# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_kbg326
_database_code_depnum_ccdc_archive 'CCDC 1839015'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H64 O14 Si10, 7(C6 H6)'
_chemical_formula_sum            'C120 H106 O14 Si10'
_chemical_formula_weight         2052.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7786(4)
_cell_length_b                   15.4840(5)
_cell_length_c                   18.0102(6)
_cell_angle_alpha                109.5842(14)
_cell_angle_beta                 97.1583(15)
_cell_angle_gamma                103.2582(18)
_cell_volume                     2689.10(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      73.46

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.666
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3145
_exptl_absorpt_correction_T_max  0.4705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            84678
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         73.853
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             10474
_reflns_number_gt                9574
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0448P)²+1.6363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10474
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.19323(4) 0.51508(3) 0.33675(2) 0.01641(9) Uani 1 1 d . . . . .
Si2 Si 0.47518(4) 0.65612(3) 0.42399(2) 0.01568(9) Uani 1 1 d . . . . .
Si3 Si 0.57508(4) 0.66557(3) 0.59634(2) 0.01521(9) Uani 1 1 d . . . . .
Si4 Si 0.38763(4) 0.49782(3) 0.62239(2) 0.01563(9) Uani 1 1 d . . . . .
Si5 Si 0.80608(4) 0.59449(3) 0.54326(2) 0.01547(9) Uani 1 1 d . . . . .
O1 O 0.32955(10) 0.60113(7) 0.37027(6) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.57777(10) 0.60125(7) 0.38587(6) 0.0188(2) Uani 1 1 d . . . . .
O3 O 0.48197(10) 0.65848(7) 0.51515(6) 0.0183(2) Uani 1 1 d . . . . .
O4 O 0.51660(10) 0.57273(7) 0.61772(6) 0.0186(2) Uani 1 1 d . . . . .
O5 O 0.27178(10) 0.47885(7) 0.54722(6) 0.0190(2) Uani 1 1 d . . . . .
O6 O 0.71987(10) 0.66507(7) 0.58049(6) 0.0187(2) Uani 1 1 d . . . . .
O7 O 0.83069(10) 0.53326(7) 0.59703(6) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.24293(18) 0.03766(13) -0.15960(11) 0.0331(4) Uani 1 1 d . . . . .
H1 H 0.3269 0.0833 -0.1407 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2182(2) -0.04354(14) -0.22905(12) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.2856 -0.0534 -0.2573 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0964(2) -0.11007(13) -0.25739(11) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.0804 -0.1656 -0.3048 0.042 Uiso 1 1 calc R U . . .
C4 C -0.00221(19) -0.09575(13) -0.21669(11) 0.0332(4) Uani 1 1 d . . . . .
H4 H -0.0863 -0.1411 -0.2365 0.040 Uiso 1 1 calc R U . . .
C5 C 0.02145(17) -0.01525(12) -0.14692(10) 0.0288(4) Uani 1 1 d . . . . .
H5 H -0.0465 -0.0060 -0.1189 0.035 Uiso 1 1 calc R U . . .
C6 C 0.14449(17) 0.05233(11) -0.11755(9) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.16870(17) 0.13485(12) -0.04400(10) 0.0272(3) Uani 1 1 d . . . . .
C8 C 0.18572(17) 0.20165(12) 0.01792(10) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.19435(16) 0.27749(11) 0.09322(9) 0.0235(3) Uani 1 1 d . . . . .
C10 C 0.09395(16) 0.26617(11) 0.13459(10) 0.0253(3) Uani 1 1 d . . . . .
H10 H 0.0223 0.2095 0.1127 0.030 Uiso 1 1 calc R U . . .
C11 C 0.09838(15) 0.33695(11) 0.20717(9) 0.0233(3) Uani 1 1 d . . . . .
H11 H 0.0295 0.3278 0.2344 0.028 Uiso 1 1 calc R U . . .
C12 C 0.20186(14) 0.42183(11) 0.24155(9) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.30197(15) 0.43207(11) 0.19976(9) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.3734 0.4888 0.2216 0.026 Uiso 1 1 calc R U . . .
C14 C 0.29949(16) 0.36107(12) 0.12691(9) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.3692 0.3694 0.1001 0.029 Uiso 1 1 calc R U . . .
C15 C 0.05690(15) 0.56420(12) 0.31972(10) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.0494 0.6085 0.3714 0.037 Uiso 1 1 calc R U . . .
H15B H -0.0245 0.5118 0.2953 0.037 Uiso 1 1 calc R U . . .
H15C H 0.0733 0.5984 0.2833 0.037 Uiso 1 1 calc R U . . .
C16 C 0.51927(15) 0.77916(10) 0.42508(9) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.42713(16) 0.81422(12) 0.39175(10) 0.0245(3) Uani 1 1 d . . . . .
H17 H 0.3395 0.7748 0.3696 0.029 Uiso 1 1 calc R U . . .
C18 C 0.46159(19) 0.90554(13) 0.39052(11) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.3979 0.9282 0.3676 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5892(2) 0.96372(12) 0.42285(12) 0.0360(4) Uani 1 1 d . . . . .
H19 H 0.6134 1.0257 0.4208 0.043 Uiso 1 1 calc R U . . .
C20 C 0.68091(19) 0.93168(12) 0.45797(12) 0.0351(4) Uani 1 1 d . . . . .
H20 H 0.7678 0.9721 0.4812 0.042 Uiso 1 1 calc R U . . .
C21 C 0.64612(16) 0.84030(12) 0.45931(10) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.7097 0.8189 0.4839 0.032 Uiso 1 1 calc R U . . .
C22 C 0.96567(14) 0.66720(10) 0.54015(8) 0.0178(3) Uani 1 1 d . . . . .
C23 C 0.97548(15) 0.74166(11) 0.51189(10) 0.0240(3) Uani 1 1 d . . . . .
H23 H 0.8986 0.7571 0.4959 0.029 Uiso 1 1 calc R U . . .
C24 C 1.09516(16) 0.79359(12) 0.50666(10) 0.0278(4) Uani 1 1 d . . . . .
H24 H 1.1000 0.8442 0.4876 0.033 Uiso 1 1 calc R U . . .
C25 C 1.20758(15) 0.77120(12) 0.52942(10) 0.0261(3) Uani 1 1 d . . . . .
H25 H 1.2897 0.8063 0.5257 0.031 Uiso 1 1 calc R U . . .
C26 C 1.20009(15) 0.69762(12) 0.55760(10) 0.0267(3) Uani 1 1 d . . . . .
H26 H 1.2773 0.6825 0.5733 0.032 Uiso 1 1 calc R U . . .
C27 C 1.08067(15) 0.64610(11) 0.56296(9) 0.0223(3) Uani 1 1 d . . . . .
H27 H 1.0766 0.5958 0.5824 0.027 Uiso 1 1 calc R U . . .
C28 C 0.58293(13) 0.77617(10) 0.68031(9) 0.0174(3) Uani 1 1 d . . . . .
C29 C 0.54877(15) 0.85275(11) 0.66761(9) 0.0224(3) Uani 1 1 d . . . . .
H29 H 0.5230 0.8493 0.6140 0.027 Uiso 1 1 calc R U . . .
C30 C 0.55223(17) 0.93383(12) 0.73257(10) 0.0268(3) Uani 1 1 d . . . . .
H30 H 0.5278 0.9851 0.7233 0.032 Uiso 1 1 calc R U . . .
C31 C 0.59109(16) 0.94005(12) 0.81081(10) 0.0275(4) Uani 1 1 d . . . . .
H31 H 0.5931 0.9955 0.8551 0.033 Uiso 1 1 calc R U . . .
C32 C 0.62700(17) 0.86566(12) 0.82464(10) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.6548 0.8704 0.8784 0.033 Uiso 1 1 calc R U . . .
C33 C 0.62249(15) 0.78414(11) 0.76000(9) 0.0229(3) Uani 1 1 d . . . . .
H33 H 0.6466 0.7330 0.7699 0.027 Uiso 1 1 calc R U . . .
C34 C 0.33608(14) 0.54270(11) 0.71833(9) 0.0196(3) Uani 1 1 d . . . . .
C35 C 0.30644(15) 0.63003(11) 0.74316(10) 0.0254(3) Uani 1 1 d . . . . .
H35 H 0.3140 0.6672 0.7104 0.030 Uiso 1 1 calc R U . . .
C36 C 0.26601(17) 0.66301(13) 0.81522(11) 0.0341(4) Uani 1 1 d . . . . .
H36 H 0.2465 0.7225 0.8316 0.041 Uiso 1 1 calc R U . . .
C37 C 0.25426(17) 0.60911(15) 0.86290(10) 0.0377(5) Uani 1 1 d . . . . .
H37 H 0.2266 0.6317 0.9121 0.045 Uiso 1 1 calc R U . . .
C38 C 0.28252(17) 0.52267(15) 0.83948(10) 0.0344(4) Uani 1 1 d . . . . .
H38 H 0.2739 0.4858 0.8724 0.041 Uiso 1 1 calc R U . . .
C39 C 0.32367(15) 0.48948(13) 0.76760(10) 0.0255(3) Uani 1 1 d . . . . .
H39 H 0.3435 0.4301 0.7519 0.031 Uiso 1 1 calc R U . . .
C40 C -0.1412(2) 0.10767(19) -0.27089(14) 0.0544(6) Uani 1 1 d . . . . .
H40 H -0.2116 0.0936 -0.2459 0.065 Uiso 1 1 calc R U . . .
C41 C -0.0771(2) 0.20077(18) -0.25663(15) 0.0518(5) Uani 1 1 d . . . . .
H41 H -0.1042 0.2511 -0.2223 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0262(2) 0.22223(18) -0.29152(15) 0.0497(5) Uani 1 1 d . . . . .
H42 H 0.0702 0.2871 -0.2812 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0657(2) 0.1497(2) -0.34139(15) 0.0544(6) Uani 1 1 d . . . . .
H43 H 0.1374 0.1640 -0.3654 0.065 Uiso 1 1 calc R U . . .
C44 C -0.0002(3) 0.0550(2) -0.35639(16) 0.0622(7) Uani 1 1 d . . . . .
H44 H 0.0262 0.0043 -0.3909 0.075 Uiso 1 1 calc R U . . .
C45 C -0.1037(3) 0.03502(19) -0.32114(16) 0.0614(7) Uani 1 1 d . . . . .
H45 H -0.1493 -0.0296 -0.3318 0.074 Uiso 1 1 calc R U . . .
C46 C 0.5650(2) 0.73465(15) 0.21510(11) 0.0405(5) Uani 1 1 d . . . . .
H46 H 0.5951 0.7798 0.2691 0.049 Uiso 1 1 calc R U . . .
C47 C 0.6495(2) 0.72503(15) 0.16335(12) 0.0393(4) Uani 1 1 d . . . . .
H47 H 0.7382 0.7632 0.1818 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6052(2) 0.65992(16) 0.08472(12) 0.0445(5) Uani 1 1 d . . . . .
H48 H 0.6635 0.6529 0.0491 0.053 Uiso 1 1 calc R U . . .
C49 C 0.4763(3) 0.60498(15) 0.05782(13) 0.0509(6) Uani 1 1 d . . . . .
H49 H 0.4455 0.5609 0.0034 0.061 Uiso 1 1 calc R U . . .
C50 C 0.3920(2) 0.61391(15) 0.10979(15) 0.0494(6) Uani 1 1 d . . . . .
H50 H 0.3034 0.5756 0.0915 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4370(2) 0.67870(16) 0.18836(14) 0.0467(5) Uani 1 1 d . . . . .
H51 H 0.3793 0.6848 0.2243 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6610(2) 1.09369(14) 1.02559(12) 0.0499(6) Uani 1 1 d . . . . .
H52 H 0.6375 1.0583 1.0583 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7814(2) 1.10308(14) 1.00506(14) 0.0495(6) Uani 1 1 d . . . . .
H53 H 0.8403 1.0735 1.0232 0.059 Uiso 1 1 calc R U . . .
C54 C 0.81614(19) 1.15551(14) 0.95819(13) 0.0400(4) Uani 1 1 d . . . . .
H54 H 0.8993 1.1626 0.9446 0.048 Uiso 1 1 calc R U . . .
C55 C 0.73001(18) 1.19740(12) 0.93119(11) 0.0324(4) Uani 1 1 d . . . . .
H55 H 0.7539 1.2334 0.8990 0.039 Uiso 1 1 calc R U . . .
C56 C 0.60873(18) 1.18727(12) 0.95077(12) 0.0342(4) Uani 1 1 d . . . . .
H56 H 0.5489 1.2155 0.9315 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5752(2) 1.13584(13) 0.99845(12) 0.0418(5) Uani 1 1 d . . . . .
H57 H 0.4925 1.1295 1.0126 0.050 Uiso 1 1 calc R U . . .
C58 C 0.02617(19) 0.45694(16) 1.05337(13) 0.0428(5) Uani 1 1 d . . . . .
H58 H 0.0442 0.4276 1.0905 0.051 Uiso 1 1 calc R U . . .
C58\ C 0.03305(19) 0.41515(15) 0.97424(14) 0.0424(5) Uani 1 1 d . . . . .
H58B H 0.0556 0.3569 0.9563 0.051 Uiso 1 1 calc R U . . .
C60 C 0.0069(2) 0.45857(16) 0.92091(12) 0.0433(5) Uani 1 1 d . . . . .
H60 H 0.0117 0.4301 0.8661 0.052 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 O7 1.6234(11) 2_666 ?
Si1 O1 1.6250(10) . ?
Si1 C15 1.8408(16) . ?
Si1 C12 1.8641(15) . ?
Si2 O1 1.6066(11) . ?
Si2 O3 1.6219(10) . ?
Si2 O2 1.6263(11) . ?
Si2 C16 1.8475(15) . ?
Si3 O4 1.6211(11) . ?
Si3 O6 1.6224(10) . ?
Si3 O3 1.6228(11) . ?
Si3 C28 1.8419(15) . ?
Si4 O5 1.6193(11) . ?
Si4 O2 1.6242(11) 2_666 ?
Si4 O4 1.6247(11) . ?
Si4 C34 1.8410(15) . ?
Si5 O7 1.6045(11) . ?
Si5 O5 1.6219(10) 2_666 ?
Si5 O6 1.6240(11) . ?
Si5 C22 1.8459(15) . ?
O2 Si4 1.6241(11) 2_666 ?
O5 Si5 1.6220(10) 2_666 ?
O7 Si1 1.6233(11) 2_666 ?
C1 C2 1.388(3) . ?
C1 C6 1.395(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(2) . ?
C7 C8 1.198(2) . ?
C8 C9 1.441(2) . ?
C9 C14 1.399(2) . ?
C9 C10 1.399(2) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(2) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(2) . ?
C16 C17 1.399(2) . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.397(2) . ?
C22 C27 1.400(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.398(2) . ?
C28 C33 1.401(2) . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.398(2) . ?
C34 C35 1.400(2) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.365(4) . ?
C40 C41 1.368(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.376(3) . ?
C46 C47 1.379(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.378(3) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C58\ 1.373(3) . ?
C58 C60 1.379(3) 2_567 ?
C58 H58 0.9500 . ?
C58\ C60 1.381(3) . ?
C58\ H58B 0.9500 . ?
C60 C58 1.379(3) 2_567 ?
C60 H60 0.9500 . ?

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
O7 Si1 O1 110.07(6) 2_666 . ?
O7 Si1 C15 108.25(7) 2_666 . ?
O1 Si1 C15 109.30(7) . . ?
O7 Si1 C12 108.88(6) 2_666 . ?
O1 Si1 C12 109.26(6) . . ?
C15 Si1 C12 111.06(7) . . ?
O1 Si2 O3 110.13(5) . . ?
O1 Si2 O2 110.39(6) . . ?
O3 Si2 O2 108.03(6) . . ?
O1 Si2 C16 108.14(6) . . ?
O3 Si2 C16 110.42(6) . . ?
O2 Si2 C16 109.74(6) . . ?
O4 Si3 O6 107.78(6) . . ?
O4 Si3 O3 109.46(5) . . ?
O6 Si3 O3 109.44(5) . . ?
O4 Si3 C28 110.27(6) . . ?
O6 Si3 C28 110.55(6) . . ?
O3 Si3 C28 109.31(6) . . ?
O5 Si4 O2 109.99(6) . 2_666 ?
O5 Si4 O4 107.65(6) . . ?
O2 Si4 O4 107.98(6) 2_666 . ?
O5 Si4 C34 110.16(6) . . ?
O2 Si4 C34 108.58(6) 2_666 . ?
O4 Si4 C34 112.46(6) . . ?
O7 Si5 O5 108.64(6) . 2_666 ?
O7 Si5 O6 111.46(6) . . ?
O5 Si5 O6 108.87(6) 2_666 . ?
O7 Si5 C22 108.68(6) . . ?
O5 Si5 C22 110.11(6) 2_666 . ?
O6 Si5 C22 109.07(6) . . ?
Si2 O1 Si1 154.63(7) . . ?
Si4 O2 Si2 137.15(7) 2_666 . ?
Si2 O3 Si3 145.57(7) . . ?
Si3 O4 Si4 147.19(7) . . ?
Si4 O5 Si5 144.38(7) . 2_666 ?
Si3 O6 Si5 142.85(7) . . ?
Si5 O7 Si1 157.10(7) . 2_666 ?
C2 C1 C6 119.99(17) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.56(18) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.93(16) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.10(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.43(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.99(15) . . ?
C1 C6 C7 121.08(16) . . ?
C5 C6 C7 119.92(15) . . ?
C8 C7 C6 177.83(19) . . ?
C7 C8 C9 174.60(19) . . ?
C14 C9 C10 118.87(14) . . ?
C14 C9 C8 122.71(15) . . ?
C10 C9 C8 118.41(15) . . ?
C11 C10 C9 120.40(15) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.74(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 117.30(14) . . ?
C13 C12 Si1 124.60(11) . . ?
C11 C12 Si1 118.04(11) . . ?
C14 C13 C12 121.65(14) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.03(14) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.81(14) . . ?
C21 C16 Si2 120.90(12) . . ?
C17 C16 Si2 121.30(11) . . ?
C18 C17 C16 121.09(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.86(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.09(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.93(17) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.17(16) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 C27 117.93(14) . . ?
C23 C22 Si5 121.57(11) . . ?
C27 C22 Si5 120.45(11) . . ?
C24 C23 C22 121.32(15) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.68(15) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 119.96(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.26(15) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.85(15) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 118.27(14) . . ?
C29 C28 Si3 122.33(11) . . ?
C33 C28 Si3 119.39(12) . . ?
C30 C29 C28 120.62(15) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.17(16) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.10(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.97(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.87(15) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C39 C34 C35 118.37(14) . . ?
C39 C34 Si4 120.66(12) . . ?
C35 C34 Si4 120.96(12) . . ?
C36 C35 C34 120.70(17) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 119.91(17) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.37(16) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.00(17) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.64(17) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C45 C40 C41 119.9(2) . . ?
C45 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.7(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.4(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C40 C45 C44 120.3(2) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C51 C46 C47 119.89(19) . . ?
C51 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 119.9(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.12(19) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.6(2) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C46 C51 C50 120.5(2) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C57 C52 C53 119.82(19) . . ?
C57 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.29(18) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.61(19) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C52 C57 C56 120.3(2) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C58\ C58 C60 120.13(19) . 2_567 ?
C58\ C58 H58 119.9 . . ?
C60 C58 H58 119.9 2_567 . ?
C58 C58\ C60 119.4(2) . . ?
C58 C58\ H58B 120.3 . . ?
C60 C58\ H58B 120.3 . . ?
C58 C60 C58\ 120.4(2) 2_567 . ?
C58 C60 H60 119.8 2_567 . ?
C58\ C60 H60 119.8 . . ?

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
O3 Si2 O1 Si1 -44.72(18) . . . . ?
O2 Si2 O1 Si1 74.48(18) . . . . ?
C16 Si2 O1 Si1 -165.45(16) . . . . ?
O7 Si1 O1 Si2 26.37(19) 2_666 . . . ?
C15 Si1 O1 Si2 145.14(17) . . . . ?
C12 Si1 O1 Si2 -93.14(17) . . . . ?
O1 Si2 O2 Si4 -71.50(11) . . . 2_666 ?
O3 Si2 O2 Si4 48.96(11) . . . 2_666 ?
C16 Si2 O2 Si4 169.40(10) . . . 2_666 ?
O1 Si2 O3 Si3 154.37(11) . . . . ?
O2 Si2 O3 Si3 33.75(14) . . . . ?
C16 Si2 O3 Si3 -86.27(13) . . . . ?
O4 Si3 O3 Si2 -122.45(12) . . . . ?
O6 Si3 O3 Si2 -4.54(14) . . . . ?
C28 Si3 O3 Si2 116.67(12) . . . . ?
O6 Si3 O4 Si4 -159.23(12) . . . . ?
O3 Si3 O4 Si4 -40.28(14) . . . . ?
C28 Si3 O4 Si4 80.01(14) . . . . ?
O5 Si4 O4 Si3 36.08(14) . . . . ?
O2 Si4 O4 Si3 154.78(12) 2_666 . . . ?
C34 Si4 O4 Si3 -85.45(14) . . . . ?
O2 Si4 O5 Si5 -18.08(14) 2_666 . . 2_666 ?
O4 Si4 O5 Si5 99.34(12) . . . 2_666 ?
C34 Si4 O5 Si5 -137.72(12) . . . 2_666 ?
O4 Si3 O6 Si5 35.24(13) . . . . ?
O3 Si3 O6 Si5 -83.73(12) . . . . ?
C28 Si3 O6 Si5 155.82(11) . . . . ?
O7 Si5 O6 Si3 -68.28(12) . . . . ?
O5 Si5 O6 Si3 51.54(13) 2_666 . . . ?
C22 Si5 O6 Si3 171.72(11) . . . . ?
O5 Si5 O7 Si1 -101.62(19) 2_666 . . 2_666 ?
O6 Si5 O7 Si1 18.3(2) . . . 2_666 ?
C22 Si5 O7 Si1 138.57(18) . . . 2_666 ?
C6 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 178.33(18) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 -178.77(16) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C10 C11 179.79(15) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C10 C11 C12 Si1 176.77(13) . . . . ?
O7 Si1 C12 C13 -129.21(13) 2_666 . . . ?
O1 Si1 C12 C13 -8.96(15) . . . . ?
C15 Si1 C12 C13 111.68(14) . . . . ?
O7 Si1 C12 C11 53.68(13) 2_666 . . . ?
O1 Si1 C12 C11 173.92(11) . . . . ?
C15 Si1 C12 C11 -65.43(14) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
Si1 C12 C13 C14 -177.12(12) . . . . ?
C12 C13 C14 C9 0.8(2) . . . . ?
C10 C9 C14 C13 -1.1(2) . . . . ?
C8 C9 C14 C13 179.72(15) . . . . ?
O1 Si2 C16 C21 -172.43(12) . . . . ?
O3 Si2 C16 C21 67.01(14) . . . . ?
O2 Si2 C16 C21 -51.97(14) . . . . ?
O1 Si2 C16 C17 7.54(14) . . . . ?
O3 Si2 C16 C17 -113.01(12) . . . . ?
O2 Si2 C16 C17 128.00(12) . . . . ?
C21 C16 C17 C18 1.9(2) . . . . ?
Si2 C16 C17 C18 -178.03(13) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C17 C16 C21 C20 -2.1(2) . . . . ?
Si2 C16 C21 C20 177.88(13) . . . . ?
O7 Si5 C22 C23 -166.90(12) . . . . ?
O5 Si5 C22 C23 74.22(14) 2_666 . . . ?
O6 Si5 C22 C23 -45.19(14) . . . . ?
O7 Si5 C22 C27 15.98(14) . . . . ?
O5 Si5 C22 C27 -102.90(12) 2_666 . . . ?
O6 Si5 C22 C27 137.69(12) . . . . ?
C27 C22 C23 C24 -0.2(2) . . . . ?
Si5 C22 C23 C24 -177.39(12) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 0.0(2) . . . . ?
C23 C22 C27 C26 0.0(2) . . . . ?
Si5 C22 C27 C26 177.25(12) . . . . ?
O4 Si3 C28 C29 -138.90(12) . . . . ?
O6 Si3 C28 C29 102.01(13) . . . . ?
O3 Si3 C28 C29 -18.52(14) . . . . ?
O4 Si3 C28 C33 40.12(13) . . . . ?
O6 Si3 C28 C33 -78.97(13) . . . . ?
O3 Si3 C28 C33 160.50(11) . . . . ?
C33 C28 C29 C30 -1.0(2) . . . . ?
Si3 C28 C29 C30 178.05(12) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C28 0.6(3) . . . . ?
C29 C28 C33 C32 0.3(2) . . . . ?
Si3 C28 C33 C32 -178.72(12) . . . . ?
O5 Si4 C34 C39 116.32(12) . . . . ?
O2 Si4 C34 C39 -4.18(14) 2_666 . . . ?
O4 Si4 C34 C39 -123.60(12) . . . . ?
O5 Si4 C34 C35 -62.69(14) . . . . ?
O2 Si4 C34 C35 176.81(12) 2_666 . . . ?
O4 Si4 C34 C35 57.39(14) . . . . ?
C39 C34 C35 C36 0.2(2) . . . . ?
Si4 C34 C35 C36 179.21(13) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C37 C38 C39 C34 -0.4(3) . . . . ?
C35 C34 C39 C38 0.1(2) . . . . ?
Si4 C34 C39 C38 -178.89(13) . . . . ?
C45 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C41 C40 C45 C44 1.2(4) . . . . ?
C43 C44 C45 C40 -0.6(4) . . . . ?
C51 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C47 C46 C51 C50 -0.9(3) . . . . ?
C49 C50 C51 C46 0.3(3) . . . . ?
C57 C52 C53 C54 0.7(3) . . . . ?
C52 C53 C54 C55 -0.8(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C57 0.8(3) . . . . ?
C53 C52 C57 C56 0.1(3) . . . . ?
C55 C56 C57 C52 -0.9(3) . . . . ?
C60 C58 C58\ C60 0.2(3) 2_567 . . . ?
C58 C58\ C60 C58 -0.2(3) . . . 2_567 ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
####################################################################### 
# 
# 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_kbg329
_database_code_depnum_ccdc_archive 'CCDC 1839016'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H64 O14 Si10, 2(C6 H6)'
_chemical_formula_sum            'C90 H76 O14 Si10'
_chemical_formula_weight         1662.40

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                   13.9131(2)
_cell_length_b                   14.5885(3)
_cell_length_c                   23.0779(4)
_cell_angle_alpha                97.0446(10)
_cell_angle_beta                 102.9497(9)
_cell_angle_gamma                111.0906(8)
_cell_volume                     4151.42(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      73.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.028
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3519
_exptl_absorpt_correction_T_max  0.4706
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            115937
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             15905
_reflns_number_gt                14136
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 One benzene position is disordered over two positions with refined
 occupancies of 0.66(1):0.34(1).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+2.0255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15905
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.60574(3) 0.61337(3) 0.66243(2) 0.01790(10) Uani 1 1 d . . . . .
Si2 Si 0.41694(3) 0.39883(3) 0.59318(2) 0.01537(9) Uani 1 1 d . . . . .
Si3 Si 0.49180(3) 0.22242(3) 0.57476(2) 0.01640(9) Uani 1 1 d . . . . .
Si4 Si 0.72828(3) 0.31383(3) 0.66492(2) 0.01553(9) Uani 1 1 d . . . . .
Si5 Si 0.77353(3) 0.53707(3) 0.73034(2) 0.01636(9) Uani 1 1 d . . . . .
Si6 Si 0.62144(3) 0.43310(3) 0.80234(2) 0.01564(9) Uani 1 1 d . . . . .
Si7 Si 0.39111(3) 0.34135(3) 0.71426(2) 0.01508(9) Uani 1 1 d . . . . .
Si8 Si 0.37186(3) 0.12719(3) 0.66870(2) 0.01599(9) Uani 1 1 d . . . . .
Si9 Si 0.50549(3) 0.06417(3) 0.77251(2) 0.01737(10) Uani 1 1 d . . . . .
Si10 Si 0.70064(3) 0.25948(3) 0.78892(2) 0.01588(9) Uani 1 1 d . . . . .
O1 O 0.71375(9) 0.59676(8) 0.69313(5) 0.0208(2) Uani 1 1 d . . . . .
O2 O 0.51561(9) 0.50690(8) 0.61948(5) 0.0215(2) Uani 1 1 d . . . . .
O3 O 0.46081(9) 0.31796(9) 0.56766(5) 0.0206(2) Uani 1 1 d . . . . .
O4 O 0.61896(9) 0.26442(9) 0.60905(5) 0.0224(2) Uani 1 1 d . . . . .
O5 O 0.75482(9) 0.43224(8) 0.68723(5) 0.0218(2) Uani 1 1 d . . . . .
O6 O 0.71314(9) 0.25896(9) 0.72085(5) 0.0207(2) Uani 1 1 d . . . . .
O7 O 0.63059(9) 0.14578(8) 0.79179(5) 0.0198(2) Uani 1 1 d . . . . .
O8 O 0.43950(9) 0.07384(9) 0.70704(5) 0.0209(2) Uani 1 1 d . . . . .
O9 O 0.42169(10) 0.15668(9) 0.61376(5) 0.0233(3) Uani 1 1 d . . . . .
O10 O 0.38289(9) 0.22755(8) 0.71319(5) 0.0190(2) Uani 1 1 d . . . . .
O11 O 0.36207(9) 0.36009(8) 0.64585(5) 0.0187(2) Uani 1 1 d . . . . .
O12 O 0.51576(9) 0.41669(8) 0.74849(5) 0.0181(2) Uani 1 1 d . . . . .
O13 O 0.63618(9) 0.32821(8) 0.80317(5) 0.0191(2) Uani 1 1 d . . . . .
O14 O 0.72577(9) 0.51102(8) 0.78742(5) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.37484(16) 0.90564(16) 0.96882(9) 0.0331(4) Uani 1 1 d . . . . .
H1 H 0.4164 0.9551 0.9510 0.040 Uiso 1 1 calc R U . . .
C2 C 0.33897(18) 0.93511(17) 1.01661(10) 0.0396(5) Uani 1 1 d . . . . .
H2 H 0.3571 1.0046 1.0319 0.048 Uiso 1 1 calc R U . . .
C3 C 0.27683(17) 0.86317(18) 1.04187(10) 0.0390(5) Uani 1 1 d . . . . .
H3 H 0.2534 0.8834 1.0750 0.047 Uiso 1 1 calc R U . . .
C4 C 0.24869(16) 0.76222(18) 1.01911(9) 0.0367(5) Uani 1 1 d . . . . .
H4 H 0.2040 0.7130 1.0358 0.044 Uiso 1 1 calc R U . . .
C5 C 0.28523(15) 0.73208(16) 0.97204(9) 0.0317(4) Uani 1 1 d . . . . .
H5 H 0.2662 0.6625 0.9568 0.038 Uiso 1 1 calc R U . . .
C6 C 0.35034(14) 0.80466(15) 0.94705(8) 0.0272(4) Uani 1 1 d . . . . .
C7 C 0.39146(15) 0.77472(14) 0.89966(9) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.42679(15) 0.75045(13) 0.86017(8) 0.0257(4) Uani 1 1 d . . . . .
C9 C 0.46992(14) 0.71964(13) 0.81366(8) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.57877(14) 0.73749(13) 0.82718(8) 0.0243(4) Uani 1 1 d . . . . .
H10 H 0.6256 0.7725 0.8669 0.029 Uiso 1 1 calc R U . . .
C11 C 0.61888(14) 0.70436(13) 0.78293(8) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.6930 0.7160 0.7930 0.027 Uiso 1 1 calc R U . . .
C12 C 0.55272(13) 0.65400(12) 0.72355(8) 0.0198(3) Uani 1 1 d . . . . .
C13 C 0.44431(14) 0.63921(13) 0.71056(8) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.3980 0.6068 0.6704 0.031 Uiso 1 1 calc R U . . .
C14 C 0.40275(14) 0.67057(13) 0.75464(9) 0.0265(4) Uani 1 1 d . . . . .
H14 H 0.3286 0.6587 0.7447 0.032 Uiso 1 1 calc R U . . .
C15 C 0.63999(16) 0.70877(13) 0.61650(8) 0.0274(4) Uani 1 1 d . . . . .
H15A H 0.6961 0.7720 0.6428 0.041 Uiso 1 1 calc R U . . .
H15B H 0.5758 0.7202 0.5981 0.041 Uiso 1 1 calc R U . . .
H15C H 0.6663 0.6848 0.5842 0.041 Uiso 1 1 calc R U . . .
C16 C 0.31801(13) 0.41112(12) 0.53006(7) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.35191(14) 0.49198(13) 0.50162(8) 0.0213(3) Uani 1 1 d . . . . .
H17 H 0.4240 0.5407 0.5166 0.026 Uiso 1 1 calc R U . . .
C18 C 0.28195(15) 0.50182(14) 0.45205(8) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.3066 0.5561 0.4328 0.032 Uiso 1 1 calc R U . . .
C19 C 0.17619(15) 0.43256(16) 0.43062(9) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.1279 0.4401 0.3971 0.037 Uiso 1 1 calc R U . . .
C20 C 0.14034(15) 0.35200(16) 0.45793(9) 0.0308(4) Uani 1 1 d . . . . .
H20 H 0.0676 0.3045 0.4432 0.037 Uiso 1 1 calc R U . . .
C21 C 0.21128(14) 0.34106(14) 0.50697(8) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.1868 0.2851 0.5250 0.029 Uiso 1 1 calc R U . . .
C22 C 0.29749(13) 0.36347(12) 0.75387(7) 0.0188(3) Uani 1 1 d . . . . .
C23 C 0.24202(15) 0.42196(14) 0.73458(9) 0.0279(4) Uani 1 1 d . . . . .
H23 H 0.2510 0.4492 0.6999 0.033 Uiso 1 1 calc R U . . .
C24 C 0.17356(18) 0.44112(16) 0.76543(10) 0.0374(5) Uani 1 1 d . . . . .
H24 H 0.1363 0.4813 0.7518 0.045 Uiso 1 1 calc R U . . .
C25 C 0.16000(17) 0.40151(16) 0.81589(10) 0.0359(5) Uani 1 1 d . . . . .
H25 H 0.1134 0.4146 0.8370 0.043 Uiso 1 1 calc R U . . .
C26 C 0.21372(15) 0.34317(15) 0.83566(9) 0.0313(4) Uani 1 1 d . . . . .
H26 H 0.2040 0.3159 0.8703 0.038 Uiso 1 1 calc R U . . .
C27 C 0.28232(14) 0.32398(14) 0.80503(8) 0.0253(4) Uani 1 1 d . . . . .
H27 H 0.3193 0.2837 0.8189 0.030 Uiso 1 1 calc R U . . .
C28 C 0.22728(14) 0.04326(13) 0.63773(9) 0.0270(4) Uani 1 1 d . . . . .
C29 C 0.18234(18) -0.01283(18) 0.57818(12) 0.0473(6) Uani 1 1 d . . . . .
H29 H 0.2274 -0.0115 0.5526 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0724(2) -0.0710(2) 0.55532(15) 0.0716(9) Uani 1 1 d . . . . .
H30 H 0.0427 -0.1081 0.5142 0.086 Uiso 1 1 calc R U . . .
C31 C 0.00610(19) -0.0750(2) 0.59269(17) 0.0719(10) Uani 1 1 d . . . . .
H31 H -0.0692 -0.1137 0.5768 0.086 Uiso 1 1 calc R U . . .
C32 C 0.04921(19) -0.0228(2) 0.65270(15) 0.0635(8) Uani 1 1 d . . . . .
H32 H 0.0044 -0.0279 0.6788 0.076 Uiso 1 1 calc R U . . .
C33 C 0.15870(17) 0.03716(17) 0.67481(12) 0.0443(5) Uani 1 1 d . . . . .
H33 H 0.1878 0.0748 0.7158 0.053 Uiso 1 1 calc R U . . .
C34 C 0.03492(15) 0.11744(14) 0.99877(9) 0.0292(4) Uani 1 1 d . . . . .
H34 H 0.0079 0.0596 0.9664 0.035 Uiso 1 1 calc R U . . .
C35 C -0.03335(15) 0.13629(16) 1.02917(9) 0.0331(4) Uani 1 1 d . . . . .
H35 H -0.1067 0.0906 1.0182 0.040 Uiso 1 1 calc R U . . .
C36 C 0.00445(16) 0.22118(16) 1.07537(9) 0.0330(4) Uani 1 1 d . . . . .
H36 H -0.0429 0.2344 1.0958 0.040 Uiso 1 1 calc R U . . .
C37 C 0.11087(16) 0.28649(15) 1.09175(9) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.1367 0.3451 1.1234 0.037 Uiso 1 1 calc R U . . .
C38 C 0.18092(14) 0.26754(14) 1.06241(8) 0.0251(4) Uani 1 1 d . . . . .
H38 H 0.2547 0.3125 1.0745 0.030 Uiso 1 1 calc R U . . .
C39 C 0.14292(14) 0.18262(13) 1.01526(8) 0.0229(3) Uani 1 1 d . . . . .
C40 C 0.21276(14) 0.16290(13) 0.98236(8) 0.0246(4) Uani 1 1 d . . . . .
C41 C 0.26786(14) 0.14637(13) 0.95277(8) 0.0254(4) Uani 1 1 d . . . . .
C42 C 0.32828(14) 0.12667(13) 0.91341(8) 0.0234(3) Uani 1 1 d . . . . .
C43 C 0.43344(14) 0.19267(13) 0.92033(8) 0.0244(4) Uani 1 1 d . . . . .
H43 H 0.4682 0.2505 0.9531 0.029 Uiso 1 1 calc R U . . .
C44 C 0.48794(14) 0.17450(13) 0.87961(8) 0.0236(4) Uani 1 1 d . . . . .
H44 H 0.5598 0.2203 0.8852 0.028 Uiso 1 1 calc R U . . .
C45 C 0.43992(13) 0.09069(12) 0.83080(8) 0.0203(3) Uani 1 1 d . . . . .
C46 C 0.33496(15) 0.02409(14) 0.82532(9) 0.0303(4) Uani 1 1 d . . . . .
H46 H 0.3005 -0.0343 0.7930 0.036 Uiso 1 1 calc R U . . .
C47 C 0.27998(15) 0.04109(14) 0.86575(9) 0.0328(4) Uani 1 1 d . . . . .
H47 H 0.2090 -0.0058 0.8610 0.039 Uiso 1 1 calc R U . . .
C48 C 0.50393(15) -0.06323(13) 0.76319(9) 0.0269(4) Uani 1 1 d . . . . .
H48A H 0.5458 -0.0700 0.8014 0.040 Uiso 1 1 calc R U . . .
H48B H 0.5356 -0.0747 0.7306 0.040 Uiso 1 1 calc R U . . .
H48C H 0.4295 -0.1130 0.7526 0.040 Uiso 1 1 calc R U . . .
C49 C 0.61066(13) 0.48198(12) 0.87710(7) 0.0182(3) Uani 1 1 d . . . . .
C50 C 0.54455(13) 0.53424(12) 0.88092(8) 0.0202(3) Uani 1 1 d . . . . .
H50 H 0.4999 0.5384 0.8445 0.024 Uiso 1 1 calc R U . . .
C51 C 0.54298(14) 0.58014(13) 0.93689(8) 0.0238(4) Uani 1 1 d . . . . .
H51 H 0.4985 0.6163 0.9385 0.029 Uiso 1 1 calc R U . . .
C52 C 0.60635(14) 0.57321(13) 0.99045(8) 0.0253(4) Uani 1 1 d . . . . .
H52 H 0.6070 0.6062 1.0288 0.030 Uiso 1 1 calc R U . . .
C53 C 0.66894(14) 0.51773(14) 0.98780(8) 0.0250(4) Uani 1 1 d . . . . .
H53 H 0.7100 0.5104 1.0244 0.030 Uiso 1 1 calc R U . . .
C54 C 0.67162(14) 0.47312(13) 0.93193(8) 0.0225(3) Uani 1 1 d . . . . .
H54 H 0.7153 0.4360 0.9307 0.027 Uiso 1 1 calc R U . . .
C55 C 0.83364(13) 0.30888(14) 0.84691(8) 0.0224(3) Uani 1 1 d . . . . .
C56 C 0.88472(14) 0.41077(15) 0.87696(8) 0.0280(4) Uani 1 1 d . . . . .
H56 H 0.8523 0.4557 0.8658 0.034 Uiso 1 1 calc R U . . .
C57 C 0.98198(16) 0.44762(19) 0.92288(9) 0.0404(5) Uani 1 1 d . . . . .
H57 H 1.0152 0.5169 0.9430 0.049 Uiso 1 1 calc R U . . .
C58 C 1.03000(16) 0.3828(2) 0.93909(10) 0.0481(6) Uani 1 1 d . . . . .
H58 H 1.0956 0.4072 0.9710 0.058 Uiso 1 1 calc R U . . .
C59 C 0.98290(17) 0.2830(2) 0.90913(11) 0.0477(6) Uani 1 1 d . . . . .
H59 H 1.0172 0.2392 0.9198 0.057 Uiso 1 1 calc R U . . .
C60 C 0.88541(15) 0.24542(17) 0.86322(9) 0.0325(4) Uani 1 1 d . . . . .
H60 H 0.8539 0.1763 0.8429 0.039 Uiso 1 1 calc R U . . .
C61 C 0.91838(13) 0.62136(12) 0.75901(7) 0.0186(3) Uani 1 1 d . . . . .
C62 C 0.95291(13) 0.72164(13) 0.75340(8) 0.0219(3) Uani 1 1 d . . . . .
H62 H 0.9017 0.7454 0.7339 0.026 Uiso 1 1 calc R U . . .
C63 C 1.06090(14) 0.78726(13) 0.77584(8) 0.0253(4) Uani 1 1 d . . . . .
H63 H 1.0829 0.8550 0.7714 0.030 Uiso 1 1 calc R U . . .
C64 C 1.13628(14) 0.75366(14) 0.80473(8) 0.0258(4) Uani 1 1 d . . . . .
H64 H 1.2100 0.7985 0.8204 0.031 Uiso 1 1 calc R U . . .
C65 C 1.10391(14) 0.65465(14) 0.81073(8) 0.0259(4) Uani 1 1 d . . . . .
H65 H 1.1555 0.6315 0.8306 0.031 Uiso 1 1 calc R U . . .
C66 C 0.99615(14) 0.58901(13) 0.78782(8) 0.0230(3) Uani 1 1 d . . . . .
H66 H 0.9749 0.5210 0.7918 0.028 Uiso 1 1 calc R U . . .
C67 C 0.83621(13) 0.29464(13) 0.63783(8) 0.0221(3) Uani 1 1 d . . . . .
C68 C 0.84611(17) 0.30807(16) 0.58021(10) 0.0350(4) Uani 1 1 d . . . . .
H68 H 0.7973 0.3286 0.5549 0.042 Uiso 1 1 calc R U . . .
C69 C 0.9263(2) 0.2918(2) 0.55926(12) 0.0476(6) Uani 1 1 d . . . . .
H69 H 0.9327 0.3020 0.5202 0.057 Uiso 1 1 calc R U . . .
C70 C 0.99629(18) 0.26083(18) 0.59557(12) 0.0468(6) Uani 1 1 d . . . . .
H70 H 1.0508 0.2493 0.5813 0.056 Uiso 1 1 calc R U . . .
C71 C 0.98802(18) 0.24643(19) 0.65223(12) 0.0456(5) Uani 1 1 d . . . . .
H71 H 1.0364 0.2248 0.6769 0.055 Uiso 1 1 calc R U . . .
C72 C 0.90851(16) 0.26363(16) 0.67346(10) 0.0339(4) Uani 1 1 d . . . . .
H72 H 0.9035 0.2541 0.7128 0.041 Uiso 1 1 calc R U . . .
C73 C 0.45886(14) 0.13954(12) 0.49981(7) 0.0201(3) Uani 1 1 d . . . . .
C74 C 0.35085(16) 0.08633(15) 0.46612(9) 0.0320(4) Uani 1 1 d . . . . .
H74 H 0.2969 0.0990 0.4804 0.038 Uiso 1 1 calc R U . . .
C75 C 0.32067(18) 0.01566(17) 0.41244(9) 0.0406(5) Uani 1 1 d . . . . .
H75 H 0.2466 -0.0210 0.3909 0.049 Uiso 1 1 calc R U . . .
C76 C 0.39848(18) -0.00156(15) 0.39015(9) 0.0371(5) Uani 1 1 d . . . . .
H76 H 0.3783 -0.0491 0.3530 0.045 Uiso 1 1 calc R U . . .
C77 C 0.50540(18) 0.05068(15) 0.42222(9) 0.0334(4) Uani 1 1 d . . . . .
H77 H 0.5589 0.0390 0.4069 0.040 Uiso 1 1 calc R U . . .
C78 C 0.53609(15) 0.12058(13) 0.47693(8) 0.0255(4) Uani 1 1 d . . . . .
H78 H 0.6102 0.1555 0.4988 0.031 Uiso 1 1 calc R U . . .
C79 C 1.2574(2) 0.6786(2) 0.58458(11) 0.0473(6) Uani 1 1 d . . . . .
H79 H 1.3084 0.6864 0.5622 0.057 Uiso 1 1 calc R U . . .
C80 C 1.18928(19) 0.5835(2) 0.58575(11) 0.0447(5) Uani 1 1 d . . . . .
H80 H 1.1921 0.5258 0.5634 0.054 Uiso 1 1 calc R U . . .
C81 C 1.11664(18) 0.57219(18) 0.61946(11) 0.0428(5) Uani 1 1 d . . . . .
H81 H 1.0701 0.5067 0.6207 0.051 Uiso 1 1 calc R U . . .
C82 C 1.11216(16) 0.65643(17) 0.65127(10) 0.0381(5) Uani 1 1 d . . . . .
H82 H 1.0632 0.6488 0.6749 0.046 Uiso 1 1 calc R U . . .
C83 C 1.17808(19) 0.75103(18) 0.64886(10) 0.0428(5) Uani 1 1 d . . . . .
H83 H 1.1732 0.8087 0.6698 0.051 Uiso 1 1 calc R U . . .
C84 C 1.2518(2) 0.7623(2) 0.61581(12) 0.0516(6) Uani 1 1 d . . . . .
H84 H 1.2985 0.8278 0.6147 0.062 Uiso 1 1 calc R U . . .
C85A C 1.0307(4) 0.0716(4) 0.8187(3) 0.0327(10) Uani 0.663(11) 1 d . . P A 1
H85A H 1.1056 0.1124 0.8338 0.039 Uiso 0.663(11) 1 calc R U P A 1
C86A C 0.9862(8) -0.0155(6) 0.8405(5) 0.0308(11) Uani 0.663(11) 1 d . . P A 1
H86A H 1.0313 -0.0357 0.8688 0.037 Uiso 0.663(11) 1 calc R U P A 1
C87A C 0.8781(10) -0.0702(8) 0.8207(5) 0.046(2) Uani 0.663(11) 1 d . . P A 1
H87A H 0.8468 -0.1262 0.8374 0.055 Uiso 0.663(11) 1 calc R U P A 1
C88A C 0.8139(6) -0.0452(6) 0.7766(4) 0.0491(18) Uani 0.663(11) 1 d . . P A 1
H88A H 0.7391 -0.0865 0.7616 0.059 Uiso 0.663(11) 1 calc R U P A 1
C89A C 0.8556(6) 0.0381(5) 0.7538(2) 0.0459(14) Uani 0.663(11) 1 d . . P A 1
H89A H 0.8101 0.0550 0.7237 0.055 Uiso 0.663(11) 1 calc R U P A 1
C90A C 0.9657(5) 0.0977(4) 0.7754(2) 0.0406(12) Uani 0.663(11) 1 d . . P A 1
H90A H 0.9957 0.1561 0.7603 0.049 Uiso 0.663(11) 1 calc R U P A 1
C85B C 0.9928(12) 0.0496(11) 0.7915(7) 0.055(3) Uani 0.337(11) 1 d . . P A 2
H85B H 1.0636 0.0867 0.7898 0.066 Uiso 0.337(11) 1 calc R U P A 2
C86B C 0.9798(19) 0.0059(14) 0.8393(11) 0.0308(11) Uani 0.337(11) 1 d . . P A 2
H86B H 1.0397 0.0146 0.8722 0.037 Uiso 0.337(11) 1 calc R U P A 2
C87B C 0.873(2) -0.0531(16) 0.8380(9) 0.049(4) Uani 0.337(11) 1 d . . P A 2
H87B H 0.8610 -0.0898 0.8688 0.058 Uiso 0.337(11) 1 calc R U P A 2
C88B C 0.7870(10) -0.0583(9) 0.7926(7) 0.038(3) Uani 0.337(11) 1 d . . P A 2
H88B H 0.7157 -0.0944 0.7938 0.046 Uiso 0.337(11) 1 calc R U P A 2
C89B C 0.8042(14) -0.0112(12) 0.7458(5) 0.053(3) Uani 0.337(11) 1 d . . P A 2
H89B H 0.7452 -0.0155 0.7139 0.064 Uiso 0.337(11) 1 calc R U P A 2
C90B C 0.9074(16) 0.0419(13) 0.7457(7) 0.062(4) Uani 0.337(11) 1 d . . P A 2
H90B H 0.9198 0.0741 0.7131 0.074 Uiso 0.337(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.6221(12) . ?
Si1 O1 1.6267(12) . ?
Si1 C15 1.8433(17) . ?
Si1 C12 1.8604(17) . ?
Si2 O2 1.6040(12) . ?
Si2 O3 1.6187(11) . ?
Si2 O11 1.6290(11) . ?
Si2 C16 1.8416(16) . ?
Si3 O4 1.6140(12) . ?
Si3 O3 1.6162(12) . ?
Si3 O9 1.6165(12) . ?
Si3 C73 1.8431(17) . ?
Si4 O4 1.6124(12) . ?
Si4 O6 1.6139(11) . ?
Si4 O5 1.6195(12) . ?
Si4 C67 1.8452(17) . ?
Si5 O1 1.6038(12) . ?
Si5 O5 1.6188(12) . ?
Si5 O14 1.6292(11) . ?
Si5 C61 1.8523(17) . ?
Si6 O13 1.6171(12) . ?
Si6 O12 1.6182(12) . ?
Si6 O14 1.6279(11) . ?
Si6 C49 1.8438(16) . ?
Si7 O10 1.6192(11) . ?
Si7 O11 1.6218(11) . ?
Si7 O12 1.6250(12) . ?
Si7 C22 1.8440(16) . ?
Si8 O9 1.6081(12) . ?
Si8 O8 1.6116(12) . ?
Si8 O10 1.6187(12) . ?
Si8 C28 1.8506(18) . ?
Si9 O8 1.6338(12) . ?
Si9 O7 1.6359(12) . ?
Si9 C48 1.8363(17) . ?
Si9 C45 1.8624(17) . ?
Si10 O7 1.6119(12) . ?
Si10 O13 1.6175(11) . ?
Si10 O6 1.6184(12) . ?
Si10 C55 1.8515(17) . ?
C1 C6 1.385(3) . ?
C1 C2 1.391(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C7 C8 1.202(3) . ?
C8 C9 1.442(2) . ?
C9 C10 1.394(3) . ?
C9 C14 1.396(3) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(2) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(2) . ?
C16 C17 1.405(2) . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.391(2) . ?
C22 C27 1.400(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 C33 1.405(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 C39 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.443(2) . ?
C40 C41 1.200(3) . ?
C41 C42 1.438(2) . ?
C42 C43 1.392(2) . ?
C42 C47 1.396(3) . ?
C43 C44 1.390(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(2) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.400(2) . ?
C49 C54 1.405(2) . ?
C50 C51 1.389(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.401(3) . ?
C55 C56 1.401(3) . ?
C56 C57 1.392(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.399(2) . ?
C61 C66 1.399(2) . ?
C62 C63 1.392(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.393(3) . ?
C67 C68 1.397(3) . ?
C68 C69 1.393(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.394(2) . ?
C73 C74 1.398(3) . ?
C74 C75 1.384(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.376(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.377(4) . ?
C79 C80 1.378(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.371(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85A C90A 1.378(6) . ?
C85A C86A 1.408(11) . ?
C85A H85A 0.9500 . ?
C86A C87A 1.359(16) . ?
C86A H86A 0.9500 . ?
C87A C88A 1.373(15) . ?
C87A H87A 0.9500 . ?
C88A C89A 1.370(9) . ?
C88A H88A 0.9500 . ?
C89A C90A 1.393(7) . ?
C89A H89A 0.9500 . ?
C90A H90A 0.9500 . ?
C85B C86B 1.35(3) . ?
C85B C90B 1.362(18) . ?
C85B H85B 0.9500 . ?
C86B C87B 1.41(3) . ?
C86B H86B 0.9500 . ?
C87B C88B 1.38(3) . ?
C87B H87B 0.9500 . ?
C88B C89B 1.369(13) . ?
C88B H88B 0.9500 . ?
C89B C90B 1.365(18) . ?
C89B H89B 0.9500 . ?
C90B H90B 0.9500 . ?

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
O2 Si1 O1 108.59(6) . . ?
O2 Si1 C15 110.33(8) . . ?
O1 Si1 C15 108.56(8) . . ?
O2 Si1 C12 108.66(7) . . ?
O1 Si1 C12 109.40(7) . . ?
C15 Si1 C12 111.26(8) . . ?
O2 Si2 O3 108.94(6) . . ?
O2 Si2 O11 111.37(6) . . ?
O3 Si2 O11 108.74(6) . . ?
O2 Si2 C16 107.64(7) . . ?
O3 Si2 C16 109.55(7) . . ?
O11 Si2 C16 110.57(7) . . ?
O4 Si3 O3 108.15(6) . . ?
O4 Si3 O9 110.98(7) . . ?
O3 Si3 O9 108.88(6) . . ?
O4 Si3 C73 110.36(7) . . ?
O3 Si3 C73 111.14(7) . . ?
O9 Si3 C73 107.35(7) . . ?
O4 Si4 O6 110.07(6) . . ?
O4 Si4 O5 108.50(6) . . ?
O6 Si4 O5 109.30(6) . . ?
O4 Si4 C67 107.98(7) . . ?
O6 Si4 C67 108.99(7) . . ?
O5 Si4 C67 111.98(7) . . ?
O1 Si5 O5 110.93(7) . . ?
O1 Si5 O14 109.64(6) . . ?
O5 Si5 O14 108.30(6) . . ?
O1 Si5 C61 106.97(7) . . ?
O5 Si5 C61 111.05(7) . . ?
O14 Si5 C61 109.95(7) . . ?
O13 Si6 O12 110.59(6) . . ?
O13 Si6 O14 107.48(6) . . ?
O12 Si6 O14 107.64(6) . . ?
O13 Si6 C49 109.20(7) . . ?
O12 Si6 C49 110.48(7) . . ?
O14 Si6 C49 111.41(7) . . ?
O10 Si7 O11 111.49(6) . . ?
O10 Si7 O12 106.95(6) . . ?
O11 Si7 O12 107.37(6) . . ?
O10 Si7 C22 108.98(7) . . ?
O11 Si7 C22 109.53(7) . . ?
O12 Si7 C22 112.52(7) . . ?
O9 Si8 O8 107.83(6) . . ?
O9 Si8 O10 110.15(6) . . ?
O8 Si8 O10 108.95(6) . . ?
O9 Si8 C28 109.87(8) . . ?
O8 Si8 C28 111.79(8) . . ?
O10 Si8 C28 108.24(7) . . ?
O8 Si9 O7 109.77(6) . . ?
O8 Si9 C48 107.91(8) . . ?
O7 Si9 C48 108.51(7) . . ?
O8 Si9 C45 108.19(7) . . ?
O7 Si9 C45 109.78(7) . . ?
C48 Si9 C45 112.64(8) . . ?
O7 Si10 O13 108.03(6) . . ?
O7 Si10 O6 108.44(6) . . ?
O13 Si10 O6 109.66(6) . . ?
O7 Si10 C55 110.02(7) . . ?
O13 Si10 C55 109.37(7) . . ?
O6 Si10 C55 111.26(7) . . ?
Si5 O1 Si1 151.50(8) . . ?
Si2 O2 Si1 164.77(8) . . ?
Si3 O3 Si2 149.64(8) . . ?
Si4 O4 Si3 157.88(8) . . ?
Si5 O5 Si4 160.11(8) . . ?
Si4 O6 Si10 151.08(8) . . ?
Si10 O7 Si9 140.44(8) . . ?
Si8 O8 Si9 149.75(8) . . ?
Si8 O9 Si3 160.68(9) . . ?
Si8 O10 Si7 142.56(8) . . ?
Si7 O11 Si2 142.03(8) . . ?
Si6 O12 Si7 144.09(7) . . ?
Si6 O13 Si10 148.55(8) . . ?
Si6 O14 Si5 140.92(8) . . ?
C6 C1 C2 120.41(19) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.21(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.36(19) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.25(18) . . ?
C1 C6 C7 120.35(17) . . ?
C5 C6 C7 120.39(18) . . ?
C8 C7 C6 179.4(2) . . ?
C7 C8 C9 178.56(19) . . ?
C10 C9 C14 119.23(16) . . ?
C10 C9 C8 120.47(17) . . ?
C14 C9 C8 120.29(16) . . ?
C11 C10 C9 120.18(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.55(16) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.28(16) . . ?
C13 C12 Si1 120.27(13) . . ?
C11 C12 Si1 122.38(13) . . ?
C14 C13 C12 121.77(17) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 119.95(16) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.94(15) . . ?
C21 C16 Si2 123.12(12) . . ?
C17 C16 Si2 118.87(12) . . ?
C18 C17 C16 121.09(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.98(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.19(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.78(17) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 121.00(16) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.22(15) . . ?
C23 C22 Si7 120.81(12) . . ?
C27 C22 Si7 120.95(13) . . ?
C22 C23 C24 120.94(17) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.82(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.26(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.09(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.66(17) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 117.89(19) . . ?
C29 C28 Si8 122.46(16) . . ?
C33 C28 Si8 119.63(15) . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C35 C34 C39 120.40(18) . . ?
C35 C34 H34 119.8 . . ?
C39 C34 H34 119.8 . . ?
C36 C35 C34 120.32(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.76(17) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.58(18) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.89(17) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.04(16) . . ?
C34 C39 C40 119.74(16) . . ?
C38 C39 C40 121.20(16) . . ?
C41 C40 C39 177.25(19) . . ?
C40 C41 C42 175.8(2) . . ?
C43 C42 C47 118.66(16) . . ?
C43 C42 C41 121.62(16) . . ?
C47 C42 C41 119.68(16) . . ?
C44 C43 C42 120.38(16) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.71(16) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 117.09(15) . . ?
C44 C45 Si9 124.21(13) . . ?
C46 C45 Si9 118.69(13) . . ?
C47 C46 C45 121.76(17) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 120.37(17) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
Si9 C48 H48A 109.5 . . ?
Si9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 117.73(15) . . ?
C50 C49 Si6 120.26(13) . . ?
C54 C49 Si6 121.93(12) . . ?
C51 C50 C49 121.33(16) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 119.96(16) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.69(16) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.27(17) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 120.90(16) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C60 C55 C56 117.75(17) . . ?
C60 C55 Si10 121.26(15) . . ?
C56 C55 Si10 120.97(14) . . ?
C57 C56 C55 121.4(2) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C58 C57 C56 119.6(2) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.08(19) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.7(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C62 C61 C66 117.76(15) . . ?
C62 C61 Si5 120.02(13) . . ?
C66 C61 Si5 122.20(13) . . ?
C63 C62 C61 121.23(16) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 119.92(16) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.83(16) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.15(17) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 121.11(16) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C72 C67 C68 117.92(17) . . ?
C72 C67 Si4 121.06(14) . . ?
C68 C67 Si4 121.00(14) . . ?
C69 C68 C67 121.1(2) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C70 C69 C68 119.6(2) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C69 120.63(19) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 119.8(2) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C67 121.0(2) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C78 C73 C74 117.72(16) . . ?
C78 C73 Si3 123.10(13) . . ?
C74 C73 Si3 118.97(13) . . ?
C75 C74 C73 121.57(19) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 119.55(18) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 120.76(18) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 120.49(18) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C84 C79 C80 120.1(2) . . ?
C84 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0(2) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 119.7(2) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 119.9(2) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C79 C84 C83 120.0(2) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C90A C85A C86A 120.1(5) . . ?
C90A C85A H85A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C87A C86A C85A 119.2(8) . . ?
C87A C86A H86A 120.4 . . ?
C85A C86A H86A 120.4 . . ?
C86A C87A C88A 120.4(10) . . ?
C86A C87A H87A 119.8 . . ?
C88A C87A H87A 119.8 . . ?
C89A C88A C87A 121.3(7) . . ?
C89A C88A H88A 119.3 . . ?
C87A C88A H88A 119.3 . . ?
C88A C89A C90A 119.2(5) . . ?
C88A C89A H89A 120.4 . . ?
C90A C89A H89A 120.4 . . ?
C85A C90A C89A 119.7(4) . . ?
C85A C90A H90A 120.2 . . ?
C89A C90A H90A 120.2 . . ?
C86B C85B C90B 121.9(14) . . ?
C86B C85B H85B 119.0 . . ?
C90B C85B H85B 119.0 . . ?
C85B C86B C87B 117.0(18) . . ?
C85B C86B H86B 121.5 . . ?
C87B C86B H86B 121.5 . . ?
C88B C87B C86B 120.8(18) . . ?
C88B C87B H87B 119.6 . . ?
C86B C87B H87B 119.6 . . ?
C89B C88B C87B 119.9(13) . . ?
C89B C88B H88B 120.1 . . ?
C87B C88B H88B 120.1 . . ?
C90B C89B C88B 119.1(10) . . ?
C90B C89B H89B 120.5 . . ?
C88B C89B H89B 120.5 . . ?
C85B C90B C89B 121.1(9) . . ?
C85B C90B H90B 119.4 . . ?
C89B C90B H90B 119.4 . . ?

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
O5 Si5 O1 Si1 76.80(18) . . . . ?
O14 Si5 O1 Si1 -42.77(19) . . . . ?
C61 Si5 O1 Si1 -161.95(16) . . . . ?
O2 Si1 O1 Si5 -50.83(19) . . . . ?
C15 Si1 O1 Si5 -170.81(17) . . . . ?
C12 Si1 O1 Si5 67.61(18) . . . . ?
O3 Si2 O2 Si1 -122.6(3) . . . . ?
O11 Si2 O2 Si1 -2.7(3) . . . . ?
C16 Si2 O2 Si1 118.7(3) . . . . ?
O1 Si1 O2 Si2 93.0(3) . . . . ?
C15 Si1 O2 Si2 -148.1(3) . . . . ?
C12 Si1 O2 Si2 -25.9(3) . . . . ?
O4 Si3 O3 Si2 -94.10(17) . . . . ?
O9 Si3 O3 Si2 26.58(18) . . . . ?
C73 Si3 O3 Si2 144.63(16) . . . . ?
O2 Si2 O3 Si3 107.50(16) . . . . ?
O11 Si2 O3 Si3 -14.05(18) . . . . ?
C16 Si2 O3 Si3 -134.99(16) . . . . ?
O6 Si4 O4 Si3 48.7(2) . . . . ?
O5 Si4 O4 Si3 -70.8(2) . . . . ?
C67 Si4 O4 Si3 167.6(2) . . . . ?
O3 Si3 O4 Si4 76.8(2) . . . . ?
O9 Si3 O4 Si4 -42.6(2) . . . . ?
C73 Si3 O4 Si4 -161.4(2) . . . . ?
O1 Si5 O5 Si4 -134.4(2) . . . . ?
O14 Si5 O5 Si4 -14.1(3) . . . . ?
C61 Si5 O5 Si4 106.8(2) . . . . ?
O4 Si4 O5 Si5 114.8(2) . . . . ?
O6 Si4 O5 Si5 -5.2(3) . . . . ?
C67 Si4 O5 Si5 -126.1(2) . . . . ?
O4 Si4 O6 Si10 -109.65(17) . . . . ?
O5 Si4 O6 Si10 9.43(19) . . . . ?
C67 Si4 O6 Si10 132.11(16) . . . . ?
O7 Si10 O6 Si4 151.21(16) . . . . ?
O13 Si10 O6 Si4 33.46(19) . . . . ?
C55 Si10 O6 Si4 -87.66(18) . . . . ?
O13 Si10 O7 Si9 39.43(14) . . . . ?
O6 Si10 O7 Si9 -79.35(13) . . . . ?
C55 Si10 O7 Si9 158.76(12) . . . . ?
O8 Si9 O7 Si10 37.69(14) . . . . ?
C48 Si9 O7 Si10 155.39(12) . . . . ?
C45 Si9 O7 Si10 -81.11(13) . . . . ?
O9 Si8 O8 Si9 131.02(15) . . . . ?
O10 Si8 O8 Si9 11.48(18) . . . . ?
C28 Si8 O8 Si9 -108.11(16) . . . . ?
O7 Si9 O8 Si8 -85.12(16) . . . . ?
C48 Si9 O8 Si8 156.80(15) . . . . ?
C45 Si9 O8 Si8 34.66(18) . . . . ?
O8 Si8 O9 Si3 -98.2(3) . . . . ?
O10 Si8 O9 Si3 20.6(3) . . . . ?
C28 Si8 O9 Si3 139.7(3) . . . . ?
O4 Si3 O9 Si8 61.4(3) . . . . ?
O3 Si3 O9 Si8 -57.5(3) . . . . ?
C73 Si3 O9 Si8 -177.9(3) . . . . ?
O9 Si8 O10 Si7 26.67(15) . . . . ?
O8 Si8 O10 Si7 144.76(12) . . . . ?
C28 Si8 O10 Si7 -93.48(14) . . . . ?
O11 Si7 O10 Si8 12.07(15) . . . . ?
O12 Si7 O10 Si8 -105.02(13) . . . . ?
C22 Si7 O10 Si8 133.09(12) . . . . ?
O10 Si7 O11 Si2 -91.03(13) . . . . ?
O12 Si7 O11 Si2 25.81(14) . . . . ?
C22 Si7 O11 Si2 148.27(12) . . . . ?
O2 Si2 O11 Si7 -52.41(14) . . . . ?
O3 Si2 O11 Si7 67.65(13) . . . . ?
C16 Si2 O11 Si7 -172.04(12) . . . . ?
O13 Si6 O12 Si7 41.30(14) . . . . ?
O14 Si6 O12 Si7 158.44(12) . . . . ?
C49 Si6 O12 Si7 -79.71(14) . . . . ?
O10 Si7 O12 Si6 -34.98(14) . . . . ?
O11 Si7 O12 Si6 -154.75(12) . . . . ?
C22 Si7 O12 Si6 84.66(14) . . . . ?
O12 Si6 O13 Si10 106.32(15) . . . . ?
O14 Si6 O13 Si10 -10.93(17) . . . . ?
C49 Si6 O13 Si10 -131.91(15) . . . . ?
O7 Si10 O13 Si6 -165.96(14) . . . . ?
O6 Si10 O13 Si6 -47.96(17) . . . . ?
C55 Si10 O13 Si6 74.30(16) . . . . ?
O13 Si6 O14 Si5 79.42(13) . . . . ?
O12 Si6 O14 Si5 -39.73(14) . . . . ?
C49 Si6 O14 Si5 -161.00(12) . . . . ?
O1 Si5 O14 Si6 77.10(13) . . . . ?
O5 Si5 O14 Si6 -44.07(14) . . . . ?
C61 Si5 O14 Si6 -165.57(12) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
C2 C1 C6 C7 -177.16(19) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C6 C7 178.05(17) . . . . ?
C14 C9 C10 C11 -1.8(3) . . . . ?
C8 C9 C10 C11 177.57(16) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 Si1 177.44(13) . . . . ?
O2 Si1 C12 C13 -38.85(15) . . . . ?
O1 Si1 C12 C13 -157.25(13) . . . . ?
C15 Si1 C12 C13 82.82(15) . . . . ?
O2 Si1 C12 C11 144.32(13) . . . . ?
O1 Si1 C12 C11 25.92(15) . . . . ?
C15 Si1 C12 C11 -94.01(15) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
Si1 C12 C13 C14 -178.53(14) . . . . ?
C12 C13 C14 C9 0.9(3) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C8 C9 C14 C13 -178.57(16) . . . . ?
O2 Si2 C16 C21 -162.89(13) . . . . ?
O3 Si2 C16 C21 78.79(15) . . . . ?
O11 Si2 C16 C21 -41.04(16) . . . . ?
O2 Si2 C16 C17 20.16(15) . . . . ?
O3 Si2 C16 C17 -98.16(14) . . . . ?
O11 Si2 C16 C17 142.01(12) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
Si2 C16 C17 C18 176.83(13) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 1.2(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
Si2 C16 C21 C20 -178.00(14) . . . . ?
O10 Si7 C22 C23 -143.56(14) . . . . ?
O11 Si7 C22 C23 -21.35(16) . . . . ?
O12 Si7 C22 C23 97.98(15) . . . . ?
O10 Si7 C22 C27 38.03(16) . . . . ?
O11 Si7 C22 C27 160.24(13) . . . . ?
O12 Si7 C22 C27 -80.43(15) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
Si7 C22 C23 C24 -178.20(16) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
Si7 C22 C27 C26 178.30(14) . . . . ?
O9 Si8 C28 C29 21.5(2) . . . . ?
O8 Si8 C28 C29 -98.19(19) . . . . ?
O10 Si8 C28 C29 141.81(18) . . . . ?
O9 Si8 C28 C33 -156.83(16) . . . . ?
O8 Si8 C28 C33 83.50(18) . . . . ?
O10 Si8 C28 C33 -36.51(19) . . . . ?
C33 C28 C29 C30 1.8(4) . . . . ?
Si8 C28 C29 C30 -176.5(2) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C33 2.8(5) . . . . ?
C31 C32 C33 C28 -2.1(4) . . . . ?
C29 C28 C33 C32 -0.2(4) . . . . ?
Si8 C28 C33 C32 178.2(2) . . . . ?
C39 C34 C35 C36 1.4(3) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C35 C34 C39 C38 -0.6(3) . . . . ?
C35 C34 C39 C40 -178.88(17) . . . . ?
C37 C38 C39 C34 -0.6(3) . . . . ?
C37 C38 C39 C40 177.62(17) . . . . ?
C47 C42 C43 C44 1.4(3) . . . . ?
C41 C42 C43 C44 -176.54(17) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C43 C44 C45 C46 -1.5(3) . . . . ?
C43 C44 C45 Si9 177.27(14) . . . . ?
O8 Si9 C45 C44 -113.27(15) . . . . ?
O7 Si9 C45 C44 6.50(17) . . . . ?
C48 Si9 C45 C44 127.53(15) . . . . ?
O8 Si9 C45 C46 65.43(16) . . . . ?
O7 Si9 C45 C46 -174.80(14) . . . . ?
C48 Si9 C45 C46 -53.77(17) . . . . ?
C44 C45 C46 C47 1.1(3) . . . . ?
Si9 C45 C46 C47 -177.66(16) . . . . ?
C45 C46 C47 C42 0.5(3) . . . . ?
C43 C42 C47 C46 -1.8(3) . . . . ?
C41 C42 C47 C46 176.27(19) . . . . ?
O13 Si6 C49 C50 -145.75(12) . . . . ?
O12 Si6 C49 C50 -23.92(15) . . . . ?
O14 Si6 C49 C50 95.68(14) . . . . ?
O13 Si6 C49 C54 37.57(15) . . . . ?
O12 Si6 C49 C54 159.41(13) . . . . ?
O14 Si6 C49 C54 -81.00(14) . . . . ?
C54 C49 C50 C51 3.1(2) . . . . ?
Si6 C49 C50 C51 -173.70(13) . . . . ?
C49 C50 C51 C52 -1.1(3) . . . . ?
C50 C51 C52 C53 -1.8(3) . . . . ?
C51 C52 C53 C54 2.7(3) . . . . ?
C52 C53 C54 C49 -0.7(3) . . . . ?
C50 C49 C54 C53 -2.2(2) . . . . ?
Si6 C49 C54 C53 174.56(13) . . . . ?
O7 Si10 C55 C60 33.00(16) . . . . ?
O13 Si10 C55 C60 151.51(13) . . . . ?
O6 Si10 C55 C60 -87.19(15) . . . . ?
O7 Si10 C55 C56 -145.53(13) . . . . ?
O13 Si10 C55 C56 -27.01(15) . . . . ?
O6 Si10 C55 C56 94.28(14) . . . . ?
C60 C55 C56 C57 -2.0(3) . . . . ?
Si10 C55 C56 C57 176.57(14) . . . . ?
C55 C56 C57 C58 0.5(3) . . . . ?
C56 C57 C58 C59 1.3(3) . . . . ?
C57 C58 C59 C60 -1.5(3) . . . . ?
C58 C59 C60 C55 -0.1(3) . . . . ?
C56 C55 C60 C59 1.8(3) . . . . ?
Si10 C55 C60 C59 -176.75(14) . . . . ?
O1 Si5 C61 C62 8.64(15) . . . . ?
O5 Si5 C61 C62 129.81(13) . . . . ?
O14 Si5 C61 C62 -110.35(13) . . . . ?
O1 Si5 C61 C66 -172.79(13) . . . . ?
O5 Si5 C61 C66 -51.62(15) . . . . ?
O14 Si5 C61 C66 68.22(15) . . . . ?
C66 C61 C62 C63 -0.2(2) . . . . ?
Si5 C61 C62 C63 178.45(13) . . . . ?
C61 C62 C63 C64 -0.4(3) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C64 C65 C66 C61 -0.7(3) . . . . ?
C62 C61 C66 C65 0.7(2) . . . . ?
Si5 C61 C66 C65 -177.86(13) . . . . ?
O4 Si4 C67 C72 -136.21(15) . . . . ?
O6 Si4 C67 C72 -16.65(17) . . . . ?
O5 Si4 C67 C72 104.40(16) . . . . ?
O4 Si4 C67 C68 42.00(17) . . . . ?
O6 Si4 C67 C68 161.55(15) . . . . ?
O5 Si4 C67 C68 -77.39(17) . . . . ?
C72 C67 C68 C69 -0.5(3) . . . . ?
Si4 C67 C68 C69 -178.81(18) . . . . ?
C67 C68 C69 C70 0.8(4) . . . . ?
C68 C69 C70 C71 -0.4(4) . . . . ?
C69 C70 C71 C72 -0.3(4) . . . . ?
C70 C71 C72 C67 0.5(4) . . . . ?
C68 C67 C72 C71 -0.1(3) . . . . ?
Si4 C67 C72 C71 178.17(17) . . . . ?
O4 Si3 C73 C78 -1.94(16) . . . . ?
O3 Si3 C73 C78 118.03(14) . . . . ?
O9 Si3 C73 C78 -123.00(14) . . . . ?
O4 Si3 C73 C74 172.62(14) . . . . ?
O3 Si3 C73 C74 -67.41(16) . . . . ?
O9 Si3 C73 C74 51.56(16) . . . . ?
C78 C73 C74 C75 1.2(3) . . . . ?
Si3 C73 C74 C75 -173.63(16) . . . . ?
C73 C74 C75 C76 -1.8(3) . . . . ?
C74 C75 C76 C77 1.1(3) . . . . ?
C75 C76 C77 C78 0.1(3) . . . . ?
C74 C73 C78 C77 0.0(3) . . . . ?
Si3 C73 C78 C77 174.63(14) . . . . ?
C76 C77 C78 C73 -0.7(3) . . . . ?
C84 C79 C80 C81 -1.4(4) . . . . ?
C79 C80 C81 C82 0.7(3) . . . . ?
C80 C81 C82 C83 1.0(3) . . . . ?
C81 C82 C83 C84 -1.9(3) . . . . ?
C80 C79 C84 C83 0.5(4) . . . . ?
C82 C83 C84 C79 1.2(4) . . . . ?
C90A C85A C86A C87A -3.3(10) . . . . ?
C85A C86A C87A C88A 4.7(12) . . . . ?
C86A C87A C88A C89A -3.5(11) . . . . ?
C87A C88A C89A C90A 0.8(10) . . . . ?
C86A C85A C90A C89A 0.6(8) . . . . ?
C88A C89A C90A C85A 0.6(8) . . . . ?
C90B C85B C86B C87B 3(2) . . . . ?
C85B C86B C87B C88B -5(2) . . . . ?
C86B C87B C88B C89B 4(2) . . . . ?
C87B C88B C89B C90B -1.3(19) . . . . ?
C86B C85B C90B C89B -1(2) . . . . ?
C88B C89B C90B C85B -0.7(18) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
