# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TS
_database_code_depnum_ccdc_archive 'CCDC 2156304'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H54 O9 Si3'
_chemical_formula_sum            'C24 H54 O9 Si3'
_chemical_formula_weight         570.94

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6208(6)
_cell_length_b                   11.9586(6)
_cell_length_c                   14.0651(8)
_cell_angle_alpha                100.242(2)
_cell_angle_beta                 109.429(2)
_cell_angle_gamma                90.071(2)
_cell_volume                     1654.32(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      70.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.673
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.593859
_exptl_absorpt_correction_T_max  0.753298
_exptl_absorpt_process_details   'TWINABS 2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            6116
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.393
_diffrn_reflns_theta_max         70.117
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6116
_reflns_number_gt                5682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+0.2940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6116
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.26470(4) 0.54309(3) 0.25019(3) 0.02115(10) Uani 1 1 d . . . . .
Si2 Si 0.22893(4) 0.76120(3) 0.17909(3) 0.02093(10) Uani 1 1 d . . . . .
Si3 Si 0.30360(4) 0.75734(3) 0.40223(3) 0.02273(10) Uani 1 1 d . . . . .
O1 O 0.17163(10) 0.42837(8) 0.22650(8) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.41101(10) 0.50810(9) 0.24906(8) 0.0250(2) Uani 1 1 d . . . . .
O3 O 0.19679(10) 0.62529(8) 0.16800(7) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.28975(10) 0.61948(8) 0.36343(7) 0.0248(2) Uani 1 1 d . . . . .
O5 O 0.34552(10) 0.77148(8) 0.13070(8) 0.0250(2) Uani 1 1 d . . . . .
O6 O 0.10048(10) 0.82175(8) 0.11623(8) 0.0245(2) Uani 1 1 d . . . . .
O7 O 0.28010(10) 0.81501(8) 0.30145(7) 0.0244(2) Uani 1 1 d . . . . .
O8 O 0.44513(10) 0.79769(9) 0.49082(8) 0.0274(2) Uani 1 1 d . . . . .
O9 O 0.18544(10) 0.80040(9) 0.44513(8) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.03082(14) 0.40803(12) 0.21028(11) 0.0253(3) Uani 1 1 d . . . . .
C2 C -0.00724(16) 0.48697(14) 0.29264(13) 0.0328(3) Uani 1 1 d . . . . .
H2A H 0.006279 0.566278 0.286986 0.049 Uiso 1 1 calc R U . . .
H2B H 0.048962 0.474977 0.360614 0.049 Uiso 1 1 calc R U . . .
H2C H -0.101461 0.470461 0.283291 0.049 Uiso 1 1 calc R U . . .
C3 C 0.01635(17) 0.28416(13) 0.22002(13) 0.0327(3) Uani 1 1 d . . . . .
H3A H -0.076514 0.264727 0.212647 0.049 Uiso 1 1 calc R U . . .
H3B H 0.075697 0.273398 0.287499 0.049 Uiso 1 1 calc R U . . .
H3C H 0.040561 0.234697 0.166160 0.049 Uiso 1 1 calc R U . . .
C4 C -0.05034(16) 0.42484(14) 0.10284(12) 0.0317(3) Uani 1 1 d . . . . .
H4A H -0.023788 0.371850 0.052279 0.048 Uiso 1 1 calc R U . . .
H4B H -0.033847 0.503247 0.096184 0.048 Uiso 1 1 calc R U . . .
H4C H -0.145745 0.410257 0.090759 0.048 Uiso 1 1 calc R U . . .
C5 C 0.45108(15) 0.43748(13) 0.17079(11) 0.0270(3) Uani 1 1 d . . . . .
C6 C 0.43992(17) 0.31368(13) 0.18212(13) 0.0329(3) Uani 1 1 d . . . . .
H6A H 0.497792 0.304974 0.250695 0.049 Uiso 1 1 calc R U . . .
H6B H 0.467821 0.264533 0.130097 0.049 Uiso 1 1 calc R U . . .
H6C H 0.346970 0.292003 0.172844 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36437(18) 0.45461(14) 0.06448(12) 0.0348(4) Uani 1 1 d . . . . .
H7A H 0.394979 0.408423 0.012492 0.052 Uiso 1 1 calc R U . . .
H7B H 0.371333 0.535154 0.060166 0.052 Uiso 1 1 calc R U . . .
H7C H 0.270987 0.431288 0.052361 0.052 Uiso 1 1 calc R U . . .
C8 C 0.59581(16) 0.47704(15) 0.19297(14) 0.0372(4) Uani 1 1 d . . . . .
H8A H 0.630686 0.430637 0.143680 0.056 Uiso 1 1 calc R U . . .
H8B H 0.649405 0.468867 0.262792 0.056 Uiso 1 1 calc R U . . .
H8C H 0.600633 0.557136 0.186739 0.056 Uiso 1 1 calc R U . . .
C9 C 0.39775(15) 0.86483(12) 0.09951(12) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.54457(16) 0.84385(15) 0.11771(14) 0.0358(4) Uani 1 1 d . . . . .
H10A H 0.551636 0.769025 0.078691 0.054 Uiso 1 1 calc R U . . .
H10B H 0.591184 0.845999 0.191043 0.054 Uiso 1 1 calc R U . . .
H10C H 0.585384 0.903012 0.095114 0.054 Uiso 1 1 calc R U . . .
C11 C 0.32047(18) 0.85904(14) -0.01403(12) 0.0358(4) Uani 1 1 d . . . . .
H11A H 0.326035 0.783463 -0.052480 0.054 Uiso 1 1 calc R U . . .
H11B H 0.359078 0.917088 -0.039303 0.054 Uiso 1 1 calc R U . . .
H11C H 0.226545 0.872841 -0.023402 0.054 Uiso 1 1 calc R U . . .
C12 C 0.38474(17) 0.97846(13) 0.16335(13) 0.0321(3) Uani 1 1 d . . . . .
H12A H 0.423579 1.040216 0.142368 0.048 Uiso 1 1 calc R U . . .
H12B H 0.432280 0.978441 0.236182 0.048 Uiso 1 1 calc R U . . .
H12C H 0.289977 0.989815 0.152552 0.048 Uiso 1 1 calc R U . . .
C13 C -0.01910(14) 0.85885(12) 0.13757(12) 0.0263(3) Uani 1 1 d . . . . .
C14 C -0.07074(16) 0.77282(14) 0.18593(13) 0.0328(3) Uani 1 1 d . . . . .
H14A H -0.085887 0.697727 0.141121 0.049 Uiso 1 1 calc R U . . .
H14B H -0.155026 0.796562 0.194856 0.049 Uiso 1 1 calc R U . . .
H14C H -0.004556 0.768782 0.252946 0.049 Uiso 1 1 calc R U . . .
C15 C -0.12017(16) 0.86726(16) 0.03382(13) 0.0361(4) Uani 1 1 d . . . . .
H15A H -0.083727 0.920384 0.002477 0.054 Uiso 1 1 calc R U . . .
H15B H -0.203086 0.894866 0.042812 0.054 Uiso 1 1 calc R U . . .
H15C H -0.138990 0.791946 -0.010832 0.054 Uiso 1 1 calc R U . . .
C16 C 0.01573(18) 0.97432(14) 0.20912(15) 0.0396(4) Uani 1 1 d . . . . .
H16A H 0.052062 1.027552 0.177797 0.059 Uiso 1 1 calc R U . . .
H16B H 0.082612 0.966293 0.274701 0.059 Uiso 1 1 calc R U . . .
H16C H -0.065027 1.003509 0.220957 0.059 Uiso 1 1 calc R U . . .
C17 C 0.58233(15) 0.77578(14) 0.49752(12) 0.0300(3) Uani 1 1 d . . . . .
C18 C 0.66798(17) 0.86563(17) 0.58607(15) 0.0449(4) Uani 1 1 d . . . . .
H18A H 0.762587 0.856852 0.594437 0.067 Uiso 1 1 calc R U . . .
H18B H 0.652590 0.856564 0.649303 0.067 Uiso 1 1 calc R U . . .
H18C H 0.644111 0.941505 0.571681 0.067 Uiso 1 1 calc R U . . .
C19 C 0.61027(18) 0.65659(16) 0.52020(14) 0.0404(4) Uani 1 1 d . . . . .
H19A H 0.551864 0.600270 0.462962 0.061 Uiso 1 1 calc R U . . .
H19B H 0.592912 0.650233 0.583310 0.061 Uiso 1 1 calc R U . . .
H19C H 0.703988 0.642590 0.528921 0.061 Uiso 1 1 calc R U . . .
C20 C 0.60230(17) 0.78733(17) 0.39722(14) 0.0393(4) Uani 1 1 d . . . . .
H20A H 0.546285 0.728093 0.341572 0.059 Uiso 1 1 calc R U . . .
H20B H 0.696504 0.778843 0.404025 0.059 Uiso 1 1 calc R U . . .
H20C H 0.576967 0.862494 0.381553 0.059 Uiso 1 1 calc R U . . .
C21 C 0.16697(16) 0.79849(15) 0.54217(12) 0.0315(3) Uani 1 1 d . . . . .
C22 C 0.2475(2) 0.89961(18) 0.62012(15) 0.0497(5) Uani 1 1 d . . . . .
H22A H 0.342693 0.893198 0.629442 0.075 Uiso 1 1 calc R U . . .
H22B H 0.233734 0.900883 0.685815 0.075 Uiso 1 1 calc R U . . .
H22C H 0.218208 0.970108 0.595500 0.075 Uiso 1 1 calc R U . . .
C23 C 0.20995(19) 0.68671(17) 0.57654(14) 0.0414(4) Uani 1 1 d . . . . .
H23A H 0.156542 0.623125 0.524506 0.062 Uiso 1 1 calc R U . . .
H23B H 0.196153 0.685699 0.641902 0.062 Uiso 1 1 calc R U . . .
H23C H 0.304865 0.679276 0.585354 0.062 Uiso 1 1 calc R U . . .
C24 C 0.01764(18) 0.80957(19) 0.52117(15) 0.0460(4) Uani 1 1 d . . . . .
H24A H -0.032516 0.742935 0.471478 0.069 Uiso 1 1 calc R U . . .
H24B H -0.009277 0.878658 0.493210 0.069 Uiso 1 1 calc R U . . .
H24C H -0.001294 0.814229 0.585314 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Si1 O1 1.6078(10) . ?
Si1 O2 1.6143(10) . ?
Si1 O4 1.6254(10) . ?
Si1 O3 1.6353(10) . ?
Si2 O6 1.6108(10) . ?
Si2 O5 1.6131(10) . ?
Si2 O7 1.6292(10) . ?
Si2 O3 1.6296(10) . ?
Si3 O8 1.6072(11) . ?
Si3 O9 1.6121(10) . ?
Si3 O7 1.6309(10) . ?
Si3 O4 1.6321(10) . ?
O1 C1 1.4491(16) . ?
O2 C5 1.4451(17) . ?
O5 C9 1.4425(17) . ?
O6 C13 1.4518(16) . ?
O8 C17 1.4557(17) . ?
O9 C21 1.4461(18) . ?
C1 C4 1.520(2) . ?
C1 C2 1.523(2) . ?
C1 C3 1.524(2) . ?
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 1.520(2) . ?
C5 C7 1.523(2) . ?
C5 C6 1.525(2) . ?
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 C11 1.522(2) . ?
C9 C10 1.523(2) . ?
C9 C12 1.523(2) . ?
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 . ?
C13 C15 1.517(2) . ?
C13 C16 1.521(2) . ?
C13 C14 1.522(2) . ?
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 C18 1.517(2) . ?
C17 C19 1.524(2) . ?
C17 C20 1.524(2) . ?
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 C22 1.516(3) . ?
C21 C23 1.521(2) . ?
C21 C24 1.524(2) . ?
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 . ?

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
O1 Si1 O2 108.33(5) . . ?
O1 Si1 O4 113.68(5) . . ?
O2 Si1 O4 105.39(5) . . ?
O1 Si1 O3 110.81(5) . . ?
O2 Si1 O3 112.39(5) . . ?
O4 Si1 O3 106.18(5) . . ?
O6 Si2 O5 108.79(5) . . ?
O6 Si2 O7 111.84(5) . . ?
O5 Si2 O7 111.56(5) . . ?
O6 Si2 O3 111.98(5) . . ?
O5 Si2 O3 105.90(5) . . ?
O7 Si2 O3 106.63(5) . . ?
O8 Si3 O9 108.77(5) . . ?
O8 Si3 O7 113.11(6) . . ?
O9 Si3 O7 104.80(5) . . ?
O8 Si3 O4 111.17(6) . . ?
O9 Si3 O4 111.58(6) . . ?
O7 Si3 O4 107.27(5) . . ?
C1 O1 Si1 132.51(9) . . ?
C5 O2 Si1 130.69(9) . . ?
Si2 O3 Si1 128.19(6) . . ?
Si1 O4 Si3 130.76(6) . . ?
C9 O5 Si2 132.50(9) . . ?
C13 O6 Si2 132.64(9) . . ?
Si2 O7 Si3 132.10(6) . . ?
C17 O8 Si3 132.48(9) . . ?
C21 O9 Si3 131.50(10) . . ?
O1 C1 C4 108.83(12) . . ?
O1 C1 C2 109.76(12) . . ?
C4 C1 C2 112.07(13) . . ?
O1 C1 C3 104.65(11) . . ?
C4 C1 C3 110.60(13) . . ?
C2 C1 C3 110.65(13) . . ?
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 . . ?
O2 C5 C8 105.06(12) . . ?
O2 C5 C7 110.48(12) . . ?
C8 C5 C7 110.49(14) . . ?
O2 C5 C6 108.33(12) . . ?
C8 C5 C6 110.99(13) . . ?
C7 C5 C6 111.29(13) . . ?
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 . . ?
O5 C9 C11 107.37(12) . . ?
O5 C9 C10 105.32(12) . . ?
C11 C9 C10 111.28(13) . . ?
O5 C9 C12 111.00(12) . . ?
C11 C9 C12 111.36(13) . . ?
C10 C9 C12 110.31(13) . . ?
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 . . ?
O6 C13 C15 105.03(12) . . ?
O6 C13 C16 107.99(12) . . ?
C15 C13 C16 111.51(14) . . ?
O6 C13 C14 110.84(11) . . ?
C15 C13 C14 110.55(13) . . ?
C16 C13 C14 110.76(14) . . ?
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 . . ?
O8 C17 C18 104.90(12) . . ?
O8 C17 C19 108.76(13) . . ?
C18 C17 C19 110.99(15) . . ?
O8 C17 C20 109.72(12) . . ?
C18 C17 C20 111.26(15) . . ?
C19 C17 C20 111.01(14) . . ?
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 . . ?
O9 C21 C22 108.49(14) . . ?
O9 C21 C23 109.97(13) . . ?
C22 C21 C23 111.43(16) . . ?
O9 C21 C24 105.05(13) . . ?
C22 C21 C24 110.74(15) . . ?
C23 C21 C24 110.94(15) . . ?
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 . . ?

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
O2 Si1 O1 C1 -174.45(11) . . . . ?
O4 Si1 O1 C1 68.77(13) . . . . ?
O3 Si1 O1 C1 -50.72(13) . . . . ?
O1 Si1 O2 C5 55.49(13) . . . . ?
O4 Si1 O2 C5 177.49(12) . . . . ?
O3 Si1 O2 C5 -67.29(13) . . . . ?
O6 Si2 O3 Si1 -150.89(7) . . . . ?
O5 Si2 O3 Si1 90.68(8) . . . . ?
O7 Si2 O3 Si1 -28.26(9) . . . . ?
O1 Si1 O3 Si2 160.77(7) . . . . ?
O2 Si1 O3 Si2 -77.87(9) . . . . ?
O4 Si1 O3 Si2 36.87(9) . . . . ?
O1 Si1 O4 Si3 -143.97(8) . . . . ?
O2 Si1 O4 Si3 97.54(9) . . . . ?
O3 Si1 O4 Si3 -21.88(10) . . . . ?
O8 Si3 O4 Si1 -121.41(8) . . . . ?
O9 Si3 O4 Si1 116.97(9) . . . . ?
O7 Si3 O4 Si1 2.73(10) . . . . ?
O6 Si2 O5 C9 45.21(14) . . . . ?
O7 Si2 O5 C9 -78.64(13) . . . . ?
O3 Si2 O5 C9 165.74(12) . . . . ?
O5 Si2 O6 C13 -165.10(11) . . . . ?
O7 Si2 O6 C13 -41.42(13) . . . . ?
O3 Si2 O6 C13 78.20(13) . . . . ?
O6 Si2 O7 Si3 124.07(8) . . . . ?
O5 Si2 O7 Si3 -113.82(9) . . . . ?
O3 Si2 O7 Si3 1.35(10) . . . . ?
O8 Si3 O7 Si2 132.42(8) . . . . ?
O9 Si3 O7 Si2 -109.25(9) . . . . ?
O4 Si3 O7 Si2 9.47(10) . . . . ?
O9 Si3 O8 C17 174.62(13) . . . . ?
O7 Si3 O8 C17 -69.38(14) . . . . ?
O4 Si3 O8 C17 51.38(14) . . . . ?
O8 Si3 O9 C21 -44.42(15) . . . . ?
O7 Si3 O9 C21 -165.65(13) . . . . ?
O4 Si3 O9 C21 78.58(14) . . . . ?
Si1 O1 C1 C4 76.31(15) . . . . ?
Si1 O1 C1 C2 -46.67(17) . . . . ?
Si1 O1 C1 C3 -165.44(10) . . . . ?
Si1 O2 C5 C8 156.01(11) . . . . ?
Si1 O2 C5 C7 36.83(18) . . . . ?
Si1 O2 C5 C6 -85.32(15) . . . . ?
Si2 O5 C9 C11 -92.17(15) . . . . ?
Si2 O5 C9 C10 149.14(11) . . . . ?
Si2 O5 C9 C12 29.75(19) . . . . ?
Si2 O6 C13 C15 -159.37(11) . . . . ?
Si2 O6 C13 C16 81.53(16) . . . . ?
Si2 O6 C13 C14 -39.95(18) . . . . ?
Si3 O8 C17 C18 163.61(12) . . . . ?
Si3 O8 C17 C19 -77.58(16) . . . . ?
Si3 O8 C17 C20 44.01(19) . . . . ?
Si3 O9 C21 C22 81.86(17) . . . . ?
Si3 O9 C21 C23 -40.2(2) . . . . ?
Si3 O9 C21 C24 -159.68(12) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2156306'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 Na2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 Na2 O26 Si6 Ti2'
_chemical_formula_weight         1754.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   13.4625(5)
_cell_length_b                   23.7520(9)
_cell_length_c                   31.8025(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.8591(8)
_cell_angle_gamma                90
_cell_volume                     10019.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.10

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_T_max  0.7453
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            74582
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9927
_reflns_number_gt                9156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+10.4336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9927
_refine_ls_number_parameters     815
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2156305'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 K2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 K2 O26 Si6 Ti2'
_chemical_formula_weight         1786.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9466(4)
_cell_length_b                   22.9279(6)
_cell_length_c                   16.8771(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.6892(5)
_cell_angle_gamma                90
_cell_volume                     5112.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.370
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            58214
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11278
_reflns_number_gt                9788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+3.1650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmalp
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11278
_refine_ls_number_parameters     641
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.41400(2) 0.43275(2) 0.32490(2) 0.01550(7) Uani 1 1 d . . . . .
K1 K 0.39177(3) 0.46406(2) 0.54137(2) 0.02469(9) Uani 1 1 d . . . . .
Si1 Si 0.18415(3) 0.43388(2) 0.34827(3) 0.02159(10) Uani 1 1 d . . . . .
Si2 Si 0.48482(3) 0.55417(2) 0.24843(3) 0.01786(9) Uani 1 1 d . . . . .
Si3 Si 0.50194(3) 0.31112(2) 0.25112(3) 0.01739(9) Uani 1 1 d . . . . .
O1 O 0.47880(9) 0.44737(5) 0.42493(7) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.27756(9) 0.42449(5) 0.31425(8) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.07973(9) 0.44682(5) 0.27330(8) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.20261(9) 0.48856(5) 0.41458(7) 0.0245(2) Uani 1 1 d . . . . .
O5 O 0.17943(10) 0.37629(5) 0.40291(9) 0.0318(3) Uani 1 1 d . . . . .
O6 O 0.42731(9) 0.49599(5) 0.25983(7) 0.0251(2) Uani 1 1 d . . . . .
O7 O 0.46891(9) 0.60139(5) 0.31571(7) 0.0227(2) Uani 1 1 d . . . . .
O8 O 0.44762(9) 0.57765(5) 0.15279(7) 0.0216(2) Uani 1 1 d . . . . .
O9 O 0.60742(9) 0.54522(5) 0.27857(7) 0.0256(3) Uani 1 1 d . . . . .
O10 O 0.46390(9) 0.36644(5) 0.29047(7) 0.0233(2) Uani 1 1 d . . . . .
O11 O 0.46404(9) 0.31142(5) 0.14911(7) 0.0226(2) Uani 1 1 d . . . . .
O12 O 0.62436(8) 0.31473(5) 0.27998(7) 0.0224(2) Uani 1 1 d . . . . .
O13 O 0.46142(9) 0.25048(5) 0.27949(7) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.04146(14) 0.42387(8) 0.18889(12) 0.0299(4) Uani 1 1 d . . . . .
C2 C -0.07093(16) 0.43761(12) 0.15892(15) 0.0478(6) Uani 1 1 d . . . . .
H2A H -0.100969 0.424264 0.101066 0.072 Uiso 1 1 calc R U . . .
H2B H -0.080699 0.479796 0.161643 0.072 Uiso 1 1 calc R U . . .
H2C H -0.103697 0.417624 0.194713 0.072 Uiso 1 1 calc R U . . .
C3 C 0.09420(16) 0.45497(10) 0.13449(12) 0.0384(4) Uani 1 1 d . . . . .
H3A H 0.068306 0.439943 0.077192 0.058 Uiso 1 1 calc R U . . .
H3B H 0.167284 0.448007 0.156958 0.058 Uiso 1 1 calc R U . . .
H3C H 0.080919 0.496949 0.134348 0.058 Uiso 1 1 calc R U . . .
C4 C 0.05908(17) 0.35832(9) 0.18964(14) 0.0409(5) Uani 1 1 d . . . . .
H4A H 0.031542 0.343044 0.132582 0.061 Uiso 1 1 calc R U . . .
H4B H 0.025170 0.339410 0.225458 0.061 Uiso 1 1 calc R U . . .
H4C H 0.131881 0.350308 0.211352 0.061 Uiso 1 1 calc R U . . .
C5 C 0.18085(14) 0.55036(7) 0.39907(11) 0.0260(4) Uani 1 1 d . . . . .
C6 C 0.21028(16) 0.57025(8) 0.32435(13) 0.0338(4) Uani 1 1 d . . . . .
H6A H 0.170431 0.548770 0.274466 0.051 Uiso 1 1 calc R U . . .
H6B H 0.282460 0.562719 0.334820 0.051 Uiso 1 1 calc R U . . .
H6C H 0.196976 0.612113 0.315475 0.051 Uiso 1 1 calc R U . . .
C7 C 0.06885(16) 0.56037(9) 0.38436(15) 0.0406(5) Uani 1 1 d . . . . .
H7A H 0.053731 0.602082 0.375884 0.061 Uiso 1 1 calc R U . . .
H7B H 0.051434 0.546769 0.433082 0.061 Uiso 1 1 calc R U . . .
H7C H 0.029109 0.538708 0.334617 0.061 Uiso 1 1 calc R U . . .
C8 C 0.24448(18) 0.58172(9) 0.47783(13) 0.0423(5) Uani 1 1 d D . . . .
H8A H 0.3165(4) 0.5754(7) 0.4859(11) 0.064 Uiso 1 1 d D U . . .
H8B H 0.2294(13) 0.6235(2) 0.4706(11) 0.064 Uiso 1 1 d D U . . .
H8C H 0.2285(12) 0.5675(7) 0.5269(7) 0.064 Uiso 1 1 d D U . . .
C9 C 0.1159(6) 0.3610(3) 0.4534(5) 0.0401(7) Uani 0.554(4) 1 d D U P A 1
C10 C 0.0061(6) 0.3788(3) 0.4119(6) 0.0420(11) Uani 0.554(4) 1 d D U P A 1
H10A H 0.002306 0.421076 0.402540 0.063 Uiso 0.554(4) 1 calc R U P A 1
H10B H -0.033624 0.368297 0.448337 0.063 Uiso 0.554(4) 1 calc R U P A 1
H10C H -0.021211 0.358609 0.358223 0.063 Uiso 0.554(4) 1 calc R U P A 1
C11 C 0.1549(7) 0.3929(2) 0.5381(4) 0.0408(10) Uani 0.554(4) 1 d D U P A 1
H11A H 0.150440 0.435128 0.528720 0.061 Uiso 0.554(4) 1 calc R U P A 1
H11B H 0.225605 0.381990 0.566458 0.061 Uiso 0.554(4) 1 calc R U P A 1
H11C H 0.113623 0.381814 0.572962 0.061 Uiso 0.554(4) 1 calc R U P A 1
C12 C 0.1252(4) 0.2949(2) 0.4641(3) 0.0456(10) Uani 0.554(4) 1 d D U P A 1
H12A H 0.080696 0.281400 0.494975 0.068 Uiso 0.554(4) 1 calc R U P A 1
H12B H 0.195413 0.284711 0.495230 0.068 Uiso 0.554(4) 1 calc R U P A 1
H12C H 0.105433 0.276280 0.408961 0.068 Uiso 0.554(4) 1 calc R U P A 1
C9A C 0.1095(8) 0.3597(4) 0.4459(6) 0.0410(7) Uani 0.446(4) 1 d D U P A 2
C10A C 0.0086(7) 0.3915(3) 0.4083(7) 0.0398(12) Uani 0.446(4) 1 d D U P A 2
H10D H -0.019453 0.382230 0.348635 0.060 Uiso 0.446(4) 1 calc R U P A 2
H10E H 0.019499 0.433686 0.415298 0.060 Uiso 0.446(4) 1 calc R U P A 2
H10F H -0.038970 0.379008 0.436949 0.060 Uiso 0.446(4) 1 calc R U P A 2
C11A C 0.1548(9) 0.3779(3) 0.5371(6) 0.0477(12) Uani 0.446(4) 1 d D U P A 2
H11D H 0.162939 0.420428 0.540396 0.072 Uiso 0.446(4) 1 calc R U P A 2
H11E H 0.221047 0.359324 0.561404 0.072 Uiso 0.446(4) 1 calc R U P A 2
H11F H 0.109710 0.365846 0.568216 0.072 Uiso 0.446(4) 1 calc R U P A 2
C12A C 0.0954(6) 0.2938(3) 0.4348(5) 0.0475(11) Uani 0.446(4) 1 d D U P A 2
H12D H 0.062936 0.284803 0.375415 0.071 Uiso 0.446(4) 1 calc R U P A 2
H12E H 0.052769 0.279752 0.466961 0.071 Uiso 0.446(4) 1 calc R U P A 2
H12F H 0.161607 0.274555 0.454757 0.071 Uiso 0.446(4) 1 calc R U P A 2
C13 C 0.4833(4) 0.6638(4) 0.3255(3) 0.0284(5) Uani 0.554(4) 1 d D U P A 1
C14 C 0.5129(4) 0.69040(18) 0.2555(3) 0.0418(8) Uani 0.554(4) 1 d D U P A 1
H14A H 0.570649 0.669066 0.248689 0.063 Uiso 0.554(4) 1 calc R U P A 1
H14B H 0.531695 0.731313 0.268548 0.063 Uiso 0.554(4) 1 calc R U P A 1
H14C H 0.455680 0.688185 0.203499 0.063 Uiso 0.554(4) 1 calc R U P A 1
C15 C 0.3852(2) 0.69103(14) 0.3296(3) 0.0303(7) Uani 0.554(4) 1 d D U P A 1
H15A H 0.393613 0.733399 0.335896 0.045 Uiso 0.554(4) 1 calc R U P A 1
H15B H 0.368896 0.675035 0.377626 0.045 Uiso 0.554(4) 1 calc R U P A 1
H15C H 0.330179 0.682184 0.278051 0.045 Uiso 0.554(4) 1 calc R U P A 1
C16 C 0.5662(3) 0.67228(18) 0.4099(3) 0.0374(7) Uani 0.554(4) 1 d D U P A 1
H16A H 0.576122 0.714051 0.422073 0.056 Uiso 0.554(4) 1 calc R U P A 1
H16B H 0.629514 0.655049 0.407582 0.056 Uiso 0.554(4) 1 calc R U P A 1
H16C H 0.545886 0.653185 0.453991 0.056 Uiso 0.554(4) 1 calc R U P A 1
C13A C 0.4877(5) 0.6636(5) 0.3230(4) 0.0292(6) Uani 0.446(4) 1 d D U P A 2
C14A C 0.5633(4) 0.68394(19) 0.2809(3) 0.0268(8) Uani 0.446(4) 1 d D U P A 2
H14D H 0.537813 0.674327 0.221240 0.040 Uiso 0.446(4) 1 calc R U P A 2
H14E H 0.628338 0.664353 0.306744 0.040 Uiso 0.446(4) 1 calc R U P A 2
H14F H 0.572560 0.726232 0.287705 0.040 Uiso 0.446(4) 1 calc R U P A 2
C15A C 0.3862(3) 0.6919(2) 0.2801(4) 0.0407(9) Uani 0.446(4) 1 d D U P A 2
H15D H 0.364317 0.682430 0.220332 0.061 Uiso 0.446(4) 1 calc R U P A 2
H15E H 0.392450 0.734280 0.287318 0.061 Uiso 0.446(4) 1 calc R U P A 2
H15F H 0.336229 0.677249 0.304863 0.061 Uiso 0.446(4) 1 calc R U P A 2
C16A C 0.5270(4) 0.6771(2) 0.4161(3) 0.0344(7) Uani 0.446(4) 1 d D U P A 2
H16D H 0.534321 0.719438 0.424274 0.052 Uiso 0.446(4) 1 calc R U P A 2
H16E H 0.592889 0.658348 0.441168 0.052 Uiso 0.446(4) 1 calc R U P A 2
H16F H 0.479041 0.662376 0.442947 0.052 Uiso 0.446(4) 1 calc R U P A 2
C21 C 0.6699(4) 0.5139(2) 0.2380(3) 0.0290(6) Uani 0.624(5) 1 d D U P B 1
C22 C 0.7219(4) 0.56076(17) 0.2047(3) 0.0426(8) Uani 0.624(5) 1 d D U P B 1
H22A H 0.765008 0.542781 0.175656 0.064 Uiso 0.624(5) 1 calc R U P B 1
H22B H 0.763696 0.584591 0.251230 0.064 Uiso 0.624(5) 1 calc R U P B 1
H22C H 0.671067 0.585474 0.165609 0.064 Uiso 0.624(5) 1 calc R U P B 1
C23 C 0.6076(3) 0.47359(18) 0.1677(3) 0.0340(8) Uani 0.624(5) 1 d D U P B 1
H23A H 0.559295 0.496902 0.124254 0.051 Uiso 0.624(5) 1 calc R U P B 1
H23B H 0.570762 0.445271 0.190464 0.051 Uiso 0.624(5) 1 calc R U P B 1
H23C H 0.653027 0.452885 0.143418 0.051 Uiso 0.624(5) 1 calc R U P B 1
C24 C 0.7447(3) 0.47792(18) 0.3057(2) 0.0382(8) Uani 0.624(5) 1 d D U P B 1
H24A H 0.708256 0.447557 0.325270 0.057 Uiso 0.624(5) 1 calc R U P B 1
H24B H 0.780407 0.503295 0.352603 0.057 Uiso 0.624(5) 1 calc R U P B 1
H24C H 0.793785 0.459707 0.282829 0.057 Uiso 0.624(5) 1 calc R U P B 1
C21A C 0.6734(7) 0.5212(3) 0.2341(5) 0.0307(7) Uani 0.376(5) 1 d D U P B 2
C22A C 0.6856(5) 0.5651(2) 0.1697(4) 0.0295(9) Uani 0.376(5) 1 d D U P B 2
H22D H 0.729257 0.548402 0.140118 0.044 Uiso 0.376(5) 1 calc R U P B 2
H22E H 0.716278 0.600964 0.198239 0.044 Uiso 0.376(5) 1 calc R U P B 2
H22F H 0.619052 0.573982 0.129420 0.044 Uiso 0.376(5) 1 calc R U P B 2
C23A C 0.6261(6) 0.4651(3) 0.1911(5) 0.0342(11) Uani 0.376(5) 1 d D U P B 2
H23D H 0.558570 0.473430 0.151947 0.051 Uiso 0.376(5) 1 calc R U P B 2
H23E H 0.620409 0.437018 0.233139 0.051 Uiso 0.376(5) 1 calc R U P B 2
H23F H 0.668688 0.448657 0.160406 0.051 Uiso 0.376(5) 1 calc R U P B 2
C24A C 0.7744(5) 0.5097(3) 0.2998(3) 0.0444(10) Uani 0.376(5) 1 d D U P B 2
H24D H 0.819668 0.490438 0.273897 0.067 Uiso 0.376(5) 1 calc R U P B 2
H24E H 0.764681 0.484437 0.343433 0.067 Uiso 0.376(5) 1 calc R U P B 2
H24F H 0.804456 0.546733 0.324646 0.067 Uiso 0.376(5) 1 calc R U P B 2
C17 C 0.35188(13) 0.57172(8) 0.08625(10) 0.0248(3) Uani 1 1 d . . . . .
C18 C 0.34348(18) 0.51043(9) 0.05024(13) 0.0426(5) Uani 1 1 d . . . . .
H18A H 0.279855 0.506695 0.003968 0.064 Uiso 1 1 calc R U . . .
H18B H 0.344596 0.482009 0.093902 0.064 Uiso 1 1 calc R U . . .
H18C H 0.400560 0.503079 0.029645 0.064 Uiso 1 1 calc R U . . .
C19 C 0.35538(17) 0.61629(9) 0.02090(12) 0.0384(5) Uani 1 1 d . . . . .
H19A H 0.413338 0.608107 0.001746 0.058 Uiso 1 1 calc R U . . .
H19B H 0.362335 0.655453 0.045340 0.058 Uiso 1 1 calc R U . . .
H19C H 0.292736 0.614109 -0.026648 0.058 Uiso 1 1 calc R U . . .
C20 C 0.26413(15) 0.58361(12) 0.11878(13) 0.0433(5) Uani 1 1 d . . . . .
H20A H 0.200212 0.580398 0.072710 0.065 Uiso 1 1 calc R U . . .
H20B H 0.270556 0.623025 0.142384 0.065 Uiso 1 1 calc R U . . .
H20C H 0.264964 0.555094 0.162248 0.065 Uiso 1 1 calc R U . . .
C25 C 0.36522(13) 0.30263(7) 0.08917(10) 0.0239(3) Uani 1 1 d . . . . .
C26 C 0.28322(14) 0.32874(10) 0.12014(13) 0.0367(4) Uani 1 1 d . . . . .
H26A H 0.297688 0.370120 0.133097 0.055 Uiso 1 1 calc R U . . .
H26B H 0.281944 0.308099 0.170644 0.055 Uiso 1 1 calc R U . . .
H26C H 0.217300 0.324790 0.076607 0.055 Uiso 1 1 calc R U . . .
C27 C 0.36740(16) 0.33385(9) 0.01002(12) 0.0358(4) Uani 1 1 d . . . . .
H27A H 0.420435 0.316814 -0.009285 0.054 Uiso 1 1 calc R U . . .
H27B H 0.381503 0.375362 0.022072 0.054 Uiso 1 1 calc R U . . .
H27C H 0.301649 0.329439 -0.033597 0.054 Uiso 1 1 calc R U . . .
C28 C 0.34884(15) 0.23750(8) 0.07398(11) 0.0313(4) Uani 1 1 d . . . . .
H28A H 0.282380 0.230722 0.032276 0.047 Uiso 1 1 calc R U . . .
H28B H 0.351809 0.218078 0.126440 0.047 Uiso 1 1 calc R U . . .
H28C H 0.401751 0.221695 0.053416 0.047 Uiso 1 1 calc R U . . .
C29 C 0.69664(12) 0.28117(8) 0.25424(11) 0.0242(3) Uani 1 1 d . . . . .
C30 C 0.70993(18) 0.30997(10) 0.17737(14) 0.0423(5) Uani 1 1 d . . . . .
H30A H 0.759583 0.288011 0.159355 0.063 Uiso 1 1 calc R U . . .
H30B H 0.733861 0.350073 0.190982 0.063 Uiso 1 1 calc R U . . .
H30C H 0.644928 0.310411 0.132193 0.063 Uiso 1 1 calc R U . . .
C31 C 0.66287(17) 0.21848(9) 0.23485(16) 0.0435(5) Uani 1 1 d . . . . .
H31A H 0.598918 0.217548 0.188525 0.065 Uiso 1 1 calc R U . . .
H31B H 0.653251 0.200473 0.284424 0.065 Uiso 1 1 calc R U . . .
H31C H 0.714613 0.196866 0.219063 0.065 Uiso 1 1 calc R U . . .
C32 C 0.79360(16) 0.28381(13) 0.32787(14) 0.0535(7) Uani 1 1 d . . . . .
H32A H 0.847640 0.263471 0.313569 0.080 Uiso 1 1 calc R U . . .
H32B H 0.782852 0.265027 0.376505 0.080 Uiso 1 1 calc R U . . .
H32C H 0.812956 0.324633 0.341130 0.080 Uiso 1 1 calc R U . . .
C33 C 0.46167(14) 0.23240(8) 0.36171(11) 0.0276(4) Uani 1 1 d . . . . .
C34 C 0.36353(15) 0.25352(9) 0.37364(12) 0.0359(4) Uani 1 1 d . . . . .
H34A H 0.362623 0.296255 0.374147 0.054 Uiso 1 1 calc R U . . .
H34B H 0.359143 0.238724 0.426849 0.054 Uiso 1 1 calc R U . . .
H34C H 0.305755 0.239151 0.327597 0.054 Uiso 1 1 calc R U . . .
C35 C 0.55368(16) 0.25700(10) 0.42927(12) 0.0397(5) Uani 1 1 d . . . . .
H35A H 0.615562 0.244551 0.418477 0.060 Uiso 1 1 calc R U . . .
H35B H 0.554463 0.242555 0.484131 0.060 Uiso 1 1 calc R U . . .
H35C H 0.550107 0.299690 0.428618 0.060 Uiso 1 1 calc R U . . .
C36 C 0.46688(19) 0.16609(9) 0.36189(15) 0.0449(5) Uani 1 1 d . . . . .
H36A H 0.408220 0.150574 0.317742 0.067 Uiso 1 1 calc R U . . .
H36B H 0.466578 0.151281 0.416283 0.067 Uiso 1 1 calc R U . . .
H36C H 0.529206 0.153710 0.351767 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 1.6737(11) . ?
Ti1 O10 1.8419(11) . ?
Ti1 O2 1.8627(12) . ?
Ti1 O6 1.8637(11) . ?
Ti1 K1 3.7566(4) 3_666 ?
Ti1 K1 3.8320(4) . ?
K1 O1 2.6478(12) . ?
K1 O1 2.6547(13) 3_666 ?
K1 O4 2.8699(13) . ?
K1 O7 2.9735(12) 3_666 ?
K1 O9 3.0428(12) 3_666 ?
K1 C16 3.238(4) 3_666 ?
K1 C8 3.352(2) . ?
K1 C16A 3.429(5) 3_666 ?
K1 Si2 3.4365(5) 3_666 ?
K1 Si1 3.6656(6) . ?
K1 H8A 2.803(14) . ?
Si1 O2 1.5977(12) . ?
Si1 O3 1.6214(13) . ?
Si1 O5 1.6240(13) . ?
Si1 O4 1.6450(12) . ?
Si2 O6 1.5995(12) . ?
Si2 O8 1.6210(11) . ?
Si2 O9 1.6330(13) . ?
Si2 O7 1.6348(11) . ?
Si3 O10 1.5991(11) . ?
Si3 O12 1.6205(12) . ?
Si3 O13 1.6296(12) . ?
Si3 O11 1.6309(12) . ?
O3 C1 1.450(2) . ?
O4 C5 1.455(2) . ?
O5 C9A 1.441(13) . ?
O5 C9 1.455(10) . ?
O7 C13 1.446(9) . ?
O7 C13A 1.449(11) . ?
O8 C17 1.450(2) . ?
O9 C21 1.458(7) . ?
O9 C21A 1.469(12) . ?
O11 C25 1.4387(19) . ?
O12 C29 1.4414(19) . ?
O13 C33 1.447(2) . ?
C1 C2 1.518(3) . ?
C1 C4 1.522(3) . ?
C1 C3 1.525(3) . ?
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 1.516(2) . ?
C5 C7 1.518(3) . ?
C5 C8 1.522(3) . ?
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 0.9802(10) . ?
C8 H8B 0.9802(10) . ?
C8 H8C 0.9802(10) . ?
C9 C10 1.522(6) . ?
C9 C12 1.527(6) . ?
C9 C11 1.541(5) . ?
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 . ?
C9A C11A 1.523(7) . ?
C9A C12A 1.527(6) . ?
C9A C10A 1.531(6) . ?
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 . ?
C13 C14 1.501(6) . ?
C13 C15 1.525(6) . ?
C13 C16 1.532(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 . ?
C13A C15A 1.513(7) . ?
C13A C16A 1.521(7) . ?
C13A C14A 1.521(7) . ?
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 . ?
C21 C22 1.503(5) . ?
C21 C24 1.520(5) . ?
C21 C23 1.536(5) . ?
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 . ?
C21A C24A 1.511(7) . ?
C21A C23A 1.519(7) . ?
C21A C22A 1.530(7) . ?
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 . ?
C17 C19 1.516(2) . ?
C17 C20 1.518(3) . ?
C17 C18 1.521(3) . ?
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 . ?
C25 C28 1.520(2) . ?
C25 C26 1.524(3) . ?
C25 C27 1.524(2) . ?
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 C31 1.515(3) . ?
C29 C32 1.516(3) . ?
C29 C30 1.519(3) . ?
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 C36 1.522(3) . ?
C33 C34 1.525(3) . ?
C33 C35 1.525(2) . ?
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_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
O1 Ti1 O10 110.30(6) . . ?
O1 Ti1 O2 108.81(6) . . ?
O10 Ti1 O2 111.30(5) . . ?
O1 Ti1 O6 108.36(6) . . ?
O10 Ti1 O6 109.71(5) . . ?
O2 Ti1 O6 108.29(6) . . ?
O1 Ti1 K1 38.32(4) . 3_666 ?
O10 Ti1 K1 115.90(4) . 3_666 ?
O2 Ti1 K1 129.77(4) . 3_666 ?
O6 Ti1 K1 71.05(4) . 3_666 ?
O1 Ti1 K1 35.25(4) . . ?
O10 Ti1 K1 127.56(4) . . ?
O2 Ti1 K1 73.67(4) . . ?
O6 Ti1 K1 118.02(4) . . ?
K1 Ti1 K1 64.675(10) 3_666 . ?
O1 K1 O1 80.08(4) . 3_666 ?
O1 K1 O4 90.31(4) . . ?
O1 K1 O4 114.17(4) 3_666 . ?
O1 K1 O7 101.15(4) . 3_666 ?
O1 K1 O7 89.40(4) 3_666 3_666 ?
O4 K1 O7 155.40(4) . 3_666 ?
O1 K1 O9 151.08(4) . 3_666 ?
O1 K1 O9 93.14(4) 3_666 3_666 ?
O4 K1 O9 117.82(3) . 3_666 ?
O7 K1 O9 50.37(3) 3_666 3_666 ?
O1 K1 C16 87.72(9) . 3_666 ?
O1 K1 C16 128.95(8) 3_666 3_666 ?
O4 K1 C16 115.27(7) . 3_666 ?
O7 K1 C16 44.65(7) 3_666 3_666 ?
O9 K1 C16 74.71(8) 3_666 3_666 ?
O1 K1 C8 104.98(5) . . ?
O1 K1 C8 75.99(5) 3_666 . ?
O4 K1 C8 44.04(4) . . ?
O7 K1 C8 147.13(4) 3_666 . ?
O9 K1 C8 100.46(5) 3_666 . ?
C16 K1 C8 154.27(9) 3_666 . ?
O1 K1 C16A 79.60(8) . 3_666 ?
O1 K1 C16A 121.40(10) 3_666 3_666 ?
O4 K1 C16A 120.26(9) . 3_666 ?
O7 K1 C16A 42.91(8) 3_666 3_666 ?
O9 K1 C16A 80.20(8) 3_666 3_666 ?
C16 K1 C16A 9.78(9) 3_666 3_666 ?
C8 K1 C16A 162.61(10) . 3_666 ?
O1 K1 Si2 123.48(3) . 3_666 ?
O1 K1 Si2 77.91(3) 3_666 3_666 ?
O4 K1 Si2 146.12(3) . 3_666 ?
O7 K1 Si2 28.39(2) 3_666 3_666 ?
O9 K1 Si2 28.37(2) 3_666 3_666 ?
C16 K1 Si2 68.30(7) 3_666 3_666 ?
C8 K1 Si2 118.75(4) . 3_666 ?
O1 K1 Si1 74.47(3) . . ?
O1 K1 Si1 128.61(3) 3_666 . ?
O4 K1 Si1 25.65(2) . . ?
O7 K1 Si1 138.64(3) 3_666 . ?
O9 K1 Si1 128.60(3) 3_666 . ?
C16 K1 Si1 94.06(7) 3_666 . ?
C8 K1 Si1 68.83(4) . . ?
C16A K1 Si1 96.99(8) 3_666 . ?
Si2 K1 Si1 152.439(15) 3_666 . ?
O1 K1 Ti1 97.07(3) . 3_666 ?
O1 K1 Ti1 23.01(2) 3_666 3_666 ?
O4 K1 Ti1 129.66(3) . 3_666 ?
O7 K1 Ti1 70.89(2) 3_666 3_666 ?
O9 K1 Ti1 70.90(3) 3_666 3_666 ?
C16 K1 Ti1 114.73(7) 3_666 3_666 ?
C8 K1 Ti1 86.29(4) . 3_666 ?
Si2 K1 Ti1 55.260(10) 3_666 3_666 ?
Si1 K1 Ti1 149.901(13) . 3_666 ?
O1 K1 Ti1 21.40(3) . . ?
O1 K1 Ti1 95.19(3) 3_666 . ?
O4 K1 Ti1 70.22(2) . . ?
O7 K1 Ti1 116.57(2) 3_666 . ?
O9 K1 Ti1 164.48(3) 3_666 . ?
C16 K1 Ti1 89.88(8) 3_666 . ?
C8 K1 Ti1 94.26(4) . . ?
C16A K1 Ti1 84.28(7) 3_666 . ?
Si2 K1 Ti1 142.624(14) 3_666 . ?
Si1 K1 Ti1 53.072(9) . . ?
Ti1 K1 Ti1 115.325(10) 3_666 . ?
O1 K1 H8A 95.5(3) . . ?
O1 K1 H8A 62.1(2) 3_666 . ?
O4 K1 H8A 54.3(3) . . ?
O7 K1 H8A 143.9(4) 3_666 . ?
O9 K1 H8A 106.1(3) 3_666 . ?
C16 K1 H8A 169.0(2) 3_666 . ?
C8 K1 H8A 15.23(15) . . ?
C16A K1 H8A 173.0(4) 3_666 . ?
Si2 K1 H8A 117.7(4) 3_666 . ?
Si1 K1 H8A 76.7(3) . . ?
Ti1 K1 H8A 75.4(3) 3_666 . ?
Ti1 K1 H8A 89.3(3) . . ?
O2 Si1 O3 112.10(7) . . ?
O2 Si1 O5 106.29(7) . . ?
O3 Si1 O5 113.72(7) . . ?
O2 Si1 O4 112.29(7) . . ?
O3 Si1 O4 107.28(6) . . ?
O5 Si1 O4 105.03(7) . . ?
O2 Si1 K1 80.92(5) . . ?
O3 Si1 K1 156.26(5) . . ?
O5 Si1 K1 79.21(5) . . ?
O4 Si1 K1 49.04(4) . . ?
O6 Si2 O8 112.58(6) . . ?
O6 Si2 O9 111.91(7) . . ?
O8 Si2 O9 108.72(6) . . ?
O6 Si2 O7 106.49(6) . . ?
O8 Si2 O7 113.60(6) . . ?
O9 Si2 O7 103.20(6) . . ?
O6 Si2 K1 83.05(5) . 3_666 ?
O8 Si2 K1 164.35(5) . 3_666 ?
O9 Si2 K1 62.30(4) . 3_666 ?
O7 Si2 K1 59.87(4) . 3_666 ?
O10 Si3 O12 107.01(6) . . ?
O10 Si3 O13 111.24(6) . . ?
O12 Si3 O13 112.73(6) . . ?
O10 Si3 O11 113.37(6) . . ?
O12 Si3 O11 105.72(6) . . ?
O13 Si3 O11 106.75(6) . . ?
Ti1 O1 K1 123.35(6) . . ?
Ti1 O1 K1 118.66(6) . 3_666 ?
K1 O1 K1 99.92(4) . 3_666 ?
Si1 O2 Ti1 151.28(8) . . ?
C1 O3 Si1 130.98(11) . . ?
C5 O4 Si1 129.91(11) . . ?
C5 O4 K1 114.44(9) . . ?
Si1 O4 K1 105.32(6) . . ?
C9A O5 Si1 131.1(3) . . ?
C9 O5 Si1 132.2(3) . . ?
Si2 O6 Ti1 150.24(8) . . ?
C13 O7 Si2 133.6(2) . . ?
C13A O7 Si2 130.6(3) . . ?
C13 O7 K1 112.1(2) . 3_666 ?
Si2 O7 K1 91.74(5) . 3_666 ?
C17 O8 Si2 131.43(10) . . ?
C21 O9 Si2 129.75(19) . . ?
C21A O9 Si2 130.8(3) . . ?
C21 O9 K1 128.51(18) . 3_666 ?
Si2 O9 K1 89.33(5) . 3_666 ?
Si3 O10 Ti1 174.21(8) . . ?
C25 O11 Si3 130.93(11) . . ?
C29 O12 Si3 130.80(10) . . ?
C33 O13 Si3 129.17(10) . . ?
O3 C1 C2 105.53(15) . . ?
O3 C1 C4 110.03(16) . . ?
C2 C1 C4 110.75(17) . . ?
O3 C1 C3 108.97(15) . . ?
C2 C1 C3 110.38(18) . . ?
C4 C1 C3 111.03(17) . . ?
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 . . ?
O4 C5 C6 110.25(14) . . ?
O4 C5 C7 108.72(15) . . ?
C6 C5 C7 110.92(16) . . ?
O4 C5 C8 105.86(14) . . ?
C6 C5 C8 110.30(17) . . ?
C7 C5 C8 110.66(16) . . ?
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 K1 91.45(11) . . ?
C5 C8 H8A 109.7(11) . . ?
K1 C8 H8A 48.7(9) . . ?
C5 C8 H8B 108.2(11) . . ?
K1 C8 H8B 155.7(10) . . ?
H8A C8 H8B 109.39(16) . . ?
C5 C8 H8C 110.8(11) . . ?
K1 C8 H8C 75.2(9) . . ?
H8A C8 H8C 109.41(16) . . ?
H8B C8 H8C 109.39(16) . . ?
O5 C9 C10 112.2(6) . . ?
O5 C9 C12 105.3(5) . . ?
C10 C9 C12 110.8(5) . . ?
O5 C9 C11 109.2(6) . . ?
C10 C9 C11 107.7(5) . . ?
C12 C9 C11 111.7(5) . . ?
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 . . ?
O5 C9A C11A 107.9(7) . . ?
O5 C9A C12A 106.3(7) . . ?
C11A C9A C12A 113.1(6) . . ?
O5 C9A C10A 110.2(8) . . ?
C11A C9A C10A 108.5(6) . . ?
C12A C9A C10A 110.8(6) . . ?
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 . . ?
O7 C13 C14 112.0(4) . . ?
O7 C13 C15 108.5(4) . . ?
C14 C13 C15 110.3(5) . . ?
O7 C13 C16 105.5(4) . . ?
C14 C13 C16 111.3(5) . . ?
C15 C13 C16 109.0(4) . . ?
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 K1 97.7(4) . 3_666 ?
C13 C16 H16A 109.5 . . ?
K1 C16 H16A 152.7 3_666 . ?
C13 C16 H16B 109.5 . . ?
K1 C16 H16B 61.9 3_666 . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
K1 C16 H16C 56.5 3_666 . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C13A C15A 105.4(5) . . ?
O7 C13A C16A 106.5(5) . . ?
C15A C13A C16A 112.3(6) . . ?
O7 C13A C14A 113.3(6) . . ?
C15A C13A C14A 109.1(5) . . ?
C16A C13A C14A 110.2(6) . . ?
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 . . ?
K1 C16A H16D 153.1 3_666 . ?
C13A C16A H16E 109.5 . . ?
K1 C16A H16E 45.0 3_666 . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
K1 C16A H16F 78.8 3_666 . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O9 C21 C22 104.8(3) . . ?
O9 C21 C24 106.5(3) . . ?
C22 C21 C24 111.8(4) . . ?
O9 C21 C23 112.6(4) . . ?
C22 C21 C23 111.3(4) . . ?
C24 C21 C23 109.7(4) . . ?
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 . . ?
O9 C21A C24A 106.2(6) . . ?
O9 C21A C23A 108.3(7) . . ?
C24A C21A C23A 111.3(6) . . ?
O9 C21A C22A 110.3(6) . . ?
C24A C21A C22A 110.3(6) . . ?
C23A C21A C22A 110.3(6) . . ?
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 . . ?
O8 C17 C19 105.31(14) . . ?
O8 C17 C20 110.62(14) . . ?
C19 C17 C20 111.09(17) . . ?
O8 C17 C18 109.28(15) . . ?
C19 C17 C18 110.40(16) . . ?
C20 C17 C18 110.04(17) . . ?
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 . . ?
O11 C25 C28 108.34(13) . . ?
O11 C25 C26 111.02(14) . . ?
C28 C25 C26 110.79(16) . . ?
O11 C25 C27 105.48(14) . . ?
C28 C25 C27 110.96(15) . . ?
C26 C25 C27 110.11(16) . . ?
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 . . ?
O12 C29 C31 111.87(14) . . ?
O12 C29 C32 104.94(15) . . ?
C31 C29 C32 110.41(18) . . ?
O12 C29 C30 108.29(14) . . ?
C31 C29 C30 110.03(17) . . ?
C32 C29 C30 111.21(18) . . ?
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 . . ?
O13 C33 C36 105.87(15) . . ?
O13 C33 C34 108.01(14) . . ?
C36 C33 C34 111.18(17) . . ?
O13 C33 C35 110.72(14) . . ?
C36 C33 C35 109.86(17) . . ?
C34 C33 C35 111.07(16) . . ?
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_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
O10 Ti1 O1 K1 -127.06(7) . . . . ?
O2 Ti1 O1 K1 -4.70(8) . . . . ?
O6 Ti1 O1 K1 112.84(7) . . . . ?
K1 Ti1 O1 K1 126.51(10) 3_666 . . . ?
O10 Ti1 O1 K1 106.44(7) . . . 3_666 ?
O2 Ti1 O1 K1 -131.21(6) . . . 3_666 ?
O6 Ti1 O1 K1 -13.67(8) . . . 3_666 ?
K1 Ti1 O1 K1 -126.51(10) . . . 3_666 ?
O3 Si1 O2 Ti1 144.20(15) . . . . ?
O5 Si1 O2 Ti1 -90.98(17) . . . . ?
O4 Si1 O2 Ti1 23.34(19) . . . . ?
K1 Si1 O2 Ti1 -15.12(16) . . . . ?
O1 Ti1 O2 Si1 17.70(18) . . . . ?
O10 Ti1 O2 Si1 139.45(16) . . . . ?
O6 Ti1 O2 Si1 -99.88(17) . . . . ?
K1 Ti1 O2 Si1 -19.7(2) 3_666 . . . ?
K1 Ti1 O2 Si1 14.87(15) . . . . ?
O2 Si1 O3 C1 36.43(17) . . . . ?
O5 Si1 O3 C1 -84.18(16) . . . . ?
O4 Si1 O3 C1 160.14(14) . . . . ?
K1 Si1 O3 C1 156.42(12) . . . . ?
O2 Si1 O4 C5 87.61(15) . . . . ?
O3 Si1 O4 C5 -35.99(15) . . . . ?
O5 Si1 O4 C5 -157.30(14) . . . . ?
K1 Si1 O4 C5 142.03(16) . . . . ?
O2 Si1 O4 K1 -54.42(7) . . . . ?
O3 Si1 O4 K1 -178.02(5) . . . . ?
O5 Si1 O4 K1 60.67(7) . . . . ?
O2 Si1 O5 C9A -177.7(4) . . . . ?
O3 Si1 O5 C9A -53.8(5) . . . . ?
O4 Si1 O5 C9A 63.2(5) . . . . ?
K1 Si1 O5 C9A 105.2(5) . . . . ?
O2 Si1 O5 C9 175.5(4) . . . . ?
O3 Si1 O5 C9 -60.7(4) . . . . ?
O4 Si1 O5 C9 56.3(4) . . . . ?
K1 Si1 O5 C9 98.4(4) . . . . ?
O8 Si2 O6 Ti1 169.96(14) . . . . ?
O9 Si2 O6 Ti1 47.15(17) . . . . ?
O7 Si2 O6 Ti1 -64.92(16) . . . . ?
K1 Si2 O6 Ti1 -9.22(15) 3_666 . . . ?
O1 Ti1 O6 Si2 17.76(17) . . . . ?
O10 Ti1 O6 Si2 -102.71(15) . . . . ?
O2 Ti1 O6 Si2 135.64(15) . . . . ?
K1 Ti1 O6 Si2 8.85(14) 3_666 . . . ?
K1 Ti1 O6 Si2 54.82(17) . . . . ?
O6 Si2 O7 C13 -165.3(3) . . . . ?
O8 Si2 O7 C13 -40.8(3) . . . . ?
O9 Si2 O7 C13 76.7(3) . . . . ?
K1 Si2 O7 C13 123.2(3) 3_666 . . . ?
O6 Si2 O7 C13A -167.2(3) . . . . ?
O8 Si2 O7 C13A -42.7(3) . . . . ?
O9 Si2 O7 C13A 74.8(3) . . . . ?
K1 Si2 O7 C13A 121.3(3) 3_666 . . . ?
O6 Si2 O7 K1 71.47(6) . . . 3_666 ?
O8 Si2 O7 K1 -164.04(5) . . . 3_666 ?
O9 Si2 O7 K1 -46.51(6) . . . 3_666 ?
O6 Si2 O8 C17 27.89(16) . . . . ?
O9 Si2 O8 C17 152.47(13) . . . . ?
O7 Si2 O8 C17 -93.25(14) . . . . ?
K1 Si2 O8 C17 -155.12(14) 3_666 . . . ?
O6 Si2 O9 C21 74.2(2) . . . . ?
O8 Si2 O9 C21 -50.8(2) . . . . ?
O7 Si2 O9 C21 -171.7(2) . . . . ?
K1 Si2 O9 C21 143.1(2) 3_666 . . . ?
O6 Si2 O9 C21A 83.9(4) . . . . ?
O8 Si2 O9 C21A -41.1(4) . . . . ?
O7 Si2 O9 C21A -162.0(4) . . . . ?
K1 Si2 O9 C21A 152.9(4) 3_666 . . . ?
O6 Si2 O9 K1 -68.99(6) . . . 3_666 ?
O8 Si2 O9 K1 166.03(5) . . . 3_666 ?
O7 Si2 O9 K1 45.13(5) . . . 3_666 ?
O10 Si3 O11 C25 -70.88(15) . . . . ?
O12 Si3 O11 C25 172.20(13) . . . . ?
O13 Si3 O11 C25 51.95(15) . . . . ?
O10 Si3 O12 C29 -170.81(13) . . . . ?
O13 Si3 O12 C29 66.58(15) . . . . ?
O11 Si3 O12 C29 -49.68(15) . . . . ?
O10 Si3 O13 C33 -46.13(15) . . . . ?
O12 Si3 O13 C33 74.07(15) . . . . ?
O11 Si3 O13 C33 -170.28(13) . . . . ?
Si1 O3 C1 C2 163.08(15) . . . . ?
Si1 O3 C1 C4 43.6(2) . . . . ?
Si1 O3 C1 C3 -78.4(2) . . . . ?
Si1 O4 C5 C6 -42.1(2) . . . . ?
K1 O4 C5 C6 97.18(14) . . . . ?
Si1 O4 C5 C7 79.65(18) . . . . ?
K1 O4 C5 C7 -141.03(13) . . . . ?
Si1 O4 C5 C8 -161.43(14) . . . . ?
K1 O4 C5 C8 -22.11(17) . . . . ?
O4 C5 C8 K1 17.07(13) . . . . ?
C6 C5 C8 K1 -102.19(13) . . . . ?
C7 C5 C8 K1 134.69(13) . . . . ?
Si1 O5 C9 C10 41.3(6) . . . . ?
Si1 O5 C9 C12 162.0(3) . . . . ?
Si1 O5 C9 C11 -78.0(5) . . . . ?
Si1 O5 C9A C11A -95.5(6) . . . . ?
Si1 O5 C9A C12A 143.0(4) . . . . ?
Si1 O5 C9A C10A 22.8(7) . . . . ?
Si2 O7 C13 C14 4.5(5) . . . . ?
K1 O7 C13 C14 120.0(3) 3_666 . . . ?
Si2 O7 C13 C15 126.4(3) . . . . ?
K1 O7 C13 C15 -118.0(3) 3_666 . . . ?
Si2 O7 C13 C16 -116.8(3) . . . . ?
K1 O7 C13 C16 -1.3(4) 3_666 . . . ?
O7 C13 C16 K1 1.1(3) . . . 3_666 ?
C14 C13 C16 K1 -120.6(5) . . . 3_666 ?
C15 C13 C16 K1 117.5(5) . . . 3_666 ?
Si2 O7 C13A C15A 97.3(4) . . . . ?
K1 O7 C13A C15A -149.8(3) 3_666 . . . ?
Si2 O7 C13A C16A -143.3(3) . . . . ?
K1 O7 C13A C16A -30.4(5) 3_666 . . . ?
Si2 O7 C13A C14A -21.9(6) . . . . ?
K1 O7 C13A C14A 91.0(4) 3_666 . . . ?
O7 C13A C16A K1 24.0(4) . . . 3_666 ?
C15A C13A C16A K1 138.8(6) . . . 3_666 ?
C14A C13A C16A K1 -99.3(6) . . . 3_666 ?
Si2 O9 C21 C22 106.6(3) . . . . ?
K1 O9 C21 C22 -123.4(3) 3_666 . . . ?
Si2 O9 C21 C24 -134.7(3) . . . . ?
K1 O9 C21 C24 -4.7(4) 3_666 . . . ?
Si2 O9 C21 C23 -14.4(4) . . . . ?
K1 O9 C21 C23 115.5(3) 3_666 . . . ?
Si2 O9 C21A C24A -165.7(3) . . . . ?
K1 O9 C21A C24A -24.3(6) 3_666 . . . ?
Si2 O9 C21A C23A -46.0(6) . . . . ?
K1 O9 C21A C23A 95.4(5) 3_666 . . . ?
Si2 O9 C21A C22A 74.8(6) . . . . ?
K1 O9 C21A C22A -143.8(4) 3_666 . . . ?
Si2 O8 C17 C19 165.17(13) . . . . ?
Si2 O8 C17 C20 45.1(2) . . . . ?
Si2 O8 C17 C18 -76.24(19) . . . . ?
Si3 O11 C25 C28 -85.86(17) . . . . ?
Si3 O11 C25 C26 36.0(2) . . . . ?
Si3 O11 C25 C27 155.28(13) . . . . ?
Si3 O12 C29 C31 -34.2(2) . . . . ?
Si3 O12 C29 C32 -153.90(16) . . . . ?
Si3 O12 C29 C30 87.25(18) . . . . ?
Si3 O13 C33 C36 -152.15(14) . . . . ?
Si3 O13 C33 C34 88.68(17) . . . . ?
Si3 O13 C33 C35 -33.1(2) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2156309'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H90 O13 Si3 Ti'
_chemical_formula_sum            'C40 H90 O13 Si3 Ti'
_chemical_formula_weight         911.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.2645(10)
_cell_length_b                   21.7564(10)
_cell_length_c                   22.6575(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10975.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_T_max  0.7454
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            86645
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11236
_reflns_number_gt                9730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+4.7632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11236
_refine_ls_number_parameters     810
_refine_ls_number_restraints     1367
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.61997(2) 0.70004(2) 0.59780(2) 0.01468(6) Uani 1 1 d D . . . .
Si1 Si 0.58213(2) 0.83587(2) 0.65057(2) 0.01706(8) Uani 1 1 d . . . . .
Si2 Si 0.75112(2) 0.68629(2) 0.52839(2) 0.01563(7) Uani 1 1 d . . . . .
Si3 Si 0.56929(2) 0.57077(2) 0.66408(2) 0.01717(8) Uani 1 1 d . . . . .
O1 O 0.60627(4) 0.76573(4) 0.64529(4) 0.02064(18) Uani 1 1 d . . . . .
O2 O 0.61907(4) 0.87234(4) 0.70134(4) 0.0237(2) Uani 1 1 d . . . . .
O5 O 0.69840(4) 0.69752(4) 0.57665(4) 0.02012(18) Uani 1 1 d . . . . .
O9 O 0.60195(4) 0.63230(4) 0.63962(4) 0.0246(2) Uani 1 1 d . . . . .
O12 O 0.57039(4) 0.51574(4) 0.61623(4) 0.01991(18) Uani 1 1 d . . . . .
C1 C 0.68237(6) 0.87013(6) 0.71599(6) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.69690(7) 0.93235(6) 0.74341(7) 0.0317(3) Uani 1 1 d . . . . .
H2A H 0.739657 0.933954 0.753554 0.047 Uiso 1 1 calc R U . . .
H2B H 0.672802 0.938052 0.779194 0.047 Uiso 1 1 calc R U . . .
H2C H 0.687573 0.965059 0.715119 0.047 Uiso 1 1 calc R U . . .
C3 C 0.69145(7) 0.81804(7) 0.75993(7) 0.0336(3) Uani 1 1 d . . . . .
H3A H 0.680198 0.778953 0.741500 0.050 Uiso 1 1 calc R U . . .
H3B H 0.666271 0.825129 0.794750 0.050 Uiso 1 1 calc R U . . .
H3C H 0.733740 0.816499 0.771846 0.050 Uiso 1 1 calc R U . . .
C4 C 0.72025(6) 0.86052(7) 0.66104(7) 0.0321(3) Uani 1 1 d . . . . .
H4A H 0.710386 0.820694 0.643304 0.048 Uiso 1 1 calc R U . . .
H4B H 0.762899 0.861275 0.671722 0.048 Uiso 1 1 calc R U . . .
H4C H 0.711928 0.893387 0.632615 0.048 Uiso 1 1 calc R U . . .
O3 O 0.59133(4) 0.86541(4) 0.58529(4) 0.0242(2) Uani 1 1 d D U . . .
C5 C 0.56352(6) 0.91747(6) 0.55721(6) 0.0241(3) Uani 1 1 d D U . . .
C6 C 0.5548(5) 0.9704(3) 0.6010(3) 0.0387(14) Uani 0.62(3) 1 d D U P A 1
H6A H 0.538636 1.006222 0.580185 0.058 Uiso 0.62(3) 1 calc R U P A 1
H6B H 0.593510 0.981001 0.618846 0.058 Uiso 0.62(3) 1 calc R U P A 1
H6C H 0.526651 0.957693 0.631941 0.058 Uiso 0.62(3) 1 calc R U P A 1
C7 C 0.5031(3) 0.8963(5) 0.5329(5) 0.0394(15) Uani 0.62(3) 1 d D U P A 1
H7A H 0.483788 0.930456 0.511939 0.059 Uiso 0.62(3) 1 calc R U P A 1
H7B H 0.477311 0.882944 0.565482 0.059 Uiso 0.62(3) 1 calc R U P A 1
H7C H 0.509317 0.862021 0.505515 0.059 Uiso 0.62(3) 1 calc R U P A 1
C8 C 0.6048(5) 0.9357(6) 0.5073(4) 0.0445(19) Uani 0.62(3) 1 d D U P A 1
H8A H 0.612253 0.900014 0.481898 0.067 Uiso 0.62(3) 1 calc R U P A 1
H8B H 0.643028 0.950458 0.523468 0.067 Uiso 0.62(3) 1 calc R U P A 1
H8C H 0.586060 0.968477 0.484026 0.067 Uiso 0.62(3) 1 calc R U P A 1
C6A C 0.5741(8) 0.9738(5) 0.5952(7) 0.044(2) Uani 0.38(3) 1 d D U P A 2
H6D H 0.557914 1.010167 0.575255 0.066 Uiso 0.38(3) 1 calc R U P A 2
H6E H 0.617274 0.979161 0.601711 0.066 Uiso 0.38(3) 1 calc R U P A 2
H6F H 0.553842 0.968472 0.633305 0.066 Uiso 0.38(3) 1 calc R U P A 2
C7A C 0.4985(5) 0.9056(8) 0.5438(8) 0.038(2) Uani 0.38(3) 1 d D U P A 2
H7D H 0.482497 0.939477 0.519943 0.056 Uiso 0.38(3) 1 calc R U P A 2
H7E H 0.475867 0.902678 0.580753 0.056 Uiso 0.38(3) 1 calc R U P A 2
H7F H 0.494690 0.867012 0.521814 0.056 Uiso 0.38(3) 1 calc R U P A 2
C8A C 0.5985(8) 0.9250(9) 0.4990(6) 0.038(2) Uani 0.38(3) 1 d D U P A 2
H8D H 0.590302 0.889809 0.473171 0.057 Uiso 0.38(3) 1 calc R U P A 2
H8E H 0.641649 0.926965 0.507377 0.057 Uiso 0.38(3) 1 calc R U P A 2
H8F H 0.585853 0.962948 0.479291 0.057 Uiso 0.38(3) 1 calc R U P A 2
O4 O 0.51165(4) 0.84105(4) 0.66637(4) 0.02292(19) Uani 1 1 d D U . . .
C9 C 0.47318(6) 0.81127(6) 0.70880(6) 0.0225(3) Uani 1 1 d D U . . .
C10 C 0.4156(5) 0.8491(7) 0.7106(8) 0.032(2) Uani 0.56(5) 1 d D U P B 1
H10A H 0.396415 0.848292 0.671730 0.048 Uiso 0.56(5) 1 calc R U P B 1
H10B H 0.425202 0.891591 0.721328 0.048 Uiso 0.56(5) 1 calc R U P B 1
H10C H 0.388221 0.831605 0.740047 0.048 Uiso 0.56(5) 1 calc R U P B 1
C11 C 0.5046(6) 0.8117(7) 0.7692(4) 0.0270(16) Uani 0.56(5) 1 d D U P B 1
H11A H 0.541108 0.786568 0.767236 0.040 Uiso 0.56(5) 1 calc R U P B 1
H11B H 0.477487 0.794765 0.799150 0.040 Uiso 0.56(5) 1 calc R U P B 1
H11C H 0.515311 0.853971 0.779777 0.040 Uiso 0.56(5) 1 calc R U P B 1
C12 C 0.4603(7) 0.7458(4) 0.6900(6) 0.0316(16) Uani 0.56(5) 1 d D U P B 1
H12A H 0.443587 0.745752 0.649976 0.047 Uiso 0.56(5) 1 calc R U P B 1
H12B H 0.431386 0.727279 0.717285 0.047 Uiso 0.56(5) 1 calc R U P B 1
H12C H 0.497692 0.721995 0.690494 0.047 Uiso 0.56(5) 1 calc R U P B 1
C10A C 0.4195(7) 0.8546(10) 0.7127(10) 0.034(3) Uani 0.44(5) 1 d D U P B 2
H10D H 0.402269 0.860345 0.673225 0.050 Uiso 0.44(5) 1 calc R U P B 2
H10E H 0.432514 0.894337 0.728362 0.050 Uiso 0.44(5) 1 calc R U P B 2
H10F H 0.389037 0.836792 0.738862 0.050 Uiso 0.44(5) 1 calc R U P B 2
C11A C 0.4548(10) 0.7502(6) 0.6804(9) 0.040(3) Uani 0.44(5) 1 d D U P B 2
H11D H 0.439333 0.757887 0.640583 0.061 Uiso 0.44(5) 1 calc R U P B 2
H11E H 0.423421 0.730764 0.704348 0.061 Uiso 0.44(5) 1 calc R U P B 2
H11F H 0.489747 0.723001 0.678167 0.061 Uiso 0.44(5) 1 calc R U P B 2
C12A C 0.5023(9) 0.8028(11) 0.7680(6) 0.038(3) Uani 0.44(5) 1 d D U P B 2
H12D H 0.537796 0.776494 0.763867 0.057 Uiso 0.44(5) 1 calc R U P B 2
H12E H 0.473749 0.783504 0.795212 0.057 Uiso 0.44(5) 1 calc R U P B 2
H12F H 0.514456 0.842929 0.783698 0.057 Uiso 0.44(5) 1 calc R U P B 2
O6 O 0.74708(4) 0.73300(4) 0.47304(4) 0.02030(19) Uani 1 1 d D U . . .
C13 C 0.76713(6) 0.79499(6) 0.46227(6) 0.0237(3) Uani 1 1 d D U . . .
C14 C 0.7543(3) 0.83517(19) 0.51593(18) 0.0293(8) Uani 0.83(4) 1 d D U P C 1
H14A H 0.764800 0.877901 0.506904 0.044 Uiso 0.83(4) 1 calc R U P C 1
H14B H 0.778421 0.820845 0.549425 0.044 Uiso 0.83(4) 1 calc R U P C 1
H14C H 0.711605 0.832585 0.525954 0.044 Uiso 0.83(4) 1 calc R U P C 1
C15 C 0.7315(3) 0.8173(2) 0.4091(3) 0.0370(10) Uani 0.83(4) 1 d D U P C 1
H15A H 0.745190 0.858495 0.397899 0.056 Uiso 0.83(4) 1 calc R U P C 1
H15B H 0.688676 0.818778 0.419119 0.056 Uiso 0.83(4) 1 calc R U P C 1
H15C H 0.737574 0.789014 0.375956 0.056 Uiso 0.83(4) 1 calc R U P C 1
C16 C 0.83408(14) 0.79304(16) 0.4487(3) 0.0381(9) Uani 0.83(4) 1 d D U P C 1
H16A H 0.841172 0.766358 0.414587 0.057 Uiso 0.83(4) 1 calc R U P C 1
H16B H 0.855794 0.776878 0.483000 0.057 Uiso 0.83(4) 1 calc R U P C 1
H16C H 0.848369 0.834640 0.439882 0.057 Uiso 0.83(4) 1 calc R U P C 1
C14A C 0.7652(14) 0.8306(6) 0.5198(5) 0.032(4) Uani 0.17(4) 1 d D U P C 2
H14D H 0.781030 0.872117 0.513358 0.047 Uiso 0.17(4) 1 calc R U P C 2
H14E H 0.789680 0.809496 0.549425 0.047 Uiso 0.17(4) 1 calc R U P C 2
H14F H 0.723585 0.833294 0.533669 0.047 Uiso 0.17(4) 1 calc R U P C 2
C15A C 0.7245(10) 0.8229(7) 0.4168(10) 0.030(4) Uani 0.17(4) 1 d D U P C 2
H15D H 0.735859 0.865755 0.409365 0.045 Uiso 0.17(4) 1 calc R U P C 2
H15E H 0.683266 0.821422 0.431854 0.045 Uiso 0.17(4) 1 calc R U P C 2
H15F H 0.726999 0.799526 0.379893 0.045 Uiso 0.17(4) 1 calc R U P C 2
C16A C 0.8309(6) 0.7915(7) 0.4378(14) 0.040(4) Uani 0.17(4) 1 d D U P C 2
H16D H 0.830479 0.769295 0.400140 0.060 Uiso 0.17(4) 1 calc R U P C 2
H16E H 0.856670 0.769719 0.465915 0.060 Uiso 0.17(4) 1 calc R U P C 2
H16F H 0.846359 0.833127 0.431579 0.060 Uiso 0.17(4) 1 calc R U P C 2
O7 O 0.81618(4) 0.69509(4) 0.55966(4) 0.02024(19) Uani 1 1 d D U . . .
C17 C 0.83870(6) 0.67182(6) 0.61539(6) 0.0223(3) Uani 1 1 d D U . . .
C18 C 0.8263(9) 0.7189(7) 0.6626(7) 0.033(2) Uani 0.54(4) 1 d D U P D 1
H18A H 0.844345 0.758231 0.651299 0.050 Uiso 0.54(4) 1 calc R U P D 1
H18B H 0.843604 0.705002 0.700041 0.050 Uiso 0.54(4) 1 calc R U P D 1
H18C H 0.782790 0.724006 0.667108 0.050 Uiso 0.54(4) 1 calc R U P D 1
C19 C 0.8090(7) 0.6097(4) 0.6307(7) 0.0231(17) Uani 0.54(4) 1 d D U P D 1
H19A H 0.816944 0.580103 0.599074 0.035 Uiso 0.54(4) 1 calc R U P D 1
H19B H 0.765585 0.615428 0.635008 0.035 Uiso 0.54(4) 1 calc R U P D 1
H19C H 0.825718 0.594150 0.667867 0.035 Uiso 0.54(4) 1 calc R U P D 1
C20 C 0.9060(4) 0.6622(8) 0.6053(7) 0.0297(18) Uani 0.54(4) 1 d D U P D 1
H20A H 0.911956 0.631741 0.573941 0.045 Uiso 0.54(4) 1 calc R U P D 1
H20B H 0.924652 0.647423 0.641812 0.045 Uiso 0.54(4) 1 calc R U P D 1
H20C H 0.924518 0.701204 0.593626 0.045 Uiso 0.54(4) 1 calc R U P D 1
C18A C 0.8183(10) 0.7165(8) 0.6645(7) 0.029(2) Uani 0.46(4) 1 d D U P D 2
H18D H 0.833158 0.757924 0.655698 0.043 Uiso 0.46(4) 1 calc R U P D 2
H18E H 0.834553 0.702840 0.702486 0.043 Uiso 0.46(4) 1 calc R U P D 2
H18F H 0.774361 0.717107 0.666394 0.043 Uiso 0.46(4) 1 calc R U P D 2
C19A C 0.8161(10) 0.6078(6) 0.6270(9) 0.029(2) Uani 0.46(4) 1 d D U P D 2
H19D H 0.772240 0.608496 0.630631 0.043 Uiso 0.46(4) 1 calc R U P D 2
H19E H 0.833737 0.592257 0.663703 0.043 Uiso 0.46(4) 1 calc R U P D 2
H19F H 0.827578 0.580875 0.594185 0.043 Uiso 0.46(4) 1 calc R U P D 2
C20A C 0.9073(4) 0.6735(9) 0.6110(9) 0.029(2) Uani 0.46(4) 1 d D U P D 2
H20D H 0.920450 0.647722 0.578024 0.044 Uiso 0.46(4) 1 calc R U P D 2
H20E H 0.924788 0.658015 0.647830 0.044 Uiso 0.46(4) 1 calc R U P D 2
H20F H 0.920571 0.715925 0.604477 0.044 Uiso 0.46(4) 1 calc R U P D 2
O8 O 0.73994(4) 0.61775(4) 0.50216(4) 0.01935(18) Uani 1 1 d D U . . .
C21 C 0.76810(6) 0.58719(6) 0.45251(6) 0.0231(3) Uani 1 1 d D U . . .
C22 C 0.7502(5) 0.5199(3) 0.4565(6) 0.0284(13) Uani 0.67(4) 1 d D U P E 1
H22A H 0.706332 0.516472 0.454446 0.043 Uiso 0.67(4) 1 calc R U P E 1
H22B H 0.764402 0.502778 0.493940 0.043 Uiso 0.67(4) 1 calc R U P E 1
H22C H 0.768202 0.497219 0.423610 0.043 Uiso 0.67(4) 1 calc R U P E 1
C23 C 0.8367(3) 0.5935(6) 0.4541(6) 0.0276(14) Uani 0.67(4) 1 d D U P E 1
H23A H 0.854281 0.570918 0.420921 0.041 Uiso 0.67(4) 1 calc R U P E 1
H23B H 0.852064 0.576676 0.491303 0.041 Uiso 0.67(4) 1 calc R U P E 1
H23C H 0.847714 0.637045 0.451175 0.041 Uiso 0.67(4) 1 calc R U P E 1
C24 C 0.7445(6) 0.6152(6) 0.3949(3) 0.0338(16) Uani 0.67(4) 1 d D U P E 1
H24A H 0.761742 0.593120 0.361272 0.051 Uiso 0.67(4) 1 calc R U P E 1
H24B H 0.755962 0.658611 0.392923 0.051 Uiso 0.67(4) 1 calc R U P E 1
H24C H 0.700601 0.611706 0.393839 0.051 Uiso 0.67(4) 1 calc R U P E 1
C22A C 0.7583(11) 0.5183(5) 0.4655(10) 0.028(3) Uani 0.33(4) 1 d D U P E 2
H22D H 0.776622 0.493691 0.434123 0.042 Uiso 0.33(4) 1 calc R U P E 2
H22E H 0.715142 0.509671 0.467342 0.042 Uiso 0.33(4) 1 calc R U P E 2
H22F H 0.776905 0.507867 0.503430 0.042 Uiso 0.33(4) 1 calc R U P E 2
C23A C 0.8347(5) 0.6026(12) 0.4530(11) 0.026(3) Uani 0.33(4) 1 d D U P E 2
H23D H 0.854896 0.580188 0.421170 0.039 Uiso 0.33(4) 1 calc R U P E 2
H23E H 0.852063 0.590549 0.491042 0.039 Uiso 0.33(4) 1 calc R U P E 2
H23F H 0.839994 0.646857 0.447171 0.039 Uiso 0.33(4) 1 calc R U P E 2
C24A C 0.7369(10) 0.6058(11) 0.3963(7) 0.030(2) Uani 0.33(4) 1 d D U P E 2
H24D H 0.755228 0.584316 0.362842 0.045 Uiso 0.33(4) 1 calc R U P E 2
H24E H 0.740888 0.650299 0.390697 0.045 Uiso 0.33(4) 1 calc R U P E 2
H24F H 0.694244 0.594973 0.398799 0.045 Uiso 0.33(4) 1 calc R U P E 2
O10 O 0.49961(4) 0.58920(4) 0.67459(4) 0.02100(19) Uani 1 1 d D U . . .
C25 C 0.44837(6) 0.54951(6) 0.68503(6) 0.0229(3) Uani 1 1 d D U . . .
C26 C 0.4032(6) 0.5866(6) 0.7193(6) 0.038(2) Uani 0.60(3) 1 d D U P F 1
H26A H 0.366946 0.561990 0.725705 0.056 Uiso 0.60(3) 1 calc R U P F 1
H26B H 0.392887 0.623760 0.697055 0.056 Uiso 0.60(3) 1 calc R U P F 1
H26C H 0.420437 0.598267 0.757525 0.056 Uiso 0.60(3) 1 calc R U P F 1
C27 C 0.4669(5) 0.4913(5) 0.7187(5) 0.0329(15) Uani 0.60(3) 1 d D U P F 1
H27A H 0.431324 0.465840 0.725920 0.049 Uiso 0.60(3) 1 calc R U P F 1
H27B H 0.485049 0.502909 0.756494 0.049 Uiso 0.60(3) 1 calc R U P F 1
H27C H 0.496018 0.468094 0.695215 0.049 Uiso 0.60(3) 1 calc R U P F 1
C28 C 0.4241(7) 0.5320(6) 0.6240(4) 0.0330(19) Uani 0.60(3) 1 d D U P F 1
H28A H 0.388624 0.505774 0.628539 0.049 Uiso 0.60(3) 1 calc R U P F 1
H28B H 0.455137 0.509626 0.602018 0.049 Uiso 0.60(3) 1 calc R U P F 1
H28C H 0.413122 0.569308 0.602319 0.049 Uiso 0.60(3) 1 calc R U P F 1
C26A C 0.4002(8) 0.5923(9) 0.7107(8) 0.029(2) Uani 0.40(3) 1 d D U P F 2
H26D H 0.389122 0.623254 0.681192 0.043 Uiso 0.40(3) 1 calc R U P F 2
H26E H 0.416016 0.612856 0.745928 0.043 Uiso 0.40(3) 1 calc R U P F 2
H26F H 0.364622 0.568223 0.721401 0.043 Uiso 0.40(3) 1 calc R U P F 2
C27A C 0.4654(9) 0.5018(7) 0.7311(7) 0.035(2) Uani 0.40(3) 1 d D U P F 2
H27D H 0.430579 0.475662 0.739517 0.053 Uiso 0.40(3) 1 calc R U P F 2
H27E H 0.478043 0.522641 0.767419 0.053 Uiso 0.40(3) 1 calc R U P F 2
H27F H 0.498416 0.476504 0.716181 0.053 Uiso 0.40(3) 1 calc R U P F 2
C28A C 0.4254(9) 0.5225(9) 0.6283(6) 0.029(2) Uani 0.40(3) 1 d D U P F 2
H28D H 0.416031 0.555665 0.600507 0.043 Uiso 0.40(3) 1 calc R U P F 2
H28E H 0.389095 0.498442 0.636129 0.043 Uiso 0.40(3) 1 calc R U P F 2
H28F H 0.456268 0.495726 0.611129 0.043 Uiso 0.40(3) 1 calc R U P F 2
O11 O 0.60293(4) 0.54682(4) 0.72330(4) 0.02304(19) Uani 1 1 d D U . . .
C29 C 0.62644(7) 0.58022(7) 0.77347(6) 0.0290(3) Uani 1 1 d D U . . .
C30 C 0.5903(7) 0.6380(6) 0.7870(8) 0.0353(17) Uani 0.51(5) 1 d D U P G 1
H30A H 0.592452 0.666182 0.753306 0.053 Uiso 0.51(5) 1 calc R U P G 1
H30B H 0.606863 0.658172 0.822075 0.053 Uiso 0.51(5) 1 calc R U P G 1
H30C H 0.548295 0.626851 0.794290 0.053 Uiso 0.51(5) 1 calc R U P G 1
C31 C 0.6233(10) 0.5343(8) 0.8243(6) 0.042(3) Uani 0.51(5) 1 d D U P G 1
H31A H 0.581312 0.523225 0.831724 0.063 Uiso 0.51(5) 1 calc R U P G 1
H31B H 0.640532 0.552826 0.859909 0.063 Uiso 0.51(5) 1 calc R U P G 1
H31C H 0.646086 0.497266 0.813944 0.063 Uiso 0.51(5) 1 calc R U P G 1
C32 C 0.6922(5) 0.5969(9) 0.7598(9) 0.035(2) Uani 0.51(5) 1 d D U P G 1
H32A H 0.714708 0.559474 0.750539 0.053 Uiso 0.51(5) 1 calc R U P G 1
H32B H 0.710120 0.617111 0.794191 0.053 Uiso 0.51(5) 1 calc R U P G 1
H32C H 0.693490 0.624894 0.725883 0.053 Uiso 0.51(5) 1 calc R U P G 1
C30A C 0.5821(8) 0.6310(8) 0.7903(9) 0.043(3) Uani 0.49(5) 1 d D U P G 2
H30D H 0.579083 0.660701 0.757930 0.065 Uiso 0.49(5) 1 calc R U P G 2
H30E H 0.596185 0.651881 0.826009 0.065 Uiso 0.49(5) 1 calc R U P G 2
H30F H 0.542475 0.612862 0.797736 0.065 Uiso 0.49(5) 1 calc R U P G 2
C31A C 0.6319(10) 0.5341(9) 0.8235(7) 0.041(2) Uani 0.49(5) 1 d D U P G 2
H31D H 0.592119 0.517501 0.832906 0.061 Uiso 0.49(5) 1 calc R U P G 2
H31E H 0.648601 0.554454 0.858387 0.061 Uiso 0.49(5) 1 calc R U P G 2
H31F H 0.658535 0.500475 0.811410 0.061 Uiso 0.49(5) 1 calc R U P G 2
C32A C 0.6874(6) 0.6059(10) 0.7569(9) 0.040(2) Uani 0.49(5) 1 d D U P G 2
H32D H 0.714457 0.572057 0.746409 0.059 Uiso 0.49(5) 1 calc R U P G 2
H32E H 0.704130 0.628600 0.790432 0.059 Uiso 0.49(5) 1 calc R U P G 2
H32F H 0.683123 0.633628 0.723057 0.059 Uiso 0.49(5) 1 calc R U P G 2
C33 C 0.61643(6) 0.47337(6) 0.59740(5) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.61017(7) 0.41524(6) 0.63432(6) 0.0293(3) Uani 1 1 d . . . . .
H34A H 0.569250 0.399122 0.630459 0.044 Uiso 1 1 calc R U . . .
H34B H 0.618292 0.424825 0.675817 0.044 Uiso 1 1 calc R U . . .
H34C H 0.638921 0.384350 0.620432 0.044 Uiso 1 1 calc R U . . .
C35 C 0.67878(6) 0.50140(6) 0.60449(6) 0.0246(3) Uani 1 1 d . . . . .
H35A H 0.709076 0.472298 0.590221 0.037 Uiso 1 1 calc R U . . .
H35B H 0.686110 0.510421 0.646251 0.037 Uiso 1 1 calc R U . . .
H35C H 0.681239 0.539511 0.581554 0.037 Uiso 1 1 calc R U . . .
C36 C 0.60302(6) 0.46026(6) 0.53273(6) 0.0253(3) Uani 1 1 d . . . . .
H36A H 0.607422 0.498174 0.509778 0.038 Uiso 1 1 calc R U . . .
H36B H 0.561829 0.444896 0.528866 0.038 Uiso 1 1 calc R U . . .
H36C H 0.631174 0.429266 0.517900 0.038 Uiso 1 1 calc R U . . .
O13 O 0.5768(7) 0.7090(6) 0.5340(4) 0.0255(12) Uani 0.53(3) 1 d D U P H 1
C37 C 0.5501(5) 0.6866(5) 0.4806(4) 0.0230(14) Uani 0.53(3) 1 d D U P H 1
C38 C 0.4827(5) 0.6969(8) 0.4862(8) 0.038(2) Uani 0.53(3) 1 d D U P H 1
H38A H 0.463812 0.691700 0.447435 0.057 Uiso 0.53(3) 1 calc R U P H 1
H38B H 0.475169 0.738605 0.500687 0.057 Uiso 0.53(3) 1 calc R U P H 1
H38C H 0.465856 0.666984 0.513930 0.057 Uiso 0.53(3) 1 calc R U P H 1
C39 C 0.5751(7) 0.7267(6) 0.4316(5) 0.0422(18) Uani 0.53(3) 1 d D U P H 1
H39A H 0.556346 0.715193 0.394011 0.063 Uiso 0.53(3) 1 calc R U P H 1
H39B H 0.618662 0.720743 0.428807 0.063 Uiso 0.53(3) 1 calc R U P H 1
H39C H 0.566463 0.769911 0.440157 0.063 Uiso 0.53(3) 1 calc R U P H 1
C40 C 0.5638(6) 0.6195(4) 0.4719(5) 0.0302(15) Uani 0.53(3) 1 d D U P H 1
H40A H 0.542655 0.604528 0.436804 0.045 Uiso 0.53(3) 1 calc R U P H 1
H40B H 0.550368 0.596332 0.506586 0.045 Uiso 0.53(3) 1 calc R U P H 1
H40C H 0.607114 0.614018 0.466699 0.045 Uiso 0.53(3) 1 calc R U P H 1
O13A O 0.5764(8) 0.6988(8) 0.5339(5) 0.0302(18) Uani 0.47(3) 1 d D U P H 2
C37A C 0.5450(6) 0.6920(5) 0.4786(5) 0.0225(15) Uani 0.47(3) 1 d D U P H 2
C38A C 0.4793(5) 0.6998(9) 0.4937(9) 0.033(2) Uani 0.47(3) 1 d D U P H 2
H38D H 0.470786 0.743268 0.501171 0.050 Uiso 0.47(3) 1 calc R U P H 2
H38E H 0.469780 0.675705 0.529081 0.050 Uiso 0.47(3) 1 calc R U P H 2
H38F H 0.454602 0.685331 0.460664 0.050 Uiso 0.47(3) 1 calc R U P H 2
C39A C 0.5691(8) 0.7388(7) 0.4352(7) 0.042(2) Uani 0.47(3) 1 d D U P H 2
H39D H 0.550843 0.732014 0.396440 0.063 Uiso 0.47(3) 1 calc R U P H 2
H39E H 0.612807 0.734445 0.432158 0.063 Uiso 0.47(3) 1 calc R U P H 2
H39F H 0.559305 0.780301 0.449069 0.063 Uiso 0.47(3) 1 calc R U P H 2
C40A C 0.5614(7) 0.6275(6) 0.4585(7) 0.040(2) Uani 0.47(3) 1 d D U P H 2
H40D H 0.546432 0.620804 0.418309 0.061 Uiso 0.47(3) 1 calc R U P H 2
H40E H 0.543211 0.597298 0.485162 0.061 Uiso 0.47(3) 1 calc R U P H 2
H40F H 0.605176 0.622706 0.458971 0.061 Uiso 0.47(3) 1 calc R U P H 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O13A 1.744(5) . ?
Ti1 O13 1.747(5) . ?
Ti1 O9 1.7975(9) . ?
Ti1 O5 1.8116(9) . ?
Ti1 O1 1.8147(9) . ?
Si1 O4 1.6133(9) . ?
Si1 O2 1.6215(9) . ?
Si1 O1 1.6222(9) . ?
Si1 O3 1.6257(9) . ?
Si2 O6 1.6166(9) . ?
Si2 O5 1.6229(9) . ?
Si2 O7 1.6237(9) . ?
Si2 O8 1.6245(9) . ?
Si3 O12 1.6153(9) . ?
Si3 O10 1.6198(9) . ?
Si3 O9 1.6211(9) . ?
Si3 O11 1.6227(9) . ?
O2 C1 1.4487(16) . ?
O12 C33 1.4431(15) . ?
C1 C4 1.5185(19) . ?
C1 C3 1.5219(19) . ?
C1 C2 1.5243(18) . ?
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 . ?
O3 C5 1.4390(15) . ?
C5 C7A 1.502(9) . ?
C5 C8 1.512(6) . ?
C5 C6A 1.516(9) . ?
C5 C7 1.525(6) . ?
C5 C6 1.532(5) . ?
C5 C8A 1.541(10) . ?
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 . ?
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 . ?
O4 C9 1.4413(15) . ?
C9 C12A 1.502(10) . ?
C9 C12 1.514(7) . ?
C9 C10 1.523(7) . ?
C9 C10A 1.525(10) . ?
C9 C11A 1.531(9) . ?
C9 C11 1.538(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 . ?
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 . ?
O6 C13 1.4414(15) . ?
C13 C14A 1.517(6) . ?
C13 C16 1.523(3) . ?
C13 C15 1.523(2) . ?
C13 C14 1.524(2) . ?
C13 C16A 1.525(6) . ?
C13 C15A 1.528(6) . ?
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 . ?
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 . ?
O7 C17 1.4497(14) . ?
C17 C19A 1.505(9) . ?
C17 C18 1.506(8) . ?
C17 C20 1.530(8) . ?
C17 C20A 1.531(9) . ?
C17 C19 1.544(7) . ?
C17 C18A 1.545(9) . ?
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 . ?
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 . ?
O8 C21 1.4493(15) . ?
C21 C24A 1.506(11) . ?
C21 C22 1.519(6) . ?
C21 C23A 1.519(11) . ?
C21 C24 1.533(6) . ?
C21 C23 1.535(6) . ?
C21 C22A 1.543(10) . ?
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 . ?
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 . ?
O10 C25 1.4501(15) . ?
C25 C28A 1.504(10) . ?
C25 C26 1.505(7) . ?
C25 C27A 1.520(9) . ?
C25 C28 1.533(7) . ?
C25 C27 1.534(6) . ?
C25 C26A 1.536(10) . ?
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 . ?
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 . ?
O11 C29 1.4471(15) . ?
C29 C32A 1.516(9) . ?
C29 C31A 1.519(9) . ?
C29 C30 1.524(8) . ?
C29 C31 1.527(9) . ?
C29 C30A 1.530(9) . ?
C29 C32 1.539(8) . ?
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 . ?
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 . ?
C33 C36 1.5225(17) . ?
C33 C34 1.5227(17) . ?
C33 C35 1.5248(18) . ?
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 . ?
O13 C37 1.432(9) . ?
C37 C40 1.503(8) . ?
C37 C39 1.519(9) . ?
C37 C38 1.522(9) . ?
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 . ?
O13A C37A 1.441(9) . ?
C37A C38A 1.512(10) . ?
C37A C39A 1.514(10) . ?
C37A C40A 1.521(9) . ?
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 . ?

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
O13A Ti1 O9 107.5(6) . . ?
O13 Ti1 O9 113.9(5) . . ?
O13A Ti1 O5 108.5(7) . . ?
O13 Ti1 O5 108.4(6) . . ?
O9 Ti1 O5 109.26(4) . . ?
O13A Ti1 O1 114.3(6) . . ?
O13 Ti1 O1 108.1(4) . . ?
O9 Ti1 O1 107.19(4) . . ?
O5 Ti1 O1 110.04(4) . . ?
O4 Si1 O2 107.56(5) . . ?
O4 Si1 O1 113.85(5) . . ?
O2 Si1 O1 110.17(5) . . ?
O4 Si1 O3 107.27(5) . . ?
O2 Si1 O3 112.83(5) . . ?
O1 Si1 O3 105.25(5) . . ?
O6 Si2 O5 112.82(5) . . ?
O6 Si2 O7 108.30(5) . . ?
O5 Si2 O7 109.47(5) . . ?
O6 Si2 O8 106.55(5) . . ?
O5 Si2 O8 105.89(5) . . ?
O7 Si2 O8 113.86(5) . . ?
O12 Si3 O10 107.26(5) . . ?
O12 Si3 O9 112.07(5) . . ?
O10 Si3 O9 105.99(5) . . ?
O12 Si3 O11 108.06(5) . . ?
O10 Si3 O11 113.57(5) . . ?
O9 Si3 O11 109.92(5) . . ?
Si1 O1 Ti1 147.17(6) . . ?
C1 O2 Si1 129.77(8) . . ?
Si2 O5 Ti1 151.65(6) . . ?
Si3 O9 Ti1 163.22(7) . . ?
C33 O12 Si3 133.05(8) . . ?
O2 C1 C4 110.92(11) . . ?
O2 C1 C3 107.70(11) . . ?
C4 C1 C3 111.11(12) . . ?
O2 C1 C2 105.68(10) . . ?
C4 C1 C2 109.79(12) . . ?
C3 C1 C2 111.50(12) . . ?
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 . . ?
C5 O3 Si1 131.24(8) . . ?
O3 C5 C7A 111.7(6) . . ?
O3 C5 C8 106.0(5) . . ?
O3 C5 C6A 108.6(6) . . ?
C7A C5 C6A 113.8(7) . . ?
O3 C5 C7 107.6(4) . . ?
C8 C5 C7 110.2(5) . . ?
O3 C5 C6 111.1(4) . . ?
C8 C5 C6 111.4(5) . . ?
C7 C5 C6 110.4(4) . . ?
O3 C5 C8A 104.2(8) . . ?
C7A C5 C8A 109.4(9) . . ?
C6A C5 C8A 108.8(8) . . ?
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 . . ?
C5 C6A H6D 109.5 . . ?
C5 C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5 C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5 C7A H7D 109.5 . . ?
C5 C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5 C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5 C8A H8D 109.5 . . ?
C5 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C9 O4 Si1 133.99(8) . . ?
O4 C9 C12A 113.2(9) . . ?
O4 C9 C12 110.3(5) . . ?
O4 C9 C10 106.0(6) . . ?
C12 C9 C10 110.9(8) . . ?
O4 C9 C10A 103.1(9) . . ?
C12A C9 C10A 111.3(11) . . ?
O4 C9 C11A 105.6(8) . . ?
C12A C9 C11A 112.6(9) . . ?
C10A C9 C11A 110.5(10) . . ?
O4 C9 C11 108.7(6) . . ?
C12 C9 C11 110.0(7) . . ?
C10 C9 C11 110.8(8) . . ?
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 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C13 O6 Si2 134.61(8) . . ?
O6 C13 C14A 108.9(5) . . ?
O6 C13 C16 108.13(16) . . ?
O6 C13 C15 105.72(17) . . ?
C16 C13 C15 111.1(2) . . ?
O6 C13 C14 110.10(17) . . ?
C16 C13 C14 111.07(19) . . ?
C15 C13 C14 110.6(2) . . ?
O6 C13 C16A 107.6(5) . . ?
C14A C13 C16A 111.4(5) . . ?
O6 C13 C15A 107.1(5) . . ?
C14A C13 C15A 111.0(5) . . ?
C16A C13 C15A 110.6(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 . . ?
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 . . ?
C17 O7 Si2 130.35(8) . . ?
O7 C17 C19A 111.1(8) . . ?
O7 C17 C18 108.5(8) . . ?
O7 C17 C20 104.9(6) . . ?
C18 C17 C20 112.3(8) . . ?
O7 C17 C20A 106.3(8) . . ?
C19A C17 C20A 111.6(9) . . ?
O7 C17 C19 110.7(6) . . ?
C18 C17 C19 110.9(8) . . ?
C20 C17 C19 109.4(7) . . ?
O7 C17 C18A 107.8(9) . . ?
C19A C17 C18A 111.0(10) . . ?
C20A C17 C18A 108.9(9) . . ?
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 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 O8 Si2 129.69(8) . . ?
O8 C21 C24A 109.5(11) . . ?
O8 C21 C22 106.4(5) . . ?
O8 C21 C23A 108.4(9) . . ?
C24A C21 C23A 113.4(11) . . ?
O8 C21 C24 109.3(5) . . ?
C22 C21 C24 110.0(5) . . ?
O8 C21 C23 111.8(5) . . ?
C22 C21 C23 110.3(5) . . ?
C24 C21 C23 109.0(6) . . ?
O8 C21 C22A 103.6(9) . . ?
C24A C21 C22A 111.0(10) . . ?
C23A C21 C22A 110.5(11) . . ?
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 . . ?
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 H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 O10 Si3 129.05(8) . . ?
O10 C25 C28A 111.1(8) . . ?
O10 C25 C26 106.9(6) . . ?
O10 C25 C27A 108.8(7) . . ?
C28A C25 C27A 113.9(9) . . ?
O10 C25 C28 106.1(6) . . ?
C26 C25 C28 111.3(7) . . ?
O10 C25 C27 111.2(5) . . ?
C26 C25 C27 111.4(6) . . ?
C28 C25 C27 109.7(6) . . ?
O10 C25 C26A 104.5(9) . . ?
C28A C25 C26A 108.9(10) . . ?
C27A C25 C26A 109.1(9) . . ?
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 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C29 O11 Si3 130.94(9) . . ?
O11 C29 C32A 108.3(8) . . ?
O11 C29 C31A 106.4(9) . . ?
C32A C29 C31A 110.9(9) . . ?
O11 C29 C30 112.4(7) . . ?
O11 C29 C31 104.3(8) . . ?
C30 C29 C31 111.4(9) . . ?
O11 C29 C30A 108.9(8) . . ?
C32A C29 C30A 112.0(9) . . ?
C31A C29 C30A 110.1(10) . . ?
O11 C29 C32 107.7(8) . . ?
C30 C29 C32 110.3(8) . . ?
C31 C29 C32 110.5(9) . . ?
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 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O12 C33 C36 105.36(10) . . ?
O12 C33 C34 107.65(10) . . ?
C36 C33 C34 110.80(11) . . ?
O12 C33 C35 111.10(10) . . ?
C36 C33 C35 110.79(11) . . ?
C34 C33 C35 110.97(11) . . ?
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 . . ?
C37 O13 Ti1 152.7(11) . . ?
O13 C37 C40 111.0(9) . . ?
O13 C37 C39 105.7(9) . . ?
C40 C37 C39 112.8(8) . . ?
O13 C37 C38 106.8(10) . . ?
C40 C37 C38 110.6(9) . . ?
C39 C37 C38 109.7(9) . . ?
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 . . ?
C37A O13A Ti1 173.1(15) . . ?
O13A C37A C38A 105.1(11) . . ?
O13A C37A C39A 108.8(11) . . ?
C38A C37A C39A 114.5(10) . . ?
O13A C37A C40A 103.9(10) . . ?
C38A C37A C40A 113.8(11) . . ?
C39A C37A C40A 109.9(9) . . ?
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 . . ?

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
O4 Si1 O1 Ti1 91.20(11) . . . . ?
O2 Si1 O1 Ti1 -147.88(10) . . . . ?
O3 Si1 O1 Ti1 -25.98(12) . . . . ?
O13A Ti1 O1 Si1 -23.3(7) . . . . ?
O13 Ti1 O1 Si1 -19.2(6) . . . . ?
O9 Ti1 O1 Si1 -142.33(10) . . . . ?
O5 Ti1 O1 Si1 98.96(11) . . . . ?
O4 Si1 O2 C1 164.05(10) . . . . ?
O1 Si1 O2 C1 39.44(12) . . . . ?
O3 Si1 O2 C1 -77.85(11) . . . . ?
O6 Si2 O5 Ti1 61.51(13) . . . . ?
O7 Si2 O5 Ti1 -177.82(11) . . . . ?
O8 Si2 O5 Ti1 -54.67(13) . . . . ?
O13A Ti1 O5 Si2 -13.6(6) . . . . ?
O13 Ti1 O5 Si2 -21.3(5) . . . . ?
O9 Ti1 O5 Si2 103.29(12) . . . . ?
O1 Ti1 O5 Si2 -139.27(11) . . . . ?
O12 Si3 O9 Ti1 65.9(2) . . . . ?
O10 Si3 O9 Ti1 -50.8(2) . . . . ?
O11 Si3 O9 Ti1 -173.9(2) . . . . ?
O13A Ti1 O9 Si3 -14.4(7) . . . . ?
O13 Ti1 O9 Si3 -10.6(6) . . . . ?
O5 Ti1 O9 Si3 -131.9(2) . . . . ?
O1 Ti1 O9 Si3 108.9(2) . . . . ?
O10 Si3 O12 C33 -166.75(10) . . . . ?
O9 Si3 O12 C33 77.32(11) . . . . ?
O11 Si3 O12 C33 -43.94(12) . . . . ?
Si1 O2 C1 C4 33.93(16) . . . . ?
Si1 O2 C1 C3 -87.85(13) . . . . ?
Si1 O2 C1 C2 152.86(10) . . . . ?
O4 Si1 O3 C5 37.32(12) . . . . ?
O2 Si1 O3 C5 -80.95(12) . . . . ?
O1 Si1 O3 C5 158.89(11) . . . . ?
Si1 O3 C5 C7A -69.2(8) . . . . ?
Si1 O3 C5 C8 160.2(5) . . . . ?
Si1 O3 C5 C6A 57.1(8) . . . . ?
Si1 O3 C5 C7 -81.9(4) . . . . ?
Si1 O3 C5 C6 39.0(4) . . . . ?
Si1 O3 C5 C8A 172.9(7) . . . . ?
O2 Si1 O4 C9 -76.41(12) . . . . ?
O1 Si1 O4 C9 45.95(13) . . . . ?
O3 Si1 O4 C9 161.96(11) . . . . ?
Si1 O4 C9 C12A 40.3(10) . . . . ?
Si1 O4 C9 C12 -74.0(7) . . . . ?
Si1 O4 C9 C10 165.9(8) . . . . ?
Si1 O4 C9 C10A 160.7(10) . . . . ?
Si1 O4 C9 C11A -83.4(9) . . . . ?
Si1 O4 C9 C11 46.7(6) . . . . ?
O5 Si2 O6 C13 83.42(12) . . . . ?
O7 Si2 O6 C13 -37.92(12) . . . . ?
O8 Si2 O6 C13 -160.80(11) . . . . ?
Si2 O6 C13 C14A -32.0(13) . . . . ?
Si2 O6 C13 C16 78.6(3) . . . . ?
Si2 O6 C13 C15 -162.4(4) . . . . ?
Si2 O6 C13 C14 -43.0(4) . . . . ?
Si2 O6 C13 C16A 88.8(13) . . . . ?
Si2 O6 C13 C15A -152.2(13) . . . . ?
O6 Si2 O7 C17 169.29(10) . . . . ?
O5 Si2 O7 C17 45.91(11) . . . . ?
O8 Si2 O7 C17 -72.38(11) . . . . ?
Si2 O7 C17 C19A 37.5(9) . . . . ?
Si2 O7 C17 C18 -91.6(8) . . . . ?
Si2 O7 C17 C20 148.2(6) . . . . ?
Si2 O7 C17 C20A 159.0(8) . . . . ?
Si2 O7 C17 C19 30.3(7) . . . . ?
Si2 O7 C17 C18A -84.4(9) . . . . ?
O6 Si2 O8 C21 50.25(11) . . . . ?
O5 Si2 O8 C21 170.60(10) . . . . ?
O7 Si2 O8 C21 -69.07(11) . . . . ?
Si2 O8 C21 C24A -83.7(10) . . . . ?
Si2 O8 C21 C22 168.2(5) . . . . ?
Si2 O8 C21 C23A 40.5(10) . . . . ?
Si2 O8 C21 C24 -73.1(6) . . . . ?
Si2 O8 C21 C23 47.7(6) . . . . ?
Si2 O8 C21 C22A 157.9(9) . . . . ?
O12 Si3 O10 C25 46.90(11) . . . . ?
O9 Si3 O10 C25 166.79(10) . . . . ?
O11 Si3 O10 C25 -72.43(11) . . . . ?
Si3 O10 C25 C28A -80.1(9) . . . . ?
Si3 O10 C25 C26 153.5(6) . . . . ?
Si3 O10 C25 C27A 46.1(8) . . . . ?
Si3 O10 C25 C28 -87.5(6) . . . . ?
Si3 O10 C25 C27 31.8(6) . . . . ?
Si3 O10 C25 C26A 162.6(7) . . . . ?
O12 Si3 O11 C29 164.11(11) . . . . ?
O10 Si3 O11 C29 -77.02(12) . . . . ?
O9 Si3 O11 C29 41.52(12) . . . . ?
Si3 O11 C29 C32A -80.7(9) . . . . ?
Si3 O11 C29 C31A 160.0(9) . . . . ?
Si3 O11 C29 C30 32.0(7) . . . . ?
Si3 O11 C29 C31 152.8(9) . . . . ?
Si3 O11 C29 C30A 41.3(9) . . . . ?
Si3 O11 C29 C32 -89.8(8) . . . . ?
Si3 O12 C33 C36 -148.54(9) . . . . ?
Si3 O12 C33 C34 93.17(13) . . . . ?
Si3 O12 C33 C35 -28.51(15) . . . . ?
O9 Ti1 O13 C37 -47(3) . . . . ?
O5 Ti1 O13 C37 75(3) . . . . ?
O1 Ti1 O13 C37 -166(3) . . . . ?
Ti1 O13 C37 C40 2(3) . . . . ?
Ti1 O13 C37 C39 -121(3) . . . . ?
Ti1 O13 C37 C38 122(3) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.040

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2156308'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H160 O26 Rb2 Si6 Ti2'
_chemical_formula_sum            'C72 H162 O26 Rb2 Si6 Ti2'
_chemical_formula_weight         1879.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8809(5)
_cell_length_b                   23.1419(8)
_cell_length_c                   16.9695(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.9833(8)
_cell_angle_gamma                90
_cell_volume                     5184.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.03

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   Multi_scan
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  0.7453
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            89116
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15821
_reflns_number_gt                13014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+1.6076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15821
_refine_ls_number_parameters     735
_refine_ls_number_restraints     1540
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.61258(2) 0.45955(2) 0.45810(2) 0.02685(4) Uani 1 1 d . . . . .
Ti1 Ti 0.58640(2) 0.43588(2) 0.67878(2) 0.01838(5) Uani 1 1 d . . . . .
Si1 Si 0.51405(3) 0.55807(2) 0.75464(2) 0.01992(7) Uani 1 1 d D . . . .
Si2 Si 0.50365(3) 0.31421(2) 0.75499(2) 0.02205(8) Uani 1 1 d D . . . .
Si3 Si 0.81906(3) 0.43691(2) 0.65387(3) 0.02510(8) Uani 1 1 d D . . . .
O1 O 0.56808(8) 0.50018(4) 0.73854(6) 0.0283(2) Uani 1 1 d . . . . .
O2 O 0.55266(7) 0.57819(4) 0.85074(6) 0.02408(19) Uani 1 1 d . . . . .
O5 O 0.54410(8) 0.37020(4) 0.72020(7) 0.0282(2) Uani 1 1 d . . . . .
O7 O 0.53953(8) 0.31153(5) 0.85603(6) 0.0281(2) Uani 1 1 d . . . . .
O9 O 0.72303(8) 0.43053(5) 0.68644(7) 0.0307(2) Uani 1 1 d . . . . .
O12 O 0.80686(8) 0.49025(4) 0.58807(7) 0.0281(2) Uani 1 1 d . . . . .
O13 O 0.51871(8) 0.44560(5) 0.57945(6) 0.0287(2) Uani 1 1 d . . . . .
C1 C 0.64806(11) 0.57008(7) 0.91498(9) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.65411(16) 0.50826(8) 0.94722(12) 0.0472(4) Uani 1 1 d . . . . .
H2A H 0.650285 0.481242 0.901888 0.071 Uiso 1 1 calc R U . . .
H2B H 0.597601 0.501073 0.969095 0.071 Uiso 1 1 calc R U . . .
H2C H 0.718321 0.502734 0.991407 0.071 Uiso 1 1 calc R U . . .
C3 C 0.73607(13) 0.58207(10) 0.88204(11) 0.0447(4) Uani 1 1 d . . . . .
H3A H 0.734539 0.554516 0.837817 0.067 Uiso 1 1 calc R U . . .
H3B H 0.799976 0.577948 0.927010 0.067 Uiso 1 1 calc R U . . .
H3C H 0.730522 0.621502 0.860014 0.067 Uiso 1 1 calc R U . . .
C4 C 0.64724(14) 0.61288(8) 0.98276(10) 0.0403(4) Uani 1 1 d . . . . .
H4A H 0.643007 0.652307 0.960866 0.060 Uiso 1 1 calc R U . . .
H4B H 0.709588 0.608643 1.029299 0.060 Uiso 1 1 calc R U . . .
H4C H 0.588583 0.605284 1.001788 0.060 Uiso 1 1 calc R U . . .
O3 O 0.39090(8) 0.55172(5) 0.72586(6) 0.0262(2) Uani 1 1 d D U . . .
C5 C 0.3254(4) 0.5249(4) 0.7680(5) 0.0274(15) Uani 0.498(9) 1 d D U P A 1
C6 C 0.3715(6) 0.4691(3) 0.8090(5) 0.0460(16) Uani 0.498(9) 1 d D U P A 1
H6A H 0.378064 0.441889 0.766736 0.069 Uiso 0.498(9) 1 calc R U P A 1
H6B H 0.327768 0.452303 0.838655 0.069 Uiso 0.498(9) 1 calc R U P A 1
H6C H 0.438574 0.476910 0.848323 0.069 Uiso 0.498(9) 1 calc R U P A 1
C7 C 0.3103(4) 0.56692(19) 0.8318(3) 0.0384(10) Uani 0.498(9) 1 d D U P A 1
H7A H 0.284295 0.603624 0.804732 0.058 Uiso 0.498(9) 1 calc R U P A 1
H7B H 0.375209 0.573572 0.874712 0.058 Uiso 0.498(9) 1 calc R U P A 1
H7C H 0.261707 0.550708 0.857143 0.058 Uiso 0.498(9) 1 calc R U P A 1
C8 C 0.2258(4) 0.5137(4) 0.7009(3) 0.0584(19) Uani 0.498(9) 1 d D U P A 1
H8A H 0.197442 0.550431 0.675246 0.088 Uiso 0.498(9) 1 calc R U P A 1
H8B H 0.178191 0.495319 0.725344 0.088 Uiso 0.498(9) 1 calc R U P A 1
H8C H 0.237557 0.488177 0.658694 0.088 Uiso 0.498(9) 1 calc R U P A 1
C5A C 0.3257(5) 0.5190(4) 0.7621(6) 0.0299(16) Uani 0.502(9) 1 d D U P A 2
C6A C 0.3846(7) 0.4805(3) 0.8327(4) 0.0507(19) Uani 0.502(9) 1 d D U P A 2
H6AA H 0.337388 0.460092 0.855557 0.076 Uiso 0.502(9) 1 calc R U P A 2
H6AB H 0.430599 0.504244 0.876097 0.076 Uiso 0.502(9) 1 calc R U P A 2
H6AC H 0.423925 0.452402 0.812215 0.076 Uiso 0.502(9) 1 calc R U P A 2
C7A C 0.2647(6) 0.5638(2) 0.7911(6) 0.0619(18) Uani 0.502(9) 1 d D U P A 2
H7AA H 0.310465 0.587966 0.834037 0.093 Uiso 0.502(9) 1 calc R U P A 2
H7AB H 0.216374 0.544448 0.813829 0.093 Uiso 0.502(9) 1 calc R U P A 2
H7AC H 0.227833 0.588142 0.744173 0.093 Uiso 0.502(9) 1 calc R U P A 2
C8A C 0.2590(4) 0.4815(2) 0.6939(2) 0.0428(12) Uani 0.502(9) 1 d D U P A 2
H8AA H 0.223158 0.505740 0.646623 0.064 Uiso 0.502(9) 1 calc R U P A 2
H8AB H 0.209668 0.461117 0.714493 0.064 Uiso 0.502(9) 1 calc R U P A 2
H8AC H 0.300962 0.453241 0.676450 0.064 Uiso 0.502(9) 1 calc R U P A 2
O4 O 0.53359(8) 0.60622(4) 0.69087(6) 0.02448(19) Uani 1 1 d D U . . .
C9 C 0.52010(11) 0.66831(6) 0.68552(9) 0.0282(3) Uani 1 1 d D U . . .
C10 C 0.5059(4) 0.69484(14) 0.7615(3) 0.0541(12) Uani 0.572(4) 1 d D U P B 1
H10A H 0.495349 0.736550 0.753172 0.081 Uiso 0.572(4) 1 calc R U P B 1
H10B H 0.566371 0.687861 0.808943 0.081 Uiso 0.572(4) 1 calc R U P B 1
H10C H 0.446813 0.677507 0.772289 0.081 Uiso 0.572(4) 1 calc R U P B 1
C11 C 0.6158(2) 0.69336(13) 0.6705(2) 0.0397(8) Uani 0.572(4) 1 d D U P B 1
H11A H 0.625451 0.675354 0.621194 0.060 Uiso 0.572(4) 1 calc R U P B 1
H11B H 0.674855 0.685462 0.718678 0.060 Uiso 0.572(4) 1 calc R U P B 1
H11C H 0.607936 0.735203 0.662009 0.060 Uiso 0.572(4) 1 calc R U P B 1
C12 C 0.4289(3) 0.68062(16) 0.6100(3) 0.0534(11) Uani 0.572(4) 1 d D U P B 1
H12A H 0.420335 0.722478 0.602163 0.080 Uiso 0.572(4) 1 calc R U P B 1
H12B H 0.367935 0.664031 0.618571 0.080 Uiso 0.572(4) 1 calc R U P B 1
H12C H 0.439791 0.663264 0.560776 0.080 Uiso 0.572(4) 1 calc R U P B 1
C10A C 0.4373(3) 0.68700(17) 0.7238(3) 0.0349(9) Uani 0.428(4) 1 d D U P B 2
H10D H 0.373167 0.668083 0.694020 0.052 Uiso 0.428(4) 1 calc R U P B 2
H10E H 0.428622 0.729022 0.719242 0.052 Uiso 0.428(4) 1 calc R U P B 2
H10F H 0.457464 0.675725 0.782269 0.052 Uiso 0.428(4) 1 calc R U P B 2
C11A C 0.6199(3) 0.69409(17) 0.7363(4) 0.0440(12) Uani 0.428(4) 1 d D U P B 2
H11D H 0.674752 0.677578 0.718380 0.066 Uiso 0.428(4) 1 calc R U P B 2
H11E H 0.631611 0.685346 0.794977 0.066 Uiso 0.428(4) 1 calc R U P B 2
H11F H 0.618092 0.736066 0.728327 0.066 Uiso 0.428(4) 1 calc R U P B 2
C12A C 0.4872(6) 0.6834(2) 0.5957(3) 0.0555(15) Uani 0.428(4) 1 d D U P B 2
H12D H 0.536587 0.668489 0.570178 0.083 Uiso 0.428(4) 1 calc R U P B 2
H12E H 0.482696 0.725551 0.589434 0.083 Uiso 0.428(4) 1 calc R U P B 2
H12F H 0.420721 0.666249 0.568446 0.083 Uiso 0.428(4) 1 calc R U P B 2
O6 O 0.38115(7) 0.31841(4) 0.72637(7) 0.0282(2) Uani 1 1 d D U . . .
C13 C 0.30674(11) 0.28469(7) 0.74923(10) 0.0303(3) Uani 1 1 d D U . . .
C14 C 0.2869(10) 0.3112(5) 0.8243(6) 0.059(3) Uani 0.55(3) 1 d D U P C 1
H14A H 0.262359 0.350853 0.811523 0.088 Uiso 0.55(3) 1 calc R U P C 1
H14B H 0.349725 0.311497 0.870905 0.088 Uiso 0.55(3) 1 calc R U P C 1
H14C H 0.235593 0.288307 0.839181 0.088 Uiso 0.55(3) 1 calc R U P C 1
C15 C 0.3338(12) 0.2218(4) 0.7585(9) 0.0428(18) Uani 0.55(3) 1 d D U P C 1
H15A H 0.331516 0.205823 0.704518 0.064 Uiso 0.55(3) 1 calc R U P C 1
H15B H 0.285274 0.201201 0.779786 0.064 Uiso 0.55(3) 1 calc R U P C 1
H15C H 0.402158 0.217293 0.797380 0.064 Uiso 0.55(3) 1 calc R U P C 1
C16 C 0.2093(6) 0.2959(6) 0.6770(6) 0.0460(17) Uani 0.55(3) 1 d D U P C 1
H16A H 0.193709 0.337310 0.673822 0.069 Uiso 0.55(3) 1 calc R U P C 1
H16B H 0.153031 0.274355 0.686375 0.069 Uiso 0.55(3) 1 calc R U P C 1
H16C H 0.219169 0.283198 0.624973 0.069 Uiso 0.55(3) 1 calc R U P C 1
O8 O 0.54408(8) 0.25541(4) 0.72340(6) 0.0289(2) Uani 1 1 d D U . . .
C21 C 0.5495(8) 0.2415(4) 0.6412(4) 0.0277(14) Uani 0.55(3) 1 d D U P C 1
C22 C 0.5427(11) 0.1758(4) 0.6353(9) 0.0413(16) Uani 0.55(3) 1 d D U P C 1
H22A H 0.545465 0.163424 0.580823 0.062 Uiso 0.55(3) 1 calc R U P C 1
H22B H 0.478671 0.163014 0.642649 0.062 Uiso 0.55(3) 1 calc R U P C 1
H22C H 0.599445 0.158741 0.678653 0.062 Uiso 0.55(3) 1 calc R U P C 1
C23 C 0.6483(10) 0.2643(7) 0.6319(9) 0.043(2) Uani 0.55(3) 1 d D U P C 1
H23A H 0.653889 0.252506 0.577996 0.065 Uiso 0.55(3) 1 calc R U P C 1
H23B H 0.705469 0.248592 0.676197 0.065 Uiso 0.55(3) 1 calc R U P C 1
H23C H 0.649059 0.306616 0.635379 0.065 Uiso 0.55(3) 1 calc R U P C 1
C24 C 0.4599(9) 0.2690(6) 0.5743(8) 0.0426(19) Uani 0.55(3) 1 d D U P C 1
H24A H 0.456881 0.253418 0.519849 0.064 Uiso 0.55(3) 1 calc R U P C 1
H24B H 0.469183 0.310984 0.574329 0.064 Uiso 0.55(3) 1 calc R U P C 1
H24C H 0.396710 0.260100 0.586011 0.064 Uiso 0.55(3) 1 calc R U P C 1
C14A C 0.2979(8) 0.3107(6) 0.8282(6) 0.041(2) Uani 0.45(3) 1 d D U P C 2
H14D H 0.281851 0.351890 0.819583 0.061 Uiso 0.45(3) 1 calc R U P C 2
H14E H 0.362266 0.306004 0.872502 0.061 Uiso 0.45(3) 1 calc R U P C 2
H14F H 0.243933 0.291045 0.843744 0.061 Uiso 0.45(3) 1 calc R U P C 2
C15A C 0.3442(14) 0.2221(4) 0.7724(13) 0.049(3) Uani 0.45(3) 1 d D U P C 2
H15D H 0.290871 0.199746 0.785164 0.073 Uiso 0.45(3) 1 calc R U P C 2
H15E H 0.404818 0.222750 0.821007 0.073 Uiso 0.45(3) 1 calc R U P C 2
H15F H 0.360464 0.204199 0.725765 0.073 Uiso 0.45(3) 1 calc R U P C 2
C16A C 0.2139(9) 0.2818(9) 0.6743(8) 0.062(3) Uani 0.45(3) 1 d D U P C 2
H16D H 0.192697 0.321027 0.654725 0.094 Uiso 0.45(3) 1 calc R U P C 2
H16E H 0.159043 0.262489 0.689065 0.094 Uiso 0.45(3) 1 calc R U P C 2
H16F H 0.229533 0.259986 0.630224 0.094 Uiso 0.45(3) 1 calc R U P C 2
C21A C 0.5372(10) 0.2363(5) 0.6407(6) 0.035(2) Uani 0.45(3) 1 d D U P C 2
C22A C 0.5362(17) 0.1708(6) 0.6442(14) 0.058(4) Uani 0.45(3) 1 d D U P C 2
H22D H 0.477150 0.157831 0.659467 0.086 Uiso 0.45(3) 1 calc R U P C 2
H22E H 0.598218 0.157122 0.685549 0.086 Uiso 0.45(3) 1 calc R U P C 2
H22F H 0.532643 0.155003 0.589727 0.086 Uiso 0.45(3) 1 calc R U P C 2
C23A C 0.6337(11) 0.2585(7) 0.6251(10) 0.0345(18) Uani 0.45(3) 1 d D U P C 2
H23D H 0.637657 0.243100 0.572442 0.052 Uiso 0.45(3) 1 calc R U P C 2
H23E H 0.692965 0.245903 0.670240 0.052 Uiso 0.45(3) 1 calc R U P C 2
H23F H 0.632091 0.300859 0.622714 0.052 Uiso 0.45(3) 1 calc R U P C 2
C24A C 0.4427(10) 0.2600(8) 0.5775(9) 0.041(2) Uani 0.45(3) 1 d D U P C 2
H24D H 0.442211 0.248781 0.521731 0.061 Uiso 0.45(3) 1 calc R U P C 2
H24E H 0.442369 0.302258 0.581564 0.061 Uiso 0.45(3) 1 calc R U P C 2
H24F H 0.382539 0.244334 0.588524 0.061 Uiso 0.45(3) 1 calc R U P C 2
C17 C 0.63709(11) 0.30148(6) 0.91518(9) 0.0275(3) Uani 1 1 d . . . . .
C18 C 0.63402(15) 0.33143(8) 0.99475(11) 0.0430(4) Uani 1 1 d . . . . .
H18A H 0.623633 0.373002 0.984677 0.064 Uiso 1 1 calc R U . . .
H18B H 0.698230 0.324932 1.038557 0.064 Uiso 1 1 calc R U . . .
H18C H 0.578239 0.315533 1.011995 0.064 Uiso 1 1 calc R U . . .
C19 C 0.65133(14) 0.23682(7) 0.92859(11) 0.0384(4) Uani 1 1 d . . . . .
H19A H 0.649757 0.218160 0.876368 0.058 Uiso 1 1 calc R U . . .
H19B H 0.596710 0.221273 0.947660 0.058 Uiso 1 1 calc R U . . .
H19C H 0.716719 0.229258 0.970418 0.058 Uiso 1 1 calc R U . . .
C20 C 0.72128(13) 0.32687(9) 0.88599(12) 0.0420(4) Uani 1 1 d . . . . .
H20A H 0.723081 0.307005 0.835467 0.063 Uiso 1 1 calc R U . . .
H20B H 0.786394 0.321831 0.929292 0.063 Uiso 1 1 calc R U . . .
H20C H 0.708603 0.368145 0.874412 0.063 Uiso 1 1 calc R U . . .
O10 O 0.92304(8) 0.44796(5) 0.72898(7) 0.0312(2) Uani 1 1 d D U . . .
C25 C 0.9565(6) 0.4272(5) 0.8134(4) 0.0306(15) Uani 0.58(5) 1 d D U P D 1
C26 C 0.9001(12) 0.4587(7) 0.8643(8) 0.040(2) Uani 0.58(5) 1 d D U P D 1
H26A H 0.913719 0.500243 0.863991 0.061 Uiso 0.58(5) 1 calc R U P D 1
H26B H 0.923040 0.444366 0.921430 0.061 Uiso 0.58(5) 1 calc R U P D 1
H26C H 0.827240 0.451805 0.840357 0.061 Uiso 0.58(5) 1 calc R U P D 1
C27 C 0.9439(11) 0.3620(5) 0.8158(10) 0.043(2) Uani 0.58(5) 1 d D U P D 1
H27A H 0.871933 0.352154 0.792907 0.065 Uiso 0.58(5) 1 calc R U P D 1
H27B H 0.969596 0.348534 0.873210 0.065 Uiso 0.58(5) 1 calc R U P D 1
H27C H 0.981854 0.343439 0.782740 0.065 Uiso 0.58(5) 1 calc R U P D 1
C28 C 1.0700(6) 0.4422(8) 0.8445(8) 0.0418(19) Uani 0.58(5) 1 d D U P D 1
H28A H 1.103524 0.426350 0.806242 0.063 Uiso 0.58(5) 1 calc R U P D 1
H28B H 1.100427 0.425631 0.899731 0.063 Uiso 0.58(5) 1 calc R U P D 1
H28C H 1.078221 0.484325 0.847342 0.063 Uiso 0.58(5) 1 calc R U P D 1
C25A C 0.9599(10) 0.4211(7) 0.8104(5) 0.034(2) Uani 0.42(5) 1 d D U P D 2
C26A C 0.9102(16) 0.4519(9) 0.8670(11) 0.038(2) Uani 0.42(5) 1 d D U P D 2
H26D H 0.928554 0.492973 0.870517 0.057 Uiso 0.42(5) 1 calc R U P D 2
H26E H 0.933649 0.434699 0.922424 0.057 Uiso 0.42(5) 1 calc R U P D 2
H26F H 0.836465 0.448052 0.844543 0.057 Uiso 0.42(5) 1 calc R U P D 2
C27A C 0.9308(16) 0.3576(5) 0.8034(13) 0.039(2) Uani 0.42(5) 1 d D U P D 2
H27D H 0.856989 0.353985 0.781191 0.059 Uiso 0.42(5) 1 calc R U P D 2
H27E H 0.954531 0.339578 0.858249 0.059 Uiso 0.42(5) 1 calc R U P D 2
H27F H 0.962150 0.338217 0.766071 0.059 Uiso 0.42(5) 1 calc R U P D 2
C28A C 1.0731(10) 0.4292(12) 0.8402(13) 0.051(3) Uani 0.42(5) 1 d D U P D 2
H28D H 1.104207 0.404386 0.808014 0.076 Uiso 0.42(5) 1 calc R U P D 2
H28E H 1.099419 0.418857 0.898949 0.076 Uiso 0.42(5) 1 calc R U P D 2
H28F H 1.089267 0.469702 0.832955 0.076 Uiso 0.42(5) 1 calc R U P D 2
O11 O 0.82109(9) 0.37900(5) 0.59991(8) 0.0346(2) Uani 1 1 d D U . . .
C29 C 0.8866(6) 0.3622(3) 0.5516(4) 0.0381(12) Uani 0.65(2) 1 d D U P E 1
C30 C 0.8790(10) 0.2965(2) 0.5458(7) 0.0605(19) Uani 0.65(2) 1 d D U P E 1
H30A H 0.808607 0.285272 0.518071 0.091 Uiso 0.65(2) 1 calc R U P E 1
H30B H 0.901495 0.279888 0.601670 0.091 Uiso 0.65(2) 1 calc R U P E 1
H30C H 0.922137 0.282034 0.514000 0.091 Uiso 0.65(2) 1 calc R U P E 1
C31 C 0.9957(6) 0.3819(6) 0.5932(8) 0.0511(19) Uani 0.65(2) 1 d D U P E 1
H31A H 1.038480 0.368955 0.560257 0.077 Uiso 0.65(2) 1 calc R U P E 1
H31B H 1.020674 0.365263 0.648907 0.077 Uiso 0.65(2) 1 calc R U P E 1
H31C H 0.997777 0.424182 0.597078 0.077 Uiso 0.65(2) 1 calc R U P E 1
C32 C 0.8488(5) 0.3891(3) 0.4653(4) 0.0430(12) Uani 0.65(2) 1 d D U P E 1
H32A H 0.891975 0.376451 0.432523 0.065 Uiso 0.65(2) 1 calc R U P E 1
H32B H 0.851239 0.431300 0.470132 0.065 Uiso 0.65(2) 1 calc R U P E 1
H32C H 0.778898 0.376763 0.437928 0.065 Uiso 0.65(2) 1 calc R U P E 1
C29A C 0.8912(11) 0.3584(6) 0.5588(8) 0.045(3) Uani 0.35(2) 1 d D U P E 2
C30A C 0.9079(10) 0.2943(4) 0.5787(13) 0.055(3) Uani 0.35(2) 1 d D U P E 2
H30D H 0.842271 0.274844 0.566472 0.082 Uiso 0.35(2) 1 calc R U P E 2
H30E H 0.945629 0.289564 0.637565 0.082 Uiso 0.35(2) 1 calc R U P E 2
H30F H 0.946637 0.277380 0.544992 0.082 Uiso 0.35(2) 1 calc R U P E 2
C31A C 0.9902(12) 0.3919(9) 0.5869(16) 0.050(3) Uani 0.35(2) 1 d D U P E 2
H31D H 1.035832 0.377789 0.557147 0.075 Uiso 0.35(2) 1 calc R U P E 2
H31E H 1.021949 0.386455 0.646578 0.075 Uiso 0.35(2) 1 calc R U P E 2
H31F H 0.976606 0.433091 0.575092 0.075 Uiso 0.35(2) 1 calc R U P E 2
C32A C 0.8386(13) 0.3715(9) 0.4678(8) 0.061(3) Uani 0.35(2) 1 d D U P E 2
H32D H 0.882341 0.359732 0.435003 0.091 Uiso 0.35(2) 1 calc R U P E 2
H32E H 0.824977 0.413042 0.460721 0.091 Uiso 0.35(2) 1 calc R U P E 2
H32F H 0.774589 0.350151 0.448959 0.091 Uiso 0.35(2) 1 calc R U P E 2
C33 C 0.82649(12) 0.55188(6) 0.60230(10) 0.0294(3) Uani 1 1 d . . . . .
C34 C 0.79056(15) 0.57254(7) 0.67289(12) 0.0410(4) Uani 1 1 d . . . . .
H34A H 0.802982 0.614140 0.680860 0.061 Uiso 1 1 calc R U . . .
H34B H 0.827519 0.551989 0.723736 0.061 Uiso 1 1 calc R U . . .
H34C H 0.717881 0.564898 0.659889 0.061 Uiso 1 1 calc R U . . .
C35 C 0.93972(14) 0.56194(9) 0.62134(14) 0.0460(4) Uani 1 1 d . . . . .
H35A H 0.961432 0.548147 0.574905 0.069 Uiso 1 1 calc R U . . .
H35B H 0.976399 0.540822 0.671735 0.069 Uiso 1 1 calc R U . . .
H35C H 0.954250 0.603326 0.629658 0.069 Uiso 1 1 calc R U . . .
C36 C 0.76835(17) 0.58160(8) 0.52204(12) 0.0478(5) Uani 1 1 d . . . . .
H36A H 0.788434 0.565150 0.476234 0.057 Uiso 1 1 calc R U . . .
H36B H 0.783525 0.623047 0.526424 0.057 Uiso 1 1 calc R U . . .
H36C H 0.695541 0.575791 0.511593 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Rb1 O13 2.7748(11) . ?
Rb1 O13 2.7979(11) 3_666 ?
Rb1 O12 2.9947(11) . ?
Rb1 O4 3.1076(10) 3_666 ?
Rb1 O3 3.1181(10) 3_666 ?
Rb1 C12 3.432(4) 3_666 ?
Rb1 Si1 3.5173(4) 3_666 ?
Rb1 C36 3.5186(19) . ?
Rb1 C12A 3.595(6) 3_666 ?
Rb1 O1 3.6228(11) 3_666 ?
Rb1 C32 3.630(8) . ?
Rb1 Si3 3.6941(4) . ?
Ti1 O13 1.6723(10) . ?
Ti1 O5 1.8450(10) . ?
Ti1 O1 1.8618(10) . ?
Ti1 O9 1.8646(10) . ?
Si1 O1 1.5994(10) . ?
Si1 O2 1.6198(10) . ?
Si1 O3 1.6331(11) . ?
Si1 O4 1.6333(10) . ?
Si2 O5 1.5962(10) . ?
Si2 O6 1.6207(11) . ?
Si2 O8 1.6248(11) . ?
Si2 O7 1.6323(11) . ?
Si3 O9 1.5998(11) . ?
Si3 O10 1.6239(12) . ?
Si3 O11 1.6282(11) . ?
Si3 O12 1.6379(11) . ?
O2 C1 1.4442(17) . ?
O7 C17 1.4339(17) . ?
O12 C33 1.4581(17) . ?
C1 C3 1.518(2) . ?
C1 C4 1.521(2) . ?
C1 C2 1.525(2) . ?
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 . ?
O3 C5A 1.454(6) . ?
O3 C5 1.458(6) . ?
C5 C6 1.513(9) . ?
C5 C7 1.516(9) . ?
C5 C8 1.518(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 . ?
C5A C8A 1.512(8) . ?
C5A C6A 1.514(9) . ?
C5A C7A 1.515(9) . ?
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 . ?
O4 C9 1.4483(17) . ?
C9 C12A 1.492(4) . ?
C9 C10 1.495(4) . ?
C9 C11A 1.510(4) . ?
C9 C12 1.524(4) . ?
C9 C11 1.541(3) . ?
C9 C10A 1.546(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 . ?
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 . ?
O6 C13 1.4399(17) . ?
C13 C15 1.499(8) . ?
C13 C16A 1.507(9) . ?
C13 C14A 1.507(8) . ?
C13 C14 1.514(6) . ?
C13 C16 1.541(7) . ?
C13 C15A 1.548(9) . ?
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 . ?
O8 C21A 1.446(7) . ?
O8 C21 1.456(5) . ?
C21 C23 1.523(8) . ?
C21 C22 1.525(7) . ?
C21 C24 1.539(8) . ?
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 . ?
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 . ?
C21A C24A 1.517(10) . ?
C21A C22A 1.519(10) . ?
C21A C23A 1.532(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 . ?
C17 C19 1.517(2) . ?
C17 C20 1.521(2) . ?
C17 C18 1.530(2) . ?
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 . ?
O10 C25 1.445(5) . ?
O10 C25A 1.457(8) . ?
C25 C26 1.519(8) . ?
C25 C27 1.520(8) . ?
C25 C28 1.538(7) . ?
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 1.507(11) . ?
C25A C27A 1.518(11) . ?
C25A C26A 1.522(11) . ?
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 . ?
O11 C29A 1.443(8) . ?
O11 C29 1.453(4) . ?
C29 C30 1.526(6) . ?
C29 C32 1.527(7) . ?
C29 C31 1.529(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 . ?
C29A C31A 1.520(12) . ?
C29A C32A 1.521(11) . ?
C29A C30A 1.523(11) . ?
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 . ?
C33 C34 1.510(2) . ?
C33 C36 1.517(2) . ?
C33 C35 1.522(2) . ?
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_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 Rb1 O13 80.69(3) . 3_666 ?
O13 Rb1 O12 90.20(3) . . ?
O13 Rb1 O12 110.90(3) 3_666 . ?
O13 Rb1 O4 102.03(3) . 3_666 ?
O13 Rb1 O4 89.04(3) 3_666 3_666 ?
O12 Rb1 O4 158.21(3) . 3_666 ?
O13 Rb1 O3 150.18(3) . 3_666 ?
O13 Rb1 O3 91.72(3) 3_666 3_666 ?
O12 Rb1 O3 119.29(3) . 3_666 ?
O4 Rb1 O3 48.71(3) 3_666 3_666 ?
O13 Rb1 C12 94.10(9) . 3_666 ?
O13 Rb1 C12 129.42(6) 3_666 3_666 ?
O12 Rb1 C12 119.44(6) . 3_666 ?
O4 Rb1 C12 42.57(6) 3_666 3_666 ?
O3 Rb1 C12 68.56(8) 3_666 3_666 ?
O13 Rb1 Si1 123.22(2) . 3_666 ?
O13 Rb1 Si1 76.89(2) 3_666 3_666 ?
O12 Rb1 Si1 146.56(2) . 3_666 ?
O4 Rb1 Si1 27.670(18) 3_666 3_666 ?
O3 Rb1 Si1 27.666(19) 3_666 3_666 ?
C12 Rb1 Si1 64.28(7) 3_666 3_666 ?
O13 Rb1 C36 104.43(4) . . ?
O13 Rb1 C36 74.67(4) 3_666 . ?
O12 Rb1 C36 41.81(4) . . ?
O4 Rb1 C36 145.97(4) 3_666 . ?
O3 Rb1 C36 101.19(4) 3_666 . ?
C12 Rb1 C36 152.34(8) 3_666 . ?
Si1 Rb1 C36 118.32(3) 3_666 . ?
O13 Rb1 C12A 81.31(9) . 3_666 ?
O13 Rb1 C12A 119.44(11) 3_666 3_666 ?
O12 Rb1 C12A 126.45(10) . 3_666 ?
O4 Rb1 C12A 40.44(8) 3_666 3_666 ?
O3 Rb1 C12A 77.47(8) 3_666 3_666 ?
C12 Rb1 C12A 14.75(10) 3_666 3_666 ?
Si1 Rb1 C12A 66.51(7) 3_666 3_666 ?
C36 Rb1 C12A 165.73(12) . 3_666 ?
O13 Rb1 O1 111.31(3) . 3_666 ?
O13 Rb1 O1 51.06(3) 3_666 3_666 ?
O12 Rb1 O1 145.81(3) . 3_666 ?
O4 Rb1 O1 44.30(2) 3_666 3_666 ?
O3 Rb1 O1 46.14(3) 3_666 3_666 ?
C12 Rb1 O1 86.36(6) 3_666 3_666 ?
Si1 Rb1 O1 25.834(16) 3_666 3_666 ?
C36 Rb1 O1 105.21(3) . 3_666 ?
O13 Rb1 C32 123.29(10) . . ?
O13 Rb1 C32 151.42(12) 3_666 . ?
O12 Rb1 C32 58.87(11) . . ?
O4 Rb1 C32 99.41(11) 3_666 . ?
O3 Rb1 C32 74.38(10) 3_666 . ?
C12 Rb1 C32 69.06(14) 3_666 . ?
Si1 Rb1 C32 98.19(10) 3_666 . ?
C36 Rb1 C32 83.54(13) . . ?
O1 Rb1 C32 120.52(10) 3_666 . ?
O13 Rb1 Si3 74.21(2) . . ?
O13 Rb1 Si3 125.88(2) 3_666 . ?
O12 Rb1 Si3 25.73(2) . . ?
O4 Rb1 Si3 142.42(2) 3_666 . ?
O3 Rb1 Si3 131.02(2) 3_666 . ?
C12 Rb1 Si3 99.88(6) 3_666 . ?
Si1 Rb1 Si3 155.467(10) 3_666 . ?
C36 Rb1 Si3 66.69(3) . . ?
C12A Rb1 Si3 103.23(8) 3_666 . ?
O1 Rb1 Si3 171.514(18) 3_666 . ?
C32 Rb1 Si3 57.59(10) . . ?
O13 Ti1 O5 110.42(5) . . ?
O13 Ti1 O1 108.23(5) . . ?
O5 Ti1 O1 109.74(5) . . ?
O13 Ti1 O9 108.79(5) . . ?
O5 Ti1 O9 110.81(5) . . ?
O1 Ti1 O9 108.79(5) . . ?
O13 Ti1 Rb1 40.06(4) . 3_666 ?
O5 Ti1 Rb1 119.51(3) . 3_666 ?
O1 Ti1 Rb1 68.55(3) . 3_666 ?
O9 Ti1 Rb1 127.35(4) . 3_666 ?
O13 Ti1 Rb1 37.39(4) . . ?
O5 Ti1 Rb1 127.93(4) . . ?
O1 Ti1 Rb1 118.58(3) . . ?
O9 Ti1 Rb1 71.51(4) . . ?
Rb1 Ti1 Rb1 66.235(5) 3_666 . ?
O1 Si1 O2 112.70(6) . . ?
O1 Si1 O3 112.11(6) . . ?
O2 Si1 O3 108.50(5) . . ?
O1 Si1 O4 106.01(5) . . ?
O2 Si1 O4 113.58(5) . . ?
O3 Si1 O4 103.64(5) . . ?
O1 Si1 Rb1 80.77(4) . 3_666 ?
O2 Si1 Rb1 166.38(4) . 3_666 ?
O3 Si1 Rb1 62.44(4) . 3_666 ?
O4 Si1 Rb1 62.07(4) . 3_666 ?
O5 Si2 O6 107.26(6) . . ?
O5 Si2 O8 111.16(6) . . ?
O6 Si2 O8 112.87(6) . . ?
O5 Si2 O7 113.04(6) . . ?
O6 Si2 O7 105.59(6) . . ?
O8 Si2 O7 106.88(6) . . ?
O9 Si3 O10 112.13(6) . . ?
O9 Si3 O11 106.23(6) . . ?
O10 Si3 O11 113.92(6) . . ?
O9 Si3 O12 112.53(6) . . ?
O10 Si3 O12 107.23(6) . . ?
O11 Si3 O12 104.66(6) . . ?
O9 Si3 Rb1 79.98(4) . . ?
O10 Si3 Rb1 159.77(4) . . ?
O11 Si3 Rb1 75.78(5) . . ?
O12 Si3 Rb1 52.54(4) . . ?
Si1 O1 Ti1 155.86(7) . . ?
Si1 O1 Rb1 73.39(4) . 3_666 ?
Ti1 O1 Rb1 82.87(4) . 3_666 ?
C1 O2 Si1 131.59(9) . . ?
Si2 O5 Ti1 178.05(7) . . ?
C17 O7 Si2 131.10(9) . . ?
Si3 O9 Ti1 155.21(8) . . ?
C33 O12 Si3 130.51(10) . . ?
C33 O12 Rb1 115.71(8) . . ?
Si3 O12 Rb1 101.74(5) . . ?
Ti1 O13 Rb1 121.14(5) . . ?
Ti1 O13 Rb1 117.31(5) . 3_666 ?
Rb1 O13 Rb1 99.31(3) . 3_666 ?
O2 C1 C3 110.67(12) . . ?
O2 C1 C4 105.48(12) . . ?
C3 C1 C4 110.75(15) . . ?
O2 C1 C2 109.20(13) . . ?
C3 C1 C2 110.02(15) . . ?
C4 C1 C2 110.63(14) . . ?
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 . . ?
C5A O3 Si1 130.6(4) . . ?
C5 O3 Si1 130.2(3) . . ?
C5 O3 Rb1 129.5(3) . 3_666 ?
Si1 O3 Rb1 89.89(4) . 3_666 ?
O3 C5 C6 110.5(5) . . ?
O3 C5 C7 108.8(5) . . ?
C6 C5 C7 110.6(6) . . ?
O3 C5 C8 105.4(5) . . ?
C6 C5 C8 110.9(6) . . ?
C7 C5 C8 110.5(5) . . ?
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 . . ?
O3 C5A C8A 106.8(5) . . ?
O3 C5A C6A 112.7(6) . . ?
C8A C5A C6A 108.8(6) . . ?
O3 C5A C7A 105.3(6) . . ?
C8A C5A C7A 111.8(5) . . ?
C6A C5A C7A 111.4(7) . . ?
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 . . ?
C9 O4 Si1 132.36(9) . . ?
C9 O4 Rb1 113.31(8) . 3_666 ?
Si1 O4 Rb1 90.26(4) . 3_666 ?
O4 C9 C12A 106.9(2) . . ?
O4 C9 C10 113.71(16) . . ?
O4 C9 C11A 106.15(19) . . ?
C12A C9 C11A 115.3(3) . . ?
O4 C9 C12 107.21(18) . . ?
C10 C9 C12 110.6(3) . . ?
O4 C9 C11 106.40(15) . . ?
C10 C9 C11 109.8(2) . . ?
C12 C9 C11 109.0(2) . . ?
O4 C9 C10A 110.46(18) . . ?
C12A C9 C10A 109.3(3) . . ?
C11A C9 C10A 108.7(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 Rb1 96.66(17) . 3_666 ?
C9 C12 H12A 109.5 . . ?
Rb1 C12 H12A 152.6 3_666 . ?
C9 C12 H12B 109.5 . . ?
Rb1 C12 H12B 67.5 3_666 . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
Rb1 C12 H12C 51.6 3_666 . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A Rb1 90.9(2) . 3_666 ?
C9 C12A H12D 109.5 . . ?
Rb1 C12A H12D 80.2 3_666 . ?
C9 C12A H12E 109.5 . . ?
Rb1 C12A H12E 151.8 3_666 . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
Rb1 C12A H12F 43.4 3_666 . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C13 O6 Si2 131.32(10) . . ?
O6 C13 C15 112.2(6) . . ?
O6 C13 C16A 107.1(7) . . ?
O6 C13 C14A 106.6(5) . . ?
C16A C13 C14A 119.0(9) . . ?
O6 C13 C14 109.9(5) . . ?
C15 C13 C14 114.1(7) . . ?
O6 C13 C16 102.8(4) . . ?
C15 C13 C16 112.1(7) . . ?
C14 C13 C16 104.9(7) . . ?
O6 C13 C15A 111.3(7) . . ?
C16A C13 C15A 107.8(9) . . ?
C14A C13 C15A 105.1(8) . . ?
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 . . ?
C21A O8 Si2 130.5(5) . . ?
C21 O8 Si2 128.8(3) . . ?
O8 C21 C23 109.7(7) . . ?
O8 C21 C22 105.2(7) . . ?
C23 C21 C22 112.3(8) . . ?
O8 C21 C24 110.3(7) . . ?
C23 C21 C24 109.2(8) . . ?
C22 C21 C24 110.1(8) . . ?
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 . . ?
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 . . ?
O8 C21A C24A 111.0(9) . . ?
O8 C21A C22A 105.4(10) . . ?
C24A C21A C22A 111.9(11) . . ?
O8 C21A C23A 105.4(9) . . ?
C24A C21A C23A 111.6(9) . . ?
C22A C21A C23A 111.2(10) . . ?
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 . . ?
O7 C17 C19 108.42(12) . . ?
O7 C17 C20 111.35(12) . . ?
C19 C17 C20 110.62(14) . . ?
O7 C17 C18 105.47(12) . . ?
C19 C17 C18 110.61(14) . . ?
C20 C17 C18 110.24(14) . . ?
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 . . ?
C25 O10 Si3 131.4(3) . . ?
C25A O10 Si3 130.1(5) . . ?
O10 C25 C26 109.9(7) . . ?
O10 C25 C27 110.6(7) . . ?
C26 C25 C27 112.1(8) . . ?
O10 C25 C28 104.3(7) . . ?
C26 C25 C28 110.4(8) . . ?
C27 C25 C28 109.3(7) . . ?
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 106.8(11) . . ?
O10 C25A C27A 109.4(8) . . ?
C28A C25A C27A 111.8(11) . . ?
O10 C25A C26A 107.7(11) . . ?
C28A C25A C26A 111.0(11) . . ?
C27A C25A C26A 110.1(12) . . ?
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 . . ?
C29A O11 Si3 132.5(6) . . ?
C29 O11 Si3 131.3(3) . . ?
O11 C29 C30 105.1(5) . . ?
O11 C29 C32 110.0(5) . . ?
C30 C29 C32 110.4(4) . . ?
O11 C29 C31 111.3(6) . . ?
C30 C29 C31 111.5(6) . . ?
C32 C29 C31 108.6(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 Rb1 104.8(4) . . ?
C29 C32 H32A 109.5 . . ?
Rb1 C32 H32A 145.0 . . ?
C29 C32 H32B 109.5 . . ?
Rb1 C32 H32B 64.1 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
Rb1 C32 H32C 50.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C29A C31A 111.0(12) . . ?
O11 C29A C32A 104.0(10) . . ?
C31A C29A C32A 108.8(13) . . ?
O11 C29A C30A 107.0(9) . . ?
C31A C29A C30A 111.5(12) . . ?
C32A C29A C30A 114.3(9) . . ?
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 Rb1 106.8(8) . . ?
C29A C32A H32D 109.5 . . ?
Rb1 C32A H32D 142.4 . . ?
C29A C32A H32E 109.5 . . ?
Rb1 C32A H32E 47.6 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
Rb1 C32A H32F 65.9 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O12 C33 C34 110.51(13) . . ?
O12 C33 C36 105.92(13) . . ?
C34 C33 C36 110.75(15) . . ?
O12 C33 C35 108.23(13) . . ?
C34 C33 C35 110.82(15) . . ?
C36 C33 C35 110.47(15) . . ?
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 Rb1 91.08(10) . . ?
C33 C36 H36A 109.5 . . ?
Rb1 C36 H36A 75.0 . . ?
C33 C36 H36B 109.5 . . ?
Rb1 C36 H36B 155.0 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
Rb1 C36 H36C 48.2 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
O2 Si1 O1 Ti1 166.95(15) . . . . ?
O3 Si1 O1 Ti1 44.19(18) . . . . ?
O4 Si1 O1 Ti1 -68.23(17) . . . . ?
Rb1 Si1 O1 Ti1 -10.93(16) 3_666 . . . ?
O2 Si1 O1 Rb1 177.88(5) . . . 3_666 ?
O3 Si1 O1 Rb1 55.12(5) . . . 3_666 ?
O4 Si1 O1 Rb1 -57.30(4) . . . 3_666 ?
O13 Ti1 O1 Si1 16.19(18) . . . . ?
O5 Ti1 O1 Si1 -104.37(17) . . . . ?
O9 Ti1 O1 Si1 134.25(16) . . . . ?
Rb1 Ti1 O1 Si1 10.55(15) 3_666 . . . ?
Rb1 Ti1 O1 Si1 55.55(18) . . . . ?
O13 Ti1 O1 Rb1 5.64(5) . . . 3_666 ?
O5 Ti1 O1 Rb1 -114.92(4) . . . 3_666 ?
O9 Ti1 O1 Rb1 123.70(4) . . . 3_666 ?
Rb1 Ti1 O1 Rb1 45.01(3) . . . 3_666 ?
O1 Si1 O2 C1 28.72(14) . . . . ?
O3 Si1 O2 C1 153.48(12) . . . . ?
O4 Si1 O2 C1 -91.85(13) . . . . ?
Rb1 Si1 O2 C1 -160.20(13) 3_666 . . . ?
O5 Si2 O7 C17 -70.56(13) . . . . ?
O6 Si2 O7 C17 172.47(12) . . . . ?
O8 Si2 O7 C17 52.05(13) . . . . ?
O10 Si3 O9 Ti1 151.28(16) . . . . ?
O11 Si3 O9 Ti1 -83.67(18) . . . . ?
O12 Si3 O9 Ti1 30.29(19) . . . . ?
Rb1 Si3 O9 Ti1 -11.80(16) . . . . ?
O13 Ti1 O9 Si3 14.50(19) . . . . ?
O5 Ti1 O9 Si3 136.06(16) . . . . ?
O1 Ti1 O9 Si3 -103.20(17) . . . . ?
Rb1 Ti1 O9 Si3 -26.28(19) 3_666 . . . ?
Rb1 Ti1 O9 Si3 11.57(16) . . . . ?
O9 Si3 O12 C33 83.22(13) . . . . ?
O10 Si3 O12 C33 -40.54(14) . . . . ?
O11 Si3 O12 C33 -161.87(12) . . . . ?
Rb1 Si3 O12 C33 139.48(14) . . . . ?
O9 Si3 O12 Rb1 -56.27(6) . . . . ?
O10 Si3 O12 Rb1 179.98(5) . . . . ?
O11 Si3 O12 Rb1 58.65(6) . . . . ?
O5 Ti1 O13 Rb1 -126.38(5) . . . . ?
O1 Ti1 O13 Rb1 113.48(6) . . . . ?
O9 Ti1 O13 Rb1 -4.58(7) . . . . ?
Rb1 Ti1 O13 Rb1 121.65(8) 3_666 . . . ?
O5 Ti1 O13 Rb1 111.97(6) . . . 3_666 ?
O1 Ti1 O13 Rb1 -8.18(7) . . . 3_666 ?
O9 Ti1 O13 Rb1 -126.23(5) . . . 3_666 ?
Rb1 Ti1 O13 Rb1 -121.65(8) . . . 3_666 ?
Si1 O2 C1 C3 44.54(19) . . . . ?
Si1 O2 C1 C4 164.36(11) . . . . ?
Si1 O2 C1 C2 -76.72(17) . . . . ?
O1 Si1 O3 C5A 71.5(5) . . . . ?
O2 Si1 O3 C5A -53.6(5) . . . . ?
O4 Si1 O3 C5A -174.6(5) . . . . ?
Rb1 Si1 O3 C5A 137.4(5) 3_666 . . . ?
O1 Si1 O3 C5 80.3(5) . . . . ?
O2 Si1 O3 C5 -44.8(5) . . . . ?
O4 Si1 O3 C5 -165.8(5) . . . . ?
Rb1 Si1 O3 C5 146.3(5) 3_666 . . . ?
O1 Si1 O3 Rb1 -65.97(5) . . . 3_666 ?
O2 Si1 O3 Rb1 168.92(4) . . . 3_666 ?
O4 Si1 O3 Rb1 47.91(5) . . . 3_666 ?
Si1 O3 C5 C6 -40.8(8) . . . . ?
Rb1 O3 C5 C6 93.2(6) 3_666 . . . ?
Si1 O3 C5 C7 80.7(6) . . . . ?
Rb1 O3 C5 C7 -145.3(3) 3_666 . . . ?
Si1 O3 C5 C8 -160.7(4) . . . . ?
Rb1 O3 C5 C8 -26.7(8) 3_666 . . . ?
Si1 O3 C5A C8A -126.2(5) . . . . ?
Rb1 O3 C5A C8A -0.9(7) 3_666 . . . ?
Si1 O3 C5A C6A -6.7(9) . . . . ?
Rb1 O3 C5A C6A 118.5(6) 3_666 . . . ?
Si1 O3 C5A C7A 114.9(6) . . . . ?
Rb1 O3 C5A C7A -119.9(5) 3_666 . . . ?
O1 Si1 O4 C9 -167.28(12) . . . . ?
O2 Si1 O4 C9 -43.00(14) . . . . ?
O3 Si1 O4 C9 74.53(13) . . . . ?
Rb1 Si1 O4 C9 122.66(13) 3_666 . . . ?
O1 Si1 O4 Rb1 70.07(5) . . . 3_666 ?
O2 Si1 O4 Rb1 -165.65(4) . . . 3_666 ?
O3 Si1 O4 Rb1 -48.13(5) . . . 3_666 ?
Si1 O4 C9 C12A -145.2(3) . . . . ?
Rb1 O4 C9 C12A -31.7(3) 3_666 . . . ?
Si1 O4 C9 C10 14.4(3) . . . . ?
Rb1 O4 C9 C10 127.9(2) 3_666 . . . ?
Si1 O4 C9 C11A 91.2(3) . . . . ?
Rb1 O4 C9 C11A -155.2(2) 3_666 . . . ?
Si1 O4 C9 C12 -108.2(2) . . . . ?
Rb1 O4 C9 C12 5.4(2) 3_666 . . . ?
Si1 O4 C9 C11 135.33(18) . . . . ?
Rb1 O4 C9 C11 -111.12(17) 3_666 . . . ?
Si1 O4 C9 C10A -26.4(3) . . . . ?
Rb1 O4 C9 C10A 87.1(2) 3_666 . . . ?
O4 C9 C12 Rb1 -4.5(2) . . . 3_666 ?
C10 C9 C12 Rb1 -129.0(2) . . . 3_666 ?
C11 C9 C12 Rb1 110.28(18) . . . 3_666 ?
O4 C9 C12A Rb1 24.6(2) . . . 3_666 ?
C11A C9 C12A Rb1 142.3(2) . . . 3_666 ?
C10A C9 C12A Rb1 -94.9(2) . . . 3_666 ?
O5 Si2 O6 C13 -170.35(12) . . . . ?
O8 Si2 O6 C13 66.87(14) . . . . ?
O7 Si2 O6 C13 -49.54(14) . . . . ?
Si2 O6 C13 C15 -38.5(7) . . . . ?
Si2 O6 C13 C16A -146.8(8) . . . . ?
Si2 O6 C13 C14A 84.8(5) . . . . ?
Si2 O6 C13 C14 89.6(6) . . . . ?
Si2 O6 C13 C16 -159.2(5) . . . . ?
Si2 O6 C13 C15A -29.2(8) . . . . ?
O5 Si2 O8 C21A -53.6(8) . . . . ?
O6 Si2 O8 C21A 66.9(8) . . . . ?
O7 Si2 O8 C21A -177.4(8) . . . . ?
O5 Si2 O8 C21 -43.3(6) . . . . ?
O6 Si2 O8 C21 77.3(6) . . . . ?
O7 Si2 O8 C21 -167.0(6) . . . . ?
Si2 O8 C21 C23 85.8(8) . . . . ?
Si2 O8 C21 C22 -153.2(6) . . . . ?
Si2 O8 C21 C24 -34.5(9) . . . . ?
Si2 O8 C21A C24A -30.0(12) . . . . ?
Si2 O8 C21A C22A -151.3(9) . . . . ?
Si2 O8 C21A C23A 91.0(9) . . . . ?
Si2 O7 C17 C19 -87.65(15) . . . . ?
Si2 O7 C17 C20 34.27(19) . . . . ?
Si2 O7 C17 C18 153.84(12) . . . . ?
O9 Si3 O10 C25 34.1(7) . . . . ?
O11 Si3 O10 C25 -86.6(7) . . . . ?
O12 Si3 O10 C25 158.1(7) . . . . ?
Rb1 Si3 O10 C25 158.1(7) . . . . ?
O9 Si3 O10 C25A 42.3(9) . . . . ?
O11 Si3 O10 C25A -78.4(9) . . . . ?
O12 Si3 O10 C25A 166.3(9) . . . . ?
Rb1 Si3 O10 C25A 166.4(9) . . . . ?
Si3 O10 C25 C26 -74.2(9) . . . . ?
Si3 O10 C25 C27 50.1(11) . . . . ?
Si3 O10 C25 C28 167.5(6) . . . . ?
Si3 O10 C25A C28A 158.0(10) . . . . ?
Si3 O10 C25A C27A 36.8(15) . . . . ?
Si3 O10 C25A C26A -82.8(12) . . . . ?
O9 Si3 O11 C29A -176.4(8) . . . . ?
O10 Si3 O11 C29A -52.5(8) . . . . ?
O12 Si3 O11 C29A 64.4(8) . . . . ?
Rb1 Si3 O11 C29A 108.7(8) . . . . ?
O9 Si3 O11 C29 175.9(4) . . . . ?
O10 Si3 O11 C29 -60.1(4) . . . . ?
O12 Si3 O11 C29 56.7(4) . . . . ?
Rb1 Si3 O11 C29 101.0(4) . . . . ?
Si3 O11 C29 C30 157.9(5) . . . . ?
Si3 O11 C29 C32 -83.3(6) . . . . ?
Si3 O11 C29 C31 37.2(9) . . . . ?
O11 C29 C32 Rb1 -5.3(6) . . . . ?
C30 C29 C32 Rb1 110.2(5) . . . . ?
C31 C29 C32 Rb1 -127.3(7) . . . . ?
Si3 O11 C29A C31A 14.0(17) . . . . ?
Si3 O11 C29A C32A -102.7(11) . . . . ?
Si3 O11 C29A C30A 135.9(9) . . . . ?
O11 C29A C32A Rb1 8.3(10) . . . . ?
C31A C29A C32A Rb1 -110.1(13) . . . . ?
C30A C29A C32A Rb1 124.6(9) . . . . ?
Si3 O12 C33 C34 -40.72(19) . . . . ?
Rb1 O12 C33 C34 94.38(13) . . . . ?
Si3 O12 C33 C36 -160.72(12) . . . . ?
Rb1 O12 C33 C36 -25.62(15) . . . . ?
Si3 O12 C33 C35 80.81(16) . . . . ?
Rb1 O12 C33 C35 -144.10(11) . . . . ?
O12 C33 C36 Rb1 19.37(11) . . . . ?
C34 C33 C36 Rb1 -100.48(12) . . . . ?
C35 C33 C36 Rb1 136.36(12) . . . . ?

_refine_diff_density_max         1.736
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2156307'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 Li2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 Li2 O26 Si6 Ti2'
_chemical_formula_weight         1722.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5666(5)
_cell_length_b                   13.5671(5)
_cell_length_c                   31.5352(12)
_cell_angle_alpha                91.934(2)
_cell_angle_beta                 100.4481(19)
_cell_angle_gamma                116.7479(17)
_cell_volume                     5053.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      71.52

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    2.538
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7535
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            86288
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         72.022
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             19114
_reflns_number_gt                17027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+5.8247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19114
_refine_ls_number_parameters     1861
_refine_ls_number_restraints     4327
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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 ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.053

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2156311'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H91 N O12 Si3 Ti'
_chemical_formula_sum            'C40 H91 N O12 Si3 Ti'
_chemical_formula_weight         910.30

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5226(8)
_cell_length_b                   21.9475(13)
_cell_length_c                   19.2826(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.4661(11)
_cell_angle_gamma                90
_cell_volume                     5515.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.03

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.356
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7453
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            82469
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10935
_reflns_number_gt                9517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+2.8132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10935
_refine_ls_number_parameters     714
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.52968(2) 0.73721(2) 0.65014(2) 0.01546(7) Uani 1 1 d . . . . .
Si1 Si 0.45711(3) 0.60896(2) 0.70397(2) 0.02051(9) Uani 1 1 d . . . . .
Si2 Si 0.77224(3) 0.73299(2) 0.62985(2) 0.01852(9) Uani 1 1 d . . . . .
Si3 Si 0.42353(3) 0.86767(2) 0.69124(2) 0.01685(8) Uani 1 1 d . . . . .
O1 O 0.51198(7) 0.67482(4) 0.70916(5) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.47732(8) 0.57703(5) 0.78223(5) 0.0253(2) Uani 1 1 d . . . . .
O3 O 0.49966(8) 0.56190(5) 0.65340(5) 0.0271(2) Uani 1 1 d . . . . .
O4 O 0.33716(8) 0.62100(5) 0.66428(6) 0.0305(2) Uani 1 1 d . . . . .
O5 O 0.65993(7) 0.74004(5) 0.64401(5) 0.0228(2) Uani 1 1 d . . . . .
O6 O 0.75394(8) 0.68913(5) 0.56022(5) 0.0260(2) Uani 1 1 d . . . . .
O7 O 0.85343(8) 0.69995(5) 0.69605(5) 0.0247(2) Uani 1 1 d . . . . .
O8 O 0.81919(7) 0.79897(5) 0.61894(5) 0.0235(2) Uani 1 1 d . . . . .
O9 O 0.48823(7) 0.80721(4) 0.68371(5) 0.0212(2) Uani 1 1 d . . . . .
O10 O 0.44576(7) 0.88744(4) 0.77523(5) 0.0202(2) Uani 1 1 d . . . . .
O11 O 0.45908(8) 0.91838(4) 0.64196(5) 0.0220(2) Uani 1 1 d . . . . .
O12 O 0.30101(7) 0.85828(4) 0.66001(5) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.45096(9) 0.72445(5) 0.55653(6) 0.0226(3) Uani 1 1 d D . . . .
C5 C 0.59212(13) 0.52588(7) 0.66757(8) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.68239(13) 0.56036(9) 0.71507(10) 0.0424(4) Uani 1 1 d . . . . .
H6A H 0.745081 0.536208 0.721145 0.064 Uiso 1 1 calc R U . . .
H6B H 0.670083 0.567681 0.762211 0.064 Uiso 1 1 calc R U . . .
H6C H 0.690259 0.599427 0.692524 0.064 Uiso 1 1 calc R U . . .
C7 C 0.57268(16) 0.46610(8) 0.70204(9) 0.0401(4) Uani 1 1 d . . . . .
H7A H 0.511726 0.446255 0.671268 0.060 Uiso 1 1 calc R U . . .
H7B H 0.561604 0.474368 0.749352 0.060 Uiso 1 1 calc R U . . .
H7C H 0.632218 0.439260 0.707664 0.060 Uiso 1 1 calc R U . . .
C8 C 0.61036(16) 0.51439(8) 0.59403(9) 0.0401(4) Uani 1 1 d . . . . .
H8A H 0.550023 0.494404 0.562680 0.060 Uiso 1 1 calc R U . . .
H8B H 0.670519 0.488092 0.599481 0.060 Uiso 1 1 calc R U . . .
H8C H 0.622262 0.553284 0.572618 0.060 Uiso 1 1 calc R U . . .
C1 C 0.47703(13) 0.59998(7) 0.85240(8) 0.0317(3) Uani 1 1 d D . . . .
C2 C 0.4572(13) 0.5454(7) 0.8942(15) 0.0466(9) Uani 0.704(3) 1 d D U P A 1
H2A H 0.391214 0.527033 0.869324 0.070 Uiso 0.704(3) 1 calc R U P A 1
H2B H 0.455345 0.558230 0.942540 0.070 Uiso 0.704(3) 1 calc R U P A 1
H2C H 0.512112 0.515438 0.897988 0.070 Uiso 0.704(3) 1 calc R U P A 1
C3 C 0.5760(4) 0.6308(2) 0.8864(4) 0.0495(12) Uani 0.704(3) 1 d D U P A 1
H3A H 0.632467 0.601753 0.891020 0.074 Uiso 0.704(3) 1 calc R U P A 1
H3B H 0.575308 0.645618 0.934207 0.074 Uiso 0.704(3) 1 calc R U P A 1
H3C H 0.585388 0.665172 0.856429 0.074 Uiso 0.704(3) 1 calc R U P A 1
C4 C 0.3861(4) 0.6459(3) 0.8432(5) 0.0478(12) Uani 0.704(3) 1 d D U P A 1
H4A H 0.397156 0.680702 0.814260 0.072 Uiso 0.704(3) 1 calc R U P A 1
H4B H 0.382549 0.660210 0.890563 0.072 Uiso 0.704(3) 1 calc R U P A 1
H4C H 0.321681 0.625579 0.818833 0.072 Uiso 0.704(3) 1 calc R U P A 1
C9 C 0.2574(3) 0.57744(16) 0.63138(18) 0.0400(5) Uani 0.704(3) 1 d D U P A 1
C10 C 0.2610(4) 0.5220(2) 0.6793(3) 0.0399(6) Uani 0.704(3) 1 d D U P A 1
H10A H 0.201075 0.496174 0.659165 0.060 Uiso 0.704(3) 1 calc R U P A 1
H10B H 0.260324 0.535318 0.727684 0.060 Uiso 0.704(3) 1 calc R U P A 1
H10C H 0.323784 0.498837 0.681897 0.060 Uiso 0.704(3) 1 calc R U P A 1
C11 C 0.2666(2) 0.55685(13) 0.55786(15) 0.0431(6) Uani 0.704(3) 1 d D U P A 1
H11A H 0.210829 0.528415 0.536612 0.065 Uiso 0.704(3) 1 calc R U P A 1
H11B H 0.332721 0.536517 0.563336 0.065 Uiso 0.704(3) 1 calc R U P A 1
H11C H 0.262022 0.592364 0.526367 0.065 Uiso 0.704(3) 1 calc R U P A 1
C12 C 0.1590(2) 0.61171(13) 0.62404(19) 0.0486(6) Uani 0.704(3) 1 d D U P A 1
H12A H 0.100727 0.585081 0.602521 0.073 Uiso 0.704(3) 1 calc R U P A 1
H12B H 0.157353 0.647359 0.593152 0.073 Uiso 0.704(3) 1 calc R U P A 1
H12C H 0.154744 0.625051 0.671659 0.073 Uiso 0.704(3) 1 calc R U P A 1
C2A C 0.452(3) 0.5447(16) 0.893(4) 0.0463(12) Uani 0.296(3) 1 d D U P A 2
H2D H 0.378665 0.534627 0.873993 0.070 Uiso 0.296(3) 1 calc R U P A 2
H2E H 0.466263 0.554186 0.944104 0.070 Uiso 0.296(3) 1 calc R U P A 2
H2F H 0.493307 0.509914 0.885801 0.070 Uiso 0.296(3) 1 calc R U P A 2
C3A C 0.5968(12) 0.6129(7) 0.8869(11) 0.0498(17) Uani 0.296(3) 1 d D U P A 2
H3D H 0.635859 0.575499 0.885740 0.075 Uiso 0.296(3) 1 calc R U P A 2
H3E H 0.607812 0.626368 0.936853 0.075 Uiso 0.296(3) 1 calc R U P A 2
H3F H 0.619859 0.644773 0.859213 0.075 Uiso 0.296(3) 1 calc R U P A 2
C4A C 0.4169(11) 0.6519(9) 0.8529(13) 0.0490(16) Uani 0.296(3) 1 d D U P A 2
H4D H 0.345197 0.642963 0.828056 0.074 Uiso 0.296(3) 1 calc R U P A 2
H4E H 0.441540 0.685412 0.828372 0.074 Uiso 0.296(3) 1 calc R U P A 2
H4F H 0.421848 0.663684 0.902787 0.074 Uiso 0.296(3) 1 calc R U P A 2
C9A C 0.2449(7) 0.5836(4) 0.6495(5) 0.0418(5) Uani 0.296(3) 1 d D U P A 2
C10A C 0.2748(10) 0.5226(6) 0.6888(8) 0.0398(8) Uani 0.296(3) 1 d D U P A 2
H10D H 0.333259 0.504994 0.674764 0.060 Uiso 0.296(3) 1 calc R U P A 2
H10E H 0.216496 0.494456 0.675641 0.060 Uiso 0.296(3) 1 calc R U P A 2
H10F H 0.293740 0.529414 0.740871 0.060 Uiso 0.296(3) 1 calc R U P A 2
C11A C 0.2157(5) 0.5778(3) 0.5706(4) 0.0461(7) Uani 0.296(3) 1 d D U P A 2
H11D H 0.188649 0.616841 0.548851 0.069 Uiso 0.296(3) 1 calc R U P A 2
H11E H 0.162997 0.546299 0.555911 0.069 Uiso 0.296(3) 1 calc R U P A 2
H11F H 0.276137 0.566549 0.554508 0.069 Uiso 0.296(3) 1 calc R U P A 2
C12A C 0.1604(5) 0.6163(3) 0.6760(4) 0.0436(7) Uani 0.296(3) 1 d D U P A 2
H12D H 0.149552 0.657243 0.655202 0.065 Uiso 0.296(3) 1 calc R U P A 2
H12E H 0.181745 0.619210 0.728605 0.065 Uiso 0.296(3) 1 calc R U P A 2
H12F H 0.096403 0.592978 0.660980 0.065 Uiso 0.296(3) 1 calc R U P A 2
C13 C 0.82412(13) 0.65965(8) 0.52572(8) 0.0317(3) Uani 1 1 d . U . . .
C14 C 0.7694(6) 0.6585(5) 0.4451(4) 0.0385(11) Uani 0.526(19) 1 d D U P B 1
H14A H 0.756962 0.700349 0.427173 0.058 Uiso 0.526(19) 1 calc R U P B 1
H14B H 0.703854 0.637041 0.437422 0.058 Uiso 0.526(19) 1 calc R U P B 1
H14C H 0.812572 0.637380 0.419175 0.058 Uiso 0.526(19) 1 calc R U P B 1
C15 C 0.8526(9) 0.5990(4) 0.5553(5) 0.0334(11) Uani 0.526(19) 1 d D U P B 1
H15A H 0.790764 0.574027 0.548808 0.050 Uiso 0.526(19) 1 calc R U P B 1
H15B H 0.887404 0.602323 0.606682 0.050 Uiso 0.526(19) 1 calc R U P B 1
H15C H 0.898835 0.579969 0.530201 0.050 Uiso 0.526(19) 1 calc R U P B 1
C16 C 0.9239(7) 0.7014(5) 0.5367(5) 0.0305(11) Uani 0.526(19) 1 d D U P B 1
H16A H 0.970968 0.682938 0.511902 0.046 Uiso 0.526(19) 1 calc R U P B 1
H16B H 0.958162 0.704899 0.588173 0.046 Uiso 0.526(19) 1 calc R U P B 1
H16C H 0.903779 0.742021 0.516752 0.046 Uiso 0.526(19) 1 calc R U P B 1
C14A C 0.7547(7) 0.6400(5) 0.4521(4) 0.0389(12) Uani 0.474(19) 1 d D U P B 2
H14D H 0.724588 0.676191 0.424722 0.058 Uiso 0.474(19) 1 calc R U P B 2
H14E H 0.699825 0.613624 0.459287 0.058 Uiso 0.474(19) 1 calc R U P B 2
H14F H 0.795555 0.617719 0.425424 0.058 Uiso 0.474(19) 1 calc R U P B 2
C15A C 0.8610(9) 0.5996(5) 0.5724(5) 0.0311(11) Uani 0.474(19) 1 d D U P B 2
H15D H 0.801189 0.574667 0.573180 0.047 Uiso 0.474(19) 1 calc R U P B 2
H15E H 0.897444 0.611141 0.621709 0.047 Uiso 0.474(19) 1 calc R U P B 2
H15F H 0.907078 0.576141 0.550995 0.047 Uiso 0.474(19) 1 calc R U P B 2
C16A C 0.9092(8) 0.6969(5) 0.5222(6) 0.0329(11) Uani 0.474(19) 1 d D U P B 2
H16D H 0.952826 0.674514 0.497644 0.049 Uiso 0.474(19) 1 calc R U P B 2
H16E H 0.949138 0.707402 0.570985 0.049 Uiso 0.474(19) 1 calc R U P B 2
H16F H 0.884099 0.734218 0.495387 0.049 Uiso 0.474(19) 1 calc R U P B 2
C17 C 0.89566(12) 0.71986(7) 0.76971(8) 0.0284(3) Uani 1 1 d D U . . .
C18 C 0.92414(18) 0.66327(10) 0.81406(11) 0.0437(5) Uani 0.883(3) 1 d D U P C 1
H18A H 0.862121 0.639568 0.812362 0.066 Uiso 0.883(3) 1 calc R U P C 1
H18B H 0.957618 0.674498 0.864001 0.066 Uiso 0.883(3) 1 calc R U P C 1
H18C H 0.971309 0.638744 0.794825 0.066 Uiso 0.883(3) 1 calc R U P C 1
C19 C 0.98625(17) 0.76055(12) 0.77249(12) 0.0487(6) Uani 0.883(3) 1 d D U P C 1
H19A H 1.037554 0.738105 0.755098 0.073 Uiso 0.883(3) 1 calc R U P C 1
H19B H 1.016536 0.773699 0.822194 0.073 Uiso 0.883(3) 1 calc R U P C 1
H19C H 0.963636 0.796327 0.741972 0.073 Uiso 0.883(3) 1 calc R U P C 1
C20 C 0.81403(16) 0.75597(10) 0.79576(10) 0.0386(5) Uani 0.883(3) 1 d D U P C 1
H20A H 0.792824 0.791775 0.765021 0.058 Uiso 0.883(3) 1 calc R U P C 1
H20B H 0.843230 0.769123 0.845598 0.058 Uiso 0.883(3) 1 calc R U P C 1
H20C H 0.754328 0.729885 0.793157 0.058 Uiso 0.883(3) 1 calc R U P C 1
C18A C 0.8425(10) 0.6790(5) 0.8111(7) 0.034(3) Uani 0.117(3) 1 d D U P C 2
H18D H 0.769563 0.689592 0.799656 0.051 Uiso 0.117(3) 1 calc R U P C 2
H18E H 0.873552 0.684351 0.862835 0.051 Uiso 0.117(3) 1 calc R U P C 2
H18F H 0.849919 0.636465 0.797899 0.051 Uiso 0.117(3) 1 calc R U P C 2
C19A C 1.0065(7) 0.6928(7) 0.7829(9) 0.050(3) Uani 0.117(3) 1 d D U P C 2
H19D H 1.002362 0.648252 0.778976 0.075 Uiso 0.117(3) 1 calc R U P C 2
H19E H 1.047650 0.704143 0.831081 0.075 Uiso 0.117(3) 1 calc R U P C 2
H19F H 1.038637 0.708927 0.746805 0.075 Uiso 0.117(3) 1 calc R U P C 2
C20A C 0.9011(13) 0.7859(3) 0.7839(9) 0.052(3) Uani 0.117(3) 1 d D U P C 2
H20D H 0.943840 0.805267 0.756323 0.078 Uiso 0.117(3) 1 calc R U P C 2
H20E H 0.931319 0.793110 0.835374 0.078 Uiso 0.117(3) 1 calc R U P C 2
H20F H 0.831919 0.803302 0.769459 0.078 Uiso 0.117(3) 1 calc R U P C 2
C21 C 0.77489(11) 0.85241(7) 0.57837(8) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.86595(13) 0.88739(8) 0.56639(11) 0.0397(4) Uani 1 1 d . . . . .
H22A H 0.901474 0.862211 0.538605 0.060 Uiso 1 1 calc R U . . .
H22B H 0.913332 0.897523 0.612991 0.060 Uiso 1 1 calc R U . . .
H22C H 0.841752 0.924981 0.539851 0.060 Uiso 1 1 calc R U . . .
C23 C 0.72066(14) 0.88960(8) 0.62340(10) 0.0369(4) Uani 1 1 d . . . . .
H23A H 0.697881 0.928377 0.599177 0.055 Uiso 1 1 calc R U . . .
H23B H 0.767980 0.897544 0.670695 0.055 Uiso 1 1 calc R U . . .
H23C H 0.661065 0.866940 0.629425 0.055 Uiso 1 1 calc R U . . .
C24 C 0.70096(14) 0.83437(8) 0.50721(9) 0.0383(4) Uani 1 1 d . . . . .
H24A H 0.673956 0.871133 0.479810 0.058 Uiso 1 1 calc R U . . .
H24B H 0.644139 0.810852 0.516356 0.058 Uiso 1 1 calc R U . . .
H24C H 0.737100 0.809503 0.479539 0.058 Uiso 1 1 calc R U . . .
C25 C 0.54030(11) 0.88835(7) 0.83198(8) 0.0252(3) Uani 1 1 d . . . . .
C26 C 0.55913(14) 0.82518(8) 0.86480(9) 0.0363(4) Uani 1 1 d . . . . .
H26A H 0.570684 0.796460 0.828843 0.055 Uiso 1 1 calc R U . . .
H26B H 0.499197 0.812237 0.880519 0.055 Uiso 1 1 calc R U . . .
H26C H 0.619673 0.826046 0.906251 0.055 Uiso 1 1 calc R U . . .
C27 C 0.62989(12) 0.90792(9) 0.80311(10) 0.0387(4) Uani 1 1 d . . . . .
H27A H 0.638591 0.878572 0.766890 0.058 Uiso 1 1 calc R U . . .
H27B H 0.692729 0.909417 0.842714 0.058 Uiso 1 1 calc R U . . .
H27C H 0.615952 0.948374 0.781143 0.058 Uiso 1 1 calc R U . . .
C28 C 0.52231(14) 0.93440(9) 0.88646(9) 0.0406(4) Uani 1 1 d . . . . .
H28A H 0.508081 0.974480 0.863573 0.061 Uiso 1 1 calc R U . . .
H28B H 0.583624 0.936890 0.927202 0.061 Uiso 1 1 calc R U . . .
H28C H 0.463633 0.921439 0.903642 0.061 Uiso 1 1 calc R U . . .
C29 C 0.50627(13) 1.01273(7) 0.60202(10) 0.0355(4) Uani 1 1 d . . . . .
H29A H 0.532803 0.990432 0.566765 0.053 Uiso 1 1 calc R U . . .
H29B H 0.560891 1.017380 0.646762 0.053 Uiso 1 1 calc R U . . .
H29C H 0.482410 1.053042 0.582824 0.053 Uiso 1 1 calc R U . . .
C30 C 0.37794(16) 1.00945(8) 0.67441(11) 0.0428(5) Uani 1 1 d . . . . .
H30A H 0.353051 1.050170 0.657436 0.064 Uiso 1 1 calc R U . . .
H30B H 0.433687 1.013049 0.718694 0.064 Uiso 1 1 calc R U . . .
H30C H 0.321676 0.985706 0.684044 0.064 Uiso 1 1 calc R U . . .
C31 C 0.41736(12) 0.97753(7) 0.61710(9) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.33180(14) 0.96854(9) 0.54846(10) 0.0426(4) Uani 1 1 d . . . . .
H32A H 0.304314 1.008296 0.529546 0.064 Uiso 1 1 calc R U . . .
H32B H 0.276983 0.944007 0.558963 0.064 Uiso 1 1 calc R U . . .
H32C H 0.358969 0.947506 0.512640 0.064 Uiso 1 1 calc R U . . .
C33 C 0.22382(11) 0.83131(7) 0.69030(8) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.18903(12) 0.87964(7) 0.73499(9) 0.0307(3) Uani 1 1 d . . . . .
H34A H 0.161259 0.914640 0.704419 0.046 Uiso 1 1 calc R U . . .
H34B H 0.247589 0.892791 0.774088 0.046 Uiso 1 1 calc R U . . .
H34C H 0.135792 0.862690 0.755293 0.046 Uiso 1 1 calc R U . . .
C35 C 0.13606(12) 0.81313(8) 0.62613(9) 0.0339(4) Uani 1 1 d . . . . .
H35A H 0.113810 0.848676 0.595130 0.051 Uiso 1 1 calc R U . . .
H35B H 0.078542 0.797929 0.643155 0.051 Uiso 1 1 calc R U . . .
H35C H 0.159315 0.781087 0.598762 0.051 Uiso 1 1 calc R U . . .
C36 C 0.26778(12) 0.77615(7) 0.73615(9) 0.0301(3) Uani 1 1 d . . . . .
H36A H 0.291768 0.746223 0.706583 0.045 Uiso 1 1 calc R U . . .
H36B H 0.214456 0.757745 0.755255 0.045 Uiso 1 1 calc R U . . .
H36C H 0.325401 0.788993 0.776129 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3419(8) 0.7348(6) 0.5449(5) 0.0334(9) Uani 0.557(14) 1 d D U P D 1
H37A H 0.328028 0.743157 0.591865 0.040 Uiso 0.557(14) 1 calc R U P D 1
H37B H 0.304735 0.696995 0.525394 0.040 Uiso 0.557(14) 1 calc R U P D 1
C38 C 0.2991(5) 0.7874(4) 0.4935(3) 0.0380(11) Uani 0.557(14) 1 d D U P D 1
H38A H 0.308355 0.778396 0.445890 0.057 Uiso 0.557(14) 1 calc R U P D 1
H38B H 0.335655 0.825040 0.512061 0.057 Uiso 0.557(14) 1 calc R U P D 1
H38C H 0.225836 0.792456 0.489797 0.057 Uiso 0.557(14) 1 calc R U P D 1
C39 C 0.4850(15) 0.7008(6) 0.4963(10) 0.0287(9) Uani 0.557(14) 1 d D U P D 1
H39A H 0.559699 0.692870 0.512212 0.034 Uiso 0.557(14) 1 calc R U P D 1
H39B H 0.472717 0.731911 0.457712 0.034 Uiso 0.557(14) 1 calc R U P D 1
C40 C 0.4292(6) 0.6422(5) 0.4662(5) 0.0352(11) Uani 0.557(14) 1 d D U P D 1
H40A H 0.356336 0.650924 0.445065 0.053 Uiso 0.557(14) 1 calc R U P D 1
H40B H 0.436481 0.612408 0.505128 0.053 Uiso 0.557(14) 1 calc R U P D 1
H40C H 0.459065 0.625559 0.429159 0.053 Uiso 0.557(14) 1 calc R U P D 1
C37A C 0.3413(11) 0.7425(7) 0.5363(7) 0.0343(10) Uani 0.443(14) 1 d D U P D 2
H37C H 0.316343 0.745323 0.580016 0.041 Uiso 0.443(14) 1 calc R U P D 2
H37D H 0.300037 0.711336 0.504176 0.041 Uiso 0.443(14) 1 calc R U P D 2
C38A C 0.3285(7) 0.8039(4) 0.4981(4) 0.0389(12) Uani 0.443(14) 1 d D U P D 2
H38D H 0.339917 0.799105 0.450290 0.058 Uiso 0.443(14) 1 calc R U P D 2
H38E H 0.378436 0.832918 0.526261 0.058 Uiso 0.443(14) 1 calc R U P D 2
H38F H 0.258880 0.819251 0.493120 0.058 Uiso 0.443(14) 1 calc R U P D 2
C39A C 0.4907(19) 0.7060(7) 0.4951(12) 0.0285(10) Uani 0.443(14) 1 d D U P D 2
H39C H 0.566645 0.706187 0.511021 0.034 Uiso 0.443(14) 1 calc R U P D 2
H39D H 0.469301 0.736787 0.456503 0.034 Uiso 0.443(14) 1 calc R U P D 2
C40A C 0.4554(7) 0.6438(6) 0.4639(6) 0.0303(12) Uani 0.443(14) 1 d D U P D 2
H40D H 0.381104 0.644524 0.442213 0.045 Uiso 0.443(14) 1 calc R U P D 2
H40E H 0.471852 0.613186 0.502238 0.045 Uiso 0.443(14) 1 calc R U P D 2
H40F H 0.490429 0.633518 0.427005 0.045 Uiso 0.443(14) 1 calc R U P D 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O5 1.7975(10) . ?
Ti1 O9 1.8131(9) . ?
Ti1 O1 1.8366(10) . ?
Ti1 N1 1.8560(12) . ?
Si1 O1 1.6156(10) . ?
Si1 O2 1.6196(10) . ?
Si1 O4 1.6200(11) . ?
Si1 O3 1.6272(11) . ?
Si2 O7 1.6165(10) . ?
Si2 O6 1.6167(10) . ?
Si2 O8 1.6173(11) . ?
Si2 O5 1.6205(10) . ?
Si3 O9 1.6172(10) . ?
Si3 O11 1.6175(10) . ?
Si3 O12 1.6180(10) . ?
Si3 O10 1.6254(10) . ?
O2 C1 1.4449(18) . ?
O3 C5 1.4424(19) . ?
O4 C9 1.455(4) . ?
O4 C9A 1.457(9) . ?
O6 C13 1.4486(17) . ?
O7 C17 1.4498(18) . ?
O8 C21 1.4480(17) . ?
O10 C25 1.4444(17) . ?
O11 C31 1.4454(17) . ?
O12 C33 1.4513(17) . ?
N1 C37 1.449(10) . ?
N1 C39 1.454(10) . ?
N1 C39A 1.482(14) . ?
N1 C37A 1.483(12) . ?
C5 C6 1.518(2) . ?
C5 C8 1.524(2) . ?
C5 C7 1.525(2) . ?
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 . ?
C1 C4A 1.402(19) . ?
C1 C3 1.486(6) . ?
C1 C2 1.508(12) . ?
C1 C2A 1.53(3) . ?
C1 C4 1.562(6) . ?
C1 C3A 1.603(17) . ?
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 . ?
C9 C12 1.501(4) . ?
C9 C10 1.520(5) . ?
C9 C11 1.524(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 . ?
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 . ?
C9A C11A 1.472(10) . ?
C9A C10A 1.539(11) . ?
C9A C12A 1.545(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 . ?
C13 C16A 1.428(11) . ?
C13 C15 1.458(9) . ?
C13 C14 1.533(6) . ?
C13 C14A 1.540(7) . ?
C13 C16 1.598(8) . ?
C13 C15A 1.600(9) . ?
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 . ?
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 . ?
C17 C20A 1.474(7) . ?
C17 C18 1.499(2) . ?
C17 C18A 1.505(7) . ?
C17 C19 1.505(2) . ?
C17 C20 1.547(2) . ?
C17 C19A 1.569(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 . ?
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 . ?
C21 C23 1.516(2) . ?
C21 C24 1.519(2) . ?
C21 C22 1.520(2) . ?
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 . ?
C25 C26 1.517(2) . ?
C25 C28 1.523(2) . ?
C25 C27 1.524(2) . ?
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 C31 1.521(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.520(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(2) . ?
C33 C35 1.522(2) . ?
C33 C36 1.523(2) . ?
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 . ?
C37 C38 1.531(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37A C38A 1.523(9) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C40A 1.516(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

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
O5 Ti1 O9 113.31(5) . . ?
O5 Ti1 O1 111.01(5) . . ?
O9 Ti1 O1 107.85(5) . . ?
O5 Ti1 N1 105.03(5) . . ?
O9 Ti1 N1 108.86(5) . . ?
O1 Ti1 N1 110.76(5) . . ?
O1 Si1 O2 111.63(5) . . ?
O1 Si1 O4 105.59(5) . . ?
O2 Si1 O4 114.18(6) . . ?
O1 Si1 O3 112.03(6) . . ?
O2 Si1 O3 106.55(6) . . ?
O4 Si1 O3 106.85(6) . . ?
O7 Si2 O6 108.07(6) . . ?
O7 Si2 O8 107.27(6) . . ?
O6 Si2 O8 113.80(6) . . ?
O7 Si2 O5 112.30(6) . . ?
O6 Si2 O5 104.72(5) . . ?
O8 Si2 O5 110.76(5) . . ?
O9 Si3 O11 105.02(5) . . ?
O9 Si3 O12 112.76(5) . . ?
O11 Si3 O12 107.72(5) . . ?
O9 Si3 O10 110.34(5) . . ?
O11 Si3 O10 113.38(5) . . ?
O12 Si3 O10 107.68(5) . . ?
Si1 O1 Ti1 139.66(6) . . ?
C1 O2 Si1 132.83(10) . . ?
C5 O3 Si1 131.41(9) . . ?
C9 O4 Si1 129.18(16) . . ?
C9A O4 Si1 134.3(4) . . ?
Si2 O5 Ti1 170.57(7) . . ?
C13 O6 Si2 132.33(10) . . ?
C17 O7 Si2 130.21(10) . . ?
C21 O8 Si2 132.48(9) . . ?
Si3 O9 Ti1 162.47(7) . . ?
C25 O10 Si3 130.52(9) . . ?
C31 O11 Si3 131.45(9) . . ?
C33 O12 Si3 132.63(9) . . ?
C37 N1 C39 117.2(9) . . ?
C39A N1 C37A 114.4(11) . . ?
C37 N1 Ti1 115.0(5) . . ?
C39 N1 Ti1 127.5(9) . . ?
C39A N1 Ti1 125.6(10) . . ?
C37A N1 Ti1 119.3(6) . . ?
O3 C5 C6 110.98(13) . . ?
O3 C5 C8 105.17(13) . . ?
C6 C5 C8 109.90(15) . . ?
O3 C5 C7 108.21(14) . . ?
C6 C5 C7 111.72(15) . . ?
C8 C5 C7 110.65(13) . . ?
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 . . ?
C4A C1 O2 115.9(10) . . ?
O2 C1 C3 110.2(3) . . ?
O2 C1 C2 105.6(11) . . ?
C3 C1 C2 113.1(8) . . ?
C4A C1 C2A 116(2) . . ?
O2 C1 C2A 105(3) . . ?
O2 C1 C4 108.5(3) . . ?
C3 C1 C4 110.2(3) . . ?
C2 C1 C4 109.1(8) . . ?
C4A C1 C3A 112.1(8) . . ?
O2 C1 C3A 101.3(7) . . ?
C2A C1 C3A 105.6(17) . . ?
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 . . ?
O4 C9 C12 104.3(2) . . ?
O4 C9 C10 111.2(3) . . ?
C12 C9 C10 110.0(3) . . ?
O4 C9 C11 111.4(2) . . ?
C12 C9 C11 110.5(3) . . ?
C10 C9 C11 109.3(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 . . ?
C1 C2A H2D 109.5 . . ?
C1 C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1 C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1 C3A H3D 109.5 . . ?
C1 C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1 C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1 C4A H4D 109.5 . . ?
C1 C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1 C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
O4 C9A C11A 103.3(6) . . ?
O4 C9A C10A 107.1(8) . . ?
C11A C9A C10A 113.3(8) . . ?
O4 C9A C12A 110.2(6) . . ?
C11A C9A C12A 111.3(7) . . ?
C10A C9A C12A 111.2(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 . . ?
C16A C13 O6 113.7(5) . . ?
O6 C13 C15 111.4(4) . . ?
O6 C13 C14 106.0(3) . . ?
C15 C13 C14 112.8(4) . . ?
C16A C13 C14A 114.6(5) . . ?
O6 C13 C14A 103.6(3) . . ?
O6 C13 C16 108.4(4) . . ?
C15 C13 C16 110.2(5) . . ?
C14 C13 C16 107.8(4) . . ?
C16A C13 C15A 111.3(6) . . ?
O6 C13 C15A 104.7(5) . . ?
C14A C13 C15A 108.1(4) . . ?
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 . . ?
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 . . ?
O7 C17 C20A 117.8(6) . . ?
O7 C17 C18 106.46(14) . . ?
O7 C17 C18A 102.8(5) . . ?
C20A C17 C18A 119.7(7) . . ?
O7 C17 C19 108.53(13) . . ?
C18 C17 C19 112.86(16) . . ?
O7 C17 C20 110.10(12) . . ?
C18 C17 C20 109.65(15) . . ?
C19 C17 C20 109.20(17) . . ?
O7 C17 C19A 98.9(6) . . ?
C20A C17 C19A 110.1(7) . . ?
C18A C17 C19A 105.0(7) . . ?
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 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O8 C21 C23 108.69(12) . . ?
O8 C21 C24 110.78(12) . . ?
C23 C21 C24 110.82(14) . . ?
O8 C21 C22 104.83(12) . . ?
C23 C21 C22 110.50(14) . . ?
C24 C21 C22 111.04(14) . . ?
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 . . ?
O10 C25 C26 108.63(12) . . ?
O10 C25 C28 105.06(12) . . ?
C26 C25 C28 111.01(14) . . ?
O10 C25 C27 110.88(12) . . ?
C26 C25 C27 110.41(14) . . ?
C28 C25 C27 110.72(14) . . ?
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 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 C30 110.75(12) . . ?
O11 C31 C32 108.13(13) . . ?
C30 C31 C32 111.08(15) . . ?
O11 C31 C29 105.13(12) . . ?
C30 C31 C29 110.69(14) . . ?
C32 C31 C29 110.88(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C34 107.96(12) . . ?
O12 C33 C35 105.57(12) . . ?
C34 C33 C35 110.62(13) . . ?
O12 C33 C36 110.27(11) . . ?
C34 C33 C36 110.97(13) . . ?
C35 C33 C36 111.27(13) . . ?
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 . . ?
N1 C37 C38 114.3(7) . . ?
N1 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N1 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
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 . . ?
N1 C39 C40 112.0(9) . . ?
N1 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N1 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C37A C38A 109.9(10) . . ?
N1 C37A H37C 109.7 . . ?
C38A C37A H37C 109.7 . . ?
N1 C37A H37D 109.7 . . ?
C38A C37A H37D 109.7 . . ?
H37C C37A H37D 108.2 . . ?
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 . . ?
N1 C39A C40A 114.9(11) . . ?
N1 C39A H39C 108.5 . . ?
C40A C39A H39C 108.5 . . ?
N1 C39A H39D 108.6 . . ?
C40A C39A H39D 108.6 . . ?
H39C C39A H39D 107.5 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

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
O2 Si1 O1 Ti1 178.38(9) . . . . ?
O4 Si1 O1 Ti1 -56.99(11) . . . . ?
O3 Si1 O1 Ti1 58.96(11) . . . . ?
O5 Ti1 O1 Si1 -108.88(10) . . . . ?
O9 Ti1 O1 Si1 126.43(9) . . . . ?
N1 Ti1 O1 Si1 7.40(11) . . . . ?
O1 Si1 O2 C1 42.24(15) . . . . ?
O4 Si1 O2 C1 -77.44(14) . . . . ?
O3 Si1 O2 C1 164.84(13) . . . . ?
O1 Si1 O3 C5 79.20(14) . . . . ?
O2 Si1 O3 C5 -43.15(14) . . . . ?
O4 Si1 O3 C5 -165.61(13) . . . . ?
O1 Si1 O4 C9 164.73(19) . . . . ?
O2 Si1 O4 C9 -72.3(2) . . . . ?
O3 Si1 O4 C9 45.3(2) . . . . ?
O1 Si1 O4 C9A -172.4(5) . . . . ?
O2 Si1 O4 C9A -49.4(5) . . . . ?
O3 Si1 O4 C9A 68.1(5) . . . . ?
O7 Si2 O6 C13 -51.58(15) . . . . ?
O8 Si2 O6 C13 67.44(15) . . . . ?
O5 Si2 O6 C13 -171.48(13) . . . . ?
O6 Si2 O7 C17 179.84(11) . . . . ?
O8 Si2 O7 C17 56.76(13) . . . . ?
O5 Si2 O7 C17 -65.16(13) . . . . ?
O7 Si2 O8 C21 -166.75(12) . . . . ?
O6 Si2 O8 C21 73.77(13) . . . . ?
O5 Si2 O8 C21 -43.88(14) . . . . ?
O11 Si3 O9 Ti1 -81.6(2) . . . . ?
O12 Si3 O9 Ti1 35.4(2) . . . . ?
O10 Si3 O9 Ti1 155.9(2) . . . . ?
O5 Ti1 O9 Si3 126.1(2) . . . . ?
O1 Ti1 O9 Si3 -110.6(2) . . . . ?
N1 Ti1 O9 Si3 9.7(2) . . . . ?
O9 Si3 O10 C25 41.08(13) . . . . ?
O11 Si3 O10 C25 -76.40(13) . . . . ?
O12 Si3 O10 C25 164.53(11) . . . . ?
O9 Si3 O11 C31 168.08(12) . . . . ?
O12 Si3 O11 C31 47.68(14) . . . . ?
O10 Si3 O11 C31 -71.37(14) . . . . ?
O9 Si3 O12 C33 81.85(13) . . . . ?
O11 Si3 O12 C33 -162.74(11) . . . . ?
O10 Si3 O12 C33 -40.12(13) . . . . ?
O5 Ti1 N1 C37 -166.0(5) . . . . ?
O9 Ti1 N1 C37 -44.4(5) . . . . ?
O1 Ti1 N1 C37 74.0(5) . . . . ?
O5 Ti1 N1 C39 19.5(7) . . . . ?
O9 Ti1 N1 C39 141.1(7) . . . . ?
O1 Ti1 N1 C39 -100.5(7) . . . . ?
O5 Ti1 N1 C39A 13.1(8) . . . . ?
O9 Ti1 N1 C39A 134.8(8) . . . . ?
O1 Ti1 N1 C39A -106.8(8) . . . . ?
O5 Ti1 N1 C37A -156.9(7) . . . . ?
O9 Ti1 N1 C37A -35.3(7) . . . . ?
O1 Ti1 N1 C37A 83.1(7) . . . . ?
Si1 O3 C5 C6 -37.1(2) . . . . ?
Si1 O3 C5 C8 -155.85(11) . . . . ?
Si1 O3 C5 C7 85.86(16) . . . . ?
Si1 O2 C1 C4A 25.4(9) . . . . ?
Si1 O2 C1 C3 -80.7(3) . . . . ?
Si1 O2 C1 C2 156.8(7) . . . . ?
Si1 O2 C1 C2A 154.1(17) . . . . ?
Si1 O2 C1 C4 40.0(3) . . . . ?
Si1 O2 C1 C3A -96.2(6) . . . . ?
Si1 O4 C9 C12 163.49(17) . . . . ?
Si1 O4 C9 C10 45.0(4) . . . . ?
Si1 O4 C9 C11 -77.2(3) . . . . ?
Si1 O4 C9A C11A -113.0(5) . . . . ?
Si1 O4 C9A C10A 6.9(10) . . . . ?
Si1 O4 C9A C12A 128.0(5) . . . . ?
Si2 O6 C13 C16A -40.1(5) . . . . ?
Si2 O6 C13 C15 90.6(5) . . . . ?
Si2 O6 C13 C14 -146.4(4) . . . . ?
Si2 O6 C13 C14A -165.1(5) . . . . ?
Si2 O6 C13 C16 -30.9(4) . . . . ?
Si2 O6 C13 C15A 81.7(4) . . . . ?
Si2 O7 C17 C20A -26.4(8) . . . . ?
Si2 O7 C17 C18 153.66(13) . . . . ?
Si2 O7 C17 C18A 107.5(6) . . . . ?
Si2 O7 C17 C19 -84.59(18) . . . . ?
Si2 O7 C17 C20 34.88(19) . . . . ?
Si2 O7 C17 C19A -144.8(6) . . . . ?
Si2 O8 C21 C23 83.81(16) . . . . ?
Si2 O8 C21 C24 -38.18(18) . . . . ?
Si2 O8 C21 C22 -158.03(12) . . . . ?
Si3 O10 C25 C26 -84.43(15) . . . . ?
Si3 O10 C25 C28 156.72(11) . . . . ?
Si3 O10 C25 C27 37.07(18) . . . . ?
Si3 O11 C31 C30 36.8(2) . . . . ?
Si3 O11 C31 C32 -85.15(16) . . . . ?
Si3 O11 C31 C29 156.37(11) . . . . ?
Si3 O12 C33 C34 84.46(15) . . . . ?
Si3 O12 C33 C35 -157.20(11) . . . . ?
Si3 O12 C33 C36 -36.92(18) . . . . ?
C39 N1 C37 C38 -69.0(12) . . . . ?
Ti1 N1 C37 C38 115.9(7) . . . . ?
C37 N1 C39 C40 -54.6(14) . . . . ?
Ti1 N1 C39 C40 119.8(10) . . . . ?
C39A N1 C37A C38A -71.8(13) . . . . ?
Ti1 N1 C37A C38A 99.3(8) . . . . ?
C37A N1 C39A C40A -74.2(18) . . . . ?
Ti1 N1 C39A C40A 115.3(14) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2156310'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 Cs2 O26 Si6 Ti2'
_chemical_formula_sum            'C72 H162 Cs2 O26 Si6 Ti2'
_chemical_formula_weight         1974.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.3441(14)
_cell_length_b                   17.2885(8)
_cell_length_c                   26.0710(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.1948(6)
_cell_angle_gamma                90
_cell_volume                     15627.5(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9661
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             6240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.526
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.972
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  0.7453
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            231333
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         26.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30915
_reflns_number_gt                28220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+21.7863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30915
_refine_ls_number_parameters     2226
_refine_ls_number_restraints     2686
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.16068(2) 0.53219(2) 0.24615(2) 0.03025(4) Uani 1 1 d . . . . .
Cs2 Cs 0.17370(2) 0.41449(2) 0.09166(2) 0.03604(5) Uani 1 1 d . . . . .
Cs3 Cs 0.50586(2) 0.51422(2) 0.59486(2) 0.02022(3) Uani 1 1 d . . . . .
O3 O 0.02201(5) 0.41770(10) 0.25354(7) 0.0296(4) Uani 1 1 d . . . . .
Ti1 Ti 0.12526(2) 0.31594(2) 0.20195(2) 0.01700(8) Uani 1 1 d . . . . .
Ti2 Ti 0.20450(2) 0.63485(2) 0.13460(2) 0.01765(8) Uani 1 1 d . . . . .
Ti3 Ti 0.55070(2) 0.64687(2) 0.47330(2) 0.01433(8) Uani 1 1 d . . . . .
Si1 Si 0.06693(2) 0.43697(4) 0.25359(2) 0.02221(13) Uani 1 1 d . . . . .
Si2 Si 0.17680(2) 0.17958(4) 0.28060(3) 0.02225(13) Uani 1 1 d . . . . .
Si3 Si 0.09479(2) 0.26210(4) 0.07455(2) 0.01998(12) Uani 1 1 d . . . . .
Si4 Si 0.26375(2) 0.52281(4) 0.08019(3) 0.02440(14) Uani 1 1 d . . . . .
O4 O 0.09121(5) 0.45966(10) 0.31126(6) 0.0284(4) Uani 1 1 d . . . . .
Si6 Si 0.23551(2) 0.69108(4) 0.26207(2) 0.02174(13) Uani 1 1 d . . . . .
Si7 Si 0.60334(2) 0.52423(3) 0.41883(2) 0.01638(12) Uani 1 1 d . . . . .
Si8 Si 0.48426(2) 0.71274(4) 0.36788(2) 0.01796(12) Uani 1 1 d . . . . .
Si9 Si 0.56971(2) 0.76402(3) 0.57442(2) 0.01768(12) Uani 1 1 d . . . . .
O1 O 0.08908(5) 0.36624(11) 0.23337(7) 0.0329(4) Uani 1 1 d . . . . .
O2 O 0.06907(5) 0.51524(10) 0.21939(7) 0.0296(4) Uani 1 1 d . . . . .
O5 O 0.14666(5) 0.23598(9) 0.24503(6) 0.0236(3) Uani 1 1 d . . . . .
O6 O 0.19629(5) 0.21837(10) 0.33621(6) 0.0284(4) Uani 1 1 d . . . . .
O9 O 0.10216(5) 0.28086(10) 0.13561(6) 0.0275(4) Uani 1 1 d . . . . .
O10 O 0.06904(5) 0.18512(10) 0.05904(7) 0.0261(4) Uani 1 1 d . . . . .
O11 O 0.13502(5) 0.24918(9) 0.05358(7) 0.0261(4) Uani 1 1 d . . . . .
O12 O 0.07557(5) 0.33957(10) 0.04508(6) 0.0260(4) Uani 1 1 d . . . . .
O13 O 0.24265(5) 0.59354(11) 0.10233(7) 0.0321(4) Uani 1 1 d . . . . .
O17 O 0.17987(5) 0.71451(10) 0.09465(7) 0.0337(4) Uani 1 1 d . . . . .
O21 O 0.22626(5) 0.66916(10) 0.20150(6) 0.0294(4) Uani 1 1 d . . . . .
O22 O 0.19645(5) 0.70394(10) 0.28537(7) 0.0294(4) Uani 1 1 d . . . . .
O23 O 0.26118(5) 0.76918(10) 0.27403(7) 0.0303(4) Uani 1 1 d . . . . .
O24 O 0.25615(5) 0.61476(10) 0.29165(6) 0.0263(4) Uani 1 1 d . . . . .
O25 O 0.15961(5) 0.37954(10) 0.19555(7) 0.0295(4) Uani 1 1 d . . . . .
O26 O 0.17269(5) 0.56549(10) 0.14038(7) 0.0332(4) Uani 1 1 d . . . . .
O27 O 0.51185(4) 0.67718(9) 0.41825(6) 0.0230(3) Uani 1 1 d . . . . .
O28 O 0.50539(4) 0.77766(9) 0.33802(6) 0.0217(3) Uani 1 1 d . . . . .
O29 O 0.46950(4) 0.63767(9) 0.33102(6) 0.0209(3) Uani 1 1 d . . . . .
O30 O 0.44574(4) 0.75397(9) 0.38052(6) 0.0221(3) Uani 1 1 d . . . . .
O31 O 0.58870(4) 0.60193(9) 0.44207(6) 0.0199(3) Uani 1 1 d . . . . .
O32 O 0.58771(4) 0.44618(9) 0.44328(6) 0.0203(3) Uani 1 1 d . . . . .
O33 O 0.58305(5) 0.52158(9) 0.35726(6) 0.0246(4) Uani 1 1 d . . . . .
O34 O 0.65007(4) 0.52075(10) 0.42834(7) 0.0261(4) Uani 1 1 d . . . . .
O35 O 0.57009(4) 0.72766(9) 0.51792(6) 0.0209(3) Uani 1 1 d . . . . .
O36 O 0.52548(4) 0.79066(10) 0.57359(6) 0.0242(3) Uani 1 1 d . . . . .
O37 O 0.58120(4) 0.70243(9) 0.62233(6) 0.0227(3) Uani 1 1 d . . . . .
O38 O 0.60045(4) 0.83475(9) 0.58755(6) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.0478(4) 0.5424(6) 0.1694(6) 0.0428(7) Uani 0.524(6) 1 d D U P A 1
C5 C 0.0009(4) 0.3460(8) 0.2585(4) 0.0461(7) Uani 0.524(6) 1 d D U P A 1
C9 C 0.0812(3) 0.5104(8) 0.3514(7) 0.0412(6) Uani 0.524(6) 1 d D U P A 1
C2 C 0.0058(3) 0.5567(5) 0.1740(5) 0.0438(9) Uani 0.524(6) 1 d D U P A 1
H2A H -0.007962 0.581610 0.142006 0.066 Uiso 0.524(6) 1 calc R U P A 1
H2B H 0.005097 0.590368 0.204032 0.066 Uiso 0.524(6) 1 calc R U P A 1
H2C H -0.006592 0.507242 0.178871 0.066 Uiso 0.524(6) 1 calc R U P A 1
C3 C 0.06686(19) 0.6194(4) 0.1593(3) 0.0442(8) Uani 0.524(6) 1 d D U P A 1
H3A H 0.093756 0.610062 0.156606 0.066 Uiso 0.524(6) 1 calc R U P A 1
H3B H 0.066039 0.655096 0.188265 0.066 Uiso 0.524(6) 1 calc R U P A 1
H3C H 0.052947 0.642090 0.126592 0.066 Uiso 0.524(6) 1 calc R U P A 1
C4 C 0.0523(2) 0.4833(4) 0.1289(2) 0.0440(8) Uani 0.524(6) 1 d D U P A 1
H4A H 0.037872 0.499913 0.094745 0.066 Uiso 0.524(6) 1 calc R U P A 1
H4B H 0.042201 0.433411 0.138193 0.066 Uiso 0.524(6) 1 calc R U P A 1
H4C H 0.079619 0.477819 0.127435 0.066 Uiso 0.524(6) 1 calc R U P A 1
C6 C 0.0221(2) 0.2994(4) 0.3051(3) 0.0472(9) Uani 0.524(6) 1 d D U P A 1
H6A H 0.008374 0.250821 0.307724 0.071 Uiso 0.524(6) 1 calc R U P A 1
H6B H 0.023271 0.329471 0.337243 0.071 Uiso 0.524(6) 1 calc R U P A 1
H6C H 0.048401 0.288103 0.300285 0.071 Uiso 0.524(6) 1 calc R U P A 1
C7 C -0.0368(3) 0.3777(4) 0.2709(4) 0.0459(8) Uani 0.524(6) 1 d D U P A 1
H7A H -0.031205 0.407490 0.303516 0.069 Uiso 0.524(6) 1 calc R U P A 1
H7B H -0.054036 0.334635 0.274880 0.069 Uiso 0.524(6) 1 calc R U P A 1
H7C H -0.049326 0.411355 0.242349 0.069 Uiso 0.524(6) 1 calc R U P A 1
C8 C -0.0045(2) 0.2989(4) 0.2090(3) 0.0478(9) Uani 0.524(6) 1 d D U P A 1
H8A H -0.020151 0.328121 0.180340 0.072 Uiso 0.524(6) 1 calc R U P A 1
H8B H -0.017489 0.250272 0.214061 0.072 Uiso 0.524(6) 1 calc R U P A 1
H8C H 0.020777 0.287691 0.200416 0.072 Uiso 0.524(6) 1 calc R U P A 1
C10 C 0.0557(2) 0.4700(5) 0.3836(3) 0.0429(8) Uani 0.524(6) 1 d D U P A 1
H10A H 0.029634 0.464336 0.362598 0.064 Uiso 0.524(6) 1 calc R U P A 1
H10B H 0.054565 0.500856 0.414792 0.064 Uiso 0.524(6) 1 calc R U P A 1
H10C H 0.066324 0.418845 0.394100 0.064 Uiso 0.524(6) 1 calc R U P A 1
C11 C 0.0601(3) 0.5822(6) 0.3240(3) 0.0408(8) Uani 0.524(6) 1 d D U P A 1
H11A H 0.075587 0.605106 0.300597 0.061 Uiso 0.524(6) 1 calc R U P A 1
H11B H 0.056301 0.620315 0.350370 0.061 Uiso 0.524(6) 1 calc R U P A 1
H11C H 0.034922 0.566543 0.303657 0.061 Uiso 0.524(6) 1 calc R U P A 1
C12 C 0.1183(3) 0.5327(7) 0.3880(3) 0.0424(8) Uani 0.524(6) 1 d D U P A 1
H12A H 0.134272 0.563694 0.369005 0.064 Uiso 0.524(6) 1 calc R U P A 1
H12B H 0.132401 0.485794 0.401577 0.064 Uiso 0.524(6) 1 calc R U P A 1
H12C H 0.112334 0.562942 0.417236 0.064 Uiso 0.524(6) 1 calc R U P A 1
C1A C 0.0470(4) 0.5348(7) 0.1679(7) 0.0428(7) Uani 0.476(6) 1 d D U P A 2
C5A C 0.0019(4) 0.3459(9) 0.2527(4) 0.0461(7) Uani 0.476(6) 1 d D U P A 2
C9A C 0.0826(4) 0.5076(9) 0.3524(7) 0.0412(6) Uani 0.476(6) 1 d D U P A 2
C2A C 0.0099(3) 0.5719(6) 0.1764(5) 0.0443(9) Uani 0.476(6) 1 d D U P A 2
H2D H -0.005510 0.587712 0.142652 0.066 Uiso 0.476(6) 1 calc R U P A 2
H2E H 0.016007 0.617433 0.198918 0.066 Uiso 0.476(6) 1 calc R U P A 2
H2F H -0.004664 0.534670 0.193168 0.066 Uiso 0.476(6) 1 calc R U P A 2
C3A C 0.0711(2) 0.5907(5) 0.1443(3) 0.0438(7) Uani 0.476(6) 1 d D U P A 2
H3D H 0.092764 0.563195 0.134305 0.066 Uiso 0.476(6) 1 calc R U P A 2
H3E H 0.080886 0.630905 0.169940 0.066 Uiso 0.476(6) 1 calc R U P A 2
H3F H 0.055283 0.614538 0.113293 0.066 Uiso 0.476(6) 1 calc R U P A 2
C4A C 0.0370(2) 0.4623(4) 0.1326(3) 0.0431(9) Uani 0.476(6) 1 d D U P A 2
H4D H 0.022146 0.478047 0.098463 0.065 Uiso 0.476(6) 1 calc R U P A 2
H4E H 0.021746 0.426216 0.149214 0.065 Uiso 0.476(6) 1 calc R U P A 2
H4F H 0.060914 0.436959 0.127836 0.065 Uiso 0.476(6) 1 calc R U P A 2
C6A C 0.0260(2) 0.2866(5) 0.2879(3) 0.0473(9) Uani 0.476(6) 1 d D U P A 2
H6D H 0.010883 0.239272 0.288869 0.071 Uiso 0.476(6) 1 calc R U P A 2
H6E H 0.033337 0.307696 0.323369 0.071 Uiso 0.476(6) 1 calc R U P A 2
H6F H 0.049290 0.274642 0.274300 0.071 Uiso 0.476(6) 1 calc R U P A 2
C7A C -0.0364(3) 0.3580(5) 0.2678(5) 0.0459(8) Uani 0.476(6) 1 d D U P A 2
H7D H -0.052271 0.392341 0.242354 0.069 Uiso 0.476(6) 1 calc R U P A 2
H7E H -0.032638 0.381576 0.302614 0.069 Uiso 0.476(6) 1 calc R U P A 2
H7F H -0.049525 0.308135 0.268307 0.069 Uiso 0.476(6) 1 calc R U P A 2
C8A C -0.0052(3) 0.3191(5) 0.1948(3) 0.0482(9) Uani 0.476(6) 1 d D U P A 2
H8D H -0.022543 0.274386 0.190199 0.072 Uiso 0.476(6) 1 calc R U P A 2
H8E H 0.019432 0.304664 0.185479 0.072 Uiso 0.476(6) 1 calc R U P A 2
H8F H -0.016924 0.361409 0.172136 0.072 Uiso 0.476(6) 1 calc R U P A 2
C10A C 0.0642(2) 0.4537(5) 0.3867(4) 0.0431(8) Uani 0.476(6) 1 d D U P A 2
H10D H 0.040124 0.432713 0.366374 0.065 Uiso 0.476(6) 1 calc R U P A 2
H10E H 0.058650 0.482415 0.416799 0.065 Uiso 0.476(6) 1 calc R U P A 2
H10F H 0.081948 0.411094 0.399033 0.065 Uiso 0.476(6) 1 calc R U P A 2
C11A C 0.0562(3) 0.5752(7) 0.3336(3) 0.0413(8) Uani 0.476(6) 1 d D U P A 2
H11D H 0.067978 0.607707 0.310292 0.062 Uiso 0.476(6) 1 calc R U P A 2
H11E H 0.052136 0.605803 0.363764 0.062 Uiso 0.476(6) 1 calc R U P A 2
H11F H 0.031297 0.555696 0.314738 0.062 Uiso 0.476(6) 1 calc R U P A 2
C12A C 0.1222(3) 0.5383(8) 0.3790(3) 0.0424(8) Uani 0.476(6) 1 d D U P A 2
H12D H 0.133995 0.566119 0.353319 0.064 Uiso 0.476(6) 1 calc R U P A 2
H12E H 0.138814 0.494943 0.393306 0.064 Uiso 0.476(6) 1 calc R U P A 2
H12F H 0.119238 0.573595 0.407385 0.064 Uiso 0.476(6) 1 calc R U P A 2
C13 C 0.21068(7) 0.29420(15) 0.34872(10) 0.0305(5) Uani 1 1 d . . . . .
C14 C 0.23966(9) 0.28722(18) 0.40020(11) 0.0426(7) Uani 1 1 d . . . . .
H14A H 0.260243 0.251324 0.395781 0.064 Uiso 1 1 calc R U . . .
H14B H 0.226547 0.267705 0.427434 0.064 Uiso 1 1 calc R U . . .
H14C H 0.250776 0.338160 0.410426 0.064 Uiso 1 1 calc R U . . .
C15 C 0.17777(9) 0.34662(16) 0.35525(12) 0.0401(7) Uani 1 1 d . . . . .
H15A H 0.160131 0.352743 0.321515 0.060 Uiso 1 1 calc R U . . .
H15B H 0.187968 0.397308 0.367881 0.060 Uiso 1 1 calc R U . . .
H15C H 0.163841 0.323816 0.380592 0.060 Uiso 1 1 calc R U . . .
C16 C 0.23123(8) 0.32431(17) 0.30568(11) 0.0368(6) Uani 1 1 d . . . . .
H16A H 0.251676 0.288105 0.301214 0.055 Uiso 1 1 calc R U . . .
H16B H 0.242522 0.375166 0.315738 0.055 Uiso 1 1 calc R U . . .
H16C H 0.212553 0.328827 0.272705 0.055 Uiso 1 1 calc R U . . .
O7 O 0.20887(5) 0.15608(10) 0.24651(7) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.23792(17) 0.0969(4) 0.25313(19) 0.0511(7) Uani 0.884(3) 1 d D U P B 1
C18 C 0.25328(13) 0.0803(3) 0.31039(16) 0.0545(10) Uani 0.884(3) 1 d D U P B 1
H18A H 0.272163 0.038146 0.313607 0.082 Uiso 0.884(3) 1 calc R U P B 1
H18B H 0.231938 0.065065 0.327260 0.082 Uiso 0.884(3) 1 calc R U P B 1
H18C H 0.265701 0.126782 0.327376 0.082 Uiso 0.884(3) 1 calc R U P B 1
C19 C 0.21779(14) 0.0233(3) 0.22704(17) 0.0602(9) Uani 0.884(3) 1 d D U P B 1
H19A H 0.207597 0.033588 0.189970 0.090 Uiso 0.884(3) 1 calc R U P B 1
H19B H 0.196576 0.008876 0.244380 0.090 Uiso 0.884(3) 1 calc R U P B 1
H19C H 0.236474 -0.019184 0.230259 0.090 Uiso 0.884(3) 1 calc R U P B 1
C20 C 0.26776(13) 0.1225(3) 0.22390(17) 0.0632(9) Uani 0.884(3) 1 d D U P B 1
H20A H 0.255722 0.132378 0.187356 0.095 Uiso 0.884(3) 1 calc R U P B 1
H20B H 0.287363 0.082051 0.225408 0.095 Uiso 0.884(3) 1 calc R U P B 1
H20C H 0.279916 0.170085 0.239631 0.095 Uiso 0.884(3) 1 calc R U P B 1
O8 O 0.15642(6) 0.09895(12) 0.29459(9) 0.0274(4) Uani 0.884(3) 1 d D U P B 1
C21 C 0.11867(9) 0.08737(18) 0.30679(12) 0.0298(5) Uani 0.884(3) 1 d D U P B 1
C22 C 0.10947(9) 0.15170(18) 0.34218(12) 0.0355(6) Uani 0.884(3) 1 d D U P B 1
H22A H 0.108307 0.201221 0.323646 0.053 Uiso 0.884(3) 1 calc R U P B 1
H22B H 0.129638 0.153988 0.373781 0.053 Uiso 0.884(3) 1 calc R U P B 1
H22C H 0.084532 0.141372 0.351931 0.053 Uiso 0.884(3) 1 calc R U P B 1
C23 C 0.12004(10) 0.0100(2) 0.33471(15) 0.0355(8) Uani 0.884(3) 1 d D U P B 1
H23A H 0.094808 -0.000875 0.343391 0.053 Uiso 0.884(3) 1 calc R U P B 1
H23B H 0.139678 0.011790 0.366893 0.053 Uiso 0.884(3) 1 calc R U P B 1
H23C H 0.126534 -0.030916 0.311854 0.053 Uiso 0.884(3) 1 calc R U P B 1
C24 C 0.08914(9) 0.0852(2) 0.25608(13) 0.0405(7) Uani 0.884(3) 1 d D U P B 1
H24A H 0.087877 0.136044 0.239178 0.061 Uiso 0.884(3) 1 calc R U P B 1
H24B H 0.063779 0.072116 0.263557 0.061 Uiso 0.884(3) 1 calc R U P B 1
H24C H 0.096677 0.046136 0.232757 0.061 Uiso 0.884(3) 1 calc R U P B 1
C17A C 0.2366(11) 0.094(2) 0.2532(12) 0.0542(10) Uani 0.116(3) 1 d D U P B 2
C18A C 0.2629(10) 0.107(2) 0.3057(11) 0.0532(15) Uani 0.116(3) 1 d D U P B 2
H18D H 0.282843 0.066282 0.311577 0.080 Uiso 0.116(3) 1 calc R U P B 2
H18E H 0.247841 0.104269 0.333454 0.080 Uiso 0.116(3) 1 calc R U P B 2
H18F H 0.275198 0.157410 0.305978 0.080 Uiso 0.116(3) 1 calc R U P B 2
C19A C 0.2140(9) 0.0153(19) 0.2494(13) 0.0552(15) Uani 0.116(3) 1 d D U P B 2
H19D H 0.192359 0.017073 0.219572 0.083 Uiso 0.116(3) 1 calc R U P B 2
H19E H 0.204199 0.006933 0.281635 0.083 Uiso 0.116(3) 1 calc R U P B 2
H19F H 0.231335 -0.027236 0.244593 0.083 Uiso 0.116(3) 1 calc R U P B 2
C20A C 0.2580(10) 0.086(2) 0.2102(11) 0.0572(13) Uani 0.116(3) 1 d D U P B 2
H20D H 0.242327 0.057420 0.181243 0.086 Uiso 0.116(3) 1 calc R U P B 2
H20E H 0.282194 0.058350 0.222664 0.086 Uiso 0.116(3) 1 calc R U P B 2
H20F H 0.263664 0.137743 0.198067 0.086 Uiso 0.116(3) 1 calc R U P B 2
O8A O 0.1604(5) 0.1201(10) 0.3153(7) 0.0296(8) Uani 0.116(3) 1 d D U P B 2
C21A C 0.1270(5) 0.0734(11) 0.2982(8) 0.0310(7) Uani 0.116(3) 1 d D U P B 2
C22A C 0.1298(6) 0.0408(12) 0.2437(7) 0.0323(12) Uani 0.116(3) 1 d D U P B 2
H22D H 0.104985 0.018121 0.227282 0.049 Uiso 0.116(3) 1 calc R U P B 2
H22E H 0.149888 0.000948 0.247603 0.049 Uiso 0.116(3) 1 calc R U P B 2
H22F H 0.136341 0.082737 0.221640 0.049 Uiso 0.116(3) 1 calc R U P B 2
C23A C 0.1325(8) 0.0044(15) 0.3351(12) 0.0320(14) Uani 0.116(3) 1 d D U P B 2
H23D H 0.110982 -0.031762 0.325075 0.048 Uiso 0.116(3) 1 calc R U P B 2
H23E H 0.133288 0.022256 0.371006 0.048 Uiso 0.116(3) 1 calc R U P B 2
H23F H 0.156768 -0.021729 0.333117 0.048 Uiso 0.116(3) 1 calc R U P B 2
C24A C 0.0909(5) 0.1198(12) 0.2934(9) 0.0343(12) Uani 0.116(3) 1 d D U P B 2
H24D H 0.088286 0.153416 0.262592 0.051 Uiso 0.116(3) 1 calc R U P B 2
H24E H 0.092157 0.151641 0.324767 0.051 Uiso 0.116(3) 1 calc R U P B 2
H24F H 0.068687 0.085032 0.289561 0.051 Uiso 0.116(3) 1 calc R U P B 2
C25 C 0.03512(7) 0.15601(15) 0.07578(11) 0.0306(6) Uani 1 1 d . . . . .
C26 C 0.00414(8) 0.21826(18) 0.07032(12) 0.0402(7) Uani 1 1 d . . . . .
H26A H -0.003266 0.233589 0.033551 0.060 Uiso 1 1 calc R U . . .
H26B H 0.014205 0.263315 0.091437 0.060 Uiso 1 1 calc R U . . .
H26C H -0.018471 0.197940 0.082466 0.060 Uiso 1 1 calc R U . . .
C27 C 0.04628(8) 0.12892(18) 0.13208(11) 0.0403(7) Uani 1 1 d . . . . .
H27A H 0.023976 0.104568 0.142701 0.061 Uiso 1 1 calc R U . . .
H27B H 0.054721 0.173350 0.154771 0.061 Uiso 1 1 calc R U . . .
H27C H 0.067366 0.091352 0.135111 0.061 Uiso 1 1 calc R U . . .
C28 C 0.02189(9) 0.08802(17) 0.03952(13) 0.0445(7) Uani 1 1 d . . . . .
H28A H 0.015577 0.106351 0.003295 0.067 Uiso 1 1 calc R U . . .
H28B H -0.001015 0.064433 0.049012 0.067 Uiso 1 1 calc R U . . .
H28C H 0.042588 0.049544 0.042938 0.067 Uiso 1 1 calc R U . . .
C29 C 0.15819(8) 0.18014(16) 0.05314(12) 0.0374(6) Uani 1 1 d . . . . .
C30 C 0.16086(10) 0.13493(19) 0.10279(14) 0.0526(8) Uani 1 1 d . . . . .
H30A H 0.134989 0.118680 0.106595 0.079 Uiso 1 1 calc R U . . .
H30B H 0.172303 0.167394 0.132599 0.079 Uiso 1 1 calc R U . . .
H30C H 0.177045 0.089181 0.101628 0.079 Uiso 1 1 calc R U . . .
C31 C 0.13967(11) 0.1316(2) 0.00582(16) 0.0667(11) Uani 1 1 d . . . . .
H31A H 0.137444 0.162750 -0.026034 0.100 Uiso 1 1 calc R U . . .
H31B H 0.113963 0.114819 0.010007 0.100 Uiso 1 1 calc R U . . .
H31C H 0.155752 0.086149 0.003174 0.100 Uiso 1 1 calc R U . . .
C32 C 0.19705(10) 0.2085(2) 0.04519(18) 0.0672(11) Uani 1 1 d . . . . .
H32A H 0.212350 0.164582 0.036975 0.101 Uiso 1 1 calc R U . . .
H32B H 0.210548 0.233779 0.077202 0.101 Uiso 1 1 calc R U . . .
H32C H 0.193458 0.245619 0.016226 0.101 Uiso 1 1 calc R U . . .
C33 C 0.06325(8) 0.35846(16) -0.00962(10) 0.0318(6) Uani 1 1 d . . . . .
C34 C 0.02729(11) 0.4076(2) -0.01252(12) 0.0599(10) Uani 1 1 d . . . . .
H34A H 0.018022 0.424336 -0.048690 0.090 Uiso 1 1 calc R U . . .
H34B H 0.033421 0.453067 0.010003 0.090 Uiso 1 1 calc R U . . .
H34C H 0.007211 0.377093 -0.000744 0.090 Uiso 1 1 calc R U . . .
C35 C 0.09547(10) 0.40477(19) -0.02570(12) 0.0497(8) Uani 1 1 d . . . . .
H35A H 0.086804 0.424734 -0.061218 0.075 Uiso 1 1 calc R U . . .
H35B H 0.118011 0.371411 -0.024804 0.075 Uiso 1 1 calc R U . . .
H35C H 0.102435 0.448096 -0.001464 0.075 Uiso 1 1 calc R U . . .
C36 C 0.05433(9) 0.28704(18) -0.04374(10) 0.0391(7) Uani 1 1 d . . . . .
H36A H 0.044933 0.302789 -0.080089 0.059 Uiso 1 1 calc R U . . .
H36B H 0.034499 0.256227 -0.031630 0.059 Uiso 1 1 calc R U . . .
H36C H 0.077794 0.256004 -0.041512 0.059 Uiso 1 1 calc R U . . .
O14 O 0.26569(5) 0.44623(12) 0.11703(8) 0.0375(4) Uani 1 1 d D . . . .
O15 O 0.30735(5) 0.54385(10) 0.07350(7) 0.0298(4) Uani 1 1 d D . . . .
O16 O 0.23608(5) 0.49575(11) 0.02595(7) 0.0303(4) Uani 1 1 d D . . . .
C37 C 0.2926(2) 0.4335(4) 0.1676(2) 0.0471(7) Uani 0.6101 1 d D U P C 1
C38 C 0.30283(19) 0.5063(4) 0.1993(3) 0.0483(8) Uani 0.6101 1 d D U P C 1
H38A H 0.315367 0.542982 0.179351 0.072 Uiso 0.6101 1 calc R U P C 1
H38B H 0.320451 0.493473 0.232113 0.072 Uiso 0.6101 1 calc R U P C 1
H38C H 0.279296 0.529522 0.207103 0.072 Uiso 0.6101 1 calc R U P C 1
C39 C 0.27149(16) 0.3766(4) 0.1966(2) 0.0488(8) Uani 0.6101 1 d D U P C 1
H39A H 0.249338 0.402464 0.206601 0.073 Uiso 0.6101 1 calc R U P C 1
H39B H 0.289026 0.358181 0.227990 0.073 Uiso 0.6101 1 calc R U P C 1
H39C H 0.262478 0.332665 0.173726 0.073 Uiso 0.6101 1 calc R U P C 1
C40 C 0.3292(3) 0.3969(7) 0.1558(4) 0.0471(8) Uani 0.6101 1 d D U P C 1
H40A H 0.322464 0.350156 0.134743 0.071 Uiso 0.6101 1 calc R U P C 1
H40B H 0.346497 0.383260 0.188655 0.071 Uiso 0.6101 1 calc R U P C 1
H40C H 0.342106 0.433753 0.136385 0.071 Uiso 0.6101 1 calc R U P C 1
C41 C 0.3248(2) 0.6189(4) 0.0621(3) 0.0388(7) Uani 0.6101 1 d D U P D 1
C42 C 0.3001(2) 0.6608(3) 0.0162(2) 0.0396(8) Uani 0.6101 1 d D U P D 1
H42A H 0.297621 0.628841 -0.015270 0.059 Uiso 0.6101 1 calc R U P D 1
H42B H 0.312226 0.710195 0.010491 0.059 Uiso 0.6101 1 calc R U P D 1
H42C H 0.274442 0.670462 0.023973 0.059 Uiso 0.6101 1 calc R U P D 1
C43 C 0.33087(16) 0.6692(3) 0.1112(2) 0.0395(8) Uani 0.6101 1 d D U P D 1
H43A H 0.343406 0.717765 0.104467 0.059 Uiso 0.6101 1 calc R U P D 1
H43B H 0.347221 0.641713 0.140094 0.059 Uiso 0.6101 1 calc R U P D 1
H43C H 0.305855 0.680561 0.120380 0.059 Uiso 0.6101 1 calc R U P D 1
C44 C 0.3635(2) 0.5990(4) 0.0482(3) 0.0390(8) Uani 0.6101 1 d D U P D 1
H44A H 0.359365 0.567438 0.016350 0.058 Uiso 0.6101 1 calc R U P D 1
H44B H 0.379217 0.570102 0.076962 0.058 Uiso 0.6101 1 calc R U P D 1
H44C H 0.376940 0.646841 0.042169 0.058 Uiso 0.6101 1 calc R U P D 1
C45 C 0.2453(2) 0.4399(4) -0.0126(3) 0.0306(6) Uani 0.6101 1 d D U P E 1
C46 C 0.20633(19) 0.4146(6) -0.0457(4) 0.0308(7) Uani 0.6101 1 d D U P E 1
H46A H 0.191419 0.460502 -0.059316 0.046 Uiso 0.6101 1 calc R U P E 1
H46B H 0.191939 0.384798 -0.023862 0.046 Uiso 0.6101 1 calc R U P E 1
H46C H 0.210810 0.382504 -0.074894 0.046 Uiso 0.6101 1 calc R U P E 1
C47 C 0.26738(18) 0.3699(4) 0.01376(18) 0.0303(7) Uani 0.6101 1 d D U P E 1
H47A H 0.270967 0.332062 -0.012909 0.046 Uiso 0.6101 1 calc R U P E 1
H47B H 0.252701 0.346086 0.037884 0.046 Uiso 0.6101 1 calc R U P E 1
H47C H 0.292618 0.386538 0.033211 0.046 Uiso 0.6101 1 calc R U P E 1
C48 C 0.26885(14) 0.4802(3) -0.0476(2) 0.0315(7) Uani 0.6101 1 d D U P E 1
H48A H 0.273114 0.444651 -0.075239 0.047 Uiso 0.6101 1 calc R U P E 1
H48B H 0.293770 0.496069 -0.026782 0.047 Uiso 0.6101 1 calc R U P E 1
H48C H 0.254874 0.525932 -0.063476 0.047 Uiso 0.6101 1 calc R U P E 1
C37A C 0.2856(4) 0.4090(8) 0.1645(5) 0.0474(7) Uani 0.2318 1 d D U P C 2
C38A C 0.2820(4) 0.4645(9) 0.2072(6) 0.0480(8) Uani 0.2318 1 d D U P C 2
H38D H 0.292121 0.515104 0.199532 0.072 Uiso 0.2318 1 calc R U P C 2
H38E H 0.296692 0.445167 0.240486 0.072 Uiso 0.2318 1 calc R U P C 2
H38F H 0.254772 0.469727 0.209585 0.072 Uiso 0.2318 1 calc R U P C 2
C39A C 0.2664(5) 0.3318(8) 0.1754(8) 0.0476(8) Uani 0.2318 1 d D U P C 2
H39D H 0.240532 0.342132 0.182031 0.071 Uiso 0.2318 1 calc R U P C 2
H39E H 0.282040 0.306781 0.206043 0.071 Uiso 0.2318 1 calc R U P C 2
H39F H 0.264528 0.297728 0.144958 0.071 Uiso 0.2318 1 calc R U P C 2
C40A C 0.3276(6) 0.3913(17) 0.1624(10) 0.0472(9) Uani 0.2318 1 d D U P C 2
H40D H 0.328575 0.354542 0.134047 0.071 Uiso 0.2318 1 calc R U P C 2
H40E H 0.340451 0.368885 0.195723 0.071 Uiso 0.2318 1 calc R U P C 2
H40F H 0.340749 0.439269 0.155935 0.071 Uiso 0.2318 1 calc R U P C 2
C41A C 0.3283(5) 0.6134(8) 0.0748(6) 0.0391(7) Uani 0.2318 1 d D U P D 2
C42A C 0.3065(4) 0.6688(10) 0.0374(7) 0.0394(8) Uani 0.2318 1 d D U P D 2
H42D H 0.304321 0.648889 0.001761 0.059 Uiso 0.2318 1 calc R U P D 2
H42E H 0.319947 0.718623 0.040482 0.059 Uiso 0.2318 1 calc R U P D 2
H42F H 0.280626 0.675723 0.045106 0.059 Uiso 0.2318 1 calc R U P D 2
C43A C 0.3348(4) 0.6394(9) 0.1323(5) 0.0396(9) Uani 0.2318 1 d D U P D 2
H43D H 0.351414 0.685221 0.137091 0.059 Uiso 0.2318 1 calc R U P D 2
H43E H 0.347077 0.597587 0.154859 0.059 Uiso 0.2318 1 calc R U P D 2
H43F H 0.309872 0.652099 0.141438 0.059 Uiso 0.2318 1 calc R U P D 2
C44A C 0.3658(5) 0.5841(10) 0.0617(7) 0.0392(9) Uani 0.2318 1 d D U P D 2
H44D H 0.360518 0.558854 0.027357 0.059 Uiso 0.2318 1 calc R U P D 2
H44E H 0.377763 0.546828 0.088273 0.059 Uiso 0.2318 1 calc R U P D 2
H44F H 0.383422 0.627707 0.060871 0.059 Uiso 0.2318 1 calc R U P D 2
C45A C 0.2434(6) 0.4463(10) -0.0162(6) 0.0307(6) Uani 0.2318 1 d D U P E 2
C46A C 0.2023(6) 0.4259(12) -0.0434(12) 0.0308(8) Uani 0.2318 1 d D U P E 2
H46D H 0.186387 0.472734 -0.047442 0.046 Uiso 0.2318 1 calc R U P E 2
H46E H 0.191473 0.388066 -0.022231 0.046 Uiso 0.2318 1 calc R U P E 2
H46F H 0.202747 0.403818 -0.077865 0.046 Uiso 0.2318 1 calc R U P E 2
C47A C 0.2682(5) 0.3771(10) 0.0012(5) 0.0306(8) Uani 0.2318 1 d D U P E 2
H47D H 0.273718 0.349870 -0.029473 0.046 Uiso 0.2318 1 calc R U P E 2
H47E H 0.254612 0.342195 0.021144 0.046 Uiso 0.2318 1 calc R U P E 2
H47F H 0.292445 0.393918 0.023356 0.046 Uiso 0.2318 1 calc R U P E 2
C48A C 0.2605(4) 0.5020(8) -0.0504(6) 0.0313(7) Uani 0.2318 1 d D U P E 2
H48D H 0.260889 0.477580 -0.084227 0.047 Uiso 0.2318 1 calc R U P E 2
H48E H 0.286885 0.515296 -0.033258 0.047 Uiso 0.2318 1 calc R U P E 2
H48F H 0.244797 0.549078 -0.055874 0.047 Uiso 0.2318 1 calc R U P E 2
C37B C 0.2916(6) 0.4232(13) 0.1642(7) 0.0474(7) Uani 0.1581 1 d D U P C 3
C38B C 0.2937(8) 0.4861(13) 0.2027(10) 0.0474(9) Uani 0.1581 1 d D U P C 3
H38G H 0.308183 0.529571 0.192002 0.071 Uiso 0.1581 1 calc R U P C 3
H38H H 0.306700 0.467464 0.237085 0.071 Uiso 0.1581 1 calc R U P C 3
H38I H 0.267536 0.503121 0.204503 0.071 Uiso 0.1581 1 calc R U P C 3
C39B C 0.2685(8) 0.3525(12) 0.1760(12) 0.0476(9) Uani 0.1581 1 d D U P C 3
H39G H 0.244465 0.369623 0.185765 0.071 Uiso 0.1581 1 calc R U P C 3
H39H H 0.283791 0.323005 0.204898 0.071 Uiso 0.1581 1 calc R U P C 3
H39I H 0.262584 0.319619 0.144841 0.071 Uiso 0.1581 1 calc R U P C 3
C40B C 0.3260(7) 0.3970(18) 0.1412(10) 0.0472(9) Uani 0.1581 1 d D U P C 3
H40G H 0.316790 0.368409 0.108732 0.071 Uiso 0.1581 1 calc R U P C 3
H40H H 0.342601 0.363329 0.166303 0.071 Uiso 0.1581 1 calc R U P C 3
H40I H 0.340737 0.442276 0.133859 0.071 Uiso 0.1581 1 calc R U P C 3
C41B C 0.3266(6) 0.6162(10) 0.0649(10) 0.0390(7) Uani 0.1581 1 d D U P D 3
C42B C 0.2962(6) 0.6667(16) 0.0333(10) 0.0392(9) Uani 0.1581 1 d D U P D 3
H42G H 0.307466 0.716960 0.027491 0.059 Uiso 0.1581 1 calc R U P D 3
H42H H 0.275140 0.674045 0.052300 0.059 Uiso 0.1581 1 calc R U P D 3
H42I H 0.286271 0.641932 -0.000406 0.059 Uiso 0.1581 1 calc R U P D 3
C43B C 0.3434(6) 0.6544(14) 0.1179(9) 0.0390(9) Uani 0.1581 1 d D U P D 3
H43G H 0.357465 0.701377 0.112061 0.059 Uiso 0.1581 1 calc R U P D 3
H43H H 0.360997 0.618239 0.139569 0.059 Uiso 0.1581 1 calc R U P D 3
H43I H 0.322324 0.667834 0.135815 0.059 Uiso 0.1581 1 calc R U P D 3
C44B C 0.3593(7) 0.5892(17) 0.0382(11) 0.0389(9) Uani 0.1581 1 d D U P D 3
H44G H 0.348378 0.569401 0.003282 0.058 Uiso 0.1581 1 calc R U P D 3
H44H H 0.373979 0.548147 0.059113 0.058 Uiso 0.1581 1 calc R U P D 3
H44I H 0.376421 0.632882 0.035261 0.058 Uiso 0.1581 1 calc R U P D 3
C45B C 0.2354(4) 0.4702(9) -0.0279(5) 0.0308(6) Uani 0.1581 1 d D U P C 3
C46B C 0.2016(7) 0.4117(19) -0.0369(11) 0.0307(7) Uani 0.1581 1 d D U P C 3
H46G H 0.201964 0.382001 -0.068804 0.046 Uiso 0.1581 1 calc R U P C 3
H46H H 0.177085 0.439650 -0.040542 0.046 Uiso 0.1581 1 calc R U P C 3
H46J H 0.204288 0.376329 -0.007002 0.046 Uiso 0.1581 1 calc R U P C 3
C47B C 0.2730(4) 0.4263(10) -0.0229(6) 0.0311(7) Uani 0.1581 1 d D U P C 3
H47G H 0.273842 0.399963 -0.055989 0.047 Uiso 0.1581 1 calc R U P C 3
H47H H 0.274933 0.388011 0.005150 0.047 Uiso 0.1581 1 calc R U P C 3
H47I H 0.294656 0.462622 -0.014799 0.047 Uiso 0.1581 1 calc R U P C 3
C48B C 0.2311(5) 0.5300(9) -0.0718(6) 0.0317(9) Uani 0.1581 1 d D U P C 3
H48G H 0.227240 0.503464 -0.105612 0.048 Uiso 0.1581 1 calc R U P C 3
H48H H 0.254425 0.561807 -0.067408 0.048 Uiso 0.1581 1 calc R U P C 3
H48I H 0.208765 0.563124 -0.070486 0.048 Uiso 0.1581 1 calc R U P C 3
Si5 Si 0.14578(4) 0.76465(8) 0.05885(6) 0.0265(2) Uani 0.7246(15) 1 d D U P F 1
O18 O 0.11317(7) 0.71437(14) 0.02049(9) 0.0299(3) Uani 0.7246(15) 1 d D U P F 1
O19 O 0.16553(7) 0.82041(15) 0.02114(10) 0.0293(3) Uani 0.7246(15) 1 d D U P F
1
O20 O 0.12342(9) 0.81293(17) 0.09697(11) 0.0283(3) Uani 0.7246(15) 1 d D U P F
1
C49 C 0.11480(15) 0.6669(3) -0.02425(17) 0.0330(4) Uani 0.7246(15) 1 d D U P F
1
C50 C 0.14902(12) 0.6083(2) -0.01305(18) 0.0373(6) Uani 0.7246(15) 1 d D U P F
1
H50A H 0.146442 0.570804 -0.041683 0.056 Uiso 0.7246(15) 1 calc R U P F 1
H50B H 0.148641 0.581149 0.019825 0.056 Uiso 0.7246(15) 1 calc R U P F 1
H50C H 0.173451 0.636311 -0.010269 0.056 Uiso 0.7246(15) 1 calc R U P F 1
C51 C 0.07763(11) 0.6187(2) -0.03215(16) 0.0386(6) Uani 0.7246(15) 1 d D U P F
1
H51A H 0.055225 0.653221 -0.038818 0.058 Uiso 0.7246(15) 1 calc R U P F 1
H51B H 0.077173 0.588097 -0.000623 0.058 Uiso 0.7246(15) 1 calc R U P F 1
H51C H 0.076766 0.583918 -0.062048 0.058 Uiso 0.7246(15) 1 calc R U P F 1
C52 C 0.11367(12) 0.7182(2) -0.07130(15) 0.0384(5) Uani 0.7246(15) 1 d D U P F
1
H52A H 0.114006 0.686059 -0.102184 0.058 Uiso 0.7246(15) 1 calc R U P F 1
H52B H 0.136194 0.752399 -0.065331 0.058 Uiso 0.7246(15) 1 calc R U P F 1
H52C H 0.090064 0.749337 -0.076967 0.058 Uiso 0.7246(15) 1 calc R U P F 1
C53 C 0.19923(12) 0.8689(2) 0.03530(15) 0.0314(4) Uani 0.7246(15) 1 d D U P F 1
C54 C 0.23470(11) 0.8199(2) 0.03425(16) 0.0356(5) Uani 0.7246(15) 1 d D U P F 1
H54A H 0.232179 0.794904 0.000025 0.053 Uiso 0.7246(15) 1 calc R U P F 1
H54B H 0.237138 0.780316 0.061587 0.053 Uiso 0.7246(15) 1 calc R U P F 1
H54C H 0.257687 0.852909 0.040467 0.053 Uiso 0.7246(15) 1 calc R U P F 1
C55 C 0.20098(11) 0.9058(2) 0.08854(14) 0.0333(6) Uani 0.7246(15) 1 d D U P F 1
H55A H 0.223720 0.939335 0.096716 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H55B H 0.202692 0.865299 0.115171 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H55C H 0.177658 0.936680 0.088115 0.050 Uiso 0.7246(15) 1 calc R U P F 1
C56 C 0.19496(13) 0.9311(2) -0.00706(16) 0.0367(6) Uani 0.7246(15) 1 d D U P F
1
H56A H 0.193599 0.906600 -0.041251 0.055 Uiso 0.7246(15) 1 calc R U P F 1
H56B H 0.217244 0.965968 0.000032 0.055 Uiso 0.7246(15) 1 calc R U P F 1
H56C H 0.171311 0.960751 -0.007118 0.055 Uiso 0.7246(15) 1 calc R U P F 1
C57 C 0.08840(11) 0.8575(2) 0.08512(15) 0.0301(4) Uani 0.7246(15) 1 d D U P F 1
C58 C 0.08418(14) 0.8961(3) 0.03139(15) 0.0319(6) Uani 0.7246(15) 1 d D U P F 1
H58A H 0.082065 0.856208 0.004271 0.048 Uiso 0.7246(15) 1 calc R U P F 1
H58B H 0.106838 0.928404 0.030553 0.048 Uiso 0.7246(15) 1 calc R U P F 1
H58C H 0.060940 0.928357 0.024971 0.048 Uiso 0.7246(15) 1 calc R U P F 1
C59 C 0.05442(11) 0.8050(2) 0.08733(15) 0.0332(6) Uani 0.7246(15) 1 d D U P F 1
H59A H 0.030607 0.835487 0.081287 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H59B H 0.057967 0.780436 0.121823 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H59C H 0.052734 0.765007 0.060323 0.050 Uiso 0.7246(15) 1 calc R U P F 1
C60 C 0.09232(11) 0.9196(2) 0.12703(15) 0.0332(5) Uani 0.7246(15) 1 d D U P F 1
H60A H 0.113805 0.953993 0.123937 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H60B H 0.097278 0.895244 0.161624 0.050 Uiso 0.7246(15) 1 calc R U P F 1
H60C H 0.068390 0.949665 0.122562 0.050 Uiso 0.7246(15) 1 calc R U P F 1
Si5A Si 0.15625(11) 0.7729(2) 0.05439(17) 0.0285(3) Uani 0.2754(15) 1 d D U P F
2
O18A O 0.13754(18) 0.7369(3) -0.0026(2) 0.0303(3) Uani 0.2754(15) 1 d D U P F 2
O19A O 0.1786(2) 0.8503(4) 0.0404(3) 0.0298(3) Uani 0.2754(15) 1 d D U P F 2
O20A O 0.1235(3) 0.8003(5) 0.0858(3) 0.0286(3) Uani 0.2754(15) 1 d D U P F 2
C49A C 0.1194(3) 0.6621(7) -0.0161(4) 0.0329(4) Uani 0.2754(15) 1 d D U P F 2
C50A C 0.0967(3) 0.6373(6) 0.0246(4) 0.0339(6) Uani 0.2754(15) 1 d D U P F 2
H50D H 0.079165 0.678940 0.030193 0.051 Uiso 0.2754(15) 1 calc R U P F 2
H50E H 0.114515 0.625973 0.057502 0.051 Uiso 0.2754(15) 1 calc R U P F 2
H50F H 0.081764 0.590792 0.012459 0.051 Uiso 0.2754(15) 1 calc R U P F 2
C51A C 0.0940(3) 0.6733(6) -0.0696(4) 0.0364(7) Uani 0.2754(15) 1 d D U P F 2
H51D H 0.110185 0.684094 -0.095295 0.055 Uiso 0.2754(15) 1 calc R U P F 2
H51E H 0.076467 0.716870 -0.068326 0.055 Uiso 0.2754(15) 1 calc R U P F 2
H51F H 0.078974 0.626209 -0.079601 0.055 Uiso 0.2754(15) 1 calc R U P F 2
C52A C 0.1553(3) 0.6268(7) -0.0246(5) 0.0350(7) Uani 0.2754(15) 1 d D U P F 2
H52D H 0.149953 0.593781 -0.055665 0.052 Uiso 0.2754(15) 1 calc R U P F 2
H52E H 0.166543 0.595571 0.005971 0.052 Uiso 0.2754(15) 1 calc R U P F 2
H52F H 0.173559 0.667516 -0.029663 0.052 Uiso 0.2754(15) 1 calc R U P F 2
C53A C 0.2141(3) 0.8595(5) 0.0211(4) 0.0315(4) Uani 0.2754(15) 1 d D U P F 2
C54A C 0.2484(3) 0.8481(6) 0.0658(4) 0.0336(7) Uani 0.2754(15) 1 d D U P F 2
H54D H 0.249769 0.793824 0.076853 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H54E H 0.245410 0.881081 0.095361 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H54F H 0.272245 0.862132 0.054087 0.050 Uiso 0.2754(15) 1 calc R U P F 2
C55A C 0.2159(3) 0.8039(5) -0.0229(4) 0.0344(8) Uani 0.2754(15) 1 d D U P F 2
H55D H 0.193229 0.811079 -0.050743 0.052 Uiso 0.2754(15) 1 calc R U P F 2
H55E H 0.216412 0.750694 -0.009800 0.052 Uiso 0.2754(15) 1 calc R U P F 2
H55F H 0.239346 0.813769 -0.036751 0.052 Uiso 0.2754(15) 1 calc R U P F 2
C56A C 0.2139(3) 0.9435(5) 0.0015(4) 0.0335(7) Uani 0.2754(15) 1 d D U P F 2
H56D H 0.239068 0.955798 -0.006902 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H56E H 0.208675 0.978651 0.028739 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H56F H 0.193789 0.949398 -0.029949 0.050 Uiso 0.2754(15) 1 calc R U P F 2
C57A C 0.0977(3) 0.8674(6) 0.0773(4) 0.0302(4) Uani 0.2754(15) 1 d D U P F 2
C58A C 0.0888(4) 0.8890(8) 0.0190(4) 0.0308(7) Uani 0.2754(15) 1 d D U P F 2
H58D H 0.077285 0.844436 -0.001545 0.046 Uiso 0.2754(15) 1 calc R U P F 2
H58E H 0.112667 0.903879 0.007861 0.046 Uiso 0.2754(15) 1 calc R U P F 2
H58F H 0.070606 0.932438 0.013536 0.046 Uiso 0.2754(15) 1 calc R U P F 2
C59A C 0.0622(3) 0.8422(6) 0.0952(4) 0.0323(6) Uani 0.2754(15) 1 d D U P F 2
H59D H 0.048123 0.805009 0.070234 0.048 Uiso 0.2754(15) 1 calc R U P F 2
H59E H 0.045814 0.887213 0.097679 0.048 Uiso 0.2754(15) 1 calc R U P F 2
H59F H 0.069330 0.817720 0.129681 0.048 Uiso 0.2754(15) 1 calc R U P F 2
C60A C 0.1184(3) 0.9330(5) 0.1110(4) 0.0333(7) Uani 0.2754(15) 1 d D U P F 2
H60D H 0.143845 0.941454 0.102177 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H60E H 0.121609 0.919076 0.148027 0.050 Uiso 0.2754(15) 1 calc R U P F 2
H60F H 0.103149 0.980541 0.104388 0.050 Uiso 0.2754(15) 1 calc R U P F 2
C61 C 0.17310(8) 0.77253(17) 0.28709(11) 0.0377(7) Uani 1 1 d . . . . .
O39 O 0.53253(4) 0.57684(9) 0.50524(6) 0.0215(3) Uani 1 1 d . . . . .
C62 C 0.16859(10) 0.81668(19) 0.23575(13) 0.0510(8) Uani 1 1 d . . . . .
H62A H 0.156245 0.783285 0.206952 0.077 Uiso 1 1 calc R U . . .
H62B H 0.194051 0.832592 0.229980 0.077 Uiso 1 1 calc R U . . .
H62C H 0.152586 0.862593 0.237268 0.077 Uiso 1 1 calc R U . . .
C63 C 0.13435(9) 0.7427(2) 0.29537(14) 0.0541(9) Uani 1 1 d . . . . .
H63A H 0.117600 0.786521 0.299425 0.081 Uiso 1 1 calc R U . . .
H63B H 0.138102 0.710584 0.326929 0.081 Uiso 1 1 calc R U . . .
H63C H 0.122339 0.711693 0.265092 0.081 Uiso 1 1 calc R U . . .
C64 C 0.19241(10) 0.8218(2) 0.33312(13) 0.0550(9) Uani 1 1 d . . . . .
H64A H 0.217707 0.838930 0.327449 0.083 Uiso 1 1 calc R U . . .
H64B H 0.195680 0.791140 0.365303 0.083 Uiso 1 1 calc R U . . .
H64C H 0.176294 0.866989 0.336256 0.083 Uiso 1 1 calc R U . . .
C65 C 0.29299(8) 0.79830(16) 0.25211(13) 0.0390(7) Uani 1 1 d . . . . .
C66 C 0.27826(9) 0.82882(18) 0.19728(13) 0.0466(7) Uani 1 1 d . . . . .
H66A H 0.299669 0.851912 0.183730 0.070 Uiso 1 1 calc R U . . .
H66B H 0.258416 0.868099 0.198227 0.070 Uiso 1 1 calc R U . . .
H66C H 0.267185 0.786159 0.174468 0.070 Uiso 1 1 calc R U . . .
C67 C 0.31036(10) 0.8632(2) 0.28862(15) 0.0606(10) Uani 1 1 d . . . . .
H67A H 0.332768 0.884732 0.276610 0.091 Uiso 1 1 calc R U . . .
H67B H 0.318438 0.842760 0.324123 0.091 Uiso 1 1 calc R U . . .
H67C H 0.291055 0.903875 0.288643 0.091 Uiso 1 1 calc R U . . .
C68 C 0.32229(9) 0.7341(2) 0.25093(16) 0.0591(10) Uani 1 1 d . . . . .
H68A H 0.310186 0.692095 0.228256 0.089 Uiso 1 1 calc R U . . .
H68B H 0.331266 0.714190 0.286410 0.089 Uiso 1 1 calc R U . . .
H68C H 0.344258 0.754541 0.237356 0.089 Uiso 1 1 calc R U . . .
C69 C 0.26923(7) 0.59611(15) 0.34627(10) 0.0305(6) Uani 1 1 d . . . . .
C70 C 0.23566(9) 0.5605(2) 0.36645(12) 0.0496(8) Uani 1 1 d . . . . .
H70A H 0.215040 0.598819 0.364707 0.074 Uiso 1 1 calc R U . . .
H70B H 0.244370 0.543925 0.402781 0.074 Uiso 1 1 calc R U . . .
H70C H 0.225922 0.515625 0.344880 0.074 Uiso 1 1 calc R U . . .
C71 C 0.30080(8) 0.53608(18) 0.34750(12) 0.0418(7) Uani 1 1 d . . . . .
H71A H 0.290660 0.492243 0.325182 0.063 Uiso 1 1 calc R U . . .
H71B H 0.309608 0.518018 0.383469 0.063 Uiso 1 1 calc R U . . .
H71C H 0.322489 0.559261 0.334643 0.063 Uiso 1 1 calc R U . . .
C72 C 0.28452(10) 0.66688(19) 0.37807(12) 0.0513(8) Uani 1 1 d . . . . .
H72A H 0.306123 0.688834 0.364379 0.077 Uiso 1 1 calc R U . . .
H72B H 0.293355 0.652002 0.414712 0.077 Uiso 1 1 calc R U . . .
H72C H 0.263953 0.705498 0.375658 0.077 Uiso 1 1 calc R U . . .
C73 C 0.60008(7) 0.40737(13) 0.49305(9) 0.0232(5) Uani 1 1 d . . . . .
C74 C 0.61668(8) 0.46484(15) 0.53570(10) 0.0316(6) Uani 1 1 d . . . . .
H74A H 0.639959 0.488546 0.527413 0.047 Uiso 1 1 calc R U . . .
H74B H 0.623237 0.437859 0.569310 0.047 Uiso 1 1 calc R U . . .
H74C H 0.597550 0.505135 0.537839 0.047 Uiso 1 1 calc R U . . .
C75 C 0.56431(7) 0.36976(15) 0.50597(10) 0.0286(5) Uani 1 1 d . . . . .
H75A H 0.544884 0.409535 0.507911 0.043 Uiso 1 1 calc R U . . .
H75B H 0.571033 0.343141 0.539696 0.043 Uiso 1 1 calc R U . . .
H75C H 0.553902 0.332305 0.478642 0.043 Uiso 1 1 calc R U . . .
C76 C 0.63004(8) 0.34702(16) 0.48553(11) 0.0360(6) Uani 1 1 d . . . . .
H76A H 0.618563 0.310684 0.458023 0.054 Uiso 1 1 calc R U . . .
H76B H 0.638629 0.318808 0.518321 0.054 Uiso 1 1 calc R U . . .
H76C H 0.652164 0.372831 0.475401 0.054 Uiso 1 1 calc R U . . .
C77 C 0.58725(7) 0.47016(14) 0.31499(9) 0.0255(5) Uani 1 1 d . . . . .
C81 C 0.67826(7) 0.58173(17) 0.42908(11) 0.0336(6) Uani 1 1 d D . . . .
C78 C 0.54638(16) 0.4459(5) 0.2869(3) 0.0481(18) Uani 0.665(9) 1 d D U P G 1
H78A H 0.531057 0.492228 0.275476 0.072 Uiso 0.665(9) 1 calc R U P G 1
H78B H 0.533925 0.416220 0.311058 0.072 Uiso 0.665(9) 1 calc R U P G 1
H78C H 0.548223 0.413961 0.256476 0.072 Uiso 0.665(9) 1 calc R U P G 1
C79 C 0.6090(2) 0.3954(4) 0.3349(2) 0.0438(15) Uani 0.665(9) 1 d D U P G 1
H79A H 0.610718 0.361850 0.305172 0.066 Uiso 0.665(9) 1 calc R U P G 1
H79B H 0.595106 0.368449 0.358662 0.066 Uiso 0.665(9) 1 calc R U P G 1
H79C H 0.635038 0.408488 0.353590 0.066 Uiso 0.665(9) 1 calc R U P G 1
C80 C 0.6081(2) 0.5135(4) 0.2794(3) 0.0435(16) Uani 0.665(9) 1 d D U P G 1
H80A H 0.608664 0.482351 0.248172 0.065 Uiso 0.665(9) 1 calc R U P G 1
H80B H 0.634523 0.524180 0.297591 0.065 Uiso 0.665(9) 1 calc R U P G 1
H80C H 0.594716 0.562390 0.269133 0.065 Uiso 0.665(9) 1 calc R U P G 1
C82 C 0.6903(7) 0.6108(17) 0.4846(5) 0.063(3) Uani 0.665(9) 1 d D U P G 1
H82A H 0.709798 0.651411 0.485705 0.095 Uiso 0.665(9) 1 calc R U P G 1
H82B H 0.701177 0.567921 0.507336 0.095 Uiso 0.665(9) 1 calc R U P G 1
H82C H 0.667806 0.631802 0.496568 0.095 Uiso 0.665(9) 1 calc R U P G 1
C83 C 0.6625(9) 0.6474(14) 0.3926(8) 0.045(3) Uani 0.665(9) 1 d D U P G 1
H83A H 0.683147 0.684506 0.390828 0.068 Uiso 0.665(9) 1 calc R U P G 1
H83B H 0.641649 0.673362 0.405746 0.068 Uiso 0.665(9) 1 calc R U P G 1
H83C H 0.652478 0.626669 0.357588 0.068 Uiso 0.665(9) 1 calc R U P G 1
C84 C 0.7113(5) 0.5421(17) 0.4094(8) 0.059(3) Uani 0.665(9) 1 d D U P G 1
H84A H 0.702991 0.529078 0.372375 0.088 Uiso 0.665(9) 1 calc R U P G 1
H84B H 0.718525 0.494746 0.429594 0.088 Uiso 0.665(9) 1 calc R U P G 1
H84C H 0.733485 0.577066 0.413728 0.088 Uiso 0.665(9) 1 calc R U P G 1
C78A C 0.5524(4) 0.4260(10) 0.3055(5) 0.047(2) Uani 0.335(9) 1 d D U P G 2
H78D H 0.530263 0.460956 0.297590 0.057 Uiso 0.335(9) 1 calc R U P G 2
H78E H 0.550792 0.395281 0.336548 0.057 Uiso 0.335(9) 1 calc R U P G 2
H78F H 0.552413 0.391343 0.275685 0.057 Uiso 0.335(9) 1 calc R U P G 2
C79A C 0.6238(4) 0.4203(8) 0.3286(5) 0.0432(17) Uani 0.335(9) 1 d D U P G 2
H79D H 0.624183 0.382707 0.300611 0.065 Uiso 0.335(9) 1 calc R U P G 2
H79E H 0.623794 0.392791 0.361525 0.065 Uiso 0.335(9) 1 calc R U P G 2
H79F H 0.646605 0.453496 0.332497 0.065 Uiso 0.335(9) 1 calc R U P G 2
C80A C 0.5912(4) 0.5220(8) 0.2675(6) 0.0441(18) Uani 0.335(9) 1 d D U P G 2
H80D H 0.593803 0.489175 0.237754 0.066 Uiso 0.335(9) 1 calc R U P G 2
H80E H 0.614127 0.554827 0.276898 0.066 Uiso 0.335(9) 1 calc R U P G 2
H80F H 0.568251 0.554600 0.258064 0.066 Uiso 0.335(9) 1 calc R U P G 2
C82A C 0.6839(15) 0.619(4) 0.4827(11) 0.063(3) Uani 0.335(9) 1 d D U P G 2
H82D H 0.705073 0.656206 0.486530 0.095 Uiso 0.335(9) 1 calc R U P G 2
H82E H 0.690204 0.578625 0.509639 0.095 Uiso 0.335(9) 1 calc R U P G 2
H82F H 0.660153 0.645165 0.486770 0.095 Uiso 0.335(9) 1 calc R U P G 2
C83A C 0.6649(19) 0.642(3) 0.3871(17) 0.045(3) Uani 0.335(9) 1 d D U P G 2
H83D H 0.660920 0.617045 0.352609 0.067 Uiso 0.335(9) 1 calc R U P G 2
H83E H 0.684604 0.682183 0.389010 0.067 Uiso 0.335(9) 1 calc R U P G 2
H83F H 0.640687 0.664852 0.392438 0.067 Uiso 0.335(9) 1 calc R U P G 2
C84A C 0.7150(10) 0.543(3) 0.4199(18) 0.059(3) Uani 0.335(9) 1 d D U P G 2
H84D H 0.708860 0.509018 0.389083 0.088 Uiso 0.335(9) 1 calc R U P G 2
H84E H 0.726068 0.511512 0.450546 0.088 Uiso 0.335(9) 1 calc R U P G 2
H84F H 0.733591 0.582049 0.414056 0.088 Uiso 0.335(9) 1 calc R U P G 2
C85 C 0.54433(7) 0.78468(14) 0.32864(9) 0.0247(5) Uani 1 1 d . . . . .
C86 C 0.55744(8) 0.70786(16) 0.31005(11) 0.0350(6) Uani 1 1 d . . . . .
H86A H 0.538870 0.690405 0.279301 0.053 Uiso 1 1 calc R U . . .
H86B H 0.559074 0.669426 0.338027 0.053 Uiso 1 1 calc R U . . .
H86C H 0.582857 0.714111 0.300818 0.053 Uiso 1 1 calc R U . . .
C87 C 0.57087(8) 0.81176(18) 0.37809(10) 0.0367(6) Uani 1 1 d . . . . .
H87A H 0.596986 0.818612 0.371307 0.055 Uiso 1 1 calc R U . . .
H87B H 0.571325 0.773088 0.405687 0.055 Uiso 1 1 calc R U . . .
H87C H 0.561496 0.861100 0.389287 0.055 Uiso 1 1 calc R U . . .
C88 C 0.54184(8) 0.84602(17) 0.28614(11) 0.0366(6) Uani 1 1 d . . . . .
H88A H 0.567432 0.854044 0.277841 0.055 Uiso 1 1 calc R U . . .
H88B H 0.532567 0.894674 0.298532 0.055 Uiso 1 1 calc R U . . .
H88C H 0.523903 0.828791 0.254701 0.055 Uiso 1 1 calc R U . . .
C89 C 0.43800(7) 0.63135(14) 0.28656(9) 0.0248(5) Uani 1 1 d . . . . .
C90 C 0.43356(8) 0.70549(16) 0.25445(10) 0.0326(6) Uani 1 1 d . . . . .
H90A H 0.458013 0.717624 0.243825 0.049 Uiso 1 1 calc R U . . .
H90B H 0.426487 0.748038 0.275568 0.049 Uiso 1 1 calc R U . . .
H90C H 0.413335 0.698527 0.223280 0.049 Uiso 1 1 calc R U . . .
C91 C 0.44833(8) 0.56399(17) 0.25431(11) 0.0368(6) Uani 1 1 d . . . . .
H91A H 0.427677 0.556262 0.223723 0.055 Uiso 1 1 calc R U . . .
H91B H 0.451438 0.516943 0.275688 0.055 Uiso 1 1 calc R U . . .
H91C H 0.472512 0.575371 0.242747 0.055 Uiso 1 1 calc R U . . .
C92 C 0.40148(7) 0.61357(15) 0.30696(11) 0.0308(6) Uani 1 1 d . . . . .
H92A H 0.380075 0.605201 0.277408 0.046 Uiso 1 1 calc R U . . .
H92B H 0.395399 0.657178 0.327967 0.046 Uiso 1 1 calc R U . . .
H92C H 0.405417 0.566867 0.328643 0.046 Uiso 1 1 calc R U . . .
C93 C 0.44101(7) 0.83070(14) 0.40076(9) 0.0258(5) Uani 1 1 d . . . . .
C94 C 0.47580(8) 0.85288(16) 0.44206(10) 0.0354(6) Uani 1 1 d . . . . .
H94A H 0.498590 0.856731 0.425967 0.053 Uiso 1 1 calc R U . . .
H94B H 0.480191 0.813338 0.469510 0.053 Uiso 1 1 calc R U . . .
H94C H 0.471087 0.902888 0.457372 0.053 Uiso 1 1 calc R U . . .
C95 C 0.40477(8) 0.82672(16) 0.42423(11) 0.0381(7) Uani 1 1 d . . . . .
H95A H 0.383221 0.807389 0.397886 0.057 Uiso 1 1 calc R U . . .
H95B H 0.398580 0.878481 0.435518 0.057 Uiso 1 1 calc R U . . .
H95C H 0.409220 0.791722 0.454373 0.057 Uiso 1 1 calc R U . . .
C96 C 0.43516(8) 0.88751(15) 0.35506(10) 0.0336(6) Uani 1 1 d . . . . .
H96A H 0.457976 0.887114 0.338881 0.050 Uiso 1 1 calc R U . . .
H96B H 0.431297 0.939667 0.367840 0.050 Uiso 1 1 calc R U . . .
H96C H 0.412452 0.872211 0.329131 0.050 Uiso 1 1 calc R U . . .
C97 C 0.61038(7) 0.89587(14) 0.55484(10) 0.0268(5) Uani 1 1 d . . . . .
C98 C 0.63351(8) 0.86248(17) 0.51660(12) 0.0378(6) Uani 1 1 d . . . . .
H98A H 0.617862 0.824053 0.494290 0.057 Uiso 1 1 calc R U . . .
H98B H 0.656896 0.837744 0.536040 0.057 Uiso 1 1 calc R U . . .
H98C H 0.640668 0.904105 0.494814 0.057 Uiso 1 1 calc R U . . .
C99 C 0.57399(8) 0.93539(16) 0.52582(11) 0.0347(6) Uani 1 1 d . . . . .
H99A H 0.581066 0.978822 0.505445 0.052 Uiso 1 1 calc R U . . .
H99B H 0.558984 0.954571 0.551082 0.052 Uiso 1 1 calc R U . . .
H99C H 0.558472 0.898212 0.502257 0.052 Uiso 1 1 calc R U . . .
C100 C 0.63499(8) 0.95155(15) 0.59279(12) 0.0376(6) Uani 1 1 d . . . . .
H10G H 0.642933 0.995138 0.573284 0.056 Uiso 1 1 calc R U . . .
H10H H 0.657920 0.924463 0.611495 0.056 Uiso 1 1 calc R U . . .
H10I H 0.619936 0.970830 0.617953 0.056 Uiso 1 1 calc R U . . .
C101 C 0.50635(7) 0.81344(17) 0.61519(10) 0.0339(5) Uani 1 1 d . U . . .
C102 C 0.53098(18) 0.8592(5) 0.6572(3) 0.0338(9) Uani 0.682(17) 1 d D U P H 1
H10J H 0.541032 0.904713 0.641937 0.051 Uiso 0.682(17) 1 calc R U P H 1
H10K H 0.552530 0.827128 0.674748 0.051 Uiso 0.682(17) 1 calc R U P H 1
H10L H 0.515594 0.875795 0.682737 0.051 Uiso 0.682(17) 1 calc R U P H 1
C103 C 0.47017(17) 0.8546(5) 0.5899(2) 0.0367(8) Uani 0.682(17) 1 d D U P H 1
H10M H 0.476860 0.900783 0.571791 0.055 Uiso 0.682(17) 1 calc R U P H 1
H10N H 0.455641 0.869755 0.616687 0.055 Uiso 0.682(17) 1 calc R U P H 1
H10O H 0.454347 0.819996 0.564615 0.055 Uiso 0.682(17) 1 calc R U P H 1
C104 C 0.49452(18) 0.7342(4) 0.6390(2) 0.0354(8) Uani 0.682(17) 1 d D U P H 1
H10P H 0.478644 0.703568 0.611208 0.053 Uiso 0.682(17) 1 calc R U P H 1
H10Q H 0.479800 0.745143 0.666335 0.053 Uiso 0.682(17) 1 calc R U P H 1
H10R H 0.517834 0.705031 0.653939 0.053 Uiso 0.682(17) 1 calc R U P H 1
C202 C 0.5377(4) 0.8625(10) 0.6548(7) 0.0334(10) Uani 0.318(17) 1 d D U P H 2
H20G H 0.546495 0.906094 0.636110 0.050 Uiso 0.318(17) 1 calc R U P H 2
H20H H 0.559720 0.829327 0.669038 0.050 Uiso 0.318(17) 1 calc R U P H 2
H20I H 0.526056 0.882082 0.683414 0.050 Uiso 0.318(17) 1 calc R U P H 2
C203 C 0.4775(4) 0.8815(10) 0.5883(4) 0.0358(9) Uani 0.318(17) 1 d D U P H 2
H20J H 0.492577 0.923164 0.576527 0.054 Uiso 0.318(17) 1 calc R U P H 2
H20K H 0.463056 0.901913 0.613790 0.054 Uiso 0.318(17) 1 calc R U P H 2
H20L H 0.459433 0.860395 0.558186 0.054 Uiso 0.318(17) 1 calc R U P H 2
C204 C 0.4882(4) 0.7553(9) 0.6375(5) 0.0352(9) Uani 0.318(17) 1 d D U P H 2
H20M H 0.507168 0.715932 0.652243 0.053 Uiso 0.318(17) 1 calc R U P H 2
H20N H 0.468243 0.731678 0.610706 0.053 Uiso 0.318(17) 1 calc R U P H 2
H20O H 0.476335 0.776993 0.665268 0.053 Uiso 0.318(17) 1 calc R U P H 2
C105 C 0.61877(7) 0.67738(14) 0.64950(9) 0.0256(5) Uani 1 1 d . . . . .
C106 C 0.61202(8) 0.59813(15) 0.67132(11) 0.0347(6) Uani 1 1 d . . . . .
H10S H 0.602897 0.562343 0.642407 0.052 Uiso 1 1 calc R U . . .
H10T H 0.592598 0.602211 0.693375 0.052 Uiso 1 1 calc R U . . .
H10U H 0.636224 0.578728 0.692234 0.052 Uiso 1 1 calc R U . . .
C107 C 0.64693(7) 0.67087(16) 0.61217(11) 0.0356(6) Uani 1 1 d . . . . .
H10V H 0.636040 0.636827 0.582968 0.053 Uiso 1 1 calc R U . . .
H10W H 0.671403 0.649313 0.630846 0.053 Uiso 1 1 calc R U . . .
H10X H 0.651451 0.722282 0.598715 0.053 Uiso 1 1 calc R U . . .
C108 C 0.63325(9) 0.73443(17) 0.69334(11) 0.0410(7) Uani 1 1 d . . . . .
H10Y H 0.635761 0.785799 0.678467 0.062 Uiso 1 1 calc R U . . .
H10Z H 0.658441 0.717433 0.712770 0.062 Uiso 1 1 calc R U . . .
H11G H 0.614884 0.736805 0.717035 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cs1 O26 2.9276(18) . ?
Cs1 O25 2.9475(18) . ?
Cs1 O2 3.1903(17) . ?
Cs1 O22 3.3106(18) . ?
Cs1 O4 3.4787(18) . ?
Cs1 O24 3.6439(17) . ?
Cs1 O21 3.6584(19) . ?
Cs1 C70 3.725(3) . ?
Cs1 Si1 3.7383(7) . ?
Cs1 Si6 3.7800(7) . ?
Cs1 O1 3.797(2) . ?
Cs1 C3A 3.852(7) . ?
Cs2 O26 2.9064(18) . ?
Cs2 O25 2.9106(17) . ?
Cs2 O14 3.2362(19) . ?
Cs2 O11 3.2396(17) . ?
Cs2 O16 3.3520(17) . ?
Cs2 O12 3.6804(17) . ?
Cs2 C35 3.708(3) . ?
Cs2 C46B 3.67(3) . ?
Cs2 Si4 3.7545(7) . ?
Cs2 O9 3.7641(18) . ?
Cs2 C39A 3.843(19) . ?
Cs2 Si3 3.7995(6) . ?
Cs3 O39 2.8940(15) . ?
Cs3 O39 3.1233(16) 3_666 ?
Cs3 O29 3.2765(15) 3_666 ?
Cs3 O32 3.3342(15) 3_666 ?
Cs3 O27 3.3729(17) 3_666 ?
Cs3 O33 3.6522(17) 3_666 ?
Cs3 Ti3 3.6784(4) 3_666 ?
Cs3 C78A 3.762(14) 3_666 ?
Cs3 C75 3.815(2) 3_666 ?
Cs3 Si7 3.8640(6) 3_666 ?
Cs3 Si8 4.0411(6) 3_666 ?
Cs3 Ti3 4.4456(4) . ?
O3 C5A 1.428(17) . ?
O3 C5 1.465(16) . ?
O3 Si1 1.6221(18) . ?
Ti1 O25 1.6703(17) . ?
Ti1 O5 1.8479(16) . ?
Ti1 O1 1.8627(17) . ?
Ti1 O9 1.8646(17) . ?
Ti2 O26 1.6704(17) . ?
Ti2 O17 1.8404(18) . ?
Ti2 O21 1.8612(17) . ?
Ti2 O13 1.8646(17) . ?
Ti3 O39 1.6669(15) . ?
Ti3 O27 1.8585(16) . ?
Ti3 O35 1.8612(16) . ?
Ti3 O31 1.8695(15) . ?
Si1 O1 1.5957(17) . ?
Si1 O4 1.6278(17) . ?
Si1 O2 1.6302(18) . ?
Si2 O8A 1.553(16) . ?
Si2 O5 1.6005(16) . ?
Si2 O7 1.6220(17) . ?
Si2 O6 1.6245(18) . ?
Si2 O8 1.642(2) . ?
Si3 O9 1.5957(17) . ?
Si3 O10 1.6187(17) . ?
Si3 O12 1.6256(17) . ?
Si3 O11 1.6349(17) . ?
Si4 O13 1.5974(17) . ?
Si4 O16 1.6244(18) . ?
Si4 O15 1.6251(17) . ?
Si4 O14 1.629(2) . ?
O4 C9A 1.44(2) . ?
O4 C9 1.461(19) . ?
Si6 O21 1.5950(17) . ?
Si6 O23 1.6228(18) . ?
Si6 O24 1.6276(17) . ?
Si6 O22 1.6277(18) . ?
Si7 O31 1.6003(16) . ?
Si7 O34 1.6231(16) . ?
Si7 O33 1.6267(16) . ?
Si7 O32 1.6338(16) . ?
Si8 O27 1.5990(16) . ?
Si8 O30 1.6263(16) . ?
Si8 O28 1.6277(16) . ?
Si8 O29 1.6386(17) . ?
Si9 O35 1.6041(16) . ?
Si9 O36 1.6256(16) . ?
Si9 O38 1.6275(16) . ?
Si9 O37 1.6317(17) . ?
O2 C1 1.450(17) . ?
O2 C1A 1.456(18) . ?
O6 C13 1.421(3) . ?
O10 C25 1.444(3) . ?
O11 C29 1.449(3) . ?
O12 C33 1.445(3) . ?
O17 Si5A 1.574(5) . ?
O17 Si5 1.624(2) . ?
O22 C61 1.450(3) . ?
O23 C65 1.447(3) . ?
O24 C69 1.446(3) . ?
O28 C85 1.449(3) . ?
O29 C89 1.447(3) . ?
O30 C93 1.449(3) . ?
O32 C73 1.451(3) . ?
O33 C77 1.446(3) . ?
O34 C81 1.448(3) . ?
O36 C101 1.440(3) . ?
O37 C105 1.445(3) . ?
O38 C97 1.443(3) . ?
C1 C4 1.500(10) . ?
C1 C2 1.532(10) . ?
C1 C3 1.538(10) . ?
C5 C8 1.505(11) . ?
C5 C6 1.528(10) . ?
C5 C7 1.535(9) . ?
C9 C10 1.514(11) . ?
C9 C12 1.516(11) . ?
C9 C11 1.551(10) . ?
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 . ?
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 . ?
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 . ?
C1A C3A 1.494(12) . ?
C1A C2A 1.514(11) . ?
C1A C4A 1.555(11) . ?
C5A C7A 1.499(11) . ?
C5A C6A 1.522(11) . ?
C5A C8A 1.551(11) . ?
C9A C11A 1.516(12) . ?
C9A C10A 1.521(11) . ?
C9A C12A 1.533(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 . ?
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 . ?
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 . ?
C13 C15 1.510(4) . ?
C13 C14 1.527(4) . ?
C13 C16 1.541(4) . ?
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 . ?
O7 C17 1.436(7) . ?
O7 C17A 1.45(5) . ?
C17 C20 1.484(6) . ?
C17 C18 1.514(5) . ?
C17 C19 1.549(6) . ?
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 . ?
O8 C21 1.444(3) . ?
C21 C24 1.518(4) . ?
C21 C23 1.520(4) . ?
C21 C22 1.520(4) . ?
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 . ?
C17A C20A 1.48(2) . ?
C17A C18A 1.514(19) . ?
C17A C19A 1.565(19) . ?
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 . ?
O8A C21A 1.430(17) . ?
C21A C24A 1.491(17) . ?
C21A C23A 1.521(17) . ?
C21A C22A 1.551(17) . ?
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 C27 1.518(4) . ?
C25 C26 1.522(4) . ?
C25 C28 1.524(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 . ?
C29 C30 1.499(4) . ?
C29 C32 1.510(4) . ?
C29 C31 1.530(4) . ?
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 C35 1.516(4) . ?
C33 C34 1.518(4) . ?
C33 C36 1.519(4) . ?
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 . ?
O14 C37B 1.441(15) . ?
O14 C37A 1.449(12) . ?
O14 C37 1.486(6) . ?
O15 C41A 1.409(12) . ?
O15 C41B 1.462(15) . ?
O15 C41 1.491(6) . ?
O16 C45A 1.453(13) . ?
O16 C45B 1.467(12) . ?
O16 C45 1.476(6) . ?
C37 C38 1.510(8) . ?
C37 C39 1.521(8) . ?
C37 C40 1.523(7) . ?
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 1.521(7) . ?
C41 C42 1.521(7) . ?
C41 C43 1.528(7) . ?
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 1.519(7) . ?
C45 C47 1.529(7) . ?
C45 C46 1.540(7) . ?
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 . ?
C37A C38A 1.495(14) . ?
C37A C40A 1.527(14) . ?
C37A C39A 1.548(14) . ?
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 C42A 1.475(13) . ?
C41A C44A 1.519(13) . ?
C41A C43A 1.538(13) . ?
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 C47A 1.501(13) . ?
C45A C46A 1.528(14) . ?
C45A C48A 1.516(14) . ?
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 . ?
C37B C38B 1.470(15) . ?
C37B C40B 1.525(15) . ?
C37B C39B 1.534(16) . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C39B H39G 0.9800 . ?
C39B H39H 0.9800 . ?
C39B H39I 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41B C42B 1.500(15) . ?
C41B C44B 1.531(15) . ?
C41B C43B 1.543(15) . ?
C42B H42G 0.9800 . ?
C42B H42H 0.9800 . ?
C42B H42I 0.9800 . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C44B H44I 0.9800 . ?
C45B C47B 1.515(15) . ?
C45B C46B 1.548(15) . ?
C45B C48B 1.529(15) . ?
C46B H46G 0.9800 . ?
C46B H46H 0.9800 . ?
C46B H46J 0.9800 . ?
C47B H47G 0.9800 . ?
C47B H47H 0.9800 . ?
C47B H47I 0.9800 . ?
C48B H48G 0.9800 . ?
C48B H48H 0.9800 . ?
C48B H48I 0.9800 . ?
Si5 O20 1.617(3) . ?
Si5 O18 1.624(3) . ?
Si5 O19 1.628(3) . ?
O18 C49 1.436(5) . ?
O19 C53 1.445(5) . ?
O20 C57 1.440(4) . ?
C49 C52 1.507(6) . ?
C49 C51 1.536(6) . ?
C49 C50 1.561(6) . ?
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 C55 1.518(5) . ?
C53 C54 1.518(5) . ?
C53 C56 1.528(5) . ?
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 C59 1.516(5) . ?
C57 C60 1.519(5) . ?
C57 C58 1.532(5) . ?
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 . ?
Si5A O20A 1.613(8) . ?
Si5A O18A 1.628(7) . ?
Si5A O19A 1.630(7) . ?
O18A C49A 1.455(12) . ?
O19A C53A 1.448(10) . ?
O20A C57A 1.466(10) . ?
C49A C52A 1.463(14) . ?
C49A C50A 1.512(14) . ?
C49A C51A 1.517(12) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A C55A 1.508(11) . ?
C53A C54A 1.523(11) . ?
C53A C56A 1.539(11) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A C59A 1.487(11) . ?
C57A C60A 1.533(11) . ?
C57A C58A 1.536(11) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 C63 1.518(4) . ?
C61 C64 1.521(4) . ?
C61 C62 1.522(4) . ?
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 . ?
C65 C66 1.518(4) . ?
C65 C67 1.521(4) . ?
C65 C68 1.523(4) . ?
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 1.517(4) . ?
C69 C70 1.519(4) . ?
C69 C71 1.520(4) . ?
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 . ?
C73 C75 1.516(3) . ?
C73 C74 1.521(3) . ?
C73 C76 1.526(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78A 1.428(13) . ?
C77 C80 1.493(6) . ?
C77 C79A 1.535(11) . ?
C77 C79 1.541(6) . ?
C77 C78 1.545(6) . ?
C77 C80A 1.556(12) . ?
C81 C82 1.512(6) . ?
C81 C83 1.516(6) . ?
C81 C82A 1.516(8) . ?
C81 C83A 1.516(8) . ?
C81 C84A 1.523(8) . ?
C81 C84 1.524(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85 C87 1.514(4) . ?
C85 C86 1.517(4) . ?
C85 C88 1.524(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.520(3) . ?
C89 C91 1.522(4) . ?
C89 C90 1.522(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.518(4) . ?
C93 C95 1.524(3) . ?
C93 C96 1.527(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.520(4) . ?
C97 C99 1.522(3) . ?
C97 C100 1.526(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 C204 1.380(13) . ?
C101 C102 1.488(7) . ?
C101 C103 1.500(5) . ?
C101 C104 1.593(7) . ?
C101 C202 1.603(14) . ?
C101 C203 1.625(12) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C204 H20M 0.9800 . ?
C204 H20N 0.9800 . ?
C204 H20O 0.9800 . ?
C105 C106 1.520(3) . ?
C105 C108 1.521(4) . ?
C105 C107 1.525(3) . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H10V 0.9800 . ?
C107 H10W 0.9800 . ?
C107 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C108 H10Z 0.9800 . ?
C108 H11G 0.9800 . ?

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
O26 Cs1 O25 75.29(5) . . ?
O26 Cs1 O2 97.98(5) . . ?
O25 Cs1 O2 84.01(5) . . ?
O26 Cs1 O22 89.88(5) . . ?
O25 Cs1 O22 155.82(4) . . ?
O2 Cs1 O22 117.42(4) . . ?
O26 Cs1 O4 140.88(4) . . ?
O25 Cs1 O4 86.95(4) . . ?
O2 Cs1 O4 44.86(4) . . ?
O22 Cs1 O4 115.85(4) . . ?
O26 Cs1 O24 86.27(4) . . ?
O25 Cs1 O24 115.28(4) . . ?
O2 Cs1 O24 160.65(4) . . ?
O22 Cs1 O24 43.45(4) . . ?
O4 Cs1 O24 132.78(4) . . ?
O26 Cs1 O21 49.92(4) . . ?
O25 Cs1 O21 113.01(4) . . ?
O2 Cs1 O21 131.97(4) . . ?
O22 Cs1 O21 44.77(4) . . ?
O4 Cs1 O21 159.96(4) . . ?
O24 Cs1 O21 41.07(4) . . ?
O26 Cs1 C70 123.90(6) . . ?
O25 Cs1 C70 116.08(7) . . ?
O2 Cs1 C70 136.24(6) . . ?
O22 Cs1 C70 57.01(6) . . ?
O4 Cs1 C70 95.20(5) . . ?
O24 Cs1 C70 37.99(5) . . ?
O21 Cs1 C70 77.98(6) . . ?
O26 Cs1 Si1 115.32(4) . . ?
O25 Cs1 Si1 72.22(3) . . ?
O2 Cs1 Si1 25.69(3) . . ?
O22 Cs1 Si1 131.93(3) . . ?
O4 Cs1 Si1 25.75(3) . . ?
O24 Cs1 Si1 158.39(3) . . ?
O21 Cs1 Si1 157.56(3) . . ?
C70 Cs1 Si1 120.47(5) . . ?
O26 Cs1 Si6 74.58(4) . . ?
O25 Cs1 Si6 130.37(3) . . ?
O2 Cs1 Si6 138.55(3) . . ?
O22 Cs1 Si6 25.45(3) . . ?
O4 Cs1 Si6 138.89(3) . . ?
O24 Cs1 Si6 25.24(3) . . ?
O21 Cs1 Si6 24.69(3) . . ?
C70 Cs1 Si6 56.21(5) . . ?
Si1 Cs1 Si6 157.316(14) . . ?
O26 Cs1 O1 106.38(4) . . ?
O25 Cs1 O1 48.23(4) . . ?
O2 Cs1 O1 44.00(4) . . ?
O22 Cs1 O1 155.91(4) . . ?
O4 Cs1 O1 41.32(4) . . ?
O24 Cs1 O1 152.11(4) . . ?
O21 Cs1 O1 156.03(4) . . ?
C70 Cs1 O1 121.75(6) . . ?
Si1 Cs1 O1 24.43(3) . . ?
Si6 Cs1 O1 177.35(3) . . ?
O26 Cs1 C3A 63.23(11) . . ?
O25 Cs1 C3A 89.38(13) . . ?
O2 Cs1 C3A 37.78(11) . . ?
O22 Cs1 C3A 101.02(13) . . ?
O4 Cs1 C3A 82.36(11) . . ?
O24 Cs1 C3A 135.00(12) . . ?
O21 Cs1 C3A 95.61(11) . . ?
C70 Cs1 C3A 154.34(14) . . ?
Si1 Cs1 C3A 62.15(11) . . ?
Si6 Cs1 C3A 110.44(12) . . ?
O1 Cs1 C3A 72.12(12) . . ?
O26 Cs2 O25 76.17(5) . . ?
O26 Cs2 O14 81.69(5) . . ?
O25 Cs2 O14 101.05(5) . . ?
O26 Cs2 O11 152.38(4) . . ?
O25 Cs2 O11 87.92(5) . . ?
O14 Cs2 O11 124.03(5) . . ?
O26 Cs2 O16 84.95(4) . . ?
O25 Cs2 O16 144.19(4) . . ?
O14 Cs2 O16 45.50(4) . . ?
O11 Cs2 O16 119.56(4) . . ?
O26 Cs2 O12 111.69(4) . . ?
O25 Cs2 O12 85.04(4) . . ?
O14 Cs2 O12 166.42(4) . . ?
O11 Cs2 O12 43.44(4) . . ?
O16 Cs2 O12 130.54(4) . . ?
O26 Cs2 C35 109.32(7) . . ?
O25 Cs2 C35 121.57(6) . . ?
O14 Cs2 C35 137.29(6) . . ?
O11 Cs2 C35 60.29(6) . . ?
O16 Cs2 C35 93.23(6) . . ?
O12 Cs2 C35 37.62(5) . . ?
O26 Cs2 C46B 116.0(5) . . ?
O25 Cs2 C46B 166.2(6) . . ?
O14 Cs2 C46B 75.6(3) . . ?
O11 Cs2 C46B 83.1(4) . . ?
O16 Cs2 C46B 38.7(3) . . ?
O12 Cs2 C46B 95.6(3) . . ?
C35 Cs2 C46B 62.3(4) . . ?
O26 Cs2 Si4 70.69(4) . . ?
O25 Cs2 Si4 118.59(4) . . ?
O14 Cs2 Si4 25.60(4) . . ?
O11 Cs2 Si4 136.84(3) . . ?
O16 Cs2 Si4 25.63(3) . . ?
O12 Cs2 Si4 155.28(3) . . ?
C35 Cs2 Si4 117.69(5) . . ?
C46B Cs2 Si4 63.4(3) . . ?
O26 Cs2 O9 110.63(4) . . ?
O25 Cs2 O9 48.92(4) . . ?
O14 Cs2 O9 138.54(4) . . ?
O11 Cs2 O9 44.23(4) . . ?
O16 Cs2 O9 163.77(4) . . ?
O12 Cs2 O9 40.43(4) . . ?
C35 Cs2 O9 77.65(5) . . ?
C46B Cs2 O9 125.8(3) . . ?
Si4 Cs2 O9 163.81(3) . . ?
O26 Cs2 C39A 99.6(2) . . ?
O25 Cs2 C39A 71.1(3) . . ?
O14 Cs2 C39A 40.1(2) . . ?
O11 Cs2 C39A 96.2(2) . . ?
O16 Cs2 C39A 82.7(3) . . ?
O12 Cs2 C39A 134.6(2) . . ?
C35 Cs2 C39A 150.3(3) . . ?
Si4 Cs2 C39A 65.7(2) . . ?
O9 Cs2 C39A 98.5(2) . . ?
O26 Cs2 Si3 127.09(4) . . ?
O25 Cs2 Si3 73.20(3) . . ?
O14 Cs2 Si3 145.79(4) . . ?
O11 Cs2 Si3 25.29(3) . . ?
O16 Cs2 Si3 140.47(3) . . ?
O12 Cs2 Si3 25.04(3) . . ?
C35 Cs2 Si3 57.24(5) . . ?
C46B Cs2 Si3 101.8(3) . . ?
Si4 Cs2 Si3 161.961(14) . . ?
O9 Cs2 Si3 24.35(3) . . ?
C39A Cs2 Si3 109.5(2) . . ?
O39 Cs3 O39 70.78(5) . 3_666 ?
O39 Cs3 O29 133.24(4) . 3_666 ?
O39 Cs3 O29 96.40(4) 3_666 3_666 ?
O39 Cs3 O32 98.17(4) . 3_666 ?
O39 Cs3 O32 67.01(4) 3_666 3_666 ?
O29 Cs3 O32 118.36(4) 3_666 3_666 ?
O39 Cs3 O27 111.61(4) . 3_666 ?
O39 Cs3 O27 51.60(4) 3_666 3_666 ?
O29 Cs3 O27 45.27(4) 3_666 3_666 ?
O32 Cs3 O27 90.99(4) 3_666 3_666 ?
O39 Cs3 O33 140.91(4) . 3_666 ?
O39 Cs3 O33 86.39(4) 3_666 3_666 ?
O29 Cs3 O33 79.07(4) 3_666 3_666 ?
O32 Cs3 O33 42.89(4) 3_666 3_666 ?
O27 Cs3 O33 73.33(4) 3_666 3_666 ?
O39 Cs3 Ti3 97.17(3) . 3_666 ?
O39 Cs3 Ti3 26.81(3) 3_666 3_666 ?
O29 Cs3 Ti3 74.66(3) 3_666 3_666 ?
O32 Cs3 Ti3 66.23(3) 3_666 3_666 ?
O27 Cs3 Ti3 30.17(3) 3_666 3_666 ?
O33 Cs3 Ti3 67.29(3) 3_666 3_666 ?
O39 Cs3 C78A 139.7(3) . 3_666 ?
O39 Cs3 C78A 120.6(2) 3_666 3_666 ?
O29 Cs3 C78A 86.1(3) 3_666 3_666 ?
O32 Cs3 C78A 60.3(2) 3_666 3_666 ?
O27 Cs3 C78A 102.9(3) 3_666 3_666 ?
O33 Cs3 C78A 35.6(2) 3_666 3_666 ?
Ti3 Cs3 C78A 102.9(2) 3_666 3_666 ?
O39 Cs3 C75 61.13(5) . 3_666 ?
O39 Cs3 C75 64.56(5) 3_666 3_666 ?
O29 Cs3 C75 152.95(5) 3_666 3_666 ?
O32 Cs3 C75 38.00(4) 3_666 3_666 ?
O27 Cs3 C75 111.28(5) 3_666 3_666 ?
O33 Cs3 C75 80.63(4) 3_666 3_666 ?
Ti3 Cs3 C75 81.11(4) 3_666 3_666 ?
O39 Cs3 Si7 117.77(3) . 3_666 ?
O39 Cs3 Si7 64.66(3) 3_666 3_666 ?
O29 Cs3 Si7 93.61(3) 3_666 3_666 ?
O32 Cs3 Si7 24.86(3) 3_666 3_666 ?
O27 Cs3 Si7 70.09(3) 3_666 3_666 ?
O33 Cs3 Si7 24.79(3) 3_666 3_666 ?
Ti3 Cs3 Si7 52.102(10) 3_666 3_666 ?
C75 Cs3 Si7 61.49(4) 3_666 3_666 ?
O39 Cs3 Si8 122.06(3) . 3_666 ?
O39 Cs3 Si8 73.42(3) 3_666 3_666 ?
O29 Cs3 Si8 22.97(3) 3_666 3_666 ?
O32 Cs3 Si8 107.79(3) 3_666 3_666 ?
O27 Cs3 Si8 22.69(3) 3_666 3_666 ?
O33 Cs3 Si8 78.06(3) 3_666 3_666 ?
Ti3 Cs3 Si8 52.735(11) 3_666 3_666 ?
C75 Cs3 Si8 133.67(4) 3_666 3_666 ?
Si7 Cs3 Si8 83.874(12) 3_666 3_666 ?
O39 Cs3 Ti3 9.74(3) . . ?
O39 Cs3 Ti3 79.72(3) 3_666 . ?
O29 Cs3 Ti3 138.00(3) 3_666 . ?
O32 Cs3 Ti3 98.73(3) 3_666 . ?
O27 Cs3 Ti3 121.25(3) 3_666 . ?
O33 Cs3 Ti3 141.31(3) 3_666 . ?
Ti3 Cs3 Ti3 106.359(8) 3_666 . ?
C78A Cs3 Ti3 132.0(3) 3_666 . ?
C75 Cs3 Ti3 60.77(4) 3_666 . ?
Si7 Cs3 Ti3 120.718(11) 3_666 . ?
Si8 Cs3 Ti3 130.251(10) 3_666 . ?
C5A O3 Si1 131.5(5) . . ?
C5 O3 Si1 133.5(4) . . ?
O25 Ti1 O5 109.48(8) . . ?
O25 Ti1 O1 108.12(9) . . ?
O5 Ti1 O1 108.47(8) . . ?
O25 Ti1 O9 108.50(8) . . ?
O5 Ti1 O9 111.99(7) . . ?
O1 Ti1 O9 110.21(8) . . ?
O25 Ti1 Cs2 39.39(6) . . ?
O5 Ti1 Cs2 125.00(5) . . ?
O1 Ti1 Cs2 122.91(6) . . ?
O9 Ti1 Cs2 69.11(6) . . ?
O25 Ti1 Cs1 39.47(6) . . ?
O5 Ti1 Cs1 116.83(5) . . ?
O1 Ti1 Cs1 69.11(6) . . ?
O9 Ti1 Cs1 128.41(5) . . ?
Cs2 Ti1 Cs1 70.046(7) . . ?
O26 Ti2 O17 109.61(9) . . ?
O26 Ti2 O21 107.89(9) . . ?
O17 Ti2 O21 110.84(8) . . ?
O26 Ti2 O13 108.91(9) . . ?
O17 Ti2 O13 109.59(9) . . ?
O21 Ti2 O13 109.96(8) . . ?
O26 Ti2 Cs1 41.21(6) . . ?
O17 Ti2 Cs1 122.71(6) . . ?
O21 Ti2 Cs1 66.73(6) . . ?
O13 Ti2 Cs1 125.35(6) . . ?
O26 Ti2 Cs2 37.06(6) . . ?
O17 Ti2 Cs2 118.31(6) . . ?
O21 Ti2 Cs2 126.68(6) . . ?
O13 Ti2 Cs2 72.23(6) . . ?
Cs1 Ti2 Cs2 70.154(7) . . ?
O39 Ti3 O27 106.99(8) . . ?
O39 Ti3 O35 111.33(7) . . ?
O27 Ti3 O35 113.46(7) . . ?
O39 Ti3 O31 107.14(7) . . ?
O27 Ti3 O31 105.44(7) . . ?
O35 Ti3 O31 112.06(7) . . ?
O39 Ti3 Cs3 57.69(6) . 3_666 ?
O27 Ti3 Cs3 65.78(5) . 3_666 ?
O35 Ti3 Cs3 165.87(5) . 3_666 ?
O31 Ti3 Cs3 81.02(5) . 3_666 ?
O39 Ti3 Cs3 17.09(5) . . ?
O27 Ti3 Cs3 112.57(5) . . ?
O35 Ti3 Cs3 94.62(5) . . ?
O31 Ti3 Cs3 118.80(5) . . ?
Cs3 Ti3 Cs3 73.639(8) 3_666 . ?
O1 Si1 O3 112.65(10) . . ?
O1 Si1 O4 106.58(9) . . ?
O3 Si1 O4 112.99(9) . . ?
O1 Si1 O2 112.18(10) . . ?
O3 Si1 O2 108.63(9) . . ?
O4 Si1 O2 103.48(10) . . ?
O1 Si1 Cs1 79.85(7) . . ?
O3 Si1 Cs1 165.40(7) . . ?
O4 Si1 Cs1 68.18(7) . . ?
O2 Si1 Cs1 58.03(6) . . ?
O8A Si2 O5 117.3(6) . . ?
O8A Si2 O7 122.1(7) . . ?
O5 Si2 O7 107.01(9) . . ?
O8A Si2 O6 84.0(6) . . ?
O5 Si2 O6 112.63(9) . . ?
O7 Si2 O6 111.84(10) . . ?
O5 Si2 O8 111.99(10) . . ?
O7 Si2 O8 107.00(10) . . ?
O6 Si2 O8 106.29(11) . . ?
O9 Si3 O10 113.04(9) . . ?
O9 Si3 O12 106.04(9) . . ?
O10 Si3 O12 113.35(9) . . ?
O9 Si3 O11 112.16(9) . . ?
O10 Si3 O11 106.70(9) . . ?
O12 Si3 O11 105.38(9) . . ?
O9 Si3 Cs2 76.58(7) . . ?
O10 Si3 Cs2 164.52(7) . . ?
O12 Si3 Cs2 73.38(6) . . ?
O11 Si3 Cs2 57.84(6) . . ?
O13 Si4 O16 106.89(10) . . ?
O13 Si4 O15 112.73(10) . . ?
O16 Si4 O15 113.21(9) . . ?
O13 Si4 O14 112.22(10) . . ?
O16 Si4 O14 103.20(11) . . ?
O15 Si4 O14 108.24(10) . . ?
O13 Si4 Cs2 83.72(7) . . ?
O16 Si4 Cs2 63.20(6) . . ?
O15 Si4 Cs2 162.98(7) . . ?
O14 Si4 Cs2 59.13(7) . . ?
C9A O4 Si1 132.8(5) . . ?
C9 O4 Si1 130.5(5) . . ?
C9A O4 Cs1 115.5(6) . . ?
C9 O4 Cs1 115.2(5) . . ?
Si1 O4 Cs1 86.07(7) . . ?
O21 Si6 O23 112.80(10) . . ?
O21 Si6 O24 105.26(9) . . ?
O23 Si6 O24 113.64(9) . . ?
O21 Si6 O22 112.10(9) . . ?
O23 Si6 O22 107.31(9) . . ?
O24 Si6 O22 105.58(9) . . ?
O21 Si6 Cs1 73.38(7) . . ?
O23 Si6 Cs1 168.21(7) . . ?
O24 Si6 Cs1 72.70(6) . . ?
O22 Si6 Cs1 60.94(7) . . ?
O31 Si7 O34 111.57(9) . . ?
O31 Si7 O33 106.51(8) . . ?
O34 Si7 O33 112.98(9) . . ?
O31 Si7 O32 112.76(8) . . ?
O34 Si7 O32 108.72(9) . . ?
O33 Si7 O32 104.12(9) . . ?
O31 Si7 Cs3 77.80(6) . 3_666 ?
O34 Si7 Cs3 167.51(7) . 3_666 ?
O33 Si7 Cs3 70.30(6) . 3_666 ?
O32 Si7 Cs3 59.11(6) . 3_666 ?
O27 Si8 O30 113.77(9) . . ?
O27 Si8 O28 113.24(9) . . ?
O30 Si8 O28 105.94(8) . . ?
O27 Si8 O29 104.55(9) . . ?
O30 Si8 O29 106.40(9) . . ?
O28 Si8 O29 112.89(8) . . ?
O27 Si8 Cs3 54.46(6) . 3_666 ?
O30 Si8 Cs3 114.43(6) . 3_666 ?
O28 Si8 Cs3 139.31(6) . 3_666 ?
O29 Si8 Cs3 51.30(5) . 3_666 ?
O35 Si9 O36 106.16(8) . . ?
O35 Si9 O38 111.30(8) . . ?
O36 Si9 O38 113.01(9) . . ?
O35 Si9 O37 113.70(9) . . ?
O36 Si9 O37 106.91(8) . . ?
O38 Si9 O37 105.81(9) . . ?
Si1 O1 Ti1 157.79(13) . . ?
Si1 O1 Cs1 75.72(7) . . ?
Ti1 O1 Cs1 83.61(7) . . ?
C1 O2 Si1 133.5(4) . . ?
C1A O2 Si1 128.6(5) . . ?
C1 O2 Cs1 119.6(4) . . ?
C1A O2 Cs1 121.3(5) . . ?
Si1 O2 Cs1 96.29(7) . . ?
Si2 O5 Ti1 162.88(11) . . ?
C13 O6 Si2 131.04(16) . . ?
Si3 O9 Ti1 161.57(12) . . ?
Si3 O9 Cs2 79.07(7) . . ?
Ti1 O9 Cs2 83.33(6) . . ?
C25 O10 Si3 132.11(16) . . ?
C29 O11 Si3 130.16(16) . . ?
C29 O11 Cs2 121.58(14) . . ?
Si3 O11 Cs2 96.88(7) . . ?
C33 O12 Si3 132.12(16) . . ?
C33 O12 Cs2 109.29(14) . . ?
Si3 O12 Cs2 81.58(6) . . ?
Si4 O13 Ti2 152.31(13) . . ?
Si5A O17 Ti2 171.4(2) . . ?
Si5 O17 Ti2 160.26(13) . . ?
Si6 O21 Ti2 166.29(12) . . ?
Si6 O21 Cs1 81.92(7) . . ?
Ti2 O21 Cs1 85.40(6) . . ?
C61 O22 Si6 130.71(18) . . ?
C61 O22 Cs1 123.87(15) . . ?
Si6 O22 Cs1 93.61(7) . . ?
C65 O23 Si6 131.44(17) . . ?
C69 O24 Si6 132.50(16) . . ?
C69 O24 Cs1 109.40(13) . . ?
Si6 O24 Cs1 82.06(6) . . ?
Ti1 O25 Cs2 119.25(8) . . ?
Ti1 O25 Cs1 119.41(9) . . ?
Cs2 O25 Cs1 103.95(5) . . ?
Ti2 O26 Cs2 122.67(9) . . ?
Ti2 O26 Cs1 116.71(9) . . ?
Cs2 O26 Cs1 104.55(5) . . ?
Si8 O27 Ti3 169.74(11) . . ?
Si8 O27 Cs3 102.85(7) . 3_666 ?
Ti3 O27 Cs3 84.05(5) . 3_666 ?
C85 O28 Si8 132.66(14) . . ?
C89 O29 Si8 129.59(14) . . ?
C89 O29 Cs3 119.14(12) . 3_666 ?
Si8 O29 Cs3 105.72(7) . 3_666 ?
C93 O30 Si8 129.44(15) . . ?
Si7 O31 Ti3 145.71(10) . . ?
C73 O32 Si7 131.68(14) . . ?
C73 O32 Cs3 118.09(12) . 3_666 ?
Si7 O32 Cs3 96.03(6) . 3_666 ?
C77 O33 Si7 132.73(15) . . ?
C77 O33 Cs3 112.26(13) . 3_666 ?
Si7 O33 Cs3 84.91(6) . 3_666 ?
C81 O34 Si7 130.70(16) . . ?
Si9 O35 Ti3 143.16(10) . . ?
C101 O36 Si9 131.17(15) . . ?
C105 O37 Si9 129.75(15) . . ?
C97 O38 Si9 130.91(15) . . ?
O2 C1 C4 107.7(8) . . ?
O2 C1 C2 108.9(10) . . ?
C4 C1 C2 113.6(10) . . ?
O2 C1 C3 105.4(8) . . ?
C4 C1 C3 111.1(8) . . ?
C2 C1 C3 109.7(9) . . ?
O3 C5 C8 111.4(7) . . ?
O3 C5 C6 109.6(8) . . ?
C8 C5 C6 111.0(9) . . ?
O3 C5 C7 101.2(9) . . ?
C8 C5 C7 113.8(8) . . ?
C6 C5 C7 109.4(8) . . ?
O4 C9 C10 111.9(9) . . ?
O4 C9 C12 107.6(9) . . ?
C10 C9 C12 107.8(10) . . ?
O4 C9 C11 108.1(11) . . ?
C10 C9 C11 109.8(9) . . ?
C12 C9 C11 111.6(10) . . ?
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 . . ?
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 . . ?
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 . . ?
O2 C1A C3A 106.5(9) . . ?
O2 C1A C2A 106.6(11) . . ?
C3A C1A C2A 111.4(10) . . ?
O2 C1A C4A 112.2(9) . . ?
C3A C1A C4A 111.1(9) . . ?
C2A C1A C4A 109.0(10) . . ?
O3 C5A C7A 110.3(9) . . ?
O3 C5A C6A 111.0(9) . . ?
C7A C5A C6A 111.3(10) . . ?
O3 C5A C8A 105.1(9) . . ?
C7A C5A C8A 108.3(9) . . ?
C6A C5A C8A 110.7(9) . . ?
O4 C9A C11A 114.2(12) . . ?
O4 C9A C10A 105.2(10) . . ?
C11A C9A C10A 110.9(10) . . ?
O4 C9A C12A 103.3(10) . . ?
C11A C9A C12A 109.3(12) . . ?
C10A C9A C12A 113.9(11) . . ?
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 Cs1 90.3(7) . . ?
C1A C3A H3D 109.5 . . ?
Cs1 C3A H3D 58.3 . . ?
C1A C3A H3E 109.5 . . ?
Cs1 C3A H3E 65.3 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
Cs1 C3A H3F 159.9 . . ?
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 . . ?
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 . . ?
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 . . ?
O6 C13 C15 109.3(2) . . ?
O6 C13 C14 106.1(2) . . ?
C15 C13 C14 110.4(2) . . ?
O6 C13 C16 110.1(2) . . ?
C15 C13 C16 111.2(2) . . ?
C14 C13 C16 109.7(2) . . ?
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 . . ?
C17 O7 Si2 132.2(2) . . ?
C17A O7 Si2 130.5(12) . . ?
O7 C17 C20 106.7(4) . . ?
O7 C17 C18 111.4(4) . . ?
C20 C17 C18 114.1(4) . . ?
O7 C17 C19 106.0(4) . . ?
C20 C17 C19 109.4(4) . . ?
C18 C17 C19 108.9(4) . . ?
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 O8 Si2 129.07(19) . . ?
O8 C21 C24 108.7(3) . . ?
O8 C21 C23 106.4(2) . . ?
C24 C21 C23 110.4(3) . . ?
O8 C21 C22 110.4(3) . . ?
C24 C21 C22 110.8(3) . . ?
C23 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 . . ?
O7 C17A C20A 114(3) . . ?
O7 C17A C18A 106(2) . . ?
C20A C17A C18A 113(3) . . ?
O7 C17A C19A 108(3) . . ?
C20A C17A C19A 102(2) . . ?
C18A C17A C19A 114(3) . . ?
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 . . ?
C21A O8A Si2 124.9(14) . . ?
O8A C21A C24A 111.3(16) . . ?
O8A C21A C23A 104.5(16) . . ?
C24A C21A C23A 118.6(17) . . ?
O8A C21A C22A 107.1(16) . . ?
C24A C21A C22A 108.9(16) . . ?
C23A C21A C22A 105.8(17) . . ?
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 . . ?
O10 C25 C27 108.9(2) . . ?
O10 C25 C26 110.5(2) . . ?
C27 C25 C26 110.8(2) . . ?
O10 C25 C28 104.7(2) . . ?
C27 C25 C28 110.6(2) . . ?
C26 C25 C28 111.0(2) . . ?
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 111.3(2) . . ?
O11 C29 C32 105.3(2) . . ?
C30 C29 C32 112.4(3) . . ?
O11 C29 C31 107.7(2) . . ?
C30 C29 C31 110.8(3) . . ?
C32 C29 C31 109.0(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 Cs2 90.07(17) . . ?
C29 C32 H32A 109.5 . . ?
Cs2 C32 H32A 159.1 . . ?
C29 C32 H32B 109.5 . . ?
Cs2 C32 H32B 55.0 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
Cs2 C32 H32C 68.8 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C35 107.1(2) . . ?
O12 C33 C34 105.3(2) . . ?
C35 C33 C34 110.9(3) . . ?
O12 C33 C36 112.5(2) . . ?
C35 C33 C36 110.4(2) . . ?
C34 C33 C36 110.4(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 Cs2 105.99(17) . . ?
C33 C35 H35A 109.5 . . ?
Cs2 C35 H35A 144.1 . . ?
C33 C35 H35B 109.5 . . ?
Cs2 C35 H35B 62.3 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
Cs2 C35 H35C 51.7 . . ?
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 . . ?
C37B O14 Si4 132.4(9) . . ?
C37A O14 Si4 145.2(6) . . ?
C37 O14 Si4 126.1(3) . . ?
C37B O14 Cs2 125.1(9) . . ?
C37A O14 Cs2 113.7(6) . . ?
C37 O14 Cs2 127.0(3) . . ?
Si4 O14 Cs2 95.27(8) . . ?
C41A O15 Si4 133.9(8) . . ?
C41B O15 Si4 133.5(9) . . ?
C41 O15 Si4 130.9(3) . . ?
C45A O16 Si4 131.4(8) . . ?
C45B O16 Si4 144.6(6) . . ?
C45 O16 Si4 127.3(3) . . ?
C45A O16 Cs2 111.8(8) . . ?
C45B O16 Cs2 118.2(6) . . ?
C45 O16 Cs2 109.2(3) . . ?
Si4 O16 Cs2 91.17(7) . . ?
O14 C37 C38 114.0(5) . . ?
O14 C37 C39 104.1(5) . . ?
C38 C37 C39 110.8(5) . . ?
O14 C37 C40 107.7(6) . . ?
C38 C37 C40 109.6(7) . . ?
C39 C37 C40 110.5(6) . . ?
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 106.2(5) . . ?
O15 C41 C42 112.0(5) . . ?
C44 C41 C42 109.1(6) . . ?
O15 C41 C43 108.9(5) . . ?
C44 C41 C43 110.0(5) . . ?
C42 C41 C43 110.6(5) . . ?
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 109.2(5) . . ?
O16 C45 C47 111.9(5) . . ?
C48 C45 C47 110.0(5) . . ?
O16 C45 C46 105.9(5) . . ?
C48 C45 C46 109.2(6) . . ?
C47 C45 C46 110.5(6) . . ?
C45 C46 Cs2 83.1(4) . . ?
C45 C46 H46A 109.5 . . ?
Cs2 C46 H46A 95.6 . . ?
C45 C46 H46B 109.5 . . ?
Cs2 C46 H46B 37.0 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
Cs2 C46 H46C 145.1 . . ?
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 . . ?
O14 C37A C38A 104.7(10) . . ?
O14 C37A C40A 111.9(14) . . ?
C38A C37A C40A 112.3(14) . . ?
O14 C37A C39A 112.4(12) . . ?
C38A C37A C39A 108.2(12) . . ?
C40A C37A C39A 107.3(13) . . ?
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 Cs2 86.0(8) . . ?
C37A C39A H39D 109.5 . . ?
Cs2 C39A H39D 46.4 . . ?
C37A C39A H39E 109.5 . . ?
Cs2 C39A H39E 155.6 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
Cs2 C39A H39F 81.2 . . ?
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 . . ?
O15 C41A C42A 109.4(12) . . ?
O15 C41A C44A 100.9(12) . . ?
C42A C41A C44A 115.8(12) . . ?
O15 C41A C43A 104.6(10) . . ?
C42A C41A C43A 114.4(12) . . ?
C44A C41A C43A 110.3(12) . . ?
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 . . ?
O16 C45A C47A 114.8(13) . . ?
O16 C45A C46A 101.2(14) . . ?
C47A C45A C46A 113.7(12) . . ?
O16 C45A C48A 102.8(11) . . ?
C47A C45A C48A 114.1(12) . . ?
C46A C45A C48A 109.0(13) . . ?
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 . . ?
O14 C37B C38B 108.5(18) . . ?
O14 C37B C40B 99.8(15) . . ?
C38B C37B C40B 123.4(18) . . ?
O14 C37B C39B 96.6(16) . . ?
C38B C37B C39B 114.3(17) . . ?
C40B C37B C39B 109.7(16) . . ?
C37B C38B H38G 109.5 . . ?
C37B C38B H38H 109.5 . . ?
H38G C38B H38H 109.5 . . ?
C37B C38B H38I 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C37B C39B H39G 109.5 . . ?
C37B C39B H39H 109.5 . . ?
H39G C39B H39H 109.5 . . ?
C37B C39B H39I 109.5 . . ?
H39G C39B H39I 109.5 . . ?
H39H C39B H39I 109.5 . . ?
C37B C40B H40G 109.5 . . ?
C37B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C37B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
O15 C41B C42B 106.0(17) . . ?
O15 C41B C44B 103.0(17) . . ?
C42B C41B C44B 116.8(18) . . ?
O15 C41B C43B 109.8(16) . . ?
C42B C41B C43B 110.6(16) . . ?
C44B C41B C43B 110.2(15) . . ?
C41B C42B H42G 109.5 . . ?
C41B C42B H42H 109.5 . . ?
H42G C42B H42H 109.5 . . ?
C41B C42B H42I 109.5 . . ?
H42G C42B H42I 109.5 . . ?
H42H C42B H42I 109.5 . . ?
C41B C43B H43G 109.5 . . ?
C41B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
C41B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C41B C44B H44G 109.5 . . ?
C41B C44B H44H 109.5 . . ?
H44G C44B H44H 109.5 . . ?
C41B C44B H44I 109.5 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?
O16 C45B C47B 102.6(10) . . ?
O16 C45B C46B 102.2(15) . . ?
C47B C45B C46B 109.0(16) . . ?
O16 C45B C48B 119.5(11) . . ?
C47B C45B C48B 111.1(11) . . ?
C46B C45B C48B 111.5(14) . . ?
C45B C46B Cs2 100.9(14) . . ?
C45B C46B H46G 109.5 . . ?
Cs2 C46B H46G 146.3 . . ?
C45B C46B H46H 109.5 . . ?
Cs2 C46B H46H 72.2 . . ?
H46G C46B H46H 109.5 . . ?
C45B C46B H46J 109.5 . . ?
Cs2 C46B H46J 44.4 . . ?
H46G C46B H46J 109.5 . . ?
H46H C46B H46J 109.5 . . ?
C45B C47B H47G 109.5 . . ?
C45B C47B H47H 109.5 . . ?
H47G C47B H47H 109.5 . . ?
C45B C47B H47I 109.5 . . ?
H47G C47B H47I 109.5 . . ?
H47H C47B H47I 109.5 . . ?
C45B C48B H48G 109.5 . . ?
C45B C48B H48H 109.5 . . ?
H48G C48B H48H 109.5 . . ?
C45B C48B H48I 109.5 . . ?
H48G C48B H48I 109.5 . . ?
H48H C48B H48I 109.5 . . ?
O20 Si5 O18 106.37(16) . . ?
O20 Si5 O17 108.60(15) . . ?
O18 Si5 O17 115.27(13) . . ?
O20 Si5 O19 112.56(17) . . ?
O18 Si5 O19 106.34(15) . . ?
O17 Si5 O19 107.82(13) . . ?
C49 O18 Si5 132.1(3) . . ?
C53 O19 Si5 128.2(2) . . ?
C57 O20 Si5 130.3(2) . . ?
O18 C49 C52 109.1(4) . . ?
O18 C49 C51 104.5(4) . . ?
C52 C49 C51 108.8(3) . . ?
O18 C49 C50 111.8(3) . . ?
C52 C49 C50 115.5(4) . . ?
C51 C49 C50 106.5(4) . . ?
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 C55 111.3(3) . . ?
O19 C53 C54 108.3(3) . . ?
C55 C53 C54 111.3(3) . . ?
O19 C53 C56 105.3(3) . . ?
C55 C53 C56 110.2(3) . . ?
C54 C53 C56 110.2(4) . . ?
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 C59 109.0(3) . . ?
O20 C57 C60 105.6(3) . . ?
C59 C57 C60 111.0(3) . . ?
O20 C57 C58 110.9(3) . . ?
C59 C57 C58 111.0(3) . . ?
C60 C57 C58 109.2(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 . . ?
O17 Si5A O20A 100.9(4) . . ?
O17 Si5A O18A 115.5(3) . . ?
O20A Si5A O18A 111.8(4) . . ?
O17 Si5A O19A 117.2(3) . . ?
O20A Si5A O19A 107.4(5) . . ?
O18A Si5A O19A 103.8(4) . . ?
C49A O18A Si5A 130.0(6) . . ?
C53A O19A Si5A 131.2(6) . . ?
C57A O20A Si5A 129.9(7) . . ?
O18A C49A C52A 93.0(9) . . ?
O18A C49A C50A 110.6(9) . . ?
C52A C49A C50A 125.6(10) . . ?
O18A C49A C51A 105.3(9) . . ?
C52A C49A C51A 106.9(10) . . ?
C50A C49A C51A 112.4(9) . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49A C52A H52D 109.5 . . ?
C49A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C49A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
O19A C53A C55A 111.2(7) . . ?
O19A C53A C54A 109.6(8) . . ?
C55A C53A C54A 110.8(8) . . ?
O19A C53A C56A 105.7(8) . . ?
C55A C53A C56A 110.2(8) . . ?
C54A C53A C56A 109.2(8) . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53A C56A H56D 109.5 . . ?
C53A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
O20A C57A C59A 105.0(8) . . ?
O20A C57A C60A 106.5(7) . . ?
C59A C57A C60A 112.0(8) . . ?
O20A C57A C58A 110.2(8) . . ?
C59A C57A C58A 111.0(9) . . ?
C60A C57A C58A 111.8(8) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
O22 C61 C63 105.1(2) . . ?
O22 C61 C64 108.1(2) . . ?
C63 C61 C64 110.9(3) . . ?
O22 C61 C62 110.2(2) . . ?
C63 C61 C62 110.6(3) . . ?
C64 C61 C62 111.6(3) . . ?
Ti3 O39 Cs3 153.17(8) . . ?
Ti3 O39 Cs3 95.49(6) . 3_666 ?
Cs3 O39 Cs3 109.22(5) . 3_666 ?
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 . . ?
O23 C65 C66 110.0(2) . . ?
O23 C65 C67 105.0(3) . . ?
C66 C65 C67 110.8(3) . . ?
O23 C65 C68 109.7(2) . . ?
C66 C65 C68 110.2(3) . . ?
C67 C65 C68 110.9(3) . . ?
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 111.7(2) . . ?
O24 C69 C70 108.0(2) . . ?
C72 C69 C70 110.9(3) . . ?
O24 C69 C71 105.4(2) . . ?
C72 C69 C71 110.9(2) . . ?
C70 C69 C71 109.6(2) . . ?
C69 C70 Cs1 103.75(16) . . ?
C69 C70 H70A 109.5 . . ?
Cs1 C70 H70A 69.4 . . ?
C69 C70 H70B 109.5 . . ?
Cs1 C70 H70B 144.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
Cs1 C70 H70C 45.5 . . ?
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 . . ?
O32 C73 C75 106.11(18) . . ?
O32 C73 C74 110.98(19) . . ?
C75 C73 C74 109.7(2) . . ?
O32 C73 C76 107.30(19) . . ?
C75 C73 C76 111.4(2) . . ?
C74 C73 C76 111.2(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 Cs3 94.59(13) . 3_666 ?
C73 C75 H75A 109.5 . . ?
Cs3 C75 H75A 45.4 3_666 . ?
C73 C75 H75B 109.5 . . ?
Cs3 C75 H75B 151.3 3_666 . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
Cs3 C75 H75C 75.2 3_666 . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78A C77 O33 104.4(6) . . ?
O33 C77 C80 107.5(3) . . ?
C78A C77 C79A 113.4(8) . . ?
O33 C77 C79A 112.0(5) . . ?
O33 C77 C79 112.1(3) . . ?
C80 C77 C79 110.9(4) . . ?
O33 C77 C78 107.6(3) . . ?
C80 C77 C78 111.7(4) . . ?
C79 C77 C78 107.0(4) . . ?
C78A C77 C80A 112.2(7) . . ?
O33 C77 C80A 106.9(6) . . ?
C79A C77 C80A 107.8(6) . . ?
O34 C81 C82 108.7(13) . . ?
O34 C81 C83 111.6(14) . . ?
C82 C81 C83 110.7(6) . . ?
O34 C81 C82A 107(3) . . ?
O34 C81 C83A 112(3) . . ?
C82A C81 C83A 110.2(11) . . ?
O34 C81 C84A 106(2) . . ?
C82A C81 C84A 111.7(11) . . ?
C83A C81 C84A 110.2(11) . . ?
O34 C81 C84 103.8(12) . . ?
C82 C81 C84 112.2(6) . . ?
C83 C81 C84 109.7(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C78A Cs3 107.5(7) . 3_666 ?
C77 C78A H78D 109.5 . . ?
Cs3 C78A H78D 56.7 3_666 . ?
C77 C78A H78E 109.5 . . ?
Cs3 C78A H78E 56.5 3_666 . ?
H78D C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
Cs3 C78A H78F 143.0 3_666 . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77 C80A H80D 109.5 . . ?
C77 C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C77 C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
H82D C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81 C83A H83D 109.5 . . ?
C81 C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C81 C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C81 C84A H84D 109.5 . . ?
C81 C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C81 C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
O28 C85 C87 109.52(19) . . ?
O28 C85 C86 109.9(2) . . ?
C87 C85 C86 111.4(2) . . ?
O28 C85 C88 104.96(19) . . ?
C87 C85 C88 110.1(2) . . ?
C86 C85 C88 110.8(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O29 C89 C92 107.99(19) . . ?
O29 C89 C91 105.70(19) . . ?
C92 C89 C91 110.5(2) . . ?
O29 C89 C90 110.98(19) . . ?
C92 C89 C90 111.0(2) . . ?
C91 C89 C90 110.5(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O30 C93 C94 110.77(19) . . ?
O30 C93 C95 105.7(2) . . ?
C94 C93 C95 110.8(2) . . ?
O30 C93 C96 108.21(19) . . ?
C94 C93 C96 111.1(2) . . ?
C95 C93 C96 110.2(2) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O38 C97 C98 109.4(2) . . ?
O38 C97 C99 110.08(19) . . ?
C98 C97 C99 110.8(2) . . ?
O38 C97 C100 104.6(2) . . ?
C98 C97 C100 110.7(2) . . ?
C99 C97 C100 111.1(2) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10G 109.5 . . ?
C97 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C97 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C204 C101 O36 116.3(6) . . ?
O36 C101 C102 114.0(3) . . ?
O36 C101 C103 106.5(3) . . ?
C102 C101 C103 113.5(4) . . ?
O36 C101 C104 104.8(3) . . ?
C102 C101 C104 109.3(4) . . ?
C103 C101 C104 108.2(3) . . ?
C204 C101 C202 115.7(8) . . ?
O36 C101 C202 105.2(7) . . ?
C204 C101 C203 113.9(6) . . ?
O36 C101 C203 102.7(5) . . ?
C202 C101 C203 101.1(8) . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C101 C103 H10M 109.5 . . ?
C101 C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C101 C103 H10O 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C101 C104 H10P 109.5 . . ?
C101 C104 H10Q 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
C101 C104 H10R 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C101 C202 H20G 109.5 . . ?
C101 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C101 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C101 C203 H20J 109.5 . . ?
C101 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C101 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
C101 C204 H20M 109.5 . . ?
C101 C204 H20N 109.5 . . ?
H20M C204 H20N 109.5 . . ?
C101 C204 H20O 109.5 . . ?
H20M C204 H20O 109.5 . . ?
H20N C204 H20O 109.5 . . ?
O37 C105 C106 104.9(2) . . ?
O37 C105 C108 108.5(2) . . ?
C106 C105 C108 111.0(2) . . ?
O37 C105 C107 111.15(19) . . ?
C106 C105 C107 110.0(2) . . ?
C108 C105 C107 111.2(2) . . ?
C105 C106 H10S 109.5 . . ?
C105 C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C105 C106 H10U 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
C105 C107 H10V 109.5 . . ?
C105 C107 H10W 109.5 . . ?
H10V C107 H10W 109.5 . . ?
C105 C107 H10X 109.5 . . ?
H10V C107 H10X 109.5 . . ?
H10W C107 H10X 109.5 . . ?
C105 C108 H10Y 109.5 . . ?
C105 C108 H10Z 109.5 . . ?
H10Y C108 H10Z 109.5 . . ?
C105 C108 H11G 109.5 . . ?
H10Y C108 H11G 109.5 . . ?
H10Z C108 H11G 109.5 . . ?

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
C5A O3 Si1 O1 19.4(6) . . . . ?
C5 O3 Si1 O1 27.4(6) . . . . ?
C5A O3 Si1 O4 -101.4(6) . . . . ?
C5 O3 Si1 O4 -93.5(6) . . . . ?
C5A O3 Si1 O2 144.3(6) . . . . ?
C5 O3 Si1 O2 152.3(6) . . . . ?
C5A O3 Si1 Cs1 167.0(6) . . . . ?
C5 O3 Si1 Cs1 175.0(6) . . . . ?
O1 Si1 O4 C9A -166.9(8) . . . . ?
O3 Si1 O4 C9A -42.7(8) . . . . ?
O2 Si1 O4 C9A 74.6(8) . . . . ?
Cs1 Si1 O4 C9A 121.6(8) . . . . ?
O1 Si1 O4 C9 -168.3(7) . . . . ?
O3 Si1 O4 C9 -44.1(7) . . . . ?
O2 Si1 O4 C9 73.2(7) . . . . ?
Cs1 Si1 O4 C9 120.2(7) . . . . ?
O1 Si1 O4 Cs1 71.50(9) . . . . ?
O3 Si1 O4 Cs1 -164.25(8) . . . . ?
O2 Si1 O4 Cs1 -46.96(7) . . . . ?
O3 Si1 O1 Ti1 150.2(3) . . . . ?
O4 Si1 O1 Ti1 -85.4(3) . . . . ?
O2 Si1 O1 Ti1 27.2(3) . . . . ?
Cs1 Si1 O1 Ti1 -21.9(3) . . . . ?
O3 Si1 O1 Cs1 172.11(8) . . . . ?
O4 Si1 O1 Cs1 -63.43(8) . . . . ?
O2 Si1 O1 Cs1 49.16(8) . . . . ?
O25 Ti1 O1 Si1 15.2(3) . . . . ?
O5 Ti1 O1 Si1 133.8(3) . . . . ?
O9 Ti1 O1 Si1 -103.2(3) . . . . ?
Cs2 Ti1 O1 Si1 -25.6(3) . . . . ?
Cs1 Ti1 O1 Si1 21.4(3) . . . . ?
O25 Ti1 O1 Cs1 -6.19(7) . . . . ?
O5 Ti1 O1 Cs1 112.45(6) . . . . ?
O9 Ti1 O1 Cs1 -124.62(6) . . . . ?
Cs2 Ti1 O1 Cs1 -47.00(5) . . . . ?
O1 Si1 O2 C1 80.9(6) . . . . ?
O3 Si1 O2 C1 -44.3(6) . . . . ?
O4 Si1 O2 C1 -164.6(6) . . . . ?
Cs1 Si1 O2 C1 142.2(6) . . . . ?
O1 Si1 O2 C1A 77.8(6) . . . . ?
O3 Si1 O2 C1A -47.4(6) . . . . ?
O4 Si1 O2 C1A -167.7(6) . . . . ?
Cs1 Si1 O2 C1A 139.2(6) . . . . ?
O1 Si1 O2 Cs1 -61.39(10) . . . . ?
O3 Si1 O2 Cs1 173.42(7) . . . . ?
O4 Si1 O2 Cs1 53.12(8) . . . . ?
O8A Si2 O5 Ti1 167.6(8) . . . . ?
O7 Si2 O5 Ti1 -50.7(4) . . . . ?
O6 Si2 O5 Ti1 72.6(4) . . . . ?
O8 Si2 O5 Ti1 -167.7(3) . . . . ?
O25 Ti1 O5 Si2 -8.0(4) . . . . ?
O1 Ti1 O5 Si2 -125.8(4) . . . . ?
O9 Ti1 O5 Si2 112.3(4) . . . . ?
Cs2 Ti1 O5 Si2 33.1(4) . . . . ?
Cs1 Ti1 O5 Si2 -50.4(4) . . . . ?
O8A Si2 O6 C13 -159.6(7) . . . . ?
O5 Si2 O6 C13 -42.5(2) . . . . ?
O7 Si2 O6 C13 78.1(2) . . . . ?
O8 Si2 O6 C13 -165.5(2) . . . . ?
O10 Si3 O9 Ti1 149.8(3) . . . . ?
O12 Si3 O9 Ti1 -85.4(4) . . . . ?
O11 Si3 O9 Ti1 29.1(4) . . . . ?
Cs2 Si3 O9 Ti1 -17.4(3) . . . . ?
O10 Si3 O9 Cs2 167.21(7) . . . . ?
O12 Si3 O9 Cs2 -68.00(7) . . . . ?
O11 Si3 O9 Cs2 46.52(8) . . . . ?
O25 Ti1 O9 Si3 17.6(4) . . . . ?
O5 Ti1 O9 Si3 -103.3(4) . . . . ?
O1 Ti1 O9 Si3 135.8(3) . . . . ?
Cs2 Ti1 O9 Si3 17.2(3) . . . . ?
Cs1 Ti1 O9 Si3 57.0(4) . . . . ?
O25 Ti1 O9 Cs2 0.42(8) . . . . ?
O5 Ti1 O9 Cs2 -120.53(6) . . . . ?
O1 Ti1 O9 Cs2 118.63(7) . . . . ?
Cs1 Ti1 O9 Cs2 39.75(6) . . . . ?
O9 Si3 O10 C25 41.8(2) . . . . ?
O12 Si3 O10 C25 -78.9(2) . . . . ?
O11 Si3 O10 C25 165.6(2) . . . . ?
Cs2 Si3 O10 C25 168.03(19) . . . . ?
O9 Si3 O11 C29 85.9(2) . . . . ?
O10 Si3 O11 C29 -38.4(2) . . . . ?
O12 Si3 O11 C29 -159.2(2) . . . . ?
Cs2 Si3 O11 C29 142.4(2) . . . . ?
O9 Si3 O11 Cs2 -56.49(9) . . . . ?
O10 Si3 O11 Cs2 179.22(7) . . . . ?
O12 Si3 O11 Cs2 58.44(8) . . . . ?
O9 Si3 O12 C33 178.7(2) . . . . ?
O10 Si3 O12 C33 -56.7(2) . . . . ?
O11 Si3 O12 C33 59.6(2) . . . . ?
Cs2 Si3 O12 C33 108.4(2) . . . . ?
O9 Si3 O12 Cs2 70.25(8) . . . . ?
O10 Si3 O12 Cs2 -165.15(7) . . . . ?
O11 Si3 O12 Cs2 -48.83(7) . . . . ?
O16 Si4 O13 Ti2 74.3(3) . . . . ?
O15 Si4 O13 Ti2 -160.7(2) . . . . ?
O14 Si4 O13 Ti2 -38.1(3) . . . . ?
Cs2 Si4 O13 Ti2 14.8(2) . . . . ?
O26 Ti2 O13 Si4 -8.9(3) . . . . ?
O17 Ti2 O13 Si4 -128.8(2) . . . . ?
O21 Ti2 O13 Si4 109.2(2) . . . . ?
Cs1 Ti2 O13 Si4 34.1(3) . . . . ?
Cs2 Ti2 O13 Si4 -14.3(2) . . . . ?
O26 Ti2 O17 Si5 -1.2(4) . . . . ?
O21 Ti2 O17 Si5 -120.2(4) . . . . ?
O13 Ti2 O17 Si5 118.2(4) . . . . ?
Cs1 Ti2 O17 Si5 -45.2(4) . . . . ?
Cs2 Ti2 O17 Si5 38.4(4) . . . . ?
O23 Si6 O21 Ti2 -146.7(5) . . . . ?
O24 Si6 O21 Ti2 88.9(5) . . . . ?
O22 Si6 O21 Ti2 -25.4(5) . . . . ?
Cs1 Si6 O21 Ti2 22.6(5) . . . . ?
O23 Si6 O21 Cs1 -169.33(7) . . . . ?
O24 Si6 O21 Cs1 66.22(8) . . . . ?
O22 Si6 O21 Cs1 -48.06(9) . . . . ?
O26 Ti2 O21 Si6 -24.7(5) . . . . ?
O17 Ti2 O21 Si6 95.3(5) . . . . ?
O13 Ti2 O21 Si6 -143.4(5) . . . . ?
Cs1 Ti2 O21 Si6 -22.5(5) . . . . ?
Cs2 Ti2 O21 Si6 -61.1(5) . . . . ?
O26 Ti2 O21 Cs1 -2.27(8) . . . . ?
O17 Ti2 O21 Cs1 117.75(7) . . . . ?
O13 Ti2 O21 Cs1 -120.92(7) . . . . ?
Cs2 Ti2 O21 Cs1 -38.64(6) . . . . ?
O21 Si6 O22 C61 -87.6(2) . . . . ?
O23 Si6 O22 C61 36.7(2) . . . . ?
O24 Si6 O22 C61 158.3(2) . . . . ?
Cs1 Si6 O22 C61 -142.3(2) . . . . ?
O21 Si6 O22 Cs1 54.63(9) . . . . ?
O23 Si6 O22 Cs1 179.01(7) . . . . ?
O24 Si6 O22 Cs1 -59.46(8) . . . . ?
O21 Si6 O23 C65 -38.7(2) . . . . ?
O24 Si6 O23 C65 81.0(2) . . . . ?
O22 Si6 O23 C65 -162.7(2) . . . . ?
Cs1 Si6 O23 C65 -158.4(3) . . . . ?
O21 Si6 O24 C69 -175.8(2) . . . . ?
O23 Si6 O24 C69 60.3(2) . . . . ?
O22 Si6 O24 C69 -57.0(2) . . . . ?
Cs1 Si6 O24 C69 -109.1(2) . . . . ?
O21 Si6 O24 Cs1 -66.70(8) . . . . ?
O23 Si6 O24 Cs1 169.39(8) . . . . ?
O22 Si6 O24 Cs1 52.04(8) . . . . ?
O5 Ti1 O25 Cs2 121.86(8) . . . . ?
O1 Ti1 O25 Cs2 -120.15(9) . . . . ?
O9 Ti1 O25 Cs2 -0.62(11) . . . . ?
Cs1 Ti1 O25 Cs2 -129.26(13) . . . . ?
O5 Ti1 O25 Cs1 -108.88(9) . . . . ?
O1 Ti1 O25 Cs1 9.11(11) . . . . ?
O9 Ti1 O25 Cs1 128.63(8) . . . . ?
Cs2 Ti1 O25 Cs1 129.26(13) . . . . ?
O17 Ti2 O26 Cs2 111.31(10) . . . . ?
O21 Ti2 O26 Cs2 -127.90(9) . . . . ?
O13 Ti2 O26 Cs2 -8.58(13) . . . . ?
Cs1 Ti2 O26 Cs2 -131.06(15) . . . . ?
O17 Ti2 O26 Cs1 -117.63(9) . . . . ?
O21 Ti2 O26 Cs1 3.16(11) . . . . ?
O13 Ti2 O26 Cs1 122.49(9) . . . . ?
Cs2 Ti2 O26 Cs1 131.06(15) . . . . ?
O30 Si8 O27 Ti3 -124.5(6) . . . . ?
O28 Si8 O27 Ti3 -3.5(7) . . . . ?
O29 Si8 O27 Ti3 119.8(6) . . . . ?
Cs3 Si8 O27 Ti3 131.5(6) 3_666 . . . ?
O30 Si8 O27 Cs3 103.92(8) . . . 3_666 ?
O28 Si8 O27 Cs3 -135.02(7) . . . 3_666 ?
O29 Si8 O27 Cs3 -11.74(8) . . . 3_666 ?
O39 Ti3 O27 Si8 -174.2(6) . . . . ?
O35 Ti3 O27 Si8 62.6(6) . . . . ?
O31 Ti3 O27 Si8 -60.4(6) . . . . ?
Cs3 Ti3 O27 Si8 -132.8(6) 3_666 . . . ?
Cs3 Ti3 O27 Si8 168.6(6) . . . . ?
O39 Ti3 O27 Cs3 -41.39(7) . . . 3_666 ?
O35 Ti3 O27 Cs3 -164.57(5) . . . 3_666 ?
O31 Ti3 O27 Cs3 72.44(6) . . . 3_666 ?
Cs3 Ti3 O27 Cs3 -58.57(4) . . . 3_666 ?
O27 Si8 O28 C85 36.3(2) . . . . ?
O30 Si8 O28 C85 161.71(19) . . . . ?
O29 Si8 O28 C85 -82.2(2) . . . . ?
Cs3 Si8 O28 C85 -25.6(2) 3_666 . . . ?
O27 Si8 O29 C89 165.03(17) . . . . ?
O30 Si8 O29 C89 44.33(19) . . . . ?
O28 Si8 O29 C89 -71.47(19) . . . . ?
Cs3 Si8 O29 C89 152.8(2) 3_666 . . . ?
O27 Si8 O29 Cs3 12.25(9) . . . 3_666 ?
O30 Si8 O29 Cs3 -108.45(7) . . . 3_666 ?
O28 Si8 O29 Cs3 135.75(7) . . . 3_666 ?
O27 Si8 O30 C93 81.20(19) . . . . ?
O28 Si8 O30 C93 -43.85(19) . . . . ?
O29 Si8 O30 C93 -164.24(17) . . . . ?
Cs3 Si8 O30 C93 141.36(16) 3_666 . . . ?
O34 Si7 O31 Ti3 -147.31(16) . . . . ?
O33 Si7 O31 Ti3 88.98(18) . . . . ?
O32 Si7 O31 Ti3 -24.6(2) . . . . ?
Cs3 Si7 O31 Ti3 24.05(16) 3_666 . . . ?
O39 Ti3 O31 Si7 27.0(2) . . . . ?
O27 Ti3 O31 Si7 -86.74(18) . . . . ?
O35 Ti3 O31 Si7 149.37(16) . . . . ?
Cs3 Ti3 O31 Si7 -25.07(17) 3_666 . . . ?
Cs3 Ti3 O31 Si7 40.58(19) . . . . ?
O31 Si7 O32 C73 -77.92(19) . . . . ?
O34 Si7 O32 C73 46.4(2) . . . . ?
O33 Si7 O32 C73 167.04(18) . . . . ?
Cs3 Si7 O32 C73 -136.7(2) 3_666 . . . ?
O31 Si7 O32 Cs3 58.80(8) . . . 3_666 ?
O34 Si7 O32 Cs3 -176.93(7) . . . 3_666 ?
O33 Si7 O32 Cs3 -56.25(7) . . . 3_666 ?
O31 Si7 O33 C77 174.1(2) . . . . ?
O34 Si7 O33 C77 51.2(2) . . . . ?
O32 Si7 O33 C77 -66.5(2) . . . . ?
Cs3 Si7 O33 C77 -115.8(2) 3_666 . . . ?
O31 Si7 O33 Cs3 -70.11(7) . . . 3_666 ?
O34 Si7 O33 Cs3 167.06(7) . . . 3_666 ?
O32 Si7 O33 Cs3 49.27(7) . . . 3_666 ?
O31 Si7 O34 C81 -34.1(2) . . . . ?
O33 Si7 O34 C81 85.8(2) . . . . ?
O32 Si7 O34 C81 -159.1(2) . . . . ?
Cs3 Si7 O34 C81 -171.4(2) 3_666 . . . ?
O36 Si9 O35 Ti3 -63.72(18) . . . . ?
O38 Si9 O35 Ti3 172.92(15) . . . . ?
O37 Si9 O35 Ti3 53.53(19) . . . . ?
O39 Ti3 O35 Si9 -15.66(19) . . . . ?
O27 Ti3 O35 Si9 105.10(17) . . . . ?
O31 Ti3 O35 Si9 -135.62(16) . . . . ?
Cs3 Ti3 O35 Si9 21.3(4) 3_666 . . . ?
Cs3 Ti3 O35 Si9 -11.96(17) . . . . ?
O35 Si9 O36 C101 167.0(2) . . . . ?
O38 Si9 O36 C101 -70.7(2) . . . . ?
O37 Si9 O36 C101 45.3(2) . . . . ?
O35 Si9 O37 C105 82.2(2) . . . . ?
O36 Si9 O37 C105 -160.95(18) . . . . ?
O38 Si9 O37 C105 -40.2(2) . . . . ?
O35 Si9 O38 C97 39.9(2) . . . . ?
O36 Si9 O38 C97 -79.4(2) . . . . ?
O37 Si9 O38 C97 163.92(18) . . . . ?
Si1 O2 C1 C4 -57.8(9) . . . . ?
Cs1 O2 C1 C4 77.8(7) . . . . ?
Si1 O2 C1 C2 65.9(9) . . . . ?
Cs1 O2 C1 C2 -158.5(6) . . . . ?
Si1 O2 C1 C3 -176.5(3) . . . . ?
Cs1 O2 C1 C3 -40.9(7) . . . . ?
Si1 O3 C5 C8 -74.7(9) . . . . ?
Si1 O3 C5 C6 48.5(9) . . . . ?
Si1 O3 C5 C7 164.0(5) . . . . ?
Si1 O4 C9 C10 81.4(9) . . . . ?
Cs1 O4 C9 C10 -171.1(5) . . . . ?
Si1 O4 C9 C12 -160.4(6) . . . . ?
Cs1 O4 C9 C12 -52.8(10) . . . . ?
Si1 O4 C9 C11 -39.7(11) . . . . ?
Cs1 O4 C9 C11 67.8(8) . . . . ?
Si1 O2 C1A C3A -154.1(4) . . . . ?
Cs1 O2 C1A C3A -23.6(8) . . . . ?
Si1 O2 C1A C2A 86.8(9) . . . . ?
Cs1 O2 C1A C2A -142.7(6) . . . . ?
Si1 O2 C1A C4A -32.4(10) . . . . ?
Cs1 O2 C1A C4A 98.1(8) . . . . ?
Si1 O3 C5A C7A 164.4(6) . . . . ?
Si1 O3 C5A C6A 40.6(10) . . . . ?
Si1 O3 C5A C8A -79.1(9) . . . . ?
Si1 O4 C9A C11A -31.2(14) . . . . ?
Cs1 O4 C9A C11A 78.6(10) . . . . ?
Si1 O4 C9A C10A 90.6(9) . . . . ?
Cs1 O4 C9A C10A -159.6(5) . . . . ?
Si1 O4 C9A C12A -149.7(6) . . . . ?
Cs1 O4 C9A C12A -40.0(10) . . . . ?
O2 C1A C3A Cs1 16.5(6) . . . . ?
C2A C1A C3A Cs1 132.4(11) . . . . ?
C4A C1A C3A Cs1 -105.9(9) . . . . ?
Si2 O6 C13 C15 84.3(3) . . . . ?
Si2 O6 C13 C14 -156.69(19) . . . . ?
Si2 O6 C13 C16 -38.1(3) . . . . ?
O5 Si2 O7 C17 -166.0(3) . . . . ?
O6 Si2 O7 C17 70.2(3) . . . . ?
O8 Si2 O7 C17 -45.8(4) . . . . ?
O8A Si2 O7 C17A -23.4(18) . . . . ?
O5 Si2 O7 C17A -162.8(17) . . . . ?
O6 Si2 O7 C17A 73.4(17) . . . . ?
Si2 O7 C17 C20 -157.5(3) . . . . ?
Si2 O7 C17 C18 -32.3(6) . . . . ?
Si2 O7 C17 C19 86.0(4) . . . . ?
O5 Si2 O8 C21 -38.5(3) . . . . ?
O7 Si2 O8 C21 -155.5(2) . . . . ?
O6 Si2 O8 C21 84.9(3) . . . . ?
Si2 O8 C21 C24 80.8(3) . . . . ?
Si2 O8 C21 C23 -160.3(2) . . . . ?
Si2 O8 C21 C22 -40.8(4) . . . . ?
Si2 O7 C17A C20A 173.3(16) . . . . ?
Si2 O7 C17A C18A -62(3) . . . . ?
Si2 O7 C17A C19A 61(2) . . . . ?
O5 Si2 O8A C21A 44.9(19) . . . . ?
O7 Si2 O8A C21A -90.6(16) . . . . ?
O6 Si2 O8A C21A 157.3(17) . . . . ?
Si2 O8A C21A C24A -74(2) . . . . ?
Si2 O8A C21A C23A 156.5(18) . . . . ?
Si2 O8A C21A C22A 45(2) . . . . ?
Si3 O10 C25 C27 -70.6(3) . . . . ?
Si3 O10 C25 C26 51.4(3) . . . . ?
Si3 O10 C25 C28 171.04(18) . . . . ?
Si3 O11 C29 C30 -40.8(3) . . . . ?
Cs2 O11 C29 C30 93.8(2) . . . . ?
Si3 O11 C29 C32 -162.9(2) . . . . ?
Cs2 O11 C29 C32 -28.3(3) . . . . ?
Si3 O11 C29 C31 80.9(3) . . . . ?
Cs2 O11 C29 C31 -144.5(2) . . . . ?
O11 C29 C32 Cs2 19.6(2) . . . . ?
C30 C29 C32 Cs2 -101.8(2) . . . . ?
C31 C29 C32 Cs2 134.9(2) . . . . ?
Si3 O12 C33 C35 -98.2(3) . . . . ?
Cs2 O12 C33 C35 -2.1(2) . . . . ?
Si3 O12 C33 C34 143.6(2) . . . . ?
Cs2 O12 C33 C34 -120.2(2) . . . . ?
Si3 O12 C33 C36 23.2(3) . . . . ?
Cs2 O12 C33 C36 119.4(2) . . . . ?
O12 C33 C35 Cs2 2.0(2) . . . . ?
C34 C33 C35 Cs2 116.5(2) . . . . ?
C36 C33 C35 Cs2 -120.76(19) . . . . ?
O13 Si4 O14 C37B -82.6(13) . . . . ?
O16 Si4 O14 C37B 162.7(13) . . . . ?
O15 Si4 O14 C37B 42.5(13) . . . . ?
Cs2 Si4 O14 C37B -150.1(13) . . . . ?
O13 Si4 O14 C37A -79.6(11) . . . . ?
O16 Si4 O14 C37A 165.7(11) . . . . ?
O15 Si4 O14 C37A 45.5(11) . . . . ?
Cs2 Si4 O14 C37A -147.1(11) . . . . ?
O13 Si4 O14 C37 -77.1(4) . . . . ?
O16 Si4 O14 C37 168.2(4) . . . . ?
O15 Si4 O14 C37 47.9(4) . . . . ?
Cs2 Si4 O14 C37 -144.7(4) . . . . ?
O13 Si4 O14 Cs2 67.54(10) . . . . ?
O16 Si4 O14 Cs2 -47.18(8) . . . . ?
O15 Si4 O14 Cs2 -167.41(7) . . . . ?
O13 Si4 O15 C41A -12.2(9) . . . . ?
O16 Si4 O15 C41A 109.3(9) . . . . ?
O14 Si4 O15 C41A -136.9(9) . . . . ?
Cs2 Si4 O15 C41A -176.7(9) . . . . ?
O13 Si4 O15 C41B -26.2(14) . . . . ?
O16 Si4 O15 C41B 95.3(14) . . . . ?
O14 Si4 O15 C41B -150.9(14) . . . . ?
Cs2 Si4 O15 C41B 169.3(13) . . . . ?
O13 Si4 O15 C41 -29.7(4) . . . . ?
O16 Si4 O15 C41 91.8(4) . . . . ?
O14 Si4 O15 C41 -154.5(4) . . . . ?
Cs2 Si4 O15 C41 165.8(4) . . . . ?
O13 Si4 O16 C45A 165.5(10) . . . . ?
O15 Si4 O16 C45A 40.8(10) . . . . ?
O14 Si4 O16 C45A -76.0(10) . . . . ?
Cs2 Si4 O16 C45A -120.8(10) . . . . ?
O13 Si4 O16 C45B 138.8(11) . . . . ?
O15 Si4 O16 C45B 14.1(11) . . . . ?
O14 Si4 O16 C45B -102.7(11) . . . . ?
Cs2 Si4 O16 C45B -147.5(11) . . . . ?
O13 Si4 O16 C45 171.0(4) . . . . ?
O15 Si4 O16 C45 46.3(4) . . . . ?
O14 Si4 O16 C45 -70.5(4) . . . . ?
Cs2 Si4 O16 C45 -115.4(4) . . . . ?
O13 Si4 O16 Cs2 -73.65(9) . . . . ?
O15 Si4 O16 Cs2 161.62(8) . . . . ?
O14 Si4 O16 Cs2 44.85(8) . . . . ?
Si4 O14 C37 C38 33.4(7) . . . . ?
Cs2 O14 C37 C38 -100.4(5) . . . . ?
Si4 O14 C37 C39 154.2(3) . . . . ?
Cs2 O14 C37 C39 20.4(6) . . . . ?
Si4 O14 C37 C40 -88.4(6) . . . . ?
Cs2 O14 C37 C40 137.7(6) . . . . ?
Si4 O15 C41 C44 -167.2(3) . . . . ?
Si4 O15 C41 C42 -48.3(7) . . . . ?
Si4 O15 C41 C43 74.3(6) . . . . ?
Si4 O16 C45 C48 -81.1(5) . . . . ?
Cs2 O16 C45 C48 171.9(4) . . . . ?
Si4 O16 C45 C47 40.9(7) . . . . ?
Cs2 O16 C45 C47 -66.1(5) . . . . ?
Si4 O16 C45 C46 161.4(5) . . . . ?
Cs2 O16 C45 C46 54.4(6) . . . . ?
O16 C45 C46 Cs2 -40.8(4) . . . . ?
C48 C45 C46 Cs2 -158.2(4) . . . . ?
C47 C45 C46 Cs2 80.6(4) . . . . ?
Si4 O14 C37A C38A 58.2(16) . . . . ?
Cs2 O14 C37A C38A -85.6(10) . . . . ?
Si4 O14 C37A C40A -63.6(19) . . . . ?
Cs2 O14 C37A C40A 152.5(13) . . . . ?
Si4 O14 C37A C39A 175.5(8) . . . . ?
Cs2 O14 C37A C39A 31.7(12) . . . . ?
O14 C37A C39A Cs2 -24.0(9) . . . . ?
C38A C37A C39A Cs2 91.2(10) . . . . ?
C40A C37A C39A Cs2 -147.4(13) . . . . ?
Si4 O15 C41A C42A -53.9(14) . . . . ?
Si4 O15 C41A C44A -176.4(7) . . . . ?
Si4 O15 C41A C43A 69.0(13) . . . . ?
Si4 O16 C45A C47A 39.0(17) . . . . ?
Cs2 O16 C45A C47A -73.4(14) . . . . ?
Si4 O16 C45A C46A 161.9(10) . . . . ?
Cs2 O16 C45A C46A 49.5(12) . . . . ?
Si4 O16 C45A C48A -85.4(12) . . . . ?
Cs2 O16 C45A C48A 162.1(7) . . . . ?
Si4 O14 C37B C38B 53(2) . . . . ?
Cs2 O14 C37B C38B -89.8(17) . . . . ?
Si4 O14 C37B C40B -77.4(16) . . . . ?
Cs2 O14 C37B C40B 140.0(13) . . . . ?
Si4 O14 C37B C39B 171.3(11) . . . . ?
Cs2 O14 C37B C39B 28.6(17) . . . . ?
Si4 O15 C41B C42B -32(2) . . . . ?
Si4 O15 C41B C44B -154.9(12) . . . . ?
Si4 O15 C41B C43B 87.8(16) . . . . ?
Si4 O16 C45B C47B 32.2(16) . . . . ?
Cs2 O16 C45B C47B -110.3(9) . . . . ?
Si4 O16 C45B C46B 145.1(14) . . . . ?
Cs2 O16 C45B C46B 2.6(16) . . . . ?
Si4 O16 C45B C48B -91.2(15) . . . . ?
Cs2 O16 C45B C48B 126.3(10) . . . . ?
O16 C45B C46B Cs2 -2.2(13) . . . . ?
C47B C45B C46B Cs2 105.9(13) . . . . ?
C48B C45B C46B Cs2 -131.0(10) . . . . ?
Ti2 O17 Si5 O20 85.0(4) . . . . ?
Ti2 O17 Si5 O18 -34.2(4) . . . . ?
Ti2 O17 Si5 O19 -152.8(4) . . . . ?
O20 Si5 O18 C49 173.0(3) . . . . ?
O17 Si5 O18 C49 -66.6(4) . . . . ?
O19 Si5 O18 C49 52.8(4) . . . . ?
O20 Si5 O19 C53 72.6(3) . . . . ?
O18 Si5 O19 C53 -171.3(3) . . . . ?
O17 Si5 O19 C53 -47.2(3) . . . . ?
O18 Si5 O20 C57 -46.3(4) . . . . ?
O17 Si5 O20 C57 -170.9(3) . . . . ?
O19 Si5 O20 C57 69.8(4) . . . . ?
Si5 O18 C49 C52 -79.4(4) . . . . ?
Si5 O18 C49 C51 164.3(3) . . . . ?
Si5 O18 C49 C50 49.5(5) . . . . ?
Si5 O19 C53 C55 -37.4(4) . . . . ?
Si5 O19 C53 C54 85.3(4) . . . . ?
Si5 O19 C53 C56 -156.8(3) . . . . ?
Si5 O20 C57 C59 89.1(4) . . . . ?
Si5 O20 C57 C60 -151.5(3) . . . . ?
Si5 O20 C57 C58 -33.4(5) . . . . ?
O17 Si5A O18A C49A 39.4(10) . . . . ?
O20A Si5A O18A C49A -75.3(10) . . . . ?
O19A Si5A O18A C49A 169.2(8) . . . . ?
O17 Si5A O19A C53A 55.1(9) . . . . ?
O20A Si5A O19A C53A 167.8(8) . . . . ?
O18A Si5A O19A C53A -73.6(8) . . . . ?
O17 Si5A O20A C57A 163.4(8) . . . . ?
O18A Si5A O20A C57A -73.2(10) . . . . ?
O19A Si5A O20A C57A 40.1(10) . . . . ?
Si5A O18A C49A C52A -93.9(10) . . . . ?
Si5A O18A C49A C50A 36.0(12) . . . . ?
Si5A O18A C49A C51A 157.6(7) . . . . ?
Si5A O19A C53A C55A 44.9(11) . . . . ?
Si5A O19A C53A C54A -77.9(10) . . . . ?
Si5A O19A C53A C56A 164.6(7) . . . . ?
Si5A O20A C57A C59A 149.8(8) . . . . ?
Si5A O20A C57A C60A -91.3(10) . . . . ?
Si5A O20A C57A C58A 30.1(13) . . . . ?
Si6 O22 C61 C63 160.6(2) . . . . ?
Cs1 O22 C61 C63 28.0(3) . . . . ?
Si6 O22 C61 C64 -80.8(3) . . . . ?
Cs1 O22 C61 C64 146.6(2) . . . . ?
Si6 O22 C61 C62 41.4(3) . . . . ?
Cs1 O22 C61 C62 -91.3(3) . . . . ?
O27 Ti3 O39 Cs3 -111.85(18) . . . . ?
O35 Ti3 O39 Cs3 12.6(2) . . . . ?
O31 Ti3 O39 Cs3 135.47(17) . . . . ?
Cs3 Ti3 O39 Cs3 -157.4(2) 3_666 . . . ?
O27 Ti3 O39 Cs3 45.52(7) . . . 3_666 ?
O35 Ti3 O39 Cs3 170.01(6) . . . 3_666 ?
O31 Ti3 O39 Cs3 -67.16(7) . . . 3_666 ?
Cs3 Ti3 O39 Cs3 157.4(2) . . . 3_666 ?
Si6 O23 C65 C66 73.9(3) . . . . ?
Si6 O23 C65 C67 -166.7(2) . . . . ?
Si6 O23 C65 C68 -47.4(3) . . . . ?
Si6 O24 C69 C72 -34.3(3) . . . . ?
Cs1 O24 C69 C72 -131.4(2) . . . . ?
Si6 O24 C69 C70 88.0(3) . . . . ?
Cs1 O24 C69 C70 -9.1(2) . . . . ?
Si6 O24 C69 C71 -154.90(19) . . . . ?
Cs1 O24 C69 C71 107.98(19) . . . . ?
O24 C69 C70 Cs1 8.7(2) . . . . ?
C72 C69 C70 Cs1 131.46(19) . . . . ?
C71 C69 C70 Cs1 -105.7(2) . . . . ?
Si7 O32 C73 C75 149.13(17) . . . . ?
Cs3 O32 C73 C75 19.7(2) 3_666 . . . ?
Si7 O32 C73 C74 30.0(3) . . . . ?
Cs3 O32 C73 C74 -99.42(19) 3_666 . . . ?
Si7 O32 C73 C76 -91.7(2) . . . . ?
Cs3 O32 C73 C76 138.91(16) 3_666 . . . ?
O32 C73 C75 Cs3 -15.14(16) . . . 3_666 ?
C74 C73 C75 Cs3 104.83(16) . . . 3_666 ?
C76 C73 C75 Cs3 -131.60(18) . . . 3_666 ?
Si7 O33 C77 C78A 107.8(7) . . . . ?
Cs3 O33 C77 C78A 3.5(7) 3_666 . . . ?
Si7 O33 C77 C80 -108.2(4) . . . . ?
Cs3 O33 C77 C80 147.5(3) 3_666 . . . ?
Si7 O33 C77 C79A -15.3(7) . . . . ?
Cs3 O33 C77 C79A -119.6(6) 3_666 . . . ?
Si7 O33 C77 C79 13.9(4) . . . . ?
Cs3 O33 C77 C79 -90.4(4) 3_666 . . . ?
Si7 O33 C77 C78 131.3(4) . . . . ?
Cs3 O33 C77 C78 27.0(4) 3_666 . . . ?
Si7 O33 C77 C80A -133.2(6) . . . . ?
Cs3 O33 C77 C80A 122.5(6) 3_666 . . . ?
Si7 O34 C81 C82 91.2(9) . . . . ?
Si7 O34 C81 C83 -31.1(10) . . . . ?
Si7 O34 C81 C82A 81(2) . . . . ?
Si7 O34 C81 C83A -40(2) . . . . ?
Si7 O34 C81 C84A -159.8(18) . . . . ?
Si7 O34 C81 C84 -149.2(8) . . . . ?
O33 C77 C78A Cs3 -3.3(7) . . . 3_666 ?
C79A C77 C78A Cs3 118.9(7) . . . 3_666 ?
C80A C77 C78A Cs3 -118.7(7) . . . 3_666 ?
Si8 O28 C85 C87 -77.1(3) . . . . ?
Si8 O28 C85 C86 45.6(3) . . . . ?
Si8 O28 C85 C88 164.75(18) . . . . ?
Si8 O29 C89 C92 -86.4(2) . . . . ?
Cs3 O29 C89 C92 63.4(2) 3_666 . . . ?
Si8 O29 C89 C91 155.41(17) . . . . ?
Cs3 O29 C89 C91 -54.9(2) 3_666 . . . ?
Si8 O29 C89 C90 35.6(3) . . . . ?
Cs3 O29 C89 C90 -174.72(15) 3_666 . . . ?
Si8 O30 C93 C94 -38.4(3) . . . . ?
Si8 O30 C93 C95 -158.47(17) . . . . ?
Si8 O30 C93 C96 83.5(2) . . . . ?
Si9 O38 C97 C98 -72.1(3) . . . . ?
Si9 O38 C97 C99 49.9(3) . . . . ?
Si9 O38 C97 C100 169.27(16) . . . . ?
Si9 O36 C101 C204 -91.8(7) . . . . ?
Si9 O36 C101 C102 36.8(5) . . . . ?
Si9 O36 C101 C103 162.7(4) . . . . ?
Si9 O36 C101 C104 -82.7(3) . . . . ?
Si9 O36 C101 C202 37.7(7) . . . . ?
Si9 O36 C101 C203 143.2(7) . . . . ?
Si9 O37 C105 C106 -155.54(17) . . . . ?
Si9 O37 C105 C108 85.8(2) . . . . ?
Si9 O37 C105 C107 -36.7(3) . . . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.062

