# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_C14Ph(OH)2cage
_database_code_depnum_ccdc_archive 'CCDC 2487573'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        C14Ph(OH)2cage
_chemical_name_common            C14Ph(OH)2cage
_chemical_melting_point          '201-202 oC'
_chemical_formula_moiety         'C48 H88 O2 Si2'
_chemical_formula_sum            'C48 H88 O2 Si2'
_chemical_formula_weight         753.36

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      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                   25.0565(10)
_cell_length_b                   12.0044(5)
_cell_length_c                   18.4091(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.657(2)
_cell_angle_gamma                90
_cell_volume                     4811.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6254
_cell_measurement_theta_min      4.2054
_cell_measurement_theta_max      69.1289

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.96

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            35244
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.205
_diffrn_reflns_theta_max         72.566
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4748
_reflns_number_gt                3572
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'Sir-2019 (IUCr, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'


_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4748
_refine_ls_number_parameters     390
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1201
_refine_ls_wR_factor_ref         0.3871
_refine_ls_wR_factor_gt          0.3672
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_restrained_S_all      1.574
_refine_ls_shift/su_max          0.000
_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 0.34771(4) 0.46833(10) 0.12736(7) 0.0806(5) Uani 1 1 d . . . . .
O1 O 0.4283(2) 0.4168(6) 0.3291(3) 0.0851(16) Uani 0.5 1 d . . P . .
H1 H 0.436274 0.460882 0.368617 0.128 Uiso 0.5 1 calc R U P . .
O2 O 0.4523(3) 0.4248(6) 0.0792(3) 0.0846(15) Uani 0.5 1 d . . P . .
H2 H 0.462041 0.359074 0.075009 0.127 Uiso 0.5 1 calc R U P . .
C1 C 0.43367(18) 0.4785(3) 0.1987(3) 0.0791(11) Uani 1 1 d . . . . .
C2 C 0.4586(3) 0.4504(6) 0.2881(5) 0.0597(16) Uani 0.5 1 d . . P . .
C3 C 0.4770(4) 0.4519(7) 0.1615(5) 0.0613(17) Uani 0.5 1 d . . P . .
C4 C 0.4690(4) 0.5128(10) 0.2771(5) 0.079(2) Uani 0.5 1 d . . P . .
H4 H 0.447519 0.545020 0.302388 0.095 Uiso 0.5 1 calc R U P . .
C5 C 0.4680(4) 0.5086(9) 0.1727(5) 0.0701(18) Uani 0.5 1 d . . P . .
H5 H 0.450485 0.529887 0.115686 0.084 Uiso 0.5 1 calc R U P . .
C6 C 0.32660(16) 0.3226(3) 0.0934(2) 0.0709(9) Uani 1 1 d . . . . .
H6A H 0.281514 0.315531 0.068318 0.085 Uiso 1 1 calc R U . . .
H6B H 0.336657 0.307277 0.048740 0.085 Uiso 1 1 calc R U . . .
C7 C 0.3568(2) 0.2317(4) 0.1606(2) 0.0812(11) Uani 1 1 d . . . . .
H7A H 0.401866 0.235164 0.183749 0.097 Uiso 1 1 calc R U . . .
H7B H 0.348467 0.248016 0.206723 0.097 Uiso 1 1 calc R U . . .
C8 C 0.3355(3) 0.1162(4) 0.1299(3) 0.1025(16) Uani 1 1 d . . . . .
H8A H 0.335830 0.102089 0.077113 0.123 Uiso 1 1 calc R U . A 1
H8B H 0.293387 0.104062 0.120165 0.123 Uiso 1 1 calc R U . A 1
C9 C 0.3841(5) 0.0358(7) 0.2039(5) 0.070(2) Uani 0.537(13) 1 d . . P B 1
H9A H 0.426561 0.057058 0.219036 0.084 Uiso 0.537(13) 1 calc R U P B 1
H9B H 0.379621 0.044068 0.254070 0.084 Uiso 0.537(13) 1 calc R U P B 1
C10 C 0.3721(4) -0.0854(6) 0.1739(5) 0.079(3) Uani 0.537(13) 1 d . . P B 1
H10A H 0.372794 -0.097369 0.121153 0.095 Uiso 0.537(13) 1 calc R U P B 1
H10B H 0.334087 -0.116440 0.169725 0.095 Uiso 0.537(13) 1 calc R U P B 1
C11 C 0.4329(6) -0.1268(11) 0.2544(6) 0.087(3) Uani 0.537(13) 1 d . . P B 1
H11A H 0.435082 -0.074444 0.297373 0.104 Uiso 0.537(13) 1 calc R U P B 1
H11B H 0.418763 -0.197798 0.266577 0.104 Uiso 0.537(13) 1 calc R U P B 1
C109 C 0.3483(6) 0.0116(8) 0.1806(6) 0.080(3) Uani 0.463(13) 1 d . . P B 2
H10C H 0.344366 0.024458 0.230871 0.096 Uiso 0.463(13) 1 calc R U P B 2
H10D H 0.320074 -0.049146 0.147072 0.096 Uiso 0.463(13) 1 calc R U P B 2
C110 C 0.4119(5) -0.0146(9) 0.2035(6) 0.079(3) Uani 0.463(13) 1 d . . P B 2
H11C H 0.441969 0.032190 0.250160 0.095 Uiso 0.463(13) 1 calc R U P B 2
H11D H 0.419050 -0.009032 0.155352 0.095 Uiso 0.463(13) 1 calc R U P B 2
C111 C 0.4116(6) -0.1708(9) 0.2379(7) 0.077(3) Uani 0.463(13) 1 d . . P B 2
H11E H 0.396664 -0.181808 0.278128 0.093 Uiso 0.463(13) 1 calc R U P B 2
H11F H 0.394228 -0.225859 0.191903 0.093 Uiso 0.463(13) 1 calc R U P B 2
C12 C 0.4891(3) -0.1473(3) 0.2818(3) 0.0944(15) Uani 1 1 d . . . . .
H12A H 0.498286 -0.221182 0.309207 0.113 Uiso 1 1 calc R U . B 1
H12B H 0.513450 -0.091531 0.325353 0.113 Uiso 1 1 calc R U . B 1
C13 C 0.3249(2) 0.5555(5) 0.0295(4) 0.1135(19) Uani 1 1 d . . . . .
H13A H 0.349127 0.529070 0.003716 0.136 Uiso 1 1 calc R U . . .
H13B H 0.281156 0.540180 -0.010764 0.136 Uiso 1 1 calc R U . . .
C14 C 0.3326(3) 0.6762(6) 0.0398(4) 0.126(2) Uani 1 1 d . . . . .
H14A H 0.373651 0.691065 0.088409 0.151 Uiso 1 1 calc R U . . .
H14B H 0.301811 0.704726 0.054051 0.151 Uiso 1 1 calc R U . . .
C15 C 0.3269(3) 0.7409(7) -0.0313(5) 0.133(2) Uani 1 1 d . U . . .
H15A H 0.312748 0.816368 -0.027060 0.160 Uiso 1 1 calc R U . C 3
H15B H 0.293558 0.706610 -0.082633 0.160 Uiso 1 1 calc R U . C 3
C16 C 0.3851(12) 0.757(3) -0.0458(15) 0.233(9) Uani 0.628(9) 1 d . U P D 3
H16A H 0.422150 0.735485 0.007063 0.279 Uiso 0.628(9) 1 calc R U P D 3
H16B H 0.380574 0.700913 -0.088189 0.279 Uiso 0.628(9) 1 calc R U P D 3
C17 C 0.3978(10) 0.861(2) -0.0710(14) 0.210(8) Uani 0.628(9) 1 d . U P D 3
H17A H 0.361209 0.883175 -0.124083 0.251 Uiso 0.628(9) 1 calc R U P D 3
H17B H 0.403715 0.917183 -0.028453 0.251 Uiso 0.628(9) 1 calc R U P D 3
C18 C 0.4474(7) 0.8640(15) -0.0824(10) 0.156(5) Uani 0.628(9) 1 d . U P D 3
H18A H 0.446163 0.934092 -0.111511 0.187 Uiso 0.628(9) 1 calc R U P D 3
H18B H 0.444531 0.801399 -0.119174 0.187 Uiso 0.628(9) 1 calc R U P D 3
C19 C 0.4918(7) 0.8570(14) 0.5029(9) 0.131(4) Uani 0.628(9) 1 d . . P D 3
H19A H 0.490542 0.914747 0.463623 0.158 Uiso 0.628(9) 1 calc R U P D 3
H19B H 0.488558 0.783461 0.476701 0.158 Uiso 0.628(9) 1 calc R U P D 3
C20 C 0.4381(5) 0.8723(10) 0.5154(6) 0.108(3) Uani 0.628(9) 1 d . . P D 3
H20A H 0.440647 0.816333 0.556525 0.130 Uiso 0.628(9) 1 calc R U P D 3
H20B H 0.441133 0.946805 0.540236 0.130 Uiso 0.628(9) 1 calc R U P D 3
C21 C 0.3770(5) 0.8626(9) 0.4395(5) 0.097(2) Uani 0.628(9) 1 d . . P D 3
H21A H 0.374062 0.918731 0.398234 0.117 Uiso 0.628(9) 1 calc R U P D 3
H21B H 0.345063 0.880428 0.454430 0.117 Uiso 0.628(9) 1 calc R U P D 3
C22 C 0.3636(5) 0.7491(10) 0.3989(6) 0.086(2) Uani 0.628(9) 1 d . . P D 3
H22A H 0.392999 0.733837 0.378818 0.103 Uiso 0.628(9) 1 calc R U P D 3
H22B H 0.369915 0.691850 0.441126 0.103 Uiso 0.628(9) 1 calc R U P D 3
C23 C 0.2993(4) 0.7398(8) 0.3268(6) 0.089(2) Uani 0.628(9) 1 d . . P D 3
H23A H 0.292867 0.799283 0.285935 0.107 Uiso 0.628(9) 1 calc R U P D 3
H23B H 0.270258 0.753342 0.347618 0.107 Uiso 0.628(9) 1 calc R U P D 3
C24 C 0.2837(5) 0.6275(11) 0.2813(7) 0.085(2) Uani 0.628(9) 1 d . . P D 3
H24A H 0.294236 0.567060 0.322807 0.102 Uiso 0.628(9) 1 calc R U P D 3
H24B H 0.238915 0.624083 0.242146 0.102 Uiso 0.628(9) 1 calc R U P D 3
C25 C 0.3172(3) 0.6077(5) 0.2330(4) 0.0709(16) Uani 0.628(9) 1 d . . P D 3
H25A H 0.362006 0.609535 0.272432 0.085 Uiso 0.628(9) 1 calc R U P D 3
H25B H 0.307422 0.669076 0.192455 0.085 Uiso 0.628(9) 1 calc R U P D 3
C26 C 0.3011(4) 0.4978(8) 0.1864(6) 0.080(2) Uani 0.628(9) 1 d . . P D 3
H26A H 0.256628 0.497468 0.145064 0.096 Uiso 0.628(9) 1 calc R U P D 3
H26B H 0.308985 0.436702 0.226547 0.096 Uiso 0.628(9) 1 calc R U P D 3
C116 C 0.3866(5) 0.7154(12) -0.0301(7) 0.076(3) Uani 0.372(9) 1 d . . P D 4
H11G H 0.421621 0.727920 0.026816 0.091 Uiso 0.372(9) 1 calc R U P D 4
H11H H 0.387077 0.636303 -0.044939 0.091 Uiso 0.372(9) 1 calc R U P D 4
C117 C 0.3928(7) 0.7882(11) -0.0905(7) 0.080(3) Uani 0.372(9) 1 d . . P D 4
H11I H 0.388383 0.866548 -0.077558 0.096 Uiso 0.372(9) 1 calc R U P D 4
H11J H 0.358291 0.771895 -0.147170 0.096 Uiso 0.372(9) 1 calc R U P D 4
C118 C 0.4512(7) 0.7779(15) -0.0927(8) 0.095(4) Uani 0.372(9) 1 d . . P D 4
H11K H 0.451975 0.836298 -0.130109 0.114 Uiso 0.372(9) 1 calc R U P D 4
H11L H 0.451652 0.704769 -0.117136 0.114 Uiso 0.372(9) 1 calc R U P D 4
C119 C 0.4896(7) 0.7885(13) 0.5057(8) 0.080(3) Uani 0.372(9) 1 d . . P D 4
H11M H 0.486969 0.724241 0.470465 0.096 Uiso 0.372(9) 1 calc R U P D 4
H11N H 0.492015 0.857166 0.477706 0.096 Uiso 0.372(9) 1 calc R U P D 4
C120 C 0.4304(7) 0.7927(16) 0.5137(9) 0.098(4) Uani 0.372(9) 1 d . . P D 4
H12C H 0.430293 0.862746 0.541978 0.118 Uiso 0.372(9) 1 calc R U P D 4
H12D H 0.431181 0.729830 0.549009 0.118 Uiso 0.372(9) 1 calc R U P D 4
C121 C 0.3696(7) 0.7861(18) 0.4262(10) 0.080(4) Uani 0.372(9) 1 d . . P D 4
H12E H 0.334729 0.808323 0.433991 0.096 Uiso 0.372(9) 1 calc R U P D 4
H12F H 0.372541 0.841146 0.388333 0.096 Uiso 0.372(9) 1 calc R U P D 4
C122 C 0.3559(6) 0.6775(15) 0.3854(8) 0.082(3) Uani 0.372(9) 1 d . . P D 4
H12G H 0.359806 0.620405 0.426605 0.098 Uiso 0.372(9) 1 calc R U P D 4
H12H H 0.387181 0.660903 0.369064 0.098 Uiso 0.372(9) 1 calc R U P D 4
C123 C 0.2935(7) 0.6664(19) 0.3095(10) 0.083(4) Uani 0.372(9) 1 d . . P D 4
H12I H 0.292722 0.712239 0.264275 0.099 Uiso 0.372(9) 1 calc R U P D 4
H12J H 0.262893 0.698092 0.322800 0.099 Uiso 0.372(9) 1 calc R U P D 4
C124 C 0.2737(6) 0.5504(15) 0.2767(9) 0.085(3) Uani 0.372(9) 1 d . . P D 4
H12K H 0.230592 0.552923 0.230532 0.102 Uiso 0.372(9) 1 calc R U P D 4
H12L H 0.274747 0.503801 0.321773 0.102 Uiso 0.372(9) 1 calc R U P D 4
C125 C 0.3144(5) 0.4933(10) 0.2438(9) 0.076(3) Uani 0.372(9) 1 d . . P D 4
H12M H 0.356939 0.487281 0.291012 0.091 Uiso 0.372(9) 1 calc R U P D 4
H12N H 0.298943 0.416705 0.225571 0.091 Uiso 0.372(9) 1 calc R U P D 4
C126 C 0.3160(6) 0.5507(13) 0.1747(8) 0.076(3) Uani 0.372(9) 1 d . . P D 4
H12O H 0.340451 0.619837 0.195988 0.092 Uiso 0.372(9) 1 calc R U P D 4
H12P H 0.273694 0.572063 0.132280 0.092 Uiso 0.372(9) 1 calc R U P D 4


_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 C126 1.747(12) . ?
Si1 C6 1.845(4) . ?
Si1 C1 1.892(4) . ?
Si1 C13 1.910(6) . ?
Si1 C26 1.982(9) . ?
O1 C2 1.369(9) . ?
O1 H1 0.8400 . ?
O2 C3 1.363(9) . ?
O2 H2 0.8400 . ?
C1 C5 1.228(9) . ?
C1 C4 1.332(9) . ?
C1 C2 1.482(8) . ?
C1 C3 1.575(9) . ?
C2 C3 1.409(11) 2_655 ?
C2 C5 1.755(12) 2_655 ?
C3 C4 1.460(12) 2_655 ?
C4 C5 1.381(11) 2_655 ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.538(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.493(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C109 1.502(10) . ?
C8 C9 1.621(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.532(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.591(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.262(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C109 C110 1.466(17) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C111 1.980(14) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C12 1.716(13) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C12 C12 1.518(8) 2_655 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.461(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.468(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C116 1.515(14) . ?
C15 C16 1.62(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.43(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.36(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.50(2) 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.485(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.481(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.510(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C116 C117 1.483(14) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 C118 1.49(2) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 C119 1.56(2) 2_655 ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 C120 1.560(18) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C120 C121 1.58(2) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.46(2) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.50(2) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.50(2) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C124 C125 1.577(16) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C125 C126 1.47(2) . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?

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
C126 Si1 C6 125.5(6) . . ?
C126 Si1 C1 105.1(4) . . ?
C6 Si1 C1 109.48(16) . . ?
C126 Si1 C13 99.3(5) . . ?
C6 Si1 C13 107.4(2) . . ?
C1 Si1 C13 109.0(2) . . ?
C6 Si1 C26 101.9(3) . . ?
C1 Si1 C26 112.7(3) . . ?
C13 Si1 C26 115.9(4) . . ?
C2 O1 H1 109.5 . . ?
C3 O2 H2 109.5 . . ?
C5 C1 C4 96.6(6) . . ?
C5 C1 C2 120.6(5) . . ?
C4 C1 C2 34.6(5) . . ?
C5 C1 C3 28.9(5) . . ?
C4 C1 C3 107.6(5) . . ?
C2 C1 C3 115.7(5) . . ?
C5 C1 Si1 121.7(4) . . ?
C4 C1 Si1 133.6(5) . . ?
C2 C1 Si1 117.7(4) . . ?
C3 C1 Si1 118.5(4) . . ?
O1 C2 C3 114.0(6) . 2_655 ?
O1 C2 C1 129.5(6) . . ?
C3 C2 C1 116.4(6) 2_655 . ?
O1 C2 C5 130.1(6) . 2_655 ?
C3 C2 C5 25.5(4) 2_655 2_655 ?
C1 C2 C5 98.4(5) . 2_655 ?
O2 C3 C2 118.0(7) . 2_655 ?
O2 C3 C4 135.8(7) . 2_655 ?
C2 C3 C4 34.4(4) 2_655 2_655 ?
O2 C3 C1 120.1(6) . . ?
C2 C3 C1 121.8(6) 2_655 . ?
C4 C3 C1 97.9(6) 2_655 . ?
C1 C4 C5 129.9(7) . 2_655 ?
C1 C4 H4 115.1 . . ?
C5 C4 H4 115.1 2_655 . ?
C1 C5 C4 122.7(6) . 2_655 ?
C1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 2_655 . ?
C7 C6 Si1 117.1(3) . . ?
C7 C6 H6A 108.0 . . ?
Si1 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
Si1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 114.4(4) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C109 128.0(6) . . ?
C7 C8 C9 104.8(5) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C10 C9 C8 109.3(7) . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 C11 92.0(8) . . ?
C9 C10 H10A 113.3 . . ?
C11 C10 H10A 113.3 . . ?
C9 C10 H10B 113.3 . . ?
C11 C10 H10B 113.3 . . ?
H10A C10 H10B 110.6 . . ?
C12 C11 C10 142.8(9) . . ?
C12 C11 H11A 101.2 . . ?
C10 C11 H11A 101.2 . . ?
C12 C11 H11B 101.2 . . ?
C10 C11 H11B 101.2 . . ?
H11A C11 H11B 104.5 . . ?
C110 C109 C8 103.0(9) . . ?
C110 C109 H10C 111.2 . . ?
C8 C109 H10C 111.2 . . ?
C110 C109 H10D 111.2 . . ?
C8 C109 H10D 111.2 . . ?
H10C C109 H10D 109.1 . . ?
C109 C110 C111 96.9(7) . . ?
C109 C110 H11C 112.4 . . ?
C111 C110 H11C 112.4 . . ?
C109 C110 H11D 112.4 . . ?
C111 C110 H11D 112.4 . . ?
H11C C110 H11D 109.9 . . ?
C12 C111 C110 79.2(6) . . ?
C12 C111 H11E 115.4 . . ?
C110 C111 H11E 115.4 . . ?
C12 C111 H11F 115.4 . . ?
C110 C111 H11F 115.4 . . ?
H11E C111 H11F 112.4 . . ?
C11 C12 C12 116.7(7) . 2_655 ?
C12 C12 C111 113.2(7) 2_655 . ?
C11 C12 H12A 108.1 . . ?
C12 C12 H12A 108.1 2_655 . ?
C11 C12 H12B 108.1 . . ?
C12 C12 H12B 108.1 2_655 . ?
H12A C12 H12B 107.3 . . ?
C14 C13 Si1 117.5(4) . . ?
C14 C13 H13A 107.9 . . ?
Si1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
Si1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 117.4(7) . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 C116 102.7(6) . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 H15A 107.1 . . ?
C16 C15 H15A 107.1 . . ?
C14 C15 H15B 107.1 . . ?
C16 C15 H15B 107.1 . . ?
H15A C15 H15B 106.8 . . ?
C17 C16 C15 121(2) . . ?
C17 C16 H16A 107.0 . . ?
C15 C16 H16A 107.0 . . ?
C17 C16 H16B 107.0 . . ?
C15 C16 H16B 107.0 . . ?
H16A C16 H16B 106.7 . . ?
C18 C17 C16 116(2) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 2_655 . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 2_655 . ?
H18A C18 H18B 107.6 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 2_655 . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 2_655 . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 115.9(8) . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C20 C21 C22 114.2(8) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 112.5(8) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 114.8(8) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 113.2(9) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 113.5(7) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 Si1 113.7(6) . . ?
C25 C26 H26A 108.8 . . ?
Si1 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
Si1 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C117 C116 C15 109.8(9) . . ?
C117 C116 H11G 109.7 . . ?
C15 C116 H11G 109.7 . . ?
C117 C116 H11H 109.7 . . ?
C15 C116 H11H 109.7 . . ?
H11G C116 H11H 108.2 . . ?
C116 C117 C118 116.2(11) . . ?
C116 C117 H11I 108.2 . . ?
C118 C117 H11I 108.2 . . ?
C116 C117 H11J 108.2 . . ?
C118 C117 H11J 108.2 . . ?
H11I C117 H11J 107.4 . . ?
C117 C118 C119 114.6(10) . 2_655 ?
C117 C118 H11K 108.6 . . ?
C119 C118 H11K 108.6 2_655 . ?
C117 C118 H11L 108.6 . . ?
C119 C118 H11L 108.6 2_655 . ?
H11K C118 H11L 107.6 . . ?
C118 C119 C120 111.9(10) 2_655 . ?
C118 C119 H11M 109.2 2_655 . ?
C120 C119 H11M 109.2 . . ?
C118 C119 H11N 109.2 2_655 . ?
C120 C119 H11N 109.2 . . ?
H11M C119 H11N 107.9 . . ?
C119 C120 C121 112.6(10) . . ?
C119 C120 H12C 109.1 . . ?
C121 C120 H12C 109.1 . . ?
C119 C120 H12D 109.1 . . ?
C121 C120 H12D 109.1 . . ?
H12C C120 H12D 107.8 . . ?
C122 C121 C120 115.7(14) . . ?
C122 C121 H12E 108.4 . . ?
C120 C121 H12E 108.4 . . ?
C122 C121 H12F 108.4 . . ?
C120 C121 H12F 108.4 . . ?
H12E C121 H12F 107.4 . . ?
C121 C122 C123 115.6(14) . . ?
C121 C122 H12G 108.4 . . ?
C123 C122 H12G 108.4 . . ?
C121 C122 H12H 108.4 . . ?
C123 C122 H12H 108.4 . . ?
H12G C122 H12H 107.4 . . ?
C122 C123 C124 116.3(15) . . ?
C122 C123 H12I 108.2 . . ?
C124 C123 H12I 108.2 . . ?
C122 C123 H12J 108.2 . . ?
C124 C123 H12J 108.2 . . ?
H12I C123 H12J 107.4 . . ?
C123 C124 C125 114.1(12) . . ?
C123 C124 H12K 108.7 . . ?
C125 C124 H12K 108.7 . . ?
C123 C124 H12L 108.7 . . ?
C125 C124 H12L 108.7 . . ?
H12K C124 H12L 107.6 . . ?
C126 C125 C124 115.5(10) . . ?
C126 C125 H12M 108.4 . . ?
C124 C125 H12M 108.4 . . ?
C126 C125 H12N 108.4 . . ?
C124 C125 H12N 108.4 . . ?
H12M C125 H12N 107.5 . . ?
C125 C126 Si1 112.5(9) . . ?
C125 C126 H12O 109.1 . . ?
Si1 C126 H12O 109.1 . . ?
C125 C126 H12P 109.1 . . ?
Si1 C126 H12P 109.1 . . ?
H12O C126 H12P 107.8 . . ?

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
C126 Si1 C1 C5 -124.9(9) . . . . ?
C6 Si1 C1 C5 97.9(7) . . . . ?
C13 Si1 C1 C5 -19.2(7) . . . . ?
C26 Si1 C1 C5 -149.4(8) . . . . ?
C126 Si1 C1 C4 15.8(10) . . . . ?
C6 Si1 C1 C4 -121.4(8) . . . . ?
C13 Si1 C1 C4 121.5(9) . . . . ?
C26 Si1 C1 C4 -8.7(9) . . . . ?
C126 Si1 C1 C2 54.2(7) . . . . ?
C6 Si1 C1 C2 -82.9(4) . . . . ?
C13 Si1 C1 C2 159.9(4) . . . . ?
C26 Si1 C1 C2 29.8(5) . . . . ?
C126 Si1 C1 C3 -158.2(7) . . . . ?
C6 Si1 C1 C3 64.6(5) . . . . ?
C13 Si1 C1 C3 -52.5(5) . . . . ?
C26 Si1 C1 C3 177.3(5) . . . . ?
C5 C1 C2 O1 179.2(9) . . . . ?
C4 C1 C2 O1 127.6(12) . . . . ?
C3 C1 C2 O1 -148.4(8) . . . . ?
Si1 C1 C2 O1 0.0(10) . . . . ?
C5 C1 C2 C3 -4.7(10) . . . 2_655 ?
C4 C1 C2 C3 -56.3(8) . . . 2_655 ?
C3 C1 C2 C3 27.7(7) . . . 2_655 ?
Si1 C1 C2 C3 176.1(5) . . . 2_655 ?
C5 C1 C2 C5 14.4(7) . . . 2_655 ?
C4 C1 C2 C5 -37.2(7) . . . 2_655 ?
C3 C1 C2 C5 46.8(6) . . . 2_655 ?
Si1 C1 C2 C5 -164.8(4) . . . 2_655 ?
C5 C1 C3 O2 -103.1(13) . . . . ?
C4 C1 C3 O2 -173.9(9) . . . . ?
C2 C1 C3 O2 149.7(7) . . . . ?
Si1 C1 C3 O2 1.5(9) . . . . ?
C5 C1 C3 C2 79.7(11) . . . 2_655 ?
C4 C1 C3 C2 8.9(9) . . . 2_655 ?
C2 C1 C3 C2 -27.5(8) . . . 2_655 ?
Si1 C1 C3 C2 -175.6(6) . . . 2_655 ?
C5 C1 C3 C4 53.2(9) . . . 2_655 ?
C4 C1 C3 C4 -17.6(6) . . . 2_655 ?
C2 C1 C3 C4 -54.0(7) . . . 2_655 ?
Si1 C1 C3 C4 157.8(5) . . . 2_655 ?
C5 C1 C4 C5 -39.1(13) . . . 2_655 ?
C2 C1 C4 C5 98.1(16) . . . 2_655 ?
C3 C1 C4 C5 -11.8(15) . . . 2_655 ?
Si1 C1 C4 C5 173.7(9) . . . 2_655 ?
C4 C1 C5 C4 29.9(11) . . . 2_655 ?
C2 C1 C5 C4 3.3(14) . . . 2_655 ?
C3 C1 C5 C4 -85.1(14) . . . 2_655 ?
Si1 C1 C5 C4 -177.6(9) . . . 2_655 ?
C126 Si1 C6 C7 -82.1(5) . . . . ?
C1 Si1 C6 C7 44.1(3) . . . . ?
C13 Si1 C6 C7 162.3(3) . . . . ?
C26 Si1 C6 C7 -75.5(4) . . . . ?
Si1 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C109 -170.2(8) . . . . ?
C6 C7 C8 C9 167.2(4) . . . . ?
C7 C8 C9 C10 -172.0(6) . . . . ?
C8 C9 C10 C11 171.4(7) . . . . ?
C9 C10 C11 C12 -93.1(19) . . . . ?
C7 C8 C109 C110 -76.2(9) . . . . ?
C8 C109 C110 C111 -164.1(6) . . . . ?
C10 C11 C12 C12 -10(2) . . . 2_655 ?
C110 C111 C12 C12 -75.1(5) . . . 2_655 ?
Si1 C13 C14 C15 168.1(5) . . . . ?
C13 C14 C15 C116 -74.3(10) . . . . ?
C13 C14 C15 C16 -84.7(16) . . . . ?
C14 C15 C16 C17 -138.7(19) . . . . ?
C15 C16 C17 C18 -179.2(19) . . . . ?
C16 C17 C18 C19 -71(3) . . . 2_655 ?
C18 C19 C20 C21 -178.1(11) 2_655 . . . ?
C19 C20 C21 C22 63.1(13) . . . . ?
C20 C21 C22 C23 174.9(7) . . . . ?
C21 C22 C23 C24 178.2(8) . . . . ?
C22 C23 C24 C25 -69.0(10) . . . . ?
C23 C24 C25 C26 -178.8(7) . . . . ?
C24 C25 C26 Si1 -177.3(6) . . . . ?
C14 C15 C116 C117 -171.4(10) . . . . ?
C15 C116 C117 C118 176.3(11) . . . . ?
C116 C117 C118 C119 -51.7(18) . . . 2_655 ?
C118 C119 C120 C121 -171.8(14) 2_655 . . . ?
C119 C120 C121 C122 72.5(17) . . . . ?
C120 C121 C122 C123 170.6(12) . . . . ?
C121 C122 C123 C124 -168.3(12) . . . . ?
C122 C123 C124 C125 -64.1(16) . . . . ?
C123 C124 C125 C126 -60.3(16) . . . . ?
C124 C125 C126 Si1 -167.0(10) . . . . ?
C6 Si1 C126 C125 48.4(11) . . . . ?
C1 Si1 C126 C125 -79.7(11) . . . . ?
C13 Si1 C126 C125 167.6(9) . . . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_C14Ph(OEt)2cage
_database_code_depnum_ccdc_archive 'CCDC 2487575'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        C14Ph(OEt)2cage
_chemical_name_common            C14Ph(OEt)2cage
_chemical_melting_point          '135-136 oC'
_chemical_formula_moiety         'C52 H96 O2 Si2'
_chemical_formula_sum            'C52 H96 O2 Si2'
_chemical_formula_weight         809.46

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                   12.0393(4)
_cell_length_b                   13.6446(5)
_cell_length_c                   19.0933(8)
_cell_angle_alpha                71.110(2)
_cell_angle_beta                 85.826(2)
_cell_angle_gamma                63.846(2)
_cell_volume                     2654.68(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8438
_cell_measurement_theta_min      4.1915
_cell_measurement_theta_max      71.7581

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.94


_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            37109
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.817
_diffrn_reflns_theta_max         72.645
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10227
_reflns_number_gt                6542
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'Sir-2019 (IUCr, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10227
_refine_ls_number_parameters     543
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1344
_refine_ls_wR_factor_ref         0.4120
_refine_ls_wR_factor_gt          0.3835
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_restrained_S_all      1.537
_refine_ls_shift/su_max          0.000
_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 0.31496(11) 0.14309(11) 0.23203(9) 0.0854(5) Uani 1 1 d . . . . .
Si2 Si 0.79093(10) 0.26108(10) 0.24113(7) 0.0704(4) Uani 1 1 d . . . . .
O1 O 0.5906(3) -0.0025(2) 0.22030(17) 0.0743(8) Uani 1 1 d . . . . .
O2 O 0.7857(2) 0.0607(2) 0.20850(16) 0.0717(7) Uani 1 1 d . . . . .
C1 C 0.4511(4) 0.1750(4) 0.2376(3) 0.0716(10) Uani 1 1 d . . . . .
C2 C 0.5700(4) 0.1016(3) 0.2278(2) 0.0660(9) Uani 1 1 d . . . . .
C3 C 0.6688(4) 0.1311(3) 0.2233(2) 0.0659(9) Uani 1 1 d . . . . .
C4 C 0.6534(4) 0.2294(3) 0.2385(2) 0.0656(9) Uani 1 1 d . . . . .
C5 C 0.5361(4) 0.2998(4) 0.2516(3) 0.0747(11) Uani 1 1 d . . . . .
H5 H 0.523234 0.367147 0.262448 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4358(4) 0.2759(4) 0.2496(3) 0.0776(11) Uani 1 1 d . . . . .
H6 H 0.355430 0.328968 0.256510 0.093 Uiso 1 1 calc R U . . .
C7 C 0.1678(4) 0.2754(4) 0.2331(3) 0.0910(14) Uani 1 1 d . . . . .
H7A H 0.097762 0.254530 0.239620 0.109 Uiso 1 1 calc R U . . .
H7B H 0.176157 0.295654 0.277152 0.109 Uiso 1 1 calc R U . . .
C8 C 0.1342(5) 0.3816(5) 0.1654(4) 0.1013(16) Uani 1 1 d . . . . .
H8A H 0.203913 0.402893 0.158944 0.122 Uiso 1 1 calc R U . . .
H8B H 0.125697 0.361613 0.121319 0.122 Uiso 1 1 calc R U . . .
C9 C 0.0196(6) 0.4834(5) 0.1672(4) 0.1130(19) Uani 1 1 d . . . . .
H9A H 0.009888 0.545770 0.120117 0.136 Uiso 1 1 calc R U . . .
H9B H -0.049973 0.463711 0.165699 0.136 Uiso 1 1 calc R U . . .
C10 C -0.0001(7) 0.5329(7) 0.2258(6) 0.139(3) Uani 1 1 d . . . . .
H10A H 0.019556 0.469632 0.273752 0.167 Uiso 1 1 calc R U . . .
H10B H -0.089675 0.585519 0.222573 0.167 Uiso 1 1 calc R U . . .
C11 C 0.0693(14) 0.5969(11) 0.2279(6) 0.183(4) Uani 1 1 d . . . . .
H11A H 0.057518 0.652913 0.177424 0.219 Uiso 1 1 calc R U . . .
H11B H 0.158217 0.541056 0.236330 0.219 Uiso 1 1 calc R U . . .
C12 C 0.0462(9) 0.6635(9) 0.2820(7) 0.161(3) Uani 1 1 d . . . . .
H12A H -0.038948 0.727473 0.271713 0.193 Uiso 1 1 calc R U . . .
H12B H 0.054809 0.611761 0.333642 0.193 Uiso 1 1 calc R U . . .
C13 C 0.1365(17) 0.709(2) 0.2730(9) 0.291(11) Uani 1 1 d D . . . .
H13A H 0.171477 0.706965 0.224645 0.349 Uiso 1 1 calc R U . . .
H13B H 0.091805 0.791225 0.269902 0.349 Uiso 1 1 calc R U . . .
C14 C 0.2390(11) 0.6527(12) 0.3294(10) 0.233(7) Uani 1 1 d D . . . .
H14A H 0.285532 0.573171 0.327332 0.280 Uiso 1 1 calc R U . . .
H14B H 0.200648 0.645221 0.377254 0.280 Uiso 1 1 calc R U . . .
C15 C 0.3345(9) 0.6889(8) 0.3373(7) 0.176(4) Uani 1 1 d D . . . .
H15A H 0.315896 0.728110 0.375134 0.212 Uiso 1 1 calc R U . A 1
H15B H 0.344469 0.740102 0.289497 0.212 Uiso 1 1 calc R U . A 1
C16 C 0.4617(12) 0.5583(9) 0.3654(8) 0.154(5) Uani 0.69(2) 1 d D . P B 1
H16A H 0.458919 0.518178 0.418508 0.184 Uiso 0.69(2) 1 calc R U P B 1
H16B H 0.460085 0.510224 0.336589 0.184 Uiso 0.69(2) 1 calc R U P B 1
C116 C 0.446(2) 0.624(2) 0.3759(13) 0.113(7) Uani 0.31(2) 1 d . . P B 2
H11C H 0.434928 0.561691 0.415027 0.135 Uiso 0.31(2) 1 calc R U P B 2
H11D H 0.452391 0.673898 0.402046 0.135 Uiso 0.31(2) 1 calc R U P B 2
C17 C 0.5668(10) 0.5692(8) 0.3563(6) 0.153(3) Uani 1 1 d . . . . .
H17A H 0.562393 0.626081 0.379378 0.184 Uiso 1 1 calc R U . B 1
H17B H 0.573496 0.600728 0.302495 0.184 Uiso 1 1 calc R U . B 1
C18 C 0.6795(7) 0.4616(6) 0.3880(4) 0.1137(19) Uani 1 1 d . . . . .
H18A H 0.670894 0.432910 0.441799 0.136 Uiso 1 1 calc R U . . .
H18B H 0.749321 0.482534 0.383168 0.136 Uiso 1 1 calc R U . . .
C19 C 0.7200(5) 0.3599(5) 0.3597(3) 0.0898(13) Uani 1 1 d . . . . .
H19A H 0.655577 0.331666 0.369023 0.108 Uiso 1 1 calc R U . . .
H19B H 0.797472 0.296738 0.388967 0.108 Uiso 1 1 calc R U . . .
C20 C 0.7424(5) 0.3855(4) 0.2774(3) 0.0814(12) Uani 1 1 d . . . . .
H20A H 0.807357 0.413016 0.268390 0.098 Uiso 1 1 calc R U . . .
H20B H 0.665147 0.449377 0.248374 0.098 Uiso 1 1 calc R U . . .
C21 C 0.3206(6) 0.1151(7) 0.1379(5) 0.143(3) Uani 1 1 d . . . . .
H21A H 0.336850 0.174936 0.099268 0.172 Uiso 1 1 calc R U . . .
H21B H 0.391702 0.039473 0.142297 0.172 Uiso 1 1 calc R U . . .
C22 C 0.2068(7) 0.1149(9) 0.1122(6) 0.147(3) Uani 1 1 d . . . . .
H22A H 0.137713 0.193234 0.102508 0.176 Uiso 1 1 calc R U . . .
H22B H 0.185214 0.061407 0.153196 0.176 Uiso 1 1 calc R U . . .
C23 C 0.2151(8) 0.0810(8) 0.0442(5) 0.144(3) Uani 1 1 d D U . . .
H23A H 0.258934 -0.003870 0.055992 0.173 Uiso 1 1 calc R U . C 3
H23B H 0.131804 0.110445 0.019514 0.173 Uiso 1 1 calc R U . C 3
C24 C 0.270(4) 0.125(3) 0.0089(19) 0.284(16) Uani 0.625(14) 1 d D U P D 3
H24A H 0.322623 0.065440 -0.014103 0.341 Uiso 0.625(14) 1 calc R U P D 3
H24B H 0.327384 0.115910 0.047762 0.341 Uiso 0.625(14) 1 calc R U P D 3
C25 C 0.2642(12) 0.2403(9) -0.0543(8) 0.122(3) Uani 0.625(14) 1 d . U P D 3
H25A H 0.254419 0.302320 -0.034668 0.147 Uiso 0.625(14) 1 calc R U P D 3
H25B H 0.203204 0.270329 -0.097033 0.147 Uiso 0.625(14) 1 calc R U P D 3
C26 C 0.4026(18) 0.1656(14) -0.0686(10) 0.160(5) Uani 0.625(14) 1 d D U P D 3
H26A H 0.446724 0.107467 -0.020590 0.192 Uiso 0.625(14) 1 calc R U P D 3
H26B H 0.400552 0.123149 -0.101462 0.192 Uiso 0.625(14) 1 calc R U P D 3
C124 C 0.1834(16) 0.1898(13) -0.0335(11) 0.131(5) Uani 0.375(14) 1 d D U P D 4
H12C H 0.142165 0.185772 -0.074792 0.158 Uiso 0.375(14) 1 calc R U P D 4
H12D H 0.142173 0.267167 -0.027610 0.158 Uiso 0.375(14) 1 calc R U P D 4
C125 C 0.332(3) 0.136(2) -0.0321(14) 0.159(7) Uani 0.375(14) 1 d D U P D 4
H12E H 0.372153 0.107157 0.018629 0.191 Uiso 0.375(14) 1 calc R U P D 4
H12F H 0.367385 0.074676 -0.055310 0.191 Uiso 0.375(14) 1 calc R U P D 4
C126 C 0.337(3) 0.250(2) -0.0813(15) 0.162(8) Uani 0.375(14) 1 d D U P D 4
H12G H 0.305656 0.307159 -0.054326 0.194 Uiso 0.375(14) 1 calc R U P D 4
H12H H 0.282800 0.283467 -0.127623 0.194 Uiso 0.375(14) 1 calc R U P D 4
C27 C 0.4736(13) 0.2279(12) -0.1011(10) 0.223(6) Uani 1 1 d D U . . .
H27A H 0.547893 0.176724 -0.119864 0.268 Uiso 1 1 calc R U . D 3
H27B H 0.423007 0.294406 -0.144528 0.268 Uiso 1 1 calc R U . D 3
C28 C 0.5133(14) 0.2697(10) -0.0538(13) 0.321(13) Uani 1 1 d D . . . .
H28A H 0.527000 0.215509 -0.002540 0.385 Uiso 1 1 calc R U . . .
H28B H 0.444889 0.344868 -0.054285 0.385 Uiso 1 1 calc R U . . .
C29 C 0.6442(16) 0.2881(13) -0.0744(6) 0.216(6) Uani 1 1 d . . . . .
H29A H 0.718308 0.212271 -0.059201 0.260 Uiso 1 1 calc R U . . .
H29B H 0.642159 0.325011 -0.128614 0.260 Uiso 1 1 calc R U . . .
C30 C 0.6508(11) 0.3610(9) -0.0349(7) 0.179(4) Uani 1 1 d . . . . .
H30A H 0.626317 0.335354 0.015919 0.215 Uiso 1 1 calc R U . . .
H30B H 0.587141 0.440797 -0.059694 0.215 Uiso 1 1 calc R U . . .
C31 C 0.7692(11) 0.3664(9) -0.0278(4) 0.154(3) Uani 1 1 d . . . . .
H31A H 0.795904 0.389051 -0.078330 0.184 Uiso 1 1 calc R U . . .
H31B H 0.832340 0.287401 -0.000755 0.184 Uiso 1 1 calc R U . . .
C32 C 0.7716(9) 0.4466(7) 0.0108(4) 0.132(2) Uani 1 1 d . . . . .
H32A H 0.710599 0.526393 -0.016597 0.158 Uiso 1 1 calc R U . . .
H32B H 0.854817 0.444868 0.008193 0.158 Uiso 1 1 calc R U . . .
C33 C 0.7424(7) 0.4174(6) 0.0921(3) 0.1087(17) Uani 1 1 d . . . . .
H33A H 0.734085 0.480451 0.110138 0.130 Uiso 1 1 calc R U . . .
H33B H 0.661206 0.414991 0.094836 0.130 Uiso 1 1 calc R U . . .
C34 C 0.8385(5) 0.3037(5) 0.1439(3) 0.0848(13) Uani 1 1 d . . . . .
H34A H 0.917092 0.309542 0.146364 0.102 Uiso 1 1 calc R U . . .
H34B H 0.854748 0.241793 0.122677 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3237(5) 0.0177(5) 0.3123(4) 0.0991(17) Uani 1 1 d . . . . .
H35A H 0.253885 0.001136 0.305262 0.119 Uiso 1 1 calc R U . . .
H35B H 0.401698 -0.050582 0.312272 0.119 Uiso 1 1 calc R U . . .
C36 C 0.3196(8) 0.0325(7) 0.3844(5) 0.132(2) Uani 1 1 d . . . . .
H36A H 0.236036 0.093830 0.385625 0.158 Uiso 1 1 calc R U . . .
H36B H 0.379524 0.063350 0.386296 0.158 Uiso 1 1 calc R U . . .
C37 C 0.3463(8) -0.0726(8) 0.4596(6) 0.156(3) Uani 1 1 d . . . . .
H37A H 0.318163 -0.043004 0.501851 0.187 Uiso 1 1 calc R U . . .
H37B H 0.300313 -0.115967 0.456145 0.187 Uiso 1 1 calc R U . . .
C38 C 0.4811(12) -0.1492(10) 0.4713(7) 0.194(5) Uani 1 1 d . . . . .
H38A H 0.505487 -0.170422 0.425661 0.233 Uiso 1 1 calc R U . . .
H38B H 0.522338 -0.101448 0.473619 0.233 Uiso 1 1 calc R U . . .
C39 C 0.5344(10) -0.2511(10) 0.5310(6) 0.171(4) Uani 1 1 d D . . . .
H39A H 0.523113 -0.229986 0.576805 0.205 Uiso 1 1 calc R U . . .
H39B H 0.485909 -0.294841 0.533745 0.205 Uiso 1 1 calc R U . . .
C40 C 0.6558(13) -0.3241(13) 0.5323(9) 0.257(9) Uani 1 1 d D . . . .
H40A H 0.657841 -0.360981 0.494992 0.308 Uiso 1 1 calc R U . . .
H40B H 0.673973 -0.385352 0.581109 0.308 Uiso 1 1 calc R U . . .
C41 C 0.7585(14) -0.3057(14) 0.5229(12) 0.315(13) Uani 1 1 d D . . . .
H41A H 0.733306 -0.235181 0.478836 0.378 Uiso 1 1 calc R U . . .
H41B H 0.762808 -0.280867 0.565516 0.378 Uiso 1 1 calc R U . . .
C42 C 0.8797(14) -0.3700(11) 0.5146(7) 0.198(5) Uani 1 1 d . . . . .
H42A H 0.888952 -0.376363 0.464129 0.237 Uiso 1 1 calc R U . . .
H42B H 0.910559 -0.448690 0.551260 0.237 Uiso 1 1 calc R U . . .
C43 C 0.9511(9) -0.3106(7) 0.5268(6) 0.159(3) Uani 1 1 d D . . . .
H43A H 1.040307 -0.365596 0.537103 0.191 Uiso 1 1 calc R U . . .
H43B H 0.923122 -0.285518 0.570824 0.191 Uiso 1 1 calc R U . . .
C44 C 0.9346(9) -0.2064(7) 0.4601(4) 0.131(2) Uani 1 1 d . . . . .
H44A H 0.963946 -0.231991 0.416359 0.157 Uiso 1 1 calc R U . . .
H44B H 0.845144 -0.152478 0.449218 0.157 Uiso 1 1 calc R U . . .
C45 C 1.0012(9) -0.1459(6) 0.4710(4) 0.142(3) Uani 1 1 d . . . . .
H45A H 1.084967 -0.204467 0.494421 0.170 Uiso 1 1 calc R U . . .
H45B H 0.958330 -0.106411 0.507289 0.170 Uiso 1 1 calc R U . . .
C46 C 1.0172(6) -0.0574(5) 0.4043(4) 0.1148(19) Uani 1 1 d . . . . .
H46A H 1.074167 -0.032294 0.420021 0.138 Uiso 1 1 calc R U . . .
H46B H 1.057451 -0.095066 0.366841 0.138 Uiso 1 1 calc R U . . .
C47 C 0.8980(5) 0.0490(4) 0.3678(3) 0.0869(13) Uani 1 1 d . . . . .
H47A H 0.840172 0.025581 0.351259 0.104 Uiso 1 1 calc R U . . .
H47B H 0.857576 0.089017 0.404179 0.104 Uiso 1 1 calc R U . . .
C48 C 0.9260(4) 0.1298(4) 0.3020(3) 0.0832(12) Uani 1 1 d . . . . .
H48A H 0.976856 0.084476 0.270226 0.100 Uiso 1 1 calc R U . . .
H48B H 0.978079 0.156828 0.320768 0.100 Uiso 1 1 calc R U . . .
C49 C 0.6688(5) -0.1006(4) 0.2815(3) 0.0853(12) Uani 1 1 d . . . . .
H49A H 0.633989 -0.092391 0.328976 0.102 Uiso 1 1 calc R U . . .
H49B H 0.752910 -0.104709 0.282199 0.102 Uiso 1 1 calc R U . . .
C50 C 0.6762(6) -0.2066(5) 0.2730(4) 0.1123(19) Uani 1 1 d . . . . .
H50A H 0.729317 -0.273540 0.314473 0.168 Uiso 1 1 calc R U . . .
H50B H 0.592808 -0.202373 0.272762 0.168 Uiso 1 1 calc R U . . .
H50C H 0.711414 -0.214658 0.226108 0.168 Uiso 1 1 calc R U . . .
C51 C 0.7946(6) 0.0463(6) 0.1372(3) 0.0969(15) Uani 1 1 d . . . . .
H51A H 0.755476 0.122767 0.098221 0.116 Uiso 1 1 calc R U . . .
H51B H 0.749665 0.001615 0.134535 0.116 Uiso 1 1 calc R U . . .
C52 C 0.9257(7) -0.0150(6) 0.1242(5) 0.129(2) Uani 1 1 d . . . . .
H52A H 0.930861 -0.024507 0.075122 0.193 Uiso 1 1 calc R U . . .
H52B H 0.969721 0.029844 0.126211 0.193 Uiso 1 1 calc R U . . .
H52C H 0.963921 -0.091073 0.162454 0.193 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 C35 1.859(6) . ?
Si1 C1 1.890(4) . ?
Si1 C7 1.897(5) . ?
Si1 C21 1.945(8) . ?
Si2 C20 1.879(5) . ?
Si2 C34 1.884(5) . ?
Si2 C48 1.888(5) . ?
Si2 C4 1.894(4) . ?
O1 C2 1.384(5) . ?
O1 C49 1.442(6) . ?
O2 C3 1.382(5) . ?
O2 C51 1.428(6) . ?
C1 C2 1.380(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.404(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.374(6) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.510(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.473(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.440(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.461(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.448(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.447(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.471(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C116 1.34(3) . ?
C15 C16 1.704(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.330(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C116 C17 1.40(2) . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C17 C18 1.466(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.489(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.497(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.13(2) . ?
C23 C124 1.65(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.62(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.58(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.44(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C124 C125 1.60(3) . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C125 C126 1.564(19) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C126 C27 1.57(3) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C27 C28 1.417(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.70(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.460(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.477(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.447(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.596(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.478(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.392(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.355(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.355(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.361(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.488(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.516(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.445(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.518(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.509(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.471(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.472(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C35 Si1 C1 111.5(2) . . ?
C35 Si1 C7 108.8(2) . . ?
C1 Si1 C7 107.8(2) . . ?
C35 Si1 C21 112.2(3) . . ?
C1 Si1 C21 105.6(3) . . ?
C7 Si1 C21 110.9(3) . . ?
C20 Si2 C34 108.7(2) . . ?
C20 Si2 C48 110.4(2) . . ?
C34 Si2 C48 109.4(2) . . ?
C20 Si2 C4 108.56(19) . . ?
C34 Si2 C4 109.1(2) . . ?
C48 Si2 C4 110.61(19) . . ?
C2 O1 C49 112.6(3) . . ?
C3 O2 C51 115.7(3) . . ?
C2 C1 C6 116.7(3) . . ?
C2 C1 Si1 121.6(3) . . ?
C6 C1 Si1 121.6(3) . . ?
C1 C2 O1 118.6(3) . . ?
C1 C2 C3 121.8(3) . . ?
O1 C2 C3 119.6(4) . . ?
O2 C3 C4 117.9(3) . . ?
O2 C3 C2 121.5(3) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 Si2 122.6(3) . . ?
C3 C4 Si2 120.2(3) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 Si1 116.3(4) . . ?
C8 C7 H7A 108.2 . . ?
Si1 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
Si1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 115.6(5) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C8 122.7(6) . . ?
C10 C9 H9A 106.7 . . ?
C8 C9 H9A 106.7 . . ?
C10 C9 H9B 106.7 . . ?
C8 C9 H9B 106.7 . . ?
H9A C9 H9B 106.6 . . ?
C9 C10 C11 118.0(8) . . ?
C9 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
C11 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C10 C11 C12 122.6(10) . . ?
C10 C11 H11A 106.7 . . ?
C12 C11 H11A 106.7 . . ?
C10 C11 H11B 106.7 . . ?
C12 C11 H11B 106.7 . . ?
H11A C11 H11B 106.6 . . ?
C13 C12 C11 108.1(11) . . ?
C13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C12 117.8(16) . . ?
C14 C13 H13A 107.9 . . ?
C12 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
C12 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 128.3(13) . . ?
C13 C14 H14A 105.2 . . ?
C15 C14 H14A 105.2 . . ?
C13 C14 H14B 105.2 . . ?
C15 C14 H14B 105.2 . . ?
H14A C14 H14B 105.9 . . ?
C116 C15 C14 128.1(14) . . ?
C14 C15 C16 100.4(8) . . ?
C14 C15 H15A 111.7 . . ?
C16 C15 H15A 111.7 . . ?
C14 C15 H15B 111.7 . . ?
C16 C15 H15B 111.7 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C15 111.8(9) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C15 C116 C17 133.6(18) . . ?
C15 C116 H11C 103.8 . . ?
C17 C116 H11C 103.8 . . ?
C15 C116 H11D 103.8 . . ?
C17 C116 H11D 103.8 . . ?
H11C C116 H11D 105.4 . . ?
C16 C17 C18 114.6(9) . . ?
C116 C17 C18 137.7(14) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 H18A 106.8 . . ?
C19 C18 H18A 106.8 . . ?
C17 C18 H18B 106.8 . . ?
C19 C18 H18B 106.8 . . ?
H18A C18 H18B 106.7 . . ?
C18 C19 C20 115.1(5) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 Si2 115.8(3) . . ?
C19 C20 H20A 108.3 . . ?
Si2 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
Si2 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 Si1 115.8(6) . . ?
C22 C21 H21A 108.3 . . ?
Si1 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
Si1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 116.1(7) . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 102(2) . . ?
C22 C23 C124 113.2(8) . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C23 C24 C25 146(4) . . ?
C23 C24 H24A 100.4 . . ?
C25 C24 H24A 100.4 . . ?
C23 C24 H24B 100.4 . . ?
C25 C24 H24B 100.4 . . ?
H24A C24 H24B 104.3 . . ?
C24 C25 C26 87.8(15) . . ?
C24 C25 H25A 114.0 . . ?
C26 C25 H25A 114.0 . . ?
C24 C25 H25B 114.0 . . ?
C26 C25 H25B 114.0 . . ?
H25A C25 H25B 111.2 . . ?
C27 C26 C25 116.2(14) . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C125 C124 C23 82.5(12) . . ?
C125 C124 H12C 114.9 . . ?
C23 C124 H12C 114.9 . . ?
C125 C124 H12D 114.9 . . ?
C23 C124 H12D 114.9 . . ?
H12C C124 H12D 111.9 . . ?
C126 C125 C124 96.2(19) . . ?
C126 C125 H12E 112.5 . . ?
C124 C125 H12E 112.5 . . ?
C126 C125 H12F 112.5 . . ?
C124 C125 H12F 112.5 . . ?
H12E C125 H12F 110.0 . . ?
C125 C126 C27 111(2) . . ?
C125 C126 H12G 109.4 . . ?
C27 C126 H12G 109.4 . . ?
C125 C126 H12H 109.4 . . ?
C27 C126 H12H 109.4 . . ?
H12G C126 H12H 108.0 . . ?
C28 C27 C26 116.1(17) . . ?
C28 C27 C126 104.3(15) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 116.6(17) . . ?
C27 C28 H28A 108.1 . . ?
C29 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
C29 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C28 108.7(12) . . ?
C30 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 C31 119.4(11) . . ?
C29 C30 H30A 107.5 . . ?
C31 C30 H30A 107.5 . . ?
C29 C30 H30B 107.5 . . ?
C31 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C30 C31 C32 118.0(9) . . ?
C30 C31 H31A 107.8 . . ?
C32 C31 H31A 107.8 . . ?
C30 C31 H31B 107.8 . . ?
C32 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C31 C32 C33 114.6(6) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 115.1(6) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 Si2 114.1(4) . . ?
C33 C34 H34A 108.7 . . ?
Si2 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
Si2 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 Si1 115.3(4) . . ?
C36 C35 H35A 108.5 . . ?
Si1 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
Si1 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 121.6(7) . . ?
C35 C36 H36A 106.9 . . ?
C37 C36 H36A 106.9 . . ?
C35 C36 H36B 106.9 . . ?
C37 C36 H36B 106.9 . . ?
H36A C36 H36B 106.7 . . ?
C38 C37 C36 108.6(8) . . ?
C38 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 122.9(11) . . ?
C39 C38 H38A 106.6 . . ?
C37 C38 H38A 106.6 . . ?
C39 C38 H38B 106.6 . . ?
C37 C38 H38B 106.6 . . ?
H38A C38 H38B 106.6 . . ?
C40 C39 C38 119.1(11) . . ?
C40 C39 H39A 107.5 . . ?
C38 C39 H39A 107.5 . . ?
C40 C39 H39B 107.5 . . ?
C38 C39 H39B 107.5 . . ?
H39A C39 H39B 107.0 . . ?
C39 C40 C41 131.5(16) . . ?
C39 C40 H40A 104.4 . . ?
C41 C40 H40A 104.4 . . ?
C39 C40 H40B 104.4 . . ?
C41 C40 H40B 104.4 . . ?
H40A C40 H40B 105.6 . . ?
C42 C41 C40 134.8(19) . . ?
C42 C41 H41A 103.5 . . ?
C40 C41 H41A 103.5 . . ?
C42 C41 H41B 103.5 . . ?
C40 C41 H41B 103.5 . . ?
H41A C41 H41B 105.3 . . ?
C41 C42 C43 107.3(14) . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 C44 111.9(9) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 113.0(7) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 118.8(6) . . ?
C44 C45 H45A 107.6 . . ?
C46 C45 H45A 107.6 . . ?
C44 C45 H45B 107.6 . . ?
C46 C45 H45B 107.6 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C45 115.1(6) . . ?
C47 C46 H46A 108.5 . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C46 110.1(5) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 Si2 118.1(3) . . ?
C47 C48 H48A 107.8 . . ?
Si2 C48 H48A 107.8 . . ?
C47 C48 H48B 107.8 . . ?
Si2 C48 H48B 107.8 . . ?
H48A C48 H48B 107.1 . . ?
O1 C49 C50 109.2(4) . . ?
O1 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
O1 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
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 . . ?
O2 C51 C52 110.1(5) . . ?
O2 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O2 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C35 Si1 C1 C2 69.6(5) . . . . ?
C7 Si1 C1 C2 -171.1(4) . . . . ?
C21 Si1 C1 C2 -52.5(5) . . . . ?
C35 Si1 C1 C6 -112.3(4) . . . . ?
C7 Si1 C1 C6 7.0(5) . . . . ?
C21 Si1 C1 C6 125.6(5) . . . . ?
C6 C1 C2 O1 176.1(4) . . . . ?
Si1 C1 C2 O1 -5.7(6) . . . . ?
C6 C1 C2 C3 -5.7(7) . . . . ?
Si1 C1 C2 C3 172.5(3) . . . . ?
C49 O1 C2 C1 -114.0(4) . . . . ?
C49 O1 C2 C3 67.7(5) . . . . ?
C51 O2 C3 C4 -119.8(4) . . . . ?
C51 O2 C3 C2 64.3(5) . . . . ?
C1 C2 C3 O2 -175.5(4) . . . . ?
O1 C2 C3 O2 2.7(6) . . . . ?
C1 C2 C3 C4 8.7(6) . . . . ?
O1 C2 C3 C4 -173.1(4) . . . . ?
O2 C3 C4 C5 178.7(4) . . . . ?
C2 C3 C4 C5 -5.3(6) . . . . ?
O2 C3 C4 Si2 -1.7(5) . . . . ?
C2 C3 C4 Si2 174.3(3) . . . . ?
C20 Si2 C4 C5 8.3(5) . . . . ?
C34 Si2 C4 C5 -110.0(4) . . . . ?
C48 Si2 C4 C5 129.6(4) . . . . ?
C20 Si2 C4 C3 -171.3(3) . . . . ?
C34 Si2 C4 C3 70.3(4) . . . . ?
C48 Si2 C4 C3 -50.0(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
Si2 C4 C5 C6 180.0(4) . . . . ?
C4 C5 C6 C1 3.2(8) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
Si1 C1 C6 C5 -178.3(4) . . . . ?
C35 Si1 C7 C8 -170.7(4) . . . . ?
C1 Si1 C7 C8 68.3(4) . . . . ?
C21 Si1 C7 C8 -46.9(5) . . . . ?
Si1 C7 C8 C9 179.9(4) . . . . ?
C7 C8 C9 C10 56.3(8) . . . . ?
C8 C9 C10 C11 72.5(10) . . . . ?
C9 C10 C11 C12 173.4(9) . . . . ?
C10 C11 C12 C13 175.8(13) . . . . ?
C11 C12 C13 C14 -104.7(17) . . . . ?
C12 C13 C14 C15 -172.9(13) . . . . ?
C13 C14 C15 C116 -161(2) . . . . ?
C13 C14 C15 C16 -141.4(19) . . . . ?
C14 C15 C16 C17 162.1(13) . . . . ?
C14 C15 C116 C17 99(3) . . . . ?
C15 C16 C17 C18 172.7(9) . . . . ?
C15 C116 C17 C18 -143(2) . . . . ?
C16 C17 C18 C19 63.7(13) . . . . ?
C116 C17 C18 C19 104.3(16) . . . . ?
C17 C18 C19 C20 58.7(9) . . . . ?
C18 C19 C20 Si2 -179.4(4) . . . . ?
C34 Si2 C20 C19 -170.9(3) . . . . ?
C48 Si2 C20 C19 -50.9(4) . . . . ?
C4 Si2 C20 C19 70.5(4) . . . . ?
Si1 C21 C22 C23 -173.7(7) . . . . ?
C21 C22 C23 C24 -39(2) . . . . ?
C21 C22 C23 C124 -85.8(12) . . . . ?
C22 C23 C24 C25 -91(6) . . . . ?
C23 C24 C25 C26 -162(6) . . . . ?
C24 C25 C26 C27 -156(2) . . . . ?
C22 C23 C124 C125 99.0(11) . . . . ?
C23 C124 C125 C126 -156.0(14) . . . . ?
C124 C125 C126 C27 -173.0(16) . . . . ?
C25 C26 C27 C28 73.5(19) . . . . ?
C125 C126 C27 C28 -103.6(19) . . . . ?
C26 C27 C28 C29 153.4(13) . . . . ?
C126 C27 C28 C29 -166.0(13) . . . . ?
C27 C28 C29 C30 163.9(12) . . . . ?
C28 C29 C30 C31 164.6(10) . . . . ?
C29 C30 C31 C32 177.5(9) . . . . ?
C30 C31 C32 C33 62.2(11) . . . . ?
C31 C32 C33 C34 66.4(9) . . . . ?
C32 C33 C34 Si2 -172.9(5) . . . . ?
C20 Si2 C34 C33 -52.0(4) . . . . ?
C48 Si2 C34 C33 -172.7(4) . . . . ?
C4 Si2 C34 C33 66.2(4) . . . . ?
C1 Si1 C35 C36 62.0(5) . . . . ?
C7 Si1 C35 C36 -56.8(5) . . . . ?
C21 Si1 C35 C36 -179.8(5) . . . . ?
Si1 C35 C36 C37 -170.7(6) . . . . ?
C35 C36 C37 C38 74.5(11) . . . . ?
C36 C37 C38 C39 -177.8(11) . . . . ?
C37 C38 C39 C40 171.2(15) . . . . ?
C38 C39 C40 C41 50(3) . . . . ?
C39 C40 C41 C42 -171(2) . . . . ?
C40 C41 C42 C43 -165(2) . . . . ?
C41 C42 C43 C44 -76.8(14) . . . . ?
C42 C43 C44 C45 178.9(9) . . . . ?
C43 C44 C45 C46 166.5(7) . . . . ?
C44 C45 C46 C47 66.1(9) . . . . ?
C45 C46 C47 C48 -179.5(5) . . . . ?
C46 C47 C48 Si2 173.6(4) . . . . ?
C20 Si2 C48 C47 88.4(4) . . . . ?
C34 Si2 C48 C47 -152.0(4) . . . . ?
C4 Si2 C48 C47 -31.8(4) . . . . ?
C2 O1 C49 C50 174.6(4) . . . . ?
C3 O2 C51 C52 171.2(4) . . . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: a mixture of tetrahydrofuran and methanol'
####################################################################### 
# 
# 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_C14Ph(OMe)2cage
_database_code_depnum_ccdc_archive 'CCDC 2487574'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        C14Ph(OMe)2cage
_chemical_name_common            C14Ph(OMe)2cage
_chemical_melting_point          '155-157 oC'
_chemical_formula_moiety         'C50 H92 O2 Si2'
_chemical_formula_sum            'C50 H92 O2 Si2'
_chemical_formula_weight         781.41

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                   11.9574(3)
_cell_length_b                   20.9583(6)
_cell_length_c                   23.0968(6)
_cell_angle_alpha                114.7100(10)
_cell_angle_beta                 90.6160(10)
_cell_angle_gamma                104.5210(10)
_cell_volume                     5046.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9054
_cell_measurement_theta_min      3.8520
_cell_measurement_theta_max      77.5113

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.92



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            72665
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         78.360
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             20488
_reflns_number_gt                17606
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'Sir-2019 (IUCr, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'


_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)+(0.0652P)²+3.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20488
_refine_ls_number_parameters     1075
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.019
_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
Si1 Si 0.17688(4) 0.18843(3) 0.37365(2) 0.03226(12) Uani 1 1 d . . . . .
Si2 Si 0.10260(5) 0.30632(3) 0.68089(2) 0.03508(12) Uani 1 1 d . . . . .
O1 O 0.23389(13) 0.34296(7) 0.47772(6) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.18451(15) 0.39341(7) 0.60632(6) 0.0478(4) Uani 1 1 d . . . . .
C1 C 0.14217(16) 0.22012(10) 0.45918(8) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.17679(16) 0.29440(10) 0.50140(9) 0.0315(4) Uani 1 1 d . . . . .
C3 C 0.15293(17) 0.31930(10) 0.56504(8) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.10303(16) 0.27056(10) 0.59077(8) 0.0318(4) Uani 1 1 d . . . . .
C5 C 0.07084(17) 0.19628(10) 0.54882(9) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.036651 0.161642 0.564602 0.041 Uiso 1 1 calc R U . . .
C6 C 0.08747(17) 0.17158(10) 0.48450(9) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.061245 0.120658 0.456953 0.041 Uiso 1 1 calc R U . . .
C7 C 0.09591(18) 0.08883(11) 0.32811(9) 0.0374(4) Uani 1 1 d . . . . .
H7A H 0.126818 0.069048 0.286588 0.045 Uiso 1 1 calc R U . . .
H7B H 0.112931 0.062714 0.352782 0.045 Uiso 1 1 calc R U . . .
C8 C -0.03666(18) 0.07131(11) 0.31433(9) 0.0393(4) Uani 1 1 d . . . . .
H8A H -0.066344 0.099691 0.354113 0.047 Uiso 1 1 calc R U . . .
H8B H -0.054819 0.087362 0.281538 0.047 Uiso 1 1 calc R U . . .
C9 C -0.1004(2) -0.01004(11) 0.29052(10) 0.0448(5) Uani 1 1 d . . . . .
H9A H -0.056547 -0.039457 0.258995 0.054 Uiso 1 1 calc R U . . .
H9B H -0.178452 -0.020303 0.268159 0.054 Uiso 1 1 calc R U . . .
C10 C -0.1145(2) -0.03390(12) 0.34557(11) 0.0447(5) Uani 1 1 d . . . . .
H10A H -0.132182 -0.087864 0.326804 0.054 Uiso 1 1 calc R U . . .
H10B H -0.039350 -0.013014 0.373982 0.054 Uiso 1 1 calc R U . . .
C11 C -0.2084(2) -0.01109(13) 0.38581(12) 0.0491(5) Uani 1 1 d . . . . .
H11A H -0.283413 -0.031065 0.357392 0.059 Uiso 1 1 calc R U . . .
H11B H -0.189876 0.042951 0.405566 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2227(2) -0.03648(13) 0.43861(12) 0.0504(5) Uani 1 1 d . . . . .
H12A H -0.153783 -0.008691 0.471879 0.060 Uiso 1 1 calc R U . . .
H12B H -0.225105 -0.088855 0.420248 0.060 Uiso 1 1 calc R U . . .
C13 C -0.3319(2) -0.02684(15) 0.47020(12) 0.0536(6) Uani 1 1 d . . . . .
H13A H -0.400256 -0.051407 0.436496 0.064 Uiso 1 1 calc R U . . .
H13B H -0.326590 0.025970 0.491499 0.064 Uiso 1 1 calc R U . . .
C14 C -0.3511(2) -0.05777(14) 0.51994(12) 0.0563(6) Uani 1 1 d . . . . .
H14A H -0.434583 -0.067156 0.525724 0.068 Uiso 1 1 calc R U . . .
H14B H -0.332987 -0.105418 0.502520 0.068 Uiso 1 1 calc R U . . .
C15 C -0.2795(2) -0.00939(12) 0.58519(10) 0.0450(5) Uani 1 1 d . . . . .
H15A H -0.197443 0.007815 0.579098 0.054 Uiso 1 1 calc R U . . .
H15B H -0.281494 -0.038858 0.609500 0.054 Uiso 1 1 calc R U . . .
C16 C -0.3220(2) 0.05701(13) 0.62490(11) 0.0477(5) Uani 1 1 d . . . . .
H16A H -0.305666 0.091147 0.604665 0.057 Uiso 1 1 calc R U . . .
H16B H -0.407526 0.040508 0.623611 0.057 Uiso 1 1 calc R U . . .
C17 C -0.26683(19) 0.09818(13) 0.69466(11) 0.0463(5) Uani 1 1 d . . . . .
H17A H -0.303729 0.137810 0.716859 0.056 Uiso 1 1 calc R U . . .
H17B H -0.285550 0.064127 0.714928 0.056 Uiso 1 1 calc R U . . .
C18 C -0.13576(18) 0.13171(11) 0.70638(9) 0.0383(4) Uani 1 1 d . . . . .
H18A H -0.098243 0.092835 0.682706 0.046 Uiso 1 1 calc R U . . .
H18B H -0.108819 0.151086 0.752774 0.046 Uiso 1 1 calc R U . . .
C19 C -0.09571(18) 0.19370(11) 0.68558(10) 0.0395(4) Uani 1 1 d . . . . .
H19A H -0.118823 0.174058 0.638750 0.047 Uiso 1 1 calc R U . . .
H19B H -0.135314 0.231879 0.707824 0.047 Uiso 1 1 calc R U . . .
C20 C 0.03603(18) 0.22811(11) 0.70097(9) 0.0388(4) Uani 1 1 d . . . . .
H20A H 0.073489 0.188885 0.678317 0.047 Uiso 1 1 calc R U . . .
H20B H 0.057320 0.245212 0.747629 0.047 Uiso 1 1 calc R U . . .
C21 C 0.13369(18) 0.24298(12) 0.33486(9) 0.0385(4) Uani 1 1 d . . . . .
H21A H 0.197190 0.288790 0.347268 0.046 Uiso 1 1 calc R U . . .
H21B H 0.126546 0.214781 0.287630 0.046 Uiso 1 1 calc R U . . .
C22 C 0.01994(18) 0.26289(12) 0.35177(10) 0.0396(4) Uani 1 1 d . . . . .
H22A H -0.045165 0.217295 0.334802 0.048 Uiso 1 1 calc R U . . .
H22B H 0.023329 0.286263 0.399149 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0062(2) 0.31403(13) 0.32572(11) 0.0453(5) Uani 1 1 d . . . . .
H23A H -0.013569 0.289740 0.278189 0.054 Uiso 1 1 calc R U . . .
H23B H 0.060395 0.358739 0.341019 0.054 Uiso 1 1 calc R U . . .
C24 C -0.1170(2) 0.33615(13) 0.34560(11) 0.0473(5) Uani 1 1 d . . . . .
H24A H -0.136379 0.360750 0.320019 0.057 Uiso 1 1 calc R U . . .
H24B H -0.181760 0.291244 0.334675 0.057 Uiso 1 1 calc R U . . .
C25 C -0.1100(2) 0.38663(13) 0.41656(11) 0.0476(5) Uani 1 1 d . . . . .
H25A H -0.075962 0.366675 0.442244 0.057 Uiso 1 1 calc R U . . .
H25B H -0.056359 0.435121 0.425654 0.057 Uiso 1 1 calc R U . . .
C26 C -0.2258(2) 0.39689(12) 0.43844(11) 0.0461(5) Uani 1 1 d . . . . .
H26A H -0.278726 0.348655 0.430701 0.055 Uiso 1 1 calc R U . . .
H26B H -0.261047 0.415493 0.411959 0.055 Uiso 1 1 calc R U . . .
C27 C -0.2169(2) 0.44939(12) 0.50919(12) 0.0481(5) Uani 1 1 d . . . . .
H27A H -0.161196 0.440174 0.534714 0.058 Uiso 1 1 calc R U . . .
H27B H -0.185577 0.500245 0.514540 0.058 Uiso 1 1 calc R U . . .
C28 C -0.3330(2) 0.44185(14) 0.53521(13) 0.0547(6) Uani 1 1 d . . . . .
H28A H -0.361694 0.391617 0.531723 0.066 Uiso 1 1 calc R U . . .
H28B H -0.389621 0.447764 0.507582 0.066 Uiso 1 1 calc R U . . .
C29 C -0.3309(3) 0.49597(16) 0.60470(14) 0.0649(7) Uani 1 1 d . . . . .
H29A H -0.322959 0.544851 0.606262 0.078 Uiso 1 1 calc R U . . .
H29B H -0.406551 0.480876 0.619129 0.078 Uiso 1 1 calc R U . . .
C30 C -0.2334(3) 0.50235(13) 0.65154(12) 0.0578(6) Uani 1 1 d . . . . .
H30A H -0.242095 0.536506 0.695327 0.069 Uiso 1 1 calc R U . . .
H30B H -0.158184 0.524611 0.640794 0.069 Uiso 1 1 calc R U . . .
C31 C -0.2274(2) 0.43118(12) 0.65300(11) 0.0488(5) Uani 1 1 d . . . . .
H31A H -0.296983 0.412404 0.670278 0.059 Uiso 1 1 calc R U . . .
H31B H -0.229436 0.394336 0.608494 0.059 Uiso 1 1 calc R U . . .
C32 C -0.1190(2) 0.44017(12) 0.69343(11) 0.0490(5) Uani 1 1 d . . . . .
H32A H -0.130374 0.462269 0.739308 0.059 Uiso 1 1 calc R U . . .
H32B H -0.052610 0.474772 0.687115 0.059 Uiso 1 1 calc R U . . .
C33 C -0.0875(2) 0.36910(11) 0.67830(10) 0.0426(5) Uani 1 1 d . . . . .
H33A H -0.150114 0.336351 0.688973 0.051 Uiso 1 1 calc R U . . .
H33B H -0.083779 0.344361 0.631580 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0279(2) 0.38038(11) 0.71468(9) 0.0435(5) Uani 1 1 d . . . . .
H34A H 0.014504 0.387603 0.758941 0.052 Uiso 1 1 calc R U . . .
H34B H 0.082200 0.426374 0.717983 0.052 Uiso 1 1 calc R U . . .
C35 C 0.33733(18) 0.19787(12) 0.37541(9) 0.0386(4) Uani 1 1 d . . . . .
H35A H 0.379430 0.246577 0.409674 0.046 Uiso 1 1 calc R U . . .
H35B H 0.353794 0.160643 0.387377 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3870(2) 0.18960(13) 0.31242(10) 0.0436(5) Uani 1 1 d . . . . .
H36A H 0.340160 0.143282 0.276944 0.052 Uiso 1 1 calc R U . . .
H36B H 0.379695 0.230326 0.302833 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5145(2) 0.18947(13) 0.31485(11) 0.0461(5) Uani 1 1 d . . . . .
H37A H 0.548240 0.200352 0.279924 0.055 Uiso 1 1 calc R U . . .
H37B H 0.557744 0.229014 0.356239 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5316(2) 0.11725(12) 0.30803(11) 0.0454(5) Uani 1 1 d . . . . .
H38A H 0.500419 0.079594 0.263662 0.054 Uiso 1 1 calc R U . . .
H38B H 0.485195 0.101930 0.337626 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6580(2) 0.11933(13) 0.32201(12) 0.0507(5) Uani 1 1 d . . . . .
H39A H 0.660497 0.069398 0.313607 0.061 Uiso 1 1 calc R U . . .
H39B H 0.703909 0.133421 0.291673 0.061 Uiso 1 1 calc R U . . .
C40 C 0.7160(2) 0.17181(12) 0.39045(12) 0.0472(5) Uani 1 1 d . . . . .
H40A H 0.793985 0.165299 0.396022 0.057 Uiso 1 1 calc R U . . .
H40B H 0.727562 0.222612 0.396050 0.057 Uiso 1 1 calc R U . . .
C41 C 0.64861(19) 0.16204(12) 0.44283(11) 0.0434(5) Uani 1 1 d . . . . .
H41A H 0.629329 0.110006 0.434746 0.052 Uiso 1 1 calc R U . . .
H41B H 0.574403 0.174342 0.440762 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7152(2) 0.20925(14) 0.50983(12) 0.0527(6) Uani 1 1 d . . . . .
H42A H 0.742701 0.260533 0.515821 0.063 Uiso 1 1 calc R U . . .
H42B H 0.784720 0.192895 0.513340 0.063 Uiso 1 1 calc R U . . .
C43 C 0.6436(2) 0.20688(14) 0.56370(11) 0.0506(5) Uani 1 1 d . . . . .
H43A H 0.607704 0.155101 0.554601 0.061 Uiso 1 1 calc R U . . .
H43B H 0.696799 0.230072 0.604570 0.061 Uiso 1 1 calc R U . . .
C44 C 0.54797(19) 0.24499(12) 0.57238(10) 0.0437(5) Uani 1 1 d . . . . .
H44A H 0.490553 0.218969 0.533005 0.052 Uiso 1 1 calc R U . . .
H44B H 0.582659 0.295540 0.577641 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4847(2) 0.24798(12) 0.63006(10) 0.0448(5) Uani 1 1 d . . . . .
H45A H 0.443661 0.197395 0.622669 0.054 Uiso 1 1 calc R U . . .
H45B H 0.543234 0.269374 0.668652 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3977(2) 0.29189(13) 0.64334(10) 0.0447(5) Uani 1 1 d . . . . .
H46A H 0.338013 0.269798 0.605183 0.054 Uiso 1 1 calc R U . . .
H46B H 0.438327 0.342189 0.649748 0.054 Uiso 1 1 calc R U . . .
C47 C 0.33685(19) 0.29610(13) 0.70210(10) 0.0466(5) Uani 1 1 d . . . . .
H47A H 0.397030 0.313050 0.739132 0.056 Uiso 1 1 calc R U . . .
H47B H 0.289805 0.246199 0.693631 0.056 Uiso 1 1 calc R U . . .
C48 C 0.25751(19) 0.34658(13) 0.72080(9) 0.0452(5) Uani 1 1 d . . . . .
H48A H 0.293179 0.388784 0.711577 0.054 Uiso 1 1 calc R U . . .
H48B H 0.256433 0.365883 0.767850 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3488(2) 0.38534(14) 0.50921(12) 0.0573(6) Uani 1 1 d . . . . .
H49A H 0.382300 0.417900 0.489478 0.086 Uiso 1 1 calc R U . . .
H49B H 0.345829 0.414625 0.554858 0.086 Uiso 1 1 calc R U . . .
H49C H 0.397357 0.352640 0.504938 0.086 Uiso 1 1 calc R U . . .
C50 C 0.1249(3) 0.43451(13) 0.58760(12) 0.0611(7) Uani 1 1 d . . . . .
H50A H 0.151172 0.486152 0.618673 0.092 Uiso 1 1 calc R U . . .
H50B H 0.141923 0.429851 0.544836 0.092 Uiso 1 1 calc R U . . .
H50C H 0.040756 0.415659 0.586486 0.092 Uiso 1 1 calc R U . . .
Si3 Si 0.19637(4) 0.21305(2) 0.96014(2) 0.02457(10) Uani 1 1 d . . . . .
Si4 Si 0.74957(4) 0.22585(2) 0.92115(2) 0.02398(10) Uani 1 1 d . . . . .
O3 O 0.30536(10) 0.16205(7) 0.83872(5) 0.0298(3) Uani 1 1 d . . . . .
O4 O 0.53645(10) 0.15772(7) 0.82199(5) 0.0309(3) Uani 1 1 d . . . . .
C101 C 0.35517(14) 0.21895(9) 0.95253(8) 0.0233(3) Uani 1 1 d . . . . .
C102 C 0.39031(14) 0.19080(9) 0.89138(7) 0.0231(3) Uani 1 1 d . . . . .
C103 C 0.50488(14) 0.18926(9) 0.88322(7) 0.0236(3) Uani 1 1 d . . . . .
C104 C 0.59312(14) 0.22143(9) 0.93553(8) 0.0231(3) Uani 1 1 d . . . . .
C105 C 0.55849(14) 0.25201(9) 0.99664(8) 0.0263(3) Uani 1 1 d . . . . .
H105 H 0.615692 0.275288 1.033465 0.032 Uiso 1 1 calc R U . . .
C106 C 0.44286(15) 0.24918(9) 1.00477(8) 0.0265(3) Uani 1 1 d . . . . .
H106 H 0.422583 0.268360 1.047123 0.032 Uiso 1 1 calc R U . . .
C107 C 0.17805(16) 0.25205(10) 1.04795(8) 0.0295(4) Uani 1 1 d . . . . .
H10C H 0.239150 0.299140 1.070611 0.035 Uiso 1 1 calc R U . . .
H10D H 0.101778 0.262878 1.052314 0.035 Uiso 1 1 calc R U . . .
C108 C 0.18407(18) 0.20379(10) 1.08232(9) 0.0355(4) Uani 1 1 d . . . . .
H10E H 0.128488 0.154866 1.057554 0.043 Uiso 1 1 calc R U . . .
H10F H 0.263290 0.197354 1.082523 0.043 Uiso 1 1 calc R U . . .
C109 C 0.1562(2) 0.23487(11) 1.15182(10) 0.0427(5) Uani 1 1 d . . . . .
H10G H 0.077971 0.242666 1.151478 0.051 Uiso 1 1 calc R U . . .
H10H H 0.152551 0.197778 1.168253 0.051 Uiso 1 1 calc R U . . .
C110 C 0.24265(19) 0.30657(11) 1.19855(9) 0.0404(5) Uani 1 1 d . . . . .
H11C H 0.242025 0.344765 1.184046 0.049 Uiso 1 1 calc R U . . .
H11D H 0.215785 0.321844 1.241434 0.049 Uiso 1 1 calc R U . . .
C111 C 0.3672(2) 0.30294(12) 1.20523(10) 0.0447(5) Uani 1 1 d . . . . .
H11E H 0.401131 0.299832 1.165564 0.054 Uiso 1 1 calc R U . . .
H11F H 0.366382 0.257825 1.209632 0.054 Uiso 1 1 calc R U . . .
C112 C 0.4453(2) 0.36966(14) 1.26355(11) 0.0538(6) Uani 1 1 d . . . . .
H11G H 0.437777 0.414708 1.261573 0.065 Uiso 1 1 calc R U . . .
H11H H 0.415418 0.369302 1.303254 0.065 Uiso 1 1 calc R U . . .
C113 C 0.5736(3) 0.37356(15) 1.26880(12) 0.0586(6) Uani 1 1 d . . . . .
H11I H 0.581443 0.325462 1.263186 0.070 Uiso 1 1 calc R U . . .
H11J H 0.611738 0.410211 1.312412 0.070 Uiso 1 1 calc R U . . .
C114 C 0.6360(2) 0.39392(15) 1.21945(12) 0.0557(6) Uani 1 1 d . . . . .
H11K H 0.635373 0.444337 1.228475 0.067 Uiso 1 1 calc R U . . .
H11L H 0.591439 0.360871 1.176409 0.067 Uiso 1 1 calc R U . . .
C115 C 0.7622(2) 0.39016(13) 1.21726(11) 0.0485(5) Uani 1 1 d . . . . .
H11M H 0.809733 0.426909 1.258546 0.058 Uiso 1 1 calc R U . . .
H11N H 0.764893 0.341170 1.211838 0.058 Uiso 1 1 calc R U . . .
C116 C 0.81366(19) 0.40427(11) 1.16296(10) 0.0417(5) Uani 1 1 d . . . . .
H11O H 0.829195 0.457077 1.174465 0.050 Uiso 1 1 calc R U . . .
H11P H 0.754852 0.377169 1.124186 0.050 Uiso 1 1 calc R U . . .
C117 C 0.92579(18) 0.38276(11) 1.14604(10) 0.0423(5) Uani 1 1 d . . . . .
H11Q H 0.985702 0.410550 1.184296 0.051 Uiso 1 1 calc R U . . .
H11R H 0.911162 0.330072 1.134820 0.051 Uiso 1 1 calc R U . . .
C118 C 0.97272(18) 0.39702(11) 1.09037(10) 0.0429(5) Uani 1 1 d . . . . .
H11S H 1.044244 0.380784 1.081622 0.052 Uiso 1 1 calc R U . . .
H11T H 0.995175 0.450451 1.103693 0.052 Uiso 1 1 calc R U . . .
C119 C 0.88805(18) 0.35915(10) 1.02775(9) 0.0377(4) Uani 1 1 d . . . . .
H11U H 0.819456 0.378565 1.035439 0.045 Uiso 1 1 calc R U . . .
H11V H 0.926860 0.372024 0.994891 0.045 Uiso 1 1 calc R U . . .
C120 C 0.84563(15) 0.27557(9) 1.00082(8) 0.0290(3) Uani 1 1 d . . . . .
H12C H 0.802462 0.263078 1.032730 0.035 Uiso 1 1 calc R U . . .
H12D H 0.914783 0.256807 0.996423 0.035 Uiso 1 1 calc R U . . .
C121 C 0.14381(15) 0.26560(10) 0.92188(9) 0.0307(4) Uani 1 1 d . . . . .
H12E H 0.152615 0.243056 0.875652 0.037 Uiso 1 1 calc R U . . .
H12F H 0.059349 0.258256 0.924767 0.037 Uiso 1 1 calc R U . . .
C122 C 0.20096(17) 0.34745(10) 0.94805(9) 0.0333(4) Uani 1 1 d . . . . .
H12G H 0.286479 0.356414 0.949390 0.040 Uiso 1 1 calc R U . . .
H12H H 0.184014 0.372016 0.992634 0.040 Uiso 1 1 calc R U . . .
C123 C 0.15886(17) 0.38106(11) 0.90768(10) 0.0373(4) Uani 1 1 d . . . . .
H12I H 0.189754 0.363292 0.865967 0.045 Uiso 1 1 calc R U . . .
H12J H 0.072806 0.362677 0.898622 0.045 Uiso 1 1 calc R U . . .
C124 C 0.1928(2) 0.46425(13) 0.93735(12) 0.0533(6) Uani 1 1 d D . . . .
H12K H 0.159216 0.478588 0.906834 0.064 Uiso 1 1 calc R U . A 1
H12L H 0.154599 0.481235 0.976654 0.064 Uiso 1 1 calc R U . A 1
C125 C 0.3183(2) 0.50510(15) 0.95498(14) 0.0407(7) Uani 0.846(6) 1 d D . P B 1
H12M H 0.355014 0.487586 0.981892 0.049 Uiso 0.846(6) 1 calc R U P B 1
H12N H 0.325352 0.557580 0.981394 0.049 Uiso 0.846(6) 1 calc R U P B 1
C126 C 0.3855(2) 0.49769(15) 0.89755(12) 0.0381(7) Uani 0.846(6) 1 d . . P B 1
H12O H 0.353543 0.518952 0.872384 0.046 Uiso 0.846(6) 1 calc R U P B 1
H12P H 0.374488 0.445157 0.869299 0.046 Uiso 0.846(6) 1 calc R U P B 1
C225 C 0.3396(11) 0.4705(9) 0.9217(8) 0.046(4) Uani 0.154(6) 1 d D . P B 2
H22C H 0.376203 0.451627 0.947398 0.055 Uiso 0.154(6) 1 calc R U P B 2
H22D H 0.339094 0.438294 0.875742 0.055 Uiso 0.154(6) 1 calc R U P B 2
C226 C 0.4125(11) 0.5447(8) 0.9359(8) 0.046(4) Uani 0.154(6) 1 d D . P B 2
H22E H 0.378499 0.565256 0.910736 0.055 Uiso 0.154(6) 1 calc R U P B 2
H22F H 0.419337 0.577682 0.982200 0.055 Uiso 0.154(6) 1 calc R U P B 2
C127 C 0.5185(2) 0.53689(13) 0.91887(11) 0.0491(5) Uani 1 1 d D . . . .
H12Q H 0.528583 0.586427 0.953914 0.059 Uiso 1 1 calc R U . B 1
H12R H 0.553133 0.509291 0.936314 0.059 Uiso 1 1 calc R U . B 1
C128 C 0.5833(2) 0.54372(13) 0.86563(12) 0.0511(5) Uani 1 1 d D . . . .
H12S H 0.553404 0.576038 0.852093 0.061 Uiso 1 1 calc R U . C 3
H12T H 0.666142 0.569094 0.883668 0.061 Uiso 1 1 calc R U . C 3
C129 C 0.5791(2) 0.47676(14) 0.80774(12) 0.0440(6) Uani 0.840(4) 1 d D . P D 3
H12U H 0.627400 0.490523 0.777994 0.053 Uiso 0.840(4) 1 calc R U P D 3
H12V H 0.497747 0.454387 0.786086 0.053 Uiso 0.840(4) 1 calc R U P D 3
C130 C 0.6205(3) 0.41895(15) 0.81891(13) 0.0405(6) Uani 0.840(4) 1 d . . P D 3
H13C H 0.568274 0.401899 0.845640 0.049 Uiso 0.840(4) 1 calc R U P D 3
H13D H 0.613793 0.376433 0.776948 0.049 Uiso 0.840(4) 1 calc R U P D 3
C131 C 0.7457(3) 0.44603(19) 0.85168(19) 0.0380(7) Uani 0.840(4) 1 d . . P D 3
H13E H 0.747586 0.477466 0.897954 0.046 Uiso 0.840(4) 1 calc R U P D 3
H13F H 0.794302 0.476579 0.833109 0.046 Uiso 0.840(4) 1 calc R U P D 3
C132 C 0.7991(2) 0.38442(13) 0.84492(12) 0.0367(6) Uani 0.840(4) 1 d . . P D 3
H13G H 0.882838 0.406142 0.862144 0.044 Uiso 0.840(4) 1 calc R U P D 3
H13H H 0.793433 0.351657 0.798638 0.044 Uiso 0.840(4) 1 calc R U P D 3
C229 C 0.6910(10) 0.5262(6) 0.8395(6) 0.037(3) Uani 0.160(4) 1 d D . P D 4
H22G H 0.755074 0.572374 0.856974 0.045 Uiso 0.160(4) 1 calc R U P D 4
H22H H 0.678268 0.508902 0.792357 0.045 Uiso 0.160(4) 1 calc R U P D 4
C230 C 0.7327(18) 0.4696(10) 0.8527(10) 0.034(3) Uani 0.160(4) 1 d . . P D 4
H23C H 0.816730 0.476961 0.848414 0.041 Uiso 0.160(4) 1 calc R U P D 4
H23D H 0.723101 0.477391 0.897465 0.041 Uiso 0.160(4) 1 calc R U P D 4
C231 C 0.6669(13) 0.3921(8) 0.8075(6) 0.036(3) Uani 0.160(4) 1 d . . P D 4
H23E H 0.659356 0.387914 0.763215 0.043 Uiso 0.160(4) 1 calc R U P D 4
H23F H 0.587372 0.380945 0.819297 0.043 Uiso 0.160(4) 1 calc R U P D 4
C232 C 0.7258(11) 0.3362(6) 0.8087(5) 0.032(3) Uani 0.160(4) 1 d D . P D 4
H23G H 0.803341 0.345422 0.794160 0.039 Uiso 0.160(4) 1 calc R U P D 4
H23H H 0.678802 0.286615 0.777988 0.039 Uiso 0.160(4) 1 calc R U P D 4
C133 C 0.74182(17) 0.33835(11) 0.87930(9) 0.0354(4) Uani 1 1 d D . . . .
H13I H 0.657226 0.318797 0.863925 0.042 Uiso 1 1 calc R U . D 3
H13J H 0.751611 0.370438 0.925986 0.042 Uiso 1 1 calc R U . D 3
C134 C 0.79193(15) 0.27426(10) 0.86878(9) 0.0307(4) Uani 1 1 d . . . . .
H13K H 0.877990 0.292808 0.875089 0.037 Uiso 1 1 calc R U . . .
H13L H 0.767971 0.237709 0.823385 0.037 Uiso 1 1 calc R U . . .
C135 C 0.10355(15) 0.11552(10) 0.91750(9) 0.0315(4) Uani 1 1 d . . . . .
H13M H 0.035356 0.110197 0.940761 0.038 Uiso 1 1 calc R U . . .
H13N H 0.073630 0.107174 0.874041 0.038 Uiso 1 1 calc R U . . .
C136 C 0.15862(17) 0.05436(10) 0.90967(11) 0.0390(4) Uani 1 1 d D . . . .
H13O H 0.178906 0.056833 0.952370 0.047 Uiso 1 1 calc R U . E 5
H13P H 0.231133 0.060689 0.889872 0.047 Uiso 1 1 calc R U . E 5
C137 C 0.0712(4) -0.0218(2) 0.86619(18) 0.0350(8) Uani 0.720(5) 1 d . . P F 5
H13Q H 0.006000 -0.031265 0.890253 0.042 Uiso 0.720(5) 1 calc R U P F 5
H13R H 0.038393 -0.019586 0.827783 0.042 Uiso 0.720(5) 1 calc R U P F 5
C138 C 0.1241(3) -0.08612(15) 0.84395(15) 0.0388(7) Uani 0.720(5) 1 d D . P F 5
H13S H 0.194732 -0.074631 0.824137 0.047 Uiso 0.720(5) 1 calc R U P F 5
H13T H 0.067478 -0.129962 0.810623 0.047 Uiso 0.720(5) 1 calc R U P F 5
C139 C 0.1565(3) -0.1035(2) 0.89895(16) 0.0424(8) Uani 0.720(5) 1 d D . P F 5
H13U H 0.087662 -0.110347 0.921448 0.051 Uiso 0.720(5) 1 calc R U P F 5
H13V H 0.218698 -0.061430 0.930246 0.051 Uiso 0.720(5) 1 calc R U P F 5
C140 C 0.1989(3) -0.17289(18) 0.87527(18) 0.0523(9) Uani 0.720(5) 1 d D . P F 5
H14C H 0.202638 -0.187122 0.910921 0.063 Uiso 0.720(5) 1 calc R U P F 5
H14D H 0.140712 -0.213252 0.839997 0.063 Uiso 0.720(5) 1 calc R U P F 5
C141 C 0.3159(4) -0.1646(2) 0.8517(2) 0.0584(11) Uani 0.720(5) 1 d D . P F 5
H14E H 0.318905 -0.140281 0.822864 0.070 Uiso 0.720(5) 1 calc R U P F 5
H14F H 0.327081 -0.213604 0.826685 0.070 Uiso 0.720(5) 1 calc R U P F 5
C237 C 0.0808(9) -0.0195(5) 0.8933(6) 0.040(2) Uani 0.280(5) 1 d D . P F 6
H23I H 0.035288 -0.037528 0.850725 0.048 Uiso 0.280(5) 1 calc R U P F 6
H23J H 0.024767 -0.014976 0.925063 0.048 Uiso 0.280(5) 1 calc R U P F 6
C238 C 0.1392(9) -0.0777(5) 0.8911(7) 0.058(3) Uani 0.280(5) 1 d . . P F 6
H23K H 0.173771 -0.063722 0.935322 0.069 Uiso 0.280(5) 1 calc R U P F 6
H23L H 0.077842 -0.124751 0.877344 0.069 Uiso 0.280(5) 1 calc R U P F 6
C239 C 0.2317(7) -0.0902(4) 0.8481(4) 0.050(2) Uani 0.280(5) 1 d . . P F 6
H23M H 0.303044 -0.048834 0.868491 0.060 Uiso 0.280(5) 1 calc R U P F 6
H23N H 0.205432 -0.090994 0.806990 0.060 Uiso 0.280(5) 1 calc R U P F 6
C240 C 0.2612(9) -0.1614(4) 0.8343(4) 0.043(2) Uani 0.280(5) 1 d D . P F 6
H24C H 0.189230 -0.201771 0.812449 0.052 Uiso 0.280(5) 1 calc R U P F 6
H24D H 0.317803 -0.166943 0.802773 0.052 Uiso 0.280(5) 1 calc R U P F 6
C241 C 0.3103(7) -0.1739(4) 0.8884(4) 0.045(2) Uani 0.280(5) 1 d D . P F 6
H24E H 0.258863 -0.167691 0.922497 0.054 Uiso 0.280(5) 1 calc R U P F 6
H24F H 0.322659 -0.223052 0.872329 0.054 Uiso 0.280(5) 1 calc R U P F 6
C142 C 0.4189(3) -0.11712(17) 0.9109(2) 0.0905(11) Uani 1 1 d D . . . .
H14G H 0.404847 -0.069623 0.938333 0.109 Uiso 1 1 calc R U . F 5
H14H H 0.422031 -0.143608 0.937413 0.109 Uiso 1 1 calc R U . F 5
C143 C 0.5331(2) -0.10460(15) 0.88356(15) 0.0680(8) Uani 1 1 d . . . . .
H14I H 0.545674 -0.152700 0.856526 0.082 Uiso 1 1 calc R U . . .
H14J H 0.526641 -0.080407 0.855415 0.082 Uiso 1 1 calc R U . . .
C144 C 0.6372(2) -0.05909(13) 0.93332(13) 0.0516(5) Uani 1 1 d . . . . .
H14K H 0.646453 -0.084931 0.959662 0.062 Uiso 1 1 calc R U . . .
H14L H 0.622211 -0.012343 0.962124 0.062 Uiso 1 1 calc R U . . .
C145 C 0.7500(2) -0.04217(12) 0.90701(12) 0.0495(5) Uani 1 1 d . . . . .
H14M H 0.763276 -0.089015 0.877057 0.059 Uiso 1 1 calc R U . . .
H14N H 0.814271 -0.017857 0.943133 0.059 Uiso 1 1 calc R U . . .
C146 C 0.75746(19) 0.00642(10) 0.87161(10) 0.0384(4) Uani 1 1 d . . . . .
H14O H 0.833385 0.011685 0.854809 0.046 Uiso 1 1 calc R U . . .
H14P H 0.695499 -0.018618 0.834298 0.046 Uiso 1 1 calc R U . . .
C147 C 0.74507(17) 0.08262(10) 0.91299(9) 0.0334(4) Uani 1 1 d . . . . .
H14Q H 0.799432 0.105382 0.953386 0.040 Uiso 1 1 calc R U . . .
H14R H 0.664812 0.078117 0.924389 0.040 Uiso 1 1 calc R U . . .
C148 C 0.77059(15) 0.13232(10) 0.87861(8) 0.0296(4) Uani 1 1 d . . . . .
H14S H 0.720281 0.106736 0.836638 0.035 Uiso 1 1 calc R U . . .
H14T H 0.852364 0.138205 0.869592 0.035 Uiso 1 1 calc R U . . .
C149 C 0.32491(19) 0.19989(13) 0.79877(10) 0.0430(5) Uani 1 1 d . . . . .
H14U H 0.261934 0.176756 0.762753 0.064 Uiso 1 1 calc R U . . .
H14V H 0.326562 0.251142 0.824107 0.064 Uiso 1 1 calc R U . . .
H14W H 0.399595 0.197603 0.782159 0.064 Uiso 1 1 calc R U . . .
C150 C 0.48277(18) 0.08035(11) 0.78838(10) 0.0463(5) Uani 1 1 d . . . . .
H15C H 0.508411 0.061519 0.745783 0.069 Uiso 1 1 calc R U . . .
H15D H 0.505391 0.055927 0.812792 0.069 Uiso 1 1 calc R U . . .
H15E H 0.397849 0.070766 0.783628 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 C21 1.876(2) . ?
Si1 C35 1.877(2) . ?
Si1 C7 1.879(2) . ?
Si1 C1 1.8907(18) . ?
Si2 C34 1.874(2) . ?
Si2 C48 1.877(2) . ?
Si2 C20 1.877(2) . ?
Si2 C4 1.8954(18) . ?
O1 C2 1.388(2) . ?
O1 C49 1.426(3) . ?
O2 C3 1.387(2) . ?
O2 C50 1.432(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.406(2) . ?
C2 C3 1.399(3) . ?
C3 C4 1.401(2) . ?
C4 C5 1.393(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.532(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.546(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.508(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.526(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.536(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.528(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.527(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.518(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.528(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.508(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.527(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.528(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Si3 C135 1.8803(18) . ?
Si3 C121 1.8809(18) . ?
Si3 C107 1.8822(18) . ?
Si3 C101 1.8867(17) . ?
Si4 C148 1.8743(18) . ?
Si4 C134 1.8790(18) . ?
Si4 C120 1.8820(18) . ?
Si4 C104 1.8896(17) . ?
O3 C102 1.3886(19) . ?
O3 C149 1.435(2) . ?
O4 C103 1.3910(18) . ?
O4 C150 1.435(2) . ?
C101 C106 1.399(2) . ?
C101 C102 1.400(2) . ?
C102 C103 1.391(2) . ?
C103 C104 1.401(2) . ?
C104 C105 1.401(2) . ?
C105 C106 1.387(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.538(2) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.536(2) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.527(3) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.519(3) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.545(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.517(4) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.517(4) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.531(4) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.508(3) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.523(3) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C117 C118 1.520(3) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.534(3) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.533(2) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.520(3) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.528(3) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.521(3) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C124 C125 1.483(4) . ?
C124 C225 1.780(14) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C125 C126 1.531(4) . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C126 C127 1.560(4) . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C225 C226 1.47(2) . ?
C225 H22C 0.9900 . ?
C225 H22D 0.9900 . ?
C226 C127 1.359(13) . ?
C226 H22E 0.9900 . ?
C226 H22F 0.9900 . ?
C127 C128 1.498(3) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C128 C129 1.468(4) . ?
C128 C229 1.492(11) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C129 C130 1.530(4) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 C131 1.525(5) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.532(4) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 C133 1.534(3) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C229 C230 1.531(19) . ?
C229 H22G 0.9900 . ?
C229 H22H 0.9900 . ?
C230 C231 1.51(2) . ?
C230 H23C 0.9900 . ?
C230 H23D 0.9900 . ?
C231 C232 1.52(2) . ?
C231 H23E 0.9900 . ?
C231 H23F 0.9900 . ?
C232 C133 1.620(9) . ?
C232 H23G 0.9900 . ?
C232 H23H 0.9900 . ?
C133 C134 1.535(3) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C136 1.530(3) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C136 C237 1.479(9) . ?
C136 C137 1.566(5) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C137 C138 1.527(5) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C138 C139 1.531(4) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C139 C140 1.543(5) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C140 C141 1.502(5) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.609(6) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C237 C238 1.535(16) . ?
C237 H23I 0.9900 . ?
C237 H23J 0.9900 . ?
C238 C239 1.493(14) . ?
C238 H23K 0.9900 . ?
C238 H23L 0.9900 . ?
C239 C240 1.523(11) . ?
C239 H23M 0.9900 . ?
C239 H23N 0.9900 . ?
C240 C241 1.520(11) . ?
C240 H24C 0.9900 . ?
C240 H24D 0.9900 . ?
C241 C142 1.437(8) . ?
C241 H24E 0.9900 . ?
C241 H24F 0.9900 . ?
C142 C143 1.519(5) . ?
C142 H14G 0.9900 . ?
C142 H14H 0.9900 . ?
C143 C144 1.495(4) . ?
C143 H14I 0.9900 . ?
C143 H14J 0.9900 . ?
C144 C145 1.508(3) . ?
C144 H14K 0.9900 . ?
C144 H14L 0.9900 . ?
C145 C146 1.538(3) . ?
C145 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C146 C147 1.527(3) . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C147 C148 1.532(3) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C148 H14S 0.9900 . ?
C148 H14T 0.9900 . ?
C149 H14U 0.9800 . ?
C149 H14V 0.9800 . ?
C149 H14W 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C150 H15E 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
C21 Si1 C35 110.82(9) . . ?
C21 Si1 C7 110.44(9) . . ?
C35 Si1 C7 108.46(9) . . ?
C21 Si1 C1 111.15(9) . . ?
C35 Si1 C1 108.04(8) . . ?
C7 Si1 C1 107.82(8) . . ?
C34 Si2 C48 107.15(10) . . ?
C34 Si2 C20 111.40(10) . . ?
C48 Si2 C20 107.06(10) . . ?
C34 Si2 C4 112.98(9) . . ?
C48 Si2 C4 108.52(9) . . ?
C20 Si2 C4 109.49(9) . . ?
C2 O1 C49 115.06(16) . . ?
C3 O2 C50 113.73(17) . . ?
C2 C1 C6 116.83(16) . . ?
C2 C1 Si1 120.06(13) . . ?
C6 C1 Si1 123.01(14) . . ?
O1 C2 C1 117.65(16) . . ?
O1 C2 C3 121.11(16) . . ?
C1 C2 C3 121.24(16) . . ?
O2 C3 C2 121.03(16) . . ?
O2 C3 C4 117.31(16) . . ?
C2 C3 C4 121.55(17) . . ?
C5 C4 C3 116.87(16) . . ?
C5 C4 Si2 123.17(13) . . ?
C3 C4 Si2 119.35(13) . . ?
C6 C5 C4 121.66(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 121.61(17) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 Si1 115.88(14) . . ?
C8 C7 H7A 108.3 . . ?
Si1 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
Si1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 113.56(18) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.73(17) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.58(19) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.8(2) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.5(2) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 113.4(2) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 115.26(19) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 113.5(2) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.4(2) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 116.30(18) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 113.75(18) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.99(17) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 Si2 118.79(15) . . ?
C19 C20 H20A 107.6 . . ?
Si2 C20 H20A 107.6 . . ?
C19 C20 H20B 107.6 . . ?
Si2 C20 H20B 107.6 . . ?
H20A C20 H20B 107.0 . . ?
C22 C21 Si1 115.45(13) . . ?
C22 C21 H21A 108.4 . . ?
Si1 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
Si1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 114.35(17) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.68(17) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 114.86(19) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 114.49(19) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 113.91(19) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 113.0(2) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 115.4(2) . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 114.4(2) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 116.2(2) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 113.0(2) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 114.48(18) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 113.53(18) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 Si2 117.59(14) . . ?
C33 C34 H34A 107.9 . . ?
Si2 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
Si2 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C36 C35 Si1 115.77(15) . . ?
C36 C35 H35A 108.3 . . ?
Si1 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
Si1 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 113.04(18) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 113.44(19) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 114.72(19) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 114.79(18) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 114.74(19) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 113.10(19) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 113.85(19) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 114.2(2) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 113.34(19) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 114.14(18) . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 C47 113.80(18) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 114.96(18) . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 Si2 117.32(15) . . ?
C47 C48 H48A 108.0 . . ?
Si2 C48 H48A 108.0 . . ?
C47 C48 H48B 108.0 . . ?
Si2 C48 H48B 108.0 . . ?
H48A C48 H48B 107.2 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C135 Si3 C121 106.72(8) . . ?
C135 Si3 C107 110.14(8) . . ?
C121 Si3 C107 109.56(8) . . ?
C135 Si3 C101 110.81(8) . . ?
C121 Si3 C101 110.85(8) . . ?
C107 Si3 C101 108.73(8) . . ?
C148 Si4 C134 107.40(8) . . ?
C148 Si4 C120 108.52(8) . . ?
C134 Si4 C120 110.87(8) . . ?
C148 Si4 C104 111.79(8) . . ?
C134 Si4 C104 109.23(8) . . ?
C120 Si4 C104 109.03(8) . . ?
C102 O3 C149 113.93(14) . . ?
C103 O4 C150 113.46(14) . . ?
C106 C101 C102 116.27(14) . . ?
C106 C101 Si3 124.22(12) . . ?
C102 C101 Si3 119.50(12) . . ?
O3 C102 C103 120.90(14) . . ?
O3 C102 C101 117.38(14) . . ?
C103 C102 C101 121.68(14) . . ?
O4 C103 C102 120.62(14) . . ?
O4 C103 C104 117.55(14) . . ?
C102 C103 C104 121.79(14) . . ?
C103 C104 C105 116.26(14) . . ?
C103 C104 Si4 119.93(12) . . ?
C105 C104 Si4 123.73(12) . . ?
C106 C105 C104 121.72(15) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C105 C106 C101 122.04(15) . . ?
C105 C106 H106 119.0 . . ?
C101 C106 H106 119.0 . . ?
C108 C107 Si3 116.33(12) . . ?
C108 C107 H10C 108.2 . . ?
Si3 C107 H10C 108.2 . . ?
C108 C107 H10D 108.2 . . ?
Si3 C107 H10D 108.2 . . ?
H10C C107 H10D 107.4 . . ?
C109 C108 C107 113.98(16) . . ?
C109 C108 H10E 108.8 . . ?
C107 C108 H10E 108.8 . . ?
C109 C108 H10F 108.8 . . ?
C107 C108 H10F 108.8 . . ?
H10E C108 H10F 107.7 . . ?
C110 C109 C108 115.45(16) . . ?
C110 C109 H10G 108.4 . . ?
C108 C109 H10G 108.4 . . ?
C110 C109 H10H 108.4 . . ?
C108 C109 H10H 108.4 . . ?
H10G C109 H10H 107.5 . . ?
C111 C110 C109 114.65(18) . . ?
C111 C110 H11C 108.6 . . ?
C109 C110 H11C 108.6 . . ?
C111 C110 H11D 108.6 . . ?
C109 C110 H11D 108.6 . . ?
H11C C110 H11D 107.6 . . ?
C110 C111 C112 113.02(19) . . ?
C110 C111 H11E 109.0 . . ?
C112 C111 H11E 109.0 . . ?
C110 C111 H11F 109.0 . . ?
C112 C111 H11F 109.0 . . ?
H11E C111 H11F 107.8 . . ?
C113 C112 C111 115.6(2) . . ?
C113 C112 H11G 108.4 . . ?
C111 C112 H11G 108.4 . . ?
C113 C112 H11H 108.4 . . ?
C111 C112 H11H 108.4 . . ?
H11G C112 H11H 107.4 . . ?
C112 C113 C114 112.9(2) . . ?
C112 C113 H11I 109.0 . . ?
C114 C113 H11I 109.0 . . ?
C112 C113 H11J 109.0 . . ?
C114 C113 H11J 109.0 . . ?
H11I C113 H11J 107.8 . . ?
C113 C114 C115 115.3(2) . . ?
C113 C114 H11K 108.4 . . ?
C115 C114 H11K 108.4 . . ?
C113 C114 H11L 108.4 . . ?
C115 C114 H11L 108.4 . . ?
H11K C114 H11L 107.5 . . ?
C116 C115 C114 111.72(19) . . ?
C116 C115 H11M 109.3 . . ?
C114 C115 H11M 109.3 . . ?
C116 C115 H11N 109.3 . . ?
C114 C115 H11N 109.3 . . ?
H11M C115 H11N 107.9 . . ?
C115 C116 C117 115.37(18) . . ?
C115 C116 H11O 108.4 . . ?
C117 C116 H11O 108.4 . . ?
C115 C116 H11P 108.4 . . ?
C117 C116 H11P 108.4 . . ?
H11O C116 H11P 107.5 . . ?
C118 C117 C116 113.16(18) . . ?
C118 C117 H11Q 108.9 . . ?
C116 C117 H11Q 108.9 . . ?
C118 C117 H11R 108.9 . . ?
C116 C117 H11R 108.9 . . ?
H11Q C117 H11R 107.8 . . ?
C117 C118 C119 115.14(17) . . ?
C117 C118 H11S 108.5 . . ?
C119 C118 H11S 108.5 . . ?
C117 C118 H11T 108.5 . . ?
C119 C118 H11T 108.5 . . ?
H11S C118 H11T 107.5 . . ?
C120 C119 C118 114.58(16) . . ?
C120 C119 H11U 108.6 . . ?
C118 C119 H11U 108.6 . . ?
C120 C119 H11V 108.6 . . ?
C118 C119 H11V 108.6 . . ?
H11U C119 H11V 107.6 . . ?
C119 C120 Si4 116.33(13) . . ?
C119 C120 H12C 108.2 . . ?
Si4 C120 H12C 108.2 . . ?
C119 C120 H12D 108.2 . . ?
Si4 C120 H12D 108.2 . . ?
H12C C120 H12D 107.4 . . ?
C122 C121 Si3 118.70(13) . . ?
C122 C121 H12E 107.6 . . ?
Si3 C121 H12E 107.6 . . ?
C122 C121 H12F 107.6 . . ?
Si3 C121 H12F 107.6 . . ?
H12E C121 H12F 107.1 . . ?
C121 C122 C123 112.72(16) . . ?
C121 C122 H12G 109.0 . . ?
C123 C122 H12G 109.0 . . ?
C121 C122 H12H 109.0 . . ?
C123 C122 H12H 109.0 . . ?
H12G C122 H12H 107.8 . . ?
C124 C123 C122 115.98(17) . . ?
C124 C123 H12I 108.3 . . ?
C122 C123 H12I 108.3 . . ?
C124 C123 H12J 108.3 . . ?
C122 C123 H12J 108.3 . . ?
H12I C123 H12J 107.4 . . ?
C125 C124 C123 118.7(2) . . ?
C123 C124 C225 92.7(6) . . ?
C125 C124 H12K 107.6 . . ?
C123 C124 H12K 107.6 . . ?
C125 C124 H12L 107.6 . . ?
C123 C124 H12L 107.6 . . ?
H12K C124 H12L 107.1 . . ?
C124 C125 C126 114.4(2) . . ?
C124 C125 H12M 108.7 . . ?
C126 C125 H12M 108.7 . . ?
C124 C125 H12N 108.7 . . ?
C126 C125 H12N 108.7 . . ?
H12M C125 H12N 107.6 . . ?
C125 C126 C127 112.1(2) . . ?
C125 C126 H12O 109.2 . . ?
C127 C126 H12O 109.2 . . ?
C125 C126 H12P 109.2 . . ?
C127 C126 H12P 109.2 . . ?
H12O C126 H12P 107.9 . . ?
C226 C225 C124 115.2(12) . . ?
C226 C225 H22C 108.5 . . ?
C124 C225 H22C 108.5 . . ?
C226 C225 H22D 108.5 . . ?
C124 C225 H22D 108.5 . . ?
H22C C225 H22D 107.5 . . ?
C127 C226 C225 105.6(12) . . ?
C127 C226 H22E 110.6 . . ?
C225 C226 H22E 110.6 . . ?
C127 C226 H22F 110.6 . . ?
C225 C226 H22F 110.6 . . ?
H22E C226 H22F 108.7 . . ?
C226 C127 C128 132.9(7) . . ?
C128 C127 C126 113.62(19) . . ?
C128 C127 H12Q 108.8 . . ?
C126 C127 H12Q 108.8 . . ?
C128 C127 H12R 108.8 . . ?
C126 C127 H12R 108.8 . . ?
H12Q C127 H12R 107.7 . . ?
C129 C128 C127 118.5(2) . . ?
C229 C128 C127 135.0(5) . . ?
C129 C128 H12S 107.7 . . ?
C127 C128 H12S 107.7 . . ?
C129 C128 H12T 107.7 . . ?
C127 C128 H12T 107.7 . . ?
H12S C128 H12T 107.1 . . ?
C128 C129 C130 115.6(2) . . ?
C128 C129 H12U 108.4 . . ?
C130 C129 H12U 108.4 . . ?
C128 C129 H12V 108.4 . . ?
C130 C129 H12V 108.4 . . ?
H12U C129 H12V 107.4 . . ?
C131 C130 C129 114.0(2) . . ?
C131 C130 H13C 108.8 . . ?
C129 C130 H13C 108.8 . . ?
C131 C130 H13D 108.8 . . ?
C129 C130 H13D 108.8 . . ?
H13C C130 H13D 107.7 . . ?
C130 C131 C132 113.8(3) . . ?
C130 C131 H13E 108.8 . . ?
C132 C131 H13E 108.8 . . ?
C130 C131 H13F 108.8 . . ?
C132 C131 H13F 108.8 . . ?
H13E C131 H13F 107.7 . . ?
C131 C132 C133 114.6(2) . . ?
C131 C132 H13G 108.6 . . ?
C133 C132 H13G 108.6 . . ?
C131 C132 H13H 108.6 . . ?
C133 C132 H13H 108.6 . . ?
H13G C132 H13H 107.6 . . ?
C128 C229 C230 117.9(11) . . ?
C128 C229 H22G 107.8 . . ?
C230 C229 H22G 107.8 . . ?
C128 C229 H22H 107.8 . . ?
C230 C229 H22H 107.8 . . ?
H22G C229 H22H 107.2 . . ?
C231 C230 C229 112.5(15) . . ?
C231 C230 H23C 109.1 . . ?
C229 C230 H23C 109.1 . . ?
C231 C230 H23D 109.1 . . ?
C229 C230 H23D 109.1 . . ?
H23C C230 H23D 107.8 . . ?
C230 C231 C232 112.9(13) . . ?
C230 C231 H23E 109.0 . . ?
C232 C231 H23E 109.0 . . ?
C230 C231 H23F 109.0 . . ?
C232 C231 H23F 109.0 . . ?
H23E C231 H23F 107.8 . . ?
C231 C232 C133 112.9(8) . . ?
C231 C232 H23G 109.0 . . ?
C133 C232 H23G 109.0 . . ?
C231 C232 H23H 109.0 . . ?
C133 C232 H23H 109.0 . . ?
H23G C232 H23H 107.8 . . ?
C132 C133 C134 113.77(16) . . ?
C134 C133 C232 104.5(4) . . ?
C132 C133 H13I 108.8 . . ?
C134 C133 H13I 108.8 . . ?
C132 C133 H13J 108.8 . . ?
C134 C133 H13J 108.8 . . ?
H13I C133 H13J 107.7 . . ?
C133 C134 Si4 117.10(12) . . ?
C133 C134 H13K 108.0 . . ?
Si4 C134 H13K 108.0 . . ?
C133 C134 H13L 108.0 . . ?
Si4 C134 H13L 108.0 . . ?
H13K C134 H13L 107.3 . . ?
C136 C135 Si3 118.45(13) . . ?
C136 C135 H13M 107.7 . . ?
Si3 C135 H13M 107.7 . . ?
C136 C135 H13N 107.7 . . ?
Si3 C135 H13N 107.7 . . ?
H13M C135 H13N 107.1 . . ?
C237 C136 C135 118.5(4) . . ?
C135 C136 C137 109.9(2) . . ?
C135 C136 H13O 109.7 . . ?
C137 C136 H13O 109.7 . . ?
C135 C136 H13P 109.7 . . ?
C137 C136 H13P 109.7 . . ?
H13O C136 H13P 108.2 . . ?
C138 C137 C136 114.7(3) . . ?
C138 C137 H13Q 108.6 . . ?
C136 C137 H13Q 108.6 . . ?
C138 C137 H13R 108.6 . . ?
C136 C137 H13R 108.6 . . ?
H13Q C137 H13R 107.6 . . ?
C137 C138 C139 112.7(3) . . ?
C137 C138 H13S 109.0 . . ?
C139 C138 H13S 109.0 . . ?
C137 C138 H13T 109.0 . . ?
C139 C138 H13T 109.0 . . ?
H13S C138 H13T 107.8 . . ?
C138 C139 C140 112.5(3) . . ?
C138 C139 H13U 109.1 . . ?
C140 C139 H13U 109.1 . . ?
C138 C139 H13V 109.1 . . ?
C140 C139 H13V 109.1 . . ?
H13U C139 H13V 107.8 . . ?
C141 C140 C139 114.5(3) . . ?
C141 C140 H14C 108.6 . . ?
C139 C140 H14C 108.6 . . ?
C141 C140 H14D 108.6 . . ?
C139 C140 H14D 108.6 . . ?
H14C C140 H14D 107.6 . . ?
C140 C141 C142 110.9(4) . . ?
C140 C141 H14E 109.5 . . ?
C142 C141 H14E 109.5 . . ?
C140 C141 H14F 109.5 . . ?
C142 C141 H14F 109.5 . . ?
H14E C141 H14F 108.0 . . ?
C136 C237 C238 116.8(8) . . ?
C136 C237 H23I 108.1 . . ?
C238 C237 H23I 108.1 . . ?
C136 C237 H23J 108.1 . . ?
C238 C237 H23J 108.1 . . ?
H23I C237 H23J 107.3 . . ?
C239 C238 C237 116.5(10) . . ?
C239 C238 H23K 108.2 . . ?
C237 C238 H23K 108.2 . . ?
C239 C238 H23L 108.2 . . ?
C237 C238 H23L 108.2 . . ?
H23K C238 H23L 107.3 . . ?
C238 C239 C240 113.0(8) . . ?
C238 C239 H23M 109.0 . . ?
C240 C239 H23M 109.0 . . ?
C238 C239 H23N 109.0 . . ?
C240 C239 H23N 109.0 . . ?
H23M C239 H23N 107.8 . . ?
C241 C240 C239 120.7(7) . . ?
C241 C240 H24C 107.2 . . ?
C239 C240 H24C 107.2 . . ?
C241 C240 H24D 107.2 . . ?
C239 C240 H24D 107.2 . . ?
H24C C240 H24D 106.8 . . ?
C142 C241 C240 101.2(6) . . ?
C142 C241 H24E 111.5 . . ?
C240 C241 H24E 111.5 . . ?
C142 C241 H24F 111.5 . . ?
C240 C241 H24F 111.5 . . ?
H24E C241 H24F 109.3 . . ?
C241 C142 C143 134.3(5) . . ?
C143 C142 C141 108.1(3) . . ?
C143 C142 H14G 110.1 . . ?
C141 C142 H14G 110.1 . . ?
C143 C142 H14H 110.1 . . ?
C141 C142 H14H 110.1 . . ?
H14G C142 H14H 108.4 . . ?
C144 C143 C142 114.3(3) . . ?
C144 C143 H14I 108.7 . . ?
C142 C143 H14I 108.7 . . ?
C144 C143 H14J 108.7 . . ?
C142 C143 H14J 108.7 . . ?
H14I C143 H14J 107.6 . . ?
C143 C144 C145 114.9(2) . . ?
C143 C144 H14K 108.5 . . ?
C145 C144 H14K 108.5 . . ?
C143 C144 H14L 108.5 . . ?
C145 C144 H14L 108.5 . . ?
H14K C144 H14L 107.5 . . ?
C144 C145 C146 116.02(19) . . ?
C144 C145 H14M 108.3 . . ?
C146 C145 H14M 108.3 . . ?
C144 C145 H14N 108.3 . . ?
C146 C145 H14N 108.3 . . ?
H14M C145 H14N 107.4 . . ?
C147 C146 C145 114.42(17) . . ?
C147 C146 H14O 108.7 . . ?
C145 C146 H14O 108.7 . . ?
C147 C146 H14P 108.7 . . ?
C145 C146 H14P 108.7 . . ?
H14O C146 H14P 107.6 . . ?
C146 C147 C148 112.25(15) . . ?
C146 C147 H14Q 109.2 . . ?
C148 C147 H14Q 109.2 . . ?
C146 C147 H14R 109.2 . . ?
C148 C147 H14R 109.2 . . ?
H14Q C147 H14R 107.9 . . ?
C147 C148 Si4 117.33(12) . . ?
C147 C148 H14S 108.0 . . ?
Si4 C148 H14S 108.0 . . ?
C147 C148 H14T 108.0 . . ?
Si4 C148 H14T 108.0 . . ?
H14S C148 H14T 107.2 . . ?
O3 C149 H14U 109.5 . . ?
O3 C149 H14V 109.5 . . ?
H14U C149 H14V 109.5 . . ?
O3 C149 H14W 109.5 . . ?
H14U C149 H14W 109.5 . . ?
H14V C149 H14W 109.5 . . ?
O4 C150 H15C 109.5 . . ?
O4 C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
O4 C150 H15E 109.5 . . ?
H15C C150 H15E 109.5 . . ?
H15D C150 H15E 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
C21 Si1 C1 C2 -49.38(18) . . . . ?
C35 Si1 C1 C2 72.41(17) . . . . ?
C7 Si1 C1 C2 -170.56(15) . . . . ?
C21 Si1 C1 C6 134.22(17) . . . . ?
C35 Si1 C1 C6 -103.99(17) . . . . ?
C7 Si1 C1 C6 13.05(19) . . . . ?
C49 O1 C2 C1 -119.6(2) . . . . ?
C49 O1 C2 C3 61.6(3) . . . . ?
C6 C1 C2 O1 178.21(17) . . . . ?
Si1 C1 C2 O1 1.6(2) . . . . ?
C6 C1 C2 C3 -3.0(3) . . . . ?
Si1 C1 C2 C3 -179.57(15) . . . . ?
C50 O2 C3 C2 64.8(3) . . . . ?
C50 O2 C3 C4 -119.0(2) . . . . ?
O1 C2 C3 O2 0.7(3) . . . . ?
C1 C2 C3 O2 -178.09(18) . . . . ?
O1 C2 C3 C4 -175.28(18) . . . . ?
C1 C2 C3 C4 5.9(3) . . . . ?
O2 C3 C4 C5 179.55(18) . . . . ?
C2 C3 C4 C5 -4.3(3) . . . . ?
O2 C3 C4 Si2 -9.2(3) . . . . ?
C2 C3 C4 Si2 166.94(15) . . . . ?
C34 Si2 C4 C5 -131.72(17) . . . . ?
C48 Si2 C4 C5 109.59(18) . . . . ?
C20 Si2 C4 C5 -6.9(2) . . . . ?
C34 Si2 C4 C3 57.58(18) . . . . ?
C48 Si2 C4 C3 -61.10(19) . . . . ?
C20 Si2 C4 C3 -177.64(16) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
Si2 C4 C5 C6 -170.85(16) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
Si1 C1 C6 C5 175.21(16) . . . . ?
C21 Si1 C7 C8 -50.96(16) . . . . ?
C35 Si1 C7 C8 -172.59(14) . . . . ?
C1 Si1 C7 C8 70.65(16) . . . . ?
Si1 C7 C8 C9 -167.46(14) . . . . ?
C7 C8 C9 C10 79.0(2) . . . . ?
C8 C9 C10 C11 76.4(2) . . . . ?
C9 C10 C11 C12 178.70(18) . . . . ?
C10 C11 C12 C13 -168.5(2) . . . . ?
C11 C12 C13 C14 175.6(2) . . . . ?
C12 C13 C14 C15 79.8(3) . . . . ?
C13 C14 C15 C16 73.7(3) . . . . ?
C14 C15 C16 C17 169.01(19) . . . . ?
C15 C16 C17 C18 61.9(3) . . . . ?
C16 C17 C18 C19 66.0(3) . . . . ?
C17 C18 C19 C20 177.45(17) . . . . ?
C18 C19 C20 Si2 -178.78(14) . . . . ?
C34 Si2 C20 C19 51.92(18) . . . . ?
C48 Si2 C20 C19 168.76(16) . . . . ?
C4 Si2 C20 C19 -73.78(18) . . . . ?
C35 Si1 C21 C22 -158.50(15) . . . . ?
C7 Si1 C21 C22 81.28(17) . . . . ?
C1 Si1 C21 C22 -38.35(18) . . . . ?
Si1 C21 C22 C23 173.58(15) . . . . ?
C21 C22 C23 C24 -177.33(19) . . . . ?
C22 C23 C24 C25 69.6(3) . . . . ?
C23 C24 C25 C26 -169.05(19) . . . . ?
C24 C25 C26 C27 -178.27(18) . . . . ?
C25 C26 C27 C28 -162.6(2) . . . . ?
C26 C27 C28 C29 -176.6(2) . . . . ?
C27 C28 C29 C30 -48.5(3) . . . . ?
C28 C29 C30 C31 -55.1(3) . . . . ?
C29 C30 C31 C32 171.9(2) . . . . ?
C30 C31 C32 C33 -159.75(19) . . . . ?
C31 C32 C33 C34 174.25(18) . . . . ?
C32 C33 C34 Si2 -158.64(15) . . . . ?
C48 Si2 C34 C33 163.83(15) . . . . ?
C20 Si2 C34 C33 -79.38(17) . . . . ?
C4 Si2 C34 C33 44.36(18) . . . . ?
C21 Si1 C35 C36 -46.17(18) . . . . ?
C7 Si1 C35 C36 75.21(17) . . . . ?
C1 Si1 C35 C36 -168.17(15) . . . . ?
Si1 C35 C36 C37 -173.66(15) . . . . ?
C35 C36 C37 C38 77.0(2) . . . . ?
C36 C37 C38 C39 -169.72(18) . . . . ?
C37 C38 C39 C40 61.9(3) . . . . ?
C38 C39 C40 C41 52.3(3) . . . . ?
C39 C40 C41 C42 173.57(19) . . . . ?
C40 C41 C42 C43 173.3(2) . . . . ?
C41 C42 C43 C44 -70.3(3) . . . . ?
C42 C43 C44 C45 -174.86(19) . . . . ?
C43 C44 C45 C46 174.34(19) . . . . ?
C44 C45 C46 C47 -178.64(18) . . . . ?
C45 C46 C47 C48 174.04(18) . . . . ?
C46 C47 C48 Si2 87.2(2) . . . . ?
C34 Si2 C48 C47 178.91(15) . . . . ?
C20 Si2 C48 C47 59.29(17) . . . . ?
C4 Si2 C48 C47 -58.80(17) . . . . ?
C135 Si3 C101 C106 -122.43(15) . . . . ?
C121 Si3 C101 C106 119.26(15) . . . . ?
C107 Si3 C101 C106 -1.24(17) . . . . ?
C135 Si3 C101 C102 56.56(15) . . . . ?
C121 Si3 C101 C102 -61.76(15) . . . . ?
C107 Si3 C101 C102 177.75(13) . . . . ?
C149 O3 C102 C103 -64.3(2) . . . . ?
C149 O3 C102 C101 117.72(17) . . . . ?
C106 C101 C102 O3 -178.52(14) . . . . ?
Si3 C101 C102 O3 2.4(2) . . . . ?
C106 C101 C102 C103 3.6(2) . . . . ?
Si3 C101 C102 C103 -175.51(13) . . . . ?
C150 O4 C103 C102 -65.2(2) . . . . ?
C150 O4 C103 C104 117.14(18) . . . . ?
O3 C102 C103 O4 -1.1(2) . . . . ?
C101 C102 C103 O4 176.79(15) . . . . ?
O3 C102 C103 C104 176.53(15) . . . . ?
C101 C102 C103 C104 -5.6(3) . . . . ?
O4 C103 C104 C105 -179.29(15) . . . . ?
C102 C103 C104 C105 3.1(2) . . . . ?
O4 C103 C104 Si4 3.6(2) . . . . ?
C102 C103 C104 Si4 -174.01(13) . . . . ?
C148 Si4 C104 C103 -62.39(15) . . . . ?
C134 Si4 C104 C103 56.34(15) . . . . ?
C120 Si4 C104 C103 177.63(13) . . . . ?
C148 Si4 C104 C105 120.79(15) . . . . ?
C134 Si4 C104 C105 -120.49(15) . . . . ?
C120 Si4 C104 C105 0.80(17) . . . . ?
C103 C104 C105 C106 1.3(2) . . . . ?
Si4 C104 C105 C106 178.19(13) . . . . ?
C104 C105 C106 C101 -3.2(3) . . . . ?
C102 C101 C106 C105 0.8(2) . . . . ?
Si3 C101 C106 C105 179.77(13) . . . . ?
C135 Si3 C107 C108 46.50(16) . . . . ?
C121 Si3 C107 C108 163.61(14) . . . . ?
C101 Si3 C107 C108 -75.10(15) . . . . ?
Si3 C107 C108 C109 -174.10(14) . . . . ?
C107 C108 C109 C110 -65.1(3) . . . . ?
C108 C109 C110 C111 -59.2(2) . . . . ?
C109 C110 C111 C112 -166.51(17) . . . . ?
C110 C111 C112 C113 -173.56(19) . . . . ?
C111 C112 C113 C114 72.9(3) . . . . ?
C112 C113 C114 C115 -173.3(2) . . . . ?
C113 C114 C115 C116 174.6(2) . . . . ?
C114 C115 C116 C117 -164.94(19) . . . . ?
C115 C116 C117 C118 179.08(17) . . . . ?
C116 C117 C118 C119 -57.0(2) . . . . ?
C117 C118 C119 C120 -58.5(2) . . . . ?
C118 C119 C120 Si4 -176.01(14) . . . . ?
C148 Si4 C120 C119 151.27(14) . . . . ?
C134 Si4 C120 C119 33.54(16) . . . . ?
C104 Si4 C120 C119 -86.75(15) . . . . ?
C135 Si3 C121 C122 178.23(13) . . . . ?
C107 Si3 C121 C122 59.00(16) . . . . ?
C101 Si3 C121 C122 -61.00(16) . . . . ?
Si3 C121 C122 C123 173.62(13) . . . . ?
C121 C122 C123 C124 168.34(18) . . . . ?
C122 C123 C124 C125 58.5(3) . . . . ?
C122 C123 C124 C225 75.1(5) . . . . ?
C123 C124 C125 C126 69.9(3) . . . . ?
C124 C125 C126 C127 -175.7(2) . . . . ?
C123 C124 C225 C226 173.3(11) . . . . ?
C124 C225 C226 C127 -178.2(8) . . . . ?
C225 C226 C127 C128 110.4(10) . . . . ?
C125 C126 C127 C128 -168.6(2) . . . . ?
C127 C128 C129 C130 -56.8(3) . . . . ?
C128 C129 C130 C131 -58.6(3) . . . . ?
C129 C130 C131 C132 -162.7(3) . . . . ?
C130 C131 C132 C133 -65.9(3) . . . . ?
C127 C128 C229 C230 21.9(16) . . . . ?
C128 C229 C230 C231 80.6(17) . . . . ?
C229 C230 C231 C232 165.7(12) . . . . ?
C230 C231 C232 C133 59.0(15) . . . . ?
C131 C132 C133 C134 176.7(2) . . . . ?
C231 C232 C133 C134 175.1(8) . . . . ?
C132 C133 C134 Si4 168.29(15) . . . . ?
C232 C133 C134 Si4 -147.4(5) . . . . ?
C148 Si4 C134 C133 157.98(14) . . . . ?
C120 Si4 C134 C133 -83.62(16) . . . . ?
C104 Si4 C134 C133 36.55(16) . . . . ?
C121 Si3 C135 C136 147.34(15) . . . . ?
C107 Si3 C135 C136 -93.80(16) . . . . ?
C101 Si3 C135 C136 26.55(17) . . . . ?
Si3 C135 C136 C237 163.1(6) . . . . ?
Si3 C135 C136 C137 -173.40(19) . . . . ?
C135 C136 C137 C138 168.5(2) . . . . ?
C136 C137 C138 C139 69.2(4) . . . . ?
C137 C138 C139 C140 174.6(3) . . . . ?
C138 C139 C140 C141 70.1(4) . . . . ?
C139 C140 C141 C142 74.7(5) . . . . ?
C135 C136 C237 C238 -175.3(8) . . . . ?
C136 C237 C238 C239 -54.9(15) . . . . ?
C237 C238 C239 C240 -164.1(9) . . . . ?
C238 C239 C240 C241 -61.9(12) . . . . ?
C239 C240 C241 C142 -63.2(10) . . . . ?
C240 C241 C142 C143 -70.6(8) . . . . ?
C140 C141 C142 C143 -174.5(3) . . . . ?
C241 C142 C143 C144 -152.8(6) . . . . ?
C141 C142 C143 C144 178.4(3) . . . . ?
C142 C143 C144 C145 -176.3(2) . . . . ?
C143 C144 C145 C146 65.6(3) . . . . ?
C144 C145 C146 C147 61.1(3) . . . . ?
C145 C146 C147 C148 171.72(17) . . . . ?
C146 C147 C148 Si4 176.13(13) . . . . ?
C134 Si4 C148 C147 178.20(13) . . . . ?
C120 Si4 C148 C147 58.28(15) . . . . ?
C104 Si4 C148 C147 -62.00(15) . . . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: a mixture of tetrahydrofuran and methanol'
