 2
H27E H 0.137777 0.385978 0.354602 0.038 Uiso 0.238(16) 1 calc R U P C 2
H27F H 0.240842 0.391840 0.336279 0.038 Uiso 0.238(16) 1 calc R U P C 2
C28A C 0.2590(11) 0.4557(6) 0.4084(5) 0.0271(13) Uani 0.238(16) 1 d D U P C 2
H28D H 0.220016 0.431372 0.424488 0.041 Uiso 0.238(16) 1 calc R U P C 2
H28E H 0.270755 0.492096 0.422918 0.041 Uiso 0.238(16) 1 calc R U P C 2
H28F H 0.323804 0.437802 0.406803 0.041 Uiso 0.238(16) 1 calc R U P C 2
C33 C 0.43091(10) 0.59602(6) 0.33801(4) 0.0201(3) Uani 1 1 d . . . . .
C34 C 0.33588(11) 0.62891(6) 0.34257(5) 0.0252(3) Uani 1 1 d . . . . .
H34A H 0.301533 0.640920 0.314313 0.038 Uiso 1 1 calc R U . . .
H34B H 0.354369 0.662083 0.360531 0.038 Uiso 1 1 calc R U . . .
H34C H 0.290739 0.604837 0.355788 0.038 Uiso 1 1 calc R U . . .
C35 C 0.50139(12) 0.63300(6) 0.31722(5) 0.0275(3) Uani 1 1 d . . . . .
H35A H 0.563656 0.612309 0.315712 0.041 Uiso 1 1 calc R U . . .
H35B H 0.517450 0.667229 0.334234 0.041 Uiso 1 1 calc R U . . .
H35C H 0.468359 0.643245 0.288342 0.041 Uiso 1 1 calc R U . . .
C36 C 0.48464(12) 0.57421(7) 0.38099(5) 0.0293(3) Uani 1 1 d . . . . .
H36A H 0.542708 0.551321 0.376778 0.044 Uiso 1 1 calc R U . . .
H36B H 0.437988 0.551158 0.394181 0.044 Uiso 1 1 calc R U . . .
H36C H 0.507791 0.606112 0.399654 0.044 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ti1 O1 112.86(5) . . ?
O13 Ti1 O9 105.94(5) . . ?
O1 Ti1 O9 113.80(5) . . ?
O13 Ti1 O5 106.65(5) . . ?
O1 Ti1 O5 111.36(4) . . ?
O9 Ti1 O5 105.67(4) . . ?
O13 Ti1 Na1 49.47(3) . 2_655 ?
O1 Ti1 Na1 160.97(3) . 2_655 ?
O9 Ti1 Na1 71.06(3) . 2_655 ?
O5 Ti1 Na1 83.53(3) . 2_655 ?
O1 Si1 O3 113.31(5) . . ?
O1 Si1 O4 106.24(5) . . ?
O3 Si1 O4 107.00(5) . . ?
O1 Si1 O2 111.45(5) . . ?
O3 Si1 O2 106.11(5) . . ?
O4 Si1 O2 112.78(5) . . ?
O5 Si2 O6 113.61(5) . . ?
O5 Si2 O7 115.5(2) . . ?
O6 Si2 O7 104.1(2) . . ?
O5 Si2 O7A 109.9(3) . . ?
O6 Si2 O7A 108.9(3) . . ?
O5 Si2 O8 106.02(5) . . ?
O6 Si2 O8 112.58(5) . . ?
O7 Si2 O8 104.8(2) . . ?
O7A Si2 O8 105.5(4) . . ?
O9 Si3 O12 114.70(5) . . ?
O9 Si3 O10 111.59(5) . . ?
O12 Si3 O10 106.11(5) . . ?
O9 Si3 O11 104.28(5) . . ?
O12 Si3 O11 107.35(5) . . ?
O10 Si3 O11 112.90(5) . . ?
O9 Si3 Na1 63.92(4) . 2_655 ?
O12 Si3 Na1 124.82(4) . 2_655 ?
O10 Si3 Na1 126.26(4) . 2_655 ?
O11 Si3 Na1 40.38(4) . 2_655 ?
O13 Na1 O13 87.76(4) . 2_655 ?
O13 Na1 O11 110.44(4) . 2_655 ?
O13 Na1 O11 106.61(4) 2_655 2_655 ?
O13 Na1 O8 130.69(4) . 2_655 ?
O13 Na1 O8 95.78(4) 2_655 2_655 ?
O11 Na1 O8 115.36(4) 2_655 2_655 ?
O13 Na1 C24A 93.2(4) . 2_655 ?
O13 Na1 C24A 132.8(5) 2_655 2_655 ?
O11 Na1 C24A 116.9(4) 2_655 2_655 ?
O8 Na1 C24A 50.1(4) 2_655 2_655 ?
O13 Na1 C24 97.8(2) . 2_655 ?
O13 Na1 C24 135.2(3) 2_655 2_655 ?
O11 Na1 C24 112.6(2) 2_655 2_655 ?
O8 Na1 C24 48.2(2) 2_655 2_655 ?
O13 Na1 C30A 86.5(3) . 2_655 ?
O13 Na1 C30A 148.2(2) 2_655 2_655 ?
O11 Na1 C30A 47.5(2) 2_655 2_655 ?
O8 Na1 C30A 111.6(3) 2_655 2_655 ?
C24 Na1 C30A 76.6(3) 2_655 2_655 ?
O13 Na1 Ti1 118.91(3) . 2_655 ?
O13 Na1 Ti1 31.94(2) 2_655 2_655 ?
O11 Na1 Ti1 88.11(3) 2_655 2_655 ?
O8 Na1 Ti1 80.50(2) 2_655 2_655 ?
C24 Na1 Ti1 128.6(2) 2_655 2_655 ?
O13 Na1 Na1 45.51(3) . 2_655 ?
O13 Na1 Na1 42.29(2) 2_655 2_655 ?
O11 Na1 Na1 114.80(3) 2_655 2_655 ?
O8 Na1 Na1 121.81(3) 2_655 2_655 ?
C24 Na1 Na1 127.8(2) 2_655 2_655 ?
Ti1 Na1 Na1 73.586(18) 2_655 2_655 ?
O13 Na1 Si3 123.59(3) . 2_655 ?
O13 Na1 Si3 84.18(3) 2_655 2_655 ?
O11 Na1 Si3 26.06(2) 2_655 2_655 ?
O8 Na1 Si3 105.67(3) 2_655 2_655 ?
C24 Na1 Si3 125.8(2) 2_655 2_655 ?
Ti1 Na1 Si3 62.174(12) 2_655 2_655 ?
Na1 Na1 Si3 106.382(15) 2_655 2_655 ?
Si1 O1 Ti1 175.37(7) . . ?
C1 O2 Si1 132.4(4) . . ?
C1A O2 Si1 131.2(6) . . ?
C5 O3 Si1 131.8(4) . . ?
C5A O3 Si1 130.3(6) . . ?
C9A O4 Si1 132.6(6) . . ?
C9 O4 Si1 129.5(4) . . ?
Si2 O5 Ti1 147.86(6) . . ?
C21 O8 Si2 126.16(9) . . ?
C21 O8 Na1 113.87(8) . 2_655 ?
Si2 O8 Na1 119.94(5) . 2_655 ?
Si3 O9 Ti1 161.56(7) . . ?
C25 O10 Si3 129.85(19) . . ?
C25A O10 Si3 131.4(6) . . ?
C29 O11 Si3 128.7(3) . . ?
C29A O11 Si3 126.8(5) . . ?
C29 O11 Na1 116.5(3) . 2_655 ?
Si3 O11 Na1 113.56(5) . 2_655 ?
C33 O12 Si3 129.88(8) . . ?
Ti1 O13 Na1 162.26(6) . . ?
Ti1 O13 Na1 98.59(4) . 2_655 ?
Na1 O13 Na1 92.21(4) . 2_655 ?
C13 O6 Si2 136.13(9) . . ?
O6 C13 C15A 110.6(3) . . ?
O6 C13 C14A 105.9(5) . . ?
C15A C13 C14A 116.7(5) . . ?
O6 C13 C16 114.68(18) . . ?
O6 C13 C14 107.5(3) . . ?
C16 C13 C14 110.4(3) . . ?
O6 C13 C15 106.79(17) . . ?
C16 C13 C15 108.6(3) . . ?
C14 C13 C15 108.7(3) . . ?
O6 C13 C16A 103.2(2) . . ?
C15A C13 C16A 109.2(4) . . ?
C14A C13 C16A 110.4(5) . . ?
O2 C1 C2 111.6(7) . . ?
O2 C1 C4 101.5(6) . . ?
C2 C1 C4 114.7(7) . . ?
O2 C1 C3 106.6(6) . . ?
C2 C1 C3 110.9(6) . . ?
C4 C1 C3 110.8(7) . . ?
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 C6 113.1(6) . . ?
O3 C5 C8 105.3(6) . . ?
C6 C5 C8 114.0(6) . . ?
O3 C5 C7 107.4(6) . . ?
C6 C5 C7 111.8(5) . . ?
C8 C5 C7 104.7(6) . . ?
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 C12 106.1(6) . . ?
O4 C9 C11 109.0(6) . . ?
C12 C9 C11 110.0(6) . . ?
O4 C9 C10 109.9(7) . . ?
C12 C9 C10 111.5(7) . . ?
C11 C9 C10 110.1(6) . . ?
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 . . ?
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 . . ?
O11 C29 C31 111.5(5) . . ?
O11 C29 C30 109.2(6) . . ?
C31 C29 C30 108.3(6) . . ?
O11 C29 C32 106.3(5) . . ?
C31 C29 C32 112.0(5) . . ?
C30 C29 C32 109.4(6) . . ?
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 . . ?
O2 C1A C3A 111.9(10) . . ?
O2 C1A C4A 110.8(10) . . ?
C3A C1A C4A 107.9(10) . . ?
O2 C1A C2A 110.1(10) . . ?
C3A C1A C2A 110.9(9) . . ?
C4A C1A C2A 105.0(10) . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1A C3A H3D 109.5 . . ?
C1A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1A C4A H4D 109.5 . . ?
C1A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
O3 C5A C7A 110.1(9) . . ?
O3 C5A C8A 105.4(9) . . ?
C7A C5A C8A 121.2(10) . . ?
O3 C5A C6A 107.4(10) . . ?
C7A C5A C6A 109.8(8) . . ?
C8A C5A C6A 102.0(8) . . ?
C5A C6A H6D 109.5 . . ?
C5A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5A C7A H7D 109.5 . . ?
C5A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5A C8A H8D 109.5 . . ?
C5A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
O4 C9A C10A 114.0(11) . . ?
O4 C9A C11A 106.5(10) . . ?
C10A C9A C11A 111.7(10) . . ?
O4 C9A C12A 104.3(9) . . ?
C10A C9A C12A 107.9(11) . . ?
C11A C9A C12A 112.2(10) . . ?
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 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O11 C29A C32A 111.3(8) . . ?
O11 C29A C30A 100.8(9) . . ?
C32A C29A C30A 111.9(10) . . ?
O11 C29A C31A 108.4(8) . . ?
C32A C29A C31A 111.0(8) . . ?
C30A C29A C31A 112.9(10) . . ?
C29A C30A H30D 109.5 . . ?
Na1 C30A H30D 150.7 2_655 . ?
C29A C30A H30E 109.5 . . ?
Na1 C30A H30E 85.9 2_655 . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
Na1 C30A H30F 41.3 2_655 . ?
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 . . ?
C23A C21 O8 109.9(12) . . ?
O8 C21 C24 106.9(7) . . ?
O8 C21 C22 111.5(8) . . ?
C24 C21 C22 114.5(8) . . ?
C23A C21 C22A 117.4(15) . . ?
O8 C21 C22A 109.3(13) . . ?
O8 C21 C23 109.5(6) . . ?
C24 C21 C23 107.7(7) . . ?
C22 C21 C23 106.6(8) . . ?
C23A C21 C24A 113.8(14) . . ?
O8 C21 C24A 103.6(11) . . ?
C22A C21 C24A 101.8(12) . . ?
C17 O7 Si2 133.3(5) . . ?
O7 C17 C20 113.2(6) . . ?
O7 C17 C19 105.9(5) . . ?
C20 C17 C19 110.5(7) . . ?
O7 C17 C18 108.0(5) . . ?
C20 C17 C18 110.3(5) . . ?
C19 C17 C18 108.7(5) . . ?
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 . . ?
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 Na1 90.0(8) . 2_655 ?
C21 C24 H24A 109.5 . . ?
Na1 C24 H24A 66.0 2_655 . ?
C21 C24 H24B 109.5 . . ?
Na1 C24 H24B 57.8 2_655 . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
Na1 C24 H24C 160.0 2_655 . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17A O7A Si2 136.8(8) . . ?
O7A C17A C18A 105.3(9) . . ?
O7A C17A C20A 111.2(10) . . ?
C18A C17A C20A 111.1(9) . . ?
O7A C17A C19A 104.6(10) . . ?
C18A C17A C19A 114.0(9) . . ?
C20A C17A C19A 110.4(11) . . ?
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 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A Na1 88.9(13) . 2_655 ?
C21 C24A H24D 109.5 . . ?
Na1 C24A H24D 159.3 2_655 . ?
C21 C24A H24E 109.5 . . ?
Na1 C24A H24E 71.3 2_655 . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
Na1 C24A H24F 53.4 2_655 . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O10 C25 C26 105.2(3) . . ?
O10 C25 C28 110.0(3) . . ?
C26 C25 C28 110.2(3) . . ?
O10 C25 C27 109.2(3) . . ?
C26 C25 C27 111.4(3) . . ?
C28 C25 C27 110.7(3) . . ?
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 . . ?
O10 C25A C28A 105.1(10) . . ?
O10 C25A C27A 111.4(12) . . ?
C28A C25A C27A 114.1(11) . . ?
O10 C25A C26A 106.3(11) . . ?
C28A C25A C26A 112.0(10) . . ?
C27A C25A C26A 107.7(10) . . ?
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 . . ?
O12 C33 C36 110.29(11) . . ?
O12 C33 C35 105.66(11) . . ?
C36 C33 C35 110.48(12) . . ?
O12 C33 C34 108.90(11) . . ?
C36 C33 C34 111.45(12) . . ?
C35 C33 C34 109.89(12) . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O13 1.6828(9) . ?
Ti1 O1 1.8382(9) . ?
Ti1 O9 1.8517(10) . ?
Ti1 O5 1.8643(9) . ?
Ti1 Na1 3.1450(6) 2_655 ?
Si1 O1 1.6031(10) . ?
Si1 O3 1.6247(10) . ?
Si1 O4 1.6252(10) . ?
Si1 O2 1.6255(10) . ?
Si2 O5 1.6009(10) . ?
Si2 O6 1.6127(10) . ?
Si2 O7 1.616(6) . ?
Si2 O7A 1.640(11) . ?
Si2 O8 1.6559(9) . ?
Si3 O9 1.6005(10) . ?
Si3 O12 1.6214(10) . ?
Si3 O10 1.6242(10) . ?
Si3 O11 1.6474(10) . ?
Si3 Na1 3.4372(6) 2_655 ?
Na1 O13 2.2801(10) . ?
Na1 O13 2.4175(11) 2_655 ?
Na1 O11 2.4293(11) 2_655 ?
Na1 O8 2.5655(11) 2_655 ?
Na1 C24A 3.06(3) 2_655 ?
Na1 C24 3.096(17) 2_655 ?
Na1 C30A 3.118(13) 2_655 ?
Na1 Na1 3.3865(10) 2_655 ?
O2 C1 1.434(8) . ?
O2 C1A 1.447(12) . ?
O3 C5 1.438(7) . ?
O3 C5A 1.452(11) . ?
O4 C9A 1.440(11) . ?
O4 C9 1.447(7) . ?
O8 C21 1.4637(16) . ?
O10 C25 1.447(6) . ?
O10 C25A 1.463(19) . ?
O11 C29 1.452(7) . ?
O11 C29A 1.478(11) . ?
O12 C33 1.4478(16) . ?
O6 C13 1.4386(17) . ?
C13 C15A 1.444(7) . ?
C13 C14A 1.462(9) . ?
C13 C16 1.482(4) . ?
C13 C14 1.524(5) . ?
C13 C15 1.557(4) . ?
C13 C16A 1.578(6) . ?
C1 C2 1.518(8) . ?
C1 C4 1.527(8) . ?
C1 C3 1.530(8) . ?
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 C6 1.505(7) . ?
C5 C8 1.509(7) . ?
C5 C7 1.521(7) . ?
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 C12 1.522(7) . ?
C9 C11 1.528(8) . ?
C9 C10 1.536(7) . ?
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 . ?
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 . ?
C29 C31 1.507(7) . ?
C29 C30 1.524(7) . ?
C29 C32 1.534(7) . ?
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 . ?
C1A C3A 1.517(11) . ?
C1A C4A 1.527(12) . ?
C1A C2A 1.546(11) . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C5A C7A 1.510(11) . ?
C5A C8A 1.536(11) . ?
C5A C6A 1.554(11) . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A C10A 1.510(11) . ?
C9A C11A 1.523(12) . ?
C9A C12A 1.534(11) . ?
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 . ?
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 . ?
C29A C32A 1.514(10) . ?
C29A C30A 1.533(11) . ?
C29A C31A 1.547(10) . ?
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 . ?
C21 C23A 1.35(2) . ?
C21 C24 1.475(13) . ?
C21 C22 1.497(15) . ?
C21 C22A 1.58(2) . ?
C21 C23 1.610(11) . ?
C21 C24A 1.62(2) . ?
O7 C17 1.436(7) . ?
C17 C20 1.522(6) . ?
C17 C19 1.535(7) . ?
C17 C18 1.536(7) . ?
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 . ?
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 . ?
O7A C17A 1.443(11) . ?
C17A C18A 1.513(11) . ?
C17A C20A 1.520(11) . ?
C17A C19A 1.530(11) . ?
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 . ?
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 . ?
C25 C26 1.524(4) . ?
C25 C28 1.525(3) . ?
C25 C27 1.526(4) . ?
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 . ?
C25A C28A 1.485(12) . ?
C25A C27A 1.509(13) . ?
C25A C26A 1.532(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 . ?
C33 C36 1.524(2) . ?
C33 C35 1.5245(19) . ?
C33 C34 1.5269(19) . ?
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 . ?
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
O1 Si1 O2 C1 -43.6(6) . . . . ?
O3 Si1 O2 C1 -167.3(6) . . . . ?
O4 Si1 O2 C1 75.8(6) . . . . ?
O1 Si1 O2 C1A -46.2(8) . . . . ?
O3 Si1 O2 C1A -170.0(8) . . . . ?
O4 Si1 O2 C1A 73.2(8) . . . . ?
O1 Si1 O3 C5 -78.9(5) . . . . ?
O4 Si1 O3 C5 164.3(5) . . . . ?
O2 Si1 O3 C5 43.7(5) . . . . ?
O1 Si1 O3 C5A -75.1(7) . . . . ?
O4 Si1 O3 C5A 168.2(7) . . . . ?
O2 Si1 O3 C5A 47.5(7) . . . . ?
O1 Si1 O4 C9A -170.5(9) . . . . ?
O3 Si1 O4 C9A -49.2(9) . . . . ?
O2 Si1 O4 C9A 67.1(9) . . . . ?
O1 Si1 O4 C9 -169.7(5) . . . . ?
O3 Si1 O4 C9 -48.4(5) . . . . ?
O2 Si1 O4 C9 67.9(5) . . . . ?
O6 Si2 O5 Ti1 102.41(12) . . . . ?
O7 Si2 O5 Ti1 -137.3(2) . . . . ?
O7A Si2 O5 Ti1 -135.3(4) . . . . ?
O8 Si2 O5 Ti1 -21.74(13) . . . . ?
O13 Ti1 O5 Si2 -29.11(13) . . . . ?
O1 Ti1 O5 Si2 -152.63(11) . . . . ?
O9 Ti1 O5 Si2 83.33(12) . . . . ?
Na1 Ti1 O5 Si2 15.11(11) 2_655 . . . ?
O5 Si2 O8 C21 -169.50(10) . . . . ?
O6 Si2 O8 C21 65.71(12) . . . . ?
O7 Si2 O8 C21 -46.8(2) . . . . ?
O7A Si2 O8 C21 -53.0(3) . . . . ?
O5 Si2 O8 Na1 12.66(7) . . . 2_655 ?
O6 Si2 O8 Na1 -112.13(6) . . . 2_655 ?
O7 Si2 O8 Na1 135.3(2) . . . 2_655 ?
O7A Si2 O8 Na1 129.2(3) . . . 2_655 ?
O12 Si3 O9 Ti1 -98.0(2) . . . . ?
O10 Si3 O9 Ti1 141.3(2) . . . . ?
O11 Si3 O9 Ti1 19.1(2) . . . . ?
Na1 Si3 O9 Ti1 20.4(2) 2_655 . . . ?
O13 Ti1 O9 Si3 14.5(2) . . . . ?
O1 Ti1 O9 Si3 139.1(2) . . . . ?
O5 Ti1 O9 Si3 -98.5(2) . . . . ?
Na1 Ti1 O9 Si3 -21.2(2) 2_655 . . . ?
O9 Si3 O10 C25 -32.3(3) . . . . ?
O12 Si3 O10 C25 -157.9(3) . . . . ?
O11 Si3 O10 C25 84.7(3) . . . . ?
Na1 Si3 O10 C25 40.5(3) 2_655 . . . ?
O9 Si3 O10 C25A -46.3(8) . . . . ?
O12 Si3 O10 C25A -171.9(8) . . . . ?
O11 Si3 O10 C25A 70.8(8) . . . . ?
Na1 Si3 O10 C25A 26.5(8) 2_655 . . . ?
O9 Si3 O11 C29 -164.9(4) . . . . ?
O12 Si3 O11 C29 -42.8(4) . . . . ?
O10 Si3 O11 C29 73.7(4) . . . . ?
Na1 Si3 O11 C29 -166.6(4) 2_655 . . . ?
O9 Si3 O11 C29A -171.5(6) . . . . ?
O12 Si3 O11 C29A -49.4(6) . . . . ?
O10 Si3 O11 C29A 67.2(6) . . . . ?
Na1 Si3 O11 C29A -173.2(6) 2_655 . . . ?
O9 Si3 O11 Na1 1.68(7) . . . 2_655 ?
O12 Si3 O11 Na1 123.78(5) . . . 2_655 ?
O10 Si3 O11 Na1 -119.63(5) . . . 2_655 ?
O9 Si3 O12 C33 -79.96(12) . . . . ?
O10 Si3 O12 C33 43.72(12) . . . . ?
O11 Si3 O12 C33 164.68(10) . . . . ?
Na1 Si3 O12 C33 -154.33(9) 2_655 . . . ?
O1 Ti1 O13 Na1 -44.8(2) . . . . ?
O9 Ti1 O13 Na1 80.40(19) . . . . ?
O5 Ti1 O13 Na1 -167.35(18) . . . . ?
Na1 Ti1 O13 Na1 126.9(2) 2_655 . . . ?
O1 Ti1 O13 Na1 -171.65(4) . . . 2_655 ?
O9 Ti1 O13 Na1 -46.49(5) . . . 2_655 ?
O5 Ti1 O13 Na1 65.76(5) . . . 2_655 ?
O5 Si2 O6 C13 -33.92(15) . . . . ?
O7 Si2 O6 C13 -160.4(3) . . . . ?
O7A Si2 O6 C13 -156.8(4) . . . . ?
O8 Si2 O6 C13 86.60(14) . . . . ?
Si2 O6 C13 C15A 62.6(4) . . . . ?
Si2 O6 C13 C14A -170.1(4) . . . . ?
Si2 O6 C13 C16 -23.9(3) . . . . ?
Si2 O6 C13 C14 -147.0(3) . . . . ?
Si2 O6 C13 C15 96.5(3) . . . . ?
Si2 O6 C13 C16A -54.1(4) . . . . ?
Si1 O2 C1 C2 -33.0(9) . . . . ?
Si1 O2 C1 C4 -155.7(4) . . . . ?
Si1 O2 C1 C3 88.2(7) . . . . ?
Si1 O3 C5 C6 32.7(8) . . . . ?
Si1 O3 C5 C8 157.7(3) . . . . ?
Si1 O3 C5 C7 -91.1(7) . . . . ?
Si1 O4 C9 C12 -155.2(4) . . . . ?
Si1 O4 C9 C11 86.3(6) . . . . ?
Si1 O4 C9 C10 -34.5(9) . . . . ?
Si3 O11 C29 C31 -39.2(6) . . . . ?
Na1 O11 C29 C31 154.5(3) 2_655 . . . ?
Si3 O11 C29 C30 -158.9(5) . . . . ?
Na1 O11 C29 C30 34.8(7) 2_655 . . . ?
Si3 O11 C29 C32 83.1(5) . . . . ?
Na1 O11 C29 C32 -83.2(5) 2_655 . . . ?
Si1 O2 C1A C3A 82.7(11) . . . . ?
Si1 O2 C1A C4A -156.8(7) . . . . ?
Si1 O2 C1A C2A -41.1(13) . . . . ?
Si1 O3 C5A C7A -82.0(11) . . . . ?
Si1 O3 C5A C8A 145.7(5) . . . . ?
Si1 O3 C5A C6A 37.5(11) . . . . ?
Si1 O4 C9A C10A -27.7(16) . . . . ?
Si1 O4 C9A C11A 95.9(9) . . . . ?
Si1 O4 C9A C12A -145.2(6) . . . . ?
Si3 O11 C29A C32A 79.3(9) . . . . ?
Na1 O11 C29A C32A -93.5(8) 2_655 . . . ?
Si3 O11 C29A C30A -161.8(7) . . . . ?
Na1 O11 C29A C30A 25.4(10) 2_655 . . . ?
Si3 O11 C29A C31A -43.0(9) . . . . ?
Na1 O11 C29A C31A 144.1(5) 2_655 . . . ?
O11 C29A C30A Na1 -16.9(7) . . . 2_655 ?
C32A C29A C30A Na1 101.5(7) . . . 2_655 ?
C31A C29A C30A Na1 -132.4(7) . . . 2_655 ?
Si2 O8 C21 C23A 79.9(13) . . . . ?
Na1 O8 C21 C23A -102.1(13) 2_655 . . . ?
Si2 O8 C21 C24 -167.0(5) . . . . ?
Na1 O8 C21 C24 10.9(5) 2_655 . . . ?
Si2 O8 C21 C22 -41.2(6) . . . . ?
Na1 O8 C21 C22 136.8(6) 2_655 . . . ?
Si2 O8 C21 C22A -50.2(10) . . . . ?
Na1 O8 C21 C22A 127.7(9) 2_655 . . . ?
Si2 O8 C21 C23 76.5(6) . . . . ?
Na1 O8 C21 C23 -105.5(6) 2_655 . . . ?
Si2 O8 C21 C24A -158.1(8) . . . . ?
Na1 O8 C21 C24A 19.8(8) 2_655 . . . ?
O5 Si2 O7 C17 -64.1(6) . . . . ?
O6 Si2 O7 C17 61.2(6) . . . . ?
O8 Si2 O7 C17 179.6(6) . . . . ?
Si2 O7 C17 C20 -29.5(10) . . . . ?
Si2 O7 C17 C19 -150.8(7) . . . . ?
Si2 O7 C17 C18 92.9(7) . . . . ?
O8 C21 C24 Na1 -8.2(4) . . . 2_655 ?
C22 C21 C24 Na1 -132.2(8) . . . 2_655 ?
C23 C21 C24 Na1 109.3(7) . . . 2_655 ?
O5 Si2 O7A C17A -78.7(11) . . . . ?
O6 Si2 O7A C17A 46.3(12) . . . . ?
O8 Si2 O7A C17A 167.4(11) . . . . ?
Si2 O7A C17A C18A 114.4(11) . . . . ?
Si2 O7A C17A C20A -6.0(17) . . . . ?
Si2 O7A C17A C19A -125.2(12) . . . . ?
C23A C21 C24A Na1 104.2(14) . . . 2_655 ?
O8 C21 C24A Na1 -15.1(6) . . . 2_655 ?
C22A C21 C24A Na1 -128.5(13) . . . 2_655 ?
Si3 O10 C25 C26 -166.5(2) . . . . ?
Si3 O10 C25 C28 74.7(4) . . . . ?
Si3 O10 C25 C27 -46.9(3) . . . . ?
Si3 O10 C25A C28A 89.3(10) . . . . ?
Si3 O10 C25A C27A -34.8(12) . . . . ?
Si3 O10 C25A C26A -151.9(7) . . . . ?
Si3 O12 C33 C36 44.00(16) . . . . ?
Si3 O12 C33 C35 163.42(9) . . . . ?
Si3 O12 C33 C34 -78.59(14) . . . . ?
