# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_20180118-mitake
_database_code_depnum_ccdc_archive 'CCDC 1826048'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata' 'Waseda University, Japan'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H34 O2 Si2'
_chemical_formula_moiety         'C38 H34 O2 Si2'
_chemical_formula_weight         578.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2379(5)
_cell_length_b                   13.1495(7)
_cell_length_c                   20.9319(11)
_cell_angle_alpha                93.009(7)
_cell_angle_beta                 93.589(7)
_cell_angle_gamma                92.791(7)
_cell_volume                     3078.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23543
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.00
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.956

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28915
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13863
_reflns_number_gt                10267
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2386
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13863
_refine_ls_number_parameters     757
_refine_ls_goodness_of_fit_ref   1.628
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21883(7) 0.57044(7) 0.10106(4) 0.0249(2) Uani 1 1 d . . . . .
Si2 Si 0.31128(8) 0.36498(7) 0.54270(4) 0.0257(2) Uani 1 1 d . . . . .
Si3 Si 0.72883(9) 0.85983(7) 0.02879(4) 0.0299(2) Uani 1 1 d . . . . .
Si4 Si 0.80767(8) 0.06018(8) 0.60244(5) 0.0326(2) Uani 1 1 d . . . . .
O5 O 0.7547(2) 0.4280(2) 0.29805(11) 0.0346(6) Uani 1 1 d . . . . .
O6 O 0.3129(2) -0.09088(19) 0.79839(11) 0.0320(5) Uani 1 1 d . . . . .
O8 O 0.0445(2) 0.6841(2) -0.16731(12) 0.0421(7) Uani 1 1 d . . . . .
O11 O 0.9529(2) 0.2077(3) 0.34773(13) 0.0468(7) Uani 1 1 d . . . . .
C7 C 0.7222(3) 0.7534(2) 0.08317(14) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.3247(3) 0.2518(2) 0.59174(14) 0.0233(6) Uani 1 1 d . . . . .
C10 C 0.8037(3) 0.7439(3) 0.13313(14) 0.0245(6) Uani 1 1 d . . . . .
H10 H 0.8739 0.7876 0.1374 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4517(3) 0.6162(2) 0.13890(14) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.6650(3) 0.7940(3) -0.04698(15) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.4688(3) 0.1337(2) 0.63770(14) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.5477(3) 0.6490(3) -0.09613(15) 0.0254(7) Uani 1 1 d . . . . .
H15 H 0.4931 0.5923 -0.0930 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6553(3) 0.1109(3) 0.58667(15) 0.0261(7) Uani 1 1 d . . . . .
C17 C 0.5326(3) 0.6868(2) 0.02148(15) 0.0221(6) Uani 1 1 d . . . . .
C18 C 0.7855(3) 0.6695(2) 0.17920(14) 0.0234(6) Uani 1 1 d . . . . .
C19 C 0.4950(3) 0.1948(2) 0.52872(15) 0.0234(6) Uani 1 1 d . . . . .
C20 C 0.4148(3) 0.6471(2) 0.02476(15) 0.0227(6) Uani 1 1 d . . . . .
C21 C 0.2516(3) 0.2329(3) 0.63963(14) 0.0257(7) Uani 1 1 d . . . . .
H21 H 0.1860 0.2747 0.6452 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4290(3) 0.1919(2) 0.58521(14) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.5799(3) 0.7132(2) -0.04155(14) 0.0234(6) Uani 1 1 d . . . . .
C25 C 0.2663(3) 0.5690(3) 0.18829(16) 0.0286(7) Uani 1 1 d . . . . .
C26 C 0.4408(3) 0.2317(2) 0.46745(15) 0.0248(7) Uani 1 1 d . . . . .
C27 C 0.3225(3) 0.6552(2) -0.02868(15) 0.0244(6) Uani 1 1 d . . . . .
C28 C 0.8799(3) 0.6436(3) 0.22235(15) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.9543 0.6814 0.2237 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6101(3) 0.6916(2) 0.07868(15) 0.0222(6) Uani 1 1 d . . . . .
C30 C 0.5754(3) 0.6425(2) 0.13440(14) 0.0222(6) Uani 1 1 d . . . . .
C31 C 0.7387(3) 0.2647(3) 0.46929(16) 0.0303(7) Uani 1 1 d . . . . .
H31 H 0.7100 0.3210 0.4930 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3649(3) 0.3140(3) 0.46590(15) 0.0275(7) Uani 1 1 d . . . . .
C33 C 0.3883(3) 0.6020(3) 0.19887(15) 0.0252(7) Uani 1 1 d . . . . .
C34 C 0.8662(3) 0.5652(3) 0.26211(15) 0.0268(7) Uani 1 1 d . . . . .
H34 H 0.9303 0.5486 0.2908 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2586(3) 0.5702(3) -0.05952(15) 0.0267(7) Uani 1 1 d . . . . .
H35 H 0.2782 0.5034 -0.0489 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7564(3) 0.5098(3) 0.25998(15) 0.0260(7) Uani 1 1 d . . . . .
C37 C 0.2700(3) 0.1523(3) 0.68178(14) 0.0256(7) Uani 1 1 d . . . . .
C38 C 0.1818(3) 0.1186(3) 0.72155(15) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.1084 0.1516 0.7216 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3057(3) -0.0111(3) 0.75920(14) 0.0260(7) Uani 1 1 d . . . . .
C40 C 0.5901(3) 0.1060(2) 0.64108(15) 0.0260(7) Uani 1 1 d . . . . .
C41 C 0.6606(3) 0.5360(3) 0.22106(15) 0.0248(6) Uani 1 1 d . . . . .
H41 H 0.5860 0.4988 0.2215 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1989(3) 0.0397(3) 0.76003(15) 0.0288(7) Uani 1 1 d . . . . .
H42 H 0.1389 0.0192 0.7873 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6085(3) 0.1537(2) 0.53073(15) 0.0253(7) Uani 1 1 d . . . . .
C44 C 0.3799(3) 0.1034(2) 0.68197(14) 0.0229(6) Uani 1 1 d . . . . .
C45 C 0.2921(3) 0.7510(3) -0.04668(16) 0.0289(7) Uani 1 1 d . . . . .
H45 H 0.3351 0.8094 -0.0267 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4323(3) 0.6322(3) 0.26150(15) 0.0281(7) Uani 1 1 d . . . . .
H46 H 0.5126 0.6581 0.2691 0.034 Uiso 1 1 calc R U . . .
C47 C 0.3935(3) 0.0192(3) 0.72034(15) 0.0260(7) Uani 1 1 d . . . . .
H47 H 0.4644 -0.0172 0.7193 0.031 Uiso 1 1 calc R U . . .
C48 C 0.4593(3) 0.1779(3) 0.40960(15) 0.0288(7) Uani 1 1 d . . . . .
H48 H 0.5053 0.1192 0.4098 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6726(3) 0.6179(2) 0.18053(14) 0.0228(6) Uani 1 1 d . . . . .
C50 C 0.5942(3) 0.6669(3) -0.15464(16) 0.0300(7) Uani 1 1 d . . . . .
H50 H 0.5724 0.6217 -0.1908 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3223(3) 0.3467(3) 0.40641(16) 0.0324(8) Uani 1 1 d . . . . .
H51 H 0.2753 0.4048 0.4053 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2010(3) 0.7646(3) -0.09272(17) 0.0336(8) Uani 1 1 d . . . . .
H52 H 0.1824 0.8311 -0.1043 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1374(3) 0.6792(3) -0.12167(15) 0.0314(8) Uani 1 1 d . . . . .
C54 C 0.1069(3) 0.6692(3) 0.08684(18) 0.0346(8) Uani 1 1 d . . . . .
H54A H 0.1387 0.7352 0.1061 0.042 Uiso 1 1 calc R U . . .
H54B H 0.0905 0.6744 0.0406 0.042 Uiso 1 1 calc R U . . .
H54C H 0.0327 0.6495 0.1064 0.042 Uiso 1 1 calc R U . . .
C55 C 0.6643(3) 0.0835(3) 0.70055(17) 0.0316(8) Uani 1 1 d . . . . .
C56 C 0.1670(3) 0.5831(3) -0.10533(16) 0.0315(8) Uani 1 1 d . . . . .
H56 H 0.1241 0.5250 -0.1257 0.038 Uiso 1 1 calc R U . . .
C57 C 0.7350(3) 0.0863(3) 0.44328(16) 0.0314(7) Uani 1 1 d . . . . .
H57 H 0.7042 0.0190 0.4489 0.038 Uiso 1 1 calc R U . . .
C58 C 0.6928(3) 0.1682(3) 0.47884(15) 0.0275(7) Uani 1 1 d . . . . .
C59 C 0.1574(3) 0.4455(3) 0.06435(18) 0.0336(8) Uani 1 1 d . . . . .
H59A H 0.1347 0.4525 0.0189 0.040 Uiso 1 1 calc R U . . .
H59B H 0.2181 0.3948 0.0685 0.040 Uiso 1 1 calc R U . . .
H59C H 0.0870 0.4234 0.0864 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8212(3) 0.1019(3) 0.39993(17) 0.0359(8) Uani 1 1 d . . . . .
H60 H 0.8495 0.0455 0.3761 0.043 Uiso 1 1 calc R U . . .
C61 C 0.3467(3) 0.2968(3) 0.34954(16) 0.0379(9) Uani 1 1 d . . . . .
H61 H 0.3200 0.3218 0.3096 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7063(3) 0.8125(3) -0.10676(16) 0.0313(8) Uani 1 1 d . . . . .
H62 H 0.7597 0.8697 -0.1107 0.038 Uiso 1 1 calc R U . . .
C63 C 0.3602(3) 0.6245(3) 0.31211(16) 0.0345(8) Uani 1 1 d . . . . .
H63 H 0.3905 0.6469 0.3541 0.041 Uiso 1 1 calc R U . . .
C64 C 0.8257(3) 0.2828(3) 0.42609(17) 0.0335(8) Uani 1 1 d . . . . .
H64 H 0.8566 0.3501 0.4205 0.040 Uiso 1 1 calc R U . . .
C65 C 0.8662(3) 0.2000(3) 0.39135(16) 0.0340(8) Uani 1 1 d . . . . .
C66 C 0.4103(3) 0.2104(3) 0.35160(16) 0.0355(8) Uani 1 1 d . . . . .
H66 H 0.4212 0.1719 0.3129 0.043 Uiso 1 1 calc R U . . .
C67 C 0.1530(3) 0.4023(3) 0.53368(19) 0.0404(9) Uani 1 1 d . . . . .
H67A H 0.1025 0.3444 0.5145 0.048 Uiso 1 1 calc R U . . .
H67B H 0.1258 0.4223 0.5759 0.048 Uiso 1 1 calc R U . . .
H67C H 0.1478 0.4599 0.5059 0.048 Uiso 1 1 calc R U . . .
C68 C 0.4282(3) -0.1293(3) 0.81045(17) 0.0345(8) Uani 1 1 d . . . . .
H68A H 0.4224 -0.1860 0.8389 0.041 Uiso 1 1 calc R U . . .
H68B H 0.4588 -0.1535 0.7699 0.041 Uiso 1 1 calc R U . . .
H68C H 0.4827 -0.0750 0.8308 0.041 Uiso 1 1 calc R U . . .
C69 C 0.7784(3) 0.0487(3) 0.68859(18) 0.0367(8) Uani 1 1 d . . . . .
C70 C 0.9325(3) 0.1563(3) 0.5932(2) 0.0415(9) Uani 1 1 d . . . . .
H70A H 0.9157 0.2211 0.6154 0.050 Uiso 1 1 calc R U . . .
H70B H 1.0072 0.1317 0.6119 0.050 Uiso 1 1 calc R U . . .
H70C H 0.9402 0.1666 0.5476 0.050 Uiso 1 1 calc R U . . .
C71 C 0.6718(3) 0.7500(3) -0.16070(16) 0.0331(8) Uani 1 1 d . . . . .
H71 H 0.7010 0.7640 -0.2011 0.040 Uiso 1 1 calc R U . . .
C72 C 0.6378(3) 0.1069(3) 0.76411(17) 0.0357(8) Uani 1 1 d . . . . .
H72 H 0.5642 0.1357 0.7728 0.043 Uiso 1 1 calc R U . . .
C73 C 0.2427(3) 0.5840(3) 0.30212(18) 0.0421(10) Uani 1 1 d . . . . .
H73 H 0.1946 0.5753 0.3374 0.050 Uiso 1 1 calc R U . . .
C74 C 0.1971(3) 0.5568(3) 0.24006(17) 0.0365(8) Uani 1 1 d . . . . .
H74 H 0.1173 0.5294 0.2330 0.044 Uiso 1 1 calc R U . . .
C75 C 0.6615(4) 0.3514(3) 0.2837(2) 0.0441(10) Uani 1 1 d . . . . .
H75A H 0.6695 0.2973 0.3138 0.053 Uiso 1 1 calc R U . . .
H75B H 0.5840 0.3816 0.2874 0.053 Uiso 1 1 calc R U . . .
H75C H 0.6667 0.3226 0.2398 0.053 Uiso 1 1 calc R U . . .
C76 C 0.4076(4) 0.4741(3) 0.57890(18) 0.0405(9) Uani 1 1 d . . . . .
H76A H 0.3760 0.4985 0.6192 0.049 Uiso 1 1 calc R U . . .
H76B H 0.4890 0.4522 0.5874 0.049 Uiso 1 1 calc R U . . .
H76C H 0.4088 0.5293 0.5492 0.049 Uiso 1 1 calc R U . . .
C77 C 0.8389(3) -0.0631(3) 0.5605(2) 0.0453(10) Uani 1 1 d . . . . .
H77A H 0.8534 -0.0519 0.5157 0.054 Uiso 1 1 calc R U . . .
H77B H 0.9095 -0.0909 0.5816 0.054 Uiso 1 1 calc R U . . .
H77C H 0.7701 -0.1114 0.5622 0.054 Uiso 1 1 calc R U . . .
C78 C 0.7189(4) 0.0881(3) 0.81437(19) 0.0468(10) Uani 1 1 d . . . . .
H78 H 0.7010 0.1050 0.8573 0.056 Uiso 1 1 calc R U . . .
C79 C 1.0118(4) 0.3044(4) 0.3445(2) 0.0557(12) Uani 1 1 d . . . . .
H79A H 1.0711 0.3008 0.3122 0.067 Uiso 1 1 calc R U . . .
H79B H 0.9534 0.3543 0.3328 0.067 Uiso 1 1 calc R U . . .
H79C H 1.0520 0.3253 0.3864 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6305(5) 0.9606(3) 0.0574(2) 0.0569(13) Uani 1 1 d . . . . .
H80A H 0.6334 1.0174 0.0289 0.068 Uiso 1 1 calc R U . . .
H80B H 0.5483 0.9322 0.0573 0.068 Uiso 1 1 calc R U . . .
H80C H 0.6582 0.9853 0.1010 0.068 Uiso 1 1 calc R U . . .
C81 C 0.8248(4) 0.0451(4) 0.8026(2) 0.0536(12) Uani 1 1 d . . . . .
H81 H 0.8769 0.0276 0.8374 0.064 Uiso 1 1 calc R U . . .
C82 C 0.8559(4) 0.0273(4) 0.7401(2) 0.0478(11) Uani 1 1 d . . . . .
H82 H 0.9309 0.0002 0.7323 0.057 Uiso 1 1 calc R U . . .
C83 C 0.0092(4) 0.7830(4) -0.1817(2) 0.0541(12) Uani 1 1 d . . . . .
H83A H -0.0572 0.7771 -0.2146 0.065 Uiso 1 1 calc R U . . .
H83B H -0.0164 0.8182 -0.1429 0.065 Uiso 1 1 calc R U . . .
H83C H 0.0767 0.8219 -0.1976 0.065 Uiso 1 1 calc R U . . .
C84 C 0.8837(4) 0.9132(4) 0.0222(2) 0.0627(14) Uani 1 1 d . . . . .
H84A H 0.8824 0.9691 -0.0070 0.075 Uiso 1 1 calc R U . . .
H84B H 0.9173 0.9390 0.0646 0.075 Uiso 1 1 calc R U . . .
H84C H 0.9329 0.8597 0.0055 0.075 Uiso 1 1 calc R U . . .
C85 C 0.3751(3) 0.6149(2) 0.08334(14) 0.0223(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C59 1.859(4) . ?
Si1 C25 1.871(3) . ?
Si1 C54 1.873(3) . ?
Si1 C85 1.889(3) . ?
Si2 C76 1.854(4) . ?
Si2 C32 1.856(3) . ?
Si2 C9 1.859(3) . ?
Si2 C67 1.869(4) . ?
Si3 C7 1.852(3) . ?
Si3 C13 1.852(3) . ?
Si3 C84 1.860(4) . ?
Si3 C80 1.865(5) . ?
Si4 C77 1.861(4) . ?
Si4 C69 1.866(4) . ?
Si4 C70 1.868(4) . ?
Si4 C16 1.884(3) . ?
O5 C36 1.372(4) . ?
O5 C75 1.425(4) . ?
O6 C39 1.368(4) . ?
O6 C68 1.427(4) . ?
O8 C53 1.376(4) . ?
O8 C83 1.420(5) . ?
O11 C65 1.380(4) . ?
O11 C79 1.412(6) . ?
C7 C10 1.361(4) . ?
C7 C29 1.460(4) . ?
C9 C21 1.361(4) . ?
C9 C22 1.453(4) . ?
C10 C18 1.426(4) . ?
C10 H10 0.9500 . ?
C12 C85 1.402(4) . ?
C12 C30 1.426(4) . ?
C12 C33 1.497(4) . ?
C13 C62 1.390(5) . ?
C13 C24 1.410(4) . ?
C14 C40 1.427(4) . ?
C14 C22 1.433(4) . ?
C14 C44 1.460(4) . ?
C15 C50 1.388(5) . ?
C15 C24 1.402(4) . ?
C15 H15 0.9500 . ?
C16 C40 1.394(5) . ?
C16 C43 1.409(4) . ?
C17 C20 1.406(4) . ?
C17 C29 1.433(4) . ?
C17 C24 1.504(4) . ?
C18 C49 1.412(4) . ?
C18 C28 1.416(4) . ?
C19 C43 1.409(4) . ?
C19 C22 1.435(4) . ?
C19 C26 1.499(4) . ?
C20 C85 1.410(4) . ?
C20 C27 1.489(4) . ?
C21 C37 1.428(4) . ?
C21 H21 0.9500 . ?
C25 C74 1.384(5) . ?
C25 C33 1.418(4) . ?
C26 C48 1.402(5) . ?
C26 C32 1.410(5) . ?
C27 C45 1.387(5) . ?
C27 C35 1.403(5) . ?
C28 C34 1.367(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C30 C49 1.471(4) . ?
C31 C58 1.376(5) . ?
C31 C64 1.393(5) . ?
C31 H31 0.9500 . ?
C32 C51 1.403(4) . ?
C33 C46 1.402(4) . ?
C34 C36 1.399(5) . ?
C34 H34 0.9500 . ?
C35 C56 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C41 1.378(4) . ?
C37 C38 1.404(5) . ?
C37 C44 1.420(4) . ?
C38 C42 1.360(5) . ?
C38 H38 0.9500 . ?
C39 C47 1.375(4) . ?
C39 C42 1.402(5) . ?
C40 C55 1.505(4) . ?
C41 C49 1.411(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C58 1.499(4) . ?
C44 C47 1.411(4) . ?
C45 C52 1.386(4) . ?
C45 H45 0.9500 . ?
C46 C63 1.378(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C66 1.398(4) . ?
C48 H48 0.9500 . ?
C50 C71 1.380(5) . ?
C50 H50 0.9500 . ?
C51 C61 1.378(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(5) . ?
C52 H52 0.9500 . ?
C53 C56 1.377(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C72 1.403(5) . ?
C55 C69 1.415(5) . ?
C56 H56 0.9500 . ?
C57 C60 1.383(5) . ?
C57 C58 1.396(5) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.388(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.373(5) . ?
C61 H61 0.9500 . ?
C62 C71 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C73 1.399(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(5) . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C82 1.393(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 C78 1.389(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C81 1.372(7) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.387(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C59 Si1 C25 114.38(16) . . ?
C59 Si1 C54 109.09(16) . . ?
C25 Si1 C54 110.82(16) . . ?
C59 Si1 C85 118.34(15) . . ?
C25 Si1 C85 90.16(14) . . ?
C54 Si1 C85 112.92(16) . . ?
C76 Si2 C32 112.30(17) . . ?
C76 Si2 C9 110.76(15) . . ?
C32 Si2 C9 100.45(15) . . ?
C76 Si2 C67 109.8(2) . . ?
C32 Si2 C67 112.15(16) . . ?
C9 Si2 C67 111.11(17) . . ?
C7 Si3 C13 100.31(15) . . ?
C7 Si3 C84 112.61(19) . . ?
C13 Si3 C84 112.5(2) . . ?
C7 Si3 C80 108.86(19) . . ?
C13 Si3 C80 111.21(17) . . ?
C84 Si3 C80 110.9(3) . . ?
C77 Si4 C69 113.54(19) . . ?
C77 Si4 C70 109.77(19) . . ?
C69 Si4 C70 111.06(18) . . ?
C77 Si4 C16 117.56(17) . . ?
C69 Si4 C16 90.21(15) . . ?
C70 Si4 C16 113.43(17) . . ?
C36 O5 C75 116.9(2) . . ?
C39 O6 C68 116.8(3) . . ?
C53 O8 C83 116.7(3) . . ?
C65 O11 C79 116.7(3) . . ?
C10 C7 C29 119.9(3) . . ?
C10 C7 Si3 123.3(2) . . ?
C29 C7 Si3 115.5(2) . . ?
C21 C9 C22 119.1(3) . . ?
C21 C9 Si2 122.3(2) . . ?
C22 C9 Si2 117.7(2) . . ?
C7 C10 C18 121.1(3) . . ?
C7 C10 H10 119.4 . . ?
C18 C10 H10 119.4 . . ?
C85 C12 C30 118.7(3) . . ?
C85 C12 C33 113.7(3) . . ?
C30 C12 C33 127.0(3) . . ?
C62 C13 C24 119.3(3) . . ?
C62 C13 Si3 123.5(3) . . ?
C24 C13 Si3 116.8(2) . . ?
C40 C14 C22 117.7(3) . . ?
C40 C14 C44 125.1(3) . . ?
C22 C14 C44 117.0(3) . . ?
C50 C15 C24 121.1(3) . . ?
C50 C15 H15 119.4 . . ?
C24 C15 H15 119.4 . . ?
C40 C16 C43 121.3(3) . . ?
C40 C16 Si4 110.5(2) . . ?
C43 C16 Si4 128.2(2) . . ?
C20 C17 C29 118.1(3) . . ?
C20 C17 C24 121.0(3) . . ?
C29 C17 C24 120.6(3) . . ?
C49 C18 C28 119.1(3) . . ?
C49 C18 C10 119.6(3) . . ?
C28 C18 C10 121.2(3) . . ?
C43 C19 C22 118.1(3) . . ?
C43 C19 C26 120.5(3) . . ?
C22 C19 C26 121.2(3) . . ?
C17 C20 C85 120.2(3) . . ?
C17 C20 C27 121.7(3) . . ?
C85 C20 C27 117.1(3) . . ?
C9 C21 C37 122.3(3) . . ?
C9 C21 H21 118.9 . . ?
C37 C21 H21 118.9 . . ?
C14 C22 C19 120.3(3) . . ?
C14 C22 C9 118.7(3) . . ?
C19 C22 C9 120.9(3) . . ?
C15 C24 C13 118.1(3) . . ?
C15 C24 C17 119.0(3) . . ?
C13 C24 C17 122.6(3) . . ?
C74 C25 C33 119.7(3) . . ?
C74 C25 Si1 129.3(3) . . ?
C33 C25 Si1 110.1(2) . . ?
C48 C26 C32 118.4(3) . . ?
C48 C26 C19 118.8(3) . . ?
C32 C26 C19 122.7(3) . . ?
C45 C27 C35 117.7(3) . . ?
C45 C27 C20 119.1(3) . . ?
C35 C27 C20 123.2(3) . . ?
C34 C28 C18 121.3(3) . . ?
C34 C28 H28 119.3 . . ?
C18 C28 H28 119.3 . . ?
C30 C29 C17 120.7(3) . . ?
C30 C29 C7 118.2(3) . . ?
C17 C29 C7 120.8(3) . . ?
C12 C30 C29 117.9(3) . . ?
C12 C30 C49 125.6(3) . . ?
C29 C30 C49 116.4(3) . . ?
C58 C31 C64 122.3(3) . . ?
C58 C31 H31 118.8 . . ?
C64 C31 H31 118.8 . . ?
C51 C32 C26 119.1(3) . . ?
C51 C32 Si2 122.2(3) . . ?
C26 C32 Si2 118.3(2) . . ?
C46 C33 C25 118.5(3) . . ?
C46 C33 C12 126.3(3) . . ?
C25 C33 C12 114.4(3) . . ?
C28 C34 C36 119.1(3) . . ?
C28 C34 H34 120.5 . . ?
C36 C34 H34 120.5 . . ?
C56 C35 C27 120.4(3) . . ?
C56 C35 H35 119.8 . . ?
C27 C35 H35 119.8 . . ?
O5 C36 C41 124.2(3) . . ?
O5 C36 C34 114.5(3) . . ?
C41 C36 C34 121.3(3) . . ?
C38 C37 C44 119.3(3) . . ?
C38 C37 C21 122.0(3) . . ?
C44 C37 C21 118.7(3) . . ?
C42 C38 C37 121.5(3) . . ?
C42 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O6 C39 C47 124.5(3) . . ?
O6 C39 C42 115.1(3) . . ?
C47 C39 C42 120.4(3) . . ?
C16 C40 C14 119.4(3) . . ?
C16 C40 C55 113.6(3) . . ?
C14 C40 C55 126.6(3) . . ?
C36 C41 C49 120.3(3) . . ?
C36 C41 H41 119.8 . . ?
C49 C41 H41 119.8 . . ?
C38 C42 C39 119.7(3) . . ?
C38 C42 H42 120.2 . . ?
C39 C42 H42 120.2 . . ?
C19 C43 C16 120.7(3) . . ?
C19 C43 C58 122.2(3) . . ?
C16 C43 C58 116.4(3) . . ?
C47 C44 C37 118.1(3) . . ?
C47 C44 C14 122.1(3) . . ?
C37 C44 C14 119.5(3) . . ?
C52 C45 C27 122.3(3) . . ?
C52 C45 H45 118.9 . . ?
C27 C45 H45 118.9 . . ?
C63 C46 C33 120.6(3) . . ?
C63 C46 H46 119.7 . . ?
C33 C46 H46 119.7 . . ?
C39 C47 C44 121.0(3) . . ?
C39 C47 H47 119.5 . . ?
C44 C47 H47 119.5 . . ?
C66 C48 C26 120.2(3) . . ?
C66 C48 H48 119.9 . . ?
C26 C48 H48 119.9 . . ?
C41 C49 C18 118.6(3) . . ?
C41 C49 C30 121.8(3) . . ?
C18 C49 C30 119.2(3) . . ?
C71 C50 C15 120.5(3) . . ?
C71 C50 H50 119.7 . . ?
C15 C50 H50 119.7 . . ?
C61 C51 C32 121.7(3) . . ?
C61 C51 H51 119.1 . . ?
C32 C51 H51 119.1 . . ?
C45 C52 C53 118.9(3) . . ?
C45 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
O8 C53 C56 116.4(3) . . ?
O8 C53 C52 123.6(3) . . ?
C56 C53 C52 119.9(3) . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C72 C55 C69 118.8(3) . . ?
C72 C55 C40 126.5(3) . . ?
C69 C55 C40 114.1(3) . . ?
C53 C56 C35 120.7(3) . . ?
C53 C56 H56 119.6 . . ?
C35 C56 H56 119.6 . . ?
C60 C57 C58 120.8(4) . . ?
C60 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C31 C58 C57 118.2(3) . . ?
C31 C58 C43 119.2(3) . . ?
C57 C58 C43 122.4(3) . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 C65 119.8(3) . . ?
C57 C60 H60 120.1 . . ?
C65 C60 H60 120.1 . . ?
C66 C61 C51 118.8(3) . . ?
C66 C61 H61 120.6 . . ?
C51 C61 H61 120.6 . . ?
C71 C62 C13 122.0(3) . . ?
C71 C62 H62 119.0 . . ?
C13 C62 H62 119.0 . . ?
C46 C63 C73 120.6(3) . . ?
C46 C63 H63 119.7 . . ?
C73 C63 H63 119.7 . . ?
C65 C64 C31 118.3(4) . . ?
C65 C64 H64 120.8 . . ?
C31 C64 H64 120.8 . . ?
O11 C65 C60 115.6(3) . . ?
O11 C65 C64 123.9(4) . . ?
C60 C65 C64 120.5(3) . . ?
C61 C66 C48 121.2(3) . . ?
C61 C66 H66 119.4 . . ?
C48 C66 H66 119.4 . . ?
Si2 C67 H67A 109.5 . . ?
Si2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O6 C68 H68A 109.5 . . ?
O6 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O6 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C82 C69 C55 119.2(4) . . ?
C82 C69 Si4 129.7(3) . . ?
C55 C69 Si4 110.2(2) . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C50 C71 C62 118.7(3) . . ?
C50 C71 H71 120.6 . . ?
C62 C71 H71 120.6 . . ?
C78 C72 C55 120.2(4) . . ?
C78 C72 H72 119.9 . . ?
C55 C72 H72 119.9 . . ?
C74 C73 C63 119.2(3) . . ?
C74 C73 H73 120.4 . . ?
C63 C73 H73 120.4 . . ?
C25 C74 C73 121.0(3) . . ?
C25 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si2 C76 H76A 109.5 . . ?
Si2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si4 C77 H77A 109.5 . . ?
Si4 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si4 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C81 C78 C72 120.6(4) . . ?
C81 C78 H78 119.7 . . ?
C72 C78 H78 119.7 . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si3 C80 H80A 109.5 . . ?
Si3 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si3 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 C82 120.1(4) . . ?
C78 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C69 120.6(4) . . ?
C81 C82 H82 119.7 . . ?
C69 C82 H82 119.7 . . ?
O8 C83 H83A 109.5 . . ?
O8 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O8 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si3 C84 H84A 109.5 . . ?
Si3 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si3 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C12 C85 C20 121.9(3) . . ?
C12 C85 Si1 110.4(2) . . ?
C20 C85 Si1 127.7(2) . . ?

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
C13 Si3 C7 C10 147.6(3) . . . . ?
C84 Si3 C7 C10 27.7(4) . . . . ?
C80 Si3 C7 C10 -95.6(3) . . . . ?
C13 Si3 C7 C29 -45.6(3) . . . . ?
C84 Si3 C7 C29 -165.4(3) . . . . ?
C80 Si3 C7 C29 71.2(3) . . . . ?
C76 Si2 C9 C21 91.0(3) . . . . ?
C32 Si2 C9 C21 -150.2(3) . . . . ?
C67 Si2 C9 C21 -31.4(3) . . . . ?
C76 Si2 C9 C22 -78.7(3) . . . . ?
C32 Si2 C9 C22 40.1(3) . . . . ?
C67 Si2 C9 C22 158.9(2) . . . . ?
C29 C7 C10 C18 4.3(5) . . . . ?
Si3 C7 C10 C18 170.7(2) . . . . ?
C7 Si3 C13 C62 -141.7(3) . . . . ?
C84 Si3 C13 C62 -21.8(4) . . . . ?
C80 Si3 C13 C62 103.2(3) . . . . ?
C7 Si3 C13 C24 30.7(3) . . . . ?
C84 Si3 C13 C24 150.6(3) . . . . ?
C80 Si3 C13 C24 -84.3(3) . . . . ?
C77 Si4 C16 C40 110.6(3) . . . . ?
C69 Si4 C16 C40 -6.3(3) . . . . ?
C70 Si4 C16 C40 -119.4(3) . . . . ?
C77 Si4 C16 C43 -72.4(4) . . . . ?
C69 Si4 C16 C43 170.7(3) . . . . ?
C70 Si4 C16 C43 57.5(4) . . . . ?
C7 C10 C18 C49 -12.0(5) . . . . ?
C7 C10 C18 C28 165.7(3) . . . . ?
C29 C17 C20 C85 1.1(4) . . . . ?
C24 C17 C20 C85 174.7(3) . . . . ?
C29 C17 C20 C27 169.5(3) . . . . ?
C24 C17 C20 C27 -16.9(5) . . . . ?
C22 C9 C21 C37 -3.5(5) . . . . ?
Si2 C9 C21 C37 -173.0(2) . . . . ?
C40 C14 C22 C19 18.9(4) . . . . ?
C44 C14 C22 C19 -158.4(3) . . . . ?
C40 C14 C22 C9 -157.9(3) . . . . ?
C44 C14 C22 C9 24.8(4) . . . . ?
C43 C19 C22 C14 -10.4(4) . . . . ?
C26 C19 C22 C14 164.2(3) . . . . ?
C43 C19 C22 C9 166.4(3) . . . . ?
C26 C19 C22 C9 -19.0(4) . . . . ?
C21 C9 C22 C14 -15.6(4) . . . . ?
Si2 C9 C22 C14 154.5(2) . . . . ?
C21 C9 C22 C19 167.6(3) . . . . ?
Si2 C9 C22 C19 -22.4(4) . . . . ?
C50 C15 C24 C13 -2.8(5) . . . . ?
C50 C15 C24 C17 -176.4(3) . . . . ?
C62 C13 C24 C15 5.3(5) . . . . ?
Si3 C13 C24 C15 -167.5(2) . . . . ?
C62 C13 C24 C17 178.8(3) . . . . ?
Si3 C13 C24 C17 6.0(4) . . . . ?
C20 C17 C24 C15 -39.0(4) . . . . ?
C29 C17 C24 C15 134.4(3) . . . . ?
C20 C17 C24 C13 147.6(3) . . . . ?
C29 C17 C24 C13 -39.0(5) . . . . ?
C59 Si1 C25 C74 -68.4(4) . . . . ?
C54 Si1 C25 C74 55.4(4) . . . . ?
C85 Si1 C25 C74 170.1(4) . . . . ?
C59 Si1 C25 C33 122.8(3) . . . . ?
C54 Si1 C25 C33 -113.4(3) . . . . ?
C85 Si1 C25 C33 1.3(3) . . . . ?
C43 C19 C26 C48 36.9(4) . . . . ?
C22 C19 C26 C48 -137.5(3) . . . . ?
C43 C19 C26 C32 -147.7(3) . . . . ?
C22 C19 C26 C32 37.9(5) . . . . ?
C17 C20 C27 C45 -61.0(4) . . . . ?
C85 C20 C27 C45 107.8(4) . . . . ?
C17 C20 C27 C35 123.2(4) . . . . ?
C85 C20 C27 C35 -68.0(4) . . . . ?
C49 C18 C28 C34 4.5(5) . . . . ?
C10 C18 C28 C34 -173.3(3) . . . . ?
C20 C17 C29 C30 10.1(4) . . . . ?
C24 C17 C29 C30 -163.5(3) . . . . ?
C20 C17 C29 C7 -165.1(3) . . . . ?
C24 C17 C29 C7 21.3(4) . . . . ?
C10 C7 C29 C30 15.7(4) . . . . ?
Si3 C7 C29 C30 -151.6(2) . . . . ?
C10 C7 C29 C17 -169.0(3) . . . . ?
Si3 C7 C29 C17 23.6(4) . . . . ?
C85 C12 C30 C29 16.3(4) . . . . ?
C33 C12 C30 C29 -155.2(3) . . . . ?
C85 C12 C30 C49 -159.8(3) . . . . ?
C33 C12 C30 C49 28.7(5) . . . . ?
C17 C29 C30 C12 -18.8(4) . . . . ?
C7 C29 C30 C12 156.5(3) . . . . ?
C17 C29 C30 C49 157.7(3) . . . . ?
C7 C29 C30 C49 -27.0(4) . . . . ?
C48 C26 C32 C51 -7.5(5) . . . . ?
C19 C26 C32 C51 177.1(3) . . . . ?
C48 C26 C32 Si2 165.5(2) . . . . ?
C19 C26 C32 Si2 -9.9(4) . . . . ?
C76 Si2 C32 C51 -93.5(3) . . . . ?
C9 Si2 C32 C51 148.8(3) . . . . ?
C67 Si2 C32 C51 30.7(4) . . . . ?
C76 Si2 C32 C26 93.7(3) . . . . ?
C9 Si2 C32 C26 -24.0(3) . . . . ?
C67 Si2 C32 C26 -142.1(3) . . . . ?
C74 C25 C33 C46 -6.8(5) . . . . ?
Si1 C25 C33 C46 163.2(3) . . . . ?
C74 C25 C33 C12 -177.6(3) . . . . ?
Si1 C25 C33 C12 -7.6(4) . . . . ?
C85 C12 C33 C46 -157.6(3) . . . . ?
C30 C12 C33 C46 14.3(5) . . . . ?
C85 C12 C33 C25 12.4(4) . . . . ?
C30 C12 C33 C25 -175.8(3) . . . . ?
C18 C28 C34 C36 -0.1(5) . . . . ?
C45 C27 C35 C56 -1.2(5) . . . . ?
C20 C27 C35 C56 174.6(3) . . . . ?
C75 O5 C36 C41 17.5(5) . . . . ?
C75 O5 C36 C34 -160.9(3) . . . . ?
C28 C34 C36 O5 175.2(3) . . . . ?
C28 C34 C36 C41 -3.3(5) . . . . ?
C9 C21 C37 C38 -165.8(3) . . . . ?
C9 C21 C37 C44 12.4(5) . . . . ?
C44 C37 C38 C42 -0.3(5) . . . . ?
C21 C37 C38 C42 177.9(3) . . . . ?
C68 O6 C39 C47 14.9(5) . . . . ?
C68 O6 C39 C42 -165.9(3) . . . . ?
C43 C16 C40 C14 7.5(5) . . . . ?
Si4 C16 C40 C14 -175.3(2) . . . . ?
C43 C16 C40 C55 -165.2(3) . . . . ?
Si4 C16 C40 C55 12.0(4) . . . . ?
C22 C14 C40 C16 -17.4(5) . . . . ?
C44 C14 C40 C16 159.7(3) . . . . ?
C22 C14 C40 C55 154.3(3) . . . . ?
C44 C14 C40 C55 -28.6(5) . . . . ?
O5 C36 C41 C49 -176.1(3) . . . . ?
C34 C36 C41 C49 2.2(5) . . . . ?
C37 C38 C42 C39 -1.5(5) . . . . ?
O6 C39 C42 C38 -178.4(3) . . . . ?
C47 C39 C42 C38 0.8(5) . . . . ?
C22 C19 C43 C16 0.1(5) . . . . ?
C26 C19 C43 C16 -174.5(3) . . . . ?
C22 C19 C43 C58 -169.6(3) . . . . ?
C26 C19 C43 C58 15.8(5) . . . . ?
C40 C16 C43 C19 1.3(5) . . . . ?
Si4 C16 C43 C19 -175.3(3) . . . . ?
C40 C16 C43 C58 171.6(3) . . . . ?
Si4 C16 C43 C58 -5.0(5) . . . . ?
C38 C37 C44 C47 2.9(4) . . . . ?
C21 C37 C44 C47 -175.5(3) . . . . ?
C38 C37 C44 C14 176.0(3) . . . . ?
C21 C37 C44 C14 -2.3(4) . . . . ?
C40 C14 C44 C47 -20.1(5) . . . . ?
C22 C14 C44 C47 157.0(3) . . . . ?
C40 C14 C44 C37 167.0(3) . . . . ?
C22 C14 C44 C37 -15.9(4) . . . . ?
C35 C27 C45 C52 0.8(5) . . . . ?
C20 C27 C45 C52 -175.2(3) . . . . ?
C25 C33 C46 C63 3.5(5) . . . . ?
C12 C33 C46 C63 173.1(3) . . . . ?
O6 C39 C47 C44 -179.0(3) . . . . ?
C42 C39 C47 C44 1.8(5) . . . . ?
C37 C44 C47 C39 -3.6(5) . . . . ?
C14 C44 C47 C39 -176.6(3) . . . . ?
C32 C26 C48 C66 4.6(5) . . . . ?
C19 C26 C48 C66 -179.9(3) . . . . ?
C36 C41 C49 C18 2.2(5) . . . . ?
C36 C41 C49 C30 174.7(3) . . . . ?
C28 C18 C49 C41 -5.5(4) . . . . ?
C10 C18 C49 C41 172.3(3) . . . . ?
C28 C18 C49 C30 -178.1(3) . . . . ?
C10 C18 C49 C30 -0.3(4) . . . . ?
C12 C30 C49 C41 23.4(5) . . . . ?
C29 C30 C49 C41 -152.8(3) . . . . ?
C12 C30 C49 C18 -164.2(3) . . . . ?
C29 C30 C49 C18 19.6(4) . . . . ?
C24 C15 C50 C71 -1.3(5) . . . . ?
C26 C32 C51 C61 4.0(5) . . . . ?
Si2 C32 C51 C61 -168.8(3) . . . . ?
C27 C45 C52 C53 0.4(5) . . . . ?
C83 O8 C53 C56 176.6(3) . . . . ?
C83 O8 C53 C52 -4.0(5) . . . . ?
C45 C52 C53 O8 179.2(3) . . . . ?
C45 C52 C53 C56 -1.3(5) . . . . ?
C16 C40 C55 C72 156.9(3) . . . . ?
C14 C40 C55 C72 -15.2(5) . . . . ?
C16 C40 C55 C69 -13.6(4) . . . . ?
C14 C40 C55 C69 174.3(3) . . . . ?
O8 C53 C56 C35 -179.5(3) . . . . ?
C52 C53 C56 C35 1.0(5) . . . . ?
C27 C35 C56 C53 0.3(5) . . . . ?
C64 C31 C58 C57 -0.5(5) . . . . ?
C64 C31 C58 C43 173.9(3) . . . . ?
C60 C57 C58 C31 0.4(5) . . . . ?
C60 C57 C58 C43 -173.9(3) . . . . ?
C19 C43 C58 C31 65.2(4) . . . . ?
C16 C43 C58 C31 -104.9(4) . . . . ?
C19 C43 C58 C57 -120.6(4) . . . . ?
C16 C43 C58 C57 69.3(4) . . . . ?
C58 C57 C60 C65 -0.2(5) . . . . ?
C32 C51 C61 C66 2.8(6) . . . . ?
C24 C13 C62 C71 -4.1(5) . . . . ?
Si3 C13 C62 C71 168.2(3) . . . . ?
C33 C46 C63 C73 1.7(5) . . . . ?
C58 C31 C64 C65 0.5(5) . . . . ?
C79 O11 C65 C60 -171.5(3) . . . . ?
C79 O11 C65 C64 7.4(5) . . . . ?
C57 C60 C65 O11 179.2(3) . . . . ?
C57 C60 C65 C64 0.2(5) . . . . ?
C31 C64 C65 O11 -179.2(3) . . . . ?
C31 C64 C65 C60 -0.3(5) . . . . ?
C51 C61 C66 C48 -5.8(6) . . . . ?
C26 C48 C66 C61 2.1(5) . . . . ?
C72 C55 C69 C82 7.5(5) . . . . ?
C40 C55 C69 C82 178.7(3) . . . . ?
C72 C55 C69 Si4 -163.1(3) . . . . ?
C40 C55 C69 Si4 8.2(4) . . . . ?
C77 Si4 C69 C82 69.0(4) . . . . ?
C70 Si4 C69 C82 -55.3(4) . . . . ?
C16 Si4 C69 C82 -170.6(4) . . . . ?
C77 Si4 C69 C55 -121.7(3) . . . . ?
C70 Si4 C69 C55 114.0(3) . . . . ?
C16 Si4 C69 C55 -1.3(3) . . . . ?
C15 C50 C71 C62 2.7(5) . . . . ?
C13 C62 C71 C50 0.0(5) . . . . ?
C69 C55 C72 C78 -5.2(5) . . . . ?
C40 C55 C72 C78 -175.4(3) . . . . ?
C46 C63 C73 C74 -3.5(6) . . . . ?
C33 C25 C74 C73 5.1(6) . . . . ?
Si1 C25 C74 C73 -162.8(3) . . . . ?
C63 C73 C74 C25 0.1(6) . . . . ?
C55 C72 C78 C81 -0.9(6) . . . . ?
C72 C78 C81 C82 4.9(7) . . . . ?
C78 C81 C82 C69 -2.6(7) . . . . ?
C55 C69 C82 C81 -3.6(6) . . . . ?
Si4 C69 C82 C81 164.9(3) . . . . ?
C30 C12 C85 C20 -5.6(5) . . . . ?
C33 C12 C85 C20 167.0(3) . . . . ?
C30 C12 C85 Si1 176.6(2) . . . . ?
C33 C12 C85 Si1 -10.8(3) . . . . ?
C17 C20 C85 C12 -3.3(5) . . . . ?
C27 C20 C85 C12 -172.2(3) . . . . ?
C17 C20 C85 Si1 174.1(2) . . . . ?
C27 C20 C85 Si1 5.1(4) . . . . ?
C59 Si1 C85 C12 -112.6(2) . . . . ?
C25 Si1 C85 C12 5.5(2) . . . . ?
C54 Si1 C85 C12 118.3(2) . . . . ?
C59 Si1 C85 C20 69.8(3) . . . . ?
C25 Si1 C85 C20 -172.1(3) . . . . ?
C54 Si1 C85 C20 -59.3(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_20180313mitake
_database_code_depnum_ccdc_archive 'CCDC 1830394'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;waseda university
Japan
;
_audit_update_record             
;
2018-03-16 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H34 O4 Si2'
_chemical_formula_moiety         'C38 H34 O4 Si2'
_chemical_formula_weight         610.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.8080(3)
_cell_length_b                   12.2273(2)
_cell_length_c                   15.6775(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.5160(7)
_cell_angle_gamma                90.0000
_cell_volume                     3167.88(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24734
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288.00
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.765

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34848
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         4.498
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5781
_reflns_number_gt                4342
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1727
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5781
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1086P)²+1.2713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.59972(5) 0.53375(7) 0.28537(5) 0.0353(3) Uani 1 1 d . . . . .
Si2 Si 0.90375(5) 0.22869(7) 0.53879(5) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.76672(13) 0.53006(16) 0.54949(13) 0.0359(5) Uani 1 1 d . . . . .
O4 O 0.75510(13) 0.61732(17) 0.48311(13) 0.0369(5) Uani 1 1 d . . . . .
O5 O 0.43876(13) 0.12031(18) 0.49688(15) 0.0410(6) Uani 1 1 d . . . . .
O6 O 0.93026(14) 0.6568(2) 0.14486(15) 0.0462(6) Uani 1 1 d . . . . .
C7 C 0.83475(17) 0.4226(2) 0.45754(17) 0.0292(6) Uani 1 1 d . . . . .
C8 C 0.77274(18) 0.3475(3) 0.58850(18) 0.0313(7) Uani 1 1 d . . . . .
C9 C 0.63058(18) 0.2222(2) 0.45851(19) 0.0321(7) Uani 1 1 d . . . . .
H9 H 0.6813 0.1924 0.4519 0.038 Uiso 1 1 calc R U . . .
C10 C 0.54535(18) 0.3757(3) 0.46589(19) 0.0342(7) Uani 1 1 d . . . . .
H10 H 0.5366 0.4525 0.4629 0.041 Uiso 1 1 calc R U . . .
C11 C 0.61992(18) 0.3352(3) 0.45529(17) 0.0296(6) Uani 1 1 d . . . . .
C12 C 0.67617(17) 0.4922(2) 0.38275(18) 0.0298(6) Uani 1 1 d . . . . .
C13 C 0.83100(18) 0.2650(3) 0.61049(18) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.68457(17) 0.4124(2) 0.44380(18) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.88477(18) 0.5201(3) 0.34158(19) 0.0325(7) Uani 1 1 d . . . . .
C16 C 0.49538(19) 0.1958(3) 0.48353(19) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.96494(19) 0.3783(3) 0.4279(2) 0.0371(7) Uani 1 1 d . . . . .
H17 H 1.0139 0.3378 0.4409 0.044 Uiso 1 1 calc R U . . .
C18 C 0.90367(18) 0.3533(3) 0.47228(19) 0.0332(7) Uani 1 1 d . . . . .
C19 C 0.82549(18) 0.5052(3) 0.39501(18) 0.0306(7) Uani 1 1 d . . . . .
C20 C 0.8331(2) 0.2090(3) 0.6895(2) 0.0400(8) Uani 1 1 d . . . . .
H20 H 0.8716 0.1524 0.7051 0.048 Uiso 1 1 calc R U . . .
C21 C 0.93571(19) 0.5982(3) 0.21999(19) 0.0352(7) Uani 1 1 d . . . . .
C22 C 0.95881(19) 0.4608(3) 0.36450(19) 0.0344(7) Uani 1 1 d . . . . .
C23 C 0.48266(19) 0.3076(3) 0.4808(2) 0.0364(7) Uani 1 1 d . . . . .
H23 H 0.4324 0.3374 0.4890 0.044 Uiso 1 1 calc R U . . .
C24 C 0.56921(19) 0.1526(3) 0.4710(2) 0.0366(7) Uani 1 1 d . . . . .
H24 H 0.5771 0.0757 0.4711 0.044 Uiso 1 1 calc R U . . .
C25 C 0.72794(18) 0.6686(3) 0.3380(2) 0.0354(7) Uani 1 1 d . . . . .
C26 C 0.87412(19) 0.5849(3) 0.26526(19) 0.0337(7) Uani 1 1 d . . . . .
H26 H 0.8235 0.6195 0.2454 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6563(2) 0.6635(3) 0.2766(2) 0.0384(8) Uani 1 1 d . . . . .
C28 C 1.0128(2) 0.5508(3) 0.2496(2) 0.0412(8) Uani 1 1 d . . . . .
H28 H 1.0569 0.5666 0.2213 0.049 Uiso 1 1 calc R U . . .
C29 C 0.71813(19) 0.3695(3) 0.64402(19) 0.0356(7) Uani 1 1 d . . . . .
H29 H 0.6773 0.4232 0.6280 0.043 Uiso 1 1 calc R U . . .
C30 C 0.74851(18) 0.5696(3) 0.39531(19) 0.0327(7) Uani 1 1 d . . . . .
C31 C 0.7226(2) 0.3145(3) 0.7217(2) 0.0414(8) Uani 1 1 d . . . . .
H31 H 0.6860 0.3318 0.7592 0.050 Uiso 1 1 calc R U . . .
C32 C 1.0227(2) 0.4826(3) 0.3187(2) 0.0412(8) Uani 1 1 d . . . . .
H32 H 1.0737 0.4484 0.3370 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7759(2) 0.7626(3) 0.3484(2) 0.0411(8) Uani 1 1 d . . . . .
H33 H 0.8234 0.7655 0.3917 0.049 Uiso 1 1 calc R U . . .
C34 C 0.76583(18) 0.4197(3) 0.50825(19) 0.0325(7) Uani 1 1 d . . . . .
C35 C 0.7804(2) 0.2344(3) 0.7446(2) 0.0432(8) Uani 1 1 d . . . . .
H35 H 0.7839 0.1969 0.7982 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6352(2) 0.7552(3) 0.2238(2) 0.0518(9) Uani 1 1 d . . . . .
H36 H 0.5866 0.7544 0.1819 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8665(2) 0.1091(3) 0.4687(2) 0.0460(8) Uani 1 1 d . . . . .
H37A H 0.8668 0.0436 0.5049 0.055 Uiso 1 1 calc R U . . .
H37B H 0.8112 0.1234 0.4382 0.055 Uiso 1 1 calc R U . . .
H37C H 0.9018 0.0974 0.4263 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0062(2) 0.1945(3) 0.5995(2) 0.0464(9) Uani 1 1 d . . . . .
H38A H 1.0033 0.1280 0.6337 0.056 Uiso 1 1 calc R U . . .
H38B H 1.0428 0.1822 0.5585 0.056 Uiso 1 1 calc R U . . .
H38C H 1.0265 0.2551 0.6383 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4941(2) 0.5638(3) 0.2961(2) 0.0512(9) Uani 1 1 d . . . . .
H39A H 0.4940 0.6138 0.3450 0.061 Uiso 1 1 calc R U . . .
H39B H 0.4656 0.5980 0.2426 0.061 Uiso 1 1 calc R U . . .
H39C H 0.4667 0.4957 0.3065 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5978(2) 0.4397(3) 0.1930(2) 0.0526(10) Uani 1 1 d . . . . .
H40A H 0.6534 0.4229 0.1864 0.063 Uiso 1 1 calc R U . . .
H40B H 0.5701 0.3720 0.2037 0.063 Uiso 1 1 calc R U . . .
H40C H 0.5690 0.4743 0.1399 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7532(2) 0.8523(3) 0.2943(2) 0.0481(9) Uani 1 1 d . . . . .
H41 H 0.7852 0.9168 0.3006 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8530(2) 0.7021(3) 0.1103(2) 0.0527(10) Uani 1 1 d . . . . .
H42A H 0.8560 0.7421 0.0568 0.063 Uiso 1 1 calc R U . . .
H42B H 0.8131 0.6431 0.0976 0.063 Uiso 1 1 calc R U . . .
H42C H 0.8367 0.7522 0.1528 0.063 Uiso 1 1 calc R U . . .
C43 C 0.3657(2) 0.1606(3) 0.5186(3) 0.0570(10) Uani 1 1 d . . . . .
H43A H 0.3304 0.0991 0.5264 0.068 Uiso 1 1 calc R U . . .
H43B H 0.3781 0.2028 0.5725 0.068 Uiso 1 1 calc R U . . .
H43C H 0.3383 0.2078 0.4717 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6843(2) 0.8468(3) 0.2317(3) 0.0566(10) Uani 1 1 d . . . . .
H44 H 0.6701 0.9069 0.1935 0.068 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C40 1.844(4) . ?
Si1 C39 1.851(4) . ?
Si1 C27 1.868(4) . ?
Si1 C12 1.877(3) . ?
Si2 C18 1.846(3) . ?
Si2 C38 1.856(3) . ?
Si2 C13 1.859(3) . ?
Si2 C37 1.867(4) . ?
O3 O4 1.478(3) . ?
O3 C34 1.495(4) . ?
O4 C30 1.481(3) . ?
O5 C16 1.369(4) . ?
O5 C43 1.420(4) . ?
O6 C21 1.367(4) . ?
O6 C42 1.425(4) . ?
C7 C19 1.397(4) . ?
C7 C18 1.420(4) . ?
C7 C34 1.520(4) . ?
C8 C29 1.401(4) . ?
C8 C13 1.405(4) . ?
C8 C34 1.524(4) . ?
C9 C24 1.378(4) . ?
C9 C11 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C10 C23 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C14 1.475(4) . ?
C12 C14 1.356(4) . ?
C12 C30 1.524(4) . ?
C13 C20 1.409(4) . ?
C14 C34 1.546(4) . ?
C15 C26 1.419(4) . ?
C15 C19 1.426(4) . ?
C15 C22 1.428(4) . ?
C16 C23 1.383(4) . ?
C16 C24 1.395(4) . ?
C17 C18 1.378(4) . ?
C17 C22 1.407(4) . ?
C17 H17 0.9500 . ?
C19 C30 1.515(4) . ?
C20 C35 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.367(4) . ?
C21 C28 1.418(5) . ?
C22 C32 1.422(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C33 1.396(5) . ?
C25 C27 1.399(4) . ?
C25 C30 1.511(4) . ?
C26 H26 0.9500 . ?
C27 C36 1.400(5) . ?
C28 C32 1.352(5) . ?
C28 H28 0.9500 . ?
C29 C31 1.381(4) . ?
C29 H29 0.9500 . ?
C31 C35 1.379(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C41 1.396(5) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 C44 1.383(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.376(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Si1 C39 108.42(18) . . ?
C40 Si1 C27 114.06(17) . . ?
C39 Si1 C27 110.36(17) . . ?
C40 Si1 C12 112.39(15) . . ?
C39 Si1 C12 120.35(14) . . ?
C27 Si1 C12 90.43(14) . . ?
C18 Si2 C38 112.36(16) . . ?
C18 Si2 C13 102.23(13) . . ?
C38 Si2 C13 113.24(15) . . ?
C18 Si2 C37 110.40(15) . . ?
C38 Si2 C37 107.77(17) . . ?
C13 Si2 C37 110.82(15) . . ?
O4 O3 C34 110.95(19) . . ?
O3 O4 C30 110.34(19) . . ?
C16 O5 C43 117.2(3) . . ?
C21 O6 C42 116.4(2) . . ?
C19 C7 C18 121.9(3) . . ?
C19 C7 C34 112.7(3) . . ?
C18 C7 C34 125.3(3) . . ?
C29 C8 C13 119.5(3) . . ?
C29 C8 C34 116.2(3) . . ?
C13 C8 C34 124.3(3) . . ?
C24 C9 C11 121.5(3) . . ?
C24 C9 H9 119.2 . . ?
C11 C9 H9 119.2 . . ?
C11 C10 C23 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C23 C10 H10 118.9 . . ?
C10 C11 C9 117.6(3) . . ?
C10 C11 C14 119.2(3) . . ?
C9 C11 C14 123.1(3) . . ?
C14 C12 C30 112.2(3) . . ?
C14 C12 Si1 137.4(2) . . ?
C30 C12 Si1 110.4(2) . . ?
C8 C13 C20 117.9(3) . . ?
C8 C13 Si2 121.9(2) . . ?
C20 C13 Si2 120.1(2) . . ?
C12 C14 C11 124.2(3) . . ?
C12 C14 C34 112.7(3) . . ?
C11 C14 C34 122.7(3) . . ?
C26 C15 C19 124.9(3) . . ?
C26 C15 C22 117.8(3) . . ?
C19 C15 C22 117.3(3) . . ?
O5 C16 C23 124.3(3) . . ?
O5 C16 C24 115.3(3) . . ?
C23 C16 C24 120.4(3) . . ?
C18 C17 C22 123.4(3) . . ?
C18 C17 H17 118.3 . . ?
C22 C17 H17 118.3 . . ?
C17 C18 C7 116.6(3) . . ?
C17 C18 Si2 123.0(2) . . ?
C7 C18 Si2 120.0(2) . . ?
C7 C19 C15 120.3(3) . . ?
C7 C19 C30 111.1(2) . . ?
C15 C19 C30 128.7(3) . . ?
C35 C20 C13 121.7(3) . . ?
C35 C20 H20 119.2 . . ?
C13 C20 H20 119.2 . . ?
O6 C21 C26 124.8(3) . . ?
O6 C21 C28 114.2(3) . . ?
C26 C21 C28 121.0(3) . . ?
C17 C22 C32 121.8(3) . . ?
C17 C22 C15 119.3(3) . . ?
C32 C22 C15 118.8(3) . . ?
C16 C23 C10 118.5(3) . . ?
C16 C23 H23 120.7 . . ?
C10 C23 H23 120.7 . . ?
C9 C24 C16 119.6(3) . . ?
C9 C24 H24 120.2 . . ?
C16 C24 H24 120.2 . . ?
C33 C25 C27 121.6(3) . . ?
C33 C25 C30 121.7(3) . . ?
C27 C25 C30 116.6(3) . . ?
C21 C26 C15 120.9(3) . . ?
C21 C26 H26 119.6 . . ?
C15 C26 H26 119.6 . . ?
C25 C27 C36 117.7(3) . . ?
C25 C27 Si1 111.9(2) . . ?
C36 C27 Si1 130.3(3) . . ?
C32 C28 C21 119.0(3) . . ?
C32 C28 H28 120.5 . . ?
C21 C28 H28 120.5 . . ?
C31 C29 C8 121.1(3) . . ?
C31 C29 H29 119.4 . . ?
C8 C29 H29 119.4 . . ?
O4 C30 C25 101.9(2) . . ?
O4 C30 C19 106.8(2) . . ?
C25 C30 C19 121.2(2) . . ?
O4 C30 C12 106.7(2) . . ?
C25 C30 C12 109.3(2) . . ?
C19 C30 C12 109.8(3) . . ?
C35 C31 C29 119.9(3) . . ?
C35 C31 H31 120.0 . . ?
C29 C31 H31 120.0 . . ?
C28 C32 C22 121.8(3) . . ?
C28 C32 H32 119.1 . . ?
C22 C32 H32 119.1 . . ?
C41 C33 C25 119.1(3) . . ?
C41 C33 H33 120.4 . . ?
C25 C33 H33 120.4 . . ?
O3 C34 C7 104.9(2) . . ?
O3 C34 C8 99.9(2) . . ?
C7 C34 C8 119.7(2) . . ?
O3 C34 C14 105.8(2) . . ?
C7 C34 C14 109.0(2) . . ?
C8 C34 C14 115.6(2) . . ?
C31 C35 C20 119.8(3) . . ?
C31 C35 H35 120.1 . . ?
C20 C35 H35 120.1 . . ?
C44 C36 C27 120.8(4) . . ?
C44 C36 H36 119.6 . . ?
C27 C36 H36 119.6 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C33 119.8(3) . . ?
C44 C41 H41 120.1 . . ?
C33 C41 H41 120.1 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 C36 120.9(3) . . ?
C41 C44 H44 119.5 . . ?
C36 C44 H44 119.5 . . ?

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
C34 O3 O4 C30 -1.7(3) . . . . ?
C23 C10 C11 C9 1.1(4) . . . . ?
C23 C10 C11 C14 -177.1(3) . . . . ?
C24 C9 C11 C10 0.6(4) . . . . ?
C24 C9 C11 C14 178.7(3) . . . . ?
C40 Si1 C12 C14 -72.3(4) . . . . ?
C39 Si1 C12 C14 57.3(4) . . . . ?
C27 Si1 C12 C14 171.4(3) . . . . ?
C40 Si1 C12 C30 107.1(2) . . . . ?
C39 Si1 C12 C30 -123.3(2) . . . . ?
C27 Si1 C12 C30 -9.3(2) . . . . ?
C29 C8 C13 C20 -1.4(4) . . . . ?
C34 C8 C13 C20 176.4(3) . . . . ?
C29 C8 C13 Si2 178.4(2) . . . . ?
C34 C8 C13 Si2 -3.8(4) . . . . ?
C18 Si2 C13 C8 21.4(3) . . . . ?
C38 Si2 C13 C8 142.5(3) . . . . ?
C37 Si2 C13 C8 -96.3(3) . . . . ?
C18 Si2 C13 C20 -158.8(3) . . . . ?
C38 Si2 C13 C20 -37.6(3) . . . . ?
C37 Si2 C13 C20 83.6(3) . . . . ?
C30 C12 C14 C11 171.3(3) . . . . ?
Si1 C12 C14 C11 -9.3(5) . . . . ?
C30 C12 C14 C34 -1.3(3) . . . . ?
Si1 C12 C14 C34 178.0(2) . . . . ?
C10 C11 C14 C12 -53.7(4) . . . . ?
C9 C11 C14 C12 128.2(3) . . . . ?
C10 C11 C14 C34 118.3(3) . . . . ?
C9 C11 C14 C34 -59.9(4) . . . . ?
C43 O5 C16 C23 -7.1(5) . . . . ?
C43 O5 C16 C24 173.8(3) . . . . ?
C22 C17 C18 C7 -6.1(5) . . . . ?
C22 C17 C18 Si2 167.5(3) . . . . ?
C19 C7 C18 C17 6.2(4) . . . . ?
C34 C7 C18 C17 -171.2(3) . . . . ?
C19 C7 C18 Si2 -167.5(2) . . . . ?
C34 C7 C18 Si2 15.1(4) . . . . ?
C38 Si2 C18 C17 38.5(3) . . . . ?
C13 Si2 C18 C17 160.2(3) . . . . ?
C37 Si2 C18 C17 -81.9(3) . . . . ?
C38 Si2 C18 C7 -148.2(2) . . . . ?
C13 Si2 C18 C7 -26.5(3) . . . . ?
C37 Si2 C18 C7 91.5(3) . . . . ?
C18 C7 C19 C15 2.1(4) . . . . ?
C34 C7 C19 C15 179.8(3) . . . . ?
C18 C7 C19 C30 -177.7(3) . . . . ?
C34 C7 C19 C30 0.0(3) . . . . ?
C26 C15 C19 C7 166.4(3) . . . . ?
C22 C15 C19 C7 -10.4(4) . . . . ?
C26 C15 C19 C30 -13.9(5) . . . . ?
C22 C15 C19 C30 169.3(3) . . . . ?
C8 C13 C20 C35 -0.7(5) . . . . ?
Si2 C13 C20 C35 179.5(3) . . . . ?
C42 O6 C21 C26 -3.2(5) . . . . ?
C42 O6 C21 C28 177.3(3) . . . . ?
C18 C17 C22 C32 -178.5(3) . . . . ?
C18 C17 C22 C15 -2.4(5) . . . . ?
C26 C15 C22 C17 -166.4(3) . . . . ?
C19 C15 C22 C17 10.6(4) . . . . ?
C26 C15 C22 C32 9.8(4) . . . . ?
C19 C15 C22 C32 -173.1(3) . . . . ?
O5 C16 C23 C10 -179.4(3) . . . . ?
C24 C16 C23 C10 -0.4(5) . . . . ?
C11 C10 C23 C16 -1.2(5) . . . . ?
C11 C9 C24 C16 -2.1(5) . . . . ?
O5 C16 C24 C9 -178.9(3) . . . . ?
C23 C16 C24 C9 2.0(5) . . . . ?
O6 C21 C26 C15 178.3(3) . . . . ?
C28 C21 C26 C15 -2.2(5) . . . . ?
C19 C15 C26 C21 177.2(3) . . . . ?
C22 C15 C26 C21 -6.0(5) . . . . ?
C33 C25 C27 C36 1.8(5) . . . . ?
C30 C25 C27 C36 178.9(3) . . . . ?
C33 C25 C27 Si1 -174.0(2) . . . . ?
C30 C25 C27 Si1 3.1(4) . . . . ?
C40 Si1 C27 C25 -111.1(3) . . . . ?
C39 Si1 C27 C25 126.5(2) . . . . ?
C12 Si1 C27 C25 3.7(2) . . . . ?
C40 Si1 C27 C36 73.8(4) . . . . ?
C39 Si1 C27 C36 -48.6(4) . . . . ?
C12 Si1 C27 C36 -171.4(3) . . . . ?
O6 C21 C28 C32 -173.8(3) . . . . ?
C26 C21 C28 C32 6.7(5) . . . . ?
C13 C8 C29 C31 2.6(5) . . . . ?
C34 C8 C29 C31 -175.4(3) . . . . ?
O3 O4 C30 C25 174.0(2) . . . . ?
O3 O4 C30 C19 -58.0(3) . . . . ?
O3 O4 C30 C12 59.4(3) . . . . ?
C33 C25 C30 O4 54.3(3) . . . . ?
C27 C25 C30 O4 -122.8(3) . . . . ?
C33 C25 C30 C19 -63.9(4) . . . . ?
C27 C25 C30 C19 119.0(3) . . . . ?
C33 C25 C30 C12 166.9(3) . . . . ?
C27 C25 C30 C12 -10.2(4) . . . . ?
C7 C19 C30 O4 59.7(3) . . . . ?
C15 C19 C30 O4 -120.0(3) . . . . ?
C7 C19 C30 C25 175.5(3) . . . . ?
C15 C19 C30 C25 -4.2(5) . . . . ?
C7 C19 C30 C12 -55.6(3) . . . . ?
C15 C19 C30 C12 124.7(3) . . . . ?
C14 C12 C30 O4 -58.7(3) . . . . ?
Si1 C12 C30 O4 121.8(2) . . . . ?
C14 C12 C30 C25 -168.2(3) . . . . ?
Si1 C12 C30 C25 12.3(3) . . . . ?
C14 C12 C30 C19 56.7(3) . . . . ?
Si1 C12 C30 C19 -122.8(2) . . . . ?
C8 C29 C31 C35 -1.6(5) . . . . ?
C21 C28 C32 C22 -2.6(5) . . . . ?
C17 C22 C32 C28 170.5(3) . . . . ?
C15 C22 C32 C28 -5.7(5) . . . . ?
C27 C25 C33 C41 -2.1(5) . . . . ?
C30 C25 C33 C41 -179.1(3) . . . . ?
O4 O3 C34 C7 59.3(3) . . . . ?
O4 O3 C34 C8 -176.2(2) . . . . ?
O4 O3 C34 C14 -55.9(3) . . . . ?
C19 C7 C34 O3 -59.1(3) . . . . ?
C18 C7 C34 O3 118.5(3) . . . . ?
C19 C7 C34 C8 -170.0(3) . . . . ?
C18 C7 C34 C8 7.6(4) . . . . ?
C19 C7 C34 C14 53.8(3) . . . . ?
C18 C7 C34 C14 -128.6(3) . . . . ?
C29 C8 C34 O3 50.5(3) . . . . ?
C13 C8 C34 O3 -127.4(3) . . . . ?
C29 C8 C34 C7 164.0(3) . . . . ?
C13 C8 C34 C7 -13.8(4) . . . . ?
C29 C8 C34 C14 -62.5(4) . . . . ?
C13 C8 C34 C14 119.7(3) . . . . ?
C12 C14 C34 O3 58.9(3) . . . . ?
C11 C14 C34 O3 -113.8(3) . . . . ?
C12 C14 C34 C7 -53.4(3) . . . . ?
C11 C14 C34 C7 133.8(3) . . . . ?
C12 C14 C34 C8 168.5(3) . . . . ?
C11 C14 C34 C8 -4.3(4) . . . . ?
C29 C31 C35 C20 -0.5(5) . . . . ?
C13 C20 C35 C31 1.7(5) . . . . ?
C25 C27 C36 C44 0.7(5) . . . . ?
Si1 C27 C36 C44 175.6(3) . . . . ?
C25 C33 C41 C44 0.0(5) . . . . ?
C33 C41 C44 C36 2.5(6) . . . . ?
C27 C36 C44 C41 -2.9(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_20181210sekine_benzyne
_database_code_depnum_ccdc_archive 'CCDC 1890968'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata'
;Dert. of Chemistry & Biochemistry, Waseda university
Japan
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H42 O2 Si2'
_chemical_formula_moiety         'C50 H42 O2 Si2'
_chemical_formula_weight         731.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.8703(6)
_cell_length_b                   19.3209(8)
_cell_length_c                   19.3242(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.584(7)
_cell_angle_gamma                90.0000
_cell_volume                     4001.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23469
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544.00
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37661
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9103
_reflns_number_gt                5822
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1465
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9103
_refine_ls_number_parameters     487
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.87856(7) 0.00456(3) 0.70011(4) 0.02382(18) Uani 1 1 d . . . . .
Si2 Si 0.58932(7) 0.28147(4) 0.83482(4) 0.0302(2) Uani 1 1 d . . . . .
O3 O 0.8545(2) -0.06996(9) 0.93392(10) 0.0341(5) Uani 1 1 d . . . . .
O4 O 0.29127(18) 0.03696(11) 0.55413(10) 0.0376(5) Uani 1 1 d . . . . .
C5 C 0.9959(2) 0.21731(12) 0.88229(13) 0.0224(5) Uani 1 1 d . . . . .
C6 C 1.2725(3) 0.03381(14) 0.83228(14) 0.0287(6) Uani 1 1 d . . . . .
H6 H 1.3498 0.0417 0.8599 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7468(2) 0.13478(12) 0.70637(12) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.8044(3) 0.21943(13) 0.93236(14) 0.0265(6) Uani 1 1 d . . . . .
H8 H 0.7630 0.2408 0.9683 0.032 Uiso 1 1 calc R U . . .
C9 C 1.1149(3) 0.26446(14) 0.66488(14) 0.0313(6) Uani 1 1 d . . . . .
H9 H 1.1902 0.2734 0.6497 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9138(2) 0.16292(12) 0.83585(13) 0.0199(5) Uani 1 1 d . . . . .
C11 C 1.2484(3) -0.02935(14) 0.79852(15) 0.0313(6) Uani 1 1 d . . . . .
H11 H 1.3091 -0.0637 0.8034 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8871(2) 0.23578(12) 0.70638(13) 0.0221(5) Uani 1 1 d . . . . .
C13 C 0.9363(3) 0.24493(12) 0.93524(13) 0.0262(6) Uani 1 1 d . . . . .
C14 C 0.5269(3) 0.09558(14) 0.70174(14) 0.0303(6) Uani 1 1 d . . . . .
H14 H 0.5365 0.1030 0.7499 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4136(3) 0.07128(15) 0.66643(15) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.3485 0.0622 0.6908 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9032(3) 0.29620(12) 0.67043(13) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.8375 0.3273 0.6598 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6086(3) 0.09787(14) 0.59513(14) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.6738 0.1067 0.5707 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1005(3) 0.20447(13) 0.70267(13) 0.0255(6) Uani 1 1 d . . . . .
H18 H 1.1664 0.1734 0.7129 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9607(2) 0.12952(12) 0.76993(12) 0.0195(5) Uani 1 1 d . . . . .
C20 C 1.0414(2) 0.01069(12) 0.74934(13) 0.0231(5) Uani 1 1 d . . . . .
C21 C 0.8413(3) 0.00012(13) 0.94019(14) 0.0264(6) Uani 1 1 d . . . . .
C22 C 1.1822(2) 0.08541(13) 0.82516(13) 0.0242(5) Uani 1 1 d . . . . .
H22 H 1.1994 0.1272 0.8486 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7642(2) 0.21221(12) 0.72900(13) 0.0209(5) Uani 1 1 d . . . . .
C24 C 0.8847(2) 0.03939(12) 0.88871(13) 0.0234(5) Uani 1 1 d . . . . .
H24 H 0.9225 0.0177 0.8548 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8716(2) 0.11049(12) 0.88807(13) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.7804(3) -0.06418(14) 0.73017(17) 0.0374(7) Uani 1 1 d . . . . .
H26A H 0.8044 -0.1084 0.7140 0.045 Uiso 1 1 calc R U . . .
H26B H 0.7918 -0.0642 0.7805 0.045 Uiso 1 1 calc R U . . .
H26C H 0.6943 -0.0555 0.7115 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8459(2) 0.09463(12) 0.72642(13) 0.0205(5) Uani 1 1 d . . . . .
C28 C 1.0665(2) 0.07535(12) 0.78344(13) 0.0212(5) Uani 1 1 d . . . . .
C29 C 0.7367(2) 0.23440(12) 0.85760(13) 0.0238(5) Uani 1 1 d . . . . .
C30 C 0.3982(3) 0.06059(13) 0.59473(14) 0.0281(6) Uani 1 1 d . . . . .
C31 C 0.5733(2) 0.29015(13) 0.73811(14) 0.0267(6) Uani 1 1 d . . . . .
C32 C 0.6261(2) 0.10905(12) 0.66729(13) 0.0229(5) Uani 1 1 d . . . . .
C33 C 1.0176(3) 0.31045(14) 0.65013(15) 0.0321(6) Uani 1 1 d . . . . .
H33 H 1.0282 0.3513 0.6264 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7752(3) 0.10314(14) 0.99184(14) 0.0314(6) Uani 1 1 d . . . . .
H34 H 0.7401 0.1249 1.0268 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9956(3) 0.29226(13) 0.98324(14) 0.0324(6) Uani 1 1 d . . . . .
H35 H 0.9559 0.3087 1.0190 0.039 Uiso 1 1 calc R U . . .
C36 C 1.1142(3) 0.31498(14) 0.97781(16) 0.0386(7) Uani 1 1 d . . . . .
H36 H 1.1553 0.3458 1.0107 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4742(3) 0.32986(16) 0.70300(17) 0.0395(7) Uani 1 1 d . . . . .
H37 H 0.4212 0.3517 0.7292 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6280(3) 0.26437(14) 0.62508(14) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.6793 0.2421 0.5981 0.036 Uiso 1 1 calc R U . . .
C39 C 1.1123(3) 0.24325(13) 0.87543(14) 0.0270(6) Uani 1 1 d . . . . .
H39 H 1.1513 0.2283 0.8387 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8767(3) -0.00551(15) 0.60414(15) 0.0354(7) Uani 1 1 d . . . . .
H40A H 0.8941 -0.0528 0.5940 0.042 Uiso 1 1 calc R U . . .
H40B H 0.7961 0.0071 0.5791 0.042 Uiso 1 1 calc R U . . .
H40C H 0.9391 0.0240 0.5899 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6529(2) 0.25722(13) 0.69816(14) 0.0246(5) Uani 1 1 d . . . . .
C42 C 0.7879(3) 0.03140(14) 0.99231(15) 0.0323(6) Uani 1 1 d . . . . .
H42 H 0.7609 0.0050 1.0271 0.039 Uiso 1 1 calc R U . . .
C43 C 0.9883(2) 0.19089(12) 0.72517(12) 0.0206(5) Uani 1 1 d . . . . .
C44 C 0.8348(3) -0.11124(14) 0.99219(15) 0.0331(6) Uani 1 1 d . . . . .
H44A H 0.8465 -0.1592 0.9819 0.040 Uiso 1 1 calc R U . . .
H44B H 0.8933 -0.0981 1.0329 0.040 Uiso 1 1 calc R U . . .
H44C H 0.7514 -0.1043 1.0010 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7949(2) 0.20663(12) 0.80863(13) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.8142(2) 0.14191(13) 0.94005(13) 0.0240(5) Uani 1 1 d . . . . .
C47 C 1.1334(3) -0.04051(13) 0.75773(14) 0.0289(6) Uani 1 1 d . . . . .
H47 H 1.1168 -0.0829 0.7354 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4963(3) 0.07385(15) 0.55909(15) 0.0330(6) Uani 1 1 d . . . . .
H48 H 0.4865 0.0666 0.5109 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4527(3) 0.33766(17) 0.63135(18) 0.0444(8) Uani 1 1 d . . . . .
H49 H 0.3877 0.3654 0.6096 0.053 Uiso 1 1 calc R U . . .
C50 C 1.1715(3) 0.29193(13) 0.92363(16) 0.0348(7) Uani 1 1 d . . . . .
H50 H 1.2499 0.3088 0.9190 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5295(3) 0.30351(16) 0.59191(16) 0.0396(7) Uani 1 1 d . . . . .
H51 H 0.5146 0.3070 0.5432 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1868(3) 0.02480(18) 0.58776(17) 0.0435(8) Uani 1 1 d . . . . .
H52A H 0.1182 0.0085 0.5539 0.052 Uiso 1 1 calc R U . . .
H52B H 0.2080 -0.0094 0.6238 0.052 Uiso 1 1 calc R U . . .
H52C H 0.1637 0.0671 0.6083 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5929(4) 0.36677(18) 0.8791(2) 0.0632(11) Uani 1 1 d . . . . .
H53A H 0.5141 0.3895 0.8657 0.076 Uiso 1 1 calc R U . . .
H53B H 0.6087 0.3602 0.9291 0.076 Uiso 1 1 calc R U . . .
H53C H 0.6579 0.3947 0.8655 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4567(3) 0.2296(2) 0.8566(2) 0.0617(10) Uani 1 1 d . . . . .
H54A H 0.3806 0.2553 0.8442 0.074 Uiso 1 1 calc R U . . .
H54B H 0.4506 0.1870 0.8308 0.074 Uiso 1 1 calc R U . . .
H54C H 0.4703 0.2199 0.9060 0.074 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C27 1.864(2) . ?
Si1 C20 1.868(3) . ?
Si1 C40 1.862(3) . ?
Si1 C26 1.856(3) . ?
Si2 C29 1.831(3) . ?
Si2 C31 1.855(3) . ?
Si2 C53 1.855(3) . ?
Si2 C54 1.861(4) . ?
O3 C21 1.369(3) . ?
O3 C44 1.425(3) . ?
O4 C30 1.368(3) . ?
O4 C52 1.418(3) . ?
C5 C39 1.388(4) . ?
C5 C13 1.404(3) . ?
C5 C10 1.562(3) . ?
C6 C11 1.388(4) . ?
C6 C22 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C27 1.332(4) . ?
C7 C32 1.486(4) . ?
C7 C23 1.561(3) . ?
C8 C13 1.508(4) . ?
C8 C46 1.507(3) . ?
C8 C29 1.536(4) . ?
C8 H8 0.9800 . ?
C9 C33 1.375(4) . ?
C9 C18 1.393(4) . ?
C9 H9 0.9300 . ?
C10 C25 1.552(3) . ?
C10 C45 1.560(3) . ?
C10 C19 1.586(3) . ?
C11 C47 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C16 1.385(3) . ?
C12 C43 1.400(4) . ?
C12 C23 1.542(3) . ?
C13 C35 1.383(4) . ?
C14 C32 1.383(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C30 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C33 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C48 1.381(4) . ?
C17 C32 1.392(4) . ?
C17 H17 0.9300 . ?
C18 C43 1.387(3) . ?
C18 H18 0.9300 . ?
C19 C43 1.527(3) . ?
C19 C27 1.540(3) . ?
C19 C28 1.545(3) . ?
C20 C47 1.397(4) . ?
C20 C28 1.418(3) . ?
C21 C42 1.382(4) . ?
C21 C24 1.395(3) . ?
C22 C28 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C45 1.523(3) . ?
C23 C41 1.529(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 C46 1.406(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 C45 1.335(3) . ?
C30 C48 1.386(4) . ?
C31 C37 1.402(4) . ?
C31 C41 1.404(4) . ?
C33 H33 0.9300 . ?
C34 C46 1.372(4) . ?
C34 C42 1.393(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9300 . ?
C36 C50 1.379(4) . ?
C36 H36 0.9300 . ?
C37 C49 1.374(4) . ?
C37 H37 0.9300 . ?
C38 C51 1.378(4) . ?
C38 C41 1.400(4) . ?
C38 H38 0.9300 . ?
C39 C50 1.402(4) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C51 1.387(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
C27 Si1 C20 90.53(11) . . ?
C27 Si1 C40 113.48(12) . . ?
C20 Si1 C40 111.46(12) . . ?
C27 Si1 C26 115.92(12) . . ?
C20 Si1 C26 115.54(13) . . ?
C40 Si1 C26 109.00(14) . . ?
C29 Si2 C31 102.63(12) . . ?
C29 Si2 C53 112.33(15) . . ?
C31 Si2 C53 112.08(16) . . ?
C29 Si2 C54 111.00(16) . . ?
C31 Si2 C54 109.28(16) . . ?
C53 Si2 C54 109.4(2) . . ?
C21 O3 C44 116.9(2) . . ?
C30 O4 C52 117.4(2) . . ?
C39 C5 C13 118.1(2) . . ?
C39 C5 C10 129.1(2) . . ?
C13 C5 C10 112.7(2) . . ?
C11 C6 C22 120.6(3) . . ?
C11 C6 H6 119.7 . . ?
C22 C6 H6 119.7 . . ?
C27 C7 C32 123.8(2) . . ?
C27 C7 C23 115.0(2) . . ?
C32 C7 C23 121.2(2) . . ?
C13 C8 C46 105.7(2) . . ?
C13 C8 C29 106.1(2) . . ?
C46 C8 C29 107.1(2) . . ?
C13 C8 H8 112.5 . . ?
C46 C8 H8 112.5 . . ?
C29 C8 H8 112.5 . . ?
C33 C9 C18 119.8(3) . . ?
C33 C9 H9 120.1 . . ?
C18 C9 H9 120.1 . . ?
C25 C10 C45 104.79(19) . . ?
C25 C10 C5 105.54(19) . . ?
C45 C10 C5 101.05(18) . . ?
C25 C10 C19 115.20(19) . . ?
C45 C10 C19 107.97(19) . . ?
C5 C10 C19 120.4(2) . . ?
C47 C11 C6 119.2(2) . . ?
C47 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C16 C12 C43 119.5(2) . . ?
C16 C12 C23 125.4(2) . . ?
C43 C12 C23 115.1(2) . . ?
C35 C13 C5 121.3(3) . . ?
C35 C13 C8 125.1(2) . . ?
C5 C13 C8 113.6(2) . . ?
C32 C14 C15 121.8(2) . . ?
C32 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C30 C15 C14 119.6(2) . . ?
C30 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C33 C16 C12 120.1(3) . . ?
C33 C16 H16 119.9 . . ?
C12 C16 H16 119.9 . . ?
C48 C17 C32 121.3(2) . . ?
C48 C17 H17 119.4 . . ?
C32 C17 H17 119.4 . . ?
C43 C18 C9 120.2(3) . . ?
C43 C18 H18 119.9 . . ?
C9 C18 H18 119.9 . . ?
C43 C19 C27 104.39(19) . . ?
C43 C19 C28 114.27(19) . . ?
C27 C19 C28 107.99(19) . . ?
C43 C19 C10 105.00(18) . . ?
C27 C19 C10 106.06(19) . . ?
C28 C19 C10 118.0(2) . . ?
C47 C20 C28 119.4(2) . . ?
C47 C20 Si1 127.8(2) . . ?
C28 C20 Si1 112.67(18) . . ?
O3 C21 C42 124.0(2) . . ?
O3 C21 C24 115.0(2) . . ?
C42 C21 C24 121.0(2) . . ?
C28 C22 C6 120.9(2) . . ?
C28 C22 H22 119.6 . . ?
C6 C22 H22 119.6 . . ?
C45 C23 C41 117.4(2) . . ?
C45 C23 C12 104.6(2) . . ?
C41 C23 C12 112.9(2) . . ?
C45 C23 C7 102.18(18) . . ?
C41 C23 C7 112.6(2) . . ?
C12 C23 C7 105.92(19) . . ?
C25 C24 C21 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C21 C24 H24 120.0 . . ?
C24 C25 C46 118.7(2) . . ?
C24 C25 C10 127.9(2) . . ?
C46 C25 C10 113.4(2) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 C19 116.6(2) . . ?
C7 C27 Si1 130.3(2) . . ?
C19 C27 Si1 112.56(17) . . ?
C22 C28 C20 118.6(2) . . ?
C22 C28 C19 125.4(2) . . ?
C20 C28 C19 116.0(2) . . ?
C45 C29 C8 112.4(2) . . ?
C45 C29 Si2 121.9(2) . . ?
C8 C29 Si2 125.64(18) . . ?
O4 C30 C15 125.1(2) . . ?
O4 C30 C48 115.3(2) . . ?
C15 C30 C48 119.7(3) . . ?
C37 C31 C41 118.4(3) . . ?
C37 C31 Si2 118.2(2) . . ?
C41 C31 Si2 123.3(2) . . ?
C14 C32 C17 117.7(2) . . ?
C14 C32 C7 120.7(2) . . ?
C17 C32 C7 121.5(2) . . ?
C9 C33 C16 120.4(2) . . ?
C9 C33 H33 119.8 . . ?
C16 C33 H33 119.8 . . ?
C46 C34 C42 120.4(2) . . ?
C46 C34 H34 119.8 . . ?
C42 C34 H34 119.8 . . ?
C13 C35 C36 119.7(3) . . ?
C13 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C50 C36 C35 120.0(3) . . ?
C50 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C49 C37 C31 122.4(3) . . ?
C49 C37 H37 118.8 . . ?
C31 C37 H37 118.8 . . ?
C51 C38 C41 121.9(3) . . ?
C51 C38 H38 119.1 . . ?
C41 C38 H38 119.1 . . ?
C5 C39 C50 120.2(3) . . ?
C5 C39 H39 119.9 . . ?
C50 C39 H39 119.9 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 C31 118.5(2) . . ?
C38 C41 C23 117.2(2) . . ?
C31 C41 C23 124.3(2) . . ?
C21 C42 C34 118.9(2) . . ?
C21 C42 H42 120.5 . . ?
C34 C42 H42 120.5 . . ?
C18 C43 C12 119.7(2) . . ?
C18 C43 C19 126.2(2) . . ?
C12 C43 C19 114.1(2) . . ?
O3 C44 H44A 109.5 . . ?
O3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 C45 C23 129.6(2) . . ?
C29 C45 C10 116.2(2) . . ?
C23 C45 C10 114.14(19) . . ?
C34 C46 C25 120.9(2) . . ?
C34 C46 C8 126.1(2) . . ?
C25 C46 C8 113.0(2) . . ?
C11 C47 C20 121.3(2) . . ?
C11 C47 H47 119.4 . . ?
C20 C47 H47 119.4 . . ?
C17 C48 C30 120.0(3) . . ?
C17 C48 H48 120.0 . . ?
C30 C48 H48 120.0 . . ?
C37 C49 C51 119.0(3) . . ?
C37 C49 H49 120.5 . . ?
C51 C49 H49 120.5 . . ?
C36 C50 C39 120.4(3) . . ?
C36 C50 H50 119.8 . . ?
C39 C50 H50 119.8 . . ?
C38 C51 C49 119.8(3) . . ?
C38 C51 H51 120.1 . . ?
C49 C51 H51 120.1 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C39 C5 C10 C25 132.1(3) . . . . ?
C13 C5 C10 C25 -51.7(3) . . . . ?
C39 C5 C10 C45 -119.0(3) . . . . ?
C13 C5 C10 C45 57.2(2) . . . . ?
C39 C5 C10 C19 -0.4(4) . . . . ?
C13 C5 C10 C19 175.8(2) . . . . ?
C22 C6 C11 C47 -0.1(4) . . . . ?
C39 C5 C13 C35 -5.5(4) . . . . ?
C10 C5 C13 C35 177.9(2) . . . . ?
C39 C5 C13 C8 172.9(2) . . . . ?
C10 C5 C13 C8 -3.7(3) . . . . ?
C46 C8 C13 C35 -122.1(3) . . . . ?
C29 C8 C13 C35 124.4(3) . . . . ?
C46 C8 C13 C5 59.5(3) . . . . ?
C29 C8 C13 C5 -54.0(3) . . . . ?
C32 C14 C15 C30 -0.5(4) . . . . ?
C43 C12 C16 C33 3.2(4) . . . . ?
C23 C12 C16 C33 -177.2(2) . . . . ?
C33 C9 C18 C43 0.3(4) . . . . ?
C25 C10 C19 C43 176.5(2) . . . . ?
C45 C10 C19 C43 59.8(2) . . . . ?
C5 C10 C19 C43 -55.2(3) . . . . ?
C25 C10 C19 C27 66.3(3) . . . . ?
C45 C10 C19 C27 -50.3(2) . . . . ?
C5 C10 C19 C27 -165.4(2) . . . . ?
C25 C10 C19 C28 -54.8(3) . . . . ?
C45 C10 C19 C28 -171.51(19) . . . . ?
C5 C10 C19 C28 73.4(3) . . . . ?
C27 Si1 C20 C47 178.0(2) . . . . ?
C40 Si1 C20 C47 -66.4(3) . . . . ?
C26 Si1 C20 C47 58.7(3) . . . . ?
C27 Si1 C20 C28 0.93(18) . . . . ?
C40 Si1 C20 C28 116.52(19) . . . . ?
C26 Si1 C20 C28 -118.34(19) . . . . ?
C44 O3 C21 C42 -12.9(4) . . . . ?
C44 O3 C21 C24 167.9(2) . . . . ?
C11 C6 C22 C28 -0.9(4) . . . . ?
C16 C12 C23 C45 -120.1(3) . . . . ?
C43 C12 C23 C45 59.6(3) . . . . ?
C16 C12 C23 C41 8.7(3) . . . . ?
C43 C12 C23 C41 -171.6(2) . . . . ?
C16 C12 C23 C7 132.4(2) . . . . ?
C43 C12 C23 C7 -47.9(3) . . . . ?
C27 C7 C23 C45 -59.1(3) . . . . ?
C32 C7 C23 C45 119.1(2) . . . . ?
C27 C7 C23 C41 174.0(2) . . . . ?
C32 C7 C23 C41 -7.7(3) . . . . ?
C27 C7 C23 C12 50.2(3) . . . . ?
C32 C7 C23 C12 -131.6(2) . . . . ?
O3 C21 C24 C25 177.4(2) . . . . ?
C42 C21 C24 C25 -1.8(4) . . . . ?
C21 C24 C25 C46 0.0(4) . . . . ?
C21 C24 C25 C10 179.8(3) . . . . ?
C45 C10 C25 C24 127.4(3) . . . . ?
C5 C10 C25 C24 -126.4(3) . . . . ?
C19 C10 C25 C24 8.9(4) . . . . ?
C45 C10 C25 C46 -52.9(3) . . . . ?
C5 C10 C25 C46 53.3(3) . . . . ?
C19 C10 C25 C46 -171.3(2) . . . . ?
C32 C7 C27 C19 -176.8(2) . . . . ?
C23 C7 C27 C19 1.4(3) . . . . ?
C32 C7 C27 Si1 13.0(4) . . . . ?
C23 C7 C27 Si1 -168.78(17) . . . . ?
C43 C19 C27 C7 -54.5(3) . . . . ?
C28 C19 C27 C7 -176.5(2) . . . . ?
C10 C19 C27 C7 56.1(3) . . . . ?
C43 C19 C27 Si1 117.36(17) . . . . ?
C28 C19 C27 Si1 -4.6(2) . . . . ?
C10 C19 C27 Si1 -132.04(16) . . . . ?
C20 Si1 C27 C7 172.8(2) . . . . ?
C40 Si1 C27 C7 59.0(3) . . . . ?
C26 Si1 C27 C7 -68.3(3) . . . . ?
C20 Si1 C27 C19 2.29(17) . . . . ?
C40 Si1 C27 C19 -111.47(18) . . . . ?
C26 Si1 C27 C19 121.24(18) . . . . ?
C6 C22 C28 C20 1.3(4) . . . . ?
C6 C22 C28 C19 -178.1(2) . . . . ?
C47 C20 C28 C22 -0.8(3) . . . . ?
Si1 C20 C28 C22 176.51(18) . . . . ?
C47 C20 C28 C19 178.6(2) . . . . ?
Si1 C20 C28 C19 -4.0(3) . . . . ?
C43 C19 C28 C22 69.3(3) . . . . ?
C27 C19 C28 C22 -175.0(2) . . . . ?
C10 C19 C28 C22 -54.8(3) . . . . ?
C43 C19 C28 C20 -110.1(2) . . . . ?
C27 C19 C28 C20 5.5(3) . . . . ?
C10 C19 C28 C20 125.7(2) . . . . ?
C13 C8 C29 C45 55.1(3) . . . . ?
C46 C8 C29 C45 -57.4(3) . . . . ?
C13 C8 C29 Si2 -127.3(2) . . . . ?
C46 C8 C29 Si2 120.1(2) . . . . ?
C31 Si2 C29 C45 -9.7(2) . . . . ?
C53 Si2 C29 C45 -130.2(2) . . . . ?
C54 Si2 C29 C45 107.0(2) . . . . ?
C31 Si2 C29 C8 173.0(2) . . . . ?
C53 Si2 C29 C8 52.4(3) . . . . ?
C54 Si2 C29 C8 -70.4(3) . . . . ?
C52 O4 C30 C15 2.3(4) . . . . ?
C52 O4 C30 C48 -178.0(3) . . . . ?
C14 C15 C30 O4 -179.9(3) . . . . ?
C14 C15 C30 C48 0.4(4) . . . . ?
C29 Si2 C31 C37 -174.3(2) . . . . ?
C53 Si2 C31 C37 -53.6(3) . . . . ?
C54 Si2 C31 C37 67.8(3) . . . . ?
C29 Si2 C31 C41 7.8(2) . . . . ?
C53 Si2 C31 C41 128.5(3) . . . . ?
C54 Si2 C31 C41 -110.1(3) . . . . ?
C15 C14 C32 C17 0.4(4) . . . . ?
C15 C14 C32 C7 -179.7(2) . . . . ?
C48 C17 C32 C14 -0.3(4) . . . . ?
C48 C17 C32 C7 179.9(3) . . . . ?
C27 C7 C32 C14 100.0(3) . . . . ?
C23 C7 C32 C14 -78.1(3) . . . . ?
C27 C7 C32 C17 -80.2(3) . . . . ?
C23 C7 C32 C17 101.7(3) . . . . ?
C18 C9 C33 C16 -2.4(4) . . . . ?
C12 C16 C33 C9 0.7(4) . . . . ?
C5 C13 C35 C36 2.4(4) . . . . ?
C8 C13 C35 C36 -175.9(3) . . . . ?
C13 C35 C36 C50 1.7(4) . . . . ?
C41 C31 C37 C49 -0.1(5) . . . . ?
Si2 C31 C37 C49 -178.1(3) . . . . ?
C13 C5 C39 C50 4.6(4) . . . . ?
C10 C5 C39 C50 -179.4(2) . . . . ?
C51 C38 C41 C31 1.1(4) . . . . ?
C51 C38 C41 C23 179.7(3) . . . . ?
C37 C31 C41 C38 -1.4(4) . . . . ?
Si2 C31 C41 C38 176.6(2) . . . . ?
C37 C31 C41 C23 -179.8(3) . . . . ?
Si2 C31 C41 C23 -1.9(4) . . . . ?
C45 C23 C41 C38 177.6(2) . . . . ?
C12 C23 C41 C38 55.7(3) . . . . ?
C7 C23 C41 C38 -64.2(3) . . . . ?
C45 C23 C41 C31 -3.9(4) . . . . ?
C12 C23 C41 C31 -125.8(3) . . . . ?
C7 C23 C41 C31 114.3(3) . . . . ?
O3 C21 C42 C34 -177.6(3) . . . . ?
C24 C21 C42 C34 1.5(4) . . . . ?
C46 C34 C42 C21 0.5(4) . . . . ?
C9 C18 C43 C12 3.6(4) . . . . ?
C9 C18 C43 C19 -176.8(2) . . . . ?
C16 C12 C43 C18 -5.3(4) . . . . ?
C23 C12 C43 C18 175.0(2) . . . . ?
C16 C12 C43 C19 175.0(2) . . . . ?
C23 C12 C43 C19 -4.7(3) . . . . ?
C27 C19 C43 C18 -124.3(3) . . . . ?
C28 C19 C43 C18 -6.6(3) . . . . ?
C10 C19 C43 C18 124.3(3) . . . . ?
C27 C19 C43 C12 55.4(2) . . . . ?
C28 C19 C43 C12 173.1(2) . . . . ?
C10 C19 C43 C12 -56.0(3) . . . . ?
C8 C29 C45 C23 -176.2(2) . . . . ?
Si2 C29 C45 C23 6.1(4) . . . . ?
C8 C29 C45 C10 2.5(3) . . . . ?
Si2 C29 C45 C10 -175.16(17) . . . . ?
C41 C23 C45 C29 1.7(4) . . . . ?
C12 C23 C45 C29 127.7(3) . . . . ?
C7 C23 C45 C29 -122.0(3) . . . . ?
C41 C23 C45 C10 -177.0(2) . . . . ?
C12 C23 C45 C10 -51.0(2) . . . . ?
C7 C23 C45 C10 59.3(2) . . . . ?
C25 C10 C45 C29 51.7(3) . . . . ?
C5 C10 C45 C29 -57.8(3) . . . . ?
C19 C10 C45 C29 175.0(2) . . . . ?
C25 C10 C45 C23 -129.4(2) . . . . ?
C5 C10 C45 C23 121.1(2) . . . . ?
C19 C10 C45 C23 -6.1(3) . . . . ?
C42 C34 C46 C25 -2.3(4) . . . . ?
C42 C34 C46 C8 179.0(3) . . . . ?
C24 C25 C46 C34 2.0(4) . . . . ?
C10 C25 C46 C34 -177.8(2) . . . . ?
C24 C25 C46 C8 -179.1(2) . . . . ?
C10 C25 C46 C8 1.1(3) . . . . ?
C13 C8 C46 C34 120.9(3) . . . . ?
C29 C8 C46 C34 -126.3(3) . . . . ?
C13 C8 C46 C25 -57.9(3) . . . . ?
C29 C8 C46 C25 54.9(3) . . . . ?
C6 C11 C47 C20 0.5(4) . . . . ?
C28 C20 C47 C11 -0.1(4) . . . . ?
Si1 C20 C47 C11 -177.0(2) . . . . ?
C32 C17 C48 C30 0.2(4) . . . . ?
O4 C30 C48 C17 -180.0(3) . . . . ?
C15 C30 C48 C17 -0.2(4) . . . . ?
C31 C37 C49 C51 1.8(5) . . . . ?
C35 C36 C50 C39 -2.6(4) . . . . ?
C5 C39 C50 C36 -0.6(4) . . . . ?
C41 C38 C51 C49 0.6(5) . . . . ?
C37 C49 C51 C38 -2.1(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_20180214mitake
_database_code_depnum_ccdc_archive 'CCDC 1826049'
loop_
_audit_author_name
_audit_author_address
'Takanori Shibata' 'Waseda University, Japan'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C104 H100 O4 Si4'
_chemical_formula_moiety         'C104 H100 O4 Si4'
_chemical_formula_weight         1526.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.7536(3)
_cell_length_b                   17.2029(4)
_cell_length_c                   20.3205(4)
_cell_angle_alpha                80.9256(12)
_cell_angle_beta                 82.2909(11)
_cell_angle_gamma                71.3225(11)
_cell_volume                     4153.95(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15882
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      68.11
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624.00
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.897

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39706
_diffrn_reflns_av_R_equivalents  0.1420
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14798
_reflns_number_gt                3894
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.3178
_refine_ls_R_factor_gt           0.1521
_refine_ls_wR_factor_ref         0.4577
_refine_ls_wR_factor_gt          0.3204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14798
_refine_ls_number_parameters     1009
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.1472(2) 0.37787(16) 0.23436(15) 0.0713(9) Uani 1 1 d . . . . .
Si2 Si -0.4341(2) 0.57059(17) 0.24980(15) 0.0757(9) Uani 1 1 d . . . . .
Si3 Si -0.1076(2) 0.13222(17) 0.17853(14) 0.0741(9) Uani 1 1 d . . . . .
Si4 Si -0.1377(2) 0.16346(17) 0.52622(15) 0.0761(9) Uani 1 1 d . . . . .
O5 O 0.0734(6) 0.3890(4) -0.0672(4) 0.085(2) Uani 1 1 d . . . . .
O6 O -0.3170(6) 0.8499(5) 0.3500(4) 0.093(2) Uani 1 1 d . . . . .
O7 O 0.4066(5) -0.0282(4) 0.2292(3) 0.080(2) Uani 1 1 d . . . . .
O8 O -0.4119(5) -0.0635(5) 0.5670(3) 0.080(2) Uani 1 1 d . . . . .
C9 C -0.1114(7) 0.2249(5) 0.2179(4) 0.055(2) Uani 1 1 d . . . . .
C10 C -0.1261(8) 0.2070(6) 0.2932(5) 0.070(3) Uani 1 1 d . . . . .
C11 C -0.0525(8) 0.2253(6) 0.3310(6) 0.071(3) Uani 1 1 d . . . . .
C12 C -0.2022(8) 0.1638(5) 0.3281(5) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.1989(8) 0.1734(6) 0.2170(5) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.1784 0.2193 0.1834 0.089 Uiso 1 1 calc R U . . .
C14 C -0.0724(8) 0.3901(6) 0.2643(5) 0.066(3) Uani 1 1 d . . . . .
C15 C -0.2840(7) 0.5047(5) 0.2597(5) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.1767(8) 0.1093(7) 0.3266(5) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.1380 0.1099 0.3699 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2959(6) 0.3121(5) 0.2456(5) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.3012 0.2849 0.2917 0.090 Uiso 1 1 calc R U . . .
H17B H 0.3188 0.2701 0.2147 0.090 Uiso 1 1 calc R U . . .
H17C H 0.3446 0.3473 0.2362 0.090 Uiso 1 1 calc R U . . .
C18 C -0.0712(8) 0.3207(6) 0.1200(6) 0.064(3) Uani 1 1 d . . . . .
C19 C -0.0927(8) 0.4635(5) 0.2924(5) 0.072(3) Uani 1 1 d . . . . .
C20 C 0.3214(8) 0.0365(6) 0.2505(6) 0.071(3) Uani 1 1 d . . . . .
C21 C -0.0270(7) 0.2158(5) 0.5153(6) 0.069(3) Uani 1 1 d . . . . .
C22 C 0.0197(8) 0.2639(6) 0.0925(5) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.0483 0.2106 0.1165 0.087 Uiso 1 1 calc R U . . .
C23 C -0.0657(9) 0.2154(5) 0.4017(5) 0.064(3) Uani 1 1 d . . . . .
C24 C -0.1452(9) 0.1761(6) 0.4333(4) 0.065(3) Uani 1 1 d . . . . .
C25 C -0.2402(7) 0.1185(5) 0.2231(5) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.0429(9) 0.2496(7) 0.2902(5) 0.070(3) Uani 1 1 d . . . . .
C27 C -0.4524(8) 0.1177(5) 0.2789(5) 0.075(3) Uani 1 1 d . . . . .
H27 H -0.5250 0.1192 0.2982 0.090 Uiso 1 1 calc R U . . .
C28 C 0.1024(8) 0.2810(6) 0.5441(6) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.1394 0.2940 0.5765 0.091 Uiso 1 1 calc R U . . .
C29 C -0.0048(8) 0.4791(6) 0.3259(5) 0.069(3) Uani 1 1 d . . . . .
C30 C -0.2281(8) 0.6091(6) 0.3079(5) 0.061(3) Uani 1 1 d . . . . .
C31 C -0.2747(9) 0.1398(6) 0.2873(5) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.0233(8) 0.2380(6) 0.5628(6) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.0042 0.2239 0.6089 0.092 Uiso 1 1 calc R U . . .
C33 C 0.1037(8) 0.4516(5) 0.2990(5) 0.063(3) Uani 1 1 d . . . . .
C34 C -0.2243(8) 0.0082(7) 0.4356(5) 0.076(3) Uani 1 1 d . . . . .
H34 H -0.1633 -0.0127 0.4041 0.091 Uiso 1 1 calc R U . . .
C35 C -0.1521(8) 0.3759(5) 0.2304(5) 0.063(3) Uani 1 1 d . . . . .
C36 C -0.2052(8) 0.1472(6) 0.3976(5) 0.069(3) Uani 1 1 d . . . . .
C37 C -0.0005(9) 0.2386(6) 0.4452(6) 0.071(3) Uani 1 1 d . . . . .
C38 C -0.2659(9) 0.0917(7) 0.4385(5) 0.073(3) Uani 1 1 d . . . . .
C39 C 0.1419(8) 0.1782(6) 0.2776(5) 0.059(3) Uani 1 1 d . . . . .
C40 C -0.5509(9) 0.4927(6) 0.1745(5) 0.079(3) Uani 1 1 d . . . . .
H40 H -0.6155 0.5395 0.1742 0.095 Uiso 1 1 calc R U . . .
C41 C -0.2601(7) 0.4309(5) 0.2317(5) 0.059(3) Uani 1 1 d . . . . .
C42 C -0.2016(9) 0.5225(6) 0.2905(4) 0.067(3) Uani 1 1 d . . . . .
C43 C -0.0317(8) 0.5163(6) 0.3846(5) 0.073(3) Uani 1 1 d . . . . .
H43 H -0.1065 0.5318 0.4038 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2669(8) 0.0402(6) 0.3126(5) 0.071(3) Uani 1 1 d . . . . .
H44 H 0.2901 -0.0044 0.3469 0.085 Uiso 1 1 calc R U . . .
C45 C -0.3835(9) 0.1420(5) 0.3140(5) 0.074(3) Uani 1 1 d . . . . .
H45 H -0.4103 0.1603 0.3566 0.089 Uiso 1 1 calc R U . . .
C46 C -0.4055(7) 0.0692(7) 0.5250(5) 0.072(3) Uani 1 1 d . . . . .
H46 H -0.4682 0.0900 0.5554 0.086 Uiso 1 1 calc R U . . .
C47 C 0.2868(8) 0.1043(7) 0.2012(5) 0.074(3) Uani 1 1 d . . . . .
H47 H 0.3233 0.1030 0.1573 0.088 Uiso 1 1 calc R U . . .
C48 C 0.0375(8) 0.3263(6) 0.2632(5) 0.061(3) Uani 1 1 d . . . . .
C49 C -0.3601(10) 0.4265(7) 0.1988(5) 0.075(3) Uani 1 1 d . . . . .
C50 C -0.5500(9) 0.4262(6) 0.1456(5) 0.082(3) Uani 1 1 d . . . . .
H50 H -0.6154 0.4256 0.1283 0.098 Uiso 1 1 calc R U . . .
C51 C 0.0700(8) 0.2833(6) 0.0303(6) 0.076(3) Uani 1 1 d . . . . .
H51 H 0.1320 0.2432 0.0114 0.091 Uiso 1 1 calc R U . . .
C52 C -0.3114(10) 0.0926(6) 0.1887(5) 0.082(3) Uani 1 1 d . . . . .
H52 H -0.2859 0.0755 0.1456 0.098 Uiso 1 1 calc R U . . .
C53 C -0.1133(8) 0.3016(6) 0.1907(6) 0.076(3) Uani 1 1 d . . . . .
C54 C -0.2617(7) 0.2206(5) 0.5769(4) 0.081(3) Uani 1 1 d . . . . .
H54A H -0.2882 0.2780 0.5563 0.098 Uiso 1 1 calc R U . . .
H54B H -0.3204 0.1946 0.5792 0.098 Uiso 1 1 calc R U . . .
H54C H -0.2423 0.2194 0.6222 0.098 Uiso 1 1 calc R U . . .
C55 C 0.0505(9) 0.5309(5) 0.4153(5) 0.075(3) Uani 1 1 d . . . . .
H55 H 0.0326 0.5547 0.4561 0.090 Uiso 1 1 calc R U . . .
C56 C -0.4163(10) 0.0915(6) 0.2162(6) 0.085(3) Uani 1 1 d . . . . .
H56 H -0.4622 0.0733 0.1930 0.102 Uiso 1 1 calc R U . . .
C57 C -0.1226(7) 0.1499(5) 0.0877(4) 0.075(3) Uani 1 1 d . . . . .
H57A H -0.1881 0.1974 0.0781 0.090 Uiso 1 1 calc R U . . .
H57B H -0.0562 0.1610 0.0634 0.090 Uiso 1 1 calc R U . . .
H57C H -0.1315 0.1007 0.0736 0.090 Uiso 1 1 calc R U . . .
C58 C -0.4575(10) 0.4938(7) 0.2051(5) 0.082(3) Uani 1 1 d . . . . .
C59 C 0.1839(9) 0.4696(6) 0.3300(5) 0.078(3) Uani 1 1 d . . . . .
H59 H 0.2590 0.4527 0.3115 0.093 Uiso 1 1 calc R U . . .
C60 C -0.3663(7) -0.1514(6) 0.5671(5) 0.081(3) Uani 1 1 d . . . . .
H60A H -0.4101 -0.1791 0.6002 0.097 Uiso 1 1 calc R U . . .
H60B H -0.3686 -0.1658 0.5226 0.097 Uiso 1 1 calc R U . . .
H60C H -0.2891 -0.1694 0.5784 0.097 Uiso 1 1 calc R U . . .
C61 C -0.3578(9) -0.0150(8) 0.5218(6) 0.079(3) Uani 1 1 d . . . . .
C62 C -0.1685(8) 0.6592(6) 0.2744(5) 0.072(3) Uani 1 1 d . . . . .
H62 H -0.1079 0.6379 0.2429 0.086 Uiso 1 1 calc R U . . .
C63 C -0.4481(8) 0.6729(5) 0.1998(5) 0.084(3) Uani 1 1 d . . . . .
H63A H -0.4343 0.7101 0.2273 0.101 Uiso 1 1 calc R U . . .
H63B H -0.3939 0.6663 0.1605 0.101 Uiso 1 1 calc R U . . .
H63C H -0.5233 0.6964 0.1854 0.101 Uiso 1 1 calc R U . . .
C64 C -0.0913(7) 0.0555(5) 0.5676(4) 0.075(3) Uani 1 1 d . . . . .
H64A H -0.0254 0.0235 0.5417 0.090 Uiso 1 1 calc R U . . .
H64B H -0.0730 0.0553 0.6129 0.090 Uiso 1 1 calc R U . . .
H64C H -0.1510 0.0305 0.5699 0.090 Uiso 1 1 calc R U . . .
C65 C -0.3417(9) 0.7225(7) 0.3663(5) 0.084(3) Uani 1 1 d . . . . .
H65 H -0.4009 0.7449 0.3983 0.101 Uiso 1 1 calc R U . . .
C66 C 0.0300(9) 0.3614(7) -0.0046(6) 0.080(3) Uani 1 1 d . . . . .
C67 C 0.0753(9) 0.2843(6) 0.4278(6) 0.081(3) Uani 1 1 d . . . . .
H67 H 0.0928 0.3017 0.3821 0.097 Uiso 1 1 calc R U . . .
C68 C -0.3570(8) 0.1216(7) 0.4817(5) 0.070(3) Uani 1 1 d . . . . .
H68 H -0.3880 0.1796 0.4821 0.083 Uiso 1 1 calc R U . . .
C69 C -0.2700(8) -0.0459(7) 0.4777(5) 0.077(3) Uani 1 1 d . . . . .
H69 H -0.2405 -0.1038 0.4759 0.092 Uiso 1 1 calc R U . . .
C70 C 0.1233(9) 0.3034(6) 0.4759(6) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.1743 0.3340 0.4623 0.099 Uiso 1 1 calc R U . . .
C71 C -0.2807(10) 0.7711(7) 0.3317(6) 0.081(3) Uani 1 1 d . . . . .
C72 C -0.3169(8) 0.6394(6) 0.3545(5) 0.076(3) Uani 1 1 d . . . . .
H72 H -0.3594 0.6054 0.3776 0.091 Uiso 1 1 calc R U . . .
C73 C -0.4559(10) 0.3604(7) 0.1413(6) 0.094(4) Uani 1 1 d . . . . .
H73 H -0.4559 0.3149 0.1202 0.113 Uiso 1 1 calc R U . . .
C74 C -0.1963(9) 0.7407(7) 0.2864(5) 0.086(3) Uani 1 1 d . . . . .
H74 H -0.1555 0.7753 0.2624 0.103 Uiso 1 1 calc R U . . .
C75 C 0.1731(8) 0.3341(6) -0.0965(5) 0.086(3) Uani 1 1 d . . . . .
H75A H 0.1949 0.3605 -0.1402 0.104 Uiso 1 1 calc R U . . .
H75B H 0.2327 0.3216 -0.0670 0.104 Uiso 1 1 calc R U . . .
H75C H 0.1594 0.2827 -0.1021 0.104 Uiso 1 1 calc R U . . .
C76 C 0.4502(9) -0.0921(6) 0.2808(6) 0.107(4) Uani 1 1 d . . . . .
H76A H 0.5107 -0.1361 0.2614 0.128 Uiso 1 1 calc R U . . .
H76B H 0.4786 -0.0696 0.3136 0.128 Uiso 1 1 calc R U . . .
H76C H 0.3913 -0.1148 0.3029 0.128 Uiso 1 1 calc R U . . .
C77 C 0.0160(7) 0.0423(5) 0.2007(5) 0.085(3) Uani 1 1 d . . . . .
H77A H 0.0212 0.0349 0.2491 0.102 Uiso 1 1 calc R U . . .
H77B H 0.0082 -0.0078 0.1874 0.102 Uiso 1 1 calc R U . . .
H77C H 0.0835 0.0526 0.1772 0.102 Uiso 1 1 calc R U . . .
C78 C -0.1127(7) 0.3985(6) 0.0851(6) 0.076(3) Uani 1 1 d . . . . .
H78 H -0.1748 0.4386 0.1039 0.092 Uiso 1 1 calc R U . . .
C79 C 0.1279(8) 0.4327(5) 0.1477(4) 0.079(3) Uani 1 1 d . . . . .
H79A H 0.1860 0.4593 0.1334 0.095 Uiso 1 1 calc R U . . .
H79B H 0.1328 0.3928 0.1170 0.095 Uiso 1 1 calc R U . . .
H79C H 0.0548 0.4748 0.1471 0.095 Uiso 1 1 calc R U . . .
C80 C -0.3780(12) 0.3878(6) 0.4441(6) 0.087(4) Uani 1 1 d . . . . .
C81 C -0.4493(12) 0.3394(6) 0.3609(6) 0.090(4) Uani 1 1 d . . . . .
H81 H -0.4360 0.3185 0.3190 0.108 Uiso 1 1 calc R U . . .
C82 C -0.5373(7) 0.5827(6) 0.3255(5) 0.085(3) Uani 1 1 d . . . . .
H82A H -0.5277 0.6234 0.3510 0.101 Uiso 1 1 calc R U . . .
H82B H -0.6129 0.6016 0.3114 0.101 Uiso 1 1 calc R U . . .
H82C H -0.5254 0.5294 0.3537 0.101 Uiso 1 1 calc R U . . .
C83 C -0.4811(10) 0.4003(6) 0.4837(6) 0.084(3) Uani 1 1 d . . . . .
H83 H -0.4937 0.4232 0.5247 0.101 Uiso 1 1 calc R U . . .
C84 C -0.0623(8) 0.4172(6) 0.0219(5) 0.071(3) Uani 1 1 d . . . . .
H84 H -0.0925 0.4695 -0.0031 0.085 Uiso 1 1 calc R U . . .
C85 C -0.3604(9) 0.3593(7) 0.1674(5) 0.086(3) Uani 1 1 d . . . . .
H85 H -0.2952 0.3133 0.1640 0.103 Uiso 1 1 calc R U . . .
C86 C -0.3679(10) 0.3609(6) 0.3853(6) 0.092(4) Uani 1 1 d . . . . .
H86 H -0.3000 0.3561 0.3581 0.110 Uiso 1 1 calc R U . . .
C87 C 0.1592(9) 0.5102(6) 0.3854(5) 0.080(3) Uani 1 1 d . . . . .
H87 H 0.2151 0.5240 0.4033 0.095 Uiso 1 1 calc R U . . .
C88 C 0.1382(12) 0.0612(9) -0.0428(11) 0.121(5) Uani 1 1 d . . . . .
H88 H 0.0686 0.0646 -0.0568 0.145 Uiso 1 1 calc R U . . .
C89 C -0.2663(9) 0.9068(6) 0.3119(5) 0.101(4) Uani 1 1 d . . . . .
H89A H -0.2976 0.9607 0.3286 0.121 Uiso 1 1 calc R U . . .
H89B H -0.1861 0.8866 0.3158 0.121 Uiso 1 1 calc R U . . .
H89C H -0.2803 0.9126 0.2648 0.121 Uiso 1 1 calc R U . . .
C90 C 0.4359(11) 0.3498(8) -0.0072(6) 0.083(3) Uani 1 1 d . . . . .
C91 C -0.5625(10) 0.3776(6) 0.4598(6) 0.092(4) Uani 1 1 d . . . . .
H91 H -0.6300 0.3821 0.4874 0.110 Uiso 1 1 calc R U . . .
C92 C -0.2900(8) 0.4145(6) 0.4659(6) 0.102(4) Uani 1 1 d . . . . .
H92A H -0.3131 0.4322 0.5105 0.122 Uiso 1 1 calc R U . . .
H92B H -0.2209 0.3683 0.4673 0.122 Uiso 1 1 calc R U . . .
H92C H -0.2779 0.4607 0.4342 0.122 Uiso 1 1 calc R U . . .
C93 C -0.5527(10) 0.3489(6) 0.3991(7) 0.091(4) Uani 1 1 d . . . . .
H93 H -0.6119 0.3363 0.3838 0.109 Uiso 1 1 calc R U . . .
C94 C 0.3131(13) 0.0903(8) -0.0619(11) 0.106(4) Uani 1 1 d . . . . .
C95 C 0.8768(10) 0.3354(7) -0.2134(10) 0.129(6) Uani 1 1 d . . . . .
H95 H 0.8876 0.3828 -0.2408 0.155 Uiso 1 1 calc R U . . .
C96 C 0.3365(14) 0.0538(11) 0.0021(10) 0.129(5) Uani 1 1 d . . . . .
H96 H 0.4043 0.0517 0.0180 0.154 Uiso 1 1 calc R U . . .
C97 C 0.2130(17) 0.0939(7) -0.0855(7) 0.115(4) Uani 1 1 d . . . . .
H97 H 0.1964 0.1181 -0.1298 0.137 Uiso 1 1 calc R U . . .
C98 C 0.8307(11) 0.2846(10) -0.2364(7) 0.124(5) Uani 1 1 d . . . . .
H98 H 0.8088 0.2979 -0.2807 0.149 Uiso 1 1 calc R U . . .
C99 C 0.3799(11) 0.3019(12) 0.0326(8) 0.124(5) Uani 1 1 d . . . . .
H99 H 0.3034 0.3230 0.0472 0.149 Uiso 1 1 calc R U . . .
C100 C 0.9071(11) 0.3153(12) -0.1482(9) 0.135(6) Uani 1 1 d . . . . .
H100 H 0.9366 0.3511 -0.1306 0.162 Uiso 1 1 calc R U . . .
C101 C 0.8147(10) 0.2154(10) -0.1989(9) 0.112(5) Uani 1 1 d . . . . .
C102 C 0.5429(11) 0.3195(10) -0.0306(6) 0.118(5) Uani 1 1 d . . . . .
H102 H 0.5791 0.3536 -0.0599 0.142 Uiso 1 1 calc R U . . .
C103 C 0.2640(18) 0.0210(10) 0.0427(10) 0.138(7) Uani 1 1 d . . . . .
H103 H 0.2811 -0.0038 0.0867 0.166 Uiso 1 1 calc R U . . .
C104 C 0.167(2) 0.0235(9) 0.0207(10) 0.150(7) Uani 1 1 d . . . . .
H104 H 0.1184 -0.0011 0.0493 0.179 Uiso 1 1 calc R U . . .
C105 C 0.6006(15) 0.2356(15) -0.0107(9) 0.154(8) Uani 1 1 d . . . . .
H105 H 0.6776 0.2136 -0.0239 0.185 Uiso 1 1 calc R U . . .
C106 C 0.8462(11) 0.1997(9) -0.1350(9) 0.133(6) Uani 1 1 d . . . . .
H106 H 0.8328 0.1536 -0.1069 0.160 Uiso 1 1 calc R U . . .
C107 C 0.442(2) 0.2188(13) 0.0510(9) 0.158(8) Uani 1 1 d . . . . .
H107 H 0.4083 0.1844 0.0817 0.189 Uiso 1 1 calc R U . . .
C108 C 0.3693(11) 0.4398(8) -0.0260(6) 0.151(5) Uani 1 1 d . . . . .
H10A H 0.2936 0.4503 -0.0042 0.181 Uiso 1 1 calc R U . . .
H10B H 0.4049 0.4761 -0.0112 0.181 Uiso 1 1 calc R U . . .
H10C H 0.3666 0.4511 -0.0746 0.181 Uiso 1 1 calc R U . . .
C109 C 0.8963(12) 0.2472(11) -0.1093(7) 0.136(6) Uani 1 1 d . . . . .
H109 H 0.9220 0.2323 -0.0659 0.163 Uiso 1 1 calc R U . . .
C110 C 0.7594(10) 0.1578(8) -0.2173(7) 0.150(6) Uani 1 1 d . . . . .
H11A H 0.7601 0.1136 -0.1803 0.180 Uiso 1 1 calc R U . . .
H11B H 0.6824 0.1885 -0.2261 0.180 Uiso 1 1 calc R U . . .
H11C H 0.7995 0.1336 -0.2575 0.180 Uiso 1 1 calc R U . . .
C111 C 0.545(2) 0.1877(17) 0.0271(10) 0.191(12) Uani 1 1 d . . . . .
H111 H 0.5816 0.1302 0.0368 0.229 Uiso 1 1 calc R U . . .
C112 C 0.3946(11) 0.1255(8) -0.1062(7) 0.162(6) Uani 1 1 d . . . . .
H11D H 0.3651 0.1488 -0.1496 0.194 Uiso 1 1 calc R U . . .
H11E H 0.4069 0.1691 -0.0853 0.194 Uiso 1 1 calc R U . . .
H11F H 0.4651 0.0817 -0.1127 0.194 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C79 1.870(8) . ?
Si1 C48 1.871(9) . ?
Si1 C33 1.876(9) . ?
Si1 C17 1.895(8) . ?
Si2 C58 1.834(11) . ?
Si2 C63 1.856(8) . ?
Si2 C82 1.878(9) . ?
Si2 C15 1.906(9) . ?
Si3 C57 1.848(8) . ?
Si3 C77 1.868(8) . ?
Si3 C25 1.874(9) . ?
Si3 C9 1.877(8) . ?
Si4 C54 1.848(8) . ?
Si4 C64 1.856(8) . ?
Si4 C21 1.875(9) . ?
Si4 C24 1.877(9) . ?
O5 C66 1.393(11) . ?
O5 C75 1.437(9) . ?
O6 C71 1.378(11) . ?
O6 C89 1.418(11) . ?
O7 C20 1.363(10) . ?
O7 C76 1.421(11) . ?
O8 C61 1.406(11) . ?
O8 C60 1.436(9) . ?
C9 C53 1.343(11) . ?
C9 C10 1.512(12) . ?
C10 C11 1.424(12) . ?
C10 C12 1.452(12) . ?
C11 C23 1.413(12) . ?
C11 C26 1.512(13) . ?
C12 C36 1.394(12) . ?
C12 C31 1.507(12) . ?
C13 C39 1.344(11) . ?
C13 C47 1.394(11) . ?
C13 H13 0.9500 . ?
C14 C19 1.401(11) . ?
C14 C35 1.402(11) . ?
C14 C48 1.478(11) . ?
C15 C41 1.402(11) . ?
C15 C42 1.425(11) . ?
C16 C44 1.399(11) . ?
C16 C39 1.415(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.372(11) . ?
C18 C78 1.387(12) . ?
C18 C53 1.490(13) . ?
C19 C42 1.435(11) . ?
C19 C29 1.501(12) . ?
C20 C44 1.357(12) . ?
C20 C47 1.408(12) . ?
C21 C32 1.389(12) . ?
C21 C37 1.441(13) . ?
C22 C51 1.381(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(12) . ?
C23 C37 1.469(12) . ?
C24 C36 1.366(11) . ?
C25 C31 1.387(11) . ?
C25 C52 1.427(12) . ?
C26 C48 1.331(12) . ?
C26 C39 1.479(12) . ?
C27 C56 1.388(12) . ?
C27 C45 1.397(11) . ?
C27 H27 0.9500 . ?
C28 C70 1.392(12) . ?
C28 C32 1.413(12) . ?
C28 H28 0.9500 . ?
C29 C33 1.378(11) . ?
C29 C43 1.392(11) . ?
C30 C62 1.371(11) . ?
C30 C72 1.394(11) . ?
C30 C42 1.507(11) . ?
C31 C45 1.411(12) . ?
C32 H32 0.9500 . ?
C33 C59 1.405(11) . ?
C34 C38 1.371(12) . ?
C34 C69 1.378(12) . ?
C34 H34 0.9500 . ?
C35 C41 1.398(11) . ?
C35 C53 1.530(12) . ?
C36 C38 1.502(13) . ?
C37 C67 1.408(12) . ?
C38 C68 1.368(11) . ?
C40 C50 1.362(11) . ?
C40 C58 1.423(12) . ?
C40 H40 0.9500 . ?
C41 C49 1.543(12) . ?
C43 C55 1.396(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C68 1.388(12) . ?
C46 C61 1.389(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C85 1.408(12) . ?
C49 C58 1.408(12) . ?
C50 C73 1.364(12) . ?
C50 H50 0.9500 . ?
C51 C66 1.388(13) . ?
C51 H51 0.9500 . ?
C52 C56 1.384(12) . ?
C52 H52 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C87 1.395(12) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 C87 1.367(11) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C69 1.355(12) . ?
C62 C74 1.385(12) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C71 1.372(13) . ?
C65 C72 1.414(12) . ?
C65 H65 0.9500 . ?
C66 C84 1.366(11) . ?
C67 C70 1.352(12) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C74 1.344(13) . ?
C72 H72 0.9500 . ?
C73 C85 1.386(13) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C84 1.395(12) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C86 1.324(13) . ?
C80 C83 1.418(13) . ?
C80 C92 1.481(13) . ?
C81 C86 1.379(13) . ?
C81 C93 1.413(13) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C91 1.386(12) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C104 1.391(18) . ?
C88 C97 1.396(15) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C102 1.345(14) . ?
C90 C99 1.363(16) . ?
C90 C108 1.524(15) . ?
C91 C93 1.375(13) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C94 C96 1.379(18) . ?
C94 C97 1.404(16) . ?
C94 C112 1.496(15) . ?
C95 C98 1.365(16) . ?
C95 C100 1.389(16) . ?
C95 H95 0.9500 . ?
C96 C103 1.354(18) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C101 1.366(16) . ?
C98 H98 0.9500 . ?
C99 C107 1.41(2) . ?
C99 H99 0.9500 . ?
C100 C109 1.342(17) . ?
C100 H100 0.9500 . ?
C101 C106 1.372(17) . ?
C101 C110 1.501(14) . ?
C102 C105 1.415(19) . ?
C102 H102 0.9500 . ?
C103 C104 1.35(2) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C111 1.34(2) . ?
C105 H105 0.9500 . ?
C106 C109 1.381(16) . ?
C106 H106 0.9500 . ?
C107 C111 1.31(2) . ?
C107 H107 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 0.9500 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 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
C79 Si1 C48 110.6(4) . . ?
C79 Si1 C33 112.0(4) . . ?
C48 Si1 C33 95.7(4) . . ?
C79 Si1 C17 112.9(4) . . ?
C48 Si1 C17 116.4(4) . . ?
C33 Si1 C17 107.8(4) . . ?
C58 Si2 C63 114.7(5) . . ?
C58 Si2 C82 106.8(4) . . ?
C63 Si2 C82 109.8(4) . . ?
C58 Si2 C15 91.3(5) . . ?
C63 Si2 C15 113.8(4) . . ?
C82 Si2 C15 119.3(4) . . ?
C57 Si3 C77 111.9(4) . . ?
C57 Si3 C25 107.8(4) . . ?
C77 Si3 C25 112.2(4) . . ?
C57 Si3 C9 115.9(4) . . ?
C77 Si3 C9 111.2(4) . . ?
C25 Si3 C9 96.8(4) . . ?
C54 Si4 C64 107.6(4) . . ?
C54 Si4 C21 110.8(4) . . ?
C64 Si4 C21 113.1(4) . . ?
C54 Si4 C24 117.3(4) . . ?
C64 Si4 C24 116.0(4) . . ?
C21 Si4 C24 91.3(5) . . ?
C66 O5 C75 117.4(8) . . ?
C71 O6 C89 115.7(9) . . ?
C20 O7 C76 114.5(8) . . ?
C61 O8 C60 116.3(8) . . ?
C53 C9 C10 118.5(9) . . ?
C53 C9 Si3 131.3(8) . . ?
C10 C9 Si3 109.9(7) . . ?
C11 C10 C12 118.6(9) . . ?
C11 C10 C9 117.8(9) . . ?
C12 C10 C9 123.3(9) . . ?
C23 C11 C10 121.0(10) . . ?
C23 C11 C26 123.7(9) . . ?
C10 C11 C26 115.2(9) . . ?
C36 C12 C10 118.4(9) . . ?
C36 C12 C31 123.3(10) . . ?
C10 C12 C31 118.3(9) . . ?
C39 C13 C47 123.0(11) . . ?
C39 C13 H13 118.5 . . ?
C47 C13 H13 118.5 . . ?
C19 C14 C35 122.0(9) . . ?
C19 C14 C48 122.1(9) . . ?
C35 C14 C48 115.7(9) . . ?
C41 C15 C42 121.0(8) . . ?
C41 C15 Si2 110.6(8) . . ?
C42 C15 Si2 128.3(7) . . ?
C44 C16 C39 121.5(9) . . ?
C44 C16 H16 119.3 . . ?
C39 C16 H16 119.3 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C78 119.7(11) . . ?
C22 C18 C53 118.9(10) . . ?
C78 C18 C53 120.9(9) . . ?
C14 C19 C42 118.3(10) . . ?
C14 C19 C29 121.3(9) . . ?
C42 C19 C29 120.4(8) . . ?
C44 C20 O7 126.7(10) . . ?
C44 C20 C47 118.4(10) . . ?
O7 C20 C47 114.8(10) . . ?
C32 C21 C37 119.6(10) . . ?
C32 C21 Si4 130.2(9) . . ?
C37 C21 Si4 110.0(9) . . ?
C18 C22 C51 120.7(10) . . ?
C18 C22 H22 119.7 . . ?
C51 C22 H22 119.7 . . ?
C11 C23 C24 117.3(9) . . ?
C11 C23 C37 125.4(11) . . ?
C24 C23 C37 117.2(10) . . ?
C36 C24 C23 122.0(9) . . ?
C36 C24 Si4 129.3(9) . . ?
C23 C24 Si4 108.4(8) . . ?
C31 C25 C52 119.3(9) . . ?
C31 C25 Si3 120.7(8) . . ?
C52 C25 Si3 119.8(8) . . ?
C48 C26 C39 122.0(10) . . ?
C48 C26 C11 124.4(10) . . ?
C39 C26 C11 113.4(9) . . ?
C56 C27 C45 120.9(10) . . ?
C56 C27 H27 119.5 . . ?
C45 C27 H27 119.5 . . ?
C70 C28 C32 116.6(10) . . ?
C70 C28 H28 121.7 . . ?
C32 C28 H28 121.7 . . ?
C33 C29 C43 121.2(9) . . ?
C33 C29 C19 118.0(9) . . ?
C43 C29 C19 120.7(9) . . ?
C62 C30 C72 120.5(9) . . ?
C62 C30 C42 119.4(9) . . ?
C72 C30 C42 120.1(10) . . ?
C25 C31 C45 118.3(9) . . ?
C25 C31 C12 122.5(9) . . ?
C45 C31 C12 119.2(9) . . ?
C21 C32 C28 121.6(11) . . ?
C21 C32 H32 119.2 . . ?
C28 C32 H32 119.2 . . ?
C29 C33 C59 116.8(9) . . ?
C29 C33 Si1 121.8(7) . . ?
C59 C33 Si1 120.5(7) . . ?
C38 C34 C69 120.7(10) . . ?
C38 C34 H34 119.6 . . ?
C69 C34 H34 119.6 . . ?
C41 C35 C14 119.7(9) . . ?
C41 C35 C53 123.2(9) . . ?
C14 C35 C53 117.0(8) . . ?
C24 C36 C12 121.6(11) . . ?
C24 C36 C38 114.6(9) . . ?
C12 C36 C38 123.6(9) . . ?
C67 C37 C21 117.8(10) . . ?
C67 C37 C23 129.0(11) . . ?
C21 C37 C23 113.0(11) . . ?
C68 C38 C34 119.3(11) . . ?
C68 C38 C36 121.8(10) . . ?
C34 C38 C36 118.8(9) . . ?
C13 C39 C16 116.6(10) . . ?
C13 C39 C26 121.0(10) . . ?
C16 C39 C26 122.2(9) . . ?
C50 C40 C58 121.7(10) . . ?
C50 C40 H40 119.2 . . ?
C58 C40 H40 119.2 . . ?
C35 C41 C15 119.5(9) . . ?
C35 C41 C49 128.2(9) . . ?
C15 C41 C49 112.0(8) . . ?
C15 C42 C19 119.0(8) . . ?
C15 C42 C30 117.0(9) . . ?
C19 C42 C30 123.0(9) . . ?
C29 C43 C55 120.4(9) . . ?
C29 C43 H43 119.8 . . ?
C55 C43 H43 119.8 . . ?
C20 C44 C16 120.5(10) . . ?
C20 C44 H44 119.7 . . ?
C16 C44 H44 119.7 . . ?
C27 C45 C31 121.2(9) . . ?
C27 C45 H45 119.4 . . ?
C31 C45 H45 119.4 . . ?
C68 C46 C61 116.7(10) . . ?
C68 C46 H46 121.6 . . ?
C61 C46 H46 121.6 . . ?
C13 C47 C20 119.9(10) . . ?
C13 C47 H47 120.1 . . ?
C20 C47 H47 120.1 . . ?
C26 C48 C14 118.2(9) . . ?
C26 C48 Si1 132.2(8) . . ?
C14 C48 Si1 108.8(7) . . ?
C85 C49 C58 120.0(10) . . ?
C85 C49 C41 124.5(10) . . ?
C58 C49 C41 115.5(9) . . ?
C40 C50 C73 120.4(11) . . ?
C40 C50 H50 119.8 . . ?
C73 C50 H50 119.8 . . ?
C22 C51 C66 120.1(9) . . ?
C22 C51 H51 120.0 . . ?
C66 C51 H51 120.0 . . ?
C56 C52 C25 122.1(10) . . ?
C56 C52 H52 119.0 . . ?
C25 C52 H52 119.0 . . ?
C9 C53 C18 122.5(9) . . ?
C9 C53 C35 123.3(10) . . ?
C18 C53 C35 114.2(8) . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C87 C55 C43 119.1(9) . . ?
C87 C55 H55 120.4 . . ?
C43 C55 H55 120.4 . . ?
C52 C56 C27 118.0(10) . . ?
C52 C56 H56 121.0 . . ?
C27 C56 H56 121.0 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 C40 117.1(9) . . ?
C49 C58 Si2 110.5(9) . . ?
C40 C58 Si2 132.3(9) . . ?
C87 C59 C33 123.3(10) . . ?
C87 C59 H59 118.4 . . ?
C33 C59 H59 118.4 . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C69 C61 C46 122.6(12) . . ?
C69 C61 O8 124.2(11) . . ?
C46 C61 O8 113.1(10) . . ?
C30 C62 C74 120.3(10) . . ?
C30 C62 H62 119.9 . . ?
C74 C62 H62 119.9 . . ?
Si2 C63 H63A 109.5 . . ?
Si2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si4 C64 H64A 109.5 . . ?
Si4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C71 C65 C72 120.4(11) . . ?
C71 C65 H65 119.8 . . ?
C72 C65 H65 119.8 . . ?
C84 C66 C51 119.3(11) . . ?
C84 C66 O5 114.9(11) . . ?
C51 C66 O5 125.8(10) . . ?
C70 C67 C37 120.3(11) . . ?
C70 C67 H67 119.9 . . ?
C37 C67 H67 119.9 . . ?
C38 C68 C46 121.7(11) . . ?
C38 C68 H68 119.1 . . ?
C46 C68 H68 119.1 . . ?
C61 C69 C34 118.9(10) . . ?
C61 C69 H69 120.6 . . ?
C34 C69 H69 120.6 . . ?
C67 C70 C28 124.0(11) . . ?
C67 C70 H70 118.0 . . ?
C28 C70 H70 118.0 . . ?
C74 C71 C65 120.8(12) . . ?
C74 C71 O6 127.3(12) . . ?
C65 C71 O6 111.9(12) . . ?
C30 C72 C65 117.7(10) . . ?
C30 C72 H72 121.2 . . ?
C65 C72 H72 121.2 . . ?
C50 C73 C85 120.7(10) . . ?
C50 C73 H73 119.6 . . ?
C85 C73 H73 119.6 . . ?
C71 C74 C62 120.4(11) . . ?
C71 C74 H74 119.8 . . ?
C62 C74 H74 119.8 . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O7 C76 H76A 109.5 . . ?
O7 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O7 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si3 C77 H77A 109.5 . . ?
Si3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C18 C78 C84 119.2(9) . . ?
C18 C78 H78 120.4 . . ?
C84 C78 H78 120.4 . . ?
Si1 C79 H79A 109.5 . . ?
Si1 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si1 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C86 C80 C83 118.6(12) . . ?
C86 C80 C92 121.9(13) . . ?
C83 C80 C92 119.0(11) . . ?
C86 C81 C93 119.0(11) . . ?
C86 C81 H81 120.5 . . ?
C93 C81 H81 120.5 . . ?
Si2 C82 H82A 109.5 . . ?
Si2 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si2 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C91 C83 C80 117.0(11) . . ?
C91 C83 H83 121.5 . . ?
C80 C83 H83 121.5 . . ?
C66 C84 C78 120.9(10) . . ?
C66 C84 H84 119.5 . . ?
C78 C84 H84 119.5 . . ?
C73 C85 C49 119.9(11) . . ?
C73 C85 H85 120.1 . . ?
C49 C85 H85 120.1 . . ?
C80 C86 C81 124.5(13) . . ?
C80 C86 H86 117.8 . . ?
C81 C86 H86 117.8 . . ?
C59 C87 C55 118.8(10) . . ?
C59 C87 H87 120.6 . . ?
C55 C87 H87 120.6 . . ?
C104 C88 C97 118.8(17) . . ?
C104 C88 H88 120.6 . . ?
C97 C88 H88 120.6 . . ?
O6 C89 H89A 109.5 . . ?
O6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C102 C90 C99 122.3(14) . . ?
C102 C90 C108 121.4(15) . . ?
C99 C90 C108 116.2(13) . . ?
C93 C91 C83 124.8(12) . . ?
C93 C91 H91 117.6 . . ?
C83 C91 H91 117.6 . . ?
C80 C92 H92A 109.5 . . ?
C80 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C80 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 C81 116.0(11) . . ?
C91 C93 H93 122.0 . . ?
C81 C93 H93 122.0 . . ?
C96 C94 C97 119.9(15) . . ?
C96 C94 C112 120.1(18) . . ?
C97 C94 C112 120(2) . . ?
C98 C95 C100 117.4(13) . . ?
C98 C95 H95 121.3 . . ?
C100 C95 H95 121.3 . . ?
C103 C96 C94 120.8(19) . . ?
C103 C96 H96 119.6 . . ?
C94 C96 H96 119.6 . . ?
C88 C97 C94 118.6(14) . . ?
C88 C97 H97 120.7 . . ?
C94 C97 H97 120.7 . . ?
C95 C98 C101 123.2(15) . . ?
C95 C98 H98 118.4 . . ?
C101 C98 H98 118.4 . . ?
C90 C99 C107 116.2(15) . . ?
C90 C99 H99 121.9 . . ?
C107 C99 H99 121.9 . . ?
C109 C100 C95 122.4(15) . . ?
C109 C100 H100 118.8 . . ?
C95 C100 H100 118.8 . . ?
C98 C101 C106 116.0(14) . . ?
C98 C101 C110 128.0(17) . . ?
C106 C101 C110 115.9(17) . . ?
C90 C102 C105 118.7(15) . . ?
C90 C102 H102 120.7 . . ?
C105 C102 H102 120.7 . . ?
C104 C103 C96 120(2) . . ?
C104 C103 H103 119.9 . . ?
C96 C103 H103 119.9 . . ?
C103 C104 C88 122(2) . . ?
C103 C104 H104 119.2 . . ?
C88 C104 H104 119.2 . . ?
C111 C105 C102 119(2) . . ?
C111 C105 H105 120.4 . . ?
C102 C105 H105 120.4 . . ?
C101 C106 C109 123.7(16) . . ?
C101 C106 H106 118.1 . . ?
C109 C106 H106 118.1 . . ?
C111 C107 C99 122(2) . . ?
C111 C107 H107 118.9 . . ?
C99 C107 H107 118.9 . . ?
C90 C108 H10A 109.5 . . ?
C90 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C90 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C100 C109 C106 117.1(15) . . ?
C100 C109 H109 121.5 . . ?
C106 C109 H109 121.5 . . ?
C101 C110 H11A 109.5 . . ?
C101 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C101 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C107 C111 C105 121(3) . . ?
C107 C111 H111 119.4 . . ?
C105 C111 H111 119.4 . . ?
C94 C112 H11D 109.5 . . ?
C94 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C94 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 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
C57 Si3 C9 C53 -6.9(11) . . . . ?
C77 Si3 C9 C53 122.4(9) . . . . ?
C25 Si3 C9 C53 -120.6(9) . . . . ?
C57 Si3 C9 C10 166.5(6) . . . . ?
C77 Si3 C9 C10 -64.2(7) . . . . ?
C25 Si3 C9 C10 52.8(6) . . . . ?
C53 C9 C10 C11 -55.0(11) . . . . ?
Si3 C9 C10 C11 130.6(7) . . . . ?
C53 C9 C10 C12 132.1(9) . . . . ?
Si3 C9 C10 C12 -42.2(9) . . . . ?
C12 C10 C11 C23 -11.1(12) . . . . ?
C9 C10 C11 C23 175.8(8) . . . . ?
C12 C10 C11 C26 164.8(8) . . . . ?
C9 C10 C11 C26 -8.3(11) . . . . ?
C11 C10 C12 C36 4.3(12) . . . . ?
C9 C10 C12 C36 177.0(8) . . . . ?
C11 C10 C12 C31 -176.1(7) . . . . ?
C9 C10 C12 C31 -3.4(12) . . . . ?
C35 C14 C19 C42 4.9(14) . . . . ?
C48 C14 C19 C42 179.3(8) . . . . ?
C35 C14 C19 C29 -177.4(9) . . . . ?
C48 C14 C19 C29 -3.0(14) . . . . ?
C76 O7 C20 C44 -9.2(14) . . . . ?
C76 O7 C20 C47 172.7(8) . . . . ?
C54 Si4 C21 C32 55.1(10) . . . . ?
C64 Si4 C21 C32 -65.8(9) . . . . ?
C24 Si4 C21 C32 175.1(9) . . . . ?
C54 Si4 C21 C37 -120.7(6) . . . . ?
C64 Si4 C21 C37 118.4(7) . . . . ?
C24 Si4 C21 C37 -0.7(6) . . . . ?
C78 C18 C22 C51 -0.2(14) . . . . ?
C53 C18 C22 C51 -171.6(9) . . . . ?
C10 C11 C23 C24 8.3(12) . . . . ?
C26 C11 C23 C24 -167.2(9) . . . . ?
C10 C11 C23 C37 -174.8(8) . . . . ?
C26 C11 C23 C37 9.6(14) . . . . ?
C11 C23 C24 C36 1.3(13) . . . . ?
C37 C23 C24 C36 -175.8(8) . . . . ?
C11 C23 C24 Si4 175.6(6) . . . . ?
C37 C23 C24 Si4 -1.6(9) . . . . ?
C54 Si4 C24 C36 -70.7(9) . . . . ?
C64 Si4 C24 C36 58.2(9) . . . . ?
C21 Si4 C24 C36 174.9(8) . . . . ?
C54 Si4 C24 C23 115.6(7) . . . . ?
C64 Si4 C24 C23 -115.4(6) . . . . ?
C21 Si4 C24 C23 1.3(6) . . . . ?
C57 Si3 C25 C31 -151.6(7) . . . . ?
C77 Si3 C25 C31 84.8(8) . . . . ?
C9 Si3 C25 C31 -31.5(8) . . . . ?
C57 Si3 C25 C52 23.1(8) . . . . ?
C77 Si3 C25 C52 -100.6(7) . . . . ?
C9 Si3 C25 C52 143.1(7) . . . . ?
C23 C11 C26 C48 -97.5(12) . . . . ?
C10 C11 C26 C48 86.8(11) . . . . ?
C23 C11 C26 C39 87.7(10) . . . . ?
C10 C11 C26 C39 -88.0(10) . . . . ?
C14 C19 C29 C33 36.7(13) . . . . ?
C42 C19 C29 C33 -145.6(9) . . . . ?
C14 C19 C29 C43 -139.8(10) . . . . ?
C42 C19 C29 C43 37.9(13) . . . . ?
C52 C25 C31 C45 -5.6(13) . . . . ?
Si3 C25 C31 C45 169.1(7) . . . . ?
C52 C25 C31 C12 177.0(8) . . . . ?
Si3 C25 C31 C12 -8.3(12) . . . . ?
C36 C12 C31 C25 -147.8(9) . . . . ?
C10 C12 C31 C25 32.6(12) . . . . ?
C36 C12 C31 C45 34.8(12) . . . . ?
C10 C12 C31 C45 -144.8(9) . . . . ?
C37 C21 C32 C28 -1.5(13) . . . . ?
Si4 C21 C32 C28 -176.9(7) . . . . ?
C70 C28 C32 C21 2.9(13) . . . . ?
C43 C29 C33 C59 -5.6(14) . . . . ?
C19 C29 C33 C59 177.9(8) . . . . ?
C43 C29 C33 Si1 163.7(7) . . . . ?
C19 C29 C33 Si1 -12.8(12) . . . . ?
C79 Si1 C33 C29 86.2(9) . . . . ?
C48 Si1 C33 C29 -28.8(9) . . . . ?
C17 Si1 C33 C29 -149.0(8) . . . . ?
C79 Si1 C33 C59 -104.9(8) . . . . ?
C48 Si1 C33 C59 140.1(8) . . . . ?
C17 Si1 C33 C59 20.0(9) . . . . ?
C19 C14 C35 C41 -8.5(14) . . . . ?
C48 C14 C35 C41 176.8(8) . . . . ?
C19 C14 C35 C53 168.7(9) . . . . ?
C48 C14 C35 C53 -6.0(13) . . . . ?
C23 C24 C36 C12 -8.2(13) . . . . ?
Si4 C24 C36 C12 178.9(6) . . . . ?
C23 C24 C36 C38 167.2(8) . . . . ?
Si4 C24 C36 C38 -5.7(12) . . . . ?
C10 C12 C36 C24 5.2(12) . . . . ?
C31 C12 C36 C24 -174.3(8) . . . . ?
C10 C12 C36 C38 -169.8(8) . . . . ?
C31 C12 C36 C38 10.6(13) . . . . ?
C32 C21 C37 C67 -1.0(13) . . . . ?
Si4 C21 C37 C67 175.4(7) . . . . ?
C32 C21 C37 C23 -176.3(8) . . . . ?
Si4 C21 C37 C23 0.0(9) . . . . ?
C11 C23 C37 C67 9.5(14) . . . . ?
C24 C23 C37 C67 -173.6(9) . . . . ?
C11 C23 C37 C21 -175.8(8) . . . . ?
C24 C23 C37 C21 1.1(11) . . . . ?
C69 C34 C38 C68 -3.1(15) . . . . ?
C69 C34 C38 C36 172.8(9) . . . . ?
C24 C36 C38 C68 71.5(12) . . . . ?
C12 C36 C38 C68 -113.1(10) . . . . ?
C24 C36 C38 C34 -104.2(10) . . . . ?
C12 C36 C38 C34 71.1(13) . . . . ?
C47 C13 C39 C16 1.3(13) . . . . ?
C47 C13 C39 C26 -174.4(8) . . . . ?
C44 C16 C39 C13 0.7(13) . . . . ?
C44 C16 C39 C26 176.3(8) . . . . ?
C48 C26 C39 C13 -38.0(13) . . . . ?
C11 C26 C39 C13 137.0(9) . . . . ?
C48 C26 C39 C16 146.6(9) . . . . ?
C11 C26 C39 C16 -38.4(11) . . . . ?
C14 C35 C41 C15 7.7(13) . . . . ?
C53 C35 C41 C15 -169.3(9) . . . . ?
C14 C35 C41 C49 -179.2(8) . . . . ?
C53 C35 C41 C49 3.7(15) . . . . ?
C42 C15 C41 C35 -3.7(14) . . . . ?
Si2 C15 C41 C35 176.4(7) . . . . ?
C42 C15 C41 C49 -177.8(8) . . . . ?
Si2 C15 C41 C49 2.3(10) . . . . ?
C41 C15 C42 C19 0.1(14) . . . . ?
Si2 C15 C42 C19 -179.9(7) . . . . ?
C41 C15 C42 C30 169.1(9) . . . . ?
Si2 C15 C42 C30 -10.9(13) . . . . ?
C14 C19 C42 C15 -0.7(14) . . . . ?
C29 C19 C42 C15 -178.4(9) . . . . ?
C14 C19 C42 C30 -168.9(9) . . . . ?
C29 C19 C42 C30 13.3(14) . . . . ?
C62 C30 C42 C15 -112.7(10) . . . . ?
C72 C30 C42 C15 63.3(12) . . . . ?
C62 C30 C42 C19 55.7(13) . . . . ?
C72 C30 C42 C19 -128.2(10) . . . . ?
C33 C29 C43 C55 3.8(15) . . . . ?
C19 C29 C43 C55 -179.8(8) . . . . ?
O7 C20 C44 C16 -176.6(8) . . . . ?
C47 C20 C44 C16 1.4(14) . . . . ?
C39 C16 C44 C20 -2.1(14) . . . . ?
C56 C27 C45 C31 -0.7(14) . . . . ?
C25 C31 C45 C27 4.5(14) . . . . ?
C12 C31 C45 C27 -178.0(8) . . . . ?
C39 C13 C47 C20 -2.0(14) . . . . ?
C44 C20 C47 C13 0.5(14) . . . . ?
O7 C20 C47 C13 178.8(8) . . . . ?
C39 C26 C48 C14 165.0(8) . . . . ?
C11 C26 C48 C14 -9.4(14) . . . . ?
C39 C26 C48 Si1 -26.9(14) . . . . ?
C11 C26 C48 Si1 158.7(8) . . . . ?
C19 C14 C48 C26 124.4(10) . . . . ?
C35 C14 C48 C26 -60.9(12) . . . . ?
C19 C14 C48 Si1 -46.3(11) . . . . ?
C35 C14 C48 Si1 128.4(7) . . . . ?
C79 Si1 C48 C26 129.7(10) . . . . ?
C33 Si1 C48 C26 -114.1(10) . . . . ?
C17 Si1 C48 C26 -1.0(11) . . . . ?
C79 Si1 C48 C14 -61.4(7) . . . . ?
C33 Si1 C48 C14 54.8(7) . . . . ?
C17 Si1 C48 C14 167.9(6) . . . . ?
C35 C41 C49 C85 7.2(15) . . . . ?
C15 C41 C49 C85 -179.3(9) . . . . ?
C35 C41 C49 C58 -176.2(9) . . . . ?
C15 C41 C49 C58 -2.8(12) . . . . ?
C58 C40 C50 C73 -4.4(16) . . . . ?
C18 C22 C51 C66 1.1(15) . . . . ?
C31 C25 C52 C56 3.0(14) . . . . ?
Si3 C25 C52 C56 -171.7(8) . . . . ?
C10 C9 C53 C18 163.7(8) . . . . ?
Si3 C9 C53 C18 -23.4(15) . . . . ?
C10 C9 C53 C35 -12.6(14) . . . . ?
Si3 C9 C53 C35 160.3(7) . . . . ?
C22 C18 C53 C9 -35.7(14) . . . . ?
C78 C18 C53 C9 153.1(9) . . . . ?
C22 C18 C53 C35 140.9(9) . . . . ?
C78 C18 C53 C35 -30.3(13) . . . . ?
C41 C35 C53 C9 -96.0(12) . . . . ?
C14 C35 C53 C9 86.8(12) . . . . ?
C41 C35 C53 C18 87.4(11) . . . . ?
C14 C35 C53 C18 -89.8(10) . . . . ?
C29 C43 C55 C87 2.0(14) . . . . ?
C25 C52 C56 C27 0.8(15) . . . . ?
C45 C27 C56 C52 -2.0(15) . . . . ?
C85 C49 C58 C40 -4.3(14) . . . . ?
C41 C49 C58 C40 179.0(8) . . . . ?
C85 C49 C58 Si2 178.5(7) . . . . ?
C41 C49 C58 Si2 1.8(11) . . . . ?
C50 C40 C58 C49 5.9(15) . . . . ?
C50 C40 C58 Si2 -177.7(8) . . . . ?
C63 Si2 C58 C49 116.6(8) . . . . ?
C82 Si2 C58 C49 -121.6(7) . . . . ?
C15 Si2 C58 C49 -0.4(8) . . . . ?
C63 Si2 C58 C40 -60.0(11) . . . . ?
C82 Si2 C58 C40 61.9(11) . . . . ?
C15 Si2 C58 C40 -177.0(10) . . . . ?
C29 C33 C59 C87 1.8(14) . . . . ?
Si1 C33 C59 C87 -167.6(8) . . . . ?
C68 C46 C61 C69 -1.7(14) . . . . ?
C68 C46 C61 O8 -179.8(8) . . . . ?
C60 O8 C61 C69 2.6(13) . . . . ?
C60 O8 C61 C46 -179.3(8) . . . . ?
C72 C30 C62 C74 -0.3(14) . . . . ?
C42 C30 C62 C74 175.7(9) . . . . ?
C22 C51 C66 C84 -2.9(15) . . . . ?
C22 C51 C66 O5 179.6(9) . . . . ?
C75 O5 C66 C84 177.7(8) . . . . ?
C75 O5 C66 C51 -4.7(14) . . . . ?
C21 C37 C67 C70 1.9(13) . . . . ?
C23 C37 C67 C70 176.4(9) . . . . ?
C34 C38 C68 C46 3.2(14) . . . . ?
C36 C38 C68 C46 -172.6(9) . . . . ?
C61 C46 C68 C38 -0.8(14) . . . . ?
C46 C61 C69 C34 1.7(15) . . . . ?
O8 C61 C69 C34 179.7(9) . . . . ?
C38 C34 C69 C61 0.7(15) . . . . ?
C37 C67 C70 C28 -0.4(15) . . . . ?
C32 C28 C70 C67 -2.0(14) . . . . ?
C72 C65 C71 C74 -0.2(16) . . . . ?
C72 C65 C71 O6 -180.0(8) . . . . ?
C89 O6 C71 C74 6.6(15) . . . . ?
C89 O6 C71 C65 -173.7(8) . . . . ?
C62 C30 C72 C65 -0.7(13) . . . . ?
C42 C30 C72 C65 -176.7(8) . . . . ?
C71 C65 C72 C30 1.0(14) . . . . ?
C40 C50 C73 C85 1.3(17) . . . . ?
C65 C71 C74 C62 -0.9(16) . . . . ?
O6 C71 C74 C62 178.8(9) . . . . ?
C30 C62 C74 C71 1.2(15) . . . . ?
C22 C18 C78 C84 1.1(14) . . . . ?
C53 C18 C78 C84 172.3(9) . . . . ?
C86 C80 C83 C91 4.5(15) . . . . ?
C92 C80 C83 C91 177.3(9) . . . . ?
C51 C66 C84 C78 3.8(15) . . . . ?
O5 C66 C84 C78 -178.4(8) . . . . ?
C18 C78 C84 C66 -2.9(14) . . . . ?
C50 C73 C85 C49 0.2(17) . . . . ?
C58 C49 C85 C73 1.5(15) . . . . ?
C41 C49 C85 C73 177.9(9) . . . . ?
C83 C80 C86 C81 -3.8(17) . . . . ?
C92 C80 C86 C81 -176.5(9) . . . . ?
C93 C81 C86 C80 2.4(16) . . . . ?
C33 C59 C87 C55 3.8(15) . . . . ?
C43 C55 C87 C59 -5.7(14) . . . . ?
C80 C83 C91 C93 -4.2(16) . . . . ?
C83 C91 C93 C81 2.8(16) . . . . ?
C86 C81 C93 C91 -1.7(15) . . . . ?
C97 C94 C96 C103 0(2) . . . . ?
C112 C94 C96 C103 -179.4(13) . . . . ?
C104 C88 C97 C94 -2.4(18) . . . . ?
C96 C94 C97 C88 0.9(19) . . . . ?
C112 C94 C97 C88 -179.4(10) . . . . ?
C100 C95 C98 C101 -1(2) . . . . ?
C102 C90 C99 C107 3.2(19) . . . . ?
C108 C90 C99 C107 -178.9(11) . . . . ?
C98 C95 C100 C109 2(2) . . . . ?
C95 C98 C101 C106 1(2) . . . . ?
C95 C98 C101 C110 176.2(12) . . . . ?
C99 C90 C102 C105 -2.9(19) . . . . ?
C108 C90 C102 C105 179.3(12) . . . . ?
C94 C96 C103 C104 0(2) . . . . ?
C96 C103 C104 C88 -2(3) . . . . ?
C97 C88 C104 C103 3(2) . . . . ?
C90 C102 C105 C111 4(2) . . . . ?
C98 C101 C106 C109 -3(2) . . . . ?
C110 C101 C106 C109 -178.8(13) . . . . ?
C90 C99 C107 C111 -5(3) . . . . ?
C95 C100 C109 C106 -4(2) . . . . ?
C101 C106 C109 C100 5(2) . . . . ?
C99 C107 C111 C105 7(3) . . . . ?
C102 C105 C111 C107 -7(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


