# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound3
_audit_block_doi                 10.5517/ccdc.csd.cc21yfgx
_database_code_depnum_ccdc_archive 'CCDC 1905119'
loop_
_audit_author_name
_audit_author_address
'TOMOHIRO SUGAHARA'
;Nagoya City University
Japan
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2019-05-17 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         'C60 H118 Si10'
_chemical_formula_sum            'C63 H125 Si10'
_chemical_formula_weight         1163.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.4494(3)
_cell_length_b                   23.4849(6)
_cell_length_c                   18.8183(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.3697(11)
_cell_angle_gamma                90
_cell_volume                     7435.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    104560
_cell_measurement_theta_min      1.210
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            104560
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             14469
_reflns_number_gt                11042
_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       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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)+(0.0785P)²+12.2447P] 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         14469
_refine_ls_number_parameters     906
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.077
_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 0.75823(6) 0.66207(5) 0.69072(6) 0.0550(3) Uani 1 1 d . . . . .
C1 C 0.7188(3) 0.65522(19) 0.5878(2) 0.0635(11) Uani 1 1 d . . . . .
C2 C 0.6474(3) 0.68192(19) 0.5654(2) 0.0655(11) Uani 1 1 d . . . . .
Si2 Si 0.61828(6) 0.71194(4) 0.64767(5) 0.0463(2) Uani 1 1 d . . . . .
C3 C 0.7117(2) 0.72627(17) 0.71957(19) 0.0511(9) Uani 1 1 d . . . . .
C4 C 0.6690(2) 0.66653(17) 0.72728(19) 0.0508(9) Uani 1 1 d . . . . .
C5 C 0.7564(4) 0.6247(3) 0.5337(3) 0.0873(17) Uani 1 1 d . . . . .
H1 H 0.7162 0.5976 0.5056 0.105 Uiso 0.618(11) 1 calc R U P A 1
H2 H 0.7643 0.6537 0.4982 0.105 Uiso 0.618(11) 1 calc R U P A 1
H3 H 0.7545 0.6503 0.4916 0.105 Uiso 0.382(11) 1 calc R U P A 2
H4 H 0.8130 0.6172 0.5585 0.105 Uiso 0.382(11) 1 calc R U P A 2
C6 C 0.8291(5) 0.5940(5) 0.5575(4) 0.098(4) Uani 0.618(11) 1 d . . P A 1
H5 H 0.8429 0.5777 0.5146 0.146 Uiso 0.618(11) 1 calc R U P A 1
H6 H 0.8714 0.6199 0.5833 0.146 Uiso 0.618(11) 1 calc R U P A 1
H7 H 0.8229 0.5633 0.5909 0.146 Uiso 0.618(11) 1 calc R U P A 1
C7 C 0.6017(4) 0.6847(3) 0.4842(3) 0.122(3) Uani 1 1 d . . . . .
H8 H 0.6398 0.6975 0.4568 0.146 Uiso 0.542(4) 1 calc R U P B 1
H9 H 0.5867 0.6451 0.4683 0.146 Uiso 0.542(4) 1 calc R U P B 1
H10 H 0.6387 0.6893 0.4528 0.146 Uiso 0.458(4) 1 calc R U P B 2
H11 H 0.5641 0.7170 0.4752 0.146 Uiso 0.458(4) 1 calc R U P B 2
C8 C 0.5322(5) 0.7185(4) 0.4595(4) 0.074(3) Uani 0.542(4) 1 d . . P B 1
H12 H 0.5116 0.7147 0.4060 0.111 Uiso 0.542(4) 1 calc R U P B 1
H13 H 0.4918 0.7058 0.4836 0.111 Uiso 0.542(4) 1 calc R U P B 1
H14 H 0.5453 0.7585 0.4720 0.111 Uiso 0.542(4) 1 calc R U P B 1
C9 C 0.7403(2) 0.7706(2) 0.7791(2) 0.0679(12) Uani 1 1 d . . . . .
H15 H 0.7696 0.7999 0.7589 0.081 Uiso 0.613(9) 1 calc R U P C 1
H16 H 0.6926 0.7895 0.7872 0.081 Uiso 0.613(9) 1 calc R U P C 1
H17 H 0.7931 0.7595 0.8107 0.081 Uiso 0.387(9) 1 calc R U P C 2
H18 H 0.7459 0.8078 0.7561 0.081 Uiso 0.387(9) 1 calc R U P C 2
C10 C 0.7919(4) 0.7539(3) 0.8531(3) 0.0526(18) Uani 0.613(9) 1 d . . P C 1
H19 H 0.8047 0.7877 0.8846 0.079 Uiso 0.613(9) 1 calc R U P C 1
H20 H 0.7636 0.7262 0.8759 0.079 Uiso 0.613(9) 1 calc R U P C 1
H21 H 0.8411 0.7367 0.8474 0.079 Uiso 0.613(9) 1 calc R U P C 1
C11 C 0.6464(2) 0.64454(19) 0.7945(2) 0.0639(12) Uani 1 1 d . . . . .
H22 H 0.6133 0.6735 0.8106 0.077 Uiso 0.698(9) 1 calc R U P D 1
H23 H 0.6954 0.6393 0.8350 0.077 Uiso 0.698(9) 1 calc R U P D 1
H24 H 0.6950 0.6342 0.8332 0.077 Uiso 0.302(9) 1 calc R U P D 2
H25 H 0.6131 0.6100 0.7815 0.077 Uiso 0.302(9) 1 calc R U P D 2
C12 C 0.5991(4) 0.5861(3) 0.7807(5) 0.097(3) Uani 0.698(9) 1 d . . P D 1
H26 H 0.5862 0.5741 0.8261 0.146 Uiso 0.698(9) 1 calc R U P D 1
H27 H 0.5498 0.5911 0.7415 0.146 Uiso 0.698(9) 1 calc R U P D 1
H28 H 0.6319 0.5569 0.7659 0.146 Uiso 0.698(9) 1 calc R U P D 1
C13 C 0.8605(2) 0.63374(17) 0.73470(18) 0.0495(9) Uani 1 1 d . . . . .
C14 C 0.8709(2) 0.57644(16) 0.75813(18) 0.0465(8) Uani 1 1 d . . . . .
C15 C 0.9452(2) 0.55065(16) 0.76975(19) 0.0460(8) Uani 1 1 d . . . . .
H29 H 0.9506 0.5117 0.7839 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0117(2) 0.57977(16) 0.7615(2) 0.0484(8) Uani 1 1 d . . . . .
C17 C 1.0023(2) 0.63730(17) 0.7439(2) 0.0533(9) Uani 1 1 d . . . . .
H30 H 1.0475 0.6584 0.7400 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9290(2) 0.66558(17) 0.7316(2) 0.0533(9) Uani 1 1 d . . . . .
C19 C 0.80565(19) 0.54176(17) 0.77732(18) 0.0477(8) Uani 1 1 d . . . . .
H31 H 0.7598 0.5687 0.7698 0.057 Uiso 1 1 calc R U . . .
Si3 Si 0.83432(6) 0.52643(5) 0.88031(6) 0.0539(3) Uani 1 1 d . . . . .
C20 C 0.7433(3) 0.5111(2) 0.9107(3) 0.0741(13) Uani 1 1 d . . . . .
H32 H 0.7162 0.4778 0.8842 0.111 Uiso 1 1 calc R U . . .
H33 H 0.7581 0.5034 0.9638 0.111 Uiso 1 1 calc R U . . .
H34 H 0.7077 0.5441 0.9002 0.111 Uiso 1 1 calc R U . . .
C21 C 0.9024(3) 0.4635(3) 0.9077(3) 0.0900(18) Uani 1 1 d . . . . .
H35 H 0.8772 0.4296 0.8812 0.135 Uiso 1 1 calc R U . . .
H36 H 0.9526 0.4710 0.8953 0.135 Uiso 1 1 calc R U . . .
H37 H 0.9130 0.4572 0.9609 0.135 Uiso 1 1 calc R U . . .
C22 C 0.8840(4) 0.5895(3) 0.9314(2) 0.0931(17) Uani 1 1 d . . . . .
H38 H 0.9322 0.5982 0.9160 0.140 Uiso 1 1 calc R U . . .
H39 H 0.8478 0.6222 0.9208 0.140 Uiso 1 1 calc R U . . .
H40 H 0.8983 0.5815 0.9844 0.140 Uiso 1 1 calc R U . . .
Si4 Si 0.76589(7) 0.48012(6) 0.71279(7) 0.0623(3) Uani 1 1 d . . . . .
C23 C 0.8427(4) 0.4379(4) 0.6839(5) 0.068(2) Uani 0.599(11) 1 d . . P E 1
H41 H 0.8170 0.4072 0.6509 0.102 Uiso 0.599(11) 1 calc R U P E 1
H42 H 0.8716 0.4627 0.6581 0.102 Uiso 0.599(11) 1 calc R U P E 1
H43 H 0.8799 0.4216 0.7275 0.102 Uiso 0.599(11) 1 calc R U P E 1
C24 C 0.6896(5) 0.5057(4) 0.6263(5) 0.070(2) Uani 0.599(11) 1 d . . P E 1
H44 H 0.6485 0.5280 0.6403 0.105 Uiso 0.599(11) 1 calc R U P E 1
H45 H 0.7160 0.5294 0.5970 0.105 Uiso 0.599(11) 1 calc R U P E 1
H46 H 0.6651 0.4727 0.5970 0.105 Uiso 0.599(11) 1 calc R U P E 1
C25 C 0.7063(6) 0.4256(5) 0.7534(6) 0.094(3) Uani 0.599(11) 1 d . . P E 1
H47 H 0.6646 0.4454 0.7697 0.142 Uiso 0.599(11) 1 calc R U P E 1
H48 H 0.6821 0.3975 0.7156 0.142 Uiso 0.599(11) 1 calc R U P E 1
H49 H 0.7421 0.4062 0.7954 0.142 Uiso 0.599(11) 1 calc R U P E 1
C26 C 1.0918(2) 0.54913(16) 0.7777(2) 0.0554(9) Uani 1 1 d . . . . .
C27 C 1.0830(2) 0.49337(18) 0.7338(3) 0.0677(12) Uani 1 1 d . . . . .
H50 H 1.0414 0.4700 0.7454 0.102 Uiso 1 1 calc R U . . .
H51 H 1.0685 0.5019 0.6809 0.102 Uiso 1 1 calc R U . . .
H52 H 1.1335 0.4726 0.7470 0.102 Uiso 1 1 calc R U . . .
C28 C 1.1176(2) 0.5351(2) 0.8611(3) 0.0673(11) Uani 1 1 d . . . . .
H53 H 1.0766 0.5118 0.8739 0.101 Uiso 1 1 calc R U . . .
H54 H 1.1679 0.5142 0.8727 0.101 Uiso 1 1 calc R U . . .
H55 H 1.1244 0.5706 0.8895 0.101 Uiso 1 1 calc R U . . .
C29 C 1.1563(2) 0.58524(19) 0.7596(3) 0.0707(12) Uani 1 1 d . . . . .
H56 H 1.2062 0.5638 0.7709 0.106 Uiso 1 1 calc R U . . .
H57 H 1.1407 0.5951 0.7072 0.106 Uiso 1 1 calc R U . . .
H58 H 1.1635 0.6202 0.7892 0.106 Uiso 1 1 calc R U . . .
C30 C 0.9299(3) 0.73027(19) 0.7228(2) 0.0663(11) Uani 1 1 d . . . . .
H59 H 0.8742 0.7430 0.7187 0.080 Uiso 1 1 calc R U . . .
Si5 Si 0.99353(10) 0.76499(6) 0.81130(9) 0.0814(4) Uani 1 1 d . . . . .
C31 C 1.0004(5) 0.7191(2) 0.8931(3) 0.111(2) Uani 1 1 d . . . . .
H60 H 0.9468 0.7105 0.8974 0.166 Uiso 1 1 calc R U . . .
H61 H 1.0276 0.6836 0.8877 0.166 Uiso 1 1 calc R U . . .
H62 H 1.0303 0.7391 0.9376 0.166 Uiso 1 1 calc R U . . .
C32 C 1.0982(3) 0.7775(2) 0.8106(4) 0.106(2) Uani 1 1 d . . . . .
H63 H 1.0996 0.8016 0.7685 0.160 Uiso 1 1 calc R U . . .
H64 H 1.1265 0.7964 0.8564 0.160 Uiso 1 1 calc R U . . .
H65 H 1.1238 0.7409 0.8065 0.160 Uiso 1 1 calc R U . . .
C33 C 0.9499(4) 0.8357(2) 0.8262(4) 0.110(2) Uani 1 1 d . . . . .
H66 H 0.8944 0.8305 0.8269 0.164 Uiso 1 1 calc R U . . .
H67 H 0.9802 0.8517 0.8734 0.164 Uiso 1 1 calc DR U . . .
H68 H 0.9524 0.8617 0.7862 0.164 Uiso 1 1 calc R U . . .
Si6 Si 0.95541(10) 0.75978(8) 0.63842(10) 0.0971(5) Uani 1 1 d . . . . .
C34 C 1.0526(5) 0.7347(3) 0.6274(4) 0.144(3) Uani 1 1 d . . . . .
H69 H 1.0947 0.7441 0.6717 0.215 Uiso 1 1 calc R U . . .
H70 H 1.0507 0.6933 0.6201 0.215 Uiso 1 1 calc R U . . .
H71 H 1.0635 0.7533 0.5845 0.215 Uiso 1 1 calc R U . . .
C35 C 0.9584(3) 0.8404(3) 0.6439(4) 0.112(2) Uani 1 1 d . . . . .
H72 H 0.9978 0.8523 0.6890 0.167 Uiso 1 1 calc R U . . .
H73 H 0.9730 0.8559 0.6009 0.167 Uiso 1 1 calc R U . . .
H74 H 0.9059 0.8548 0.6447 0.167 Uiso 1 1 calc R U . . .
C36 C 0.8815(6) 0.7405(5) 0.5541(4) 0.182(5) Uani 1 1 d . . . . .
H75 H 0.8289 0.7529 0.5571 0.274 Uiso 1 1 calc R U . . .
H76 H 0.8943 0.7591 0.5120 0.274 Uiso 1 1 calc R U . . .
H77 H 0.8815 0.6991 0.5475 0.274 Uiso 1 1 calc R U . . .
C37 C 0.52390(19) 0.75375(13) 0.62892(16) 0.0384(7) Uani 1 1 d . . . . .
C38 C 0.4489(2) 0.72582(14) 0.61206(18) 0.0442(8) Uani 1 1 d . . . . .
C39 C 0.3815(2) 0.75435(15) 0.57157(18) 0.0473(8) Uani 1 1 d . . . . .
H78 H 0.3321 0.7349 0.5600 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3834(2) 0.80986(14) 0.54735(17) 0.0424(7) Uani 1 1 d . . . . .
C41 C 0.4547(2) 0.83860(14) 0.57072(18) 0.0440(7) Uani 1 1 d . . . . .
H79 H 0.4563 0.8777 0.5585 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5246(2) 0.81277(13) 0.61154(18) 0.0404(7) Uani 1 1 d . . . . .
C43 C 0.4368(17) 0.6624(13) 0.6366(14) 0.049(5) Uani 0.542(4) 1 d . . P B 1
H80 H 0.4910 0.6511 0.6666 0.059 Uiso 0.542(4) 1 calc R U P B 1
Si7 Si 0.4124(2) 0.60731(10) 0.56230(14) 0.0597(8) Uani 0.542(4) 1 d . . P B 1
C44 C 0.4923(6) 0.5831(4) 0.5301(7) 0.108(4) Uani 0.542(4) 1 d . U P B 1
H81 H 0.5365 0.5721 0.5720 0.161 Uiso 0.542(4) 1 calc R U P B 1
H82 H 0.4754 0.5500 0.4979 0.161 Uiso 0.542(4) 1 calc R U P B 1
H83 H 0.5097 0.6135 0.5023 0.161 Uiso 0.542(4) 1 calc R U P B 1
C45 C 0.3662(11) 0.5452(5) 0.6054(9) 0.145(5) Uani 0.542(4) 1 d . U P B 1
H84 H 0.3218 0.5596 0.6230 0.217 Uiso 0.542(4) 1 calc R U P B 1
H85 H 0.3468 0.5157 0.5681 0.217 Uiso 0.542(4) 1 calc R U P B 1
H86 H 0.4066 0.5289 0.6468 0.217 Uiso 0.542(4) 1 calc R U P B 1
C46 C 0.3246(8) 0.6295(6) 0.4883(9) 0.091(4) Uani 0.542(4) 1 d . U P B 1
H87 H 0.2825 0.6425 0.5101 0.137 Uiso 0.542(4) 1 calc R U P B 1
H88 H 0.3395 0.6607 0.4599 0.137 Uiso 0.542(4) 1 calc R U P B 1
H89 H 0.3052 0.5972 0.4555 0.137 Uiso 0.542(4) 1 calc R U P B 1
Si8 Si 0.3816(3) 0.6696(2) 0.7037(2) 0.0489(9) Uani 0.542(4) 1 d . . P B 1
C47 C 0.3950(9) 0.7396(5) 0.7527(6) 0.091(4) Uani 0.542(4) 1 d . . P B 1
H90 H 0.3631 0.7403 0.7884 0.136 Uiso 0.542(4) 1 calc R U P B 1
H91 H 0.4512 0.7448 0.7786 0.136 Uiso 0.542(4) 1 calc R U P B 1
H92 H 0.3779 0.7703 0.7168 0.136 Uiso 0.542(4) 1 calc R U P B 1
C48 C 0.3955(14) 0.6044(8) 0.7707(9) 0.089(6) Uani 0.542(4) 1 d . . P B 1
H93 H 0.3642 0.6104 0.8063 0.134 Uiso 0.542(4) 1 calc R U P B 1
H94 H 0.3775 0.5697 0.7424 0.134 Uiso 0.542(4) 1 calc R U P B 1
H95 H 0.4518 0.6007 0.7970 0.134 Uiso 0.542(4) 1 calc R U P B 1
C49 C 0.2717(5) 0.6678(7) 0.6573(6) 0.119(5) Uani 0.542(4) 1 d . . P B 1
H96 H 0.2420 0.6718 0.6945 0.179 Uiso 0.542(4) 1 calc R U P B 1
H97 H 0.2580 0.6993 0.6220 0.179 Uiso 0.542(4) 1 calc R U P B 1
H98 H 0.2580 0.6315 0.6314 0.179 Uiso 0.542(4) 1 calc R U P B 1
C50 C 0.3086(2) 0.83696(16) 0.4980(2) 0.0540(9) Uani 1 1 d . . . . .
C51 C 0.3240(3) 0.89746(16) 0.4737(2) 0.0628(11) Uani 1 1 d . . . . .
H99 H 0.2746 0.9132 0.4422 0.094 Uiso 1 1 calc R U . . .
H100 H 0.3428 0.9216 0.5173 0.094 Uiso 1 1 calc R U . . .
H101 H 0.3644 0.8961 0.4461 0.094 Uiso 1 1 calc R U . . .
C52 C 0.2439(3) 0.8403(2) 0.5390(3) 0.0840(15) Uani 1 1 d . . . . .
H102 H 0.1960 0.8577 0.5070 0.126 Uiso 1 1 calc R U . . .
H103 H 0.2313 0.8019 0.5528 0.126 Uiso 1 1 calc R U . . .
H104 H 0.2628 0.8635 0.5836 0.126 Uiso 1 1 calc R U . . .
C53 C 0.2788(4) 0.8007(2) 0.4287(3) 0.0937(19) Uani 1 1 d . . . . .
H105 H 0.2308 0.8180 0.3968 0.141 Uiso 1 1 calc R U . . .
H106 H 0.3200 0.7987 0.4021 0.141 Uiso 1 1 calc R U . . .
H107 H 0.2666 0.7623 0.4426 0.141 Uiso 1 1 calc R U . . .
C54 C 0.5971(2) 0.85031(14) 0.6385(2) 0.0489(8) Uani 1 1 d . . . . .
H108 H 0.6411 0.8242 0.6642 0.059 Uiso 0.542(4) 1 calc R U P B 1
H109 H 0.6368 0.8257 0.6732 0.059 Uiso 0.458(4) 1 calc R U P B 2
Si9 Si 0.6333(4) 0.8869(2) 0.5676(4) 0.0554(10) Uani 0.542(4) 1 d . . P B 1
C55 C 0.6137(9) 0.8296(8) 0.4856(8) 0.148(4) Uani 0.542(4) 1 d . U P B 1
H110 H 0.6410 0.7940 0.5039 0.222 Uiso 0.542(4) 1 calc R U P B 1
H111 H 0.5565 0.8225 0.4674 0.222 Uiso 0.542(4) 1 calc R U P B 1
H112 H 0.6339 0.8444 0.4454 0.222 Uiso 0.542(4) 1 calc R U P B 1
C56 C 0.7375(7) 0.8902(8) 0.5977(8) 0.134(4) Uani 0.542(4) 1 d . U P B 1
H113 H 0.7577 0.8567 0.6278 0.202 Uiso 0.542(4) 1 calc R U P B 1
H114 H 0.7595 0.8911 0.5549 0.202 Uiso 0.542(4) 1 calc R U P B 1
H115 H 0.7534 0.9247 0.6271 0.202 Uiso 0.542(4) 1 calc R U P B 1
C57 C 0.5773(9) 0.9393(8) 0.5129(9) 0.149(5) Uani 0.542(4) 1 d . U P B 1
H116 H 0.5208 0.9295 0.5023 0.223 Uiso 0.542(4) 1 calc R U P B 1
H117 H 0.5867 0.9759 0.5389 0.223 Uiso 0.542(4) 1 calc R U P B 1
H118 H 0.5927 0.9422 0.4666 0.223 Uiso 0.542(4) 1 calc R U P B 1
Si10 Si 0.5785(4) 0.9021(2) 0.7168(2) 0.0414(8) Uani 0.542(4) 1 d . . P B 1
C58 C 0.5341(9) 0.8638(5) 0.7801(7) 0.065(4) Uani 0.542(4) 1 d . . P B 1
H119 H 0.4826 0.8482 0.7529 0.098 Uiso 0.542(4) 1 calc R U P B 1
H120 H 0.5693 0.8326 0.8031 0.098 Uiso 0.542(4) 1 calc R U P B 1
H121 H 0.5266 0.8899 0.8183 0.098 Uiso 0.542(4) 1 calc R U P B 1
C59 C 0.6768(12) 0.9290(9) 0.7781(7) 0.079(5) Uani 0.542(4) 1 d . . P B 1
H122 H 0.7051 0.9504 0.7483 0.119 Uiso 0.542(4) 1 calc R U P B 1
H123 H 0.6665 0.9538 0.8165 0.119 Uiso 0.542(4) 1 calc R U P B 1
H124 H 0.7092 0.8965 0.8013 0.119 Uiso 0.542(4) 1 calc R U P B 1
C60 C 0.5010(5) 0.9614(3) 0.6766(5) 0.0565(19) Uani 0.542(4) 1 d . . P B 1
H125 H 0.5201 0.9845 0.6415 0.085 Uiso 0.542(4) 1 calc R U P B 1
H126 H 0.4501 0.9439 0.6515 0.085 Uiso 0.542(4) 1 calc R U P B 1
H127 H 0.4939 0.9857 0.7168 0.085 Uiso 0.542(4) 1 calc R U P B 1
C61 C 1.1035(11) 0.8915(7) 1.0024(10) 0.159(6) Uani 0.5 1 d D U P F -1
H128 H 1.0946 0.8506 1.0072 0.238 Uiso 0.5 1 calc R U P F -1
H129 H 1.1124 0.8992 0.9541 0.238 Uiso 0.5 1 calc R U P F -1
H130 H 1.1502 0.9034 1.0412 0.238 Uiso 0.5 1 calc R U P F -1
C62 C 1.0301(10) 0.9248(6) 1.0101(9) 0.153(5) Uani 0.5 1 d D U P F -1
H131 H 0.9828 0.9121 0.9714 0.184 Uiso 0.5 1 calc R U P F -1
H132 H 1.0207 0.9164 1.0586 0.184 Uiso 0.5 1 calc R U P F -1
C63 C 1.0406(12) 0.9883(6) 1.0032(10) 0.161(5) Uani 0.5 1 d D U P F -1
H133 H 1.0929 0.9987 1.0364 0.193 Uiso 0.5 1 calc R U P F -1
H134 H 1.0434 0.9960 0.9522 0.193 Uiso 0.5 1 calc R U P F -1
C64 C 0.9811(17) 1.0267(7) 1.0191(10) 0.187(6) Uani 0.5 1 d D U P F -1
H135 H 1.0071 1.0484 1.0641 0.224 Uiso 0.5 1 calc R U P F -1
H136 H 0.9394 1.0029 1.0311 0.224 Uiso 0.5 1 calc R U P F -1
C65 C 0.9406(16) 1.0688(9) 0.9612(9) 0.214(7) Uani 0.5 1 d D U P F -1
H137 H 0.8883 1.0531 0.9341 0.257 Uiso 0.5 1 calc R U P F -1
H138 H 0.9728 1.0734 0.9255 0.257 Uiso 0.5 1 calc R U P F -1
C66 C 0.9277(19) 1.1271(8) 0.9912(10) 0.242(8) Uani 0.5 1 d D U P F -1
H139 H 0.9010 1.1521 0.9504 0.363 Uiso 0.5 1 calc R U P F -1
H140 H 0.8945 1.1232 1.0256 0.363 Uiso 0.5 1 calc R U P F -1
H141 H 0.9791 1.1436 1.0170 0.363 Uiso 0.5 1 calc R U P F -1
C67 C 0.7222(10) 0.5766(7) 0.5086(8) 0.098(6) Uani 0.382(11) 1 d . . P A 2
H142 H 0.7495 0.5597 0.4744 0.147 Uiso 0.382(11) 1 calc R U P A 2
H143 H 0.7250 0.5504 0.5497 0.147 Uiso 0.382(11) 1 calc R U P A 2
H144 H 0.6664 0.5836 0.4827 0.147 Uiso 0.382(11) 1 calc R U P A 2
C68 C 0.5487(10) 0.6177(7) 0.4645(10) 0.133(6) Uani 0.458(4) 1 d . . P B 2
H145 H 0.5180 0.6169 0.4127 0.199 Uiso 0.458(4) 1 calc R U P B 2
H146 H 0.5869 0.5861 0.4739 0.199 Uiso 0.458(4) 1 calc R U P B 2
H147 H 0.5126 0.6137 0.4961 0.199 Uiso 0.458(4) 1 calc R U P B 2
C69 C 0.6858(7) 0.7758(6) 0.8225(7) 0.084(5) Uani 0.387(9) 1 d . . P C 2
H148 H 0.7050 0.8046 0.8608 0.127 Uiso 0.387(9) 1 calc R U P C 2
H149 H 0.6338 0.7873 0.7911 0.127 Uiso 0.387(9) 1 calc R U P C 2
H150 H 0.6809 0.7391 0.8456 0.127 Uiso 0.387(9) 1 calc R U P C 2
C70 C 0.5992(7) 0.6917(5) 0.8244(6) 0.042(3) Uani 0.302(9) 1 d . . P D 2
H151 H 0.5846 0.6773 0.8679 0.063 Uiso 0.302(9) 1 calc R U P D 2
H152 H 0.6325 0.7256 0.8377 0.063 Uiso 0.302(9) 1 calc R U P D 2
H153 H 0.5509 0.7015 0.7861 0.063 Uiso 0.302(9) 1 calc R U P D 2
C71 C 0.7763(16) 0.4124(6) 0.7597(9) 0.119(8) Uani 0.401(11) 1 d . . P E 2
H154 H 0.8328 0.4044 0.7816 0.178 Uiso 0.401(11) 1 calc R U P E 2
H155 H 0.7485 0.4136 0.7986 0.178 Uiso 0.401(11) 1 calc R U P E 2
H156 H 0.7533 0.3823 0.7244 0.178 Uiso 0.401(11) 1 calc R U P E 2
C72 C 0.8304(7) 0.4744(7) 0.6463(7) 0.077(5) Uani 0.401(11) 1 d . . P E 2
H157 H 0.8843 0.4630 0.6733 0.116 Uiso 0.401(11) 1 calc R U P E 2
H158 H 0.8079 0.4458 0.6086 0.116 Uiso 0.401(11) 1 calc R U P E 2
H159 H 0.8322 0.5113 0.6227 0.116 Uiso 0.401(11) 1 calc R U P E 2
C73 C 0.6651(8) 0.5008(8) 0.6695(11) 0.108(6) Uani 0.401(11) 1 d . . P E 2
H160 H 0.6648 0.5378 0.6454 0.161 Uiso 0.401(11) 1 calc R U P E 2
H161 H 0.6402 0.4722 0.6326 0.161 Uiso 0.401(11) 1 calc R U P E 2
H162 H 0.6353 0.5036 0.7068 0.161 Uiso 0.401(11) 1 calc R U P E 2
C74 C 0.4378(17) 0.6725(15) 0.6460(19) 0.056(8) Uani 0.458(4) 1 d . . P B 2
H163 H 0.4920 0.6565 0.6684 0.067 Uiso 0.458(4) 1 calc R U P B 2
Si11 Si 0.3776(2) 0.61353(14) 0.5788(3) 0.0740(11) Uani 0.458(4) 1 d . . P B 2
C75 C 0.4273(11) 0.5448(6) 0.5949(9) 0.122(5) Uani 0.458(4) 1 d . U P B 2
H164 H 0.4843 0.5499 0.6001 0.183 Uiso 0.458(4) 1 calc R U P B 2
H165 H 0.4195 0.5279 0.6400 0.183 Uiso 0.458(4) 1 calc R U P B 2
H166 H 0.4049 0.5195 0.5531 0.183 Uiso 0.458(4) 1 calc R U P B 2
C76 C 0.3568(11) 0.6413(7) 0.4756(11) 0.106(5) Uani 0.458(4) 1 d . U P B 2
H167 H 0.3300 0.6783 0.4712 0.159 Uiso 0.458(4) 1 calc R U P B 2
H168 H 0.4072 0.6453 0.4625 0.159 Uiso 0.458(4) 1 calc R U P B 2
H169 H 0.3227 0.6140 0.4423 0.159 Uiso 0.458(4) 1 calc R U P B 2
C77 C 0.2693(10) 0.6001(7) 0.5694(10) 0.140(5) Uani 0.458(4) 1 d . U P B 2
H170 H 0.2402 0.6362 0.5607 0.209 Uiso 0.458(4) 1 calc R U P B 2
H171 H 0.2483 0.5743 0.5279 0.209 Uiso 0.458(4) 1 calc R U P B 2
H172 H 0.2629 0.5827 0.6148 0.209 Uiso 0.458(4) 1 calc R U P B 2
Si12 Si 0.3842(4) 0.6810(3) 0.7283(3) 0.0665(18) Uani 0.458(4) 1 d . . P B 2
C78 C 0.3949(14) 0.6213(10) 0.7838(16) 0.121(11) Uani 0.458(4) 1 d . . P B 2
H173 H 0.3629 0.5901 0.7565 0.182 Uiso 0.458(4) 1 calc R U P B 2
H174 H 0.4509 0.6099 0.7987 0.182 Uiso 0.458(4) 1 calc R U P B 2
H175 H 0.3770 0.6299 0.8277 0.182 Uiso 0.458(4) 1 calc R U P B 2
C79 C 0.4479(8) 0.7273(9) 0.7931(8) 0.130(7) Uani 0.458(4) 1 d . . P B 2
H176 H 0.4493 0.7648 0.7705 0.195 Uiso 0.458(4) 1 calc R U P B 2
H177 H 0.4277 0.7313 0.8367 0.195 Uiso 0.458(4) 1 calc R U P B 2
H178 H 0.5016 0.7113 0.8077 0.195 Uiso 0.458(4) 1 calc R U P B 2
C80 C 0.2825(5) 0.7094(4) 0.7025(6) 0.061(2) Uani 0.458(4) 1 d . . P B 2
H179 H 0.2803 0.7431 0.6712 0.091 Uiso 0.458(4) 1 calc R U P B 2
H180 H 0.2460 0.6803 0.6754 0.091 Uiso 0.458(4) 1 calc R U P B 2
H181 H 0.2670 0.7200 0.7471 0.091 Uiso 0.458(4) 1 calc R U P B 2
Si13 Si 0.6491(4) 0.8713(3) 0.5598(5) 0.0732(18) Uani 0.458(4) 1 d . . P B 2
C81 C 0.7070(5) 0.8192(6) 0.5342(6) 0.098(4) Uani 0.458(4) 1 d . U P B 2
H182 H 0.7482 0.8066 0.5776 0.147 Uiso 0.458(4) 1 calc R U P B 2
H183 H 0.6734 0.7867 0.5130 0.147 Uiso 0.458(4) 1 calc R U P B 2
H184 H 0.7320 0.8347 0.4975 0.147 Uiso 0.458(4) 1 calc R U P B 2
C82 C 0.7183(9) 0.9379(8) 0.6011(11) 0.149(6) Uani 0.458(4) 1 d . U P B 2
H185 H 0.6860 0.9676 0.6158 0.224 Uiso 0.458(4) 1 calc R U P B 2
H186 H 0.7602 0.9257 0.6443 0.224 Uiso 0.458(4) 1 calc R U P B 2
H187 H 0.7425 0.9530 0.5636 0.224 Uiso 0.458(4) 1 calc R U P B 2
C83 C 0.5708(8) 0.8937(9) 0.4739(8) 0.121(5) Uani 0.458(4) 1 d . U P B 2
H188 H 0.5370 0.9232 0.4866 0.182 Uiso 0.458(4) 1 calc R U P B 2
H189 H 0.5967 0.9088 0.4376 0.182 Uiso 0.458(4) 1 calc R U P B 2
H190 H 0.5381 0.8607 0.4530 0.182 Uiso 0.458(4) 1 calc R U P B 2
Si14 Si 0.5805(4) 0.9081(3) 0.6931(4) 0.0776(19) Uani 0.458(4) 1 d . . P B 2
C84 C 0.6736(12) 0.9373(9) 0.7480(9) 0.064(4) Uani 0.458(4) 1 d . . P B 2
H191 H 0.6628 0.9692 0.7776 0.097 Uiso 0.458(4) 1 calc R U P B 2
H192 H 0.7033 0.9078 0.7807 0.097 Uiso 0.458(4) 1 calc R U P B 2
H193 H 0.7052 0.9509 0.7154 0.097 Uiso 0.458(4) 1 calc R U P B 2
C85 C 0.5166(10) 0.8844(9) 0.7508(11) 0.137(10) Uani 0.458(4) 1 d . . P B 2
H194 H 0.5072 0.9163 0.7811 0.205 Uiso 0.458(4) 1 calc R U P B 2
H195 H 0.4657 0.8711 0.7192 0.205 Uiso 0.458(4) 1 calc R U P B 2
H196 H 0.5427 0.8533 0.7829 0.205 Uiso 0.458(4) 1 calc R U P B 2
C86 C 0.5410(9) 0.9718(6) 0.6454(16) 0.187(13) Uani 0.458(4) 1 d . . P B 2
H197 H 0.5344 1.0006 0.6811 0.280 Uiso 0.458(4) 1 calc R U P B 2
H198 H 0.5776 0.9861 0.6181 0.280 Uiso 0.458(4) 1 calc R U P B 2
H199 H 0.4893 0.9636 0.6110 0.280 Uiso 0.458(4) 1 calc R U P B 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 C3 1.860(4) . ?
Si1 C4 1.865(4) . ?
Si1 C13 1.879(4) . ?
Si1 C1 1.882(4) . ?
Si1 Si2 2.6349(14) . ?
C1 C2 1.358(6) . ?
C1 C5 1.528(6) . ?
C2 C7 1.525(6) . ?
C2 Si2 1.890(4) . ?
Si2 C3 1.853(4) . ?
Si2 C4 1.861(3) . ?
Si2 C37 1.869(3) . ?
C3 C9 1.513(6) . ?
C3 C4 1.613(5) . ?
C4 C11 1.512(5) . ?
C5 C67 1.307(16) . ?
C5 C6 1.424(9) . ?
C7 C8 1.422(8) . ?
C7 C68 1.813(18) . ?
C9 C69 1.414(12) . ?
C9 C10 1.498(7) . ?
C11 C70 1.571(10) . ?
C11 C12 1.588(9) . ?
C13 C14 1.413(5) . ?
C13 C18 1.424(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.520(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.390(5) . ?
C16 C26 1.530(5) . ?
C17 C18 1.405(5) . ?
C18 C30 1.529(6) . ?
C19 Si4 1.899(4) . ?
C19 Si3 1.903(3) . ?
Si3 C22 1.851(5) . ?
Si3 C20 1.860(4) . ?
Si3 C21 1.880(5) . ?
Si4 C73 1.798(14) . ?
Si4 C71 1.806(16) . ?
Si4 C23 1.860(8) . ?
Si4 C72 1.895(11) . ?
Si4 C24 1.906(7) . ?
Si4 C25 1.930(9) . ?
C26 C29 1.517(5) . ?
C26 C27 1.534(5) . ?
C26 C28 1.550(6) . ?
C30 Si6 1.890(4) . ?
C30 Si5 1.921(5) . ?
Si5 C32 1.854(6) . ?
Si5 C31 1.857(6) . ?
Si5 C33 1.878(5) . ?
Si6 C36 1.817(8) . ?
Si6 C34 1.858(7) . ?
Si6 C35 1.897(7) . ?
C37 C38 1.423(5) . ?
C37 C42 1.425(4) . ?
C38 C39 1.391(5) . ?
C38 C74 1.44(3) . ?
C38 C43 1.59(3) . ?
C39 C40 1.384(5) . ?
C40 C41 1.381(5) . ?
C40 C50 1.527(5) . ?
C41 C42 1.396(5) . ?
C42 C54 1.515(5) . ?
C43 Si8 1.79(3) . ?
C43 Si7 1.87(3) . ?
Si7 C44 1.757(13) . ?
Si7 C46 1.852(15) . ?
Si7 C45 1.945(14) . ?
Si8 C47 1.869(11) . ?
Si8 C49 1.884(11) . ?
Si8 C48 1.956(18) . ?
C50 C53 1.528(6) . ?
C50 C52 1.530(6) . ?
C50 C51 1.538(5) . ?
C54 Si14 1.772(8) . ?
C54 Si9 1.834(7) . ?
C54 Si13 1.993(8) . ?
C54 Si10 2.003(7) . ?
Si9 C57 1.731(14) . ?
Si9 C56 1.756(13) . ?
Si9 C55 2.007(18) . ?
Si10 C58 1.820(11) . ?
Si10 C59 1.90(2) . ?
Si10 C60 1.949(9) . ?
C61 C62 1.540(9) . ?
C62 C63 1.511(10) . ?
C63 C64 1.465(9) . ?
C64 C65 1.502(10) . ?
C65 C66 1.521(10) . ?
C74 Si11 1.98(4) . ?
C74 Si12 2.02(4) . ?
Si11 C75 1.820(13) . ?
Si11 C77 1.878(18) . ?
Si11 C76 1.99(2) . ?
Si12 C78 1.73(2) . ?
Si12 C79 1.785(15) . ?
Si12 C80 1.836(11) . ?
Si13 C81 1.734(14) . ?
Si13 C83 1.894(15) . ?
Si13 C82 2.004(19) . ?
Si14 C86 1.786(19) . ?
Si14 C84 1.81(2) . ?
Si14 C85 1.84(2) . ?

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
C3 Si1 C4 51.33(17) . . ?
C3 Si1 C13 126.55(18) . . ?
C4 Si1 C13 130.25(15) . . ?
C3 Si1 C1 107.51(17) . . ?
C4 Si1 C1 105.74(18) . . ?
C13 Si1 C1 117.92(17) . . ?
C3 Si1 Si2 44.67(12) . . ?
C4 Si1 Si2 44.92(11) . . ?
C13 Si1 Si2 170.98(13) . . ?
C1 Si1 Si2 70.47(13) . . ?
C2 C1 C5 122.0(4) . . ?
C2 C1 Si1 109.6(3) . . ?
C5 C1 Si1 128.4(3) . . ?
C1 C2 C7 121.6(4) . . ?
C1 C2 Si2 110.0(3) . . ?
C7 C2 Si2 128.4(3) . . ?
C3 Si2 C4 51.51(17) . . ?
C3 Si2 C37 127.10(16) . . ?
C4 Si2 C37 131.31(15) . . ?
C3 Si2 C2 106.87(19) . . ?
C4 Si2 C2 105.79(17) . . ?
C37 Si2 C2 117.17(16) . . ?
C3 Si2 Si1 44.91(12) . . ?
C4 Si2 Si1 45.05(11) . . ?
C37 Si2 Si1 171.92(11) . . ?
C2 Si2 Si1 69.95(13) . . ?
C9 C3 C4 127.0(3) . . ?
C9 C3 Si2 136.0(3) . . ?
C4 C3 Si2 64.51(19) . . ?
C9 C3 Si1 133.6(3) . . ?
C4 C3 Si1 64.5(2) . . ?
Si2 C3 Si1 90.42(18) . . ?
C11 C4 C3 127.0(4) . . ?
C11 C4 Si2 134.1(3) . . ?
C3 C4 Si2 63.99(18) . . ?
C11 C4 Si1 135.9(3) . . ?
C3 C4 Si1 64.18(18) . . ?
Si2 C4 Si1 90.02(15) . . ?
C67 C5 C1 114.3(9) . . ?
C6 C5 C1 122.2(5) . . ?
C8 C7 C2 121.7(5) . . ?
C2 C7 C68 105.8(7) . . ?
C69 C9 C3 110.3(6) . . ?
C10 C9 C3 120.4(4) . . ?
C4 C11 C70 109.6(5) . . ?
C4 C11 C12 113.4(5) . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 Si1 120.3(3) . . ?
C18 C13 Si1 120.4(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 C19 117.0(3) . . ?
C13 C14 C19 122.8(3) . . ?
C16 C15 C14 122.5(3) . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 C26 123.2(3) . . ?
C15 C16 C26 119.5(3) . . ?
C16 C17 C18 122.9(4) . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 C30 116.9(4) . . ?
C13 C18 C30 124.0(3) . . ?
C14 C19 Si4 115.2(2) . . ?
C14 C19 Si3 109.4(2) . . ?
Si4 C19 Si3 117.4(2) . . ?
C22 Si3 C20 108.4(3) . . ?
C22 Si3 C21 108.1(3) . . ?
C20 Si3 C21 107.0(2) . . ?
C22 Si3 C19 109.8(2) . . ?
C20 Si3 C19 109.55(19) . . ?
C21 Si3 C19 113.8(2) . . ?
C73 Si4 C71 114.8(10) . . ?
C73 Si4 C72 113.6(7) . . ?
C71 Si4 C72 105.0(7) . . ?
C73 Si4 C19 103.4(5) . . ?
C71 Si4 C19 112.8(5) . . ?
C23 Si4 C19 115.1(2) . . ?
C72 Si4 C19 107.2(4) . . ?
C23 Si4 C24 108.2(4) . . ?
C19 Si4 C24 111.1(3) . . ?
C23 Si4 C25 105.5(5) . . ?
C19 Si4 C25 113.4(4) . . ?
C24 Si4 C25 102.7(4) . . ?
C29 C26 C16 112.6(3) . . ?
C29 C26 C27 109.3(3) . . ?
C16 C26 C27 109.8(3) . . ?
C29 C26 C28 108.2(3) . . ?
C16 C26 C28 107.8(3) . . ?
C27 C26 C28 109.0(4) . . ?
C18 C30 Si6 117.9(3) . . ?
C18 C30 Si5 110.3(3) . . ?
Si6 C30 Si5 111.2(2) . . ?
C32 Si5 C31 104.5(3) . . ?
C32 Si5 C33 107.5(3) . . ?
C31 Si5 C33 109.2(3) . . ?
C32 Si5 C30 113.9(3) . . ?
C31 Si5 C30 111.6(2) . . ?
C33 Si5 C30 109.9(3) . . ?
C36 Si6 C34 106.3(5) . . ?
C36 Si6 C30 111.8(3) . . ?
C34 Si6 C30 113.7(3) . . ?
C36 Si6 C35 107.4(4) . . ?
C34 Si6 C35 108.1(3) . . ?
C30 Si6 C35 109.2(3) . . ?
C38 C37 C42 117.4(3) . . ?
C38 C37 Si2 120.8(2) . . ?
C42 C37 Si2 119.6(2) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 C74 117.9(11) . . ?
C37 C38 C74 121.6(11) . . ?
C39 C38 C43 116.9(10) . . ?
C37 C38 C43 123.5(10) . . ?
C40 C39 C38 122.9(3) . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C50 122.9(3) . . ?
C39 C40 C50 120.1(3) . . ?
C40 C41 C42 123.0(3) . . ?
C41 C42 C37 119.3(3) . . ?
C41 C42 C54 117.5(3) . . ?
C37 C42 C54 123.1(3) . . ?
C38 C43 Si8 104.7(19) . . ?
C38 C43 Si7 116.9(14) . . ?
Si8 C43 Si7 122.4(15) . . ?
C44 Si7 C46 113.9(7) . . ?
C44 Si7 C43 116.0(10) . . ?
C46 Si7 C43 110.3(10) . . ?
C44 Si7 C45 110.8(7) . . ?
C46 Si7 C45 100.0(6) . . ?
C43 Si7 C45 104.1(9) . . ?
C43 Si8 C47 114.3(10) . . ?
C43 Si8 C49 110.1(9) . . ?
C47 Si8 C49 103.1(8) . . ?
C43 Si8 C48 112.5(11) . . ?
C47 Si8 C48 113.1(6) . . ?
C49 Si8 C48 102.7(8) . . ?
C40 C50 C53 109.2(3) . . ?
C40 C50 C52 109.9(3) . . ?
C53 C50 C52 109.3(4) . . ?
C40 C50 C51 112.2(3) . . ?
C53 C50 C51 107.9(4) . . ?
C52 C50 C51 108.3(4) . . ?
C42 C54 Si14 112.9(4) . . ?
C42 C54 Si9 116.5(3) . . ?
C42 C54 Si13 113.5(4) . . ?
Si14 C54 Si13 114.7(3) . . ?
C42 C54 Si10 108.4(3) . . ?
Si9 C54 Si10 113.9(3) . . ?
C57 Si9 C56 122.2(8) . . ?
C57 Si9 C54 121.1(5) . . ?
C56 Si9 C54 108.2(6) . . ?
C57 Si9 C55 93.7(9) . . ?
C56 Si9 C55 103.2(8) . . ?
C54 Si9 C55 103.0(5) . . ?
C58 Si10 C59 103.8(7) . . ?
C58 Si10 C60 103.7(6) . . ?
C59 Si10 C60 114.7(7) . . ?
C58 Si10 C54 111.2(5) . . ?
C59 Si10 C54 110.6(7) . . ?
C60 Si10 C54 112.3(3) . . ?
C63 C62 C61 111.7(9) . . ?
C64 C63 C62 118.8(9) . . ?
C63 C64 C65 118.8(11) . . ?
C64 C65 C66 114.3(10) . . ?
C38 C74 Si11 115.8(19) . . ?
C38 C74 Si12 113(2) . . ?
Si11 C74 Si12 106.5(14) . . ?
C75 Si11 C77 106.8(8) . . ?
C75 Si11 C74 111.5(10) . . ?
C77 Si11 C74 121.9(11) . . ?
C75 Si11 C76 114.1(8) . . ?
C77 Si11 C76 92.5(8) . . ?
C74 Si11 C76 108.8(10) . . ?
C78 Si12 C79 97.7(12) . . ?
C78 Si12 C80 113.4(9) . . ?
C79 Si12 C80 110.0(8) . . ?
C78 Si12 C74 112.6(13) . . ?
C79 Si12 C74 104.7(11) . . ?
C80 Si12 C74 116.4(9) . . ?
C81 Si13 C83 107.5(9) . . ?
C81 Si13 C54 116.4(5) . . ?
C83 Si13 C54 109.6(6) . . ?
C81 Si13 C82 108.9(9) . . ?
C83 Si13 C82 109.8(8) . . ?
C54 Si13 C82 104.5(7) . . ?
C54 Si14 C86 116.8(9) . . ?
C54 Si14 C84 111.1(7) . . ?
C86 Si14 C84 97.9(8) . . ?
C54 Si14 C85 109.2(7) . . ?
C86 Si14 C85 109.7(11) . . ?
C84 Si14 C85 111.7(9) . . ?

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
C3 Si1 C1 C2 -24.2(4) . . . . ?
C4 Si1 C1 C2 29.5(4) . . . . ?
C13 Si1 C1 C2 -175.1(3) . . . . ?
Si2 Si1 C1 C2 1.2(3) . . . . ?
C3 Si1 C1 C5 156.5(5) . . . . ?
C4 Si1 C1 C5 -149.7(5) . . . . ?
C13 Si1 C1 C5 5.6(6) . . . . ?
Si2 Si1 C1 C5 -178.0(5) . . . . ?
C5 C1 C2 C7 -2.1(8) . . . . ?
Si1 C1 C2 C7 178.6(5) . . . . ?
C5 C1 C2 Si2 177.6(4) . . . . ?
Si1 C1 C2 Si2 -1.7(4) . . . . ?
C1 C2 Si2 C3 27.3(4) . . . . ?
C7 C2 Si2 C3 -153.1(5) . . . . ?
C1 C2 Si2 C4 -26.6(4) . . . . ?
C7 C2 Si2 C4 153.1(5) . . . . ?
C1 C2 Si2 C37 177.1(3) . . . . ?
C7 C2 Si2 C37 -3.3(6) . . . . ?
C1 C2 Si2 Si1 1.2(3) . . . . ?
C7 C2 Si2 Si1 -179.1(6) . . . . ?
C4 Si2 C3 C9 -117.7(5) . . . . ?
C37 Si2 C3 C9 -0.6(5) . . . . ?
C2 Si2 C3 C9 145.2(4) . . . . ?
Si1 Si2 C3 C9 -179.0(5) . . . . ?
C37 Si2 C3 C4 117.1(2) . . . . ?
C2 Si2 C3 C4 -97.0(2) . . . . ?
Si1 Si2 C3 C4 -61.27(19) . . . . ?
C4 Si2 C3 Si1 61.27(19) . . . . ?
C37 Si2 C3 Si1 178.40(14) . . . . ?
C2 Si2 C3 Si1 -35.7(2) . . . . ?
C4 Si1 C3 C9 117.8(4) . . . . ?
C13 Si1 C3 C9 1.9(5) . . . . ?
C1 Si1 C3 C9 -145.8(4) . . . . ?
Si2 Si1 C3 C9 179.0(5) . . . . ?
C13 Si1 C3 C4 -115.9(2) . . . . ?
C1 Si1 C3 C4 96.4(2) . . . . ?
Si2 Si1 C3 C4 61.29(18) . . . . ?
C4 Si1 C3 Si2 -61.29(18) . . . . ?
C13 Si1 C3 Si2 -177.19(15) . . . . ?
C1 Si1 C3 Si2 35.1(2) . . . . ?
C9 C3 C4 C11 2.6(6) . . . . ?
Si2 C3 C4 C11 -127.0(4) . . . . ?
Si1 C3 C4 C11 129.3(4) . . . . ?
C9 C3 C4 Si2 129.7(4) . . . . ?
Si1 C3 C4 Si2 -103.68(15) . . . . ?
C9 C3 C4 Si1 -126.7(4) . . . . ?
Si2 C3 C4 Si1 103.68(15) . . . . ?
C3 Si2 C4 C11 117.3(5) . . . . ?
C37 Si2 C4 C11 8.2(6) . . . . ?
C2 Si2 C4 C11 -143.5(5) . . . . ?
Si1 Si2 C4 C11 178.3(6) . . . . ?
C37 Si2 C4 C3 -109.1(2) . . . . ?
C2 Si2 C4 C3 99.2(2) . . . . ?
Si1 Si2 C4 C3 61.00(18) . . . . ?
C3 Si2 C4 Si1 -61.00(18) . . . . ?
C37 Si2 C4 Si1 -170.10(15) . . . . ?
C2 Si2 C4 Si1 38.2(2) . . . . ?
C3 Si1 C4 C11 -117.4(5) . . . . ?
C13 Si1 C4 C11 -8.6(6) . . . . ?
C1 Si1 C4 C11 142.5(5) . . . . ?
Si2 Si1 C4 C11 -178.3(6) . . . . ?
C13 Si1 C4 C3 108.8(3) . . . . ?
C1 Si1 C4 C3 -100.1(2) . . . . ?
Si2 Si1 C4 C3 -60.83(18) . . . . ?
C3 Si1 C4 Si2 60.83(18) . . . . ?
C13 Si1 C4 Si2 169.62(19) . . . . ?
C1 Si1 C4 Si2 -39.2(2) . . . . ?
C2 C1 C5 C67 -73.1(9) . . . . ?
Si1 C1 C5 C67 106.1(9) . . . . ?
C2 C1 C5 C6 -176.5(7) . . . . ?
Si1 C1 C5 C6 2.7(10) . . . . ?
C1 C2 C7 C8 -171.9(8) . . . . ?
Si2 C2 C7 C8 8.5(11) . . . . ?
C1 C2 C7 C68 82.8(8) . . . . ?
Si2 C2 C7 C68 -96.8(7) . . . . ?
C4 C3 C9 C69 -38.9(8) . . . . ?
Si2 C3 C9 C69 51.3(8) . . . . ?
Si1 C3 C9 C69 -127.3(7) . . . . ?
C4 C3 C9 C10 50.4(6) . . . . ?
Si2 C3 C9 C10 140.6(4) . . . . ?
Si1 C3 C9 C10 -38.0(6) . . . . ?
C3 C4 C11 C70 49.9(7) . . . . ?
Si2 C4 C11 C70 -38.0(7) . . . . ?
Si1 C4 C11 C70 139.5(6) . . . . ?
C3 C4 C11 C12 175.5(4) . . . . ?
Si2 C4 C11 C12 87.5(5) . . . . ?
Si1 C4 C11 C12 -94.9(5) . . . . ?
C3 Si1 C13 C14 126.3(3) . . . . ?
C4 Si1 C13 C14 59.4(4) . . . . ?
C1 Si1 C13 C14 -88.9(3) . . . . ?
C3 Si1 C13 C18 -66.2(3) . . . . ?
C4 Si1 C13 C18 -133.2(3) . . . . ?
C1 Si1 C13 C18 78.5(4) . . . . ?
C18 C13 C14 C15 -7.0(5) . . . . ?
Si1 C13 C14 C15 160.7(3) . . . . ?
C18 C13 C14 C19 168.2(3) . . . . ?
Si1 C13 C14 C19 -24.1(5) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
C19 C14 C15 C16 -173.4(3) . . . . ?
C14 C15 C16 C17 2.7(5) . . . . ?
C14 C15 C16 C26 178.0(3) . . . . ?
C15 C16 C17 C18 -2.6(6) . . . . ?
C26 C16 C17 C18 -177.7(4) . . . . ?
C16 C17 C18 C13 -2.3(6) . . . . ?
C16 C17 C18 C30 172.2(4) . . . . ?
C14 C13 C18 C17 7.0(5) . . . . ?
Si1 C13 C18 C17 -160.6(3) . . . . ?
C14 C13 C18 C30 -167.1(4) . . . . ?
Si1 C13 C18 C30 25.3(5) . . . . ?
C15 C14 C19 Si4 -71.4(4) . . . . ?
C13 C14 C19 Si4 113.3(3) . . . . ?
C15 C14 C19 Si3 63.5(4) . . . . ?
C13 C14 C19 Si3 -111.9(3) . . . . ?
C14 C19 Si4 C73 -113.7(8) . . . . ?
Si3 C19 Si4 C73 115.2(8) . . . . ?
C14 C19 Si4 C71 121.7(9) . . . . ?
Si3 C19 Si4 C71 -9.4(9) . . . . ?
C14 C19 Si4 C23 42.1(5) . . . . ?
Si3 C19 Si4 C23 -89.0(4) . . . . ?
C14 C19 Si4 C72 6.6(6) . . . . ?
Si3 C19 Si4 C72 -124.5(6) . . . . ?
C14 C19 Si4 C24 -81.3(4) . . . . ?
Si3 C19 Si4 C24 147.6(4) . . . . ?
C14 C19 Si4 C25 163.7(4) . . . . ?
Si3 C19 Si4 C25 32.5(4) . . . . ?
C17 C16 C26 C29 -10.0(5) . . . . ?
C15 C16 C26 C29 175.1(4) . . . . ?
C17 C16 C26 C27 -132.1(4) . . . . ?
C15 C16 C26 C27 53.0(5) . . . . ?
C17 C16 C26 C28 109.3(4) . . . . ?
C15 C16 C26 C28 -65.6(4) . . . . ?
C17 C18 C30 Si6 67.1(5) . . . . ?
C13 C18 C30 Si6 -118.7(4) . . . . ?
C17 C18 C30 Si5 -62.2(4) . . . . ?
C13 C18 C30 Si5 112.0(4) . . . . ?
C18 C30 Si6 C36 64.6(5) . . . . ?
Si5 C30 Si6 C36 -166.5(4) . . . . ?
C18 C30 Si6 C34 -55.8(5) . . . . ?
Si5 C30 Si6 C34 73.1(4) . . . . ?
C18 C30 Si6 C35 -176.6(3) . . . . ?
Si5 C30 Si6 C35 -47.8(3) . . . . ?
C3 Si2 C37 C38 -139.0(3) . . . . ?
C4 Si2 C37 C38 -71.0(3) . . . . ?
C2 Si2 C37 C38 78.1(3) . . . . ?
C3 Si2 C37 C42 58.1(3) . . . . ?
C4 Si2 C37 C42 126.2(3) . . . . ?
C2 Si2 C37 C42 -84.7(3) . . . . ?
C42 C37 C38 C39 8.1(5) . . . . ?
Si2 C37 C38 C39 -155.1(3) . . . . ?
C42 C37 C38 C74 -161.2(19) . . . . ?
Si2 C37 C38 C74 35.5(19) . . . . ?
C42 C37 C38 C43 -172.4(14) . . . . ?
Si2 C37 C38 C43 24.4(14) . . . . ?
C37 C38 C39 C40 -1.1(5) . . . . ?
C74 C38 C39 C40 168.6(18) . . . . ?
C43 C38 C39 C40 179.3(13) . . . . ?
C38 C39 C40 C41 -5.7(5) . . . . ?
C38 C39 C40 C50 175.1(3) . . . . ?
C39 C40 C41 C42 5.5(5) . . . . ?
C50 C40 C41 C42 -175.4(3) . . . . ?
C40 C41 C42 C37 1.5(5) . . . . ?
C40 C41 C42 C54 -175.5(3) . . . . ?
C38 C37 C42 C41 -8.3(5) . . . . ?
Si2 C37 C42 C41 155.1(3) . . . . ?
C38 C37 C42 C54 168.6(3) . . . . ?
Si2 C37 C42 C54 -28.0(4) . . . . ?
C39 C38 C43 Si8 -69.0(14) . . . . ?
C37 C38 C43 Si8 111.4(12) . . . . ?
C39 C38 C43 Si7 69.9(19) . . . . ?
C37 C38 C43 Si7 -109.6(14) . . . . ?
C38 C43 Si7 C44 77.5(18) . . . . ?
Si8 C43 Si7 C44 -151.3(13) . . . . ?
C38 C43 Si7 C46 -54.0(19) . . . . ?
Si8 C43 Si7 C46 77.3(16) . . . . ?
C38 C43 Si7 C45 -160.4(15) . . . . ?
Si8 C43 Si7 C45 -29.2(18) . . . . ?
C38 C43 Si8 C47 -25.7(16) . . . . ?
Si7 C43 Si8 C47 -161.8(12) . . . . ?
C38 C43 Si8 C49 89.7(14) . . . . ?
Si7 C43 Si8 C49 -46.4(18) . . . . ?
C38 C43 Si8 C48 -156.5(11) . . . . ?
Si7 C43 Si8 C48 67.5(18) . . . . ?
C41 C40 C50 C53 123.6(4) . . . . ?
C39 C40 C50 C53 -57.3(5) . . . . ?
C41 C40 C50 C52 -116.5(4) . . . . ?
C39 C40 C50 C52 62.6(5) . . . . ?
C41 C40 C50 C51 4.0(5) . . . . ?
C39 C40 C50 C51 -176.9(3) . . . . ?
C41 C42 C54 Si14 56.8(4) . . . . ?
C37 C42 C54 Si14 -120.1(4) . . . . ?
C41 C42 C54 Si9 -60.5(4) . . . . ?
C37 C42 C54 Si9 122.6(3) . . . . ?
C41 C42 C54 Si13 -76.0(4) . . . . ?
C37 C42 C54 Si13 107.1(4) . . . . ?
C41 C42 C54 Si10 69.6(4) . . . . ?
C37 C42 C54 Si10 -107.3(3) . . . . ?
C42 C54 Si9 C57 66.5(10) . . . . ?
Si10 C54 Si9 C57 -60.9(10) . . . . ?
C42 C54 Si9 C56 -144.9(7) . . . . ?
Si10 C54 Si9 C56 87.7(8) . . . . ?
C42 C54 Si9 C55 -36.1(6) . . . . ?
Si10 C54 Si9 C55 -163.4(5) . . . . ?
C61 C62 C63 C64 -171.8(13) . . . . ?
C62 C63 C64 C65 -124(2) . . . . ?
C63 C64 C65 C66 -140(2) . . . . ?
C39 C38 C74 Si11 56(2) . . . . ?
C37 C38 C74 Si11 -134.6(11) . . . . ?
C39 C38 C74 Si12 -67.6(19) . . . . ?
C37 C38 C74 Si12 101.9(14) . . . . ?
C42 C54 Si14 C86 -87.7(8) . . . . ?
Si13 C54 Si14 C86 44.5(9) . . . . ?
C42 C54 Si14 C84 161.2(7) . . . . ?
Si13 C54 Si14 C84 -66.6(8) . . . . ?
C42 C54 Si14 C85 37.5(8) . . . . ?
Si13 C54 Si14 C85 169.6(8) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_compound6
_audit_block_doi                 10.5517/ccdc.csd.cc21yfjz
_database_code_depnum_ccdc_archive 'CCDC 1905121'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2019-04-27 deposited with the CCDC.	2019-05-17 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         'C62 H108 Si10, 0.5(C6H14)'
_chemical_formula_sum            'C65 H115 Si10'
_chemical_formula_weight         1177.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.9911(3)
_cell_length_b                   38.3496(6)
_cell_length_c                   14.8258(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.937(2)
_cell_angle_gamma                90
_cell_volume                     7368.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    92849
_cell_measurement_theta_min      1.476
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             2580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            92849
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14413
_reflns_number_gt                11199
_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       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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)+(0.0415P)²+4.9802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14413
_refine_ls_number_parameters     763
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.37558(4) 0.63551(2) 0.37735(4) 0.01278(12) Uani 1 1 d . . . . .
H1 H 0.4323(17) 0.6632(6) 0.4185(15) 0.021(6) Uiso 1 1 d . . . . .
Si2 Si 0.44933(4) 0.62277(2) 0.23891(4) 0.01104(12) Uani 1 1 d . . . . .
C1 C 0.31653(15) 0.64026(5) 0.20403(13) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.28432(16) 0.65370(5) 0.28248(13) 0.0133(4) Uani 1 1 d . . . . .
C3 C 0.27018(17) 0.64600(5) 0.11054(14) 0.0167(5) Uani 1 1 d . . . . .
C4 C 0.3148(2) 0.66972(6) 0.05423(15) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.3742 0.6824 0.0761 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2739(2) 0.67516(7) -0.03356(16) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.3039 0.6920 -0.0709 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1898(2) 0.65619(7) -0.06628(16) 0.0366(7) Uani 1 1 d . . . . .
H4 H 0.1622 0.6598 -0.1265 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1454(2) 0.63201(7) -0.01282(17) 0.0336(6) Uani 1 1 d . . . . .
H5 H 0.0879 0.6188 -0.0364 0.040 Uiso 1 1 calc R U . . .
C8 C 0.18493(18) 0.62694(6) 0.07644(15) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.1536 0.6105 0.1138 0.029 Uiso 1 1 calc R U . . .
C9 C 0.20675(16) 0.68136(5) 0.29413(14) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.14441(18) 0.69660(6) 0.22396(16) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.1478 0.6882 0.1639 0.030 Uiso 1 1 calc R U . . .
C11 C 0.07800(19) 0.72365(6) 0.24071(17) 0.0302(6) Uani 1 1 d . . . . .
H8 H 0.0363 0.7335 0.1921 0.036 Uiso 1 1 calc R U . . .
C12 C 0.07143(19) 0.73655(6) 0.32715(18) 0.0304(6) Uani 1 1 d . . . . .
H9 H 0.0257 0.7552 0.3380 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1319(2) 0.72207(7) 0.39730(17) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.1283 0.7308 0.4569 0.041 Uiso 1 1 calc R U . . .
C14 C 0.19820(19) 0.69474(6) 0.38113(16) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.2388 0.6849 0.4304 0.033 Uiso 1 1 calc R U . . .
C15 C 0.31885(16) 0.61094(5) 0.47436(13) 0.0118(4) Uani 1 1 d . . . . .
C16 C 0.21827(16) 0.59594(5) 0.46776(13) 0.0130(4) Uani 1 1 d . . . . .
C17 C 0.17670(16) 0.58282(5) 0.54500(13) 0.0151(4) Uani 1 1 d . . . . .
H12 H 0.1093 0.5731 0.5391 0.018 Uiso 1 1 calc R U . . .
C18 C 0.22837(16) 0.58320(5) 0.63022(13) 0.0145(4) Uani 1 1 d . . . . .
C19 C 0.32736(16) 0.59689(5) 0.63567(13) 0.0136(4) Uani 1 1 d . . . . .
H13 H 0.3651 0.5972 0.6929 0.016 Uiso 1 1 calc R U . . .
C20 C 0.37446(15) 0.61040(5) 0.56060(13) 0.0115(4) Uani 1 1 d . . . . .
C21 C 0.15098(16) 0.59148(5) 0.38064(13) 0.0150(4) Uani 1 1 d . . . . .
H14 H 0.1815 0.6069 0.3351 0.018 Uiso 1 1 calc R U . . .
Si3 Si 0.01185(5) 0.60658(2) 0.38706(4) 0.01946(14) Uani 1 1 d . . . . .
C22 C -0.00006(19) 0.64221(6) 0.47194(18) 0.0320(6) Uani 1 1 d . . . . .
H15 H 0.0465 0.6614 0.4588 0.048 Uiso 1 1 calc R U . . .
H16 H 0.0185 0.6332 0.5327 0.048 Uiso 1 1 calc R U . . .
H17 H -0.0713 0.6507 0.4688 0.048 Uiso 1 1 calc R U . . .
C23 C -0.07717(18) 0.57079(6) 0.41900(16) 0.0277(5) Uani 1 1 d . . . . .
H18 H -0.1476 0.5799 0.4194 0.042 Uiso 1 1 calc R U . . .
H19 H -0.0549 0.5620 0.4793 0.042 Uiso 1 1 calc R U . . .
H20 H -0.0754 0.5518 0.3750 0.042 Uiso 1 1 calc R U . . .
C24 C -0.03576(19) 0.62327(7) 0.27338(17) 0.0324(6) Uani 1 1 d . . . . .
H21 H -0.1081 0.6303 0.2748 0.049 Uiso 1 1 calc R U . . .
H22 H -0.0299 0.6049 0.2282 0.049 Uiso 1 1 calc R U . . .
H23 H 0.0058 0.6434 0.2575 0.049 Uiso 1 1 calc R U . . .
Si4 Si 0.16700(5) 0.54530(2) 0.33917(4) 0.01912(14) Uani 1 1 d . . . . .
C25 C 0.1312(2) 0.51087(6) 0.42106(16) 0.0291(6) Uani 1 1 d . . . . .
H24 H 0.1397 0.4878 0.3942 0.044 Uiso 1 1 calc R U . . .
H25 H 0.0591 0.5140 0.4350 0.044 Uiso 1 1 calc R U . . .
H26 H 0.1760 0.5128 0.4768 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0895(2) 0.53836(7) 0.22948(15) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.1099 0.5555 0.1851 0.045 Uiso 1 1 calc R U . . .
H28 H 0.0160 0.5411 0.2388 0.045 Uiso 1 1 calc R U . . .
H29 H 0.1021 0.5148 0.2071 0.045 Uiso 1 1 calc R U . . .
C27 C 0.30628(18) 0.53836(6) 0.32164(16) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.3468 0.5407 0.3795 0.039 Uiso 1 1 calc R U . . .
H31 H 0.3292 0.5558 0.2790 0.039 Uiso 1 1 calc R U . . .
H32 H 0.3160 0.5149 0.2972 0.039 Uiso 1 1 calc R U . . .
C28 C 0.48476(16) 0.62305(5) 0.57906(13) 0.0132(4) Uani 1 1 d . . . . .
H33 H 0.5078 0.6301 0.5187 0.016 Uiso 1 1 calc R U . . .
Si5 Si 0.49110(5) 0.66456(2) 0.65000(4) 0.01573(13) Uani 1 1 d . . . . .
C29 C 0.40453(19) 0.69822(6) 0.59497(16) 0.0251(5) Uani 1 1 d . . . . .
H34 H 0.4031 0.7188 0.6341 0.038 Uiso 1 1 calc R U . . .
H35 H 0.3346 0.6887 0.5851 0.038 Uiso 1 1 calc R U . . .
H36 H 0.4303 0.7049 0.5368 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4448(2) 0.65941(6) 0.76589(15) 0.0296(6) Uani 1 1 d . . . . .
H37 H 0.4560 0.6812 0.7996 0.044 Uiso 1 1 calc R U . . .
H38 H 0.4832 0.6405 0.7976 0.044 Uiso 1 1 calc R U . . .
H39 H 0.3711 0.6538 0.7612 0.044 Uiso 1 1 calc R U . . .
C31 C 0.62682(18) 0.68067(6) 0.66170(17) 0.0286(6) Uani 1 1 d . . . . .
H40 H 0.6546 0.6817 0.6019 0.043 Uiso 1 1 calc R U . . .
H41 H 0.6688 0.6648 0.7007 0.043 Uiso 1 1 calc R U . . .
H42 H 0.6284 0.7040 0.6886 0.043 Uiso 1 1 calc R U . . .
Si6 Si 0.57450(5) 0.58576(2) 0.61840(4) 0.01668(13) Uani 1 1 d . . . . .
C32 C 0.5799(2) 0.57643(7) 0.74290(15) 0.0286(6) Uani 1 1 d . . . . .
H43 H 0.5107 0.5705 0.7606 0.043 Uiso 1 1 calc R U . . .
H44 H 0.6053 0.5971 0.7764 0.043 Uiso 1 1 calc R U . . .
H45 H 0.6266 0.5568 0.7567 0.043 Uiso 1 1 calc R U . . .
C33 C 0.52930(19) 0.54505(6) 0.55868(16) 0.0256(5) Uani 1 1 d . . . . .
H46 H 0.5816 0.5268 0.5687 0.038 Uiso 1 1 calc R U . . .
H47 H 0.5182 0.5497 0.4938 0.038 Uiso 1 1 calc R U . . .
H48 H 0.4645 0.5373 0.5823 0.038 Uiso 1 1 calc R U . . .
C34 C 0.70955(17) 0.59657(6) 0.59158(16) 0.0245(5) Uani 1 1 d . . . . .
H49 H 0.7503 0.5751 0.5903 0.037 Uiso 1 1 calc R U . . .
H50 H 0.7406 0.6123 0.6380 0.037 Uiso 1 1 calc R U . . .
H51 H 0.7085 0.6080 0.5324 0.037 Uiso 1 1 calc R U . . .
C35 C 0.17423(17) 0.56948(6) 0.71176(14) 0.0181(5) Uani 1 1 d . . . . .
C36 C 0.24495(18) 0.56976(6) 0.79872(14) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.2074 0.5606 0.8487 0.038 Uiso 1 1 calc R U . . .
H53 H 0.2671 0.5937 0.8125 0.038 Uiso 1 1 calc R U . . .
H54 H 0.3056 0.5552 0.7906 0.038 Uiso 1 1 calc R U . . .
C37 C 0.08026(19) 0.59272(7) 0.72552(15) 0.0287(6) Uani 1 1 d . . . . .
H55 H 0.0319 0.5914 0.6719 0.043 Uiso 1 1 calc R U . . .
H56 H 0.1030 0.6169 0.7349 0.043 Uiso 1 1 calc R U . . .
H57 H 0.0459 0.5847 0.7786 0.043 Uiso 1 1 calc R U . . .
C38 C 0.13788(19) 0.53183(6) 0.69364(15) 0.0264(5) Uani 1 1 d . . . . .
H58 H 0.1046 0.5230 0.7464 0.040 Uiso 1 1 calc R U . . .
H59 H 0.1974 0.5171 0.6823 0.040 Uiso 1 1 calc R U . . .
H60 H 0.0885 0.5314 0.6406 0.040 Uiso 1 1 calc R U . . .
C39 C 0.55134(15) 0.65229(5) 0.19973(13) 0.0122(4) Uani 1 1 d . . . . .
C40 C 0.59018(15) 0.62509(5) 0.14835(13) 0.0119(4) Uani 1 1 d . . . . .
C41 C 0.66667(16) 0.63120(5) 0.08915(13) 0.0151(4) Uani 1 1 d . . . . .
H61 H 0.6923 0.6126 0.0546 0.018 Uiso 1 1 calc R U . . .
C42 C 0.70535(16) 0.66496(5) 0.08102(13) 0.0143(4) Uani 1 1 d . . . . .
C43 C 0.66705(16) 0.69160(5) 0.13371(14) 0.0162(4) Uani 1 1 d . . . . .
H62 H 0.6944 0.7144 0.1284 0.019 Uiso 1 1 calc R U . . .
C44 C 0.59010(16) 0.68617(5) 0.19406(13) 0.0143(4) Uani 1 1 d . . . . .
C45 C 0.53020(16) 0.59138(5) 0.16801(13) 0.0125(4) Uani 1 1 d . . . . .
Si7 Si 0.47255(5) 0.57006(2) 0.06049(4) 0.01529(13) Uani 1 1 d . . . . .
C46 C 0.35306(17) 0.54488(6) 0.08098(15) 0.0220(5) Uani 1 1 d . . . . .
H63 H 0.3037 0.5602 0.1086 0.033 Uiso 1 1 calc R U . . .
H64 H 0.3707 0.5253 0.1216 0.033 Uiso 1 1 calc R U . . .
H65 H 0.3222 0.5360 0.0234 0.033 Uiso 1 1 calc R U . . .
C47 C 0.56826(18) 0.54056(6) 0.00969(15) 0.0228(5) Uani 1 1 d . . . . .
H66 H 0.5368 0.5302 -0.0460 0.034 Uiso 1 1 calc R U . . .
H67 H 0.5887 0.5220 0.0528 0.034 Uiso 1 1 calc R U . . .
H68 H 0.6292 0.5541 -0.0042 0.034 Uiso 1 1 calc R U . . .
C48 C 0.43992(19) 0.60260(6) -0.03034(14) 0.0249(5) Uani 1 1 d . . . . .
H69 H 0.4421 0.5914 -0.0895 0.037 Uiso 1 1 calc R U . . .
H70 H 0.4900 0.6217 -0.0256 0.037 Uiso 1 1 calc R U . . .
H71 H 0.3705 0.6118 -0.0236 0.037 Uiso 1 1 calc R U . . .
Si8 Si 0.61758(5) 0.56092(2) 0.23934(4) 0.01501(13) Uani 1 1 d . . . . .
C49 C 0.56101(18) 0.51633(6) 0.25097(18) 0.0279(6) Uani 1 1 d . . . . .
H72 H 0.6093 0.5017 0.2878 0.042 Uiso 1 1 calc R U . . .
H73 H 0.5483 0.5059 0.1910 0.042 Uiso 1 1 calc R U . . .
H74 H 0.4958 0.5181 0.2802 0.042 Uiso 1 1 calc R U . . .
C50 C 0.74710(17) 0.55598(6) 0.19246(15) 0.0209(5) Uani 1 1 d . . . . .
H75 H 0.7779 0.5791 0.1851 0.031 Uiso 1 1 calc R U . . .
H76 H 0.7391 0.5443 0.1336 0.031 Uiso 1 1 calc R U . . .
H77 H 0.7921 0.5420 0.2341 0.031 Uiso 1 1 calc R U . . .
C51 C 0.64112(19) 0.57932(7) 0.35507(15) 0.0281(6) Uani 1 1 d . . . . .
H78 H 0.5749 0.5836 0.3810 0.042 Uiso 1 1 calc R U . . .
H79 H 0.6792 0.6013 0.3519 0.042 Uiso 1 1 calc R U . . .
H80 H 0.6816 0.5627 0.3932 0.042 Uiso 1 1 calc R U . . .
C52 C 0.55591(17) 0.71564(5) 0.25350(14) 0.0171(5) Uani 1 1 d . . . . .
H81 H 0.4936 0.7064 0.2816 0.021 Uiso 1 1 calc R U . . .
Si9 Si 0.51035(5) 0.75746(2) 0.19416(4) 0.02293(15) Uani 1 1 d . . . . .
C53 C 0.6160(2) 0.79012(6) 0.18148(18) 0.0386(7) Uani 1 1 d . . . . .
H82 H 0.5879 0.8105 0.1485 0.058 Uiso 1 1 calc R U . . .
H83 H 0.6704 0.7796 0.1479 0.058 Uiso 1 1 calc R U . . .
H84 H 0.6448 0.7973 0.2414 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4105(3) 0.77765(8) 0.2616(2) 0.0534(9) Uani 1 1 d . . . . .
H85 H 0.3818 0.7982 0.2297 0.080 Uiso 1 1 calc R U . . .
H86 H 0.4419 0.7846 0.3208 0.080 Uiso 1 1 calc R U . . .
H87 H 0.3553 0.7608 0.2696 0.080 Uiso 1 1 calc R U . . .
C55 C 0.4497(2) 0.74975(6) 0.07776(17) 0.0308(6) Uani 1 1 d . . . . .
H88 H 0.3803 0.7401 0.0819 0.046 Uiso 1 1 calc R U . . .
H89 H 0.4918 0.7332 0.0459 0.046 Uiso 1 1 calc R U . . .
H90 H 0.4453 0.7718 0.0445 0.046 Uiso 1 1 calc R U . . .
Si10 Si 0.65729(5) 0.72074(2) 0.35142(4) 0.01964(14) Uani 1 1 d . . . . .
C56 C 0.6065(2) 0.74952(6) 0.43999(16) 0.0302(6) Uani 1 1 d . . . . .
H91 H 0.6556 0.7499 0.4932 0.045 Uiso 1 1 calc R U . . .
H92 H 0.5400 0.7405 0.4571 0.045 Uiso 1 1 calc R U . . .
H93 H 0.5973 0.7732 0.4161 0.045 Uiso 1 1 calc R U . . .
C57 C 0.68654(19) 0.67675(6) 0.40132(16) 0.0272(5) Uani 1 1 d . . . . .
H94 H 0.7149 0.6617 0.3557 0.041 Uiso 1 1 calc R U . . .
H95 H 0.6230 0.6664 0.4213 0.041 Uiso 1 1 calc R U . . .
H96 H 0.7370 0.6791 0.4532 0.041 Uiso 1 1 calc R U . . .
C58 C 0.78377(19) 0.73775(7) 0.31717(16) 0.0298(6) Uani 1 1 d . . . . .
H97 H 0.7741 0.7611 0.2914 0.045 Uiso 1 1 calc R U . . .
H98 H 0.8106 0.7222 0.2719 0.045 Uiso 1 1 calc R U . . .
H99 H 0.8330 0.7388 0.3703 0.045 Uiso 1 1 calc R U . . .
C59 C 0.78599(17) 0.67256(6) 0.01222(14) 0.0185(5) Uani 1 1 d . . . . .
C60 C 0.7347(3) 0.66772(10) -0.08257(19) 0.0348(10) Uani 0.816(5) 1 d . . P A 1
H100 H 0.6767 0.6840 -0.0917 0.052 Uiso 0.816(5) 1 calc R U P A 1
H101 H 0.7850 0.6723 -0.1274 0.052 Uiso 0.816(5) 1 calc R U P A 1
H102 H 0.7094 0.6437 -0.0895 0.052 Uiso 0.816(5) 1 calc R U P A 1
C61 C 0.8767(3) 0.64720(9) 0.0268(3) 0.0381(10) Uani 0.816(5) 1 d . . P A 1
H103 H 0.9095 0.6504 0.0877 0.057 Uiso 0.816(5) 1 calc R U P A 1
H104 H 0.8515 0.6232 0.0199 0.057 Uiso 0.816(5) 1 calc R U P A 1
H105 H 0.9271 0.6518 -0.0180 0.057 Uiso 0.816(5) 1 calc R U P A 1
C62 C 0.8305(3) 0.70949(9) 0.0209(2) 0.0327(9) Uani 0.816(5) 1 d . . P A 1
H106 H 0.8636 0.7127 0.0818 0.049 Uiso 0.816(5) 1 calc R U P A 1
H107 H 0.8816 0.7128 -0.0239 0.049 Uiso 0.816(5) 1 calc R U P A 1
H108 H 0.7748 0.7265 0.0105 0.049 Uiso 0.816(5) 1 calc R U P A 1
C63 C 0.0518(5) 0.49196(12) 0.0071(3) 0.0662(17) Uani 0.760(6) 1 d D U P B 1
H125 H 0.1008 0.5091 0.0358 0.079 Uiso 0.760(6) 1 calc R U P B 1
H126 H 0.0771 0.4852 -0.0519 0.079 Uiso 0.760(6) 1 calc R U P B 1
C64 C 0.0468(4) 0.45974(13) 0.0675(3) 0.0687(15) Uani 0.760(6) 1 d D U P B 1
H127 H 0.0130 0.4659 0.1232 0.082 Uiso 0.760(6) 1 calc R U P B 1
H128 H 0.0050 0.4414 0.0354 0.082 Uiso 0.760(6) 1 calc R U P B 1
C65 C 0.1516(5) 0.4463(2) 0.0918(5) 0.078(2) Uani 0.760(6) 1 d D U P B 1
H129 H 0.1472 0.4257 0.1304 0.117 Uiso 0.760(6) 1 calc R U P B 1
H130 H 0.1847 0.4399 0.0366 0.117 Uiso 0.760(6) 1 calc R U P B 1
H131 H 0.1926 0.4643 0.1243 0.117 Uiso 0.760(6) 1 calc R U P B 1
C66 C 0.8788(12) 0.6908(4) 0.0586(11) 0.035(4) Uani 0.184(5) 1 d . . P A 2
H116 H 0.8560 0.7118 0.0894 0.052 Uiso 0.184(5) 1 calc R U P A 2
H117 H 0.9133 0.6750 0.1031 0.052 Uiso 0.184(5) 1 calc R U P A 2
H118 H 0.9269 0.6974 0.0135 0.052 Uiso 0.184(5) 1 calc R U P A 2
C67 C 0.8226(12) 0.6400(4) -0.0353(11) 0.035(4) Uani 0.184(5) 1 d . U P A 2
H119 H 0.7632 0.6280 -0.0656 0.053 Uiso 0.184(5) 1 calc R U P A 2
H120 H 0.8709 0.6467 -0.0803 0.053 Uiso 0.184(5) 1 calc R U P A 2
H121 H 0.8573 0.6243 0.0093 0.053 Uiso 0.184(5) 1 calc R U P A 2
C68 C 0.7289(13) 0.6968(5) -0.0603(11) 0.051(5) Uani 0.184(5) 1 d . U P A 2
H122 H 0.6694 0.6845 -0.0892 0.076 Uiso 0.184(5) 1 calc R U P A 2
H123 H 0.7052 0.7180 -0.0309 0.076 Uiso 0.184(5) 1 calc R U P A 2
H124 H 0.7763 0.7032 -0.1062 0.076 Uiso 0.184(5) 1 calc R U P A 2
C69 C 0.0074(13) 0.4836(5) 0.0276(11) 0.066(3) Uani 0.240(6) 1 d D U P B 2
H132 H -0.0375 0.4656 -0.0021 0.079 Uiso 0.240(6) 1 calc R U P B 2
H133 H -0.0198 0.4884 0.0871 0.079 Uiso 0.240(6) 1 calc R U P B 2
C70 C 0.1158(14) 0.4671(5) 0.0462(11) 0.077(3) Uani 0.240(6) 1 d D U P B 2
H134 H 0.1338 0.4562 -0.0112 0.092 Uiso 0.240(6) 1 calc R U P B 2
H135 H 0.1647 0.4866 0.0581 0.092 Uiso 0.240(6) 1 calc R U P B 2
C71 C 0.139(2) 0.4406(7) 0.1190(16) 0.076(3) Uani 0.240(6) 1 d D U P B 2
H136 H 0.2120 0.4337 0.1189 0.114 Uiso 0.240(6) 1 calc R U P B 2
H137 H 0.1264 0.4508 0.1778 0.114 Uiso 0.240(6) 1 calc R U P B 2
H138 H 0.0953 0.4201 0.1079 0.114 Uiso 0.240(6) 1 calc R U P B 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 C2 1.908(2) . ?
Si1 C15 1.909(2) . ?
Si1 Si2 2.3748(8) . ?
Si2 C39 1.866(2) . ?
Si2 C1 1.890(2) . ?
Si2 C45 1.952(2) . ?
Si2 C40 2.344(2) . ?
C1 C2 1.364(3) . ?
C1 C3 1.489(3) . ?
C2 C9 1.481(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.393(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.372(4) . ?
C6 C7 1.373(4) . ?
C7 C8 1.400(3) . ?
C9 C14 1.400(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.388(3) . ?
C15 C16 1.425(3) . ?
C15 C20 1.425(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.519(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.386(3) . ?
C18 C35 1.533(3) . ?
C19 C20 1.405(3) . ?
C20 C28 1.520(3) . ?
C21 Si4 1.891(2) . ?
C21 Si3 1.906(2) . ?
Si3 C24 1.868(2) . ?
Si3 C22 1.871(2) . ?
Si3 C23 1.876(2) . ?
Si4 C27 1.865(2) . ?
Si4 C26 1.872(2) . ?
Si4 C25 1.874(2) . ?
C28 Si5 1.907(2) . ?
C28 Si6 1.911(2) . ?
Si5 C29 1.863(2) . ?
Si5 C31 1.865(2) . ?
Si5 C30 1.869(2) . ?
Si6 C33 1.869(2) . ?
Si6 C34 1.872(2) . ?
Si6 C32 1.877(2) . ?
C35 C36 1.531(3) . ?
C35 C37 1.536(3) . ?
C35 C38 1.537(3) . ?
C39 C44 1.398(3) . ?
C39 C40 1.406(3) . ?
C40 C41 1.390(3) . ?
C40 C45 1.547(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.398(3) . ?
C42 C59 1.539(3) . ?
C43 C44 1.402(3) . ?
C44 C52 1.518(3) . ?
C45 Si8 1.899(2) . ?
C45 Si7 1.899(2) . ?
Si7 C48 1.863(2) . ?
Si7 C46 1.871(2) . ?
Si7 C47 1.877(2) . ?
Si8 C51 1.861(2) . ?
Si8 C50 1.874(2) . ?
Si8 C49 1.874(2) . ?
C52 Si10 1.902(2) . ?
C52 Si9 1.904(2) . ?
Si9 C54 1.859(3) . ?
Si9 C55 1.871(3) . ?
Si9 C53 1.877(3) . ?
Si10 C56 1.870(2) . ?
Si10 C58 1.870(2) . ?
Si10 C57 1.871(2) . ?
C59 C66 1.517(16) . ?
C59 C60 1.525(4) . ?
C59 C67 1.528(14) . ?
C59 C61 1.532(4) . ?
C59 C62 1.532(4) . ?
C59 C68 1.570(16) . ?
C63 C63 1.483(12) 3_565 ?
C63 C64 1.530(6) . ?
C64 C65 1.477(8) . ?
C69 C69 1.50(4) 3_565 ?
C69 C70 1.551(10) . ?
C70 C71 1.498(11) . ?

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
C2 Si1 C15 118.90(9) . . ?
C2 Si1 Si2 72.86(7) . . ?
C15 Si1 Si2 138.51(7) . . ?
C39 Si2 C1 110.73(9) . . ?
C39 Si2 C45 77.67(9) . . ?
C1 Si2 C45 125.91(9) . . ?
C39 Si2 C40 36.84(8) . . ?
C1 Si2 C40 124.31(8) . . ?
C45 Si2 C40 40.95(7) . . ?
C39 Si2 Si1 118.79(7) . . ?
C1 Si2 Si1 75.44(6) . . ?
C45 Si2 Si1 148.92(6) . . ?
C40 Si2 Si1 149.80(6) . . ?
C2 C1 C3 127.55(19) . . ?
C2 C1 Si2 103.22(14) . . ?
C3 C1 Si2 127.62(15) . . ?
C1 C2 C9 128.40(18) . . ?
C1 C2 Si1 106.19(15) . . ?
C9 C2 Si1 124.68(15) . . ?
C4 C3 C8 118.7(2) . . ?
C4 C3 C1 119.8(2) . . ?
C8 C3 C1 121.39(19) . . ?
C5 C4 C3 120.9(2) . . ?
C6 C5 C4 119.8(2) . . ?
C5 C6 C7 120.7(2) . . ?
C6 C7 C8 119.9(2) . . ?
C3 C8 C7 120.1(2) . . ?
C14 C9 C10 116.9(2) . . ?
C14 C9 C2 117.89(19) . . ?
C10 C9 C2 125.11(19) . . ?
C11 C10 C9 121.0(2) . . ?
C12 C11 C10 120.9(2) . . ?
C13 C12 C11 119.2(2) . . ?
C12 C13 C14 120.2(2) . . ?
C13 C14 C9 121.7(2) . . ?
C16 C15 C20 117.49(17) . . ?
C16 C15 Si1 123.17(15) . . ?
C20 C15 Si1 119.02(15) . . ?
C17 C16 C15 119.66(18) . . ?
C17 C16 C21 115.17(18) . . ?
C15 C16 C21 125.13(18) . . ?
C18 C17 C16 123.59(19) . . ?
C19 C18 C17 116.44(18) . . ?
C19 C18 C35 123.93(18) . . ?
C17 C18 C35 119.63(19) . . ?
C18 C19 C20 123.10(18) . . ?
C19 C20 C15 119.65(18) . . ?
C19 C20 C28 115.56(17) . . ?
C15 C20 C28 124.78(17) . . ?
C16 C21 Si4 108.19(14) . . ?
C16 C21 Si3 114.56(14) . . ?
Si4 C21 Si3 115.24(11) . . ?
C24 Si3 C22 108.59(12) . . ?
C24 Si3 C23 107.86(11) . . ?
C22 Si3 C23 106.47(12) . . ?
C24 Si3 C21 108.38(11) . . ?
C22 Si3 C21 112.19(10) . . ?
C23 Si3 C21 113.17(10) . . ?
C27 Si4 C26 109.13(11) . . ?
C27 Si4 C25 106.03(11) . . ?
C26 Si4 C25 108.65(11) . . ?
C27 Si4 C21 107.98(10) . . ?
C26 Si4 C21 110.56(11) . . ?
C25 Si4 C21 114.30(10) . . ?
C20 C28 Si5 111.74(14) . . ?
C20 C28 Si6 111.34(13) . . ?
Si5 C28 Si6 117.01(10) . . ?
C29 Si5 C31 110.47(11) . . ?
C29 Si5 C30 104.66(11) . . ?
C31 Si5 C30 108.13(12) . . ?
C29 Si5 C28 109.57(10) . . ?
C31 Si5 C28 109.43(10) . . ?
C30 Si5 C28 114.48(10) . . ?
C33 Si6 C34 110.67(11) . . ?
C33 Si6 C32 107.22(11) . . ?
C34 Si6 C32 106.18(11) . . ?
C33 Si6 C28 108.38(10) . . ?
C34 Si6 C28 109.29(10) . . ?
C32 Si6 C28 115.08(10) . . ?
C36 C35 C18 112.35(18) . . ?
C36 C35 C37 108.69(18) . . ?
C18 C35 C37 108.51(17) . . ?
C36 C35 C38 108.26(18) . . ?
C18 C35 C38 109.67(17) . . ?
C37 C35 C38 109.32(19) . . ?
C44 C39 C40 120.86(18) . . ?
C44 C39 Si2 148.12(16) . . ?
C40 C39 Si2 90.42(13) . . ?
C41 C40 C39 121.04(18) . . ?
C41 C40 C45 130.60(18) . . ?
C39 C40 C45 108.29(17) . . ?
C41 C40 Si2 171.06(15) . . ?
C39 C40 Si2 52.74(10) . . ?
C45 C40 Si2 55.77(10) . . ?
C40 C41 C42 119.19(19) . . ?
C41 C42 C43 119.02(19) . . ?
C41 C42 C59 119.87(18) . . ?
C43 C42 C59 121.07(18) . . ?
C42 C43 C44 122.99(19) . . ?
C39 C44 C43 116.87(18) . . ?
C39 C44 C52 122.41(18) . . ?
C43 C44 C52 120.63(18) . . ?
C40 C45 Si8 109.22(13) . . ?
C40 C45 Si7 112.10(13) . . ?
Si8 C45 Si7 112.87(10) . . ?
C40 C45 Si2 83.28(11) . . ?
Si8 C45 Si2 113.75(10) . . ?
Si7 C45 Si2 121.45(11) . . ?
C48 Si7 C46 108.23(11) . . ?
C48 Si7 C47 103.76(11) . . ?
C46 Si7 C47 109.51(10) . . ?
C48 Si7 C45 112.04(10) . . ?
C46 Si7 C45 111.71(9) . . ?
C47 Si7 C45 111.25(10) . . ?
C51 Si8 C50 106.59(11) . . ?
C51 Si8 C49 107.56(12) . . ?
C50 Si8 C49 108.04(10) . . ?
C51 Si8 C45 109.53(10) . . ?
C50 Si8 C45 111.92(9) . . ?
C49 Si8 C45 112.92(10) . . ?
C44 C52 Si10 107.74(14) . . ?
C44 C52 Si9 116.94(14) . . ?
Si10 C52 Si9 116.30(11) . . ?
C54 Si9 C55 107.25(14) . . ?
C54 Si9 C53 108.53(15) . . ?
C55 Si9 C53 106.12(12) . . ?
C54 Si9 C52 107.98(11) . . ?
C55 Si9 C52 113.00(10) . . ?
C53 Si9 C52 113.71(11) . . ?
C56 Si10 C58 110.09(11) . . ?
C56 Si10 C57 109.06(11) . . ?
C58 Si10 C57 105.28(12) . . ?
C56 Si10 C52 109.73(11) . . ?
C58 Si10 C52 113.82(10) . . ?
C57 Si10 C52 108.69(10) . . ?
C66 C59 C67 108.9(8) . . ?
C60 C59 C61 109.6(2) . . ?
C60 C59 C62 109.2(2) . . ?
C61 C59 C62 107.0(2) . . ?
C66 C59 C42 110.0(5) . . ?
C60 C59 C42 108.25(19) . . ?
C67 C59 C42 113.5(5) . . ?
C61 C59 C42 109.76(19) . . ?
C62 C59 C42 112.92(19) . . ?
C66 C59 C68 111.2(10) . . ?
C67 C59 C68 108.5(9) . . ?
C42 C59 C68 104.8(6) . . ?
C63 C63 C64 110.1(6) 3_565 . ?
C65 C64 C63 110.4(5) . . ?
C69 C69 C70 121(2) 3_565 . ?
C71 C70 C69 123.0(19) . . ?

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
C39 Si2 C1 C2 -104.06(14) . . . . ?
C45 Si2 C1 C2 166.38(13) . . . . ?
C40 Si2 C1 C2 -143.02(13) . . . . ?
Si1 Si2 C1 C2 11.64(12) . . . . ?
C39 Si2 C1 C3 62.2(2) . . . . ?
C45 Si2 C1 C3 -27.3(2) . . . . ?
C40 Si2 C1 C3 23.3(2) . . . . ?
Si1 Si2 C1 C3 177.92(19) . . . . ?
C3 C1 C2 C9 -10.5(3) . . . . ?
Si2 C1 C2 C9 155.79(18) . . . . ?
C3 C1 C2 Si1 179.05(17) . . . . ?
Si2 C1 C2 Si1 -14.66(15) . . . . ?
C2 C1 C3 C4 100.7(3) . . . . ?
Si2 C1 C3 C4 -62.4(3) . . . . ?
C2 C1 C3 C8 -82.2(3) . . . . ?
Si2 C1 C3 C8 114.8(2) . . . . ?
C8 C3 C4 C5 1.8(3) . . . . ?
C1 C3 C4 C5 179.1(2) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C1 C3 C8 C7 -177.6(2) . . . . ?
C6 C7 C8 C3 -1.0(4) . . . . ?
C1 C2 C9 C14 -170.0(2) . . . . ?
Si1 C2 C9 C14 -1.2(3) . . . . ?
C1 C2 C9 C10 6.5(4) . . . . ?
Si1 C2 C9 C10 175.29(17) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C2 C9 C10 C11 -176.4(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C2 C9 C14 C13 176.2(2) . . . . ?
C20 C15 C16 C17 2.6(3) . . . . ?
Si1 C15 C16 C17 -170.86(15) . . . . ?
C20 C15 C16 C21 -174.87(18) . . . . ?
Si1 C15 C16 C21 11.7(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C21 C16 C17 C18 177.32(19) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C35 177.48(19) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C35 C18 C19 C20 -177.84(19) . . . . ?
C18 C19 C20 C15 1.2(3) . . . . ?
C18 C19 C20 C28 -177.84(18) . . . . ?
C16 C15 C20 C19 -3.0(3) . . . . ?
Si1 C15 C20 C19 170.77(15) . . . . ?
C16 C15 C20 C28 175.95(18) . . . . ?
Si1 C15 C20 C28 -10.3(3) . . . . ?
C17 C16 C21 Si4 -80.20(19) . . . . ?
C15 C16 C21 Si4 97.4(2) . . . . ?
C17 C16 C21 Si3 49.9(2) . . . . ?
C15 C16 C21 Si3 -132.54(18) . . . . ?
C16 C21 Si4 C27 -58.72(16) . . . . ?
Si3 C21 Si4 C27 171.58(11) . . . . ?
C16 C21 Si4 C26 -178.04(14) . . . . ?
Si3 C21 Si4 C26 52.26(14) . . . . ?
C16 C21 Si4 C25 58.99(17) . . . . ?
Si3 C21 Si4 C25 -70.71(14) . . . . ?
C19 C20 C28 Si5 -70.2(2) . . . . ?
C15 C20 C28 Si5 110.85(19) . . . . ?
C19 C20 C28 Si6 62.7(2) . . . . ?
C15 C20 C28 Si6 -116.25(18) . . . . ?
C19 C18 C35 C36 -4.8(3) . . . . ?
C17 C18 C35 C36 176.37(19) . . . . ?
C19 C18 C35 C37 115.4(2) . . . . ?
C17 C18 C35 C37 -63.4(2) . . . . ?
C19 C18 C35 C38 -125.2(2) . . . . ?
C17 C18 C35 C38 55.9(3) . . . . ?
C1 Si2 C39 C44 49.5(3) . . . . ?
C45 Si2 C39 C44 173.5(3) . . . . ?
C40 Si2 C39 C44 169.4(4) . . . . ?
Si1 Si2 C39 C44 -34.9(3) . . . . ?
C1 Si2 C39 C40 -119.99(13) . . . . ?
C45 Si2 C39 C40 4.02(12) . . . . ?
Si1 Si2 C39 C40 155.68(10) . . . . ?
C44 C39 C40 C41 -1.3(3) . . . . ?
Si2 C39 C40 C41 172.23(17) . . . . ?
C44 C39 C40 C45 -178.75(18) . . . . ?
Si2 C39 C40 C45 -5.22(16) . . . . ?
C44 C39 C40 Si2 -173.5(2) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C45 C40 C41 C42 176.92(19) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C40 C41 C42 C59 -176.84(18) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C59 C42 C43 C44 176.91(19) . . . . ?
C40 C39 C44 C43 1.4(3) . . . . ?
Si2 C39 C44 C43 -166.3(2) . . . . ?
C40 C39 C44 C52 -175.33(19) . . . . ?
Si2 C39 C44 C52 17.0(4) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C42 C43 C44 C52 176.44(19) . . . . ?
C41 C40 C45 Si8 75.1(2) . . . . ?
C39 C40 C45 Si8 -107.83(16) . . . . ?
Si2 C40 C45 Si8 -112.85(12) . . . . ?
C41 C40 C45 Si7 -50.8(3) . . . . ?
C39 C40 C45 Si7 126.30(15) . . . . ?
Si2 C40 C45 Si7 121.28(13) . . . . ?
C41 C40 C45 Si2 -172.1(2) . . . . ?
C39 C40 C45 Si2 5.02(15) . . . . ?
C40 C45 Si7 C48 -29.93(17) . . . . ?
Si8 C45 Si7 C48 -153.78(11) . . . . ?
Si2 C45 Si7 C48 65.83(15) . . . . ?
C40 C45 Si7 C46 -151.56(14) . . . . ?
Si8 C45 Si7 C46 84.59(13) . . . . ?
Si2 C45 Si7 C46 -55.81(14) . . . . ?
C40 C45 Si7 C47 85.72(16) . . . . ?
Si8 C45 Si7 C47 -38.14(14) . . . . ?
Si2 C45 Si7 C47 -178.53(11) . . . . ?
C40 C45 Si8 C51 69.88(16) . . . . ?
Si7 C45 Si8 C51 -164.69(11) . . . . ?
Si2 C45 Si8 C51 -21.15(15) . . . . ?
C40 C45 Si8 C50 -48.10(16) . . . . ?
Si7 C45 Si8 C50 77.32(13) . . . . ?
Si2 C45 Si8 C50 -139.13(11) . . . . ?
C40 C45 Si8 C49 -170.28(14) . . . . ?
Si7 C45 Si8 C49 -44.85(14) . . . . ?
Si2 C45 Si8 C49 98.69(13) . . . . ?
C39 C44 C52 Si10 98.6(2) . . . . ?
C43 C44 C52 Si10 -78.0(2) . . . . ?
C39 C44 C52 Si9 -128.26(18) . . . . ?
C43 C44 C52 Si9 55.2(2) . . . . ?
C41 C42 C59 C66 -127.6(7) . . . . ?
C43 C42 C59 C66 54.7(7) . . . . ?
C41 C42 C59 C60 66.7(3) . . . . ?
C43 C42 C59 C60 -111.1(3) . . . . ?
C41 C42 C59 C67 -5.3(8) . . . . ?
C43 C42 C59 C67 177.0(7) . . . . ?
C41 C42 C59 C61 -53.0(3) . . . . ?
C43 C42 C59 C61 129.3(3) . . . . ?
C41 C42 C59 C62 -172.3(2) . . . . ?
C43 C42 C59 C62 10.0(3) . . . . ?
C41 C42 C59 C68 112.9(9) . . . . ?
C43 C42 C59 C68 -64.9(9) . . . . ?
C63 C63 C64 C65 -172.6(5) 3_565 . . . ?
C69 C69 C70 C71 163(2) 3_565 . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055

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

data_compound5
_audit_block_doi                 10.5517/ccdc.csd.cc21yfhy
_database_code_depnum_ccdc_archive 'CCDC 1905120'
loop_
_audit_author_name
_audit_author_address
'TOMOHIRO SUGAHARA'
;Nagoya City University
Japan
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2019-05-17 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         'C60 H118 O2 Si10'
_chemical_formula_sum            'C60 H118 O2 Si10'
_chemical_formula_weight         1152.44

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

_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                   17.4581(11)
_cell_length_b                   19.3720(4)
_cell_length_c                   23.8816(10)
_cell_angle_alpha                75.400(3)
_cell_angle_beta                 86.427(4)
_cell_angle_gamma                69.949(4)
_cell_volume                     7339.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    32323
_cell_measurement_theta_min      0.970
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.78255
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean 29
_diffrn_reflns_number            32323
_diffrn_reflns_av_unetI/netI     0.2839
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.970
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             19593
_reflns_number_gt                7451
_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       Rapid
_computing_cell_refinement       Rapid
_computing_data_reduction        Rapid
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_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         19593
_refine_ls_number_parameters     1267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2981
_refine_ls_R_factor_gt           0.1639
_refine_ls_wR_factor_ref         0.5098
_refine_ls_wR_factor_gt          0.3802
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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
Si01 Si 0.2663(2) 0.4022(2) 0.91214(16) 0.0483(10) Uani 1 1 d . . . . .
Si02 Si 0.1385(3) 1.1583(2) 0.31289(16) 0.0512(11) Uani 1 1 d . . . . .
Si03 Si 0.2650(2) 0.8930(2) 0.40848(16) 0.0464(10) Uani 1 1 d . . . . .
Si04 Si 0.2420(2) 0.7335(2) 0.40822(17) 0.0499(11) Uani 1 1 d . . . . .
Si05 Si 0.1415(3) 0.6665(2) 0.81098(16) 0.0540(11) Uani 1 1 d . . . . .
Si06 Si 0.2474(3) 0.2415(2) 0.91553(18) 0.0551(11) Uani 1 1 d . . . . .
Si07 Si 0.1490(3) 0.7835(2) 0.24841(17) 0.0613(12) Uani 1 1 d . . . . .
Si08 Si 0.3330(3) 1.0909(2) 0.30922(19) 0.0635(12) Uani 1 1 d . . . . .
Si09 Si 0.1057(3) 0.0775(2) 1.03442(19) 0.0660(14) Uani 1 1 d . . . . .
Si0A Si 0.3346(3) 0.5840(2) 0.79676(19) 0.0671(13) Uani 1 1 d . . . . .
Si0B Si 0.3918(3) 0.3890(3) 1.09302(19) 0.0678(13) Uani 1 1 d . . . . .
Si0C Si 0.1222(3) 0.5590(3) 0.54105(18) 0.0679(13) Uani 1 1 d . . . . .
Si0D Si 0.2172(3) 0.8716(2) 0.58977(17) 0.0637(13) Uani 1 1 d . . . . .
Si0E Si 0.2954(3) -0.0126(2) 1.0421(2) 0.0708(13) Uani 1 1 d . . . . .
Si0F Si 0.3096(3) 0.4703(2) 0.5248(2) 0.0731(14) Uani 1 1 d . . . . .
Si0G Si 0.4027(3) 0.8694(3) 0.58479(19) 0.0744(14) Uani 1 1 d . . . . .
Si0H Si 0.3436(3) 0.6818(2) 0.2635(2) 0.0758(15) Uani 1 1 d . . . . .
Si0I Si 0.1815(4) 0.2850(2) 0.75117(19) 0.0858(18) Uani 1 1 d . . . . .
Si0J Si 0.2012(3) 0.4177(3) 1.0921(2) 0.0941(18) Uani 1 1 d . . . . .
Si0K Si 0.3749(4) 0.1822(3) 0.7816(2) 0.099(2) Uani 1 1 d . . . . .
O1 O 0.2841(6) 0.9143(5) 0.3371(4) 0.056(2) Uani 1 1 d . . . . .
H68 H 0.2807 0.8804 0.3223 0.085 Uiso 1 1 calc R U . . .
O2 O 0.2918(6) 0.4164(5) 0.8427(3) 0.057(3) Uani 1 1 d . . . . .
H235 H 0.2938 0.3789 0.8303 0.086 Uiso 1 1 calc R U . . .
O3 O 0.2729(6) 0.2677(5) 0.8452(4) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.2562(6) 0.7630(5) 0.3358(4) 0.064(3) Uani 1 1 d . . . . .
C00P C 0.2358(8) 1.0787(7) 0.3389(5) 0.047(3) Uani 1 1 d . . . . .
H116 H 0.2319 1.0349 0.3257 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.2672(7) 0.4883(6) 0.9393(5) 0.038(3) Uani 1 1 d . . . . .
C00R C 0.2355(8) 0.1524(6) 0.9048(5) 0.043(3) Uani 1 1 d . . . . .
C00S C 0.2141(8) 0.0920(7) 0.9405(5) 0.047(3) Uani 1 1 d . . . . .
C00T C 0.1560(7) 0.3232(7) 0.9208(5) 0.038(3) Uani 1 1 d . . . . .
C00U C 0.2244(8) 0.6462(7) 0.3987(5) 0.044(3) Uani 1 1 d . . . . .
C00V C 0.1631(8) 0.3916(6) 0.9137(5) 0.040(3) Uani 1 1 d . . . . .
C00W C 0.2378(7) 0.5811(7) 0.8355(5) 0.045(3) Uani 1 1 d . . . . .
H117 H 0.2266 0.5374 0.8269 0.054 Uiso 1 1 calc R U . . .
C00X C 0.2080(8) 0.5821(7) 0.4351(5) 0.045(3) Uani 1 1 d . . . . .
C00Y C 0.2553(7) 0.5588(7) 0.9009(6) 0.043(3) Uani 1 1 d . . . . .
C00Z C 0.1619(8) 0.8805(7) 0.4152(5) 0.042(3) Uani 1 1 d . . . . .
C010 C 0.2492(8) 1.0500(7) 0.4050(6) 0.048(3) Uani 1 1 d . . . . .
C011 C 0.2231(8) 0.6516(7) 0.3391(6) 0.050(4) Uani 1 1 d . . . . .
C012 C 0.2659(8) 0.9758(6) 0.4379(5) 0.043(3) Uani 1 1 d . . . . .
C013 C 0.2422(9) 0.1558(8) 0.8459(6) 0.061(4) Uani 1 1 d . . . . .
C014 C 0.1518(7) 0.8124(7) 0.4225(5) 0.045(3) Uani 1 1 d . . . . .
C015 C 0.0701(9) 0.3143(8) 0.9253(6) 0.058(4) Uani 1 1 d . . . . .
H168 H 0.0309 0.3584 0.8988 0.069 Uiso 1 1 calc R U . . .
H169 H 0.0731 0.2681 0.9133 0.069 Uiso 1 1 calc R U . . .
C016 C 0.2391(8) 1.1112(7) 0.4332(6) 0.058(4) Uani 1 1 d . . . . .
H1 H 0.2272 1.1617 0.4104 0.070 Uiso 1 1 calc R U . . .
C017 C 0.2785(8) 0.9621(8) 0.5001(6) 0.054(4) Uani 1 1 d . . . . .
C018 C 0.2001(8) 0.0386(7) 0.9147(6) 0.055(4) Uani 1 1 d . . . . .
H188 H 0.1878 -0.0029 0.9393 0.066 Uiso 1 1 calc R U . . .
C019 C 0.2820(8) 0.4823(7) 0.9990(5) 0.051(4) Uani 1 1 d . . . . .
C01A C 0.0879(8) 0.9553(8) 0.4053(5) 0.051(4) Uani 1 1 d . . . . .
H2 H 0.0438 0.9473 0.4315 0.062 Uiso 1 1 calc R U . . .
H3 H 0.1044 0.9951 0.4149 0.062 Uiso 1 1 calc R U . . .
C01B C 0.2017(9) 0.6006(8) 0.3172(6) 0.057(4) Uani 1 1 d . . . . .
H69 H 0.2007 0.6071 0.2765 0.068 Uiso 1 1 calc R U . . .
C01C C 0.2180(8) 0.5632(7) 0.5017(6) 0.051(4) Uani 1 1 d . . . . .
H118 H 0.2327 0.6045 0.5115 0.062 Uiso 1 1 calc R U . . .
C01D C 0.2102(8) 0.0774(7) 1.0058(5) 0.050(4) Uani 1 1 d . . . . .
H236 H 0.2203 0.1204 1.0163 0.060 Uiso 1 1 calc R U . . .
C01E C 0.2809(9) 0.5475(8) 1.0163(7) 0.065(4) Uani 1 1 d . . . . .
H119 H 0.2883 0.5430 1.0563 0.078 Uiso 1 1 calc R U . . .
C01F C 0.1857(8) 0.5321(7) 0.4116(6) 0.053(4) Uani 1 1 d . . . . .
H70 H 0.1731 0.4914 0.4372 0.064 Uiso 1 1 calc R U . . .
C01G C 0.2577(9) 0.6204(8) 0.9211(6) 0.069(5) Uani 1 1 d . . . . .
H120 H 0.2506 0.6672 0.8936 0.083 Uiso 1 1 calc R U . . .
C01H C 0.0883(9) 0.4646(7) 0.9024(6) 0.065(4) Uani 1 1 d . . . . .
H170 H 0.0425 0.4556 0.9261 0.078 Uiso 1 1 calc R U . . .
H171 H 0.1016 0.5052 0.9135 0.078 Uiso 1 1 calc R U . . .
C01I C 0.0679(8) 0.8032(8) 0.4337(6) 0.057(4) Uani 1 1 d . . . . .
H4 H 0.0675 0.7579 0.4219 0.068 Uiso 1 1 calc R U . . .
H5 H 0.0255 0.8481 0.4105 0.068 Uiso 1 1 calc R U . . .
C01J C 0.2414(8) 0.7168(7) 0.2960(5) 0.048(4) Uani 1 1 d . . . . .
C01K C 0.3340(8) 0.7335(7) 0.4415(6) 0.051(4) Uani 1 1 d . . . . .
C01L C 0.4238(8) 0.5045(8) 0.8373(6) 0.067(4) Uani 1 1 d . . . . .
H121 H 0.4147 0.4562 0.8417 0.100 Uiso 1 1 calc R U . . .
H122 H 0.4736 0.5034 0.8156 0.100 Uiso 1 1 calc R U . . .
H123 H 0.4296 0.5122 0.8755 0.100 Uiso 1 1 calc R U . . .
C01M C 0.3472(8) 0.7996(7) 0.4349(6) 0.053(4) Uani 1 1 d . . . . .
C01N C 0.2264(9) 0.1031(7) 0.8234(6) 0.061(4) Uani 1 1 d . . . . .
H189 H 0.2315 0.1075 0.7829 0.074 Uiso 1 1 calc R U . . .
C01O C 0.0564(8) 1.1594(7) 0.3644(6) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.0729 1.1650 0.4011 0.085 Uiso 1 1 calc R U . . .
H7 H 0.0071 1.2020 0.3487 0.085 Uiso 1 1 calc R U . . .
H8 H 0.0452 1.1118 0.3712 0.085 Uiso 1 1 calc R U . . .
C01P C 0.2673(9) 0.2194(7) 0.8062(5) 0.052(4) Uani 1 1 d . . . . .
C01Q C 0.0490(9) 0.7945(9) 0.4987(6) 0.068(4) Uani 1 1 d . . . . .
H9 H -0.0046 0.7886 0.5056 0.102 Uiso 1 1 calc R U . . .
H10 H 0.0908 0.7497 0.5216 0.102 Uiso 1 1 calc R U . . .
H11 H 0.0489 0.8397 0.5102 0.102 Uiso 1 1 calc R U . . .
C01R C 0.2956(8) 0.4117(8) 1.0470(5) 0.051(4) Uani 1 1 d . . . . .
H124 H 0.3052 0.3687 1.0284 0.061 Uiso 1 1 calc R U . . .
C01S C 0.3043(7) 0.8863(7) 0.5432(5) 0.043(3) Uani 1 1 d . . . . .
H125 H 0.3187 0.8475 0.5200 0.052 Uiso 1 1 calc R U . . .
C01T C 0.1812(9) 0.5391(8) 0.3531(6) 0.061(4) Uani 1 1 d . . . . .
C01U C 0.1063(9) 0.6597(8) 0.7432(5) 0.066(4) Uani 1 1 d . . . . .
H126 H 0.1491 0.6593 0.7146 0.099 Uiso 1 1 calc R U . . .
H127 H 0.0937 0.6128 0.7496 0.099 Uiso 1 1 calc R U . . .
H128 H 0.0572 0.7034 0.7290 0.099 Uiso 1 1 calc R U . . .
C01V C 0.3980(9) 0.6565(7) 0.4699(6) 0.058(4) Uani 1 1 d . . . . .
H12 H 0.3916 0.6165 0.4537 0.069 Uiso 1 1 calc R U . . .
H13 H 0.4534 0.6588 0.4611 0.069 Uiso 1 1 calc R U . . .
C01W C 0.3106(10) 1.1538(9) 0.5515(7) 0.079(5) Uani 1 1 d . . . . .
H14 H 0.3000 1.1958 0.5701 0.118 Uiso 1 1 calc R U . . .
H15 H 0.3298 1.1055 0.5807 0.118 Uiso 1 1 calc R U . . .
H16 H 0.3524 1.1559 0.5224 0.118 Uiso 1 1 calc R U . . .
C01X C 0.1192(8) 0.9359(7) 0.5529(6) 0.066(4) Uani 1 1 d . . . . .
H17 H 0.1172 0.9282 0.5141 0.098 Uiso 1 1 calc R U . . .
H18 H 0.0739 0.9249 0.5753 0.098 Uiso 1 1 calc R U . . .
H19 H 0.1145 0.9886 0.5498 0.098 Uiso 1 1 calc R U . . .
C01Y C 0.2693(9) 1.0226(8) 0.5231(6) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.2796 1.0119 0.5635 0.071 Uiso 1 1 calc R U . . .
C01Z C 0.0554(9) 0.9823(8) 0.3420(6) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.0088 1.0295 0.3373 0.104 Uiso 1 1 calc R U . . .
H22 H 0.0986 0.9911 0.3161 0.104 Uiso 1 1 calc R U . . .
H23 H 0.0381 0.9434 0.3326 0.104 Uiso 1 1 calc R U . . .
C020 C 0.1067(9) 1.1478(8) 0.2446(5) 0.067(4) Uani 1 1 d . . . . .
H24 H 0.1504 1.1472 0.2167 0.100 Uiso 1 1 calc R U . . .
H25 H 0.0954 1.1002 0.2516 0.100 Uiso 1 1 calc R U . . .
H26 H 0.0573 1.1904 0.2290 0.100 Uiso 1 1 calc R U . . .
C021 C 0.2698(10) 0.6165(6) 0.9785(7) 0.070(5) Uani 1 1 d . . . . .
C022 C 0.2032(10) 0.0431(8) 0.8574(7) 0.066(4) Uani 1 1 d . . . . .
C023 C 0.0635(9) 0.4893(7) 0.8381(6) 0.065(4) Uani 1 1 d . . . . .
H172 H 0.0158 0.5359 0.8308 0.098 Uiso 1 1 calc R U . . .
H173 H 0.1089 0.4987 0.8149 0.098 Uiso 1 1 calc R U . . .
H174 H 0.0499 0.4492 0.8274 0.098 Uiso 1 1 calc R U . . .
C024 C 0.1938(9) 1.2388(8) 0.4830(7) 0.071(5) Uani 1 1 d . . . . .
H27 H 0.1438 1.2408 0.4652 0.107 Uiso 1 1 calc R U . . .
H28 H 0.1804 1.2770 0.5056 0.107 Uiso 1 1 calc R U . . .
H29 H 0.2317 1.2492 0.4527 0.107 Uiso 1 1 calc R U . . .
C025 C 0.2468(9) 1.0963(8) 0.4933(6) 0.062(4) Uani 1 1 d . . . . .
C026 C 0.0241(9) 0.1334(7) 0.9767(6) 0.062(4) Uiso 1 1 d . . . . .
H190 H 0.0354 0.1106 0.9435 0.092 Uiso 1 1 calc R U . . .
H191 H -0.0291 0.1327 0.9922 0.092 Uiso 1 1 calc R U . . .
H192 H 0.0234 0.1858 0.9644 0.092 Uiso 1 1 calc R U . . .
C027 C 0.4290(8) 0.3156(8) 0.9601(6) 0.061(4) Uani 1 1 d . . . . .
H175 H 0.4211 0.3678 0.9628 0.073 Uiso 1 1 calc R U . . .
H176 H 0.4518 0.2804 0.9977 0.073 Uiso 1 1 calc R U . . .
C028 C 0.1474(9) 1.2545(7) 0.2978(6) 0.076(5) Uani 1 1 d . . . . .
H30 H 0.1909 1.2574 0.2702 0.114 Uiso 1 1 calc R U . . .
H31 H 0.0956 1.2928 0.2814 0.114 Uiso 1 1 calc R U . . .
H32 H 0.1605 1.2639 0.3339 0.114 Uiso 1 1 calc R U . . .
C029 C 0.0327(9) 0.6156(9) 0.4928(6) 0.073(5) Uani 1 1 d . . . . .
H71 H 0.0342 0.6670 0.4771 0.109 Uiso 1 1 calc R U . . .
H72 H 0.0334 0.5920 0.4609 0.109 Uiso 1 1 calc R U . . .
H73 H -0.0172 0.6181 0.5146 0.109 Uiso 1 1 calc R U . . .
C02A C 0.0558(9) 0.7874(8) 0.2876(6) 0.068(4) Uani 1 1 d . . . . .
H74 H 0.0582 0.8027 0.3234 0.103 Uiso 1 1 calc R U . . .
H75 H 0.0090 0.8243 0.2635 0.103 Uiso 1 1 calc R U . . .
H76 H 0.0499 0.7372 0.2971 0.103 Uiso 1 1 calc R U . . .
C02B C 0.0604(9) 0.6673(7) 0.8658(6) 0.062(4) Uani 1 1 d . . . . .
H129 H 0.0797 0.6710 0.9023 0.092 Uiso 1 1 calc R U . . .
H130 H 0.0112 0.7110 0.8517 0.092 Uiso 1 1 calc R U . . .
H131 H 0.0477 0.6205 0.8723 0.092 Uiso 1 1 calc R U . . .
C02C C 0.3884(10) 0.6366(8) 0.5357(7) 0.082(5) Uani 1 1 d . . . . .
H33 H 0.4296 0.5875 0.5529 0.123 Uiso 1 1 calc R U . . .
H34 H 0.3955 0.6758 0.5518 0.123 Uiso 1 1 calc R U . . .
H35 H 0.3338 0.6336 0.5444 0.123 Uiso 1 1 calc R U . . .
C02D C 0.3317(10) 0.2446(7) 0.9552(7) 0.075(5) Uani 1 1 d . . . . .
C02E C 0.2334(11) 1.1603(8) 0.5228(7) 0.069(5) Uani 1 1 d . . . . .
C02F C 0.0403(10) 0.3085(9) 0.9872(7) 0.092(6) Uani 1 1 d . . . . .
H177 H -0.0135 0.3030 0.9893 0.138 Uiso 1 1 calc R U . . .
H178 H 0.0789 0.2644 1.0133 0.138 Uiso 1 1 calc R U . . .
H179 H 0.0366 0.3546 0.9989 0.138 Uiso 1 1 calc R U . . .
C02G C 0.1844(11) -0.0154(7) 0.8309(7) 0.067(5) Uani 1 1 d . . . . .
C02H C 0.4226(9) 1.0046(9) 0.3434(7) 0.085(5) Uani 1 1 d . . . . .
H36 H 0.4252 1.0001 0.3851 0.127 Uiso 1 1 calc R U . . .
H37 H 0.4158 0.9590 0.3369 0.127 Uiso 1 1 calc R U . . .
H38 H 0.4732 1.0099 0.3260 0.127 Uiso 1 1 calc R U . . .
C02I C 0.4769(10) 0.9058(10) 0.5396(7) 0.088(5) Uani 1 1 d . . . . .
H39 H 0.4516 0.9604 0.5231 0.132 Uiso 1 1 calc R U . . .
H40 H 0.5248 0.8965 0.5635 0.132 Uiso 1 1 calc R U . . .
H41 H 0.4937 0.8798 0.5083 0.132 Uiso 1 1 calc R U . . .
C02J C 0.1520(10) 0.7632(8) 0.7980(7) 0.081(5) Uani 1 1 d . . . . .
H132 H 0.1710 0.7688 0.8338 0.121 Uiso 1 1 calc R U . . .
H133 H 0.1916 0.7684 0.7677 0.121 Uiso 1 1 calc R U . . .
H134 H 0.0990 0.8025 0.7858 0.121 Uiso 1 1 calc R U . . .
C02K C 0.3461(8) 0.3098(7) 0.9472(7) 0.068(4) Uani 1 1 d . . . . .
C02L C 0.1683(11) 1.1520(9) 0.5721(7) 0.094(6) Uani 1 1 d . . . . .
H42 H 0.1173 1.1561 0.5544 0.141 Uiso 1 1 calc R U . . .
H43 H 0.1899 1.1026 0.5997 0.141 Uiso 1 1 calc R U . . .
H44 H 0.1578 1.1924 0.5924 0.141 Uiso 1 1 calc R U . . .
C02M C 0.1565(11) 0.4818(7) 0.3290(6) 0.064(4) Uani 1 1 d . . . . .
C02N C 0.4310(8) 0.8029(8) 0.4474(6) 0.065(4) Uani 1 1 d . . . . .
H45 H 0.4568 0.7631 0.4824 0.078 Uiso 1 1 calc R U . . .
H46 H 0.4248 0.8528 0.4542 0.078 Uiso 1 1 calc R U . . .
C02O C 0.1143(8) 0.4335(9) 1.0467(6) 0.072(5) Uani 1 1 d . . . . .
H135 H 0.1071 0.4788 1.0150 0.108 Uiso 1 1 calc R U . . .
H136 H 0.1237 0.3895 1.0307 0.108 Uiso 1 1 calc R U . . .
H137 H 0.0651 0.4408 1.0698 0.108 Uiso 1 1 calc R U . . .
C02P C 0.4421(10) 0.2857(8) 1.1232(7) 0.083(5) Uani 1 1 d . . . . .
H138 H 0.4031 0.2646 1.1461 0.124 Uiso 1 1 calc R U . . .
H139 H 0.4610 0.2608 1.0915 0.124 Uiso 1 1 calc R U . . .
H140 H 0.4888 0.2772 1.1480 0.124 Uiso 1 1 calc R U . . .
C02Q C 0.3001(11) -0.0176(10) 1.1199(7) 0.098(6) Uiso 1 1 d . . . . .
H193 H 0.2472 -0.0163 1.1368 0.147 Uiso 1 1 calc R U . . .
H194 H 0.3423 -0.0649 1.1392 0.147 Uiso 1 1 calc R U . . .
H195 H 0.3133 0.0257 1.1251 0.147 Uiso 1 1 calc R U . . .
C02R C 0.2218(10) 0.7698(8) 0.6008(7) 0.091(6) Uani 1 1 d . . . . .
H47 H 0.2222 0.7583 0.5631 0.137 Uiso 1 1 calc R U . . .
H48 H 0.2715 0.7356 0.6231 0.137 Uiso 1 1 calc R U . . .
H49 H 0.1739 0.7630 0.6220 0.137 Uiso 1 1 calc R U . . .
C02S C 0.1886(12) 0.3833(8) 0.7322(6) 0.089(6) Uani 1 1 d . . . . .
H196 H 0.1853 0.4011 0.7675 0.133 Uiso 1 1 calc R U . . .
H197 H 0.2407 0.3819 0.7138 0.133 Uiso 1 1 calc R U . . .
H198 H 0.1436 0.4179 0.7055 0.133 Uiso 1 1 calc R U . . .
C02T C 0.0823(11) 0.2873(8) 0.7824(7) 0.090(6) Uani 1 1 d . . . . .
H199 H 0.0770 0.3038 0.8184 0.135 Uiso 1 1 calc R U . . .
H200 H 0.0387 0.3228 0.7549 0.135 Uiso 1 1 calc R U . . .
H201 H 0.0784 0.2365 0.7906 0.135 Uiso 1 1 calc R U . . .
C02U C 0.3944(10) 0.1698(8) 0.9906(7) 0.086(5) Uani 1 1 d . . . . .
H180 H 0.3966 0.1271 0.9743 0.103 Uiso 1 1 calc R U . . .
H181 H 0.4494 0.1743 0.9884 0.103 Uiso 1 1 calc R U . . .
C02V C 0.1202(11) 0.5959(9) 0.6072(6) 0.083(6) Uani 1 1 d . . . . .
H77 H 0.1687 0.5643 0.6317 0.124 Uiso 1 1 calc R U . . .
H78 H 0.1197 0.6484 0.5953 0.124 Uiso 1 1 calc R U . . .
H79 H 0.0711 0.5943 0.6290 0.124 Uiso 1 1 calc R U . . .
C02W C 0.1572(10) 0.8808(7) 0.2278(6) 0.078(5) Uani 1 1 d . . . . .
H80 H 0.2075 0.8792 0.2066 0.117 Uiso 1 1 calc R U . . .
H81 H 0.1101 0.9160 0.2032 0.117 Uiso 1 1 calc R U . . .
H82 H 0.1584 0.8980 0.2629 0.117 Uiso 1 1 calc R U . . .
C02X C 0.4247(9) 0.6370(8) 0.3203(7) 0.077(5) Uani 1 1 d . . . . .
H83 H 0.4234 0.6733 0.3427 0.116 Uiso 1 1 calc R U . . .
H84 H 0.4158 0.5924 0.3460 0.116 Uiso 1 1 calc R U . . .
H85 H 0.4778 0.6216 0.3023 0.116 Uiso 1 1 calc R U . . .
C02Y C 0.3047(11) 0.6682(8) 1.0587(6) 0.078(5) Uani 1 1 d . . . . .
H141 H 0.3593 0.6299 1.0614 0.116 Uiso 1 1 calc R U . . .
H142 H 0.3086 0.7143 1.0663 0.116 Uiso 1 1 calc R U . . .
H143 H 0.2698 0.6486 1.0874 0.116 Uiso 1 1 calc R U . . .
C02Z C 0.3555(10) 1.1733(8) 0.3242(7) 0.084(5) Uani 1 1 d . . . . .
H50 H 0.3584 1.1671 0.3661 0.126 Uiso 1 1 calc R U . . .
H51 H 0.4077 1.1748 0.3074 0.126 Uiso 1 1 calc R U . . .
H52 H 0.3120 1.2207 0.3068 0.126 Uiso 1 1 calc R U . . .
C030 C 0.4678(9) 0.4240(9) 1.0512(7) 0.085(5) Uani 1 1 d . . . . .
H144 H 0.4435 0.4786 1.0345 0.127 Uiso 1 1 calc R U . . .
H145 H 0.5142 0.4142 1.0767 0.127 Uiso 1 1 calc R U . . .
H146 H 0.4865 0.3978 1.0201 0.127 Uiso 1 1 calc R U . . .
C031 C 0.3730(9) 0.4296(8) 1.1580(6) 0.066(4) Uani 1 1 d . . . . .
H147 H 0.3323 0.4125 1.1821 0.100 Uiso 1 1 calc R U . . .
H148 H 0.4241 0.4126 1.1805 0.100 Uiso 1 1 calc R U . . .
H149 H 0.3529 0.4851 1.1454 0.100 Uiso 1 1 calc R U . . .
C032 C 0.1423(12) 0.7546(9) 0.1818(5) 0.091(6) Uani 1 1 d . . . . .
H86 H 0.1922 0.7521 0.1599 0.136 Uiso 1 1 calc R U . . .
H87 H 0.1360 0.7046 0.1918 0.136 Uiso 1 1 calc R U . . .
H88 H 0.0951 0.7916 0.1581 0.136 Uiso 1 1 calc R U . . .
C033 C 0.4883(9) 0.2960(8) 0.9123(7) 0.083(5) Uani 1 1 d . . . . .
H182 H 0.5406 0.2999 0.9208 0.124 Uiso 1 1 calc R U . . .
H183 H 0.4965 0.2441 0.9100 0.124 Uiso 1 1 calc R U . . .
H184 H 0.4659 0.3314 0.8752 0.124 Uiso 1 1 calc R U . . .
C034 C 0.2165(12) 0.8893(11) 0.6624(7) 0.111(7) Uani 1 1 d . . . . .
H53 H 0.2677 0.8561 0.6833 0.166 Uiso 1 1 calc R U . . .
H54 H 0.2110 0.9424 0.6584 0.166 Uiso 1 1 calc R U . . .
H55 H 0.1705 0.8787 0.6839 0.166 Uiso 1 1 calc R U . . .
C035 C 0.1127(12) 0.4638(9) 0.5678(7) 0.100(7) Uani 1 1 d . . . . .
H89 H 0.1590 0.4307 0.5940 0.150 Uiso 1 1 calc R U . . .
H90 H 0.0618 0.4683 0.5887 0.150 Uiso 1 1 calc R U . . .
H91 H 0.1124 0.4421 0.5350 0.150 Uiso 1 1 calc R U . . .
C036 C 0.3689(12) 0.1545(9) 1.0542(7) 0.098(6) Uani 1 1 d . . . . .
H185 H 0.4084 0.1075 1.0765 0.147 Uiso 1 1 calc R U . . .
H186 H 0.3675 0.1967 1.0703 0.147 Uiso 1 1 calc R U . . .
H187 H 0.3147 0.1497 1.0562 0.147 Uiso 1 1 calc R U . . .
C037 C 0.3375(12) 0.4558(9) 0.6022(6) 0.094(6) Uani 1 1 d . . . . .
H92 H 0.2901 0.4549 0.6262 0.141 Uiso 1 1 calc R U . . .
H93 H 0.3822 0.4076 0.6147 0.141 Uiso 1 1 calc R U . . .
H94 H 0.3549 0.4974 0.6062 0.141 Uiso 1 1 calc R U . . .
C038 C 0.4845(9) 0.7903(8) 0.3945(7) 0.079(5) Uani 1 1 d . . . . .
H56 H 0.5383 0.7921 0.4015 0.118 Uiso 1 1 calc R U . . .
H57 H 0.4904 0.7406 0.3882 0.118 Uiso 1 1 calc R U . . .
H58 H 0.4586 0.8301 0.3601 0.118 Uiso 1 1 calc R U . . .
C039 C 0.2870(11) -0.1055(9) 1.0364(7) 0.091(5) Uiso 1 1 d . . . . .
H202 H 0.2352 -0.1096 1.0524 0.137 Uiso 1 1 calc R U . . .
H203 H 0.2889 -0.1072 0.9956 0.137 Uiso 1 1 calc R U . . .
H204 H 0.3324 -0.1478 1.0581 0.137 Uiso 1 1 calc R U . . .
C03A C 0.1858(9) 0.7440(9) 0.9915(9) 0.102(7) Uani 1 1 d . . . . .
H150 H 0.1658 0.7532 0.9519 0.154 Uiso 1 1 calc R U . . .
H151 H 0.1489 0.7256 1.0190 0.154 Uiso 1 1 calc R U . . .
H152 H 0.1877 0.7913 0.9980 0.154 Uiso 1 1 calc R U . . .
C03B C 0.1276(12) 0.4296(9) 0.3739(8) 0.103(7) Uani 1 1 d . . . . .
H95 H 0.0781 0.4586 0.3908 0.154 Uiso 1 1 calc R U . . .
H96 H 0.1153 0.3936 0.3567 0.154 Uiso 1 1 calc R U . . .
H97 H 0.1700 0.4019 0.4043 0.154 Uiso 1 1 calc R U . . .
C03C C 0.3985(9) 0.4723(8) 0.4785(7) 0.089(5) Uani 1 1 d . . . . .
H98 H 0.3831 0.4800 0.4380 0.134 Uiso 1 1 calc R U . . .
H99 H 0.4160 0.5140 0.4822 0.134 Uiso 1 1 calc R U . . .
H100 H 0.4433 0.4241 0.4908 0.134 Uiso 1 1 calc R U . . .
C03D C 0.4533(10) 0.7636(8) 0.6161(7) 0.096(6) Uani 1 1 d . . . . .
H59 H 0.4147 0.7434 0.6403 0.144 Uiso 1 1 calc R U . . .
H60 H 0.4702 0.7381 0.5845 0.144 Uiso 1 1 calc R U . . .
H61 H 0.5013 0.7548 0.6398 0.144 Uiso 1 1 calc R U . . .
C03E C 0.0935(10) -0.0165(8) 1.0602(7) 0.085(5) Uiso 1 1 d . . . . .
H205 H 0.1027 -0.0415 1.0282 0.127 Uiso 1 1 calc R U . . .
H206 H 0.1332 -0.0477 1.0917 0.127 Uiso 1 1 calc R U . . .
H207 H 0.0382 -0.0101 1.0743 0.127 Uiso 1 1 calc R U . . .
C03F C 0.2692(12) 0.6860(9) 0.9998(7) 0.087(6) Uani 1 1 d . . . . .
C03G C 0.3891(12) 0.9193(9) 0.6456(6) 0.093(6) Uani 1 1 d . . . . .
H62 H 0.3502 0.9044 0.6732 0.139 Uiso 1 1 calc R U . . .
H63 H 0.4417 0.9049 0.6655 0.139 Uiso 1 1 calc R U . . .
H64 H 0.3683 0.9743 0.6295 0.139 Uiso 1 1 calc R U . . .
C03H C 0.0871(10) 0.1182(9) 1.0981(7) 0.083(5) Uiso 1 1 d . . . . .
H208 H 0.0926 0.1685 1.0874 0.124 Uiso 1 1 calc R U . . .
H209 H 0.0318 0.1227 1.1116 0.124 Uiso 1 1 calc R U . . .
H210 H 0.1269 0.0851 1.1290 0.124 Uiso 1 1 calc R U . . .
C03I C 0.3672(12) 0.7630(9) 0.2145(7) 0.120(8) Uani 1 1 d . . . . .
H101 H 0.3642 0.8008 0.2359 0.179 Uiso 1 1 calc R U . . .
H102 H 0.4223 0.7448 0.1997 0.179 Uiso 1 1 calc R U . . .
H103 H 0.3277 0.7861 0.1820 0.179 Uiso 1 1 calc R U . . .
C03J C 0.3942(11) -0.0152(11) 1.0105(8) 0.112(7) Uiso 1 1 d . . . . .
H211 H 0.3917 -0.0125 0.9691 0.169 Uiso 1 1 calc R U . . .
H212 H 0.4075 0.0281 1.0157 0.169 Uiso 1 1 calc R U . . .
H213 H 0.4364 -0.0624 1.0298 0.169 Uiso 1 1 calc R U . . .
C03K C 0.2956(11) 0.3790(8) 0.5184(8) 0.107(7) Uani 1 1 d . . . . .
H104 H 0.2494 0.3717 0.5416 0.161 Uiso 1 1 calc R U . . .
H105 H 0.2851 0.3825 0.4778 0.161 Uiso 1 1 calc R U . . .
H106 H 0.3452 0.3360 0.5327 0.161 Uiso 1 1 calc R U . . .
C03L C 0.3494(12) 0.6114(9) 0.2235(8) 0.110(7) Uani 1 1 d . . . . .
H107 H 0.3070 0.6333 0.1929 0.165 Uiso 1 1 calc R U . . .
H108 H 0.4032 0.5961 0.2063 0.165 Uiso 1 1 calc R U . . .
H109 H 0.3411 0.5669 0.2500 0.165 Uiso 1 1 calc R U . . .
C03M C 0.3865(13) 0.1141(9) 0.7367(7) 0.116(8) Uani 1 1 d . . . . .
H214 H 0.3504 0.1392 0.7023 0.174 Uiso 1 1 calc R U . . .
H215 H 0.4432 0.0963 0.7248 0.174 Uiso 1 1 calc R U . . .
H216 H 0.3719 0.0708 0.7593 0.174 Uiso 1 1 calc R U . . .
C03N C 0.3270(12) 1.1005(11) 0.2302(6) 0.104(7) Uani 1 1 d . . . . .
H65 H 0.3770 1.1071 0.2124 0.156 Uiso 1 1 calc R U . . .
H66 H 0.3211 1.0547 0.2234 0.156 Uiso 1 1 calc R U . . .
H67 H 0.2799 1.1447 0.2131 0.156 Uiso 1 1 calc R U . . .
C03O C 0.1879(16) 0.2541(10) 0.6847(7) 0.152(12) Uani 1 1 d . . . . .
H217 H 0.2404 0.2523 0.6669 0.228 Uiso 1 1 calc R U . . .
H218 H 0.1832 0.2035 0.6935 0.228 Uiso 1 1 calc R U . . .
H219 H 0.1435 0.2898 0.6579 0.228 Uiso 1 1 calc R U . . .
C03P C 0.3294(13) 0.7265(10) 0.9602(9) 0.118(8) Uani 1 1 d . . . . .
H153 H 0.3118 0.7412 0.9195 0.178 Uiso 1 1 calc R U . . .
H154 H 0.3270 0.7717 0.9727 0.178 Uiso 1 1 calc R U . . .
H155 H 0.3856 0.6909 0.9648 0.178 Uiso 1 1 calc R U . . .
C03Q C 0.2303(13) 0.4346(11) 0.3058(10) 0.131(9) Uani 1 1 d . . . . .
H110 H 0.2520 0.4670 0.2755 0.196 Uiso 1 1 calc R U . . .
H111 H 0.2714 0.4068 0.3371 0.196 Uiso 1 1 calc R U . . .
H112 H 0.2167 0.3985 0.2895 0.196 Uiso 1 1 calc R U . . .
C03R C 0.1641(13) 0.5093(12) 1.1240(8) 0.139(9) Uani 1 1 d . . . . .
H156 H 0.1542 0.5549 1.0921 0.209 Uiso 1 1 calc R U . . .
H157 H 0.1135 0.5116 1.1449 0.209 Uiso 1 1 calc R U . . .
H158 H 0.2063 0.5065 1.1505 0.209 Uiso 1 1 calc R U . . .
C03S C 0.3270(11) 0.5674(11) 0.7233(6) 0.111(7) Uani 1 1 d . . . . .
H159 H 0.3153 0.5204 0.7277 0.166 Uiso 1 1 calc R U . . .
H160 H 0.2830 0.6100 0.7004 0.166 Uiso 1 1 calc R U . . .
H161 H 0.3787 0.5633 0.7036 0.166 Uiso 1 1 calc R U . . .
C03T C 0.4073(12) 0.2628(9) 0.7400(8) 0.111(8) Uani 1 1 d . . . . .
H220 H 0.3702 0.2913 0.7065 0.166 Uiso 1 1 calc R U . . .
H221 H 0.4057 0.2963 0.7650 0.166 Uiso 1 1 calc R U . . .
H222 H 0.4629 0.2429 0.7266 0.166 Uiso 1 1 calc R U . . .
C03U C 0.3569(12) 0.6733(9) 0.7902(10) 0.149(10) Uani 1 1 d . . . . .
H162 H 0.3117 0.7166 0.7693 0.223 Uiso 1 1 calc R U . . .
H163 H 0.3634 0.6795 0.8289 0.223 Uiso 1 1 calc R U . . .
H164 H 0.4074 0.6707 0.7690 0.223 Uiso 1 1 calc R U . . .
C03V C 0.2181(13) 0.3376(13) 1.1499(8) 0.151(10) Uani 1 1 d . . . . .
H165 H 0.2655 0.3313 1.1731 0.227 Uiso 1 1 calc R U . . .
H166 H 0.1699 0.3440 1.1740 0.227 Uiso 1 1 calc R U . . .
H167 H 0.2285 0.2926 1.1349 0.227 Uiso 1 1 calc R U . . .
C03W C 0.4436(13) 0.1301(9) 0.8430(9) 0.140(10) Uani 1 1 d . . . . .
H223 H 0.4404 0.1632 0.8687 0.211 Uiso 1 1 calc R U . . .
H224 H 0.4282 0.0866 0.8641 0.211 Uiso 1 1 calc R U . . .
H225 H 0.4995 0.1121 0.8296 0.211 Uiso 1 1 calc R U . . .
C03X C 0.0860(15) 0.5259(10) 0.2835(8) 0.143(10) Uani 1 1 d . . . . .
H113 H 0.0390 0.5560 0.3018 0.214 Uiso 1 1 calc R U . . .
H114 H 0.1040 0.5596 0.2518 0.214 Uiso 1 1 calc R U . . .
H115 H 0.0705 0.4899 0.2683 0.214 Uiso 1 1 calc R U . . .
C03Y C 0.2608(15) -0.0700(11) 0.8195(12) 0.182(13) Uani 1 1 d . . . . .
H226 H 0.2934 -0.0433 0.7941 0.273 Uiso 1 1 calc R U . . .
H227 H 0.2909 -0.0986 0.8560 0.273 Uiso 1 1 calc R U . . .
H228 H 0.2495 -0.1050 0.8005 0.273 Uiso 1 1 calc R U . . .
C03Z C 0.1372(17) -0.0561(15) 0.8684(10) 0.193(15) Uani 1 1 d . . . . .
H229 H 0.0853 -0.0199 0.8766 0.289 Uiso 1 1 calc R U . . .
H230 H 0.1264 -0.0912 0.8493 0.289 Uiso 1 1 calc R U . . .
H231 H 0.1678 -0.0848 0.9048 0.289 Uiso 1 1 calc R U . . .
C040 C 0.137(2) 0.0243(12) 0.7743(11) 0.27(2) Uani 1 1 d . . . . .
H232 H 0.1676 0.0524 0.7480 0.405 Uiso 1 1 calc R U . . .
H233 H 0.1288 -0.0134 0.7568 0.405 Uiso 1 1 calc R U . . .
H234 H 0.0839 0.0596 0.7814 0.405 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
Si01 O2 1.670(8) . ?
Si01 C02K 1.878(14) . ?
Si01 C00V 1.880(13) . ?
Si01 C00Q 1.940(12) . ?
Si02 C01O 1.829(13) . ?
Si02 C020 1.835(13) . ?
Si02 C028 1.866(14) . ?
Si02 C00P 1.872(13) . ?
Si03 O1 1.690(8) . ?
Si03 C01M 1.867(13) . ?
Si03 C00Z 1.888(13) . ?
Si03 C012 1.912(12) . ?
Si04 O4 1.709(9) . ?
Si04 C01K 1.835(14) . ?
Si04 C014 1.864(12) . ?
Si04 C00U 1.889(12) . ?
Si05 C01U 1.816(13) . ?
Si05 C02B 1.867(13) . ?
Si05 C02J 1.891(14) . ?
Si05 C00W 1.906(12) . ?
Si06 O3 1.705(9) . ?
Si06 C02D 1.826(17) . ?
Si06 C00T 1.847(12) . ?
Si06 C00R 1.889(12) . ?
Si07 C02A 1.814(14) . ?
Si07 C032 1.837(14) . ?
Si07 C02W 1.878(13) . ?
Si07 C01J 1.904(15) . ?
Si08 C03N 1.854(15) . ?
Si08 C00P 1.865(12) . ?
Si08 C02Z 1.888(14) . ?
Si08 C02H 1.894(16) . ?
Si09 C03H 1.845(15) . ?
Si09 C03E 1.852(15) . ?
Si09 C026 1.880(15) . ?
Si09 C01D 1.907(12) . ?
Si0A C03U 1.868(16) . ?
Si0A C01L 1.877(14) . ?
Si0A C03S 1.881(16) . ?
Si0A C00W 1.886(12) . ?
Si0B C030 1.824(15) . ?
Si0B C02P 1.855(15) . ?
Si0B C031 1.874(13) . ?
Si0B C01R 1.923(14) . ?
Si0C C029 1.840(17) . ?
Si0C C035 1.854(15) . ?
Si0C C01C 1.884(13) . ?
Si0C C02V 1.885(13) . ?
Si0D C034 1.849(16) . ?
Si0D C01X 1.852(15) . ?
Si0D C01S 1.886(12) . ?
Si0D C02R 1.896(14) . ?
Si0E C03J 1.829(18) . ?
Si0E C02Q 1.841(17) . ?
Si0E C039 1.894(16) . ?
Si0E C01D 1.905(14) . ?
Si0F C03C 1.854(16) . ?
Si0F C037 1.868(14) . ?
Si0F C03K 1.909(16) . ?
Si0F C01C 1.933(14) . ?
Si0G C02I 1.846(15) . ?
Si0G C03D 1.899(15) . ?
Si0G C03G 1.899(15) . ?
Si0G C01S 1.924(13) . ?
Si0H C03L 1.826(18) . ?
Si0H C02X 1.842(17) . ?
Si0H C03I 1.864(15) . ?
Si0H C01J 1.874(13) . ?
Si0I C03O 1.818(15) . ?
Si0I C02T 1.832(18) . ?
Si0I C02S 1.889(14) . ?
Si0I C01P 1.921(16) . ?
Si0J C03V 1.748(19) . ?
Si0J C02O 1.813(15) . ?
Si0J C01R 1.897(13) . ?
Si0J C03R 1.996(18) . ?
Si0K C03W 1.80(2) . ?
Si0K C03M 1.853(17) . ?
Si0K C03T 1.868(15) . ?
Si0K C01P 1.883(14) . ?
O1 H68 0.8400 . ?
O2 H235 0.8400 . ?
O3 C01P 1.504(15) . ?
O4 C01J 1.544(15) . ?
C00P C010 1.539(17) . ?
C00P H116 1.0000 . ?
C00Q C00Y 1.396(16) . ?
C00Q C019 1.433(17) . ?
C00R C013 1.391(17) . ?
C00R C00S 1.412(15) . ?
C00S C018 1.423(17) . ?
C00S C01D 1.513(16) . ?
C00T C00V 1.339(15) . ?
C00T C015 1.562(17) . ?
C00U C011 1.401(17) . ?
C00U C00X 1.431(15) . ?
C00V C01H 1.538(17) . ?
C00W C00Y 1.532(17) . ?
C00W H117 1.0000 . ?
C00X C01F 1.404(18) . ?
C00X C01C 1.546(17) . ?
C00Y C01G 1.409(17) . ?
C00Z C014 1.356(16) . ?
C00Z C01A 1.552(17) . ?
C010 C012 1.393(16) . ?
C010 C016 1.461(17) . ?
C011 C01B 1.387(17) . ?
C011 C01J 1.529(16) . ?
C012 C017 1.459(17) . ?
C013 C01N 1.375(18) . ?
C013 C01P 1.529(17) . ?
C014 C01I 1.535(16) . ?
C015 C02F 1.527(18) . ?
C015 H168 0.9900 . ?
C015 H169 0.9900 . ?
C016 C025 1.395(19) . ?
C016 H1 0.9500 . ?
C017 C01Y 1.373(17) . ?
C017 C01S 1.503(17) . ?
C018 C022 1.346(18) . ?
C018 H188 0.9500 . ?
C019 C01E 1.418(18) . ?
C019 C01R 1.505(16) . ?
C01A C01Z 1.544(18) . ?
C01A H2 0.9900 . ?
C01A H3 0.9900 . ?
C01B C01T 1.421(17) . ?
C01B H69 0.9500 . ?
C01C H118 1.0000 . ?
C01D H236 1.0000 . ?
C01E C021 1.369(18) . ?
C01E H119 0.9500 . ?
C01F C01T 1.373(18) . ?
C01F H70 0.9500 . ?
C01G C021 1.380(19) . ?
C01G H120 0.9500 . ?
C01H C023 1.532(18) . ?
C01H H170 0.9900 . ?
C01H H171 0.9900 . ?
C01I C01Q 1.545(17) . ?
C01I H4 0.9900 . ?
C01I H5 0.9900 . ?
C01K C01M 1.348(16) . ?
C01K C01V 1.541(17) . ?
C01L H121 0.9800 . ?
C01L H122 0.9800 . ?
C01L H123 0.9800 . ?
C01M C02N 1.536(18) . ?
C01N C022 1.408(17) . ?
C01N H189 0.9500 . ?
C01O H6 0.9800 . ?
C01O H7 0.9800 . ?
C01O H8 0.9800 . ?
C01Q H9 0.9800 . ?
C01Q H10 0.9800 . ?
C01Q H11 0.9800 . ?
C01R H124 1.0000 . ?
C01S H125 1.0000 . ?
C01T C02M 1.560(19) . ?
C01U H126 0.9800 . ?
C01U H127 0.9800 . ?
C01U H128 0.9800 . ?
C01V C02C 1.533(18) . ?
C01V H12 0.9900 . ?
C01V H13 0.9900 . ?
C01W C02E 1.50(2) . ?
C01W H14 0.9800 . ?
C01W H15 0.9800 . ?
C01W H16 0.9800 . ?
C01X H17 0.9800 . ?
C01X H18 0.9800 . ?
C01X H19 0.9800 . ?
C01Y C025 1.355(18) . ?
C01Y H20 0.9500 . ?
C01Z H21 0.9800 . ?
C01Z H22 0.9800 . ?
C01Z H23 0.9800 . ?
C020 H24 0.9800 . ?
C020 H25 0.9800 . ?
C020 H26 0.9800 . ?
C021 C03F 1.55(2) . ?
C022 C02G 1.561(19) . ?
C023 H172 0.9800 . ?
C023 H173 0.9800 . ?
C023 H174 0.9800 . ?
C024 C02E 1.52(2) . ?
C024 H27 0.9800 . ?
C024 H28 0.9800 . ?
C024 H29 0.9800 . ?
C025 C02E 1.520(18) . ?
C026 H190 0.9800 . ?
C026 H191 0.9800 . ?
C026 H192 0.9800 . ?
C027 C033 1.525(17) . ?
C027 C02K 1.543(19) . ?
C027 H175 0.9900 . ?
C027 H176 0.9900 . ?
C028 H30 0.9800 . ?
C028 H31 0.9800 . ?
C028 H32 0.9800 . ?
C029 H71 0.9800 . ?
C029 H72 0.9800 . ?
C029 H73 0.9800 . ?
C02A H74 0.9800 . ?
C02A H75 0.9800 . ?
C02A H76 0.9800 . ?
C02B H129 0.9800 . ?
C02B H130 0.9800 . ?
C02B H131 0.9800 . ?
C02C H33 0.9800 . ?
C02C H34 0.9800 . ?
C02C H35 0.9800 . ?
C02D C02K 1.336(17) . ?
C02D C02U 1.56(2) . ?
C02E C02L 1.60(2) . ?
C02F H177 0.9800 . ?
C02F H178 0.9800 . ?
C02F H179 0.9800 . ?
C02G C03Z 1.45(2) . ?
C02G C03Y 1.45(2) . ?
C02G C040 1.51(3) . ?
C02H H36 0.9800 . ?
C02H H37 0.9800 . ?
C02H H38 0.9800 . ?
C02I H39 0.9800 . ?
C02I H40 0.9800 . ?
C02I H41 0.9800 . ?
C02J H132 0.9800 . ?
C02J H133 0.9800 . ?
C02J H134 0.9800 . ?
C02L H42 0.9800 . ?
C02L H43 0.9800 . ?
C02L H44 0.9800 . ?
C02M C03Q 1.47(2) . ?
C02M C03B 1.471(19) . ?
C02M C03X 1.55(2) . ?
C02N C038 1.543(17) . ?
C02N H45 0.9900 . ?
C02N H46 0.9900 . ?
C02O H135 0.9800 . ?
C02O H136 0.9800 . ?
C02O H137 0.9800 . ?
C02P H138 0.9800 . ?
C02P H139 0.9800 . ?
C02P H140 0.9800 . ?
C02Q H193 0.9800 . ?
C02Q H194 0.9800 . ?
C02Q H195 0.9800 . ?
C02R H47 0.9800 . ?
C02R H48 0.9800 . ?
C02R H49 0.9800 . ?
C02S H196 0.9800 . ?
C02S H197 0.9800 . ?
C02S H198 0.9800 . ?
C02T H199 0.9800 . ?
C02T H200 0.9800 . ?
C02T H201 0.9800 . ?
C02U C036 1.54(2) . ?
C02U H180 0.9900 . ?
C02U H181 0.9900 . ?
C02V H77 0.9800 . ?
C02V H78 0.9800 . ?
C02V H79 0.9800 . ?
C02W H80 0.9800 . ?
C02W H81 0.9800 . ?
C02W H82 0.9800 . ?
C02X H83 0.9800 . ?
C02X H84 0.9800 . ?
C02X H85 0.9800 . ?
C02Y C03F 1.48(2) . ?
C02Y H141 0.9800 . ?
C02Y H142 0.9800 . ?
C02Y H143 0.9800 . ?
C02Z H50 0.9800 . ?
C02Z H51 0.9800 . ?
C02Z H52 0.9800 . ?
C030 H144 0.9800 . ?
C030 H145 0.9800 . ?
C030 H146 0.9800 . ?
C031 H147 0.9800 . ?
C031 H148 0.9800 . ?
C031 H149 0.9800 . ?
C032 H86 0.9800 . ?
C032 H87 0.9800 . ?
C032 H88 0.9800 . ?
C033 H182 0.9800 . ?
C033 H183 0.9800 . ?
C033 H184 0.9800 . ?
C034 H53 0.9800 . ?
C034 H54 0.9800 . ?
C034 H55 0.9800 . ?
C035 H89 0.9800 . ?
C035 H90 0.9800 . ?
C035 H91 0.9800 . ?
C036 H185 0.9800 . ?
C036 H186 0.9800 . ?
C036 H187 0.9800 . ?
C037 H92 0.9800 . ?
C037 H93 0.9800 . ?
C037 H94 0.9800 . ?
C038 H56 0.9800 . ?
C038 H57 0.9800 . ?
C038 H58 0.9800 . ?
C039 H202 0.9800 . ?
C039 H203 0.9800 . ?
C039 H204 0.9800 . ?
C03A C03F 1.49(2) . ?
C03A H150 0.9800 . ?
C03A H151 0.9800 . ?
C03A H152 0.9800 . ?
C03B H95 0.9800 . ?
C03B H96 0.9800 . ?
C03B H97 0.9800 . ?
C03C H98 0.9800 . ?
C03C H99 0.9800 . ?
C03C H100 0.9800 . ?
C03D H59 0.9800 . ?
C03D H60 0.9800 . ?
C03D H61 0.9800 . ?
C03E H205 0.9800 . ?
C03E H206 0.9800 . ?
C03E H207 0.9800 . ?
C03F C03P 1.64(2) . ?
C03G H62 0.9800 . ?
C03G H63 0.9800 . ?
C03G H64 0.9800 . ?
C03H H208 0.9800 . ?
C03H H209 0.9800 . ?
C03H H210 0.9800 . ?
C03I H101 0.9800 . ?
C03I H102 0.9800 . ?
C03I H103 0.9800 . ?
C03J H211 0.9800 . ?
C03J H212 0.9800 . ?
C03J H213 0.9800 . ?
C03K H104 0.9800 . ?
C03K H105 0.9800 . ?
C03K H106 0.9800 . ?
C03L H107 0.9800 . ?
C03L H108 0.9800 . ?
C03L H109 0.9800 . ?
C03M H214 0.9800 . ?
C03M H215 0.9800 . ?
C03M H216 0.9800 . ?
C03N H65 0.9800 . ?
C03N H66 0.9800 . ?
C03N H67 0.9800 . ?
C03O H217 0.9800 . ?
C03O H218 0.9800 . ?
C03O H219 0.9800 . ?
C03P H153 0.9800 . ?
C03P H154 0.9800 . ?
C03P H155 0.9800 . ?
C03Q H110 0.9800 . ?
C03Q H111 0.9800 . ?
C03Q H112 0.9800 . ?
C03R H156 0.9800 . ?
C03R H157 0.9800 . ?
C03R H158 0.9800 . ?
C03S H159 0.9800 . ?
C03S H160 0.9800 . ?
C03S H161 0.9800 . ?
C03T H220 0.9800 . ?
C03T H221 0.9800 . ?
C03T H222 0.9800 . ?
C03U H162 0.9800 . ?
C03U H163 0.9800 . ?
C03U H164 0.9800 . ?
C03V H165 0.9800 . ?
C03V H166 0.9800 . ?
C03V H167 0.9800 . ?
C03W H223 0.9800 . ?
C03W H224 0.9800 . ?
C03W H225 0.9800 . ?
C03X H113 0.9800 . ?
C03X H114 0.9800 . ?
C03X H115 0.9800 . ?
C03Y H226 0.9800 . ?
C03Y H227 0.9800 . ?
C03Y H228 0.9800 . ?
C03Z H229 0.9800 . ?
C03Z H230 0.9800 . ?
C03Z H231 0.9800 . ?
C040 H232 0.9800 . ?
C040 H233 0.9800 . ?
C040 H234 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
O2 Si01 C02K 103.3(6) . . ?
O2 Si01 C00V 105.6(5) . . ?
C02K Si01 C00V 110.8(6) . . ?
O2 Si01 C00Q 107.8(5) . . ?
C02K Si01 C00Q 114.6(7) . . ?
C00V Si01 C00Q 113.8(5) . . ?
C01O Si02 C020 108.9(7) . . ?
C01O Si02 C028 105.7(6) . . ?
C020 Si02 C028 106.9(7) . . ?
C01O Si02 C00P 112.9(6) . . ?
C020 Si02 C00P 108.0(6) . . ?
C028 Si02 C00P 114.2(6) . . ?
O1 Si03 C01M 101.8(5) . . ?
O1 Si03 C00Z 107.2(5) . . ?
C01M Si03 C00Z 110.1(6) . . ?
O1 Si03 C012 107.1(5) . . ?
C01M Si03 C012 117.6(6) . . ?
C00Z Si03 C012 112.0(5) . . ?
O4 Si04 C01K 103.0(5) . . ?
O4 Si04 C014 103.2(5) . . ?
C01K Si04 C014 109.7(6) . . ?
O4 Si04 C00U 92.1(5) . . ?
C01K Si04 C00U 124.9(6) . . ?
C014 Si04 C00U 117.8(6) . . ?
C01U Si05 C02B 109.8(7) . . ?
C01U Si05 C02J 107.3(7) . . ?
C02B Si05 C02J 104.5(6) . . ?
C01U Si05 C00W 107.3(6) . . ?
C02B Si05 C00W 111.2(6) . . ?
C02J Si05 C00W 116.6(7) . . ?
O3 Si06 C02D 102.5(6) . . ?
O3 Si06 C00T 101.7(5) . . ?
C02D Si06 C00T 108.5(6) . . ?
O3 Si06 C00R 92.2(5) . . ?
C02D Si06 C00R 125.1(6) . . ?
C00T Si06 C00R 119.8(6) . . ?
C02A Si07 C032 108.2(8) . . ?
C02A Si07 C02W 108.9(7) . . ?
C032 Si07 C02W 108.5(7) . . ?
C02A Si07 C01J 110.3(6) . . ?
C032 Si07 C01J 112.6(7) . . ?
C02W Si07 C01J 108.3(7) . . ?
C03N Si08 C00P 106.2(8) . . ?
C03N Si08 C02Z 110.8(8) . . ?
C00P Si08 C02Z 115.3(6) . . ?
C03N Si08 C02H 110.2(8) . . ?
C00P Si08 C02H 109.8(6) . . ?
C02Z Si08 C02H 104.6(8) . . ?
C03H Si09 C03E 105.2(7) . . ?
C03H Si09 C026 111.1(7) . . ?
C03E Si09 C026 105.6(7) . . ?
C03H Si09 C01D 108.1(7) . . ?
C03E Si09 C01D 116.1(7) . . ?
C026 Si09 C01D 110.6(6) . . ?
C03U Si0A C01L 106.6(9) . . ?
C03U Si0A C03S 110.8(10) . . ?
C01L Si0A C03S 107.9(7) . . ?
C03U Si0A C00W 114.6(7) . . ?
C01L Si0A C00W 109.3(6) . . ?
C03S Si0A C00W 107.4(7) . . ?
C030 Si0B C02P 106.9(8) . . ?
C030 Si0B C031 106.1(7) . . ?
C02P Si0B C031 104.2(7) . . ?
C030 Si0B C01R 111.9(7) . . ?
C02P Si0B C01R 112.5(7) . . ?
C031 Si0B C01R 114.5(6) . . ?
C029 Si0C C035 105.6(8) . . ?
C029 Si0C C01C 109.7(6) . . ?
C035 Si0C C01C 116.6(7) . . ?
C029 Si0C C02V 112.0(7) . . ?
C035 Si0C C02V 105.9(7) . . ?
C01C Si0C C02V 107.1(7) . . ?
C034 Si0D C01X 107.0(8) . . ?
C034 Si0D C01S 115.0(7) . . ?
C01X Si0D C01S 109.5(5) . . ?
C034 Si0D C02R 107.1(8) . . ?
C01X Si0D C02R 109.0(8) . . ?
C01S Si0D C02R 109.0(6) . . ?
C03J Si0E C02Q 109.5(9) . . ?
C03J Si0E C039 103.2(8) . . ?
C02Q Si0E C039 106.6(7) . . ?
C03J Si0E C01D 111.6(7) . . ?
C02Q Si0E C01D 109.0(7) . . ?
C039 Si0E C01D 116.6(7) . . ?
C03C Si0F C037 110.2(8) . . ?
C03C Si0F C03K 101.9(8) . . ?
C037 Si0F C03K 106.6(7) . . ?
C03C Si0F C01C 111.5(6) . . ?
C037 Si0F C01C 108.9(7) . . ?
C03K Si0F C01C 117.3(7) . . ?
C02I Si0G C03D 108.4(8) . . ?
C02I Si0G C03G 101.4(8) . . ?
C03D Si0G C03G 108.5(8) . . ?
C02I Si0G C01S 113.6(6) . . ?
C03D Si0G C01S 109.0(7) . . ?
C03G Si0G C01S 115.5(7) . . ?
C03L Si0H C02X 107.2(8) . . ?
C03L Si0H C03I 109.4(8) . . ?
C02X Si0H C03I 107.0(9) . . ?
C03L Si0H C01J 112.5(8) . . ?
C02X Si0H C01J 110.7(6) . . ?
C03I Si0H C01J 109.9(7) . . ?
C03O Si0I C02T 107.5(10) . . ?
C03O Si0I C02S 108.2(7) . . ?
C02T Si0I C02S 110.1(7) . . ?
C03O Si0I C01P 112.6(9) . . ?
C02T Si0I C01P 109.7(7) . . ?
C02S Si0I C01P 108.7(7) . . ?
C03V Si0J C02O 112.3(9) . . ?
C03V Si0J C01R 111.3(8) . . ?
C02O Si0J C01R 110.4(6) . . ?
C03V Si0J C03R 108.2(10) . . ?
C02O Si0J C03R 101.9(9) . . ?
C01R Si0J C03R 112.4(8) . . ?
C03W Si0K C03M 105.4(9) . . ?
C03W Si0K C03T 109.1(10) . . ?
C03M Si0K C03T 109.8(7) . . ?
C03W Si0K C01P 110.3(8) . . ?
C03M Si0K C01P 112.2(8) . . ?
C03T Si0K C01P 109.9(7) . . ?
Si03 O1 H68 109.5 . . ?
Si01 O2 H235 109.5 . . ?
C01P O3 Si06 116.6(7) . . ?
C01J O4 Si04 117.3(7) . . ?
C010 C00P Si08 106.4(9) . . ?
C010 C00P Si02 116.0(8) . . ?
Si08 C00P Si02 117.6(6) . . ?
C010 C00P H116 105.2 . . ?
Si08 C00P H116 105.2 . . ?
Si02 C00P H116 105.2 . . ?
C00Y C00Q C019 116.9(11) . . ?
C00Y C00Q Si01 121.1(10) . . ?
C019 C00Q Si01 122.0(9) . . ?
C013 C00R C00S 117.6(11) . . ?
C013 C00R Si06 107.1(8) . . ?
C00S C00R Si06 134.9(10) . . ?
C00R C00S C018 118.7(11) . . ?
C00R C00S C01D 123.8(12) . . ?
C018 C00S C01D 117.4(11) . . ?
C00V C00T C015 120.5(11) . . ?
C00V C00T Si06 119.3(9) . . ?
C015 C00T Si06 119.7(9) . . ?
C011 C00U C00X 115.7(11) . . ?
C011 C00U Si04 107.2(8) . . ?
C00X C00U Si04 136.9(9) . . ?
C00T C00V C01H 121.9(12) . . ?
C00T C00V Si01 120.8(9) . . ?
C01H C00V Si01 117.2(9) . . ?
C00Y C00W Si0A 108.7(9) . . ?
C00Y C00W Si05 113.8(8) . . ?
Si0A C00W Si05 117.1(6) . . ?
C00Y C00W H117 105.4 . . ?
Si0A C00W H117 105.4 . . ?
Si05 C00W H117 105.4 . . ?
C01F C00X C00U 121.1(11) . . ?
C01F C00X C01C 117.4(10) . . ?
C00U C00X C01C 121.4(12) . . ?
C00Q C00Y C01G 120.4(12) . . ?
C00Q C00Y C00W 127.8(11) . . ?
C01G C00Y C00W 111.7(11) . . ?
C014 C00Z C01A 121.4(11) . . ?
C014 C00Z Si03 123.4(9) . . ?
C01A C00Z Si03 114.9(8) . . ?
C012 C010 C016 120.3(12) . . ?
C012 C010 C00P 127.1(11) . . ?
C016 C010 C00P 112.6(11) . . ?
C01B C011 C00U 121.6(11) . . ?
C01B C011 C01J 118.0(12) . . ?
C00U C011 C01J 120.3(12) . . ?
C010 C012 C017 117.1(11) . . ?
C010 C012 Si03 124.8(10) . . ?
C017 C012 Si03 117.9(9) . . ?
C01N C013 C00R 120.8(12) . . ?
C01N C013 C01P 120.3(12) . . ?
C00R C013 C01P 118.8(12) . . ?
C00Z C014 C01I 121.8(11) . . ?
C00Z C014 Si04 116.4(9) . . ?
C01I C014 Si04 121.2(9) . . ?
C02F C015 C00T 110.5(12) . . ?
C02F C015 H168 109.6 . . ?
C00T C015 H168 109.6 . . ?
C02F C015 H169 109.6 . . ?
C00T C015 H169 109.6 . . ?
H168 C015 H169 108.1 . . ?
C025 C016 C010 120.7(12) . . ?
C025 C016 H1 119.6 . . ?
C010 C016 H1 119.6 . . ?
C01Y C017 C012 118.8(12) . . ?
C01Y C017 C01S 114.6(12) . . ?
C012 C017 C01S 126.5(12) . . ?
C022 C018 C00S 124.1(12) . . ?
C022 C018 H188 117.9 . . ?
C00S C018 H188 117.9 . . ?
C01E C019 C00Q 119.4(11) . . ?
C01E C019 C01R 115.4(12) . . ?
C00Q C019 C01R 125.1(12) . . ?
C01Z C01A C00Z 111.6(10) . . ?
C01Z C01A H2 109.3 . . ?
C00Z C01A H2 109.3 . . ?
C01Z C01A H3 109.3 . . ?
C00Z C01A H3 109.3 . . ?
H2 C01A H3 108.0 . . ?
C011 C01B C01T 122.9(13) . . ?
C011 C01B H69 118.5 . . ?
C01T C01B H69 118.5 . . ?
C00X C01C Si0C 113.5(9) . . ?
C00X C01C Si0F 107.5(8) . . ?
Si0C C01C Si0F 113.0(6) . . ?
C00X C01C H118 107.5 . . ?
Si0C C01C H118 107.5 . . ?
Si0F C01C H118 107.5 . . ?
C00S C01D Si0E 111.0(8) . . ?
C00S C01D Si09 113.2(10) . . ?
Si0E C01D Si09 112.1(6) . . ?
C00S C01D H236 106.7 . . ?
Si0E C01D H236 106.7 . . ?
Si09 C01D H236 106.7 . . ?
C021 C01E C019 123.5(14) . . ?
C021 C01E H119 118.2 . . ?
C019 C01E H119 118.2 . . ?
C01T C01F C00X 123.0(12) . . ?
C01T C01F H70 118.5 . . ?
C00X C01F H70 118.5 . . ?
C021 C01G C00Y 123.7(13) . . ?
C021 C01G H120 118.2 . . ?
C00Y C01G H120 118.2 . . ?
C023 C01H C00V 109.4(11) . . ?
C023 C01H H170 109.8 . . ?
C00V C01H H170 109.8 . . ?
C023 C01H H171 109.8 . . ?
C00V C01H H171 109.8 . . ?
H170 C01H H171 108.2 . . ?
C014 C01I C01Q 109.8(11) . . ?
C014 C01I H4 109.7 . . ?
C01Q C01I H4 109.7 . . ?
C014 C01I H5 109.7 . . ?
C01Q C01I H5 109.7 . . ?
H4 C01I H5 108.2 . . ?
C011 C01J O4 102.7(10) . . ?
C011 C01J Si0H 110.6(9) . . ?
O4 C01J Si0H 102.8(8) . . ?
C011 C01J Si07 112.5(10) . . ?
O4 C01J Si07 105.4(7) . . ?
Si0H C01J Si07 120.6(7) . . ?
C01M C01K C01V 122.3(12) . . ?
C01M C01K Si04 119.1(10) . . ?
C01V C01K Si04 118.3(9) . . ?
Si0A C01L H121 109.5 . . ?
Si0A C01L H122 109.5 . . ?
H121 C01L H122 109.5 . . ?
Si0A C01L H123 109.5 . . ?
H121 C01L H123 109.5 . . ?
H122 C01L H123 109.5 . . ?
C01K C01M C02N 122.2(12) . . ?
C01K C01M Si03 121.8(11) . . ?
C02N C01M Si03 116.0(9) . . ?
C013 C01N C022 123.3(13) . . ?
C013 C01N H189 118.4 . . ?
C022 C01N H189 118.4 . . ?
Si02 C01O H6 109.5 . . ?
Si02 C01O H7 109.5 . . ?
H6 C01O H7 109.5 . . ?
Si02 C01O H8 109.5 . . ?
H6 C01O H8 109.5 . . ?
H7 C01O H8 109.5 . . ?
O3 C01P C013 104.7(10) . . ?
O3 C01P Si0K 103.5(9) . . ?
C013 C01P Si0K 111.2(9) . . ?
O3 C01P Si0I 104.6(8) . . ?
C013 C01P Si0I 111.0(10) . . ?
Si0K C01P Si0I 120.2(7) . . ?
C01I C01Q H9 109.5 . . ?
C01I C01Q H10 109.5 . . ?
H9 C01Q H10 109.5 . . ?
C01I C01Q H11 109.5 . . ?
H9 C01Q H11 109.5 . . ?
H10 C01Q H11 109.5 . . ?
C019 C01R Si0J 111.1(10) . . ?
C019 C01R Si0B 111.7(9) . . ?
Si0J C01R Si0B 112.7(6) . . ?
C019 C01R H124 107.0 . . ?
Si0J C01R H124 107.0 . . ?
Si0B C01R H124 107.0 . . ?
C017 C01S Si0D 111.6(9) . . ?
C017 C01S Si0G 111.3(9) . . ?
Si0D C01S Si0G 115.3(6) . . ?
C017 C01S H125 106.0 . . ?
Si0D C01S H125 106.0 . . ?
Si0G C01S H125 106.0 . . ?
C01F C01T C01B 115.5(13) . . ?
C01F C01T C02M 121.1(12) . . ?
C01B C01T C02M 123.5(13) . . ?
Si05 C01U H126 109.5 . . ?
Si05 C01U H127 109.5 . . ?
H126 C01U H127 109.5 . . ?
Si05 C01U H128 109.5 . . ?
H126 C01U H128 109.5 . . ?
H127 C01U H128 109.5 . . ?
C02C C01V C01K 110.9(11) . . ?
C02C C01V H12 109.5 . . ?
C01K C01V H12 109.5 . . ?
C02C C01V H13 109.5 . . ?
C01K C01V H13 109.5 . . ?
H12 C01V H13 108.1 . . ?
C02E C01W H14 109.5 . . ?
C02E C01W H15 109.5 . . ?
H14 C01W H15 109.5 . . ?
C02E C01W H16 109.5 . . ?
H14 C01W H16 109.5 . . ?
H15 C01W H16 109.5 . . ?
Si0D C01X H17 109.5 . . ?
Si0D C01X H18 109.5 . . ?
H17 C01X H18 109.5 . . ?
Si0D C01X H19 109.5 . . ?
H17 C01X H19 109.5 . . ?
H18 C01X H19 109.5 . . ?
C025 C01Y C017 125.9(14) . . ?
C025 C01Y H20 117.1 . . ?
C017 C01Y H20 117.1 . . ?
C01A C01Z H21 109.5 . . ?
C01A C01Z H22 109.5 . . ?
H21 C01Z H22 109.5 . . ?
C01A C01Z H23 109.5 . . ?
H21 C01Z H23 109.5 . . ?
H22 C01Z H23 109.5 . . ?
Si02 C020 H24 109.5 . . ?
Si02 C020 H25 109.5 . . ?
H24 C020 H25 109.5 . . ?
Si02 C020 H26 109.5 . . ?
H24 C020 H26 109.5 . . ?
H25 C020 H26 109.5 . . ?
C01E C021 C01G 116.0(14) . . ?
C01E C021 C03F 121.4(15) . . ?
C01G C021 C03F 122.6(13) . . ?
C018 C022 C01N 115.4(13) . . ?
C018 C022 C02G 122.1(13) . . ?
C01N C022 C02G 122.5(14) . . ?
C01H C023 H172 109.5 . . ?
C01H C023 H173 109.5 . . ?
H172 C023 H173 109.5 . . ?
C01H C023 H174 109.5 . . ?
H172 C023 H174 109.5 . . ?
H173 C023 H174 109.5 . . ?
C02E C024 H27 109.5 . . ?
C02E C024 H28 109.5 . . ?
H27 C024 H28 109.5 . . ?
C02E C024 H29 109.5 . . ?
H27 C024 H29 109.5 . . ?
H28 C024 H29 109.5 . . ?
C01Y C025 C016 116.9(13) . . ?
C01Y C025 C02E 122.4(14) . . ?
C016 C025 C02E 120.7(13) . . ?
Si09 C026 H190 109.5 . . ?
Si09 C026 H191 109.5 . . ?
H190 C026 H191 109.5 . . ?
Si09 C026 H192 109.5 . . ?
H190 C026 H192 109.5 . . ?
H191 C026 H192 109.5 . . ?
C033 C027 C02K 110.1(13) . . ?
C033 C027 H175 109.6 . . ?
C02K C027 H175 109.6 . . ?
C033 C027 H176 109.6 . . ?
C02K C027 H176 109.6 . . ?
H175 C027 H176 108.1 . . ?
Si02 C028 H30 109.5 . . ?
Si02 C028 H31 109.5 . . ?
H30 C028 H31 109.5 . . ?
Si02 C028 H32 109.5 . . ?
H30 C028 H32 109.5 . . ?
H31 C028 H32 109.5 . . ?
Si0C C029 H71 109.5 . . ?
Si0C C029 H72 109.5 . . ?
H71 C029 H72 109.5 . . ?
Si0C C029 H73 109.5 . . ?
H71 C029 H73 109.5 . . ?
H72 C029 H73 109.5 . . ?
Si07 C02A H74 109.5 . . ?
Si07 C02A H75 109.5 . . ?
H74 C02A H75 109.5 . . ?
Si07 C02A H76 109.5 . . ?
H74 C02A H76 109.5 . . ?
H75 C02A H76 109.5 . . ?
Si05 C02B H129 109.5 . . ?
Si05 C02B H130 109.5 . . ?
H129 C02B H130 109.5 . . ?
Si05 C02B H131 109.5 . . ?
H129 C02B H131 109.5 . . ?
H130 C02B H131 109.5 . . ?
C01V C02C H33 109.5 . . ?
C01V C02C H34 109.5 . . ?
H33 C02C H34 109.5 . . ?
C01V C02C H35 109.5 . . ?
H33 C02C H35 109.5 . . ?
H34 C02C H35 109.5 . . ?
C02K C02D C02U 119.6(15) . . ?
C02K C02D Si06 119.6(12) . . ?
C02U C02D Si06 120.1(10) . . ?
C01W C02E C025 111.4(13) . . ?
C01W C02E C024 112.0(12) . . ?
C025 C02E C024 113.4(13) . . ?
C01W C02E C02L 108.0(13) . . ?
C025 C02E C02L 106.7(12) . . ?
C024 C02E C02L 104.8(13) . . ?
C015 C02F H177 109.5 . . ?
C015 C02F H178 109.5 . . ?
H177 C02F H178 109.5 . . ?
C015 C02F H179 109.5 . . ?
H177 C02F H179 109.5 . . ?
H178 C02F H179 109.5 . . ?
C03Z C02G C03Y 108.5(17) . . ?
C03Z C02G C040 108(2) . . ?
C03Y C02G C040 108.2(19) . . ?
C03Z C02G C022 113.2(13) . . ?
C03Y C02G C022 108.9(15) . . ?
C040 C02G C022 110.2(13) . . ?
Si08 C02H H36 109.5 . . ?
Si08 C02H H37 109.5 . . ?
H36 C02H H37 109.5 . . ?
Si08 C02H H38 109.5 . . ?
H36 C02H H38 109.5 . . ?
H37 C02H H38 109.5 . . ?
Si0G C02I H39 109.5 . . ?
Si0G C02I H40 109.5 . . ?
H39 C02I H40 109.5 . . ?
Si0G C02I H41 109.5 . . ?
H39 C02I H41 109.5 . . ?
H40 C02I H41 109.5 . . ?
Si05 C02J H132 109.5 . . ?
Si05 C02J H133 109.5 . . ?
H132 C02J H133 109.5 . . ?
Si05 C02J H134 109.5 . . ?
H132 C02J H134 109.5 . . ?
H133 C02J H134 109.5 . . ?
C02D C02K C027 124.3(13) . . ?
C02D C02K Si01 120.4(12) . . ?
C027 C02K Si01 115.0(9) . . ?
C02E C02L H42 109.5 . . ?
C02E C02L H43 109.5 . . ?
H42 C02L H43 109.5 . . ?
C02E C02L H44 109.5 . . ?
H42 C02L H44 109.5 . . ?
H43 C02L H44 109.5 . . ?
C03Q C02M C03B 106.4(13) . . ?
C03Q C02M C03X 113.7(16) . . ?
C03B C02M C03X 107.1(17) . . ?
C03Q C02M C01T 107.2(14) . . ?
C03B C02M C01T 113.1(12) . . ?
C03X C02M C01T 109.4(12) . . ?
C01M C02N C038 108.1(13) . . ?
C01M C02N H45 110.1 . . ?
C038 C02N H45 110.1 . . ?
C01M C02N H46 110.1 . . ?
C038 C02N H46 110.1 . . ?
H45 C02N H46 108.4 . . ?
Si0J C02O H135 109.5 . . ?
Si0J C02O H136 109.5 . . ?
H135 C02O H136 109.5 . . ?
Si0J C02O H137 109.5 . . ?
H135 C02O H137 109.5 . . ?
H136 C02O H137 109.5 . . ?
Si0B C02P H138 109.5 . . ?
Si0B C02P H139 109.5 . . ?
H138 C02P H139 109.5 . . ?
Si0B C02P H140 109.5 . . ?
H138 C02P H140 109.5 . . ?
H139 C02P H140 109.5 . . ?
Si0E C02Q H193 109.5 . . ?
Si0E C02Q H194 109.5 . . ?
H193 C02Q H194 109.5 . . ?
Si0E C02Q H195 109.5 . . ?
H193 C02Q H195 109.5 . . ?
H194 C02Q H195 109.5 . . ?
Si0D C02R H47 109.5 . . ?
Si0D C02R H48 109.5 . . ?
H47 C02R H48 109.5 . . ?
Si0D C02R H49 109.5 . . ?
H47 C02R H49 109.5 . . ?
H48 C02R H49 109.5 . . ?
Si0I C02S H196 109.5 . . ?
Si0I C02S H197 109.5 . . ?
H196 C02S H197 109.5 . . ?
Si0I C02S H198 109.5 . . ?
H196 C02S H198 109.5 . . ?
H197 C02S H198 109.5 . . ?
Si0I C02T H199 109.5 . . ?
Si0I C02T H200 109.5 . . ?
H199 C02T H200 109.5 . . ?
Si0I C02T H201 109.5 . . ?
H199 C02T H201 109.5 . . ?
H200 C02T H201 109.5 . . ?
C036 C02U C02D 109.5(14) . . ?
C036 C02U H180 109.8 . . ?
C02D C02U H180 109.8 . . ?
C036 C02U H181 109.8 . . ?
C02D C02U H181 109.8 . . ?
H180 C02U H181 108.2 . . ?
Si0C C02V H77 109.5 . . ?
Si0C C02V H78 109.5 . . ?
H77 C02V H78 109.5 . . ?
Si0C C02V H79 109.5 . . ?
H77 C02V H79 109.5 . . ?
H78 C02V H79 109.5 . . ?
Si07 C02W H80 109.5 . . ?
Si07 C02W H81 109.5 . . ?
H80 C02W H81 109.5 . . ?
Si07 C02W H82 109.5 . . ?
H80 C02W H82 109.5 . . ?
H81 C02W H82 109.5 . . ?
Si0H C02X H83 109.5 . . ?
Si0H C02X H84 109.5 . . ?
H83 C02X H84 109.5 . . ?
Si0H C02X H85 109.5 . . ?
H83 C02X H85 109.5 . . ?
H84 C02X H85 109.5 . . ?
C03F C02Y H141 109.5 . . ?
C03F C02Y H142 109.5 . . ?
H141 C02Y H142 109.5 . . ?
C03F C02Y H143 109.5 . . ?
H141 C02Y H143 109.5 . . ?
H142 C02Y H143 109.5 . . ?
Si08 C02Z H50 109.5 . . ?
Si08 C02Z H51 109.5 . . ?
H50 C02Z H51 109.5 . . ?
Si08 C02Z H52 109.5 . . ?
H50 C02Z H52 109.5 . . ?
H51 C02Z H52 109.5 . . ?
Si0B C030 H144 109.5 . . ?
Si0B C030 H145 109.5 . . ?
H144 C030 H145 109.5 . . ?
Si0B C030 H146 109.5 . . ?
H144 C030 H146 109.5 . . ?
H145 C030 H146 109.5 . . ?
Si0B C031 H147 109.5 . . ?
Si0B C031 H148 109.5 . . ?
H147 C031 H148 109.5 . . ?
Si0B C031 H149 109.5 . . ?
H147 C031 H149 109.5 . . ?
H148 C031 H149 109.5 . . ?
Si07 C032 H86 109.5 . . ?
Si07 C032 H87 109.5 . . ?
H86 C032 H87 109.5 . . ?
Si07 C032 H88 109.5 . . ?
H86 C032 H88 109.5 . . ?
H87 C032 H88 109.5 . . ?
C027 C033 H182 109.5 . . ?
C027 C033 H183 109.5 . . ?
H182 C033 H183 109.5 . . ?
C027 C033 H184 109.5 . . ?
H182 C033 H184 109.5 . . ?
H183 C033 H184 109.5 . . ?
Si0D C034 H53 109.5 . . ?
Si0D C034 H54 109.5 . . ?
H53 C034 H54 109.5 . . ?
Si0D C034 H55 109.5 . . ?
H53 C034 H55 109.5 . . ?
H54 C034 H55 109.5 . . ?
Si0C C035 H89 109.5 . . ?
Si0C C035 H90 109.5 . . ?
H89 C035 H90 109.5 . . ?
Si0C C035 H91 109.5 . . ?
H89 C035 H91 109.5 . . ?
H90 C035 H91 109.5 . . ?
C02U C036 H185 109.5 . . ?
C02U C036 H186 109.5 . . ?
H185 C036 H186 109.5 . . ?
C02U C036 H187 109.5 . . ?
H185 C036 H187 109.5 . . ?
H186 C036 H187 109.5 . . ?
Si0F C037 H92 109.5 . . ?
Si0F C037 H93 109.5 . . ?
H92 C037 H93 109.5 . . ?
Si0F C037 H94 109.5 . . ?
H92 C037 H94 109.5 . . ?
H93 C037 H94 109.5 . . ?
C02N C038 H56 109.5 . . ?
C02N C038 H57 109.5 . . ?
H56 C038 H57 109.5 . . ?
C02N C038 H58 109.5 . . ?
H56 C038 H58 109.5 . . ?
H57 C038 H58 109.5 . . ?
Si0E C039 H202 109.5 . . ?
Si0E C039 H203 109.5 . . ?
H202 C039 H203 109.5 . . ?
Si0E C039 H204 109.5 . . ?
H202 C039 H204 109.5 . . ?
H203 C039 H204 109.5 . . ?
C03F C03A H150 109.5 . . ?
C03F C03A H151 109.5 . . ?
H150 C03A H151 109.5 . . ?
C03F C03A H152 109.5 . . ?
H150 C03A H152 109.5 . . ?
H151 C03A H152 109.5 . . ?
C02M C03B H95 109.5 . . ?
C02M C03B H96 109.5 . . ?
H95 C03B H96 109.5 . . ?
C02M C03B H97 109.5 . . ?
H95 C03B H97 109.5 . . ?
H96 C03B H97 109.5 . . ?
Si0F C03C H98 109.5 . . ?
Si0F C03C H99 109.5 . . ?
H98 C03C H99 109.5 . . ?
Si0F C03C H100 109.5 . . ?
H98 C03C H100 109.5 . . ?
H99 C03C H100 109.5 . . ?
Si0G C03D H59 109.5 . . ?
Si0G C03D H60 109.5 . . ?
H59 C03D H60 109.5 . . ?
Si0G C03D H61 109.5 . . ?
H59 C03D H61 109.5 . . ?
H60 C03D H61 109.5 . . ?
Si09 C03E H205 109.5 . . ?
Si09 C03E H206 109.5 . . ?
H205 C03E H206 109.5 . . ?
Si09 C03E H207 109.5 . . ?
H205 C03E H207 109.5 . . ?
H206 C03E H207 109.5 . . ?
C02Y C03F C03A 113.5(14) . . ?
C02Y C03F C021 115.3(13) . . ?
C03A C03F C021 109.7(15) . . ?
C02Y C03F C03P 101.7(16) . . ?
C03A C03F C03P 106.2(14) . . ?
C021 C03F C03P 109.7(12) . . ?
Si0G C03G H62 109.5 . . ?
Si0G C03G H63 109.5 . . ?
H62 C03G H63 109.5 . . ?
Si0G C03G H64 109.5 . . ?
H62 C03G H64 109.5 . . ?
H63 C03G H64 109.5 . . ?
Si09 C03H H208 109.5 . . ?
Si09 C03H H209 109.5 . . ?
H208 C03H H209 109.5 . . ?
Si09 C03H H210 109.5 . . ?
H208 C03H H210 109.5 . . ?
H209 C03H H210 109.5 . . ?
Si0H C03I H101 109.5 . . ?
Si0H C03I H102 109.5 . . ?
H101 C03I H102 109.5 . . ?
Si0H C03I H103 109.5 . . ?
H101 C03I H103 109.5 . . ?
H102 C03I H103 109.5 . . ?
Si0E C03J H211 109.5 . . ?
Si0E C03J H212 109.5 . . ?
H211 C03J H212 109.5 . . ?
Si0E C03J H213 109.5 . . ?
H211 C03J H213 109.5 . . ?
H212 C03J H213 109.5 . . ?
Si0F C03K H104 109.5 . . ?
Si0F C03K H105 109.5 . . ?
H104 C03K H105 109.5 . . ?
Si0F C03K H106 109.5 . . ?
H104 C03K H106 109.5 . . ?
H105 C03K H106 109.5 . . ?
Si0H C03L H107 109.5 . . ?
Si0H C03L H108 109.5 . . ?
H107 C03L H108 109.5 . . ?
Si0H C03L H109 109.5 . . ?
H107 C03L H109 109.5 . . ?
H108 C03L H109 109.5 . . ?
Si0K C03M H214 109.5 . . ?
Si0K C03M H215 109.5 . . ?
H214 C03M H215 109.5 . . ?
Si0K C03M H216 109.5 . . ?
H214 C03M H216 109.5 . . ?
H215 C03M H216 109.5 . . ?
Si08 C03N H65 109.5 . . ?
Si08 C03N H66 109.5 . . ?
H65 C03N H66 109.5 . . ?
Si08 C03N H67 109.5 . . ?
H65 C03N H67 109.5 . . ?
H66 C03N H67 109.5 . . ?
Si0I C03O H217 109.5 . . ?
Si0I C03O H218 109.5 . . ?
H217 C03O H218 109.5 . . ?
Si0I C03O H219 109.5 . . ?
H217 C03O H219 109.5 . . ?
H218 C03O H219 109.5 . . ?
C03F C03P H153 109.5 . . ?
C03F C03P H154 109.5 . . ?
H153 C03P H154 109.5 . . ?
C03F C03P H155 109.5 . . ?
H153 C03P H155 109.5 . . ?
H154 C03P H155 109.5 . . ?
C02M C03Q H110 109.5 . . ?
C02M C03Q H111 109.5 . . ?
H110 C03Q H111 109.5 . . ?
C02M C03Q H112 109.5 . . ?
H110 C03Q H112 109.5 . . ?
H111 C03Q H112 109.5 . . ?
Si0J C03R H156 109.5 . . ?
Si0J C03R H157 109.5 . . ?
H156 C03R H157 109.5 . . ?
Si0J C03R H158 109.5 . . ?
H156 C03R H158 109.5 . . ?
H157 C03R H158 109.5 . . ?
Si0A C03S H159 109.5 . . ?
Si0A C03S H160 109.5 . . ?
H159 C03S H160 109.5 . . ?
Si0A C03S H161 109.5 . . ?
H159 C03S H161 109.5 . . ?
H160 C03S H161 109.5 . . ?
Si0K C03T H220 109.5 . . ?
Si0K C03T H221 109.5 . . ?
H220 C03T H221 109.5 . . ?
Si0K C03T H222 109.5 . . ?
H220 C03T H222 109.5 . . ?
H221 C03T H222 109.5 . . ?
Si0A C03U H162 109.5 . . ?
Si0A C03U H163 109.5 . . ?
H162 C03U H163 109.5 . . ?
Si0A C03U H164 109.5 . . ?
H162 C03U H164 109.5 . . ?
H163 C03U H164 109.5 . . ?
Si0J C03V H165 109.5 . . ?
Si0J C03V H166 109.5 . . ?
H165 C03V H166 109.5 . . ?
Si0J C03V H167 109.5 . . ?
H165 C03V H167 109.5 . . ?
H166 C03V H167 109.5 . . ?
Si0K C03W H223 109.5 . . ?
Si0K C03W H224 109.5 . . ?
H223 C03W H224 109.5 . . ?
Si0K C03W H225 109.5 . . ?
H223 C03W H225 109.5 . . ?
H224 C03W H225 109.5 . . ?
C02M C03X H113 109.5 . . ?
C02M C03X H114 109.5 . . ?
H113 C03X H114 109.5 . . ?
C02M C03X H115 109.5 . . ?
H113 C03X H115 109.5 . . ?
H114 C03X H115 109.5 . . ?
C02G C03Y H226 109.5 . . ?
C02G C03Y H227 109.5 . . ?
H226 C03Y H227 109.5 . . ?
C02G C03Y H228 109.5 . . ?
H226 C03Y H228 109.5 . . ?
H227 C03Y H228 109.5 . . ?
C02G C03Z H229 109.5 . . ?
C02G C03Z H230 109.5 . . ?
H229 C03Z H230 109.5 . . ?
C02G C03Z H231 109.5 . . ?
H229 C03Z H231 109.5 . . ?
H230 C03Z H231 109.5 . . ?
C02G C040 H232 109.5 . . ?
C02G C040 H233 109.5 . . ?
H232 C040 H233 109.5 . . ?
C02G C040 H234 109.5 . . ?
H232 C040 H234 109.5 . . ?
H233 C040 H234 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
C02D Si06 O3 C01P 132.5(10) . . . . ?
C00T Si06 O3 C01P -115.3(10) . . . . ?
C00R Si06 O3 C01P 5.8(10) . . . . ?
C01K Si04 O4 C01J 132.3(9) . . . . ?
C014 Si04 O4 C01J -113.4(9) . . . . ?
C00U Si04 O4 C01J 5.8(9) . . . . ?
C03N Si08 C00P C010 165.5(9) . . . . ?
C02Z Si08 C00P C010 -71.4(10) . . . . ?
C02H Si08 C00P C010 46.3(10) . . . . ?
C03N Si08 C00P Si02 -62.5(10) . . . . ?
C02Z Si08 C00P Si02 60.6(10) . . . . ?
C02H Si08 C00P Si02 178.4(8) . . . . ?
C01O Si02 C00P C010 -27.6(11) . . . . ?
C020 Si02 C00P C010 -148.1(9) . . . . ?
C028 Si02 C00P C010 93.1(10) . . . . ?
C01O Si02 C00P Si08 -155.2(7) . . . . ?
C020 Si02 C00P Si08 84.3(9) . . . . ?
C028 Si02 C00P Si08 -34.4(10) . . . . ?
O3 Si06 C00R C013 -7.4(10) . . . . ?
C02D Si06 C00R C013 -114.4(11) . . . . ?
C00T Si06 C00R C013 97.4(10) . . . . ?
O3 Si06 C00R C00S -179.6(14) . . . . ?
C02D Si06 C00R C00S 73.4(16) . . . . ?
C00T Si06 C00R C00S -74.8(16) . . . . ?
C013 C00R C00S C018 -0.4(19) . . . . ?
Si06 C00R C00S C018 171.2(11) . . . . ?
C013 C00R C00S C01D 175.5(12) . . . . ?
Si06 C00R C00S C01D -13(2) . . . . ?
O3 Si06 C00T C00V -63.7(11) . . . . ?
C02D Si06 C00T C00V 43.9(11) . . . . ?
C00R Si06 C00T C00V -163.2(9) . . . . ?
O3 Si06 C00T C015 108.2(10) . . . . ?
C02D Si06 C00T C015 -144.3(10) . . . . ?
C00R Si06 C00T C015 8.7(12) . . . . ?
O4 Si04 C00U C011 -5.7(10) . . . . ?
C01K Si04 C00U C011 -113.2(10) . . . . ?
C014 Si04 C00U C011 100.4(10) . . . . ?
O4 Si04 C00U C00X 178.9(15) . . . . ?
C01K Si04 C00U C00X 71.4(16) . . . . ?
C014 Si04 C00U C00X -75.0(16) . . . . ?
C015 C00T C00V C01H -7.3(17) . . . . ?
Si06 C00T C00V C01H 164.5(9) . . . . ?
C015 C00T C00V Si01 176.8(9) . . . . ?
Si06 C00T C00V Si01 -11.4(14) . . . . ?
O2 Si01 C00V C00T 90.8(10) . . . . ?
C02K Si01 C00V C00T -20.4(12) . . . . ?
C00Q Si01 C00V C00T -151.2(9) . . . . ?
O2 Si01 C00V C01H -85.3(10) . . . . ?
C02K Si01 C00V C01H 163.6(10) . . . . ?
C00Q Si01 C00V C01H 32.7(11) . . . . ?
C03U Si0A C00W C00Y -81.4(12) . . . . ?
C01L Si0A C00W C00Y 38.2(10) . . . . ?
C03S Si0A C00W C00Y 155.0(9) . . . . ?
C03U Si0A C00W Si05 49.3(12) . . . . ?
C01L Si0A C00W Si05 168.9(7) . . . . ?
C03S Si0A C00W Si05 -74.3(9) . . . . ?
C011 C00U C00X C01F -5.0(18) . . . . ?
Si04 C00U C00X C01F 170.2(11) . . . . ?
C011 C00U C00X C01C 172.2(12) . . . . ?
Si04 C00U C00X C01C -13(2) . . . . ?
C019 C00Q C00Y C01G -0.3(17) . . . . ?
Si01 C00Q C00Y C01G -178.7(10) . . . . ?
C019 C00Q C00Y C00W -179.5(11) . . . . ?
Si01 C00Q C00Y C00W 2.1(17) . . . . ?
Si0A C00W C00Y C00Q -102.6(12) . . . . ?
Si05 C00W C00Y C00Q 124.9(12) . . . . ?
Si0A C00W C00Y C01G 78.2(12) . . . . ?
Si05 C00W C00Y C01G -54.3(13) . . . . ?
O1 Si03 C00Z C014 93.1(11) . . . . ?
C01M Si03 C00Z C014 -16.8(13) . . . . ?
C012 Si03 C00Z C014 -149.7(10) . . . . ?
O1 Si03 C00Z C01A -80.8(9) . . . . ?
C01M Si03 C00Z C01A 169.3(8) . . . . ?
C012 Si03 C00Z C01A 36.3(10) . . . . ?
Si08 C00P C010 C012 -101.5(13) . . . . ?
Si02 C00P C010 C012 125.5(13) . . . . ?
Si08 C00P C010 C016 80.9(12) . . . . ?
Si02 C00P C010 C016 -52.0(14) . . . . ?
C00X C00U C011 C01B 4.3(19) . . . . ?
Si04 C00U C011 C01B -172.2(11) . . . . ?
C00X C00U C011 C01J -178.7(12) . . . . ?
Si04 C00U C011 C01J 4.7(15) . . . . ?
C016 C010 C012 C017 -4.3(19) . . . . ?
C00P C010 C012 C017 178.3(12) . . . . ?
C016 C010 C012 Si03 170.5(10) . . . . ?
C00P C010 C012 Si03 -6.9(19) . . . . ?
C00S C00R C013 C01N 2(2) . . . . ?
Si06 C00R C013 C01N -172.2(12) . . . . ?
C00S C00R C013 C01P -178.5(13) . . . . ?
Si06 C00R C013 C01P 7.7(16) . . . . ?
C01A C00Z C014 C01I -12.6(18) . . . . ?
Si03 C00Z C014 C01I 173.9(10) . . . . ?
C01A C00Z C014 Si04 159.2(9) . . . . ?
Si03 C00Z C014 Si04 -14.3(15) . . . . ?
O4 Si04 C014 C00Z -64.8(11) . . . . ?
C01K Si04 C014 C00Z 44.5(12) . . . . ?
C00U Si04 C014 C00Z -164.4(9) . . . . ?
O4 Si04 C014 C01I 107.0(11) . . . . ?
C01K Si04 C014 C01I -143.7(10) . . . . ?
C00U Si04 C014 C01I 7.5(13) . . . . ?
C00V C00T C015 C02F -83.9(15) . . . . ?
Si06 C00T C015 C02F 104.3(11) . . . . ?
C012 C010 C016 C025 1(2) . . . . ?
C00P C010 C016 C025 178.3(12) . . . . ?
C010 C012 C017 C01Y 3.1(19) . . . . ?
Si03 C012 C017 C01Y -172.0(10) . . . . ?
C010 C012 C017 C01S -174.2(12) . . . . ?
Si03 C012 C017 C01S 10.6(18) . . . . ?
C00R C00S C018 C022 -2(2) . . . . ?
C01D C00S C018 C022 -178.6(13) . . . . ?
C00Y C00Q C019 C01E 2.4(17) . . . . ?
Si01 C00Q C019 C01E -179.3(10) . . . . ?
C00Y C00Q C019 C01R 179.5(12) . . . . ?
Si01 C00Q C019 C01R -2.2(17) . . . . ?
C014 C00Z C01A C01Z -79.3(15) . . . . ?
Si03 C00Z C01A C01Z 94.7(12) . . . . ?
C00U C011 C01B C01T -1(2) . . . . ?
C01J C011 C01B C01T -178.2(13) . . . . ?
C01F C00X C01C Si0C -60.1(13) . . . . ?
C00U C00X C01C Si0C 122.6(11) . . . . ?
C01F C00X C01C Si0F 65.6(13) . . . . ?
C00U C00X C01C Si0F -111.6(11) . . . . ?
C029 Si0C C01C C00X -23.6(10) . . . . ?
C035 Si0C C01C C00X 96.2(10) . . . . ?
C02V Si0C C01C C00X -145.4(9) . . . . ?
C029 Si0C C01C Si0F -146.4(7) . . . . ?
C035 Si0C C01C Si0F -26.5(11) . . . . ?
C02V Si0C C01C Si0F 91.8(9) . . . . ?
C00R C00S C01D Si0E -110.9(12) . . . . ?
C018 C00S C01D Si0E 65.1(14) . . . . ?
C00R C00S C01D Si09 122.0(12) . . . . ?
C018 C00S C01D Si09 -62.0(13) . . . . ?
C00Q C019 C01E C021 -3(2) . . . . ?
C01R C019 C01E C021 179.6(14) . . . . ?
C00U C00X C01F C01T 3(2) . . . . ?
C01C C00X C01F C01T -174.7(12) . . . . ?
C00Q C00Y C01G C021 -1(2) . . . . ?
C00W C00Y C01G C021 177.9(14) . . . . ?
C00T C00V C01H C023 -81.8(15) . . . . ?
Si01 C00V C01H C023 94.2(12) . . . . ?
C00Z C014 C01I C01Q -82.9(15) . . . . ?
Si04 C014 C01I C01Q 105.7(12) . . . . ?
C01B C011 C01J O4 176.1(11) . . . . ?
C00U C011 C01J O4 -1.0(16) . . . . ?
C01B C011 C01J Si0H -74.7(14) . . . . ?
C00U C011 C01J Si0H 108.2(12) . . . . ?
C01B C011 C01J Si07 63.3(14) . . . . ?
C00U C011 C01J Si07 -113.8(12) . . . . ?
Si04 O4 C01J C011 -4.0(12) . . . . ?
Si04 O4 C01J Si0H -118.9(7) . . . . ?
Si04 O4 C01J Si07 113.9(7) . . . . ?
C03L Si0H C01J C011 61.1(12) . . . . ?
C02X Si0H C01J C011 -58.8(12) . . . . ?
C03I Si0H C01J C011 -176.8(11) . . . . ?
C03L Si0H C01J O4 170.1(8) . . . . ?
C02X Si0H C01J O4 50.2(9) . . . . ?
C03I Si0H C01J O4 -67.7(11) . . . . ?
C03L Si0H C01J Si07 -73.0(10) . . . . ?
C02X Si0H C01J Si07 167.1(7) . . . . ?
C03I Si0H C01J Si07 49.1(11) . . . . ?
O4 Si04 C01K C01M 64.1(12) . . . . ?
C014 Si04 C01K C01M -45.3(12) . . . . ?
C00U Si04 C01K C01M 166.0(10) . . . . ?
O4 Si04 C01K C01V -109.1(10) . . . . ?
C014 Si04 C01K C01V 141.5(10) . . . . ?
C00U Si04 C01K C01V -7.2(13) . . . . ?
C01V C01K C01M C02N 9(2) . . . . ?
Si04 C01K C01M C02N -164.1(10) . . . . ?
C01V C01K C01M Si03 -172.6(10) . . . . ?
Si04 C01K C01M Si03 14.5(16) . . . . ?
O1 Si03 C01M C01K -96.4(12) . . . . ?
C00Z Si03 C01M C01K 17.0(13) . . . . ?
C012 Si03 C01M C01K 147.0(11) . . . . ?
O1 Si03 C01M C02N 82.2(11) . . . . ?
C00Z Si03 C01M C02N -164.3(9) . . . . ?
C012 Si03 C01M C02N -34.3(12) . . . . ?
C00R C013 C01N C022 0(2) . . . . ?
C01P C013 C01N C022 179.9(14) . . . . ?
Si06 O3 C01P C013 -2.5(14) . . . . ?
Si06 O3 C01P Si0K -119.1(7) . . . . ?
Si06 O3 C01P Si0I 114.3(8) . . . . ?
C01N C013 C01P O3 176.0(13) . . . . ?
C00R C013 C01P O3 -3.9(17) . . . . ?
C01N C013 C01P Si0K -72.9(17) . . . . ?
C00R C013 C01P Si0K 107.3(13) . . . . ?
C01N C013 C01P Si0I 63.7(16) . . . . ?
C00R C013 C01P Si0I -116.2(13) . . . . ?
C03W Si0K C01P O3 58.4(11) . . . . ?
C03M Si0K C01P O3 175.6(8) . . . . ?
C03T Si0K C01P O3 -62.0(11) . . . . ?
C03W Si0K C01P C013 -53.5(13) . . . . ?
C03M Si0K C01P C013 63.7(12) . . . . ?
C03T Si0K C01P C013 -173.9(11) . . . . ?
C03W Si0K C01P Si0I 174.4(9) . . . . ?
C03M Si0K C01P Si0I -68.4(10) . . . . ?
C03T Si0K C01P Si0I 54.0(11) . . . . ?
C01E C019 C01R Si0J 73.7(13) . . . . ?
C00Q C019 C01R Si0J -103.5(13) . . . . ?
C01E C019 C01R Si0B -53.1(14) . . . . ?
C00Q C019 C01R Si0B 129.7(11) . . . . ?
C03V Si0J C01R C019 -177.4(12) . . . . ?
C02O Si0J C01R C019 57.2(11) . . . . ?
C03R Si0J C01R C019 -55.8(12) . . . . ?
C03V Si0J C01R Si0B -51.1(12) . . . . ?
C02O Si0J C01R Si0B -176.6(8) . . . . ?
C03R Si0J C01R Si0B 70.4(10) . . . . ?
C01Y C017 C01S Si0D 75.5(13) . . . . ?
C012 C017 C01S Si0D -107.0(13) . . . . ?
C01Y C017 C01S Si0G -54.8(14) . . . . ?
C012 C017 C01S Si0G 122.6(13) . . . . ?
C034 Si0D C01S C017 -99.8(11) . . . . ?
C01X Si0D C01S C017 20.7(11) . . . . ?
C02R Si0D C01S C017 139.9(10) . . . . ?
C034 Si0D C01S Si0G 28.5(11) . . . . ?
C01X Si0D C01S Si0G 149.0(7) . . . . ?
C02R Si0D C01S Si0G -91.8(9) . . . . ?
C00X C01F C01T C01B 1(2) . . . . ?
C00X C01F C01T C02M 179.7(13) . . . . ?
C011 C01B C01T C01F -1(2) . . . . ?
C011 C01B C01T C02M 179.6(13) . . . . ?
C01M C01K C01V C02C 88.1(16) . . . . ?
Si04 C01K C01V C02C -98.9(13) . . . . ?
C012 C017 C01Y C025 2(2) . . . . ?
C01S C017 C01Y C025 179.7(14) . . . . ?
C019 C01E C021 C01G 1(2) . . . . ?
C019 C01E C021 C03F -179.9(14) . . . . ?
C00Y C01G C021 C01E 1(2) . . . . ?
C00Y C01G C021 C03F -177.8(14) . . . . ?
C00S C018 C022 C01N 4(2) . . . . ?
C00S C018 C022 C02G -177.8(13) . . . . ?
C013 C01N C022 C018 -2(2) . . . . ?
C013 C01N C022 C02G 179.1(15) . . . . ?
C017 C01Y C025 C016 -6(2) . . . . ?
C017 C01Y C025 C02E 176.4(14) . . . . ?
C010 C016 C025 C01Y 4(2) . . . . ?
C010 C016 C025 C02E -177.8(13) . . . . ?
O3 Si06 C02D C02K 60.2(15) . . . . ?
C00T Si06 C02D C02K -46.8(15) . . . . ?
C00R Si06 C02D C02K 162.0(12) . . . . ?
O3 Si06 C02D C02U -110.4(13) . . . . ?
C00T Si06 C02D C02U 142.5(12) . . . . ?
C00R Si06 C02D C02U -8.6(17) . . . . ?
C01Y C025 C02E C01W 63(2) . . . . ?
C016 C025 C02E C01W -114.7(16) . . . . ?
C01Y C025 C02E C024 -169.5(14) . . . . ?
C016 C025 C02E C024 13(2) . . . . ?
C01Y C025 C02E C02L -55(2) . . . . ?
C016 C025 C02E C02L 127.6(15) . . . . ?
C018 C022 C02G C03Z 20(3) . . . . ?
C01N C022 C02G C03Z -161.0(19) . . . . ?
C018 C022 C02G C03Y -100.4(19) . . . . ?
C01N C022 C02G C03Y 78(2) . . . . ?
C018 C022 C02G C040 141(2) . . . . ?
C01N C022 C02G C040 -40(3) . . . . ?
C02U C02D C02K C027 13(2) . . . . ?
Si06 C02D C02K C027 -157.8(12) . . . . ?
C02U C02D C02K Si01 -173.0(12) . . . . ?
Si06 C02D C02K Si01 16(2) . . . . ?
C033 C027 C02K C02D 76.9(19) . . . . ?
C033 C027 C02K Si01 -97.6(13) . . . . ?
O2 Si01 C02K C02D -94.9(14) . . . . ?
C00V Si01 C02K C02D 17.8(16) . . . . ?
C00Q Si01 C02K C02D 148.2(13) . . . . ?
O2 Si01 C02K C027 79.8(12) . . . . ?
C00V Si01 C02K C027 -167.5(10) . . . . ?
C00Q Si01 C02K C027 -37.1(13) . . . . ?
C01F C01T C02M C03Q -108.2(17) . . . . ?
C01B C01T C02M C03Q 70.7(19) . . . . ?
C01F C01T C02M C03B 9(2) . . . . ?
C01B C01T C02M C03B -172.3(15) . . . . ?
C01F C01T C02M C03X 128.0(17) . . . . ?
C01B C01T C02M C03X -53(2) . . . . ?
C01K C01M C02N C038 80.4(16) . . . . ?
Si03 C01M C02N C038 -98.3(12) . . . . ?
C02K C02D C02U C036 94.3(18) . . . . ?
Si06 C02D C02U C036 -95.0(15) . . . . ?
C01E C021 C03F C02Y 17(2) . . . . ?
C01G C021 C03F C02Y -164.1(16) . . . . ?
C01E C021 C03F C03A -112.4(19) . . . . ?
C01G C021 C03F C03A 66(2) . . . . ?
C01E C021 C03F C03P 131.3(17) . . . . ?
C01G C021 C03F C03P -50(2) . . . . ?

_refine_diff_density_max         1.312
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.126

