#------------------------------------------------------------------------------
#$Date: 2022-04-02 00:51:36 +0200 (Sat 02 de Apr de 2022) $
#$Revision: 274215 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709914
loop_
_publ_author_name
'Pérez-Pérez, Jovana'
'Hernández-Balderas, Uvaldo'
'Martínez-Otero, Diego'
'Moya-Cabrera, Mónica'
'Jancik, Vojtech'
_publ_section_title
;
 Hetero-bimetallic alkali titanosilicates [MOTi{OSi(OtBu)3}3]2 (M =
 Li--Cs) with terminal Ti--O− groups
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00939K
_journal_year                    2022
_chemical_formula_moiety         'C72 H160 O26 Rb2 Si6 Ti2'
_chemical_formula_sum            'C72 H162 O26 Rb2 Si6 Ti2'
_chemical_formula_weight         1879.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9833(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8809(5)
_cell_length_b                   23.1419(8)
_cell_length_c                   16.9695(6)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.27
_cell_volume                     5184.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.182
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15821
_refine_ls_number_restraints     1540
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+1.6076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13014
_reflns_number_total             15821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00939k2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709914
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.809
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'
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 . . .
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'
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_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_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) . . . . ?
