# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_iwasa61d
_database_code_depnum_ccdc_archive 'CCDC 1520036'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 O2 Si'
_chemical_melting_point          ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         598.78

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_int_tables_number      1
_chemical_absolute_configuration ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.9103(2)
_cell_length_b                   12.8039(3)
_cell_length_c                   12.8160(3)
_cell_angle_alpha                94.2055(15)
_cell_angle_beta                 104.2240(14)
_cell_angle_gamma                112.0732(14)
_cell_volume                     1580.65(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.15
_cell_measurement_reflns_used    16499
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      71.8
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'numerical (RAPID AUTO)'

_exptl_special_details           
; 
 ? 
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RAPID (RIGAKU)'
_diffrn_measurement_method       IP
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27464
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         71.78
_reflns_number_total             10310
_reflns_number_gt                9186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku Co.)'
_computing_cell_refinement       'RAPID AUTO (Rigaku Co.)'
_computing_data_reduction        'RAPID AUTO (Rigaku Co.)'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Ortep-3 ver.2 (L.J. Farrugia, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.3213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         10310
_refine_ls_number_parameters     813
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9216(3) -0.1467(2) 0.4843(2) 0.0264(6) Uani 1 1 d . . .
C2 C 0.8845(3) -0.2577(2) 0.5074(3) 0.0374(7) Uani 1 1 d . . .
H2 H 0.8136 -0.2869 0.5416 0.045 Uiso 1 1 calc R . .
C3 C 0.9498(3) -0.3257(3) 0.4810(3) 0.0440(8) Uani 1 1 d . . .
H3 H 0.9221 -0.4013 0.4962 0.053 Uiso 1 1 calc R . .
C4 C 1.0546(3) -0.2847(3) 0.4329(2) 0.0393(7) Uani 1 1 d . . .
H4 H 1.0997 -0.3312 0.4156 0.047 Uiso 1 1 calc R . .
C5 C 1.0929(3) -0.1748(3) 0.4102(3) 0.0393(7) Uani 1 1 d . . .
H5 H 1.1644 -0.1459 0.3766 0.047 Uiso 1 1 calc R . .
C6 C 1.0275(3) -0.1066(2) 0.4363(2) 0.0321(6) Uani 1 1 d . . .
H6 H 1.0557 -0.0311 0.4209 0.039 Uiso 1 1 calc R . .
C7 C 0.6474(3) -0.1159(2) 0.4148(2) 0.0319(6) Uani 1 1 d . . .
C8 C 0.5885(3) -0.2226(2) 0.3462(2) 0.0363(7) Uani 1 1 d . . .
H8 H 0.6420 -0.2664 0.3460 0.044 Uiso 1 1 calc R . .
C9 C 0.4535(3) -0.2661(3) 0.2784(3) 0.0479(8) Uani 1 1 d . . .
H9 H 0.4152 -0.3395 0.2328 0.058 Uiso 1 1 calc R . .
C10 C 0.3750(3) -0.2040(3) 0.2766(3) 0.0492(9) Uani 1 1 d . . .
H10 H 0.2820 -0.2349 0.2309 0.059 Uiso 1 1 calc R . .
C11 C 0.4306(3) -0.0967(3) 0.3409(2) 0.0432(7) Uani 1 1 d . . .
H11 H 0.3771 -0.0526 0.3381 0.052 Uiso 1 1 calc R . .
C12 C 0.5651(3) -0.0535(3) 0.4097(2) 0.0366(7) Uani 1 1 d . . .
H12 H 0.6025 0.0202 0.4544 0.044 Uiso 1 1 calc R . .
C13 C 0.8073(3) -0.0732(2) 0.6565(2) 0.0316(7) Uani 1 1 d . . .
C14 C 0.6901(3) -0.0746(3) 0.6845(3) 0.0444(8) Uani 1 1 d . . .
H14 H 0.6165 -0.0696 0.6304 0.053 Uiso 1 1 calc R . .
C15 C 0.6794(4) -0.0833(3) 0.7897(3) 0.0589(10) Uani 1 1 d . . .
H15 H 0.5991 -0.0842 0.8068 0.071 Uiso 1 1 calc R . .
C16 C 0.7856(4) -0.0904(3) 0.8691(3) 0.0514(10) Uani 1 1 d . . .
H16 H 0.7781 -0.0975 0.9407 0.062 Uiso 1 1 calc R . .
C17 C 0.9023(4) -0.0874(3) 0.8443(2) 0.0468(9) Uani 1 1 d . . .
H17 H 0.9766 -0.0900 0.8996 0.056 Uiso 1 1 calc R . .
C18 C 0.9123(3) -0.0804(3) 0.7389(2) 0.0398(7) Uani 1 1 d . . .
H18 H 0.9926 -0.0806 0.7227 0.048 Uiso 1 1 calc R . .
C19 C 0.9276(3) 0.0990(2) 0.5162(2) 0.0308(6) Uani 1 1 d . . .
H19 H 1.0280 0.1138 0.5378 0.037 Uiso 1 1 calc R . .
C20 C 0.9080(3) 0.1784(2) 0.5994(2) 0.0417(7) Uani 1 1 d . . .
H20 H 0.9591 0.2583 0.5945 0.063 Uiso 1 1 calc R . .
H20A H 0.9430 0.1658 0.6734 0.063 Uiso 1 1 calc R . .
H20B H 0.8094 0.1619 0.5838 0.063 Uiso 1 1 calc R . .
C21 C 0.8918(3) 0.1274(2) 0.4036(2) 0.0297(6) Uani 1 1 d . . .
C22 C 0.9526(3) 0.1303(2) 0.2345(2) 0.0269(6) Uani 1 1 d . . .
H22 H 0.8510 0.0883 0.1970 0.032 Uiso 1 1 calc R . .
C23 C 0.9953(3) 0.2564(2) 0.2257(2) 0.0285(6) Uani 1 1 d . . .
C24 C 1.0798(3) 0.3419(3) 0.3140(2) 0.0347(7) Uani 1 1 d . . .
H24 H 1.1143 0.3226 0.3820 0.042 Uiso 1 1 calc R . .
C25 C 1.1161(3) 0.4579(3) 0.3053(3) 0.0416(8) Uani 1 1 d . . .
H25 H 1.1770 0.5163 0.3666 0.050 Uiso 1 1 calc R . .
C26 C 1.0643(3) 0.4869(3) 0.2091(3) 0.0390(7) Uani 1 1 d . . .
H26 H 1.0867 0.5655 0.2051 0.047 Uiso 1 1 calc R . .
C27 C 0.9780(3) 0.4023(2) 0.1155(2) 0.0328(7) Uani 1 1 d . . .
C28 C 0.9233(3) 0.4293(3) 0.0148(3) 0.0368(7) Uani 1 1 d . . .
H28 H 0.9430 0.5073 0.0099 0.044 Uiso 1 1 calc R . .
C29 C 0.8428(3) 0.3466(3) -0.0760(3) 0.0374(7) Uani 1 1 d . . .
H29 H 0.8067 0.3671 -0.1428 0.045 Uiso 1 1 calc R . .
C30 C 0.8138(3) 0.2310(3) -0.0701(2) 0.0340(7) Uani 1 1 d . . .
H30 H 0.7600 0.1736 -0.1338 0.041 Uiso 1 1 calc R . .
C31 C 0.8621(3) 0.2003(2) 0.0261(2) 0.0305(6) Uani 1 1 d . . .
H31 H 0.8410 0.1216 0.0287 0.037 Uiso 1 1 calc R . .
C32 C 0.9442(3) 0.2846(2) 0.1233(2) 0.0266(6) Uani 1 1 d . . .
C33 C 1.0283(3) 0.0724(2) 0.1856(2) 0.0285(6) Uani 1 1 d . . .
C34 C 1.1509(3) 0.1359(3) 0.1656(2) 0.0348(7) Uani 1 1 d . . .
H34 H 1.1846 0.2171 0.1788 0.042 Uiso 1 1 calc R . .
C35 C 1.2276(3) 0.0839(3) 0.1263(2) 0.0411(8) Uani 1 1 d . . .
H35 H 1.3120 0.1299 0.1136 0.049 Uiso 1 1 calc R . .
C36 C 1.1808(3) -0.0322(3) 0.1064(2) 0.0391(7) Uani 1 1 d . . .
H36 H 1.2334 -0.0670 0.0804 0.047 Uiso 1 1 calc R . .
C37 C 1.0545(3) -0.1020(3) 0.1241(2) 0.0347(7) Uani 1 1 d . . .
C38 C 1.0020(4) -0.2241(3) 0.1013(3) 0.0423(8) Uani 1 1 d . . .
H38 H 1.0539 -0.2591 0.0746 0.051 Uiso 1 1 calc R . .
C39 C 0.8806(4) -0.2914(3) 0.1166(3) 0.0453(8) Uani 1 1 d . . .
H39 H 0.8480 -0.3725 0.1009 0.054 Uiso 1 1 calc R . .
C40 C 0.8027(3) -0.2400(3) 0.1560(3) 0.0399(8) Uani 1 1 d . . .
H40 H 0.7170 -0.2870 0.1663 0.048 Uiso 1 1 calc R . .
C41 C 0.8493(3) -0.1235(2) 0.1796(2) 0.0324(7) Uani 1 1 d . . .
H41 H 0.7958 -0.0905 0.2066 0.039 Uiso 1 1 calc R . .
C42 C 0.9769(3) -0.0503(2) 0.1643(2) 0.0298(6) Uani 1 1 d . . .
C43 C 0.7319(3) 0.4722(2) 0.6302(2) 0.0310(6) Uani 1 1 d . . .
C44 C 0.8302(3) 0.4252(3) 0.6416(2) 0.0389(7) Uani 1 1 d . . .
H44 H 0.8093 0.3561 0.5943 0.047 Uiso 1 1 calc R . .
C45 C 0.9576(3) 0.4778(3) 0.7208(3) 0.0435(8) Uani 1 1 d . . .
H45 H 1.0222 0.4436 0.7279 0.052 Uiso 1 1 calc R . .
C46 C 0.9918(3) 0.5784(3) 0.7891(2) 0.0484(9) Uani 1 1 d . . .
H46 H 1.0799 0.6141 0.8425 0.058 Uiso 1 1 calc R . .
C47 C 0.8986(4) 0.6272(3) 0.7799(2) 0.0482(8) Uani 1 1 d . . .
H47 H 0.9219 0.6969 0.8272 0.058 Uiso 1 1 calc R . .
C48 C 0.7684(3) 0.5746(2) 0.7009(2) 0.0357(7) Uani 1 1 d . . .
H48 H 0.7043 0.6090 0.6954 0.043 Uiso 1 1 calc R . .
C49 C 0.4441(3) 0.4702(2) 0.5518(2) 0.0306(6) Uani 1 1 d . . .
C50 C 0.3386(3) 0.4222(3) 0.5995(2) 0.0362(7) Uani 1 1 d . . .
H50 H 0.3167 0.3467 0.6142 0.043 Uiso 1 1 calc R . .
C51 C 0.2657(4) 0.4823(3) 0.6256(3) 0.0470(8) Uani 1 1 d . . .
H51 H 0.1950 0.4475 0.6587 0.056 Uiso 1 1 calc R . .
C52 C 0.2922(4) 0.5902(3) 0.6053(3) 0.0510(9) Uani 1 1 d . . .
H52 H 0.2401 0.6300 0.6234 0.061 Uiso 1 1 calc R . .
C53 C 0.3965(4) 0.6416(3) 0.5577(3) 0.0527(10) Uani 1 1 d . . .
H53 H 0.4167 0.7171 0.5433 0.063 Uiso 1 1 calc R . .
C54 C 0.4704(3) 0.5816(3) 0.5317(3) 0.0409(8) Uani 1 1 d . . .
H54 H 0.5413 0.6170 0.4991 0.049 Uiso 1 1 calc R . .
C55 C 0.5744(3) 0.4099(2) 0.3818(2) 0.0330(7) Uani 1 1 d . . .
C56 C 0.4782(4) 0.4318(3) 0.3033(3) 0.0483(9) Uani 1 1 d . . .
H56 H 0.4040 0.4426 0.3216 0.058 Uiso 1 1 calc R . .
C57 C 0.4899(5) 0.4380(3) 0.1980(3) 0.0655(12) Uani 1 1 d . . .
H57 H 0.4237 0.4531 0.1452 0.079 Uiso 1 1 calc R . .
C58 C 0.5962(5) 0.4226(3) 0.1697(3) 0.0616(12) Uani 1 1 d . . .
H58 H 0.6044 0.4280 0.0980 0.074 Uiso 1 1 calc R . .
C59 C 0.6905(4) 0.3993(3) 0.2460(3) 0.0623(11) Uani 1 1 d . . .
H59 H 0.7640 0.3880 0.2271 0.075 Uiso 1 1 calc R . .
C60 C 0.6785(4) 0.3924(3) 0.3509(3) 0.0476(9) Uani 1 1 d . . .
H60 H 0.7438 0.3752 0.4027 0.057 Uiso 1 1 calc R . .
C61 C 0.4886(3) 0.2388(2) 0.5275(2) 0.0299(6) Uani 1 1 d . . .
H61 H 0.5460 0.2098 0.4939 0.036 Uiso 1 1 calc R . .
C62 C 0.3401(3) 0.1733(2) 0.4534(2) 0.0394(6) Uani 1 1 d . . .
H62 H 0.3135 0.0907 0.4505 0.059 Uiso 1 1 calc R . .
H62A H 0.3341 0.1904 0.3795 0.059 Uiso 1 1 calc R . .
H62B H 0.2775 0.1966 0.4828 0.059 Uiso 1 1 calc R . .
C63 C 0.5134(3) 0.2135(2) 0.6417(2) 0.0291(6) Uani 1 1 d . . .
C64 C 0.4337(3) 0.1980(2) 0.8006(2) 0.0286(6) Uani 1 1 d . . .
H64 H 0.5339 0.2416 0.8420 0.034 Uiso 1 1 calc R . .
C65 C 0.3500(3) 0.2527(3) 0.8440(2) 0.0306(6) Uani 1 1 d . . .
C66 C 0.2259(3) 0.1858(3) 0.8586(2) 0.0353(7) Uani 1 1 d . . .
H66 H 0.1934 0.1047 0.8420 0.042 Uiso 1 1 calc R . .
C67 C 0.1453(3) 0.2341(3) 0.8975(3) 0.0415(7) Uani 1 1 d . . .
H67 H 0.0597 0.1855 0.9068 0.050 Uiso 1 1 calc R . .
C68 C 0.1893(3) 0.3493(3) 0.9218(3) 0.0416(8) Uani 1 1 d . . .
H68 H 0.1336 0.3810 0.9471 0.050 Uiso 1 1 calc R . .
C69 C 0.3184(3) 0.4235(3) 0.9098(2) 0.0360(7) Uani 1 1 d . . .
C70 C 0.3667(4) 0.5438(3) 0.9359(3) 0.0430(8) Uani 1 1 d . . .
H70 H 0.3119 0.5765 0.9612 0.052 Uiso 1 1 calc R . .
C71 C 0.4921(4) 0.6144(3) 0.9251(3) 0.0476(9) Uani 1 1 d . . .
H71 H 0.5237 0.6952 0.9437 0.057 Uiso 1 1 calc R . .
C72 C 0.5732(4) 0.5676(3) 0.8869(3) 0.0435(8) Uani 1 1 d . . .
H72 H 0.6595 0.6170 0.8794 0.052 Uiso 1 1 calc R . .
C73 C 0.5293(3) 0.4508(3) 0.8602(2) 0.0344(7) Uani 1 1 d . . .
H73 H 0.5857 0.4205 0.8342 0.041 Uiso 1 1 calc R . .
C74 C 0.4006(3) 0.3744(2) 0.8708(2) 0.0294(6) Uani 1 1 d . . .
C75 C 0.3933(3) 0.0729(2) 0.8083(2) 0.0291(6) Uani 1 1 d . . .
C76 C 0.3106(3) -0.0119(3) 0.7197(2) 0.0362(7) Uani 1 1 d . . .
H76 H 0.2775 0.0080 0.6517 0.043 Uiso 1 1 calc R . .
C77 C 0.2732(3) -0.1286(3) 0.7273(3) 0.0417(8) Uani 1 1 d . . .
H77 H 0.2144 -0.1861 0.6647 0.050 Uiso 1 1 calc R . .
C78 C 0.3202(3) -0.1595(3) 0.8227(3) 0.0410(8) Uani 1 1 d . . .
H78 H 0.2962 -0.2383 0.8263 0.049 Uiso 1 1 calc R . .
C79 C 0.4056(3) -0.0741(2) 0.9179(2) 0.0340(7) Uani 1 1 d . . .
C80 C 0.4572(3) -0.1044(3) 1.0196(3) 0.0392(7) Uani 1 1 d . . .
H80 H 0.4357 -0.1828 1.0238 0.047 Uiso 1 1 calc R . .
C81 C 0.5365(3) -0.0224(3) 1.1101(3) 0.0388(7) Uani 1 1 d . . .
H81 H 0.5711 -0.0438 1.1769 0.047 Uiso 1 1 calc R . .
C82 C 0.5677(3) 0.0938(3) 1.1059(2) 0.0368(7) Uani 1 1 d . . .
H82 H 0.6208 0.1505 1.1702 0.044 Uiso 1 1 calc R . .
C83 C 0.5214(3) 0.1256(3) 1.0086(2) 0.0310(6) Uani 1 1 d . . .
H83 H 0.5441 0.2045 1.0064 0.037 Uiso 1 1 calc R . .
C84 C 0.4407(3) 0.0432(2) 0.9117(2) 0.0296(6) Uani 1 1 d . . .
O1 O 0.8006(2) 0.15507(18) 0.36486(17) 0.0386(5) Uani 1 1 d . . .
O2 O 0.9801(2) 0.11499(16) 0.34825(14) 0.0304(4) Uani 1 1 d . . .
O3 O 0.6120(2) 0.19598(18) 0.68978(16) 0.0397(5) Uani 1 1 d . . .
O4 O 0.41328(19) 0.21361(16) 0.68619(15) 0.0288(4) Uani 1 1 d . . .
Si1 Si 0.82509(7) -0.06041(6) 0.51589(5) 0.02747(17) Uani 1 1 d . . .
Si2 Si 0.55771(7) 0.39936(6) 0.52412(5) 0.02806(17) Uani 1 1 d . . .


_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
C1 C6 1.388(4) . ?
C1 C2 1.401(4) . ?
C1 Si1 1.873(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.393(4) . ?
C7 C12 1.402(4) . ?
C7 Si1 1.881(3) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(4) . ?
C13 C14 1.404(4) . ?
C13 Si1 1.872(3) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C21 1.508(4) . ?
C19 C20 1.527(4) . ?
C19 Si1 1.923(3) . ?
C19 H19 1.0000 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 O1 1.188(3) . ?
C21 O2 1.374(3) . ?
C22 O2 1.458(3) . ?
C22 C33 1.508(4) . ?
C22 C23 1.524(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.370(4) . ?
C23 C32 1.423(4) . ?
C24 C25 1.407(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(4) . ?
C27 C32 1.428(4) . ?
C28 C29 1.366(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.430(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.377(4) . ?
C33 C42 1.434(4) . ?
C34 C35 1.405(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(5) . ?
C36 H36 0.9500 . ?
C37 C42 1.416(4) . ?
C37 C38 1.426(4) . ?
C38 C39 1.353(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.426(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.398(4) . ?
C43 C48 1.399(4) . ?
C43 Si2 1.882(3) . ?
C44 C45 1.385(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.395(4) . ?
C49 C54 1.402(4) . ?
C49 Si2 1.870(3) . ?
C50 C51 1.374(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.360(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.377(5) . ?
C55 C56 1.392(4) . ?
C55 Si2 1.886(3) . ?
C56 C57 1.391(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.372(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C63 1.503(4) . ?
C61 C62 1.528(4) . ?
C61 Si2 1.913(3) . ?
C61 H61 1.0000 . ?
C62 H62 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 O3 1.210(3) . ?
C63 O4 1.351(3) . ?
C64 O4 1.468(3) . ?
C64 C75 1.511(4) . ?
C64 C65 1.519(4) . ?
C64 H64 1.0000 . ?
C65 C66 1.370(4) . ?
C65 C74 1.427(4) . ?
C66 C67 1.408(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.353(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.426(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.411(4) . ?
C69 C74 1.431(4) . ?
C70 C71 1.374(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.396(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.375(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.424(4) . ?
C73 H73 0.9500 . ?
C75 C76 1.365(4) . ?
C75 C84 1.432(4) . ?
C76 C77 1.410(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.353(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.425(4) . ?
C78 H78 0.9500 . ?
C79 C84 1.417(4) . ?
C79 C80 1.430(4) . ?
C80 C81 1.358(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.405(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.377(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.415(4) . ?
C83 H83 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
C6 C1 C2 117.7(3) . . ?
C6 C1 Si1 123.0(2) . . ?
C2 C1 Si1 119.3(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C12 117.0(3) . . ?
C8 C7 Si1 122.0(2) . . ?
C12 C7 Si1 120.9(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.0(3) . . ?
C18 C13 Si1 120.6(2) . . ?
C14 C13 Si1 122.4(2) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C21 C19 C20 110.4(2) . . ?
C21 C19 Si1 111.41(18) . . ?
C20 C19 Si1 112.49(19) . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
Si1 C19 H19 107.4 . . ?
C19 C20 H20 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C21 O2 123.2(3) . . ?
O1 C21 C19 126.7(3) . . ?
O2 C21 C19 110.1(2) . . ?
O2 C22 C33 104.6(2) . . ?
O2 C22 C23 111.7(2) . . ?
C33 C22 C23 114.4(2) . . ?
O2 C22 H22 108.6 . . ?
C33 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C24 C23 C32 119.9(3) . . ?
C24 C23 C22 121.5(3) . . ?
C32 C23 C22 118.6(2) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 122.5(3) . . ?
C28 C27 C32 118.7(3) . . ?
C26 C27 C32 118.7(3) . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C23 C32 C27 119.1(2) . . ?
C23 C32 C31 123.0(2) . . ?
C27 C32 C31 117.9(2) . . ?
C34 C33 C42 118.9(3) . . ?
C34 C33 C22 120.9(3) . . ?
C42 C33 C22 120.2(3) . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C42 C37 C36 119.7(3) . . ?
C42 C37 C38 118.7(3) . . ?
C36 C37 C38 121.5(3) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 118.0(3) . . ?
C37 C42 C33 118.8(3) . . ?
C41 C42 C33 123.1(3) . . ?
C44 C43 C48 117.2(3) . . ?
C44 C43 Si2 121.0(2) . . ?
C48 C43 Si2 121.8(2) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 121.0(3) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 C54 116.5(3) . . ?
C50 C49 Si2 123.9(2) . . ?
C54 C49 Si2 119.5(2) . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 121.7(4) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C49 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
C60 C55 C56 117.8(3) . . ?
C60 C55 Si2 121.5(2) . . ?
C56 C55 Si2 120.7(3) . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 119.3(3) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 121.6(4) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C63 C61 C62 114.6(2) . . ?
C63 C61 Si2 113.19(18) . . ?
C62 C61 Si2 112.45(19) . . ?
C63 C61 H61 105.2 . . ?
C62 C61 H61 105.2 . . ?
Si2 C61 H61 105.2 . . ?
C61 C62 H62 109.5 . . ?
C61 C62 H62A 109.5 . . ?
H62 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O3 C63 O4 123.1(3) . . ?
O3 C63 C61 124.5(3) . . ?
O4 C63 C61 112.4(2) . . ?
O4 C64 C75 111.0(2) . . ?
O4 C64 C65 105.0(2) . . ?
C75 C64 C65 114.6(2) . . ?
O4 C64 H64 108.7 . . ?
C75 C64 H64 108.7 . . ?
C65 C64 H64 108.7 . . ?
C66 C65 C74 119.3(3) . . ?
C66 C65 C64 120.5(3) . . ?
C74 C65 C64 120.2(3) . . ?
C65 C66 C67 121.7(3) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 120.3(3) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 121.5(3) . . ?
C70 C69 C74 119.5(3) . . ?
C68 C69 C74 119.1(3) . . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.2(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 121.1(3) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C65 123.4(3) . . ?
C73 C74 C69 117.7(3) . . ?
C65 C74 C69 118.9(3) . . ?
C76 C75 C84 119.5(3) . . ?
C76 C75 C64 121.4(3) . . ?
C84 C75 C64 119.0(2) . . ?
C75 C76 C77 121.2(3) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C78 C77 C76 120.7(3) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C79 120.1(3) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C84 C79 C78 119.5(3) . . ?
C84 C79 C80 119.3(3) . . ?
C78 C79 C80 121.3(3) . . ?
C81 C80 C79 120.7(3) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C80 C81 C82 120.5(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C83 C82 C81 120.0(3) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 121.4(3) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C79 118.1(3) . . ?
C83 C84 C75 123.1(3) . . ?
C79 C84 C75 118.8(2) . . ?
C21 O2 C22 117.0(2) . . ?
C63 O4 C64 116.3(2) . . ?
C13 Si1 C1 108.54(13) . . ?
C13 Si1 C7 108.85(13) . . ?
C1 Si1 C7 110.60(12) . . ?
C13 Si1 C19 107.64(12) . . ?
C1 Si1 C19 110.31(13) . . ?
C7 Si1 C19 110.82(13) . . ?
C49 Si2 C43 108.35(13) . . ?
C49 Si2 C55 109.94(13) . . ?
C43 Si2 C55 110.89(13) . . ?
C49 Si2 C61 114.52(14) . . ?
C43 Si2 C61 108.19(12) . . ?
C55 Si2 C61 104.94(12) . . ?

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
C6 C1 C2 C3 -1.2(4) . . . . ?
Si1 C1 C2 C3 177.4(2) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
Si1 C1 C6 C5 -177.5(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
Si1 C7 C8 C9 174.9(2) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C8 C7 C12 C11 1.1(5) . . . . ?
Si1 C7 C12 C11 -175.6(2) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
Si1 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C16 C17 C18 C13 1.8(5) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
Si1 C13 C18 C17 178.6(2) . . . . ?
C20 C19 C21 O1 -37.9(4) . . . . ?
Si1 C19 C21 O1 87.9(3) . . . . ?
C20 C19 C21 O2 143.0(2) . . . . ?
Si1 C19 C21 O2 -91.2(2) . . . . ?
O2 C22 C23 C24 15.2(4) . . . . ?
C33 C22 C23 C24 -103.5(3) . . . . ?
O2 C22 C23 C32 -164.1(2) . . . . ?
C33 C22 C23 C32 77.3(3) . . . . ?
C32 C23 C24 C25 0.6(5) . . . . ?
C22 C23 C24 C25 -178.7(3) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C24 C25 C26 C27 -2.5(5) . . . . ?
C25 C26 C27 C28 -179.7(3) . . . . ?
C25 C26 C27 C32 0.6(5) . . . . ?
C26 C27 C28 C29 178.2(3) . . . . ?
C32 C27 C28 C29 -2.1(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C24 C23 C32 C27 -2.4(4) . . . . ?
C22 C23 C32 C27 176.9(3) . . . . ?
C24 C23 C32 C31 176.3(3) . . . . ?
C22 C23 C32 C31 -4.4(4) . . . . ?
C28 C27 C32 C23 -177.9(3) . . . . ?
C26 C27 C32 C23 1.8(4) . . . . ?
C28 C27 C32 C31 3.3(4) . . . . ?
C26 C27 C32 C31 -177.0(3) . . . . ?
C30 C31 C32 C23 179.2(3) . . . . ?
C30 C31 C32 C27 -2.1(4) . . . . ?
O2 C22 C33 C34 -104.4(3) . . . . ?
C23 C22 C33 C34 18.2(3) . . . . ?
O2 C22 C33 C42 72.4(3) . . . . ?
C23 C22 C33 C42 -165.0(2) . . . . ?
C42 C33 C34 C35 -0.7(4) . . . . ?
C22 C33 C34 C35 176.1(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C42 -0.9(4) . . . . ?
C35 C36 C37 C38 178.5(3) . . . . ?
C42 C37 C38 C39 0.3(5) . . . . ?
C36 C37 C38 C39 -179.1(3) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C36 C37 C42 C41 179.1(3) . . . . ?
C38 C37 C42 C41 -0.3(4) . . . . ?
C36 C37 C42 C33 0.4(4) . . . . ?
C38 C37 C42 C33 -179.0(3) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C40 C41 C42 C33 178.5(3) . . . . ?
C34 C33 C42 C37 0.4(4) . . . . ?
C22 C33 C42 C37 -176.5(2) . . . . ?
C34 C33 C42 C41 -178.3(3) . . . . ?
C22 C33 C42 C41 4.9(4) . . . . ?
C48 C43 C44 C45 0.8(4) . . . . ?
Si2 C43 C44 C45 -179.0(2) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C44 C43 C48 C47 -0.1(4) . . . . ?
Si2 C43 C48 C47 179.6(2) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C54 C49 C50 C51 -0.4(4) . . . . ?
Si2 C49 C50 C51 174.9(2) . . . . ?
C49 C50 C51 C52 0.6(5) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C50 C49 C54 C53 0.2(4) . . . . ?
Si2 C49 C54 C53 -175.3(2) . . . . ?
C60 C55 C56 C57 -1.3(5) . . . . ?
Si2 C55 C56 C57 -179.2(3) . . . . ?
C55 C56 C57 C58 0.1(6) . . . . ?
C56 C57 C58 C59 0.9(6) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C56 C55 C60 C59 1.7(5) . . . . ?
Si2 C55 C60 C59 179.5(3) . . . . ?
C58 C59 C60 C55 -0.9(5) . . . . ?
C62 C61 C63 O3 135.2(3) . . . . ?
Si2 C61 C63 O3 -94.1(3) . . . . ?
C62 C61 C63 O4 -45.5(3) . . . . ?
Si2 C61 C63 O4 85.2(2) . . . . ?
O4 C64 C65 C66 104.6(3) . . . . ?
C75 C64 C65 C66 -17.5(4) . . . . ?
O4 C64 C65 C74 -75.9(3) . . . . ?
C75 C64 C65 C74 162.1(2) . . . . ?
C74 C65 C66 C67 1.2(4) . . . . ?
C64 C65 C66 C67 -179.3(3) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C66 C67 C68 C69 -0.8(5) . . . . ?
C67 C68 C69 C70 -179.3(3) . . . . ?
C67 C68 C69 C74 0.5(4) . . . . ?
C68 C69 C70 C71 179.3(3) . . . . ?
C74 C69 C70 C71 -0.5(5) . . . . ?
C69 C70 C71 C72 0.6(5) . . . . ?
C70 C71 C72 C73 -0.3(5) . . . . ?
C71 C72 C73 C74 -0.1(5) . . . . ?
C72 C73 C74 C65 179.8(3) . . . . ?
C72 C73 C74 C69 0.3(4) . . . . ?
C66 C65 C74 C73 179.0(3) . . . . ?
C64 C65 C74 C73 -0.6(4) . . . . ?
C66 C65 C74 C69 -1.5(4) . . . . ?
C64 C65 C74 C69 179.0(2) . . . . ?
C70 C69 C74 C73 0.0(4) . . . . ?
C68 C69 C74 C73 -179.7(3) . . . . ?
C70 C69 C74 C65 -179.6(3) . . . . ?
C68 C69 C74 C65 0.7(4) . . . . ?
O4 C64 C75 C76 -18.6(4) . . . . ?
C65 C64 C75 C76 100.1(3) . . . . ?
O4 C64 C75 C84 162.8(2) . . . . ?
C65 C64 C75 C84 -78.5(3) . . . . ?
C84 C75 C76 C77 -1.5(5) . . . . ?
C64 C75 C76 C77 179.9(3) . . . . ?
C75 C76 C77 C78 -0.9(5) . . . . ?
C76 C77 C78 C79 1.6(5) . . . . ?
C77 C78 C79 C84 0.0(5) . . . . ?
C77 C78 C79 C80 -179.7(3) . . . . ?
C84 C79 C80 C81 1.4(5) . . . . ?
C78 C79 C80 C81 -178.9(3) . . . . ?
C79 C80 C81 C82 0.9(5) . . . . ?
C80 C81 C82 C83 -2.0(5) . . . . ?
C81 C82 C83 C84 0.8(5) . . . . ?
C82 C83 C84 C79 1.5(4) . . . . ?
C82 C83 C84 C75 -178.5(3) . . . . ?
C78 C79 C84 C83 177.7(3) . . . . ?
C80 C79 C84 C83 -2.6(4) . . . . ?
C78 C79 C84 C75 -2.3(4) . . . . ?
C80 C79 C84 C75 177.4(3) . . . . ?
C76 C75 C84 C83 -177.0(3) . . . . ?
C64 C75 C84 C83 1.6(4) . . . . ?
C76 C75 C84 C79 3.0(4) . . . . ?
C64 C75 C84 C79 -178.3(3) . . . . ?
O1 C21 O2 C22 -3.9(4) . . . . ?
C19 C21 O2 C22 175.2(2) . . . . ?
C33 C22 O2 C21 -160.5(2) . . . . ?
C23 C22 O2 C21 75.1(3) . . . . ?
O3 C63 O4 C64 3.6(4) . . . . ?
C61 C63 O4 C64 -175.7(2) . . . . ?
C75 C64 O4 C63 -80.2(3) . . . . ?
C65 C64 O4 C63 155.5(2) . . . . ?
C18 C13 Si1 C1 35.2(3) . . . . ?
C14 C13 Si1 C1 -145.6(2) . . . . ?
C18 C13 Si1 C7 155.6(2) . . . . ?
C14 C13 Si1 C7 -25.1(3) . . . . ?
C18 C13 Si1 C19 -84.2(3) . . . . ?
C14 C13 Si1 C19 95.0(3) . . . . ?
C6 C1 Si1 C13 -135.6(2) . . . . ?
C2 C1 Si1 C13 45.9(2) . . . . ?
C6 C1 Si1 C7 105.1(2) . . . . ?
C2 C1 Si1 C7 -73.4(2) . . . . ?
C6 C1 Si1 C19 -17.9(3) . . . . ?
C2 C1 Si1 C19 163.6(2) . . . . ?
C8 C7 Si1 C13 -104.3(3) . . . . ?
C12 C7 Si1 C13 72.2(3) . . . . ?
C8 C7 Si1 C1 14.9(3) . . . . ?
C12 C7 Si1 C1 -168.7(2) . . . . ?
C8 C7 Si1 C19 137.5(2) . . . . ?
C12 C7 Si1 C19 -46.0(3) . . . . ?
C21 C19 Si1 C13 -153.0(2) . . . . ?
C20 C19 Si1 C13 -28.4(2) . . . . ?
C21 C19 Si1 C1 88.8(2) . . . . ?
C20 C19 Si1 C1 -146.64(19) . . . . ?
C21 C19 Si1 C7 -34.1(2) . . . . ?
C20 C19 Si1 C7 90.5(2) . . . . ?
C50 C49 Si2 C43 -104.2(2) . . . . ?
C54 C49 Si2 C43 70.9(3) . . . . ?
C50 C49 Si2 C55 134.5(2) . . . . ?
C54 C49 Si2 C55 -50.4(3) . . . . ?
C50 C49 Si2 C61 16.6(3) . . . . ?
C54 C49 Si2 C61 -168.3(2) . . . . ?
C44 C43 Si2 C49 168.9(2) . . . . ?
C48 C43 Si2 C49 -10.8(3) . . . . ?
C44 C43 Si2 C55 -70.4(3) . . . . ?
C48 C43 Si2 C55 109.9(3) . . . . ?
C44 C43 Si2 C61 44.2(3) . . . . ?
C48 C43 Si2 C61 -135.5(2) . . . . ?
C60 C55 Si2 C49 162.7(2) . . . . ?
C56 C55 Si2 C49 -19.5(3) . . . . ?
C60 C55 Si2 C43 42.9(3) . . . . ?
C56 C55 Si2 C43 -139.3(2) . . . . ?
C60 C55 Si2 C61 -73.7(3) . . . . ?
C56 C55 Si2 C61 104.1(3) . . . . ?
C63 C61 Si2 C49 -79.2(2) . . . . ?
C62 C61 Si2 C49 52.5(2) . . . . ?
C63 C61 Si2 C43 41.7(2) . . . . ?
C62 C61 Si2 C43 173.5(2) . . . . ?
C63 C61 Si2 C55 160.1(2) . . . . ?
C62 C61 Si2 C55 -68.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        71.78
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_iw302bn8
_database_code_depnum_ccdc_archive 'CCDC 1520048'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H32 O2 Si'
_chemical_formula_weight         488.68

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19

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

_cell_length_a                   7.8733(3)
_cell_length_b                   11.1819(4)
_cell_length_c                   29.7290(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2617.30(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    12433
_cell_measurement_theta_min      3.2911
_cell_measurement_theta_max      28.6401

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_process_details   
;
CrystalClear-SM 1.3.6 SP3 r6 (Rigaku/MSC, Inc., 2006)
;
_exptl_special_details           
;
????
;

_diffrn_radiation_probe          x-ray
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  
;
AFC7R, 4-circle diffractometer with Mercury CCD camera (Rigaku Corp.)
;
_diffrn_measurement_method       
;
Oscillation method with Fine-Slice process
;
_diffrn_detector_area_resol_mean 14.7059
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37625
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.50
_reflns_number_total             6259
_reflns_number_gt                5991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SIR2004 (Burla, Caliandro et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_number_reflns         6259
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.45051(19) 0.31528(14) 0.60538(6) 0.0213(3) Uani 1 1 d . . .
H1 H 0.3647 0.3413 0.6282 0.026 Uiso 1 1 calc R . .
C2 C 0.52350(18) 0.42775(14) 0.58534(5) 0.0198(3) Uani 1 1 d . . .
C3 C 0.3534(2) 0.24224(15) 0.56993(7) 0.0312(4) Uani 1 1 d . . .
H3 H 0.2687 0.2933 0.5553 0.047 Uiso 1 1 calc R . .
H3A H 0.2964 0.1747 0.5845 0.047 Uiso 1 1 calc R . .
H3B H 0.4333 0.2121 0.5473 0.047 Uiso 1 1 calc R . .
C4 C 0.7552(2) 0.13185(15) 0.59815(6) 0.0264(3) Uani 1 1 d . . .
H4 H 0.6851 0.0673 0.5841 0.032 Uiso 1 1 calc R . .
C5 C 0.8329(2) 0.20667(17) 0.55987(6) 0.0317(4) Uani 1 1 d . . .
H5 H 0.9033 0.2704 0.5727 0.047 Uiso 1 1 calc R . .
H5A H 0.7417 0.2421 0.5418 0.047 Uiso 1 1 calc R . .
H5B H 0.9031 0.1552 0.5408 0.047 Uiso 1 1 calc R . .
C6 C 0.8959(3) 0.07139(19) 0.62588(7) 0.0396(5) Uani 1 1 d . . .
H6 H 0.9640 0.0198 0.6063 0.059 Uiso 1 1 calc R . .
H6A H 0.8444 0.0231 0.6498 0.059 Uiso 1 1 calc R . .
H6B H 0.9690 0.1327 0.6393 0.059 Uiso 1 1 calc R . .
C7 C 0.4924(2) 0.11704(14) 0.67529(5) 0.0222(3) Uani 1 1 d . . .
C8 C 0.5053(2) 0.13303(16) 0.72200(6) 0.0262(3) Uani 1 1 d . . .
H8 H 0.5732 0.1963 0.7335 0.031 Uiso 1 1 calc R . .
C9 C 0.4202(2) 0.05766(17) 0.75192(6) 0.0317(4) Uani 1 1 d . . .
H9 H 0.4326 0.0687 0.7834 0.038 Uiso 1 1 calc R . .
C10 C 0.3178(2) -0.03310(17) 0.73565(6) 0.0323(4) Uani 1 1 d . . .
H10 H 0.2591 -0.0839 0.7560 0.039 Uiso 1 1 calc R . .
C11 C 0.3008(2) -0.05010(16) 0.68968(7) 0.0315(4) Uani 1 1 d . . .
H11 H 0.2291 -0.1116 0.6785 0.038 Uiso 1 1 calc R . .
C12 C 0.3890(2) 0.02308(15) 0.66000(6) 0.0269(3) Uani 1 1 d . . .
H12 H 0.3791 0.0092 0.6286 0.032 Uiso 1 1 calc R . .
C13 C 0.6243(2) 0.62528(13) 0.60167(5) 0.0195(3) Uani 1 1 d . . .
H13 H 0.7023 0.6076 0.5760 0.023 Uiso 1 1 calc R . .
C14 C 0.72914(19) 0.67255(13) 0.64076(5) 0.0204(3) Uani 1 1 d . . .
C15 C 0.6852(2) 0.77604(15) 0.66279(5) 0.0258(3) Uani 1 1 d . . .
H15 H 0.5908 0.8211 0.6524 0.031 Uiso 1 1 calc R . .
C16 C 0.7767(2) 0.81681(16) 0.70035(6) 0.0303(4) Uani 1 1 d . . .
H16 H 0.7441 0.8891 0.7148 0.036 Uiso 1 1 calc R . .
C17 C 0.9120(2) 0.75344(16) 0.71633(6) 0.0302(4) Uani 1 1 d . . .
H17 H 0.9721 0.7815 0.7420 0.036 Uiso 1 1 calc R . .
C18 C 0.9636(2) 0.64570(15) 0.69489(6) 0.0252(3) Uani 1 1 d . . .
C19 C 1.1017(2) 0.57675(18) 0.71136(6) 0.0318(4) Uani 1 1 d . . .
H19 H 1.1620 0.6033 0.7372 0.038 Uiso 1 1 calc R . .
C20 C 1.1495(2) 0.47300(18) 0.69076(6) 0.0325(4) Uani 1 1 d . . .
H20 H 1.2416 0.4277 0.7024 0.039 Uiso 1 1 calc R . .
C21 C 1.0615(2) 0.43300(17) 0.65208(6) 0.0293(4) Uani 1 1 d . . .
H21 H 1.0950 0.3608 0.6378 0.035 Uiso 1 1 calc R . .
C22 C 0.9280(2) 0.49798(15) 0.63505(6) 0.0242(3) Uani 1 1 d . . .
H22 H 0.8715 0.4708 0.6087 0.029 Uiso 1 1 calc R . .
C23 C 0.8733(2) 0.60529(14) 0.65621(5) 0.0215(3) Uani 1 1 d . . .
C24 C 0.48620(19) 0.70962(14) 0.58549(5) 0.0193(3) Uani 1 1 d . . .
C25 C 0.3214(2) 0.69929(15) 0.60095(5) 0.0232(3) Uani 1 1 d . . .
H25 H 0.2942 0.6389 0.6223 0.028 Uiso 1 1 calc R . .
C26 C 0.19258(19) 0.77731(16) 0.58551(6) 0.0252(3) Uani 1 1 d . . .
H26 H 0.0804 0.7697 0.5969 0.030 Uiso 1 1 calc R . .
C27 C 0.2281(2) 0.86346(15) 0.55440(6) 0.0250(3) Uani 1 1 d . . .
H27 H 0.1398 0.9140 0.5437 0.030 Uiso 1 1 calc R . .
C28 C 0.3964(2) 0.87819(13) 0.53780(5) 0.0208(3) Uani 1 1 d . . .
C29 C 0.4354(2) 0.96645(15) 0.50497(6) 0.0268(3) Uani 1 1 d . . .
H29 H 0.3474 1.0157 0.4933 0.032 Uiso 1 1 calc R . .
C30 C 0.5986(2) 0.98120(15) 0.48994(6) 0.0285(4) Uani 1 1 d . . .
H30 H 0.6229 1.0399 0.4678 0.034 Uiso 1 1 calc R . .
C31 C 0.7308(2) 0.90946(15) 0.50730(6) 0.0264(3) Uani 1 1 d . . .
H31 H 0.8441 0.9219 0.4974 0.032 Uiso 1 1 calc R . .
C32 C 0.6968(2) 0.82212(14) 0.53829(5) 0.0218(3) Uani 1 1 d . . .
H32 H 0.7870 0.7740 0.5494 0.026 Uiso 1 1 calc R . .
C33 C 0.52820(19) 0.80216(14) 0.55413(5) 0.0195(3) Uani 1 1 d . . .
Si1 Si 0.61307(5) 0.21979(4) 0.636903(15) 0.02110(10) Uani 1 1 d . . .
H1A H 0.706(2) 0.2983(17) 0.6641(6) 0.022(5) Uiso 1 1 d . . .
O1 O 0.55704(15) 0.44263(10) 0.54604(4) 0.0258(3) Uani 1 1 d . . .
O2 O 0.54905(14) 0.51261(10) 0.61731(4) 0.0208(2) Uani 1 1 d . . .


_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
C1 C2 1.506(2) . ?
C1 C3 1.537(2) . ?
C1 Si1 1.9121(16) . ?
C1 H1 1.0000 . ?
C2 O1 1.2095(19) . ?
C2 O2 1.3580(19) . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C6 1.537(3) . ?
C4 C5 1.539(2) . ?
C4 Si1 1.8834(17) . ?
C4 H4 1.0000 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.404(2) . ?
C7 C12 1.405(2) . ?
C7 Si1 1.8773(16) . ?
C8 C9 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O2 1.4680(18) . ?
C13 C24 1.518(2) . ?
C13 C14 1.520(2) . ?
C13 H13 1.0000 . ?
C14 C15 1.374(2) . ?
C14 C23 1.437(2) . ?
C15 C16 1.405(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(2) . ?
C18 C23 1.426(2) . ?
C19 C20 1.365(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(2) . ?
C22 H22 0.9500 . ?
C24 C25 1.382(2) . ?
C24 C33 1.432(2) . ?
C25 C26 1.414(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.424(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.421(2) . ?
C28 C33 1.426(2) . ?
C29 C30 1.370(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.412(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.426(2) . ?
C32 H32 0.9500 . ?
Si1 H1A 1.401(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 111.24(13) . . ?
C2 C1 Si1 113.89(11) . . ?
C3 C1 Si1 111.85(11) . . ?
C2 C1 H1 106.4 . . ?
C3 C1 H1 106.4 . . ?
Si1 C1 H1 106.4 . . ?
O1 C2 O2 123.20(14) . . ?
O1 C2 C1 125.49(15) . . ?
O2 C2 C1 111.30(13) . . ?
C1 C3 H3 109.5 . . ?
C1 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C4 C5 110.45(15) . . ?
C6 C4 Si1 109.24(13) . . ?
C5 C4 Si1 113.87(12) . . ?
C6 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
Si1 C4 H4 107.7 . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C6 H6 109.5 . . ?
C4 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C7 C12 117.19(15) . . ?
C8 C7 Si1 119.14(13) . . ?
C12 C7 Si1 123.67(12) . . ?
C9 C8 C7 121.24(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.97(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.11(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.79(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.66(16) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O2 C13 C24 110.13(12) . . ?
O2 C13 C14 105.99(12) . . ?
C24 C13 C14 114.54(13) . . ?
O2 C13 H13 108.7 . . ?
C24 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
C15 C14 C23 119.17(15) . . ?
C15 C14 C13 121.37(14) . . ?
C23 C14 C13 119.41(14) . . ?
C14 C15 C16 121.54(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 120.56(16) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.45(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.60(16) . . ?
C19 C18 C23 119.22(16) . . ?
C17 C18 C23 119.18(15) . . ?
C20 C19 C18 121.17(17) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.92(16) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.42(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.02(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.22(15) . . ?
C22 C23 C14 122.69(14) . . ?
C18 C23 C14 119.07(15) . . ?
C25 C24 C33 119.60(14) . . ?
C25 C24 C13 121.05(14) . . ?
C33 C24 C13 119.34(13) . . ?
C24 C25 C26 120.93(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.58(15) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.49(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 121.28(15) . . ?
C29 C28 C33 119.37(15) . . ?
C27 C28 C33 119.35(14) . . ?
C30 C29 C28 120.65(16) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.24(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.49(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.05(15) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 118.12(14) . . ?
C32 C33 C24 122.90(14) . . ?
C28 C33 C24 118.98(14) . . ?
C7 Si1 C4 110.67(7) . . ?
C7 Si1 C1 107.52(7) . . ?
C4 Si1 C1 112.92(8) . . ?
C7 Si1 H1A 107.3(7) . . ?
C4 Si1 H1A 111.6(8) . . ?
C1 Si1 H1A 106.5(8) . . ?
C2 O2 C13 115.97(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 O1 -24.4(2) . . . . ?
Si1 C1 C2 O1 103.13(16) . . . . ?
C3 C1 C2 O2 156.00(13) . . . . ?
Si1 C1 C2 O2 -76.50(14) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
Si1 C7 C8 C9 -178.94(13) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C7 -1.8(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
Si1 C7 C12 C11 -179.42(14) . . . . ?
O2 C13 C14 C15 -113.47(15) . . . . ?
C24 C13 C14 C15 8.2(2) . . . . ?
O2 C13 C14 C23 64.02(17) . . . . ?
C24 C13 C14 C23 -174.35(13) . . . . ?
C23 C14 C15 C16 -0.8(2) . . . . ?
C13 C14 C15 C16 176.74(16) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 -178.70(17) . . . . ?
C16 C17 C18 C23 0.6(2) . . . . ?
C17 C18 C19 C20 179.47(17) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C18 1.8(2) . . . . ?
C21 C22 C23 C14 -176.85(15) . . . . ?
C19 C18 C23 C22 -1.3(2) . . . . ?
C17 C18 C23 C22 179.41(15) . . . . ?
C19 C18 C23 C14 177.39(14) . . . . ?
C17 C18 C23 C14 -1.9(2) . . . . ?
C15 C14 C23 C22 -179.39(15) . . . . ?
C13 C14 C23 C22 3.1(2) . . . . ?
C15 C14 C23 C18 2.0(2) . . . . ?
C13 C14 C23 C18 -175.55(14) . . . . ?
O2 C13 C24 C25 24.2(2) . . . . ?
C14 C13 C24 C25 -95.18(18) . . . . ?
O2 C13 C24 C33 -156.62(13) . . . . ?
C14 C13 C24 C33 84.05(17) . . . . ?
C33 C24 C25 C26 1.4(2) . . . . ?
C13 C24 C25 C26 -179.42(14) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C28 -1.6(2) . . . . ?
C26 C27 C28 C29 179.20(15) . . . . ?
C26 C27 C28 C33 -0.2(2) . . . . ?
C27 C28 C29 C30 178.72(16) . . . . ?
C33 C28 C29 C30 -1.9(2) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 C32 1.9(3) . . . . ?
C30 C31 C32 C33 -0.6(2) . . . . ?
C31 C32 C33 C28 -1.9(2) . . . . ?
C31 C32 C33 C24 178.11(15) . . . . ?
C29 C28 C33 C32 3.1(2) . . . . ?
C27 C28 C33 C32 -177.49(14) . . . . ?
C29 C28 C33 C24 -176.89(14) . . . . ?
C27 C28 C33 C24 2.5(2) . . . . ?
C25 C24 C33 C32 176.93(15) . . . . ?
C13 C24 C33 C32 -2.3(2) . . . . ?
C25 C24 C33 C28 -3.1(2) . . . . ?
C13 C24 C33 C28 177.67(13) . . . . ?
C8 C7 Si1 C4 124.00(14) . . . . ?
C12 C7 Si1 C4 -55.64(16) . . . . ?
C8 C7 Si1 C1 -112.25(14) . . . . ?
C12 C7 Si1 C1 68.12(15) . . . . ?
C6 C4 Si1 C7 -66.87(14) . . . . ?
C5 C4 Si1 C7 169.14(12) . . . . ?
C6 C4 Si1 C1 172.54(12) . . . . ?
C5 C4 Si1 C1 48.55(15) . . . . ?
C2 C1 Si1 C7 160.70(11) . . . . ?
C3 C1 Si1 C7 -72.10(13) . . . . ?
C2 C1 Si1 C4 -76.92(13) . . . . ?
C3 C1 Si1 C4 50.27(14) . . . . ?
O1 C2 O2 C13 -1.2(2) . . . . ?
C1 C2 O2 C13 178.43(12) . . . . ?
C24 C13 O2 C2 86.98(15) . . . . ?
C14 C13 O2 C2 -148.61(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.043
_chemical_absolute_configuration ad

