# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Et3C6(CH2SiMe2H)3_2a
_database_code_depnum_ccdc_archive 'CCDC 1405757'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            tris(dimethylsilylmethyl)triethylbenzene
_chemical_melting_point          332
_chemical_formula_moiety         'C21 H42 Si3'
_chemical_formula_sum            'C21 H42 Si3'
_chemical_formula_weight         378.82
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.5296(13)
_cell_length_b                   22.691(3)
_cell_length_c                   13.414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.992(2)
_cell_angle_gamma                90.00
_cell_volume                     2495.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6980
_cell_measurement_theta_min      3.0653
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       granule
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19840
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5674
_reflns_number_gt                4979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0475P)²+1.3353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5674
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C4 C 0.74482(19) 0.38904(7) 0.68105(11) 0.0165(3) Uani 1 1 d . . .
C5 C 0.82250(18) 0.33426(7) 0.68606(11) 0.0160(3) Uani 1 1 d . . .
C6 C 0.75553(19) 0.28423(7) 0.72129(11) 0.0161(3) Uani 1 1 d . . .
C7 C 0.61664(19) 0.29014(7) 0.75800(11) 0.0166(3) Uani 1 1 d . . .
C8 C 0.54514(19) 0.34576(7) 0.75886(12) 0.0174(3) Uani 1 1 d . . .
C9 C 0.60584(19) 0.39502(7) 0.71792(12) 0.0176(3) Uani 1 1 d . . .
C10 C 0.8081(2) 0.44185(7) 0.63396(13) 0.0199(3) Uani 1 1 d . . .
H10A H 0.7153 0.4664 0.6006 0.024 Uiso 1 1 calc R . .
H10B H 0.8540 0.4274 0.5800 0.024 Uiso 1 1 calc R . .
C11 C 0.9111(3) 0.51342(13) 0.84142(18) 0.0513(7) Uani 1 1 d . . .
H11A H 1.0006 0.5346 0.8861 0.077 Uiso 1 1 calc R . .
H11B H 0.8878 0.4792 0.8770 0.077 Uiso 1 1 calc R . .
H11C H 0.8166 0.5384 0.8227 0.077 Uiso 1 1 calc R . .
C12 C 0.9947(3) 0.55581(10) 0.64568(19) 0.0462(6) Uani 1 1 d . . .
H12A H 0.8983 0.5798 0.6304 0.069 Uiso 1 1 calc R . .
H12B H 1.0145 0.5429 0.5821 0.069 Uiso 1 1 calc R . .
H12C H 1.0862 0.5784 0.6849 0.069 Uiso 1 1 calc R . .
C13 C 0.8312(2) 0.22397(7) 0.71854(12) 0.0193(3) Uani 1 1 d . . .
H13A H 0.8789 0.2230 0.6607 0.023 Uiso 1 1 calc R . .
H13B H 0.7449 0.1947 0.7051 0.023 Uiso 1 1 calc R . .
C14 C 1.0391(3) 0.12247(10) 0.8287(2) 0.0532(7) Uani 1 1 d . . .
H14A H 1.1212 0.1103 0.8897 0.080 Uiso 1 1 calc R . .
H14B H 1.0781 0.1165 0.7688 0.080 Uiso 1 1 calc R . .
H14C H 0.9419 0.0997 0.8219 0.080 Uiso 1 1 calc R . .
C15 C 0.9320(3) 0.21453(15) 0.96005(17) 0.0628(8) Uani 1 1 d . . .
H15A H 0.8440 0.1885 0.9617 0.094 Uiso 1 1 calc R . .
H15B H 0.8973 0.2547 0.9619 0.094 Uiso 1 1 calc R . .
H15C H 1.0233 0.2070 1.0190 0.094 Uiso 1 1 calc R . .
C16 C 0.4036(2) 0.35287(8) 0.80609(13) 0.0221(3) Uani 1 1 d . . .
H16A H 0.3373 0.3175 0.7925 0.027 Uiso 1 1 calc R . .
H16B H 0.3362 0.3855 0.7722 0.027 Uiso 1 1 calc R . .
C17 C 0.6287(4) 0.42513(13) 0.98851(19) 0.0602(8) Uani 1 1 d . . .
H17A H 0.5853 0.4619 0.9573 0.090 Uiso 1 1 calc R . .
H17B H 0.7214 0.4143 0.9651 0.090 Uiso 1 1 calc R . .
H17C H 0.6615 0.4293 1.0626 0.090 Uiso 1 1 calc R . .
C18 C 0.2848(3) 0.38458(13) 0.9934(2) 0.0554(7) Uani 1 1 d . . .
H18A H 0.3146 0.3883 1.0675 0.083 Uiso 1 1 calc R . .
H18B H 0.2059 0.3536 0.9723 0.083 Uiso 1 1 calc R . .
H18C H 0.2388 0.4210 0.9623 0.083 Uiso 1 1 calc R . .
C19 C 0.97579(19) 0.32840(7) 0.65021(12) 0.0198(3) Uani 1 1 d . . .
H19A H 1.0426 0.2970 0.6893 0.024 Uiso 1 1 calc R . .
H19B H 1.0376 0.3647 0.6657 0.024 Uiso 1 1 calc R . .
C20 C 0.9424(2) 0.31519(9) 0.53411(14) 0.0279(4) Uani 1 1 d . . .
H20A H 0.8833 0.2788 0.5182 0.042 Uiso 1 1 calc R . .
H20B H 1.0440 0.3119 0.5168 0.042 Uiso 1 1 calc R . .
H20C H 0.8790 0.3466 0.4947 0.042 Uiso 1 1 calc R . .
C21 C 0.5380(2) 0.23619(8) 0.79092(13) 0.0217(3) Uani 1 1 d . . .
H21A H 0.4926 0.2468 0.8473 0.026 Uiso 1 1 calc R . .
H21B H 0.6207 0.2063 0.8164 0.026 Uiso 1 1 calc R . .
C22 C 0.4025(2) 0.21061(9) 0.70127(15) 0.0302(4) Uani 1 1 d . . .
H22A H 0.3248 0.2409 0.6723 0.045 Uiso 1 1 calc R . .
H22B H 0.3489 0.1791 0.7267 0.045 Uiso 1 1 calc R . .
H22C H 0.4491 0.1958 0.6487 0.045 Uiso 1 1 calc R . .
C23 C 0.5150(2) 0.45325(8) 0.70624(13) 0.0224(3) Uani 1 1 d . . .
H23A H 0.5905 0.4853 0.7071 0.027 Uiso 1 1 calc R . .
H23B H 0.4691 0.4586 0.7643 0.027 Uiso 1 1 calc R . .
C24 C 0.3775(2) 0.45500(9) 0.60436(15) 0.0301(4) Uani 1 1 d . . .
H24A H 0.4233 0.4514 0.5468 0.045 Uiso 1 1 calc R . .
H24B H 0.3200 0.4917 0.5995 0.045 Uiso 1 1 calc R . .
H24C H 0.3034 0.4230 0.6031 0.045 Uiso 1 1 calc R . .
Si1 Si 0.96554(6) 0.49037(2) 0.72276(4) 0.02271(13) Uani 1 1 d . . .
Si2 Si 0.99271(6) 0.20185(2) 0.83968(4) 0.02355(14) Uani 1 1 d . . .
Si3 Si 0.46903(7) 0.36671(2) 0.95070(4) 0.02959(15) Uani 1 1 d . . .
H3 H 0.549(3) 0.3155(10) 1.0042(17) 0.036(6) Uiso 1 1 d . . .
H1 H 1.118(3) 0.4598(10) 0.7503(17) 0.041(6) Uiso 1 1 d . . .
H2 H 1.138(3) 0.2350(10) 0.8478(16) 0.036(6) Uiso 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
C4 C5 1.401(2) . ?
C4 C9 1.411(2) . ?
C4 C10 1.521(2) . ?
C5 C6 1.410(2) . ?
C5 C19 1.518(2) . ?
C6 C7 1.409(2) . ?
C6 C13 1.517(2) . ?
C7 C8 1.403(2) . ?
C7 C21 1.519(2) . ?
C8 C9 1.406(2) . ?
C8 C16 1.519(2) . ?
C9 C23 1.518(2) . ?
C10 Si1 1.8848(17) . ?
C11 Si1 1.852(2) . ?
C12 Si1 1.865(2) . ?
C13 Si2 1.8860(17) . ?
C14 Si2 1.859(2) . ?
C15 Si2 1.849(2) . ?
C16 Si3 1.8910(18) . ?
C17 Si3 1.868(3) . ?
C18 Si3 1.859(2) . ?
C19 C20 1.533(2) . ?
C21 C22 1.534(3) . ?
C23 C24 1.537(3) . ?

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
C5 C4 C9 120.01(14) . . ?
C5 C4 C10 120.10(14) . . ?
C9 C4 C10 119.88(14) . . ?
C4 C5 C6 120.04(14) . . ?
C4 C5 C19 119.96(14) . . ?
C6 C5 C19 119.97(14) . . ?
C7 C6 C5 119.86(14) . . ?
C7 C6 C13 119.91(14) . . ?
C5 C6 C13 120.22(14) . . ?
C8 C7 C6 119.84(14) . . ?
C8 C7 C21 119.66(14) . . ?
C6 C7 C21 120.41(14) . . ?
C7 C8 C9 120.29(14) . . ?
C7 C8 C16 119.75(14) . . ?
C9 C8 C16 119.95(14) . . ?
C8 C9 C4 119.73(14) . . ?
C8 C9 C23 119.99(14) . . ?
C4 C9 C23 120.13(14) . . ?
C4 C10 Si1 118.05(11) . . ?
C6 C13 Si2 115.69(11) . . ?
C8 C16 Si3 113.69(12) . . ?
C5 C19 C20 113.80(13) . . ?
C7 C21 C22 112.02(14) . . ?
C9 C23 C24 110.92(15) . . ?
C11 Si1 C12 110.79(13) . . ?
C11 Si1 C10 113.86(9) . . ?
C12 Si1 C10 107.18(9) . . ?
C15 Si2 C14 109.69(15) . . ?
C15 Si2 C13 113.41(9) . . ?
C14 Si2 C13 108.09(10) . . ?
C18 Si3 C17 112.12(14) . . ?
C18 Si3 C16 108.45(11) . . ?
C17 Si3 C16 112.55(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 4.4(2) . . . . ?
C10 C4 C5 C6 -174.45(14) . . . . ?
C9 C4 C5 C19 -177.65(14) . . . . ?
C10 C4 C5 C19 3.5(2) . . . . ?
C4 C5 C6 C7 -4.3(2) . . . . ?
C19 C5 C6 C7 177.74(14) . . . . ?
C4 C5 C6 C13 174.96(14) . . . . ?
C19 C5 C6 C13 -3.0(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C13 C6 C7 C8 -178.92(14) . . . . ?
C5 C6 C7 C21 176.80(14) . . . . ?
C13 C6 C7 C21 -2.4(2) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C21 C7 C8 C9 -172.96(14) . . . . ?
C6 C7 C8 C16 -175.28(14) . . . . ?
C21 C7 C8 C16 8.2(2) . . . . ?
C7 C8 C9 C4 -3.5(2) . . . . ?
C16 C8 C9 C4 175.37(14) . . . . ?
C7 C8 C9 C23 172.06(15) . . . . ?
C16 C8 C9 C23 -9.1(2) . . . . ?
C5 C4 C9 C8 -0.5(2) . . . . ?
C10 C4 C9 C8 178.32(14) . . . . ?
C5 C4 C9 C23 -176.03(14) . . . . ?
C10 C4 C9 C23 2.8(2) . . . . ?
C5 C4 C10 Si1 -90.51(16) . . . . ?
C9 C4 C10 Si1 90.68(16) . . . . ?
C7 C6 C13 Si2 -89.48(16) . . . . ?
C5 C6 C13 Si2 91.30(16) . . . . ?
C7 C8 C16 Si3 86.56(17) . . . . ?
C9 C8 C16 Si3 -92.29(16) . . . . ?
C4 C5 C19 C20 -87.82(18) . . . . ?
C6 C5 C19 C20 90.18(18) . . . . ?
C8 C7 C21 C22 84.74(19) . . . . ?
C6 C7 C21 C22 -91.76(18) . . . . ?
C8 C9 C23 C24 -84.09(19) . . . . ?
C4 C9 C23 C24 91.43(18) . . . . ?
C4 C10 Si1 C11 -49.31(17) . . . . ?
C4 C10 Si1 C12 -172.19(14) . . . . ?
C6 C13 Si2 C15 47.64(18) . . . . ?
C6 C13 Si2 C14 169.48(14) . . . . ?
C8 C16 Si3 C18 172.32(14) . . . . ?
C8 C16 Si3 C17 47.68(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Et3C6(CH2SiiPr2H)3_2b
_database_code_depnum_ccdc_archive 'CCDC 1405758'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            tris(diisopropylsilylmethyl)triethylbenzene
_chemical_melting_point          338
_chemical_formula_moiety         'C33 H66 Si3'
_chemical_formula_sum            'C66 H132 Si6'
_chemical_formula_weight         1094.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   27.388(3)
_cell_length_b                   9.4848(9)
_cell_length_c                   27.972(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.236(2)
_cell_angle_gamma                90.00
_cell_volume                     7254.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17512
_cell_measurement_theta_min      3.0342
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57106
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16329
_reflns_number_gt                12569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0843P)²+2.3620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16329
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C7 C -0.49076(6) 0.35635(19) 0.83143(6) 0.0196(4) Uani 1 1 d . . .
C8 C -0.46748(7) 0.40647(18) 0.79096(6) 0.0190(4) Uani 1 1 d . . .
C9 C -0.42050(6) 0.35630(19) 0.78157(6) 0.0190(4) Uani 1 1 d . . .
C10 C -0.39663(6) 0.25862(19) 0.81282(6) 0.0194(4) Uani 1 1 d . . .
C11 C -0.41965(7) 0.21068(19) 0.85353(7) 0.0202(4) Uani 1 1 d . . .
C12 C -0.46694(7) 0.25986(19) 0.86279(6) 0.0200(4) Uani 1 1 d . . .
C13 C -0.54151(7) 0.4098(2) 0.84151(7) 0.0222(4) Uani 1 1 d . . .
H13A H -0.5589 0.3347 0.8568 0.027 Uiso 1 1 calc R . .
H13B H -0.5590 0.4295 0.8111 0.027 Uiso 1 1 calc R . .
C14 C -0.60846(10) 0.4489(3) 0.94482(10) 0.0478(6) Uani 1 1 d . . .
H14A H -0.6386 0.4563 0.9605 0.072 Uiso 1 1 calc R . .
H14B H -0.5815 0.4485 0.9683 0.072 Uiso 1 1 calc R . .
H14C H -0.6083 0.3629 0.9267 0.072 Uiso 1 1 calc R . .
C15 C -0.60350(8) 0.5745(2) 0.91115(8) 0.0305(5) Uani 1 1 d . . .
H15 H -0.6034 0.6596 0.9310 0.037 Uiso 1 1 calc R . .
C16 C -0.64774(8) 0.5860(3) 0.87542(9) 0.0460(6) Uani 1 1 d . . .
H16A H -0.6493 0.5040 0.8553 0.069 Uiso 1 1 calc R . .
H16B H -0.6446 0.6687 0.8560 0.069 Uiso 1 1 calc R . .
H16C H -0.6771 0.5926 0.8925 0.069 Uiso 1 1 calc R . .
C17 C -0.50057(8) 0.7040(2) 0.96304(8) 0.0333(5) Uani 1 1 d . . .
H17A H -0.4720 0.7172 0.9841 0.050 Uiso 1 1 calc R . .
H17B H -0.5272 0.6723 0.9812 0.050 Uiso 1 1 calc R . .
H17C H -0.5092 0.7917 0.9477 0.050 Uiso 1 1 calc R . .
C18 C -0.48988(7) 0.5933(2) 0.92497(8) 0.0279(4) Uani 1 1 d . . .
H18 H -0.4844 0.5026 0.9411 0.034 Uiso 1 1 calc R . .
C19 C -0.44309(8) 0.6330(3) 0.90064(9) 0.0419(6) Uani 1 1 d . . .
H19A H -0.4477 0.7218 0.8845 0.063 Uiso 1 1 calc R . .
H19B H -0.4358 0.5616 0.8778 0.063 Uiso 1 1 calc R . .
H19C H -0.4165 0.6405 0.9243 0.063 Uiso 1 1 calc R . .
C20 C -0.39499(7) 0.4103(2) 0.73843(7) 0.0213(4) Uani 1 1 d . . .
H20A H -0.4194 0.4272 0.7125 0.026 Uiso 1 1 calc R . .
H20B H -0.3731 0.3376 0.7280 0.026 Uiso 1 1 calc R . .
C21 C -0.27553(8) 0.5402(2) 0.81753(8) 0.0356(5) Uani 1 1 d . . .
H21A H -0.2561 0.6074 0.8014 0.053 Uiso 1 1 calc R . .
H21B H -0.2722 0.4490 0.8032 0.053 Uiso 1 1 calc R . .
H21C H -0.2646 0.5359 0.8507 0.053 Uiso 1 1 calc R . .
C22 C -0.32940(7) 0.5854(2) 0.81316(7) 0.0257(4) Uani 1 1 d . . .
H22 H -0.3473 0.5181 0.8321 0.031 Uiso 1 1 calc R . .
C23 C -0.33519(9) 0.7296(2) 0.83659(8) 0.0376(5) Uani 1 1 d . . .
H23A H -0.3218 0.7264 0.8690 0.056 Uiso 1 1 calc R . .
H23B H -0.3693 0.7537 0.8363 0.056 Uiso 1 1 calc R . .
H23C H -0.3181 0.7994 0.8191 0.056 Uiso 1 1 calc R . .
C24 C -0.29081(8) 0.7507(2) 0.70557(8) 0.0363(5) Uani 1 1 d . . .
H24A H -0.2687 0.7620 0.6804 0.055 Uiso 1 1 calc R . .
H24B H -0.2735 0.7642 0.7360 0.055 Uiso 1 1 calc R . .
H24C H -0.3166 0.8192 0.7017 0.055 Uiso 1 1 calc R . .
C25 C -0.31270(8) 0.6025(2) 0.70323(8) 0.0298(5) Uani 1 1 d . . .
H25 H -0.2862 0.5345 0.7096 0.036 Uiso 1 1 calc R . .
C26 C -0.33556(10) 0.5747(3) 0.65261(9) 0.0497(7) Uani 1 1 d . . .
H26A H -0.3622 0.6389 0.6460 0.075 Uiso 1 1 calc R . .
H26B H -0.3475 0.4795 0.6506 0.075 Uiso 1 1 calc R . .
H26C H -0.3113 0.5882 0.6296 0.075 Uiso 1 1 calc R . .
C27 C -0.39425(7) 0.1054(2) 0.88751(7) 0.0235(4) Uani 1 1 d . . .
H27A H -0.3712 0.0507 0.8700 0.028 Uiso 1 1 calc R . .
H27B H -0.4185 0.0408 0.8989 0.028 Uiso 1 1 calc R . .
C28 C -0.30025(11) 0.4345(3) 0.95436(10) 0.0496(7) Uani 1 1 d . . .
H28A H -0.2895 0.4032 0.9859 0.074 Uiso 1 1 calc R . .
H28B H -0.3300 0.4872 0.9561 0.074 Uiso 1 1 calc R . .
H28C H -0.2756 0.4933 0.9416 0.074 Uiso 1 1 calc R . .
C29 C -0.30931(8) 0.3061(2) 0.92164(7) 0.0303(5) Uani 1 1 d . . .
H29 H -0.3196 0.3430 0.8899 0.036 Uiso 1 1 calc R . .
C30 C -0.26145(8) 0.2263(3) 0.91577(9) 0.0405(6) Uani 1 1 d . . .
H30A H -0.2380 0.2884 0.9025 0.061 Uiso 1 1 calc R . .
H30B H -0.2674 0.1477 0.8946 0.061 Uiso 1 1 calc R . .
H30C H -0.2489 0.1929 0.9464 0.061 Uiso 1 1 calc R . .
C31 C -0.31642(12) 0.1122(3) 1.03072(10) 0.0616(8) Uani 1 1 d . . .
H31A H -0.3409 0.1647 1.0463 0.092 Uiso 1 1 calc R . .
H31B H -0.2900 0.1738 1.0236 0.092 Uiso 1 1 calc R . .
H31C H -0.3043 0.0378 1.0514 0.092 Uiso 1 1 calc R . .
C32 C -0.33867(9) 0.0492(3) 0.98440(8) 0.0378(5) Uani 1 1 d . . .
H32 H -0.3132 -0.0055 0.9695 0.045 Uiso 1 1 calc R . .
C33 C -0.37932(14) -0.0504(4) 0.99566(15) 0.0983(15) Uani 1 1 d . . .
H33A H -0.3667 -0.1231 1.0168 0.147 Uiso 1 1 calc R . .
H33B H -0.3927 -0.0923 0.9665 0.147 Uiso 1 1 calc R . .
H33C H -0.4045 0.0006 1.0108 0.147 Uiso 1 1 calc R . .
C34 C -0.49444(7) 0.5043(2) 0.75587(7) 0.0225(4) Uani 1 1 d . . .
H34A H -0.4711 0.5646 0.7409 0.027 Uiso 1 1 calc R . .
H34B H -0.5164 0.5639 0.7729 0.027 Uiso 1 1 calc R . .
C35 C -0.52377(7) 0.4205(2) 0.71730(7) 0.0267(4) Uani 1 1 d . . .
H35A H -0.5020 0.3614 0.7005 0.040 Uiso 1 1 calc R . .
H35B H -0.5401 0.4846 0.6952 0.040 Uiso 1 1 calc R . .
H35C H -0.5476 0.3631 0.7321 0.040 Uiso 1 1 calc R . .
C36 C -0.34745(7) 0.1992(2) 0.80003(7) 0.0226(4) Uani 1 1 d . . .
H36A H -0.3295 0.1679 0.8290 0.027 Uiso 1 1 calc R . .
H36B H -0.3286 0.2727 0.7856 0.027 Uiso 1 1 calc R . .
C37 C -0.35376(7) 0.0751(2) 0.76512(8) 0.0279(4) Uani 1 1 d . . .
H37A H -0.3692 -0.0019 0.7806 0.042 Uiso 1 1 calc R . .
H37B H -0.3223 0.0458 0.7553 0.042 Uiso 1 1 calc R . .
H37C H -0.3737 0.1038 0.7375 0.042 Uiso 1 1 calc R . .
C38 C -0.49308(7) 0.2024(2) 0.90510(7) 0.0247(4) Uani 1 1 d . . .
H38A H -0.5139 0.2754 0.9172 0.030 Uiso 1 1 calc R . .
H38B H -0.4691 0.1772 0.9305 0.030 Uiso 1 1 calc R . .
C39 C -0.52428(8) 0.0728(2) 0.89144(8) 0.0339(5) Uani 1 1 d . . .
H39A H -0.5469 0.0960 0.8652 0.051 Uiso 1 1 calc R . .
H39B H -0.5420 0.0438 0.9184 0.051 Uiso 1 1 calc R . .
H39C H -0.5034 -0.0027 0.8822 0.051 Uiso 1 1 calc R . .
C40 C -0.08060(7) -0.11914(19) 0.72197(6) 0.0202(4) Uani 1 1 d . . .
C41 C -0.10703(6) -0.21345(19) 0.69187(7) 0.0202(4) Uani 1 1 d . . .
C42 C -0.08684(6) -0.26318(19) 0.64984(6) 0.0194(4) Uani 1 1 d . . .
C43 C -0.04005(7) -0.21684(19) 0.63807(6) 0.0192(4) Uani 1 1 d . . .
C44 C -0.01380(7) -0.12148(19) 0.66818(6) 0.0194(4) Uani 1 1 d . . .
C45 C -0.03420(7) -0.07141(19) 0.70986(6) 0.0196(4) Uani 1 1 d . . .
C46 C -0.10132(7) -0.0739(2) 0.76908(7) 0.0238(4) Uani 1 1 d . . .
H46A H -0.0738 -0.0598 0.7920 0.029 Uiso 1 1 calc R . .
H46B H -0.1199 -0.1529 0.7806 0.029 Uiso 1 1 calc R . .
C47 C -0.14959(9) 0.0520(3) 0.87161(9) 0.0470(6) Uani 1 1 d . . .
H47A H -0.1707 0.0460 0.8978 0.070 Uiso 1 1 calc R . .
H47B H -0.1284 0.1322 0.8761 0.070 Uiso 1 1 calc R . .
H47C H -0.1303 -0.0322 0.8705 0.070 Uiso 1 1 calc R . .
C48 C -0.18038(7) 0.0679(2) 0.82474(8) 0.0318(5) Uani 1 1 d . . .
H48 H -0.1995 0.1547 0.8272 0.038 Uiso 1 1 calc R . .
C49 C -0.21705(8) -0.0545(2) 0.81844(8) 0.0367(5) Uani 1 1 d . . .
H49A H -0.1996 -0.1417 0.8160 0.055 Uiso 1 1 calc R . .
H49B H -0.2375 -0.0400 0.7898 0.055 Uiso 1 1 calc R . .
H49C H -0.2370 -0.0582 0.8456 0.055 Uiso 1 1 calc R . .
C50 C -0.22250(9) 0.2293(3) 0.72351(10) 0.0457(6) Uani 1 1 d . . .
H50A H -0.2089 0.3167 0.7353 0.069 Uiso 1 1 calc R . .
H50B H -0.2436 0.1910 0.7465 0.069 Uiso 1 1 calc R . .
H50C H -0.2409 0.2456 0.6938 0.069 Uiso 1 1 calc R . .
C51 C -0.18085(8) 0.1242(2) 0.71531(8) 0.0337(5) Uani 1 1 d . . .
H51 H -0.1957 0.0349 0.7046 0.040 Uiso 1 1 calc R . .
C52 C -0.14949(10) 0.1779(3) 0.67569(9) 0.0467(6) Uani 1 1 d . . .
H52A H -0.1698 0.1938 0.6471 0.070 Uiso 1 1 calc R . .
H52B H -0.1250 0.1090 0.6694 0.070 Uiso 1 1 calc R . .
H52C H -0.1340 0.2646 0.6856 0.070 Uiso 1 1 calc R . .
C53 C -0.11315(7) -0.3726(2) 0.61835(7) 0.0232(4) Uani 1 1 d . . .
H53A H -0.1360 -0.4215 0.6378 0.028 Uiso 1 1 calc R . .
H53B H -0.0891 -0.4413 0.6094 0.028 Uiso 1 1 calc R . .
C54 C -0.20210(12) -0.0864(3) 0.59323(12) 0.0611(8) Uani 1 1 d . . .
H54A H -0.1893 -0.0266 0.5692 0.092 Uiso 1 1 calc R . .
H54B H -0.1796 -0.0886 0.6208 0.092 Uiso 1 1 calc R . .
H54C H -0.2330 -0.0502 0.6022 0.092 Uiso 1 1 calc R . .
C55 C -0.20896(9) -0.2348(3) 0.57338(10) 0.0471(6) Uani 1 1 d . . .
H55 H -0.2241 -0.2925 0.5975 0.057 Uiso 1 1 calc R . .
C56 C -0.24364(11) -0.2315(4) 0.52796(12) 0.0702(9) Uani 1 1 d . . .
H56A H -0.2737 -0.1864 0.5351 0.105 Uiso 1 1 calc R . .
H56B H -0.2502 -0.3262 0.5173 0.105 Uiso 1 1 calc R . .
H56C H -0.2285 -0.1800 0.5032 0.105 Uiso 1 1 calc R . .
C57 C -0.17696(11) -0.6014(3) 0.54821(11) 0.0599(8) Uani 1 1 d U . .
H57A H -0.1814 -0.6794 0.5265 0.090 Uiso 1 1 calc R . .
H57B H -0.2080 -0.5750 0.5599 0.090 Uiso 1 1 calc R . .
H57C H -0.1551 -0.6282 0.5747 0.090 Uiso 1 1 calc R . .
C58 C -0.15537(9) -0.4761(3) 0.52196(9) 0.0427(6) Uani 1 1 d U . .
H58 H -0.1782 -0.4521 0.4949 0.051 Uiso 1 1 calc R . .
C59 C -0.10718(11) -0.5174(3) 0.50187(10) 0.0523(7) Uani 1 1 d . . .
H59A H -0.0838 -0.5390 0.5277 0.078 Uiso 1 1 calc R . .
H59B H -0.0952 -0.4406 0.4834 0.078 Uiso 1 1 calc R . .
H59C H -0.1119 -0.5987 0.4817 0.078 Uiso 1 1 calc R . .
C60 C 0.03724(7) -0.0755(2) 0.65566(7) 0.0216(4) Uani 1 1 d . . .
H60A H 0.0526 -0.1549 0.6406 0.026 Uiso 1 1 calc R . .
H60B H 0.0560 -0.0566 0.6854 0.026 Uiso 1 1 calc R . .
C61 C -0.05651(8) 0.1426(3) 0.58986(9) 0.0407(6) Uani 1 1 d . . .
H61A H -0.0529 0.2264 0.6090 0.061 Uiso 1 1 calc R . .
H61B H -0.0660 0.0655 0.6096 0.061 Uiso 1 1 calc R . .
H61C H -0.0812 0.1576 0.5646 0.061 Uiso 1 1 calc R . .
C62 C -0.00786(7) 0.1079(2) 0.56817(7) 0.0262(4) Uani 1 1 d . . .
H62 H -0.0119 0.0195 0.5502 0.031 Uiso 1 1 calc R . .
C63 C 0.00541(9) 0.2243(2) 0.53300(8) 0.0334(5) Uani 1 1 d . . .
H63A H -0.0214 0.2384 0.5098 0.050 Uiso 1 1 calc R . .
H63B H 0.0340 0.1968 0.5169 0.050 Uiso 1 1 calc R . .
H63C H 0.0119 0.3104 0.5502 0.050 Uiso 1 1 calc R . .
C64 C 0.10496(8) -0.0495(3) 0.54985(8) 0.0396(5) Uani 1 1 d . . .
H64A H 0.1359 -0.0497 0.5354 0.059 Uiso 1 1 calc R . .
H64B H 0.0792 -0.0361 0.5255 0.059 Uiso 1 1 calc R . .
H64C H 0.1004 -0.1380 0.5657 0.059 Uiso 1 1 calc R . .
C65 C 0.10389(8) 0.0706(2) 0.58647(8) 0.0319(5) Uani 1 1 d . . .
H65 H 0.1082 0.1588 0.5689 0.038 Uiso 1 1 calc R . .
C66 C 0.14693(8) 0.0585(3) 0.62338(10) 0.0524(7) Uani 1 1 d . . .
H66A H 0.1444 -0.0281 0.6409 0.079 Uiso 1 1 calc R . .
H66B H 0.1465 0.1366 0.6452 0.079 Uiso 1 1 calc R . .
H66C H 0.1770 0.0592 0.6073 0.079 Uiso 1 1 calc R . .
C67 C -0.15608(7) -0.2691(2) 0.70619(7) 0.0254(4) Uani 1 1 d . . .
H67A H -0.1764 -0.2899 0.6775 0.030 Uiso 1 1 calc R . .
H67B H -0.1724 -0.1966 0.7238 0.030 Uiso 1 1 calc R . .
C68 C -0.15128(8) -0.4022(2) 0.73703(9) 0.0340(5) Uani 1 1 d . . .
H68A H -0.1379 -0.4771 0.7187 0.051 Uiso 1 1 calc R . .
H68B H -0.1829 -0.4293 0.7470 0.051 Uiso 1 1 calc R . .
H68C H -0.1300 -0.3837 0.7647 0.051 Uiso 1 1 calc R . .
C69 C -0.01685(7) -0.2763(2) 0.59449(7) 0.0231(4) Uani 1 1 d . . .
H69A H 0.0041 -0.2051 0.5815 0.028 Uiso 1 1 calc R . .
H69B H -0.0424 -0.2983 0.5702 0.028 Uiso 1 1 calc R . .
C70 C 0.01331(8) -0.4091(2) 0.60563(8) 0.0308(5) Uani 1 1 d . . .
H70A H 0.0364 -0.3909 0.6320 0.046 Uiso 1 1 calc R . .
H70B H 0.0305 -0.4352 0.5780 0.046 Uiso 1 1 calc R . .
H70C H -0.0080 -0.4845 0.6138 0.046 Uiso 1 1 calc R . .
C71 C -0.00472(7) 0.0255(2) 0.74366(7) 0.0236(4) Uani 1 1 d . . .
H71A H -0.0268 0.0853 0.7604 0.028 Uiso 1 1 calc R . .
H71B H 0.0158 0.0859 0.7252 0.028 Uiso 1 1 calc R . .
C72 C 0.02751(7) -0.0579(2) 0.78022(7) 0.0284(4) Uani 1 1 d . . .
H72A H 0.0073 -0.1176 0.7985 0.043 Uiso 1 1 calc R . .
H72B H 0.0452 0.0064 0.8013 0.043 Uiso 1 1 calc R . .
H72C H 0.0502 -0.1147 0.7637 0.043 Uiso 1 1 calc R . .
Si1 Si -0.543878(19) 0.57335(6) 0.880387(19) 0.02307(13) Uani 1 1 d . . .
Si2 Si -0.358614(19) 0.57861(6) 0.75012(2) 0.02291(13) Uani 1 1 d . . .
Si3 Si -0.36052(2) 0.19001(6) 0.940791(19) 0.02459(13) Uani 1 1 d . . .
Si4 Si -0.14180(2) 0.08846(6) 0.77150(2) 0.02744(14) Uani 1 1 d . . .
Si5 Si -0.14809(2) -0.31363(7) 0.56156(2) 0.03140(15) Uani 1 1 d . . .
Si6 Si 0.04340(2) 0.08313(6) 0.615325(19) 0.02289(13) Uani 1 1 d . . .
H1 H -0.5453(8) 0.689(2) 0.8507(8) 0.036(6) Uiso 1 1 d . . .
H6 H 0.0452(8) 0.206(2) 0.6443(9) 0.038(6) Uiso 1 1 d . . .
H3 H -0.3950(9) 0.276(2) 0.9634(9) 0.046(7) Uiso 1 1 d . . .
H5 H -0.1275(10) -0.201(3) 0.5376(10) 0.058(8) Uiso 1 1 d . . .
H4 H -0.1113(8) 0.210(2) 0.7813(8) 0.032(6) Uiso 1 1 d . . .
H2 H -0.3908(8) 0.692(2) 0.7447(8) 0.033(6) Uiso 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
C7 C12 1.403(3) . ?
C7 C8 1.413(2) . ?
C7 C13 1.521(2) . ?
C8 C9 1.410(2) . ?
C8 C34 1.513(3) . ?
C9 C10 1.409(3) . ?
C9 C20 1.517(2) . ?
C10 C11 1.408(2) . ?
C10 C36 1.521(2) . ?
C11 C12 1.414(2) . ?
C11 C27 1.520(3) . ?
C12 C38 1.519(2) . ?
C13 Si1 1.8979(19) . ?
C14 C15 1.530(3) . ?
C15 C16 1.530(3) . ?
C15 Si1 1.888(2) . ?
C17 C18 1.535(3) . ?
C18 C19 1.531(3) . ?
C18 Si1 1.890(2) . ?
C20 Si2 1.9007(19) . ?
C21 C22 1.535(3) . ?
C22 C23 1.529(3) . ?
C22 Si2 1.896(2) . ?
C24 C25 1.529(3) . ?
C25 C26 1.538(3) . ?
C25 Si2 1.881(2) . ?
C27 Si3 1.888(2) . ?
C28 C29 1.535(3) . ?
C29 C30 1.530(3) . ?
C29 Si3 1.885(2) . ?
C31 C32 1.523(4) . ?
C32 C33 1.507(4) . ?
C32 Si3 1.884(2) . ?
C34 C35 1.530(3) . ?
C36 C37 1.532(3) . ?
C38 C39 1.534(3) . ?
C40 C41 1.402(3) . ?
C40 C45 1.408(2) . ?
C40 C46 1.525(2) . ?
C41 C42 1.409(2) . ?
C41 C67 1.518(2) . ?
C42 C43 1.411(2) . ?
C42 C53 1.517(3) . ?
C43 C44 1.406(3) . ?
C43 C69 1.515(2) . ?
C44 C45 1.404(2) . ?
C44 C60 1.524(2) . ?
C45 C71 1.518(3) . ?
C46 Si4 1.901(2) . ?
C47 C48 1.526(3) . ?
C48 C49 1.539(3) . ?
C48 Si4 1.884(2) . ?
C50 C51 1.542(3) . ?
C51 C52 1.527(3) . ?
C51 Si4 1.881(2) . ?
C53 Si5 1.892(2) . ?
C54 C55 1.521(4) . ?
C55 C56 1.543(4) . ?
C55 Si5 1.874(3) . ?
C57 C58 1.533(4) . ?
C58 C59 1.515(4) . ?
C58 Si5 1.901(2) . ?
C60 Si6 1.8941(19) . ?
C61 C62 1.531(3) . ?
C62 C63 1.536(3) . ?
C62 Si6 1.886(2) . ?
C64 C65 1.533(3) . ?
C65 C66 1.527(3) . ?
C65 Si6 1.887(2) . ?
C67 C68 1.530(3) . ?
C69 C70 1.529(3) . ?
C71 C72 1.533(3) . ?

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
C12 C7 C8 120.37(16) . . ?
C12 C7 C13 119.95(16) . . ?
C8 C7 C13 119.67(16) . . ?
C9 C8 C7 119.58(17) . . ?
C9 C8 C34 120.21(16) . . ?
C7 C8 C34 120.03(16) . . ?
C10 C9 C8 120.15(16) . . ?
C10 C9 C20 119.80(16) . . ?
C8 C9 C20 120.03(16) . . ?
C11 C10 C9 120.07(16) . . ?
C11 C10 C36 120.89(16) . . ?
C9 C10 C36 118.92(16) . . ?
C10 C11 C12 119.88(17) . . ?
C10 C11 C27 120.54(16) . . ?
C12 C11 C27 119.58(16) . . ?
C7 C12 C11 119.94(16) . . ?
C7 C12 C38 119.88(16) . . ?
C11 C12 C38 120.10(16) . . ?
C7 C13 Si1 116.09(13) . . ?
C14 C15 C16 111.3(2) . . ?
C14 C15 Si1 112.66(15) . . ?
C16 C15 Si1 112.08(15) . . ?
C19 C18 C17 109.70(18) . . ?
C19 C18 Si1 112.02(15) . . ?
C17 C18 Si1 110.70(14) . . ?
C9 C20 Si2 114.02(13) . . ?
C23 C22 C21 109.79(17) . . ?
C23 C22 Si2 112.37(15) . . ?
C21 C22 Si2 114.70(15) . . ?
C24 C25 C26 109.60(19) . . ?
C24 C25 Si2 110.89(15) . . ?
C26 C25 Si2 111.58(15) . . ?
C11 C27 Si3 113.63(13) . . ?
C30 C29 C28 110.22(19) . . ?
C30 C29 Si3 113.41(16) . . ?
C28 C29 Si3 113.07(16) . . ?
C33 C32 C31 109.5(3) . . ?
C33 C32 Si3 111.63(18) . . ?
C31 C32 Si3 111.71(18) . . ?
C8 C34 C35 110.90(16) . . ?
C10 C36 C37 111.41(15) . . ?
C12 C38 C39 111.96(16) . . ?
C41 C40 C45 120.22(16) . . ?
C41 C40 C46 119.57(16) . . ?
C45 C40 C46 120.15(16) . . ?
C40 C41 C42 120.08(16) . . ?
C40 C41 C67 119.89(16) . . ?
C42 C41 C67 119.92(16) . . ?
C41 C42 C43 119.66(17) . . ?
C41 C42 C53 121.17(16) . . ?
C43 C42 C53 119.07(16) . . ?
C44 C43 C42 120.09(16) . . ?
C44 C43 C69 119.88(16) . . ?
C42 C43 C69 119.95(16) . . ?
C45 C44 C43 120.08(16) . . ?
C45 C44 C60 120.49(16) . . ?
C43 C44 C60 119.42(16) . . ?
C44 C45 C40 119.86(17) . . ?
C44 C45 C71 119.97(16) . . ?
C40 C45 C71 120.02(16) . . ?
C40 C46 Si4 120.30(14) . . ?
C47 C48 C49 110.4(2) . . ?
C47 C48 Si4 112.45(15) . . ?
C49 C48 Si4 112.26(14) . . ?
C52 C51 C50 110.10(19) . . ?
C52 C51 Si4 110.47(17) . . ?
C50 C51 Si4 112.51(17) . . ?
C42 C53 Si5 119.10(13) . . ?
C54 C55 C56 109.9(2) . . ?
C54 C55 Si5 109.94(19) . . ?
C56 C55 Si5 112.0(2) . . ?
C59 C58 C57 110.2(2) . . ?
C59 C58 Si5 111.15(17) . . ?
C57 C58 Si5 112.32(18) . . ?
C44 C60 Si6 118.55(13) . . ?
C61 C62 C63 110.00(17) . . ?
C61 C62 Si6 112.32(15) . . ?
C63 C62 Si6 110.11(15) . . ?
C66 C65 C64 110.6(2) . . ?
C66 C65 Si6 112.22(16) . . ?
C64 C65 Si6 112.52(15) . . ?
C41 C67 C68 112.74(16) . . ?
C43 C69 C70 112.90(16) . . ?
C45 C71 C72 111.65(16) . . ?
C15 Si1 C18 111.32(10) . . ?
C15 Si1 C13 108.92(9) . . ?
C18 Si1 C13 114.16(9) . . ?
C25 Si2 C22 112.38(9) . . ?
C25 Si2 C20 110.21(9) . . ?
C22 Si2 C20 112.24(9) . . ?
C32 Si3 C29 112.59(10) . . ?
C32 Si3 C27 109.46(10) . . ?
C29 Si3 C27 111.28(9) . . ?
C51 Si4 C48 111.17(10) . . ?
C51 Si4 C46 114.92(9) . . ?
C48 Si4 C46 107.38(10) . . ?
C55 Si5 C53 112.50(11) . . ?
C55 Si5 C58 111.17(12) . . ?
C53 Si5 C58 106.31(10) . . ?
C62 Si6 C65 110.21(9) . . ?
C62 Si6 C60 115.32(9) . . ?
C65 Si6 C60 108.34(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C7 C8 C9 1.5(3) . . . . ?
C13 C7 C8 C9 -179.71(16) . . . . ?
C12 C7 C8 C34 176.66(17) . . . . ?
C13 C7 C8 C34 -4.6(3) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C34 C8 C9 C10 -176.20(16) . . . . ?
C7 C8 C9 C20 -179.52(16) . . . . ?
C34 C8 C9 C20 5.4(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C20 C9 C10 C11 178.51(16) . . . . ?
C8 C9 C10 C36 176.04(16) . . . . ?
C20 C9 C10 C36 -5.5(2) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C36 C10 C11 C12 -175.39(16) . . . . ?
C9 C10 C11 C27 -179.96(16) . . . . ?
C36 C10 C11 C27 4.1(3) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
C13 C7 C12 C11 -179.71(16) . . . . ?
C8 C7 C12 C38 -177.66(17) . . . . ?
C13 C7 C12 C38 3.6(3) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C27 C11 C12 C7 -179.60(17) . . . . ?
C10 C11 C12 C38 176.62(17) . . . . ?
C27 C11 C12 C38 -2.9(3) . . . . ?
C12 C7 C13 Si1 88.91(19) . . . . ?
C8 C7 C13 Si1 -89.86(19) . . . . ?
C10 C9 C20 Si2 -91.66(18) . . . . ?
C8 C9 C20 Si2 86.78(18) . . . . ?
C10 C11 C27 Si3 95.53(18) . . . . ?
C12 C11 C27 Si3 -84.94(19) . . . . ?
C9 C8 C34 C35 87.3(2) . . . . ?
C7 C8 C34 C35 -87.8(2) . . . . ?
C11 C10 C36 C37 92.9(2) . . . . ?
C9 C10 C36 C37 -83.0(2) . . . . ?
C7 C12 C38 C39 86.3(2) . . . . ?
C11 C12 C38 C39 -90.4(2) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C46 C40 C41 C42 -175.81(17) . . . . ?
C45 C40 C41 C67 177.46(17) . . . . ?
C46 C40 C41 C67 0.3(3) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C67 C41 C42 C43 -176.56(16) . . . . ?
C40 C41 C42 C53 175.90(17) . . . . ?
C67 C41 C42 C53 -0.2(3) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C53 C42 C43 C44 -176.43(16) . . . . ?
C41 C42 C43 C69 176.44(16) . . . . ?
C53 C42 C43 C69 0.0(3) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C69 C43 C44 C45 -176.89(17) . . . . ?
C42 C43 C44 C60 178.37(16) . . . . ?
C69 C43 C44 C60 1.9(3) . . . . ?
C43 C44 C45 C40 1.3(3) . . . . ?
C60 C44 C45 C40 -177.47(16) . . . . ?
C43 C44 C45 C71 176.80(17) . . . . ?
C60 C44 C45 C71 -2.0(3) . . . . ?
C41 C40 C45 C44 -1.8(3) . . . . ?
C46 C40 C45 C44 175.35(17) . . . . ?
C41 C40 C45 C71 -177.25(17) . . . . ?
C46 C40 C45 C71 -0.1(3) . . . . ?
C41 C40 C46 Si4 -90.5(2) . . . . ?
C45 C40 C46 Si4 92.35(19) . . . . ?
C41 C42 C53 Si5 101.28(19) . . . . ?
C43 C42 C53 Si5 -82.38(19) . . . . ?
C45 C44 C60 Si6 -92.76(19) . . . . ?
C43 C44 C60 Si6 88.45(19) . . . . ?
C40 C41 C67 C68 -87.8(2) . . . . ?
C42 C41 C67 C68 88.3(2) . . . . ?
C44 C43 C69 C70 87.3(2) . . . . ?
C42 C43 C69 C70 -89.2(2) . . . . ?
C44 C45 C71 C72 -86.7(2) . . . . ?
C40 C45 C71 C72 88.7(2) . . . . ?
C14 C15 Si1 C18 -64.14(19) . . . . ?
C16 C15 Si1 C18 169.42(16) . . . . ?
C14 C15 Si1 C13 62.60(19) . . . . ?
C16 C15 Si1 C13 -63.84(18) . . . . ?
C19 C18 Si1 C15 -164.33(15) . . . . ?
C17 C18 Si1 C15 -41.54(17) . . . . ?
C19 C18 Si1 C13 71.85(17) . . . . ?
C17 C18 Si1 C13 -165.36(14) . . . . ?
C7 C13 Si1 C15 -154.49(14) . . . . ?
C7 C13 Si1 C18 -29.39(17) . . . . ?
C24 C25 Si2 C22 -66.03(18) . . . . ?
C26 C25 Si2 C22 171.48(16) . . . . ?
C24 C25 Si2 C20 167.98(15) . . . . ?
C26 C25 Si2 C20 45.49(19) . . . . ?
C23 C22 Si2 C25 99.15(16) . . . . ?
C21 C22 Si2 C25 -27.17(18) . . . . ?
C23 C22 Si2 C20 -135.96(14) . . . . ?
C21 C22 Si2 C20 97.72(16) . . . . ?
C9 C20 Si2 C25 161.01(14) . . . . ?
C9 C20 Si2 C22 34.94(16) . . . . ?
C33 C32 Si3 C29 -174.7(2) . . . . ?
C31 C32 Si3 C29 62.3(2) . . . . ?
C33 C32 Si3 C27 -50.4(3) . . . . ?
C31 C32 Si3 C27 -173.33(18) . . . . ?
C30 C29 Si3 C32 37.03(19) . . . . ?
C28 C29 Si3 C32 -89.40(19) . . . . ?
C30 C29 Si3 C27 -86.30(17) . . . . ?
C28 C29 Si3 C27 147.28(17) . . . . ?
C11 C27 Si3 C32 171.75(14) . . . . ?
C11 C27 Si3 C29 -63.16(16) . . . . ?
C52 C51 Si4 C48 165.33(15) . . . . ?
C50 C51 Si4 C48 41.85(19) . . . . ?
C52 C51 Si4 C46 -72.45(17) . . . . ?
C50 C51 Si4 C46 164.07(15) . . . . ?
C47 C48 Si4 C51 -174.86(17) . . . . ?
C49 C48 Si4 C51 59.88(19) . . . . ?
C47 C48 Si4 C46 58.65(19) . . . . ?
C49 C48 Si4 C46 -66.61(18) . . . . ?
C40 C46 Si4 C51 32.28(18) . . . . ?
C40 C46 Si4 C48 156.52(15) . . . . ?
C54 C55 Si5 C53 76.0(2) . . . . ?
C56 C55 Si5 C53 -161.5(2) . . . . ?
C54 C55 Si5 C58 -164.85(19) . . . . ?
C56 C55 Si5 C58 -42.4(2) . . . . ?
C42 C53 Si5 C55 -78.33(17) . . . . ?
C42 C53 Si5 C58 159.76(15) . . . . ?
C59 C58 Si5 C55 165.23(18) . . . . ?
C57 C58 Si5 C55 -70.8(2) . . . . ?
C59 C58 Si5 C53 -72.0(2) . . . . ?
C57 C58 Si5 C53 51.9(2) . . . . ?
C61 C62 Si6 C65 -170.70(15) . . . . ?
C63 C62 Si6 C65 -47.74(17) . . . . ?
C61 C62 Si6 C60 66.27(17) . . . . ?
C63 C62 Si6 C60 -170.77(13) . . . . ?
C66 C65 Si6 C62 176.90(17) . . . . ?
C64 C65 Si6 C62 -57.53(19) . . . . ?
C66 C65 Si6 C60 -56.1(2) . . . . ?
C64 C65 Si6 C60 69.49(18) . . . . ?
C44 C60 Si6 C62 -33.20(17) . . . . ?
C44 C60 Si6 C65 -157.22(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_Et3C6(CH2SiPh2H)3_C6H14_2c
_database_code_depnum_ccdc_archive 'CCDC 1405759'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            tris(diphenylsilylmethyl)triethylbenzene
_chemical_melting_point          392
_chemical_formula_moiety         'C57 H68 Si3'
_chemical_formula_sum            'C54 H61 Si3'
_chemical_formula_weight         794.30

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.138(3)
_cell_length_b                   14.093(3)
_cell_length_c                   14.255(3)
_cell_angle_alpha                70.500(8)
_cell_angle_beta                 84.236(10)
_cell_angle_gamma                70.660(8)
_cell_volume                     2347.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6223
_cell_measurement_theta_min      3.1014
_cell_measurement_theta_max      27.47

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             854
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37424
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.45
_reflns_number_total             10655
_reflns_number_gt                9178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0481P)²+1.3158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10655
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Si3 Si 0.21897(4) 0.36831(4) 0.37805(4) 0.02614(13) Uani 1 1 d . . .
Si2 Si 0.49911(4) 0.16803(4) 0.76787(4) 0.02826(13) Uani 1 1 d . . .
Si1 Si 0.16518(4) -0.07280(4) 0.72478(4) 0.02549(13) Uani 1 1 d . . .
C4 C 0.14834(14) 0.14179(14) 0.71214(13) 0.0235(4) Uani 1 1 d . . .
C9 C 0.12166(14) 0.21986(14) 0.61802(13) 0.0234(4) Uani 1 1 d . . .
C8 C 0.16796(14) 0.30242(14) 0.58830(13) 0.0244(4) Uani 1 1 d . . .
C5 C 0.22566(14) 0.14235(14) 0.77371(13) 0.0240(4) Uani 1 1 d . . .
C6 C 0.27241(14) 0.22432(14) 0.74294(13) 0.0251(4) Uani 1 1 d . . .
C49 C 0.15236(15) 0.47605(14) 0.26279(14) 0.0265(4) Uani 1 1 d . . .
C19 C 0.19567(15) -0.05161(15) 0.58972(14) 0.0274(4) Uani 1 1 d . . .
C16 C 0.09296(15) 0.05690(14) 0.74870(14) 0.0259(4) Uani 1 1 d . . .
H16A H 0.0221 0.0858 0.7176 0.031 Uiso 1 1 calc R . .
H16B H 0.0824 0.0421 0.8198 0.031 Uiso 1 1 calc R . .
C10 C 0.25285(16) 0.05810(15) 0.87544(14) 0.0286(4) Uani 1 1 d . . .
H10A H 0.3276 0.0436 0.8917 0.034 Uiso 1 1 calc R . .
H10B H 0.2452 -0.0070 0.8725 0.034 Uiso 1 1 calc R . .
C7 C 0.24278(14) 0.30491(14) 0.65058(14) 0.0248(4) Uani 1 1 d . . .
C25 C 0.08043(17) -0.16263(15) 0.76972(14) 0.0297(4) Uani 1 1 d . . .
C20 C 0.26962(16) 0.00173(17) 0.54397(16) 0.0350(4) Uani 1 1 d . . .
H20 H 0.3039 0.0250 0.5817 0.042 Uiso 1 1 calc R . .
C18 C 0.13464(15) 0.39008(14) 0.48876(13) 0.0266(4) Uani 1 1 d . . .
H18A H 0.1362 0.4557 0.4958 0.032 Uiso 1 1 calc R . .
H18B H 0.0605 0.3997 0.4746 0.032 Uiso 1 1 calc R . .
C37 C 0.59806(16) 0.19069(15) 0.83657(14) 0.0296(4) Uani 1 1 d . . .
C52 C 0.05212(18) 0.63258(18) 0.08736(16) 0.0383(5) Uani 1 1 d . . .
H52 H 0.0184 0.6839 0.0294 0.046 Uiso 1 1 calc R . .
C11 C 0.18114(17) 0.09076(17) 0.95831(14) 0.0350(4) Uani 1 1 d . . .
H11A H 0.1906 0.1535 0.9636 0.053 Uiso 1 1 calc R . .
H11B H 0.2009 0.0343 1.0203 0.053 Uiso 1 1 calc R . .
H11C H 0.1070 0.1050 0.9429 0.053 Uiso 1 1 calc R . .
C17 C 0.35691(15) 0.22574(16) 0.80797(14) 0.0286(4) Uani 1 1 d . . .
H17A H 0.3481 0.1854 0.8765 0.034 Uiso 1 1 calc R . .
H17B H 0.3453 0.2983 0.8050 0.034 Uiso 1 1 calc R . .
C15 C -0.07691(16) 0.28245(16) 0.56995(16) 0.0343(4) Uani 1 1 d . . .
H15A H -0.0962 0.2521 0.6375 0.051 Uiso 1 1 calc R . .
H15B H -0.1256 0.2802 0.5254 0.051 Uiso 1 1 calc R . .
H15C H -0.0813 0.3548 0.5585 0.051 Uiso 1 1 calc R . .
C24 C 0.14543(16) -0.08426(17) 0.52992(15) 0.0327(4) Uani 1 1 d . . .
H24 H 0.0956 -0.1194 0.5579 0.039 Uiso 1 1 calc R . .
C14 C 0.03879(15) 0.21892(15) 0.55160(14) 0.0269(4) Uani 1 1 d . . .
H14A H 0.0425 0.1460 0.5630 0.032 Uiso 1 1 calc R . .
H14B H 0.0567 0.2483 0.4826 0.032 Uiso 1 1 calc R . .
C23 C 0.16865(18) -0.06510(19) 0.42942(16) 0.0412(5) Uani 1 1 d . . .
H23 H 0.1343 -0.0874 0.3908 0.049 Uiso 1 1 calc R . .
C31 C 0.52877(15) 0.02346(16) 0.78614(15) 0.0317(4) Uani 1 1 d . . .
C38 C 0.58037(17) 0.18967(17) 0.93540(15) 0.0353(5) Uani 1 1 d . . .
H38 H 0.5192 0.1758 0.9676 0.042 Uiso 1 1 calc R . .
C50 C 0.19822(18) 0.47892(17) 0.16928(15) 0.0356(5) Uani 1 1 d . . .
H50 H 0.2638 0.4283 0.1651 0.043 Uiso 1 1 calc R . .
C53 C 0.00632(18) 0.63295(18) 0.17899(16) 0.0391(5) Uani 1 1 d . . .
H53 H -0.0580 0.6852 0.1828 0.047 Uiso 1 1 calc R . .
C43 C 0.35895(15) 0.37035(16) 0.38901(14) 0.0307(4) Uani 1 1 d . . .
C12 C 0.28335(16) 0.40003(15) 0.62344(15) 0.0298(4) Uani 1 1 d . . .
H12A H 0.2870 0.4289 0.5516 0.036 Uiso 1 1 calc R . .
H12B H 0.3555 0.3775 0.6506 0.036 Uiso 1 1 calc R . .
C32 C 0.48013(17) -0.00647(18) 0.72227(17) 0.0379(5) Uani 1 1 d . . .
H32 H 0.4344 0.0459 0.6716 0.045 Uiso 1 1 calc R . .
C36 C 0.59708(17) -0.05724(18) 0.86099(17) 0.0384(5) Uani 1 1 d . . .
H36 H 0.6299 -0.0400 0.9050 0.046 Uiso 1 1 calc R . .
C13 C 0.20830(18) 0.48604(16) 0.66441(17) 0.0370(5) Uani 1 1 d . . .
H13A H 0.1382 0.5118 0.6340 0.056 Uiso 1 1 calc R . .
H13B H 0.2373 0.5436 0.6498 0.056 Uiso 1 1 calc R . .
H13C H 0.2024 0.4566 0.7352 0.056 Uiso 1 1 calc R . .
C54 C 0.05617(16) 0.55545(16) 0.26511(15) 0.0324(4) Uani 1 1 d . . .
H54 H 0.0243 0.5566 0.3262 0.039 Uiso 1 1 calc R . .
C21 C 0.29274(18) 0.02059(17) 0.44344(16) 0.0389(5) Uani 1 1 d . . .
H21 H 0.3422 0.0560 0.4146 0.047 Uiso 1 1 calc R . .
C44 C 0.44206(17) 0.27770(18) 0.43395(15) 0.0385(5) Uani 1 1 d . . .
H44 H 0.4293 0.2128 0.4537 0.046 Uiso 1 1 calc R . .
C39 C 0.65190(19) 0.20878(17) 0.98626(16) 0.0389(5) Uani 1 1 d . . .
H39 H 0.6383 0.2080 1.0518 0.047 Uiso 1 1 calc R . .
C26 C -0.02537(18) -0.12790(18) 0.80055(17) 0.0394(5) Uani 1 1 d . . .
H26 H -0.0538 -0.0588 0.8026 0.047 Uiso 1 1 calc R . .
C33 C 0.49861(18) -0.1119(2) 0.7330(2) 0.0461(6) Uani 1 1 d . . .
H33 H 0.4646 -0.1300 0.6904 0.055 Uiso 1 1 calc R . .
C22 C 0.24246(18) -0.01304(18) 0.38655(16) 0.0408(5) Uani 1 1 d . . .
H22 H 0.2582 -0.0007 0.3193 0.049 Uiso 1 1 calc R . .
C48 C 0.38122(19) 0.4663(2) 0.35995(18) 0.0457(6) Uani 1 1 d . . .
H48 H 0.3279 0.5291 0.3281 0.055 Uiso 1 1 calc R . .
C27 C -0.0895(2) -0.1932(2) 0.82826(18) 0.0493(6) Uani 1 1 d . . .
H27 H -0.1601 -0.1677 0.8483 0.059 Uiso 1 1 calc R . .
C40 C 0.7427(2) 0.22887(19) 0.94033(18) 0.0473(6) Uani 1 1 d . . .
H40 H 0.7908 0.2414 0.9747 0.057 Uiso 1 1 calc R . .
C35 C 0.61678(19) -0.16378(19) 0.8707(2) 0.0483(6) Uani 1 1 d . . .
H35 H 0.6633 -0.2169 0.9203 0.058 Uiso 1 1 calc R . .
C28 C -0.0491(3) -0.2951(2) 0.82616(18) 0.0587(8) Uani 1 1 d . . .
H28 H -0.0927 -0.3384 0.8428 0.070 Uiso 1 1 calc R . .
C42 C 0.69069(19) 0.2123(2) 0.79145(17) 0.0467(6) Uani 1 1 d . . .
H42 H 0.7045 0.2145 0.7256 0.056 Uiso 1 1 calc R . .
C51 C 0.14824(19) 0.55550(18) 0.08262(16) 0.0407(5) Uani 1 1 d . . .
H51 H 0.1796 0.5549 0.0213 0.049 Uiso 1 1 calc R . .
C30 C 0.1198(2) -0.26722(19) 0.7707(2) 0.0574(7) Uani 1 1 d . . .
H30 H 0.1906 -0.2940 0.7518 0.069 Uiso 1 1 calc R . .
C41 C 0.7627(2) 0.2305(3) 0.8431(2) 0.0605(8) Uani 1 1 d . . .
H41 H 0.8246 0.2438 0.8120 0.073 Uiso 1 1 calc R . .
C45 C 0.54363(19) 0.2804(2) 0.44976(18) 0.0531(7) Uani 1 1 d . . .
H45 H 0.5985 0.2176 0.4784 0.064 Uiso 1 1 calc R . .
C47 C 0.4819(2) 0.4693(3) 0.3780(2) 0.0649(8) Uani 1 1 d . . .
H47 H 0.4952 0.5339 0.3599 0.078 Uiso 1 1 calc R . .
C34 C 0.56733(19) -0.19016(19) 0.8066(2) 0.0492(6) Uani 1 1 d . . .
H34 H 0.5805 -0.2611 0.8132 0.059 Uiso 1 1 calc R . .
C29 C 0.0551(3) -0.3331(2) 0.7997(2) 0.0736(10) Uani 1 1 d . . .
H29 H 0.0834 -0.4033 0.8008 0.088 Uiso 1 1 calc R . .
C46 C 0.5627(2) 0.3758(3) 0.4230(2) 0.0675(9) Uani 1 1 d . . .
H46 H 0.6301 0.3778 0.4350 0.081 Uiso 1 1 calc R . .
C57 C 0.5112(2) 0.5278(2) 0.9472(2) 0.0585(7) Uani 1 1 d . . .
H57A H 0.5710 0.4793 0.9238 0.070 Uiso 1 1 calc R . .
H57B H 0.5335 0.5874 0.9457 0.070 Uiso 1 1 calc R . .
C55 C 0.3822(3) 0.4793(3) 0.8668(3) 0.0961(13) Uani 1 1 d . . .
H55A H 0.4415 0.4316 0.8434 0.144 Uiso 1 1 calc R . .
H55B H 0.3230 0.5087 0.8205 0.144 Uiso 1 1 calc R . .
H55C H 0.3602 0.4414 0.9307 0.144 Uiso 1 1 calc R . .
C56 C 0.4170(3) 0.5682(3) 0.8763(3) 0.0846(11) Uani 1 1 d . . .
H56A H 0.4368 0.6076 0.8112 0.102 Uiso 1 1 calc R . .
H56B H 0.3566 0.6165 0.8994 0.102 Uiso 1 1 calc R . .
H2 H 0.5081(16) 0.2180(16) 0.6654(15) 0.030(5) Uiso 1 1 d . . .
H3 H 0.2278(16) 0.2687(16) 0.3709(15) 0.030(5) Uiso 1 1 d . . .
H1 H 0.2658(17) -0.1193(17) 0.7724(16) 0.037(6) Uiso 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
Si3 C43 1.872(2) . ?
Si3 C49 1.875(2) . ?
Si3 C18 1.8865(19) . ?
Si2 C37 1.868(2) . ?
Si2 C31 1.874(2) . ?
Si2 C17 1.889(2) . ?
Si1 C19 1.870(2) . ?
Si1 C25 1.871(2) . ?
Si1 C16 1.8868(19) . ?
C4 C9 1.410(2) . ?
C4 C5 1.411(2) . ?
C4 C16 1.522(2) . ?
C9 C8 1.411(2) . ?
C9 C14 1.519(2) . ?
C8 C7 1.405(3) . ?
C8 C18 1.526(2) . ?
C5 C6 1.408(2) . ?
C5 C10 1.521(3) . ?
C6 C7 1.409(3) . ?
C6 C17 1.525(2) . ?
C49 C54 1.389(3) . ?
C49 C50 1.400(3) . ?
C19 C24 1.396(3) . ?
C19 C20 1.401(3) . ?
C10 C11 1.532(3) . ?
C7 C12 1.522(2) . ?
C25 C30 1.387(3) . ?
C25 C26 1.391(3) . ?
C20 C21 1.389(3) . ?
C37 C42 1.394(3) . ?
C37 C38 1.401(3) . ?
C52 C51 1.379(3) . ?
C52 C53 1.383(3) . ?
C15 C14 1.535(3) . ?
C24 C23 1.388(3) . ?
C23 C22 1.380(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.403(3) . ?
C38 C39 1.384(3) . ?
C50 C51 1.388(3) . ?
C53 C54 1.386(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.397(3) . ?
C12 C13 1.532(3) . ?
C32 C33 1.381(3) . ?
C36 C35 1.397(3) . ?
C21 C22 1.375(3) . ?
C44 C45 1.390(3) . ?
C39 C40 1.369(3) . ?
C26 C27 1.385(3) . ?
C33 C34 1.375(4) . ?
C48 C47 1.390(3) . ?
C27 C28 1.366(4) . ?
C40 C41 1.378(4) . ?
C35 C34 1.378(4) . ?
C28 C29 1.359(4) . ?
C42 C41 1.390(3) . ?
C30 C29 1.397(4) . ?
C45 C46 1.370(4) . ?
C47 C46 1.386(4) . ?
C57 C57 1.497(5) 2_667 ?
C57 C56 1.509(4) . ?
C55 C56 1.516(4) . ?

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
C43 Si3 C49 109.30(9) . . ?
C43 Si3 C18 111.62(9) . . ?
C49 Si3 C18 108.59(8) . . ?
C37 Si2 C31 111.64(9) . . ?
C37 Si2 C17 110.55(9) . . ?
C31 Si2 C17 110.08(9) . . ?
C19 Si1 C25 110.35(9) . . ?
C19 Si1 C16 111.37(8) . . ?
C25 Si1 C16 109.31(9) . . ?
C9 C4 C5 120.33(16) . . ?
C9 C4 C16 120.22(16) . . ?
C5 C4 C16 119.44(16) . . ?
C4 C9 C8 119.46(16) . . ?
C4 C9 C14 120.30(15) . . ?
C8 C9 C14 120.14(16) . . ?
C7 C8 C9 120.32(16) . . ?
C7 C8 C18 120.22(16) . . ?
C9 C8 C18 119.45(16) . . ?
C6 C5 C4 119.73(16) . . ?
C6 C5 C10 120.49(16) . . ?
C4 C5 C10 119.69(16) . . ?
C5 C6 C7 120.08(16) . . ?
C5 C6 C17 120.51(16) . . ?
C7 C6 C17 119.40(16) . . ?
C54 C49 C50 116.91(18) . . ?
C54 C49 Si3 122.51(14) . . ?
C50 C49 Si3 120.58(15) . . ?
C24 C19 C20 117.29(18) . . ?
C24 C19 Si1 122.87(14) . . ?
C20 C19 Si1 119.81(15) . . ?
C4 C16 Si1 116.38(13) . . ?
C5 C10 C11 113.11(16) . . ?
C8 C7 C6 119.98(16) . . ?
C8 C7 C12 120.09(16) . . ?
C6 C7 C12 119.64(16) . . ?
C30 C25 C26 116.7(2) . . ?
C30 C25 Si1 120.97(17) . . ?
C26 C25 Si1 122.33(15) . . ?
C21 C20 C19 121.39(19) . . ?
C8 C18 Si3 116.38(13) . . ?
C42 C37 C38 117.09(19) . . ?
C42 C37 Si2 121.86(16) . . ?
C38 C37 Si2 121.02(15) . . ?
C51 C52 C53 119.5(2) . . ?
C6 C17 Si2 112.36(13) . . ?
C23 C24 C19 121.13(19) . . ?
C9 C14 C15 113.00(16) . . ?
C22 C23 C24 120.3(2) . . ?
C36 C31 C32 117.6(2) . . ?
C36 C31 Si2 123.27(16) . . ?
C32 C31 Si2 119.15(16) . . ?
C39 C38 C37 121.5(2) . . ?
C51 C50 C49 121.6(2) . . ?
C52 C53 C54 120.0(2) . . ?
C44 C43 C48 117.7(2) . . ?
C44 C43 Si3 121.38(16) . . ?
C48 C43 Si3 120.67(16) . . ?
C7 C12 C13 110.69(16) . . ?
C33 C32 C31 121.5(2) . . ?
C31 C36 C35 120.8(2) . . ?
C53 C54 C49 121.86(19) . . ?
C22 C21 C20 120.01(19) . . ?
C45 C44 C43 121.4(2) . . ?
C40 C39 C38 120.2(2) . . ?
C27 C26 C25 121.9(2) . . ?
C34 C33 C32 119.9(2) . . ?
C21 C22 C23 119.9(2) . . ?
C47 C48 C43 120.9(2) . . ?
C28 C27 C26 119.9(2) . . ?
C39 C40 C41 119.9(2) . . ?
C34 C35 C36 120.0(2) . . ?
C29 C28 C27 119.9(2) . . ?
C41 C42 C37 121.2(2) . . ?
C52 C51 C50 120.1(2) . . ?
C25 C30 C29 121.1(2) . . ?
C40 C41 C42 120.1(2) . . ?
C46 C45 C44 119.8(2) . . ?
C46 C47 C48 119.9(3) . . ?
C33 C34 C35 120.2(2) . . ?
C28 C29 C30 120.4(2) . . ?
C45 C46 C47 120.3(2) . . ?
C57 C57 C56 114.7(3) 2_667 . ?
C57 C56 C55 112.5(3) . . ?

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
C5 C4 C9 C8 -3.8(3) . . . . ?
C16 C4 C9 C8 175.43(16) . . . . ?
C5 C4 C9 C14 179.73(16) . . . . ?
C16 C4 C9 C14 -1.0(3) . . . . ?
C4 C9 C8 C7 2.1(3) . . . . ?
C14 C9 C8 C7 178.52(16) . . . . ?
C4 C9 C8 C18 -176.84(16) . . . . ?
C14 C9 C8 C18 -0.4(3) . . . . ?
C9 C4 C5 C6 3.1(3) . . . . ?
C16 C4 C5 C6 -176.18(16) . . . . ?
C9 C4 C5 C10 179.48(16) . . . . ?
C16 C4 C5 C10 0.2(2) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C10 C5 C6 C7 -176.93(16) . . . . ?
C4 C5 C6 C17 -179.41(16) . . . . ?
C10 C5 C6 C17 4.2(3) . . . . ?
C43 Si3 C49 C54 -122.45(16) . . . . ?
C18 Si3 C49 C54 -0.47(18) . . . . ?
C43 Si3 C49 C50 58.11(18) . . . . ?
C18 Si3 C49 C50 -179.91(15) . . . . ?
C25 Si1 C19 C24 10.16(19) . . . . ?
C16 Si1 C19 C24 -111.44(17) . . . . ?
C25 Si1 C19 C20 -171.67(16) . . . . ?
C16 Si1 C19 C20 66.73(18) . . . . ?
C9 C4 C16 Si1 94.35(18) . . . . ?
C5 C4 C16 Si1 -86.37(18) . . . . ?
C19 Si1 C16 C4 -55.02(16) . . . . ?
C25 Si1 C16 C4 -177.22(13) . . . . ?
C6 C5 C10 C11 86.6(2) . . . . ?
C4 C5 C10 C11 -89.7(2) . . . . ?
C9 C8 C7 C6 0.4(3) . . . . ?
C18 C8 C7 C6 179.32(16) . . . . ?
C9 C8 C7 C12 -173.44(16) . . . . ?
C18 C8 C7 C12 5.5(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C17 C6 C7 C8 177.67(16) . . . . ?
C5 C6 C7 C12 172.71(17) . . . . ?
C17 C6 C7 C12 -8.5(3) . . . . ?
C19 Si1 C25 C30 64.1(2) . . . . ?
C16 Si1 C25 C30 -173.05(19) . . . . ?
C19 Si1 C25 C26 -113.74(18) . . . . ?
C16 Si1 C25 C26 9.1(2) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
Si1 C19 C20 C21 -178.81(16) . . . . ?
C7 C8 C18 Si3 89.53(19) . . . . ?
C9 C8 C18 Si3 -91.54(18) . . . . ?
C43 Si3 C18 C8 -67.02(15) . . . . ?
C49 Si3 C18 C8 172.42(13) . . . . ?
C31 Si2 C37 C42 93.2(2) . . . . ?
C17 Si2 C37 C42 -143.89(19) . . . . ?
C31 Si2 C37 C38 -88.66(18) . . . . ?
C17 Si2 C37 C38 34.2(2) . . . . ?
C5 C6 C17 Si2 97.47(18) . . . . ?
C7 C6 C17 Si2 -81.36(19) . . . . ?
C37 Si2 C17 C6 171.22(13) . . . . ?
C31 Si2 C17 C6 -64.98(16) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
Si1 C19 C24 C23 178.65(17) . . . . ?
C4 C9 C14 C15 89.1(2) . . . . ?
C8 C9 C14 C15 -87.3(2) . . . . ?
C19 C24 C23 C22 0.0(3) . . . . ?
C37 Si2 C31 C36 15.5(2) . . . . ?
C17 Si2 C31 C36 -107.63(17) . . . . ?
C37 Si2 C31 C32 -164.76(15) . . . . ?
C17 Si2 C31 C32 72.07(18) . . . . ?
C42 C37 C38 C39 -0.3(3) . . . . ?
Si2 C37 C38 C39 -178.50(16) . . . . ?
C54 C49 C50 C51 -2.0(3) . . . . ?
Si3 C49 C50 C51 177.48(16) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C49 Si3 C43 C44 -149.16(16) . . . . ?
C18 Si3 C43 C44 90.69(18) . . . . ?
C49 Si3 C43 C48 36.4(2) . . . . ?
C18 Si3 C43 C48 -83.78(19) . . . . ?
C8 C7 C12 C13 87.7(2) . . . . ?
C6 C7 C12 C13 -86.2(2) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
Si2 C31 C32 C33 -179.50(16) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
Si2 C31 C36 C35 -179.58(16) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C50 C49 C54 C53 1.3(3) . . . . ?
Si3 C49 C54 C53 -178.20(16) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C48 C43 C44 C45 0.2(3) . . . . ?
Si3 C43 C44 C45 -174.41(17) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
Si1 C25 C26 C27 176.21(18) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?
C44 C43 C48 C47 -1.8(4) . . . . ?
Si3 C43 C48 C47 172.9(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C31 C36 C35 C34 -0.9(3) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C38 C37 C42 C41 0.8(4) . . . . ?
Si2 C37 C42 C41 179.0(2) . . . . ?
C53 C52 C51 C50 0.1(3) . . . . ?
C49 C50 C51 C52 1.3(3) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
Si1 C25 C30 C29 -176.9(2) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C37 C42 C41 C40 -0.9(4) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C48 C47 C46 1.7(4) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C36 C35 C34 C33 0.1(3) . . . . ?
C27 C28 C29 C30 -2.6(5) . . . . ?
C25 C30 C29 C28 1.0(5) . . . . ?
C44 C45 C46 C47 -1.6(4) . . . . ?
C48 C47 C46 C45 0.0(5) . . . . ?
C57 C57 C56 C55 -63.2(5) 2_667 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_Et3C6(CH2SiMe2OH)3_3a
_database_code_depnum_ccdc_archive 'CCDC 1405760'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_vrf_PLAT113_Et3C6(CH2SiMe2OH)3_3a 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group. Pa-3
RESPONSE: Upon completion of the refinement, PLATON (Spek,1991) and
IUCR's CheckCIF were used to verify the correctness of the structure
and a new space group, Pa-3, was suggested by both programs.
Refinement in this space group was proved impossible.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
tris(dimethylhydroxysilylmethyl)triethylbenzene
_chemical_melting_point          459
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H42 O3 Si3'
_chemical_formula_weight         426.82

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           Cubic
_symmetry_space_group_name_H-M   'P 213'

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

_cell_length_a                   17.538(3)
_cell_length_b                   17.538(3)
_cell_length_c                   17.538(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5394.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14197
_cell_measurement_theta_min      3.8535
_cell_measurement_theta_max      27.4623

_exptl_crystal_description       granule
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43825
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4127
_reflns_number_gt                3938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0558P)²+2.1771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_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   0.8(3)
_refine_ls_number_reflns         4127
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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
Si2 Si 0.61945(5) 0.34442(5) 0.39729(5) 0.0240(2) Uani 1 1 d . . .
Si1 Si 0.39723(5) 0.11928(5) 0.65588(5) 0.0255(2) Uani 1 1 d . . .
O3 O 0.32535(11) 0.18044(12) 0.64979(16) 0.0307(5) Uani 1 1 d . . .
O4 O 0.67932(12) 0.35297(16) 0.32570(13) 0.0327(5) Uani 1 1 d . . .
C13 C 0.53187(19) 0.44936(18) 0.55809(18) 0.0240(6) Uani 1 1 d . . .
C14 C 0.55113(19) 0.38141(19) 0.60500(18) 0.0316(7) Uani 1 1 d . . .
H14A H 0.5731 0.3430 0.5718 0.038 Uiso 1 1 calc R . .
H14B H 0.5042 0.3606 0.6257 0.038 Uiso 1 1 calc R . .
C7 C 0.60667(16) 0.05102(18) 0.62170(16) 0.0238(6) Uani 1 1 d . . .
H7A H 0.5743 0.0736 0.6604 0.029 Uiso 1 1 calc R . .
H7B H 0.6279 0.0043 0.6424 0.029 Uiso 1 1 calc R . .
C12 C 0.5777(2) 0.46920(17) 0.49491(16) 0.0213(7) Uani 1 1 d . . .
C17 C 0.52272(16) 0.3612(2) 0.35357(19) 0.0285(7) Uani 1 1 d . . .
H17A H 0.5231 0.4084 0.3260 0.043 Uiso 1 1 calc R . .
H17B H 0.4850 0.3634 0.3931 0.043 Uiso 1 1 calc R . .
H17C H 0.5108 0.3202 0.3193 0.043 Uiso 1 1 calc R . .
C5 C 0.49450(18) 0.0763(2) 0.53178(19) 0.0259(7) Uani 1 1 d . . .
C8 C 0.67122(18) 0.10596(19) 0.6028(2) 0.0371(8) Uani 1 1 d . . .
H8A H 0.7046 0.0829 0.5660 0.056 Uiso 1 1 calc R . .
H8B H 0.6994 0.1174 0.6483 0.056 Uiso 1 1 calc R . .
H8C H 0.6504 0.1522 0.5821 0.056 Uiso 1 1 calc R . .
C6 C 0.55809(19) 0.03193(19) 0.55067(17) 0.0226(6) Uani 1 1 d . . .
C9 C 0.47076(17) 0.14343(18) 0.5830(2) 0.0338(8) Uani 1 1 d . . .
H9A H 0.4513 0.1841 0.5510 0.041 Uiso 1 1 calc R . .
H9B H 0.5157 0.1627 0.6089 0.041 Uiso 1 1 calc R . .
C16 C 0.64447(15) 0.41948(15) 0.47245(17) 0.0195(6) Uani 1 1 d . . .
H16A H 0.6637 0.3939 0.5176 0.023 Uiso 1 1 calc R . .
H16B H 0.6849 0.4517 0.4528 0.023 Uiso 1 1 calc R . .
C15 C 0.60695(19) 0.3958(2) 0.6716(2) 0.0391(8) Uani 1 1 d . . .
H15A H 0.6563 0.4087 0.6517 0.059 Uiso 1 1 calc R . .
H15B H 0.6109 0.3506 0.7022 0.059 Uiso 1 1 calc R . .
H15C H 0.5884 0.4371 0.7024 0.059 Uiso 1 1 calc R . .
C11 C 0.4392(2) 0.1261(2) 0.75355(19) 0.0443(9) Uani 1 1 d . . .
H11A H 0.4648 0.1742 0.7591 0.066 Uiso 1 1 calc R . .
H11B H 0.4751 0.0854 0.7609 0.066 Uiso 1 1 calc R . .
H11C H 0.3993 0.1222 0.7909 0.066 Uiso 1 1 calc R . .
C10 C 0.35476(19) 0.02530(18) 0.6410(2) 0.0329(8) Uani 1 1 d . . .
H10A H 0.3128 0.0186 0.6754 0.049 Uiso 1 1 calc R . .
H10B H 0.3923 -0.0134 0.6503 0.049 Uiso 1 1 calc R . .
H10C H 0.3369 0.0213 0.5894 0.049 Uiso 1 1 calc R . .
C18 C 0.6248(2) 0.24786(17) 0.43918(18) 0.0364(8) Uani 1 1 d . . .
H18A H 0.6116 0.2107 0.4012 0.055 Uiso 1 1 calc R . .
H18B H 0.5899 0.2442 0.4812 0.055 Uiso 1 1 calc R . .
H18C H 0.6757 0.2385 0.4569 0.055 Uiso 1 1 calc R . .
H3 H 0.3374 0.2297 0.6496 0.055 Uiso 1 1 d . . .
H4 H 0.7270 0.3498 0.3444 0.055 Uiso 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
Si2 O4 1.644(3) . ?
Si2 C18 1.848(3) . ?
Si2 C17 1.885(3) . ?
Si2 C16 1.914(3) . ?
Si1 O3 1.659(2) . ?
Si1 C10 1.828(3) . ?
Si1 C9 1.864(4) . ?
Si1 C11 1.868(4) . ?
C13 C12 1.401(4) 6 ?
C13 C12 1.412(4) . ?
C13 C14 1.487(5) . ?
C14 C15 1.545(4) . ?
C7 C8 1.523(4) . ?
C7 C6 1.546(4) . ?
C12 C13 1.401(4) 5 ?
C12 C16 1.512(4) . ?
C5 C6 1.399(4) . ?
C5 C6 1.406(4) 11_645 ?
C5 C9 1.539(4) . ?
C6 C5 1.406(4) 12_556 ?

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
O4 Si2 C18 110.78(16) . . ?
O4 Si2 C17 104.48(13) . . ?
C18 Si2 C17 110.49(17) . . ?
O4 Si2 C16 108.48(14) . . ?
C18 Si2 C16 110.17(14) . . ?
C17 Si2 C16 112.30(13) . . ?
O3 Si1 C10 105.32(13) . . ?
O3 Si1 C9 109.56(15) . . ?
C10 Si1 C9 112.88(15) . . ?
O3 Si1 C11 108.48(17) . . ?
C10 Si1 C11 110.46(17) . . ?
C9 Si1 C11 109.96(16) . . ?
C12 C13 C12 119.9(3) 6 . ?
C12 C13 C14 119.9(3) 6 . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C15 115.6(3) . . ?
C8 C7 C6 111.8(2) . . ?
C13 C12 C13 120.0(3) 5 . ?
C13 C12 C16 119.6(3) 5 . ?
C13 C12 C16 120.2(3) . . ?
C6 C5 C6 120.7(3) . 11_645 ?
C6 C5 C9 120.2(3) . . ?
C6 C5 C9 119.0(3) 11_645 . ?
C5 C6 C5 119.3(3) . 12_556 ?
C5 C6 C7 120.6(3) . . ?
C5 C6 C7 120.1(3) 12_556 . ?
C5 C9 Si1 114.4(2) . . ?
C12 C16 Si2 113.48(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C13 C14 C15 -90.2(4) 6 . . . ?
C12 C13 C14 C15 88.2(4) . . . . ?
C12 C13 C12 C13 -3.6(6) 6 . . 5 ?
C14 C13 C12 C13 178.01(19) . . . 5 ?
C12 C13 C12 C16 -178.78(18) 6 . . . ?
C14 C13 C12 C16 2.8(4) . . . . ?
C6 C5 C6 C5 -0.5(6) 11_645 . . 12_556 ?
C9 C5 C6 C5 176.41(19) . . . 12_556 ?
C6 C5 C6 C7 -178.7(2) 11_645 . . . ?
C9 C5 C6 C7 -1.8(5) . . . . ?
C8 C7 C6 C5 -90.0(3) . . . . ?
C8 C7 C6 C5 91.8(3) . . . 12_556 ?
C6 C5 C9 Si1 -94.0(3) . . . . ?
C6 C5 C9 Si1 83.0(4) 11_645 . . . ?
O3 Si1 C9 C5 -127.7(2) . . . . ?
C10 Si1 C9 C5 -10.7(3) . . . . ?
C11 Si1 C9 C5 113.2(3) . . . . ?
C13 C12 C16 Si2 -82.4(3) 5 . . . ?
C13 C12 C16 Si2 92.9(3) . . . . ?
O4 Si2 C16 C12 126.3(2) . . . . ?
C18 Si2 C16 C12 -112.3(3) . . . . ?
C17 Si2 C16 C12 11.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_Et3C6(CH2SiPh2OH)3_H2O_3c
_database_code_depnum_ccdc_archive 'CCDC 1405761'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
tris(diphenylhydroxysilylmethyl)triethylbenzene
_chemical_melting_point          377
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H56 O4 Si3'
_chemical_formula_weight         817.23

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 c a n'

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

_cell_length_a                   19.2489(17)
_cell_length_b                   19.7912(18)
_cell_length_c                   23.545(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8969.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    22317
_cell_measurement_theta_min      3.0879
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70063
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10228
_reflns_number_gt                8855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0515P)²+4.0345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10228
_refine_ls_number_parameters     534
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.119
_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
C8 C 0.26473(9) -0.08951(8) 0.07623(7) 0.0197(3) Uani 1 1 d . . .
C9 C 0.28982(9) -0.14281(8) 0.11009(7) 0.0210(3) Uani 1 1 d . . .
C10 C 0.24265(9) -0.18325(8) 0.14065(7) 0.0201(3) Uani 1 1 d . . .
C11 C 0.17107(9) -0.16978(8) 0.13881(7) 0.0205(3) Uani 1 1 d . . .
C12 C 0.14570(9) -0.11887(8) 0.10224(7) 0.0195(3) Uani 1 1 d . . .
C13 C 0.19246(9) -0.07898(8) 0.07091(7) 0.0197(3) Uani 1 1 d . . .
C14 C 0.36709(9) -0.15873(9) 0.11161(8) 0.0251(4) Uani 1 1 d . . .
H14A H 0.3787 -0.1783 0.1482 0.030 Uiso 1 1 calc R . .
H14B H 0.3932 -0.1171 0.1076 0.030 Uiso 1 1 calc R . .
C15 C 0.38851(11) -0.20775(10) 0.06447(9) 0.0345(5) Uani 1 1 d . . .
H15A H 0.3631 -0.2492 0.0685 0.052 Uiso 1 1 calc R . .
H15B H 0.4374 -0.2168 0.0672 0.052 Uiso 1 1 calc R . .
H15C H 0.3785 -0.1880 0.0281 0.052 Uiso 1 1 calc R . .
C16 C 0.12117(10) -0.20961(9) 0.17607(8) 0.0251(4) Uani 1 1 d . . .
H16A H 0.0829 -0.1804 0.1867 0.030 Uiso 1 1 calc R . .
H16B H 0.1452 -0.2225 0.2107 0.030 Uiso 1 1 calc R . .
C17 C 0.09168(11) -0.27332(10) 0.14824(9) 0.0337(5) Uani 1 1 d . . .
H17A H 0.0667 -0.2611 0.1145 0.051 Uiso 1 1 calc R . .
H17B H 0.0608 -0.2955 0.1743 0.051 Uiso 1 1 calc R . .
H17C H 0.1291 -0.3033 0.1385 0.051 Uiso 1 1 calc R . .
C18 C 0.16573(9) -0.02792(9) 0.02826(7) 0.0237(4) Uani 1 1 d . . .
H18A H 0.1948 0.0121 0.0294 0.028 Uiso 1 1 calc R . .
H18B H 0.1189 -0.0146 0.0386 0.028 Uiso 1 1 calc R . .
C19 C 0.16542(10) -0.05634(11) -0.03195(8) 0.0314(4) Uani 1 1 d . . .
H19A H 0.2122 -0.0664 -0.0434 0.047 Uiso 1 1 calc R . .
H19B H 0.1458 -0.0236 -0.0574 0.047 Uiso 1 1 calc R . .
H19C H 0.1381 -0.0969 -0.0329 0.047 Uiso 1 1 calc R . .
C20 C 0.31487(9) -0.04130(8) 0.04666(7) 0.0222(4) Uani 1 1 d . . .
H20A H 0.2922 -0.0232 0.0132 0.027 Uiso 1 1 calc R . .
H20B H 0.3550 -0.0669 0.0340 0.027 Uiso 1 1 calc R . .
C21 C 0.26938(10) -0.24170(9) 0.17683(8) 0.0244(4) Uani 1 1 d . . .
H21A H 0.3111 -0.2591 0.1589 0.029 Uiso 1 1 calc R . .
H21B H 0.2349 -0.2774 0.1757 0.029 Uiso 1 1 calc R . .
C22 C 0.06751(9) -0.10685(9) 0.09770(7) 0.0222(4) Uani 1 1 d . . .
H22A H 0.0436 -0.1485 0.1072 0.027 Uiso 1 1 calc R . .
H22B H 0.0564 -0.0960 0.0586 0.027 Uiso 1 1 calc R . .
C23 C 0.34884(10) 0.11325(9) 0.05121(8) 0.0261(4) Uani 1 1 d . . .
C24 C 0.29873(12) 0.13105(11) 0.01124(10) 0.0404(5) Uani 1 1 d . . .
H24 H 0.2646 0.0999 0.0014 0.048 Uiso 1 1 calc R . .
C25 C 0.29864(14) 0.19439(12) -0.01429(11) 0.0501(6) Uani 1 1 d . . .
H25 H 0.2650 0.2049 -0.0412 0.060 Uiso 1 1 calc R . .
C26 C 0.34801(15) 0.24139(11) 0.00000(10) 0.0498(6) Uani 1 1 d . . .
H26 H 0.3475 0.2839 -0.0169 0.060 Uiso 1 1 calc R . .
C27 C 0.39807(16) 0.22565(12) 0.03925(10) 0.0530(7) Uani 1 1 d . . .
H27 H 0.4316 0.2575 0.0490 0.064 Uiso 1 1 calc R . .
C28 C 0.39875(13) 0.16200(11) 0.06449(9) 0.0400(5) Uani 1 1 d . . .
H28 H 0.4332 0.1517 0.0908 0.048 Uiso 1 1 calc R . .
C29 C 0.43634(10) 0.01086(9) 0.11661(8) 0.0256(4) Uani 1 1 d . . .
C30 C 0.49117(11) 0.01167(11) 0.07794(10) 0.0389(5) Uani 1 1 d . . .
H30 H 0.4844 0.0303 0.0421 0.047 Uiso 1 1 calc R . .
C31 C 0.55573(12) -0.01481(13) 0.09185(12) 0.0515(6) Uani 1 1 d . . .
H31 H 0.5915 -0.0144 0.0653 0.062 Uiso 1 1 calc R . .
C32 C 0.56683(12) -0.04163(11) 0.14494(13) 0.0523(7) Uani 1 1 d . . .
H32 H 0.6098 -0.0601 0.1542 0.063 Uiso 1 1 calc R . .
C33 C 0.51413(13) -0.04105(11) 0.18436(11) 0.0461(6) Uani 1 1 d . . .
H33 H 0.5220 -0.0580 0.2206 0.055 Uiso 1 1 calc R . .
C34 C 0.44931(11) -0.01531(10) 0.17033(9) 0.0336(4) Uani 1 1 d . . .
H34 H 0.4140 -0.0156 0.1973 0.040 Uiso 1 1 calc R . .
C35 C 0.38501(9) -0.23138(9) 0.26956(8) 0.0245(4) Uani 1 1 d . . .
C36 C 0.42480(10) -0.17496(10) 0.28331(8) 0.0308(4) Uani 1 1 d . . .
H36 H 0.4044 -0.1324 0.2820 0.037 Uiso 1 1 calc R . .
C37 C 0.49411(11) -0.18063(11) 0.29897(9) 0.0362(5) Uani 1 1 d . . .
H37 H 0.5196 -0.1421 0.3079 0.043 Uiso 1 1 calc R . .
C38 C 0.52508(11) -0.24321(12) 0.30128(9) 0.0402(5) Uani 1 1 d . . .
H38 H 0.5711 -0.2473 0.3128 0.048 Uiso 1 1 calc R . .
C39 C 0.48768(12) -0.29969(12) 0.28655(12) 0.0525(7) Uani 1 1 d . . .
H39 H 0.5089 -0.3419 0.2869 0.063 Uiso 1 1 calc R . .
C40 C 0.41851(11) -0.29390(11) 0.27111(11) 0.0452(6) Uani 1 1 d . . .
H40 H 0.3938 -0.3326 0.2615 0.054 Uiso 1 1 calc R . .
C41 C 0.24457(9) -0.28650(9) 0.30104(8) 0.0254(4) Uani 1 1 d . . .
C42 C 0.25362(11) -0.28033(10) 0.35984(8) 0.0330(4) Uani 1 1 d . . .
H42 H 0.2832 -0.2471 0.3738 0.040 Uiso 1 1 calc R . .
C43 C 0.21963(12) -0.32245(11) 0.39769(9) 0.0400(5) Uani 1 1 d . . .
H43 H 0.2257 -0.3167 0.4366 0.048 Uiso 1 1 calc R . .
C44 C 0.17669(11) -0.37302(11) 0.37761(10) 0.0413(5) Uani 1 1 d . . .
H44 H 0.1536 -0.4011 0.4030 0.050 Uiso 1 1 calc R . .
C45 C 0.16815(11) -0.38178(11) 0.32003(10) 0.0401(5) Uani 1 1 d . . .
H45 H 0.1401 -0.4165 0.3065 0.048 Uiso 1 1 calc R . .
C46 C 0.20140(10) -0.33869(10) 0.28216(9) 0.0318(4) Uani 1 1 d . . .
H46 H 0.1948 -0.3447 0.2434 0.038 Uiso 1 1 calc R . .
C47 C -0.06379(10) -0.04052(10) 0.14998(8) 0.0290(4) Uani 1 1 d U . .
C48 C -0.10440(12) -0.09224(11) 0.12811(13) 0.0555(7) Uani 1 1 d U . .
H48 H -0.0831 -0.1291 0.1108 0.067 Uiso 1 1 calc R . .
C49 C -0.17699(13) -0.08984(14) 0.13163(16) 0.0761(10) Uani 1 1 d U . .
H49 H -0.2037 -0.1246 0.1164 0.091 Uiso 1 1 calc R . .
C50 C -0.20880(12) -0.03543(16) 0.15786(12) 0.0625(8) Uani 1 1 d U . .
H50 H -0.2569 -0.0342 0.1610 0.075 Uiso 1 1 calc R . .
C51 C -0.16987(12) 0.01645(18) 0.17909(10) 0.0629(8) Uani 1 1 d U . .
H51 H -0.1914 0.0534 0.1960 0.075 Uiso 1 1 calc R . .
C52 C -0.09815(11) 0.01362(15) 0.17523(9) 0.0478(6) Uani 1 1 d U . .
H52 H -0.0721 0.0491 0.1900 0.057 Uiso 1 1 calc R . .
C53 C 0.05769(9) 0.04796(9) 0.11729(7) 0.0210(3) Uani 1 1 d . . .
C54 C 0.02334(9) 0.07647(9) 0.07049(8) 0.0259(4) Uani 1 1 d . . .
H54 H -0.0153 0.0547 0.0554 0.031 Uiso 1 1 calc R . .
C55 C 0.04590(11) 0.13631(10) 0.04635(8) 0.0314(4) Uani 1 1 d . . .
H55 H 0.0228 0.1542 0.0151 0.038 Uiso 1 1 calc R . .
C56 C 0.10289(11) 0.16953(10) 0.06873(9) 0.0338(4) Uani 1 1 d . . .
H56 H 0.1182 0.2097 0.0525 0.041 Uiso 1 1 calc R . .
C57 C 0.13701(10) 0.14304(9) 0.11522(8) 0.0303(4) Uani 1 1 d . . .
H57 H 0.1752 0.1655 0.1304 0.036 Uiso 1 1 calc R . .
C58 C 0.11454(9) 0.08314(9) 0.13919(8) 0.0248(4) Uani 1 1 d . . .
H58 H 0.1378 0.0659 0.1706 0.030 Uiso 1 1 calc R . .
O4 O 0.29396(7) 0.03885(6) 0.14651(5) 0.0273(3) Uani 1 1 d . . .
O5 O 0.26745(7) -0.14753(6) 0.27332(5) 0.0271(3) Uani 1 1 d . . .
O6 O 0.06844(7) -0.04785(6) 0.20797(5) 0.0249(3) Uani 1 1 d . . .
O7 O 0.21236(8) -0.04821(6) 0.21239(6) 0.0288(3) Uani 1 1 d . . .
Si1 Si 0.34643(3) 0.03205(2) 0.09175(2) 0.02070(12) Uani 1 1 d . . .
Si2 Si 0.29033(3) -0.22414(2) 0.25402(2) 0.02131(12) Uani 1 1 d . . .
Si3 Si 0.03311(2) -0.03743(2) 0.14469(2) 0.02023(12) Uani 1 1 d . . .
H4 H 0.2908 0.0755 0.1670 0.091(11) Uiso 1 1 d . . .
H5 H 0.2498 -0.1209 0.2480 0.063(8) Uiso 1 1 d . . .
H7A H 0.2353 -0.0334 0.1842 0.057(8) Uiso 1 1 d . . .
H6A H 0.1137 -0.0518 0.2093 0.068(19) Uiso 0.53(4) 1 d P A -1
H7B H 0.2147 -0.0199 0.2393 0.045(17) Uiso 0.53(4) 1 d P A -1
H6B H 0.0618 -0.0167 0.2347 0.06(2) Uiso 0.47(4) 1 d P A -2
H7C H 0.1720 -0.0598 0.2017 0.07(2) Uiso 0.47(4) 1 d P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 C9 1.408(2) . ?
C8 C13 1.412(2) . ?
C8 C20 1.525(2) . ?
C9 C10 1.408(2) . ?
C9 C14 1.521(2) . ?
C10 C11 1.404(2) . ?
C10 C21 1.526(2) . ?
C11 C12 1.412(2) . ?
C11 C16 1.521(2) . ?
C12 C13 1.406(2) . ?
C12 C22 1.527(2) . ?
C13 C18 1.515(2) . ?
C14 C15 1.531(3) . ?
C16 C17 1.530(3) . ?
C18 C19 1.525(3) . ?
C20 Si1 1.8981(18) . ?
C21 Si2 1.8937(18) . ?
C22 Si3 1.8840(18) . ?
C23 C24 1.393(3) . ?
C23 C28 1.397(3) . ?
C23 Si1 1.8698(19) . ?
C24 C25 1.390(3) . ?
C25 C26 1.372(4) . ?
C26 C27 1.371(4) . ?
C27 C28 1.393(3) . ?
C29 C34 1.389(3) . ?
C29 C30 1.394(3) . ?
C29 Si1 1.8745(19) . ?
C30 C31 1.388(3) . ?
C31 C32 1.375(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.388(3) . ?
C35 C36 1.392(3) . ?
C35 C40 1.396(3) . ?
C35 Si2 1.8643(19) . ?
C36 C37 1.389(3) . ?
C37 C38 1.376(3) . ?
C38 C39 1.374(3) . ?
C39 C40 1.385(3) . ?
C41 C46 1.398(3) . ?
C41 C42 1.401(3) . ?
C41 Si2 1.8775(19) . ?
C42 C43 1.385(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.390(3) . ?
C47 C48 1.387(3) . ?
C47 C52 1.393(3) . ?
C47 Si3 1.8704(19) . ?
C48 C49 1.400(3) . ?
C49 C50 1.384(5) . ?
C50 C51 1.366(4) . ?
C51 C52 1.385(3) . ?
C53 C58 1.396(2) . ?
C53 C54 1.404(2) . ?
C53 Si3 1.8696(18) . ?
C54 C55 1.383(3) . ?
C55 C56 1.383(3) . ?
C56 C57 1.380(3) . ?
C57 C58 1.382(3) . ?
O4 Si1 1.6433(13) . ?
O5 Si2 1.6428(13) . ?
O6 Si3 1.6508(13) . ?

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
C9 C8 C13 119.91(15) . . ?
C9 C8 C20 120.68(15) . . ?
C13 C8 C20 119.38(15) . . ?
C8 C9 C10 119.61(16) . . ?
C8 C9 C14 120.26(16) . . ?
C10 C9 C14 120.07(15) . . ?
C11 C10 C9 120.61(15) . . ?
C11 C10 C21 119.48(15) . . ?
C9 C10 C21 119.91(15) . . ?
C10 C11 C12 119.58(16) . . ?
C10 C11 C16 120.23(15) . . ?
C12 C11 C16 120.19(16) . . ?
C13 C12 C11 119.92(15) . . ?
C13 C12 C22 120.44(15) . . ?
C11 C12 C22 119.64(15) . . ?
C12 C13 C8 120.08(15) . . ?
C12 C13 C18 120.32(15) . . ?
C8 C13 C18 119.46(15) . . ?
C9 C14 C15 112.19(15) . . ?
C11 C16 C17 114.48(15) . . ?
C13 C18 C19 111.80(14) . . ?
C8 C20 Si1 115.19(12) . . ?
C10 C21 Si2 117.93(12) . . ?
C12 C22 Si3 114.76(11) . . ?
C24 C23 C28 116.92(18) . . ?
C24 C23 Si1 123.03(15) . . ?
C28 C23 Si1 119.76(15) . . ?
C25 C24 C23 121.4(2) . . ?
C26 C25 C24 120.3(2) . . ?
C27 C26 C25 119.9(2) . . ?
C26 C27 C28 120.0(2) . . ?
C27 C28 C23 121.5(2) . . ?
C34 C29 C30 117.56(19) . . ?
C34 C29 Si1 122.25(15) . . ?
C30 C29 Si1 119.51(15) . . ?
C31 C30 C29 121.3(2) . . ?
C32 C31 C30 120.0(2) . . ?
C31 C32 C33 119.7(2) . . ?
C32 C33 C34 120.4(2) . . ?
C33 C34 C29 121.0(2) . . ?
C36 C35 C40 116.79(18) . . ?
C36 C35 Si2 121.45(14) . . ?
C40 C35 Si2 121.66(15) . . ?
C37 C36 C35 121.69(19) . . ?
C38 C37 C36 120.0(2) . . ?
C39 C38 C37 119.69(19) . . ?
C38 C39 C40 120.2(2) . . ?
C39 C40 C35 121.6(2) . . ?
C46 C41 C42 116.90(18) . . ?
C46 C41 Si2 125.25(15) . . ?
C42 C41 Si2 117.85(15) . . ?
C43 C42 C41 121.7(2) . . ?
C44 C43 C42 119.9(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C46 120.0(2) . . ?
C45 C46 C41 121.5(2) . . ?
C48 C47 C52 117.3(2) . . ?
C48 C47 Si3 124.16(17) . . ?
C52 C47 Si3 118.49(16) . . ?
C47 C48 C49 121.0(3) . . ?
C50 C49 C48 119.6(3) . . ?
C51 C50 C49 120.4(2) . . ?
C50 C51 C52 119.5(3) . . ?
C51 C52 C47 122.2(3) . . ?
C58 C53 C54 117.30(16) . . ?
C58 C53 Si3 121.46(13) . . ?
C54 C53 Si3 121.00(13) . . ?
C55 C54 C53 121.26(17) . . ?
C56 C55 C54 119.96(18) . . ?
C57 C56 C55 119.93(18) . . ?
C56 C57 C58 120.05(18) . . ?
C57 C58 C53 121.49(17) . . ?
O4 Si1 C23 110.21(8) . . ?
O4 Si1 C29 109.92(8) . . ?
C23 Si1 C29 109.19(8) . . ?
O4 Si1 C20 107.75(7) . . ?
C23 Si1 C20 112.32(8) . . ?
C29 Si1 C20 107.40(8) . . ?
O5 Si2 C35 106.19(8) . . ?
O5 Si2 C41 108.53(8) . . ?
C35 Si2 C41 107.01(8) . . ?
O5 Si2 C21 112.19(7) . . ?
C35 Si2 C21 112.48(8) . . ?
C41 Si2 C21 110.20(8) . . ?
O6 Si3 C53 108.67(7) . . ?
O6 Si3 C47 110.28(8) . . ?
C53 Si3 C47 107.75(8) . . ?
O6 Si3 C22 107.10(7) . . ?
C53 Si3 C22 111.57(8) . . ?
C47 Si3 C22 111.45(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C8 C9 C10 -3.1(2) . . . . ?
C20 C8 C9 C10 174.85(15) . . . . ?
C13 C8 C9 C14 174.14(15) . . . . ?
C20 C8 C9 C14 -7.9(2) . . . . ?
C8 C9 C10 C11 -1.7(2) . . . . ?
C14 C9 C10 C11 -178.90(15) . . . . ?
C8 C9 C10 C21 179.20(15) . . . . ?
C14 C9 C10 C21 2.0(2) . . . . ?
C9 C10 C11 C12 5.4(2) . . . . ?
C21 C10 C11 C12 -175.48(15) . . . . ?
C9 C10 C11 C16 -174.45(15) . . . . ?
C21 C10 C11 C16 4.7(2) . . . . ?
C10 C11 C12 C13 -4.4(2) . . . . ?
C16 C11 C12 C13 175.49(15) . . . . ?
C10 C11 C12 C22 176.57(15) . . . . ?
C16 C11 C12 C22 -3.6(2) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C22 C12 C13 C8 178.70(15) . . . . ?
C11 C12 C13 C18 175.34(15) . . . . ?
C22 C12 C13 C18 -5.6(2) . . . . ?
C9 C8 C13 C12 4.1(2) . . . . ?
C20 C8 C13 C12 -173.86(15) . . . . ?
C9 C8 C13 C18 -171.64(15) . . . . ?
C20 C8 C13 C18 10.4(2) . . . . ?
C8 C9 C14 C15 -87.6(2) . . . . ?
C10 C9 C14 C15 89.6(2) . . . . ?
C10 C11 C16 C17 -90.9(2) . . . . ?
C12 C11 C16 C17 89.3(2) . . . . ?
C12 C13 C18 C19 -96.48(19) . . . . ?
C8 C13 C18 C19 79.2(2) . . . . ?
C9 C8 C20 Si1 -84.80(17) . . . . ?
C13 C8 C20 Si1 93.14(17) . . . . ?
C11 C10 C21 Si2 -88.00(18) . . . . ?
C9 C10 C21 Si2 91.13(18) . . . . ?
C13 C12 C22 Si3 -83.49(17) . . . . ?
C11 C12 C22 Si3 95.57(16) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
Si1 C23 C24 C25 174.04(19) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
Si1 C23 C28 C27 -173.57(19) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
Si1 C29 C30 C31 -168.61(18) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C31 C32 C33 C34 1.8(3) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C30 C29 C34 C33 -1.4(3) . . . . ?
Si1 C29 C34 C33 169.10(16) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?
Si2 C35 C36 C37 175.21(16) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C39 1.8(3) . . . . ?
C37 C38 C39 C40 -2.0(4) . . . . ?
C38 C39 C40 C35 0.5(4) . . . . ?
C36 C35 C40 C39 1.1(3) . . . . ?
Si2 C35 C40 C39 -175.4(2) . . . . ?
C46 C41 C42 C43 -2.1(3) . . . . ?
Si2 C41 C42 C43 177.40(15) . . . . ?
C41 C42 C43 C44 1.4(3) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C41 0.8(3) . . . . ?
C42 C41 C46 C45 1.0(3) . . . . ?
Si2 C41 C46 C45 -178.47(15) . . . . ?
C52 C47 C48 C49 -0.2(4) . . . . ?
Si3 C47 C48 C49 -177.4(2) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C49 C50 C51 1.5(4) . . . . ?
C49 C50 C51 C52 -1.3(4) . . . . ?
C50 C51 C52 C47 0.4(4) . . . . ?
C48 C47 C52 C51 0.4(4) . . . . ?
Si3 C47 C52 C51 177.7(2) . . . . ?
C58 C53 C54 C55 1.3(3) . . . . ?
Si3 C53 C54 C55 -173.20(14) . . . . ?
C53 C54 C55 C56 -0.7(3) . . . . ?
C54 C55 C56 C57 -0.2(3) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C56 C57 C58 C53 0.3(3) . . . . ?
C54 C53 C58 C57 -1.1(3) . . . . ?
Si3 C53 C58 C57 173.37(14) . . . . ?
C24 C23 Si1 O4 -82.36(18) . . . . ?
C28 C23 Si1 O4 91.33(17) . . . . ?
C24 C23 Si1 C29 156.80(17) . . . . ?
C28 C23 Si1 C29 -29.50(19) . . . . ?
C24 C23 Si1 C20 37.8(2) . . . . ?
C28 C23 Si1 C20 -148.52(16) . . . . ?
C34 C29 Si1 O4 18.26(18) . . . . ?
C30 C29 Si1 O4 -171.40(15) . . . . ?
C34 C29 Si1 C23 139.27(15) . . . . ?
C30 C29 Si1 C23 -50.39(18) . . . . ?
C34 C29 Si1 C20 -98.70(16) . . . . ?
C30 C29 Si1 C20 71.65(17) . . . . ?
C8 C20 Si1 O4 -16.71(15) . . . . ?
C8 C20 Si1 C23 -138.27(13) . . . . ?
C8 C20 Si1 C29 101.66(13) . . . . ?
C36 C35 Si2 O5 -11.64(18) . . . . ?
C40 C35 Si2 O5 164.69(17) . . . . ?
C36 C35 Si2 C41 -127.41(16) . . . . ?
C40 C35 Si2 C41 48.9(2) . . . . ?
C36 C35 Si2 C21 111.44(16) . . . . ?
C40 C35 Si2 C21 -72.24(19) . . . . ?
C46 C41 Si2 O5 123.46(16) . . . . ?
C42 C41 Si2 O5 -55.99(16) . . . . ?
C46 C41 Si2 C35 -122.34(16) . . . . ?
C42 C41 Si2 C35 58.21(16) . . . . ?
C46 C41 Si2 C21 0.25(18) . . . . ?
C42 C41 Si2 C21 -179.21(14) . . . . ?
C10 C21 Si2 O5 6.69(17) . . . . ?
C10 C21 Si2 C35 -112.95(14) . . . . ?
C10 C21 Si2 C41 127.74(14) . . . . ?
C58 C53 Si3 O6 19.64(17) . . . . ?
C54 C53 Si3 O6 -166.04(14) . . . . ?
C58 C53 Si3 C47 139.13(15) . . . . ?
C54 C53 Si3 C47 -46.55(17) . . . . ?
C58 C53 Si3 C22 -98.22(15) . . . . ?
C54 C53 Si3 C22 76.10(16) . . . . ?
C48 C47 Si3 O6 -111.18(19) . . . . ?
C52 C47 Si3 O6 71.71(18) . . . . ?
C48 C47 Si3 C53 130.35(19) . . . . ?
C52 C47 Si3 C53 -46.76(18) . . . . ?
C48 C47 Si3 C22 7.6(2) . . . . ?
C52 C47 Si3 C22 -169.48(16) . . . . ?
C12 C22 Si3 O6 -45.20(14) . . . . ?
C12 C22 Si3 C53 73.60(14) . . . . ?
C12 C22 Si3 C47 -165.89(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.053
