#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/69/2206902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206902
loop_
_publ_author_name
'Spek, Anthony L.'
'Ellis, Dianne D.'
'Hanssen, Rob W. J. M.'
'van Santen, Rutger A.'
'Abbenhuis, Hendricus C. L.'
_publ_section_title
;
 3,3-Dimethyl-1,1,1,5,5,5-hexaphenyltrisiloxane
;
_journal_coeditor_code           CF6456
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3324
_journal_page_last               o3326
_journal_paper_doi               10.1107/S1600536805029405
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H36 O2 Si3'
_chemical_formula_moiety         'C38 H36 O2 Si3'
_chemical_formula_sum            'C38 H36 O2 Si3'
_chemical_formula_weight         608.94
_chemical_name_systematic
;
3,3-dimethyl-1,1,1,5,5,5-hexaphenyltrisiloxane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 124.1246(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   47.7051(5)
_cell_length_b                   7.62700(10)
_cell_length_c                   33.1200(5)
_cell_measurement_reflns_used    11325
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     9975.7(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43681
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0388P)²+6.4055P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                7490
_reflns_number_total             11325
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6456.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206902
_cod_database_fobs_code          2206902
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Si1 0.217570(10) 0.93704(7) 0.08503(2) 0.0288(2) Uani . . 1.000 Si
Si2 0.164040(10) 1.20332(7) 0.08047(2) 0.0262(2) Uani . . 1.000 Si
Si3 0.103380(10) 0.99794(7) 0.07132(2) 0.0265(2) Uani . . 1.000 Si
O1 0.19035(4) 1.05358(19) 0.08788(6) 0.0405(5) Uani . . 1.000 O
O2 0.12822(3) 1.10900(17) 0.06149(5) 0.0314(4) Uani . . 1.000 O
C1 0.18013(7) 1.3050(4) 0.13982(10) 0.0660(11) Uani . . 1.000 C
C2 0.15787(6) 1.3605(3) 0.03434(10) 0.0553(9) Uani . . 1.000 C
C11 0.23818(5) 0.7857(3) 0.13829(7) 0.0313(7) Uani . . 1.000 C
C12 0.24582(6) 0.8474(3) 0.18323(8) 0.0493(9) Uani . . 1.000 C
C13 0.26384(7) 0.7463(4) 0.22483(9) 0.0602(10) Uani . . 1.000 C
C14 0.27468(6) 0.5809(4) 0.22301(9) 0.0524(9) Uani . . 1.000 C
C15 0.26718(6) 0.5164(3) 0.17929(9) 0.0467(9) Uani . . 1.000 C
C16 0.24906(5) 0.6173(3) 0.13742(8) 0.0384(7) Uani . . 1.000 C
C21 0.25160(5) 1.0801(3) 0.09126(7) 0.0292(6) Uani . . 1.000 C
C22 0.28530(6) 1.0600(3) 0.13014(8) 0.0417(8) Uani . . 1.000 C
C23 0.31055(6) 1.1680(4) 0.13585(9) 0.0544(9) Uani . . 1.000 C
C24 0.30251(6) 1.2991(3) 0.10250(10) 0.0510(9) Uani . . 1.000 C
C25 0.26949(6) 1.3217(3) 0.06314(9) 0.0458(9) Uani . . 1.000 C
C26 0.24431(6) 1.2126(3) 0.05773(8) 0.0377(8) Uani . . 1.000 C
C31 0.19521(5) 0.8179(3) 0.02576(7) 0.0305(6) Uani . . 1.000 C
C32 0.21320(6) 0.7361(3) 0.00915(8) 0.0430(8) Uani . . 1.000 C
C33 0.19698(7) 0.6385(3) -0.03342(9) 0.0534(9) Uani . . 1.000 C
C34 0.16230(7) 0.6228(3) -0.06062(9) 0.0512(9) Uani . . 1.000 C
C35 0.14378(6) 0.7028(3) -0.04552(8) 0.0478(8) Uani . . 1.000 C
C36 0.16011(5) 0.7989(3) -0.00266(8) 0.0374(7) Uani . . 1.000 C
C41 0.12807(5) 0.8911(3) 0.13269(7) 0.0295(6) Uani . . 1.000 C
C42 0.11778(6) 0.8993(3) 0.16466(8) 0.0403(8) Uani . . 1.000 C
C43 0.13575(7) 0.8163(3) 0.20936(8) 0.0489(9) Uani . . 1.000 C
C44 0.16432(6) 0.7211(3) 0.22331(8) 0.0471(8) Uani . . 1.000 C
C45 0.17532(6) 0.7106(3) 0.19272(8) 0.0414(7) Uani . . 1.000 C
C46 0.15741(5) 0.7956(3) 0.14791(8) 0.0351(7) Uani . . 1.000 C
C51 0.07199(5) 1.1542(3) 0.06818(7) 0.0276(6) Uani . . 1.000 C
C52 0.03746(5) 1.1471(3) 0.03205(7) 0.0295(6) Uani . . 1.000 C
C53 0.01501(5) 1.2697(3) 0.02989(8) 0.0344(7) Uani . . 1.000 C
C54 0.02687(6) 1.4013(3) 0.06419(8) 0.0369(8) Uani . . 1.000 C
C55 0.06100(6) 1.4117(3) 0.10064(8) 0.0398(8) Uani . . 1.000 C
C56 0.08329(6) 1.2892(3) 0.10257(8) 0.0360(7) Uani . . 1.000 C
C61 0.08224(5) 0.8321(3) 0.02176(7) 0.0268(6) Uani . . 1.000 C
C62 0.08465(5) 0.6517(3) 0.03032(8) 0.0357(7) Uani . . 1.000 C
C63 0.07039(6) 0.5320(3) -0.00781(9) 0.0426(8) Uani . . 1.000 C
C64 0.05357(6) 0.5898(3) -0.05518(9) 0.0431(8) Uani . . 1.000 C
C65 0.05024(6) 0.7674(3) -0.06489(8) 0.0412(8) Uani . . 1.000 C
C66 0.06459(5) 0.8860(3) -0.02699(8) 0.0351(7) Uani . . 1.000 C
Si4 0.057700(10) 0.58038(7) 0.26019(2) 0.0243(2) Uani . . 1.000 Si
Si5 0.00000 0.33836(9) 0.25000 0.0234(2) Uani . . 1.000 Si
O3 0.02398(3) 0.46381(16) 0.24161(5) 0.0276(4) Uani . . 1.000 O
C3 0.02646(6) 0.2052(3) 0.30502(8) 0.0414(8) Uani . . 1.000 C
C71 0.07144(5) 0.6937(2) 0.31855(7) 0.0269(6) Uani . . 1.000 C
C72 0.04964(5) 0.7226(3) 0.33323(7) 0.0306(7) Uani . . 1.000 C
C73 0.06014(6) 0.8095(3) 0.37615(8) 0.0349(7) Uani . . 1.000 C
C74 0.09282(6) 0.8712(3) 0.40567(8) 0.0394(8) Uani . . 1.000 C
C75 0.11484(6) 0.8452(4) 0.39206(9) 0.0573(9) Uani . . 1.000 C
C76 0.10430(6) 0.7576(4) 0.34919(8) 0.0493(9) Uani . . 1.000 C
C81 0.09287(5) 0.4354(2) 0.27077(7) 0.0270(6) Uani . . 1.000 C
C82 0.10700(5) 0.3121(3) 0.30845(8) 0.0381(8) Uani . . 1.000 C
C83 0.13310(6) 0.2034(3) 0.31717(9) 0.0487(8) Uani . . 1.000 C
C84 0.14572(6) 0.2136(3) 0.28883(9) 0.0476(9) Uani . . 1.000 C
C85 0.13223(6) 0.3334(3) 0.25146(9) 0.0449(8) Uani . . 1.000 C
C86 0.10621(5) 0.4431(3) 0.24275(8) 0.0347(7) Uani . . 1.000 C
C91 0.04681(5) 0.7432(2) 0.21130(7) 0.0246(6) Uani . . 1.000 C
C92 0.05670(5) 0.9183(3) 0.22156(8) 0.0341(7) Uani . . 1.000 C
C93 0.04870(6) 1.0362(3) 0.18475(9) 0.0427(8) Uani . . 1.000 C
C94 0.03049(6) 0.9840(3) 0.13689(8) 0.0375(8) Uani . . 1.000 C
C95 0.02036(6) 0.8118(3) 0.12567(8) 0.0370(7) Uani . . 1.000 C
C96 0.02836(5) 0.6925(3) 0.16220(7) 0.0317(7) Uani . . 1.000 C
H1A 0.18190 1.21610 0.16250 0.0990 Uiso calc R 1.000 H
H1B 0.16460 1.39790 0.13590 0.0990 Uiso calc R 1.000 H
H1C 0.20250 1.35540 0.15280 0.0990 Uiso calc R 1.000 H
H2A 0.17950 1.41750 0.04550 0.0830 Uiso calc R 1.000 H
H2B 0.14130 1.44930 0.02920 0.0830 Uiso calc R 1.000 H
H2C 0.14950 1.29890 0.00360 0.0830 Uiso calc R 1.000 H
H12 0.23850 0.96110 0.18510 0.0590 Uiso calc R 1.000 H
H13 0.26880 0.79100 0.25490 0.0720 Uiso calc R 1.000 H
H14 0.28720 0.51200 0.25180 0.0630 Uiso calc R 1.000 H
H15 0.27450 0.40210 0.17780 0.0560 Uiso calc R 1.000 H
H16 0.24390 0.57050 0.10740 0.0460 Uiso calc R 1.000 H
H22 0.29110 0.96970 0.15330 0.0500 Uiso calc R 1.000 H
H23 0.33330 1.15180 0.16270 0.0650 Uiso calc R 1.000 H
H24 0.31980 1.37450 0.10660 0.0610 Uiso calc R 1.000 H
H25 0.26410 1.41130 0.03990 0.0550 Uiso calc R 1.000 H
H26 0.22160 1.22850 0.03060 0.0450 Uiso calc R 1.000 H
H32 0.23710 0.74790 0.02750 0.0520 Uiso calc R 1.000 H
H33 0.20970 0.58280 -0.04380 0.0640 Uiso calc R 1.000 H
H34 0.15110 0.55650 -0.09000 0.0610 Uiso calc R 1.000 H
H35 0.11980 0.69190 -0.06450 0.0570 Uiso calc R 1.000 H
H36 0.14710 0.85300 0.00760 0.0450 Uiso calc R 1.000 H
H42 0.09800 0.96340 0.15540 0.0480 Uiso calc R 1.000 H
H43 0.12840 0.82510 0.23060 0.0590 Uiso calc R 1.000 H
H44 0.17640 0.66270 0.25390 0.0570 Uiso calc R 1.000 H
H45 0.19510 0.64540 0.20230 0.0500 Uiso calc R 1.000 H
H46 0.16530 0.78880 0.12720 0.0420 Uiso calc R 1.000 H
H52 0.02900 1.05650 0.00830 0.0350 Uiso calc R 1.000 H
H53 -0.00840 1.26260 0.00480 0.0410 Uiso calc R 1.000 H
H54 0.01160 1.48490 0.06280 0.0440 Uiso calc R 1.000 H
H55 0.06920 1.50240 0.12430 0.0480 Uiso calc R 1.000 H
H56 0.10670 1.29740 0.12780 0.0430 Uiso calc R 1.000 H
H62 0.09630 0.61000 0.06290 0.0430 Uiso calc R 1.000 H
H63 0.07230 0.40990 -0.00110 0.0510 Uiso calc R 1.000 H
H64 0.04430 0.50780 -0.08120 0.0520 Uiso calc R 1.000 H
H65 0.03810 0.80770 -0.09770 0.0490 Uiso calc R 1.000 H
H66 0.06240 1.00780 -0.03410 0.0420 Uiso calc R 1.000 H
H3A 0.04030 0.12490 0.30010 0.0620 Uiso calc R 1.000 H
H3B 0.01200 0.13730 0.31150 0.0620 Uiso calc R 1.000 H
H3C 0.04120 0.28210 0.33280 0.0620 Uiso calc R 1.000 H
H72 0.02700 0.68150 0.31330 0.0370 Uiso calc R 1.000 H
H73 0.04470 0.82690 0.38530 0.0420 Uiso calc R 1.000 H
H74 0.10000 0.93110 0.43510 0.0470 Uiso calc R 1.000 H
H75 0.13740 0.88740 0.41210 0.0690 Uiso calc R 1.000 H
H76 0.11990 0.74060 0.34040 0.0590 Uiso calc R 1.000 H
H82 0.09860 0.30260 0.32840 0.0460 Uiso calc R 1.000 H
H83 0.14240 0.12080 0.34310 0.0580 Uiso calc R 1.000 H
H84 0.16360 0.13860 0.29500 0.0570 Uiso calc R 1.000 H
H85 0.14070 0.34110 0.23160 0.0540 Uiso calc R 1.000 H
H86 0.09730 0.52590 0.21690 0.0420 Uiso calc R 1.000 H
H92 0.06920 0.95750 0.25440 0.0410 Uiso calc R 1.000 H
H93 0.05590 1.15460 0.19280 0.0510 Uiso calc R 1.000 H
H94 0.02490 1.06570 0.11180 0.0450 Uiso calc R 1.000 H
H95 0.00780 0.77450 0.09260 0.0440 Uiso calc R 1.000 H
H96 0.02120 0.57410 0.15380 0.0380 Uiso calc R 1.000 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Si1 C11 . . 107.44(11) no
O1 Si1 C21 . . 110.39(10) no
O1 Si1 C31 . . 108.99(11) no
C11 Si1 C21 . . 107.04(11) no
C11 Si1 C31 . . 112.46(10) no
C21 Si1 C31 . . 110.47(11) no
O1 Si2 O2 . . 107.83(9) yes
O1 Si2 C1 . . 108.35(12) yes
O1 Si2 C2 . . 109.76(12) yes
O2 Si2 C1 . . 108.65(13) yes
O2 Si2 C2 . . 109.02(11) yes
C1 Si2 C2 . . 113.09(13) yes
O2 Si3 C41 . . 110.98(10) no
O2 Si3 C51 . . 107.86(9) no
O2 Si3 C61 . . 105.79(10) no
C41 Si3 C51 . . 109.55(10) no
C41 Si3 C61 . . 111.24(10) no
C51 Si3 C61 . . 111.33(11) no
C81 Si4 C91 . . 109.85(11) no
C71 Si4 C91 . . 110.78(8) no
C71 Si4 C81 . . 108.80(10) no
O3 Si4 C71 . . 110.03(10) no
O3 Si4 C81 . . 109.90(8) no
O3 Si4 C91 . . 107.48(9) no
O3 Si5 C3 . 2_555 108.25(10) yes
O3 Si5 C3 2_555 . 108.25(10) yes
C3 Si5 C3 . 2_555 112.76(11) yes
O3 Si5 O3 . 2_555 108.13(8) yes
O3 Si5 C3 . . 109.67(11) yes
O3 Si5 C3 2_555 2_555 109.67(11) yes
Si1 O1 Si2 . . 164.17(13) yes
Si2 O2 Si3 . . 151.51(10) yes
Si4 O3 Si5 . . 153.62(10) yes
C12 C11 C16 . . 117.0(2) no
Si1 C11 C12 . . 118.88(17) no
Si1 C11 C16 . . 123.89(16) no
C11 C12 C13 . . 121.2(2) no
C12 C13 C14 . . 120.5(2) no
C13 C14 C15 . . 119.5(2) no
C14 C15 C16 . . 120.3(2) no
C11 C16 C15 . . 121.5(2) no
C22 C21 C26 . . 117.3(2) no
Si1 C21 C26 . . 121.49(19) no
Si1 C21 C22 . . 121.20(17) no
C21 C22 C23 . . 121.7(2) no
C22 C23 C24 . . 119.6(3) no
C23 C24 C25 . . 120.4(3) no
C24 C25 C26 . . 119.6(2) no
C21 C26 C25 . . 121.4(2) no
Si1 C31 C36 . . 121.56(19) no
Si1 C31 C32 . . 121.14(19) no
C32 C31 C36 . . 117.2(2) no
C31 C32 C33 . . 121.6(3) no
C32 C33 C34 . . 119.6(3) no
C33 C34 C35 . . 120.3(2) no
C34 C35 C36 . . 120.0(3) no
C31 C36 C35 . . 121.3(3) no
Si3 C41 C46 . . 120.80(18) no
Si3 C41 C42 . . 121.99(19) no
C42 C41 C46 . . 117.2(2) no
C41 C42 C43 . . 121.5(3) no
C42 C43 C44 . . 120.3(3) no
C43 C44 C45 . . 119.8(2) no
C44 C45 C46 . . 119.9(3) no
C41 C46 C45 . . 121.3(2) no
Si3 C51 C52 . . 123.20(17) no
Si3 C51 C56 . . 119.51(19) no
C52 C51 C56 . . 117.3(2) no
C51 C52 C53 . . 121.5(2) no
C52 C53 C54 . . 119.9(2) no
C53 C54 C55 . . 120.0(3) no
C54 C55 C56 . . 119.9(2) no
C51 C56 C55 . . 121.4(2) no
Si3 C61 C66 . . 119.74(17) no
Si3 C61 C62 . . 123.31(15) no
C62 C61 C66 . . 116.8(2) no
C61 C62 C63 . . 121.4(2) no
C62 C63 C64 . . 120.1(2) no
C63 C64 C65 . . 119.9(2) no
C64 C65 C66 . . 119.9(2) no
C61 C66 C65 . . 121.9(2) no
Si2 C1 H1A . . 109.0 no
Si2 C1 H1C . . 110.0 no
H1A C1 H1B . . 110.0 no
Si2 C1 H1B . . 109.0 no
H1B C1 H1C . . 109.0 no
H1A C1 H1C . . 109.0 no
Si2 C2 H2C . . 110.0 no
Si2 C2 H2B . . 109.0 no
Si2 C2 H2A . . 109.0 no
H2B C2 H2C . . 109.0 no
H2A C2 H2B . . 110.0 no
H2A C2 H2C . . 109.0 no
C11 C12 H12 . . 119.0 no
C13 C12 H12 . . 119.0 no
C12 C13 H13 . . 120.0 no
C14 C13 H13 . . 120.0 no
C13 C14 H14 . . 120.0 no
C15 C14 H14 . . 120.0 no
C16 C15 H15 . . 120.0 no
C14 C15 H15 . . 120.0 no
C11 C16 H16 . . 119.0 no
C15 C16 H16 . . 119.0 no
C21 C22 H22 . . 119.0 no
C23 C22 H22 . . 119.0 no
C24 C23 H23 . . 120.0 no
C22 C23 H23 . . 120.0 no
C25 C24 H24 . . 120.0 no
C23 C24 H24 . . 120.0 no
C24 C25 H25 . . 120.0 no
C26 C25 H25 . . 120.0 no
C25 C26 H26 . . 119.0 no
C21 C26 H26 . . 119.0 no
C31 C32 H32 . . 119.0 no
C33 C32 H32 . . 119.0 no
C32 C33 H33 . . 120.0 no
C34 C33 H33 . . 120.0 no
C35 C34 H34 . . 120.0 no
C33 C34 H34 . . 120.0 no
C34 C35 H35 . . 120.0 no
C36 C35 H35 . . 120.0 no
C31 C36 H36 . . 119.0 no
C35 C36 H36 . . 119.0 no
C41 C42 H42 . . 119.0 no
C43 C42 H42 . . 119.0 no
C44 C43 H43 . . 120.0 no
C42 C43 H43 . . 120.0 no
C43 C44 H44 . . 120.0 no
C45 C44 H44 . . 120.0 no
C44 C45 H45 . . 120.0 no
C46 C45 H45 . . 120.0 no
C41 C46 H46 . . 119.0 no
C45 C46 H46 . . 119.0 no
C51 C52 H52 . . 119.0 no
C53 C52 H52 . . 119.0 no
C52 C53 H53 . . 120.0 no
C54 C53 H53 . . 120.0 no
C53 C54 H54 . . 120.0 no
C55 C54 H54 . . 120.0 no
C54 C55 H55 . . 120.0 no
C56 C55 H55 . . 120.0 no
C55 C56 H56 . . 119.0 no
C51 C56 H56 . . 119.0 no
C63 C62 H62 . . 119.0 no
C61 C62 H62 . . 119.0 no
C64 C63 H63 . . 120.0 no
C62 C63 H63 . . 120.0 no
C63 C64 H64 . . 120.0 no
C65 C64 H64 . . 120.0 no
C66 C65 H65 . . 120.0 no
C64 C65 H65 . . 120.0 no
C65 C66 H66 . . 119.0 no
C61 C66 H66 . . 119.0 no
Si4 C71 C72 . . 122.54(17) no
Si4 C71 C76 . . 120.9(2) no
C72 C71 C76 . . 116.5(2) no
C71 C72 C73 . . 121.7(2) no
C72 C73 C74 . . 120.4(3) no
C73 C74 C75 . . 119.2(2) no
C74 C75 C76 . . 120.2(3) no
C71 C76 C75 . . 122.0(3) no
Si4 C81 C82 . . 119.85(19) no
Si4 C81 C86 . . 123.24(15) no
C82 C81 C86 . . 116.9(2) no
C81 C82 C83 . . 121.1(2) no
C82 C83 C84 . . 120.8(2) no
C83 C84 C85 . . 119.4(3) no
C84 C85 C86 . . 120.1(3) no
C81 C86 C85 . . 121.8(2) no
Si4 C91 C92 . . 122.29(15) no
Si4 C91 C96 . . 120.71(14) no
C92 C91 C96 . . 116.99(18) no
C91 C92 C93 . . 121.3(2) no
C92 C93 C94 . . 120.8(2) no
C93 C94 C95 . . 119.2(2) no
C94 C95 C96 . . 120.5(2) no
C91 C96 C95 . . 121.2(2) no
Si5 C3 H3A . . 109.0 no
Si5 C3 H3B . . 110.0 no
Si5 C3 H3C . . 109.0 no
H3A C3 H3B . . 109.0 no
H3A C3 H3C . . 110.0 no
H3B C3 H3C . . 110.0 no
C71 C72 H72 . . 119.0 no
C73 C72 H72 . . 119.0 no
C72 C73 H73 . . 120.0 no
C74 C73 H73 . . 120.0 no
C73 C74 H74 . . 120.0 no
C75 C74 H74 . . 120.0 no
C74 C75 H75 . . 120.0 no
C76 C75 H75 . . 120.0 no
C71 C76 H76 . . 119.0 no
C75 C76 H76 . . 119.0 no
C81 C82 H82 . . 120.0 no
C83 C82 H82 . . 119.0 no
C82 C83 H83 . . 120.0 no
C84 C83 H83 . . 120.0 no
C83 C84 H84 . . 120.0 no
C85 C84 H84 . . 120.0 no
C84 C85 H85 . . 120.0 no
C86 C85 H85 . . 120.0 no
C81 C86 H86 . . 119.0 no
C85 C86 H86 . . 119.0 no
C91 C92 H92 . . 119.0 no
C93 C92 H92 . . 119.0 no
C92 C93 H93 . . 120.0 no
C94 C93 H93 . . 120.0 no
C93 C94 H94 . . 120.0 no
C95 C94 H94 . . 120.0 no
C94 C95 H95 . . 120.0 no
C96 C95 H95 . . 120.0 no
C91 C96 H96 . . 119.0 no
C95 C96 H96 . . 119.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . 1.619(2) yes
Si1 C11 . 1.861(2) no
Si1 C21 . 1.869(3) no
Si1 C31 . 1.862(2) no
Si2 O1 . 1.611(2) yes
Si2 O2 . 1.6209(17) yes
Si2 C1 . 1.834(3) yes
Si2 C2 . 1.831(3) yes
Si3 O2 . 1.6312(17) yes
Si3 C41 . 1.870(2) no
Si3 C51 . 1.871(3) no
Si3 C61 . 1.859(2) no
Si4 C71 . 1.869(2) no
Si4 C81 . 1.871(2) no
Si4 O3 . 1.6268(17) yes
Si4 C91 . 1.8680(19) no
Si5 O3 2_555 1.6303(16) no
Si5 C3 2_555 1.834(2) no
Si5 O3 . 1.6303(16) yes
Si5 C3 . 1.834(2) yes
C11 C12 . 1.400(3) no
C11 C16 . 1.392(3) no
C12 C13 . 1.380(3) no
C13 C14 . 1.378(4) no
C14 C15 . 1.373(4) no
C15 C16 . 1.385(3) no
C21 C26 . 1.394(3) no
C21 C22 . 1.394(4) no
C22 C23 . 1.382(4) no
C23 C24 . 1.375(4) no
C24 C25 . 1.381(4) no
C25 C26 . 1.388(4) no
C31 C36 . 1.394(4) no
C31 C32 . 1.399(4) no
C32 C33 . 1.384(3) no
C33 C34 . 1.375(5) no
C34 C35 . 1.378(5) no
C35 C36 . 1.385(3) no
C41 C46 . 1.397(4) no
C41 C42 . 1.396(4) no
C42 C43 . 1.380(3) no
C43 C44 . 1.375(4) no
C44 C45 . 1.380(4) no
C45 C46 . 1.389(3) no
C51 C52 . 1.392(3) no
C51 C56 . 1.400(3) no
C52 C53 . 1.393(4) no
C53 C54 . 1.377(3) no
C54 C55 . 1.382(4) no
C55 C56 . 1.390(4) no
C61 C62 . 1.397(3) no
C61 C66 . 1.400(3) no
C62 C63 . 1.388(3) no
C63 C64 . 1.374(3) no
C64 C65 . 1.381(3) no
C65 C66 . 1.378(3) no
C1 H1A . 0.980 no
C1 H1B . 0.980 no
C1 H1C . 0.980 no
C2 H2A . 0.980 no
C2 H2B . 0.980 no
C2 H2C . 0.980 no
C12 H12 . 0.950 no
C13 H13 . 0.950 no
C14 H14 . 0.950 no
C15 H15 . 0.950 no
C16 H16 . 0.950 no
C22 H22 . 0.950 no
C23 H23 . 0.950 no
C24 H24 . 0.950 no
C25 H25 . 0.950 no
C26 H26 . 0.950 no
C32 H32 . 0.950 no
C33 H33 . 0.950 no
C34 H34 . 0.950 no
C35 H35 . 0.950 no
C36 H36 . 0.950 no
C42 H42 . 0.950 no
C43 H43 . 0.950 no
C44 H44 . 0.950 no
C45 H45 . 0.950 no
C46 H46 . 0.950 no
C52 H52 . 0.950 no
C53 H53 . 0.950 no
C54 H54 . 0.950 no
C55 H55 . 0.950 no
C56 H56 . 0.950 no
C62 H62 . 0.950 no
C63 H63 . 0.950 no
C64 H64 . 0.950 no
C65 H65 . 0.950 no
C66 H66 . 0.950 no
C71 C72 . 1.391(4) no
C71 C76 . 1.393(4) no
C72 C73 . 1.383(3) no
C73 C74 . 1.378(4) no
C74 C75 . 1.370(5) no
C75 C76 . 1.384(4) no
C81 C82 . 1.397(3) no
C81 C86 . 1.390(4) no
C82 C83 . 1.385(4) no
C83 C84 . 1.372(4) no
C84 C85 . 1.374(3) no
C85 C86 . 1.387(4) no
C91 C92 . 1.394(3) no
C91 C96 . 1.401(3) no
C92 C93 . 1.385(3) no
C93 C94 . 1.371(3) no
C94 C95 . 1.377(3) no
C95 C96 . 1.385(3) no
C3 H3A . 0.980 no
C3 H3B . 0.980 no
C3 H3C . 0.980 no
C72 H72 . 0.950 no
C73 H73 . 0.950 no
C74 H74 . 0.950 no
C75 H75 . 0.950 no
C76 H76 . 0.950 no
C82 H82 . 0.950 no
C83 H83 . 0.950 no
C84 H84 . 0.950 no
C85 H85 . 0.950 no
C86 H86 . 0.950 no
C92 H92 . 0.950 no
C93 H93 . 0.950 no
C94 H94 . 0.950 no
C95 H95 . 0.950 no
C96 H96 . 0.950 no
