Literature DB >> 21200805

1-Hydr-oxy-1,1,3,3,3-penta-phenyl-disiloxane, [Si(2)O(OH)(Ph)(5)], at 150 K.

Tatiana R Amarante, Ana C Coelho, Jacek Klinowski, Isabel S Gonçalves, Filipe A Almeida Paz.   

Abstract

In the crystal structure of the title compound, C(30)H(26)O(2)Si(2), one Si(Ph)(3) residue is bound to another Si(OH)(Ph)(2) residue via a nonlinear Si-O-Si bridge. The asymmetric unit is composed of four [Si(2)O(OH)(Ph)(5)] molecules. Each pair of adjacent molecules inter-acts via strong and highly directional O-H⋯O hydrogen bonds connecting neighbouring Si-OH units, and via inter-unit O-H⋯π contacts connecting the second hydroxyl groups with adjacent phenyl groups.

Entities:  

Year:  2007        PMID: 21200805      PMCID: PMC2915298          DOI: 10.1107/S1600536807064987

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For related structures of disiloxane compounds see: Glidewell & Liles (1978 ▶); Hönle et al. (1990 ▶); Morosin & Harrah (1981 ▶); Suwińska et al. (1986 ▶); Wojnowski et al. (2004 ▶). For a crystallographic determination of the title compound at 100 (2) K, see the preceding paper: Coelho et al. (2008 ▶).

Experimental

Crystal data

C30H26O2Si2 M = 474.69 Triclinic, a = 15.0113 (12) Å b = 19.9930 (15) Å c = 20.1661 (16) Å α = 65.270 (3)° β = 71.217 (4)° γ = 87.173 (4)° V = 5178.7 (7) Å3 Z = 8 Mo Kα radiation μ = 0.16 mm−1 T = 150 (2) K 0.30 × 0.22 × 0.12 mm

Data collection

Bruker Kappa APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1998 ▶) T min = 0.923, T max = 0.981 96391 measured reflections 17802 independent reflections 8243 reflections with I > 2σ(I) R int = 0.120

Refinement

R[F 2 > 2σ(F 2)] = 0.079 wR(F 2) = 0.250 S = 1.02 17802 reflections 1229 parameters H-atom parameters constrained Δρmax = 0.56 e Å−3 Δρmin = −0.45 e Å−3 Data collection: APEX2 (Bruker, 2006 ▶); cell refinement: APEX2; data reduction: SAINT-Plus (Bruker, 2005 ▶); program(s) used to solve structure: SHELXTL (Bruker, 2001 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807064987/tk2229sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536807064987/tk2229Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C30H26O2Si2Z = 8
Mr = 474.69F(000) = 2000
Triclinic, P1Dx = 1.218 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 15.0113 (12) ÅCell parameters from 8707 reflections
b = 19.9930 (15) Åθ = 2.4–22.4°
c = 20.1661 (16) ŵ = 0.16 mm1
α = 65.270 (3)°T = 150 K
β = 71.217 (4)°Prism, colourless
γ = 87.173 (4)°0.30 × 0.22 × 0.12 mm
V = 5178.7 (7) Å3
Bruker X8 Kappa CCD APEXII diffractometer17802 independent reflections
Radiation source: fine-focus sealed tube8243 reflections with I > 2σ(I)
graphiteRint = 0.120
ω/φ scansθmax = 25.4°, θmin = 3.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1998)h = −18→18
Tmin = 0.923, Tmax = 0.981k = −23→23
96391 measured reflectionsl = −24→22
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.079Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.250H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.1212P)2 + 1.2286P] where P = (Fo2 + 2Fc2)/3
17802 reflections(Δ/σ)max = 0.003
1229 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = −0.45 e Å3
Experimental. See dedicated section in the main paper
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. 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 > σ(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.
xyzUiso*/Ueq
Si10.39433 (9)0.28703 (8)0.47224 (8)0.0318 (4)
Si20.17139 (9)0.30287 (8)0.52914 (8)0.0326 (4)
O20.4251 (2)0.2349 (2)0.54784 (19)0.0413 (10)
H20.46910.21050.53490.062*
O10.2822 (2)0.28788 (19)0.50744 (19)0.0419 (10)
C190.4559 (3)0.3818 (3)0.4276 (3)0.0329 (13)
C200.5076 (4)0.4029 (3)0.4637 (3)0.0420 (14)
H200.51030.36840.51250.050*
C210.5547 (4)0.4732 (4)0.4296 (4)0.0517 (16)
H210.58890.48620.45550.062*
C220.5527 (4)0.5237 (4)0.3596 (4)0.0551 (18)
H220.58630.57130.33640.066*
C230.5022 (5)0.5059 (4)0.3225 (4)0.0595 (19)
H230.49950.54150.27410.071*
C240.4547 (4)0.4353 (3)0.3559 (3)0.0506 (16)
H240.42070.42340.32930.061*
C250.4188 (3)0.2455 (3)0.4021 (3)0.0391 (14)
C260.4959 (4)0.2714 (3)0.3332 (3)0.0529 (16)
H260.53790.31200.32120.063*
C270.5125 (5)0.2385 (4)0.2814 (4)0.0619 (19)
H270.56510.25690.23480.074*
C280.4525 (5)0.1800 (4)0.2984 (4)0.068 (2)
H280.46320.15780.26330.082*
C290.3777 (5)0.1534 (4)0.3649 (4)0.0649 (19)
H290.33740.11160.37750.078*
C300.3603 (4)0.1874 (4)0.4145 (3)0.0529 (16)
H300.30540.16980.45930.064*
C10.0977 (3)0.2129 (3)0.5701 (3)0.0320 (13)
C20.0202 (4)0.2062 (3)0.5481 (3)0.0483 (16)
H2A0.00490.24850.51030.058*
C3−0.0346 (4)0.1397 (4)0.5801 (4)0.0532 (17)
H3−0.08590.13630.56340.064*
C4−0.0148 (4)0.0791 (3)0.6355 (3)0.0495 (16)
H4−0.05320.03360.65880.059*
C50.0602 (4)0.0842 (3)0.6574 (4)0.062 (2)
H50.07490.04150.69510.075*
C60.1154 (4)0.1500 (3)0.6263 (3)0.0509 (17)
H60.16640.15220.64370.061*
C70.1419 (4)0.3688 (3)0.4433 (3)0.0447 (15)
C80.1661 (4)0.3559 (4)0.3769 (3)0.0603 (18)
H80.20240.31630.37400.072*
C90.1361 (5)0.4022 (4)0.3136 (4)0.074 (2)
H90.15310.39470.26780.088*
C100.0810 (5)0.4589 (4)0.3203 (4)0.075 (2)
H100.06000.48980.27870.090*
C110.0566 (5)0.4711 (4)0.3860 (4)0.068 (2)
H110.02020.51050.38920.082*
C120.0854 (4)0.4258 (3)0.4468 (3)0.0527 (17)
H120.06630.43330.49270.063*
C130.1444 (4)0.3414 (3)0.6026 (3)0.0382 (14)
C140.0558 (4)0.3252 (3)0.6613 (3)0.0479 (16)
H140.00940.29160.66550.057*
C150.0346 (4)0.3568 (4)0.7130 (3)0.0562 (18)
H15−0.02620.34560.75140.067*
C160.1008 (5)0.4044 (3)0.7096 (4)0.0553 (17)
H160.08640.42590.74540.066*
C170.1884 (4)0.4205 (3)0.6532 (4)0.0514 (16)
H170.23460.45370.64980.062*
C180.2099 (4)0.3884 (3)0.6013 (3)0.0407 (14)
H180.27140.39910.56390.049*
Si30.10190 (9)0.72672 (8)0.00913 (8)0.0274 (4)
Si40.32006 (9)0.69827 (8)−0.02096 (8)0.0272 (4)
O40.0753 (2)0.77425 (19)−0.07009 (18)0.0372 (9)
H4A0.04480.8093−0.06560.056*
O30.2148 (2)0.72493 (18)−0.01884 (18)0.0353 (9)
C490.0418 (3)0.6318 (3)0.0516 (3)0.0295 (12)
C500.0627 (4)0.5732 (3)0.1106 (3)0.0466 (15)
H500.10780.58200.13070.056*
C510.0192 (4)0.5019 (3)0.1410 (4)0.0551 (17)
H510.03590.46280.18080.066*
C52−0.0466 (4)0.4876 (3)0.1147 (3)0.0431 (15)
H52−0.07720.43910.13680.052*
C53−0.0690 (4)0.5435 (3)0.0559 (3)0.0437 (15)
H53−0.11460.53380.03670.052*
C54−0.0244 (3)0.6150 (3)0.0243 (3)0.0378 (14)
H54−0.03960.6533−0.01690.045*
C550.0671 (4)0.7755 (3)0.0726 (3)0.0361 (13)
C56−0.0278 (4)0.7820 (3)0.1058 (3)0.0539 (17)
H56−0.07420.75950.09670.065*
C57−0.0569 (6)0.8197 (4)0.1514 (4)0.071 (2)
H57−0.12230.82300.17360.085*
C580.0105 (7)0.8530 (4)0.1643 (4)0.088 (3)
H58−0.00830.87870.19610.106*
C590.1047 (6)0.8486 (5)0.1310 (4)0.096 (3)
H590.15110.87110.14000.115*
C600.1320 (5)0.8115 (4)0.0844 (4)0.070 (2)
H600.19740.81090.05980.084*
C310.4043 (3)0.7838 (3)−0.0753 (3)0.0311 (13)
C320.3773 (4)0.8529 (3)−0.1120 (3)0.0436 (15)
H320.31440.8569−0.11320.052*
C330.4385 (4)0.9165 (3)−0.1470 (3)0.0532 (17)
H330.41780.9632−0.17230.064*
C340.5300 (4)0.9123 (3)−0.1453 (3)0.0521 (17)
H340.57180.9560−0.16800.062*
C350.5596 (4)0.8441 (4)−0.1104 (4)0.063 (2)
H350.62300.8405−0.11050.075*
C360.4981 (4)0.7808 (3)−0.0752 (4)0.0579 (19)
H360.51950.7343−0.05050.070*
C370.3436 (3)0.6322 (3)−0.0666 (3)0.0337 (13)
C380.4224 (4)0.5922 (3)−0.0663 (4)0.0532 (16)
H380.46250.5972−0.04030.064*
C390.4440 (4)0.5446 (4)−0.1034 (4)0.0636 (19)
H390.49900.5189−0.10370.076*
C400.3843 (4)0.5355 (4)−0.1396 (4)0.0598 (18)
H400.39800.5041−0.16540.072*
C410.3058 (4)0.5724 (3)−0.1374 (3)0.0466 (15)
H410.26430.5657−0.16170.056*
C420.2841 (4)0.6192 (3)−0.1014 (3)0.0372 (14)
H420.22760.6430−0.10020.045*
C430.3256 (3)0.6524 (3)0.0794 (3)0.0378 (14)
C440.3382 (5)0.6943 (5)0.1155 (4)0.080 (2)
H440.34820.74670.08800.097*
C450.3365 (6)0.6608 (7)0.1920 (5)0.112 (3)
H450.34400.69070.21660.135*
C460.3241 (6)0.5852 (7)0.2322 (5)0.095 (3)
H460.32160.56270.28470.114*
C470.3155 (6)0.5438 (5)0.1971 (4)0.092 (3)
H470.31020.49140.22360.111*
C480.3144 (5)0.5770 (4)0.1216 (4)0.068 (2)
H480.30540.54630.09840.082*
Si50.39510 (9)0.22194 (8)0.75524 (8)0.0318 (4)
Si60.60817 (9)0.19073 (8)0.70887 (8)0.0326 (4)
O60.3913 (3)0.2745 (2)0.67015 (19)0.0435 (10)
H6A0.38800.24830.64730.065*
O50.5025 (2)0.2045 (2)0.75410 (19)0.0412 (10)
C790.3205 (3)0.1320 (3)0.7994 (3)0.0337 (13)
C800.2858 (4)0.1057 (4)0.7573 (3)0.0519 (17)
H800.30130.13430.70310.062*
C810.2295 (4)0.0394 (4)0.7919 (4)0.0602 (18)
H810.20680.02340.76160.072*
C820.2064 (4)−0.0033 (3)0.8702 (4)0.0523 (17)
H820.1667−0.04840.89440.063*
C830.2413 (4)0.0200 (3)0.9129 (3)0.0512 (16)
H830.2270−0.00960.96690.061*
C840.2973 (4)0.0864 (3)0.8774 (3)0.0455 (15)
H840.32080.10130.90810.055*
C850.3551 (3)0.2752 (3)0.8141 (3)0.0315 (13)
C860.4014 (4)0.2800 (4)0.8621 (3)0.0558 (17)
H860.45660.25520.86510.067*
C870.3686 (5)0.3203 (4)0.9057 (4)0.0641 (19)
H870.40120.32230.93820.077*
C880.2898 (4)0.3569 (3)0.9019 (3)0.0538 (17)
H880.26750.38430.93180.065*
C890.2435 (4)0.3540 (3)0.8552 (3)0.0516 (17)
H890.18930.38010.85190.062*
C900.2745 (4)0.3130 (3)0.8117 (3)0.0401 (14)
H900.24040.31080.78020.048*
C610.6837 (3)0.2802 (3)0.6537 (3)0.0361 (13)
C620.7812 (4)0.2860 (4)0.6360 (4)0.0569 (18)
H620.81150.24270.65560.068*
C630.8351 (5)0.3535 (4)0.5902 (4)0.077 (2)
H630.90180.35550.57880.092*
C640.7950 (5)0.4176 (4)0.5610 (4)0.069 (2)
H640.83280.46360.52950.083*
C650.6986 (5)0.4137 (4)0.5783 (4)0.0588 (18)
H650.66930.45770.55900.071*
C660.6438 (4)0.3472 (3)0.6231 (3)0.0422 (14)
H660.57730.34610.63390.051*
C670.6033 (3)0.1545 (3)0.6384 (3)0.0295 (12)
C680.6517 (4)0.1908 (3)0.5588 (3)0.0465 (15)
H680.69050.23550.53930.056*
C690.6450 (4)0.1638 (4)0.5074 (4)0.0585 (18)
H690.67820.19030.45360.070*
C700.5910 (4)0.0994 (4)0.5339 (4)0.0547 (17)
H700.58720.08050.49860.066*
C710.5417 (4)0.0613 (3)0.6119 (4)0.0499 (16)
H710.50360.01650.63040.060*
C720.5480 (3)0.0888 (3)0.6630 (3)0.0398 (15)
H720.51370.06220.71660.048*
C730.6498 (3)0.1209 (3)0.7858 (3)0.0327 (13)
C740.7274 (4)0.0825 (3)0.7694 (3)0.0399 (14)
H740.76230.09330.71690.048*
C750.7550 (4)0.0288 (3)0.8275 (4)0.0501 (16)
H750.80950.00460.81440.060*
C760.7051 (4)0.0104 (3)0.9032 (4)0.0540 (17)
H760.7230−0.02790.94280.065*
C770.6286 (4)0.0474 (4)0.9224 (3)0.0618 (19)
H770.59490.03570.97520.074*
C780.6005 (4)0.1019 (3)0.8645 (3)0.0516 (17)
H780.54700.12670.87840.062*
Si7−0.10524 (9)0.23241 (8)0.26420 (7)0.0275 (4)
Si80.10227 (9)0.19132 (8)0.23385 (8)0.0299 (4)
O8−0.0967 (2)0.28293 (19)0.17544 (18)0.0388 (9)
H8A−0.09860.25560.15360.058*
O7−0.0038 (2)0.20801 (19)0.27514 (19)0.0361 (9)
C109−0.1486 (3)0.2906 (3)0.3164 (3)0.0297 (13)
C110−0.1053 (4)0.3012 (4)0.3632 (3)0.0522 (16)
H110−0.04960.27800.36840.063*
C111−0.1414 (5)0.3449 (4)0.4029 (4)0.0674 (19)
H111−0.10980.35180.43380.081*
C112−0.2219 (4)0.3774 (3)0.3969 (3)0.0548 (17)
H112−0.24760.40580.42520.066*
C113−0.2662 (4)0.3696 (3)0.3507 (3)0.0565 (18)
H113−0.32120.39380.34530.068*
C114−0.2301 (4)0.3256 (3)0.3112 (3)0.0469 (16)
H114−0.26210.31960.28010.056*
C115−0.1853 (3)0.1465 (3)0.3054 (3)0.0303 (12)
C116−0.2596 (4)0.1439 (4)0.2796 (4)0.075 (2)
H116−0.26860.18660.23850.090*
C117−0.3203 (5)0.0811 (4)0.3120 (5)0.092 (3)
H117−0.37020.08080.29270.110*
C118−0.3098 (4)0.0181 (3)0.3724 (3)0.0527 (17)
H118−0.3522−0.02530.39480.063*
C119−0.2387 (4)0.0193 (3)0.3990 (3)0.0482 (16)
H119−0.2305−0.02340.44050.058*
C120−0.1776 (4)0.0827 (3)0.3658 (3)0.0458 (16)
H120−0.12800.08240.38550.055*
C910.1854 (3)0.2766 (3)0.1860 (3)0.0363 (14)
C920.2685 (4)0.2761 (3)0.2036 (4)0.0566 (18)
H920.27980.23280.24280.068*
C930.3339 (4)0.3369 (4)0.1653 (4)0.070 (2)
H930.38930.33610.17850.084*
C940.3179 (4)0.4000 (4)0.1065 (4)0.062 (2)
H940.36520.44080.07660.075*
C950.2345 (5)0.4033 (3)0.0916 (3)0.0529 (17)
H950.22210.44740.05400.064*
C960.1686 (4)0.3422 (3)0.1319 (3)0.0380 (14)
H960.11030.34510.12230.046*
C970.1013 (3)0.1585 (3)0.1601 (3)0.0274 (12)
C980.0364 (3)0.1004 (3)0.1796 (3)0.0310 (13)
H98−0.00790.07900.23060.037*
C990.0336 (4)0.0725 (3)0.1275 (3)0.0364 (14)
H99−0.01150.03260.14310.044*
C1000.0972 (4)0.1034 (3)0.0529 (3)0.0425 (15)
H1000.09660.08490.01670.051*
C1010.1616 (4)0.1617 (3)0.0319 (3)0.0424 (15)
H1010.20500.1837−0.01950.051*
C1020.1639 (4)0.1884 (3)0.0843 (3)0.0386 (14)
H1020.20950.22820.06840.046*
C1030.1380 (3)0.1166 (3)0.3122 (3)0.0322 (13)
C1040.2090 (3)0.0730 (3)0.2937 (3)0.0348 (13)
H1040.23960.08200.24110.042*
C1050.2353 (4)0.0168 (3)0.3513 (3)0.0411 (14)
H1050.2853−0.01110.33790.049*
C1060.1891 (4)0.0014 (3)0.4280 (4)0.0473 (16)
H1060.2056−0.03830.46750.057*
C1070.1195 (4)0.0434 (4)0.4474 (3)0.0555 (18)
H1070.08860.03360.50020.067*
C1080.0940 (4)0.1001 (3)0.3901 (3)0.0416 (15)
H1080.04530.12860.40430.050*
U11U22U33U12U13U23
Si10.0271 (8)0.0377 (9)0.0358 (8)0.0028 (6)−0.0058 (6)−0.0239 (7)
Si20.0295 (8)0.0308 (9)0.0385 (8)0.0042 (6)−0.0121 (6)−0.0152 (7)
O20.042 (2)0.044 (2)0.043 (2)0.0095 (17)−0.0107 (17)−0.0260 (19)
O10.027 (2)0.047 (2)0.049 (2)0.0049 (17)−0.0065 (16)−0.0224 (19)
C190.025 (3)0.039 (3)0.041 (3)0.007 (2)−0.005 (2)−0.027 (3)
C200.038 (3)0.046 (4)0.042 (3)−0.003 (3)0.002 (3)−0.029 (3)
C210.038 (3)0.060 (5)0.065 (4)−0.006 (3)0.000 (3)−0.046 (4)
C220.044 (4)0.040 (4)0.077 (5)−0.002 (3)0.008 (3)−0.040 (4)
C230.068 (4)0.035 (4)0.060 (4)0.007 (3)−0.005 (4)−0.018 (4)
C240.059 (4)0.049 (4)0.060 (4)0.018 (3)−0.028 (3)−0.034 (4)
C250.034 (3)0.038 (4)0.045 (3)−0.004 (3)−0.004 (3)−0.024 (3)
C260.056 (4)0.051 (4)0.059 (4)0.001 (3)−0.009 (3)−0.037 (3)
C270.062 (4)0.071 (5)0.053 (4)0.012 (4)−0.001 (3)−0.041 (4)
C280.076 (5)0.079 (5)0.079 (5)0.004 (4)−0.019 (4)−0.067 (4)
C290.076 (5)0.059 (5)0.071 (5)−0.014 (4)−0.013 (4)−0.044 (4)
C300.056 (4)0.062 (4)0.046 (4)−0.013 (3)−0.005 (3)−0.034 (3)
C10.024 (3)0.035 (3)0.037 (3)0.003 (2)−0.005 (2)−0.018 (3)
C20.048 (4)0.043 (4)0.057 (4)0.005 (3)−0.026 (3)−0.019 (3)
C30.042 (4)0.060 (5)0.065 (4)−0.008 (3)−0.020 (3)−0.031 (4)
C40.051 (4)0.029 (4)0.060 (4)−0.008 (3)−0.006 (3)−0.018 (3)
C50.065 (4)0.029 (4)0.080 (5)−0.004 (3)−0.035 (4)−0.003 (3)
C60.049 (4)0.039 (4)0.063 (4)−0.002 (3)−0.027 (3)−0.012 (3)
C70.051 (4)0.038 (4)0.048 (4)−0.003 (3)−0.020 (3)−0.017 (3)
C80.082 (5)0.048 (4)0.048 (4)0.008 (3)−0.016 (3)−0.023 (3)
C90.092 (5)0.090 (6)0.060 (4)0.022 (5)−0.037 (4)−0.044 (4)
C100.106 (6)0.070 (5)0.062 (5)0.029 (4)−0.048 (4)−0.027 (4)
C110.103 (6)0.055 (5)0.065 (5)0.023 (4)−0.044 (4)−0.032 (4)
C120.068 (4)0.041 (4)0.052 (4)0.009 (3)−0.030 (3)−0.016 (3)
C130.034 (3)0.036 (3)0.051 (3)0.016 (3)−0.021 (3)−0.021 (3)
C140.044 (4)0.046 (4)0.056 (4)0.013 (3)−0.014 (3)−0.025 (3)
C150.056 (4)0.069 (5)0.059 (4)0.027 (4)−0.021 (3)−0.042 (4)
C160.075 (5)0.055 (4)0.065 (4)0.028 (4)−0.037 (4)−0.045 (4)
C170.059 (4)0.044 (4)0.070 (4)0.008 (3)−0.031 (4)−0.034 (4)
C180.037 (3)0.039 (4)0.052 (4)0.007 (3)−0.017 (3)−0.024 (3)
Si30.0244 (7)0.0293 (8)0.0327 (8)0.0060 (6)−0.0075 (6)−0.0188 (7)
Si40.0231 (7)0.0279 (8)0.0348 (8)0.0050 (6)−0.0098 (6)−0.0173 (7)
O40.040 (2)0.034 (2)0.044 (2)0.0177 (17)−0.0180 (17)−0.0226 (18)
O30.0254 (19)0.036 (2)0.042 (2)0.0046 (15)−0.0100 (15)−0.0148 (17)
C490.023 (3)0.038 (3)0.031 (3)0.003 (2)−0.002 (2)−0.024 (3)
C500.053 (4)0.043 (4)0.054 (4)0.007 (3)−0.032 (3)−0.019 (3)
C510.070 (4)0.028 (4)0.067 (4)0.008 (3)−0.031 (4)−0.014 (3)
C520.044 (3)0.032 (4)0.059 (4)0.007 (3)−0.013 (3)−0.028 (3)
C530.039 (3)0.055 (4)0.043 (3)−0.005 (3)−0.007 (3)−0.030 (3)
C540.037 (3)0.040 (4)0.036 (3)0.002 (3)−0.010 (3)−0.018 (3)
C550.041 (3)0.032 (3)0.035 (3)0.002 (3)−0.001 (2)−0.022 (3)
C560.057 (4)0.065 (4)0.054 (4)0.023 (3)−0.019 (3)−0.041 (4)
C570.083 (5)0.078 (6)0.069 (5)0.037 (4)−0.021 (4)−0.052 (4)
C580.133 (8)0.055 (5)0.062 (5)0.002 (5)0.012 (5)−0.045 (4)
C590.103 (7)0.103 (7)0.088 (6)−0.048 (5)0.014 (5)−0.075 (5)
C600.055 (4)0.092 (6)0.080 (5)−0.016 (4)0.004 (3)−0.069 (5)
C310.027 (3)0.030 (3)0.037 (3)0.002 (2)−0.007 (2)−0.017 (3)
C320.026 (3)0.038 (4)0.055 (4)0.008 (3)−0.013 (3)−0.011 (3)
C330.049 (4)0.032 (4)0.064 (4)0.005 (3)−0.013 (3)−0.011 (3)
C340.045 (4)0.036 (4)0.066 (4)−0.007 (3)−0.009 (3)−0.019 (3)
C350.032 (3)0.053 (4)0.089 (5)−0.004 (3)−0.027 (3)−0.012 (4)
C360.040 (4)0.039 (4)0.077 (4)−0.002 (3)−0.022 (3)−0.006 (3)
C370.025 (3)0.044 (3)0.038 (3)0.008 (2)−0.008 (2)−0.025 (3)
C380.045 (4)0.055 (4)0.078 (4)0.013 (3)−0.019 (3)−0.048 (4)
C390.049 (4)0.059 (4)0.097 (5)0.012 (3)−0.011 (4)−0.057 (4)
C400.060 (4)0.064 (5)0.068 (4)−0.003 (4)−0.005 (3)−0.051 (4)
C410.052 (4)0.050 (4)0.046 (3)0.001 (3)−0.019 (3)−0.026 (3)
C420.033 (3)0.040 (3)0.048 (3)0.004 (2)−0.011 (3)−0.028 (3)
C430.041 (3)0.033 (4)0.045 (3)0.000 (3)−0.019 (3)−0.018 (3)
C440.123 (6)0.080 (6)0.076 (5)0.027 (5)−0.061 (5)−0.049 (5)
C450.137 (8)0.169 (11)0.084 (7)0.031 (8)−0.060 (6)−0.087 (7)
C460.100 (6)0.134 (9)0.046 (5)0.005 (6)−0.034 (4)−0.024 (6)
C470.113 (7)0.090 (7)0.056 (5)0.004 (5)−0.038 (5)−0.005 (5)
C480.094 (5)0.067 (5)0.054 (4)0.011 (4)−0.039 (4)−0.024 (4)
Si50.0277 (8)0.0379 (9)0.0314 (8)0.0137 (7)−0.0084 (6)−0.0185 (7)
Si60.0244 (8)0.0336 (9)0.0439 (9)0.0089 (6)−0.0094 (6)−0.0224 (7)
O60.051 (2)0.044 (2)0.039 (2)0.0153 (19)−0.0158 (18)−0.0208 (19)
O50.0265 (19)0.053 (2)0.050 (2)0.0181 (17)−0.0104 (16)−0.030 (2)
C790.026 (3)0.046 (4)0.038 (3)0.019 (2)−0.012 (2)−0.026 (3)
C800.044 (4)0.073 (5)0.047 (4)0.003 (3)−0.015 (3)−0.034 (4)
C810.056 (4)0.071 (5)0.075 (5)0.006 (4)−0.035 (4)−0.041 (4)
C820.049 (4)0.042 (4)0.071 (5)0.003 (3)−0.029 (3)−0.021 (4)
C830.059 (4)0.043 (4)0.051 (4)0.001 (3)−0.019 (3)−0.017 (3)
C840.058 (4)0.039 (4)0.051 (4)0.009 (3)−0.028 (3)−0.023 (3)
C850.029 (3)0.036 (3)0.031 (3)0.004 (2)−0.005 (2)−0.020 (3)
C860.042 (4)0.083 (5)0.069 (4)0.021 (3)−0.027 (3)−0.053 (4)
C870.068 (5)0.088 (5)0.067 (4)0.010 (4)−0.033 (4)−0.053 (4)
C880.059 (4)0.052 (4)0.057 (4)0.003 (3)−0.008 (3)−0.038 (3)
C890.052 (4)0.047 (4)0.056 (4)0.025 (3)−0.008 (3)−0.031 (3)
C900.037 (3)0.044 (4)0.038 (3)0.009 (3)−0.010 (2)−0.018 (3)
C610.035 (3)0.039 (4)0.046 (3)0.006 (3)−0.012 (3)−0.030 (3)
C620.046 (4)0.048 (4)0.083 (5)0.004 (3)−0.022 (3)−0.033 (4)
C630.050 (4)0.077 (6)0.099 (6)−0.016 (4)−0.026 (4)−0.029 (5)
C640.090 (6)0.042 (4)0.083 (5)−0.011 (4)−0.031 (4)−0.030 (4)
C650.077 (5)0.040 (4)0.067 (4)0.007 (4)−0.022 (4)−0.032 (4)
C660.047 (3)0.034 (4)0.048 (3)0.007 (3)−0.013 (3)−0.022 (3)
C670.026 (3)0.022 (3)0.040 (3)0.006 (2)−0.013 (2)−0.011 (3)
C680.044 (3)0.034 (4)0.053 (4)−0.009 (3)0.001 (3)−0.022 (3)
C690.063 (4)0.066 (5)0.048 (4)0.005 (4)−0.007 (3)−0.034 (4)
C700.057 (4)0.064 (5)0.062 (5)0.017 (4)−0.024 (3)−0.043 (4)
C710.043 (4)0.042 (4)0.077 (5)0.004 (3)−0.032 (3)−0.029 (4)
C720.030 (3)0.044 (4)0.039 (3)0.002 (3)−0.014 (2)−0.010 (3)
C730.033 (3)0.034 (3)0.044 (3)0.011 (2)−0.015 (2)−0.028 (3)
C740.044 (3)0.045 (4)0.053 (3)0.015 (3)−0.023 (3)−0.037 (3)
C750.060 (4)0.050 (4)0.076 (5)0.029 (3)−0.046 (4)−0.045 (4)
C760.064 (4)0.050 (4)0.067 (4)0.022 (3)−0.043 (4)−0.029 (4)
C770.064 (4)0.074 (5)0.042 (4)0.016 (4)−0.018 (3)−0.021 (4)
C780.047 (4)0.062 (4)0.053 (4)0.026 (3)−0.023 (3)−0.029 (3)
Si70.0222 (7)0.0313 (9)0.0310 (8)0.0079 (6)−0.0080 (6)−0.0162 (7)
Si80.0242 (8)0.0279 (9)0.0442 (9)0.0078 (6)−0.0136 (6)−0.0203 (7)
O80.044 (2)0.037 (2)0.039 (2)0.0120 (18)−0.0152 (17)−0.0194 (18)
O70.0291 (19)0.041 (2)0.044 (2)0.0128 (16)−0.0168 (16)−0.0214 (18)
C1090.025 (3)0.028 (3)0.023 (3)0.003 (2)0.001 (2)−0.006 (2)
C1100.041 (3)0.068 (5)0.070 (4)0.009 (3)−0.023 (3)−0.048 (4)
C1110.079 (5)0.080 (5)0.071 (5)0.004 (4)−0.025 (4)−0.056 (4)
C1120.063 (4)0.048 (4)0.054 (4)0.010 (3)−0.002 (3)−0.035 (3)
C1130.060 (4)0.058 (4)0.056 (4)0.031 (3)−0.014 (3)−0.035 (4)
C1140.047 (4)0.053 (4)0.039 (3)0.018 (3)−0.010 (3)−0.022 (3)
C1150.023 (3)0.038 (3)0.040 (3)0.005 (2)−0.009 (2)−0.028 (3)
C1160.071 (5)0.048 (4)0.098 (5)−0.013 (4)−0.059 (4)0.001 (4)
C1170.089 (6)0.066 (5)0.129 (7)−0.019 (4)−0.073 (5)−0.020 (5)
C1180.053 (4)0.045 (4)0.063 (4)−0.011 (3)−0.015 (3)−0.027 (4)
C1190.053 (4)0.037 (4)0.048 (4)−0.007 (3)−0.020 (3)−0.009 (3)
C1200.044 (3)0.053 (4)0.040 (3)−0.003 (3)−0.021 (3)−0.014 (3)
C910.029 (3)0.038 (4)0.053 (3)0.012 (2)−0.013 (3)−0.031 (3)
C920.040 (4)0.038 (4)0.097 (5)0.011 (3)−0.027 (3)−0.032 (4)
C930.039 (4)0.055 (5)0.114 (6)0.003 (3)−0.029 (4)−0.031 (5)
C940.039 (4)0.044 (4)0.086 (5)−0.008 (3)−0.009 (3)−0.019 (4)
C950.082 (5)0.028 (4)0.051 (4)0.002 (3)−0.017 (3)−0.021 (3)
C960.040 (3)0.032 (3)0.045 (3)−0.004 (3)−0.015 (3)−0.018 (3)
C970.021 (3)0.018 (3)0.042 (3)0.007 (2)−0.014 (2)−0.010 (2)
C980.031 (3)0.024 (3)0.039 (3)0.007 (2)−0.015 (2)−0.012 (3)
C990.036 (3)0.023 (3)0.056 (4)0.010 (2)−0.023 (3)−0.018 (3)
C1000.050 (4)0.042 (4)0.050 (4)0.023 (3)−0.028 (3)−0.028 (3)
C1010.045 (3)0.043 (4)0.037 (3)0.008 (3)−0.010 (3)−0.018 (3)
C1020.038 (3)0.034 (3)0.043 (3)0.004 (3)−0.009 (3)−0.019 (3)
C1030.029 (3)0.027 (3)0.050 (3)0.002 (2)−0.015 (2)−0.023 (3)
C1040.033 (3)0.043 (3)0.047 (3)0.010 (3)−0.022 (3)−0.030 (3)
C1050.044 (3)0.042 (4)0.068 (4)0.023 (3)−0.033 (3)−0.042 (3)
C1060.057 (4)0.038 (4)0.061 (4)0.012 (3)−0.037 (3)−0.021 (3)
C1070.047 (4)0.069 (5)0.045 (4)0.007 (3)−0.022 (3)−0.015 (3)
C1080.034 (3)0.054 (4)0.046 (3)0.021 (3)−0.015 (3)−0.032 (3)
Si1—O11.605 (3)Si5—O51.627 (3)
Si1—O21.643 (4)Si5—O61.612 (3)
Si1—C191.861 (5)Si5—C791.870 (6)
Si1—C251.856 (6)Si5—C851.855 (5)
Si2—O11.625 (3)Si6—O51.631 (3)
Si2—C11.872 (5)Si6—C611.856 (5)
Si2—C71.860 (5)Si6—C671.866 (6)
Si2—C131.868 (6)Si6—C731.863 (5)
O2—H20.8400O6—H6A0.8400
C19—C241.398 (7)C79—C841.382 (7)
C19—C201.402 (7)C79—C801.399 (8)
C20—C211.388 (8)C80—C811.383 (8)
C20—H200.9500C80—H800.9500
C21—C221.358 (8)C81—C821.375 (8)
C21—H210.9500C81—H810.9500
C22—C231.370 (9)C82—C831.373 (8)
C22—H220.9500C82—H820.9500
C23—C241.395 (8)C83—C841.381 (8)
C23—H230.9500C83—H830.9500
C24—H240.9500C84—H840.9500
C25—C301.378 (8)C85—C861.394 (7)
C25—C261.400 (7)C85—C901.398 (7)
C26—C271.406 (9)C86—C871.394 (9)
C26—H260.9500C86—H860.9500
C27—C281.367 (9)C87—C881.367 (8)
C27—H270.9500C87—H870.9500
C28—C291.355 (8)C88—C891.359 (8)
C28—H280.9500C88—H880.9500
C29—C301.383 (9)C89—C901.398 (8)
C29—H290.9500C89—H890.9500
C30—H300.9500C90—H900.9500
C1—C61.381 (7)C61—C621.389 (7)
C1—C21.402 (7)C61—C661.413 (7)
C2—C31.381 (8)C62—C631.384 (9)
C2—H2A0.9500C62—H620.9500
C3—C41.360 (8)C63—C641.369 (9)
C3—H30.9500C63—H630.9500
C4—C51.358 (8)C64—C651.373 (8)
C4—H40.9500C64—H640.9500
C5—C61.375 (8)C65—C661.373 (8)
C5—H50.9500C65—H650.9500
C6—H60.9500C66—H660.9500
C7—C121.398 (8)C67—C681.399 (7)
C7—C81.399 (8)C67—C721.399 (7)
C8—C91.424 (8)C68—C691.383 (8)
C8—H80.9500C68—H680.9500
C9—C101.397 (9)C69—C701.361 (9)
C9—H90.9500C69—H690.9500
C10—C111.377 (9)C70—C711.381 (8)
C10—H100.9500C70—H700.9500
C11—C121.372 (8)C71—C721.384 (8)
C11—H110.9500C71—H710.9500
C12—H120.9500C72—H720.9500
C13—C181.380 (7)C73—C741.390 (7)
C13—C141.409 (7)C73—C781.407 (7)
C14—C151.381 (8)C74—C751.385 (7)
C14—H140.9500C74—H740.9500
C15—C161.376 (8)C75—C761.360 (8)
C15—H150.9500C75—H750.9500
C16—C171.378 (8)C76—C771.371 (8)
C16—H160.9500C76—H760.9500
C17—C181.391 (8)C77—C781.392 (7)
C17—H170.9500C77—H770.9500
C18—H180.9500C78—H780.9500
Si3—O31.608 (3)Si7—O71.631 (3)
Si3—O41.648 (3)Si7—O81.610 (3)
Si3—C491.860 (5)Si7—C1091.842 (5)
Si3—C551.851 (5)Si7—C1151.859 (5)
Si4—O31.636 (3)Si8—O71.632 (3)
Si4—C311.864 (5)Si8—C911.859 (5)
Si4—C371.866 (6)Si8—C971.865 (5)
Si4—C431.868 (5)Si8—C1031.873 (5)
O4—H4A0.8400O8—H8A0.8400
C49—C501.387 (7)C109—C1101.390 (7)
C49—C541.393 (7)C109—C1141.392 (7)
C50—C511.392 (8)C110—C1111.399 (9)
C50—H500.9500C110—H1100.9500
C51—C521.354 (8)C111—C1121.360 (8)
C51—H510.9500C111—H1110.9500
C52—C531.370 (7)C112—C1131.368 (8)
C52—H520.9500C112—H1120.9500
C53—C541.398 (7)C113—C1141.399 (8)
C53—H530.9500C113—H1130.9500
C54—H540.9500C114—H1140.9500
C55—C601.372 (8)C115—C1201.378 (7)
C55—C561.391 (7)C115—C1161.386 (7)
C56—C571.376 (9)C116—C1171.369 (9)
C56—H560.9500C116—H1160.9500
C57—C581.384 (10)C117—C1181.385 (8)
C57—H570.9500C117—H1170.9500
C58—C591.372 (10)C118—C1191.345 (8)
C58—H580.9500C118—H1180.9500
C59—C601.380 (10)C119—C1201.381 (8)
C59—H590.9500C119—H1190.9500
C60—H600.9500C120—H1200.9500
C31—C321.380 (7)C91—C961.386 (7)
C31—C361.408 (7)C91—C921.400 (7)
C32—C331.381 (8)C92—C931.371 (8)
C32—H320.9500C92—H920.9500
C33—C341.381 (8)C93—C941.399 (8)
C33—H330.9500C93—H930.9500
C34—C351.377 (8)C94—C951.370 (8)
C34—H340.9500C94—H940.9500
C35—C361.378 (8)C95—C961.379 (7)
C35—H350.9500C95—H950.9500
C36—H360.9500C96—H960.9500
C37—C421.392 (7)C97—C981.391 (7)
C37—C381.394 (7)C97—C1021.393 (7)
C38—C391.408 (9)C98—C991.392 (7)
C38—H380.9500C98—H980.9500
C39—C401.383 (9)C99—C1001.383 (7)
C39—H390.9500C99—H990.9500
C40—C411.357 (8)C100—C1011.380 (8)
C40—H400.9500C100—H1000.9500
C41—C421.376 (8)C101—C1021.379 (8)
C41—H410.9500C101—H1010.9500
C42—H420.9500C102—H1020.9500
C43—C441.373 (9)C103—C1081.390 (7)
C43—C481.373 (8)C103—C1041.400 (7)
C44—C451.394 (10)C104—C1051.389 (7)
C44—H440.9500C104—H1040.9500
C45—C461.372 (12)C105—C1061.379 (8)
C45—H450.9500C105—H1050.9500
C46—C471.329 (12)C106—C1071.370 (8)
C46—H460.9500C106—H1060.9500
C47—C481.387 (9)C107—C1081.383 (7)
C47—H470.9500C107—H1070.9500
C48—H480.9500C108—H1080.9500
O1—Si1—O2104.17 (18)O6—Si5—O5112.03 (19)
O1—Si1—C25109.1 (2)O6—Si5—C85106.6 (2)
O2—Si1—C25111.2 (2)O5—Si5—C85106.0 (2)
O1—Si1—C19110.9 (2)O6—Si5—C79111.8 (2)
O2—Si1—C19109.2 (2)O5—Si5—C79108.5 (2)
C25—Si1—C19112.1 (2)C85—Si5—C79111.8 (2)
O1—Si2—C7112.3 (2)O5—Si6—C61109.1 (2)
O1—Si2—C13108.5 (2)O5—Si6—C73105.4 (2)
C7—Si2—C13109.1 (3)C61—Si6—C73113.6 (2)
O1—Si2—C1108.6 (2)O5—Si6—C67110.4 (2)
C7—Si2—C1108.2 (2)C61—Si6—C67107.8 (2)
C13—Si2—C1110.1 (2)C73—Si6—C67110.5 (2)
Si1—O2—H2109.5Si5—O6—H6A109.5
Si1—O1—Si2169.5 (2)Si5—O5—Si6149.0 (2)
C24—C19—C20116.3 (5)C84—C79—C80115.5 (5)
C24—C19—Si1122.2 (4)C84—C79—Si5120.8 (4)
C20—C19—Si1121.5 (4)C80—C79—Si5123.7 (4)
C21—C20—C19121.4 (6)C81—C80—C79122.2 (6)
C21—C20—H20119.3C81—C80—H80118.9
C19—C20—H20119.3C79—C80—H80118.9
C22—C21—C20120.8 (6)C82—C81—C80120.1 (6)
C22—C21—H21119.6C82—C81—H81120.0
C20—C21—H21119.6C80—C81—H81120.0
C21—C22—C23120.0 (6)C83—C82—C81119.2 (6)
C21—C22—H22120.0C83—C82—H82120.4
C23—C22—H22120.0C81—C82—H82120.4
C22—C23—C24119.9 (6)C82—C83—C84119.9 (6)
C22—C23—H23120.1C82—C83—H83120.0
C24—C23—H23120.1C84—C83—H83120.0
C23—C24—C19121.7 (6)C83—C84—C79123.0 (6)
C23—C24—H24119.1C83—C84—H84118.5
C19—C24—H24119.1C79—C84—H84118.5
C30—C25—C26115.7 (5)C86—C85—C90116.8 (5)
C30—C25—Si1121.4 (4)C86—C85—Si5123.4 (4)
C26—C25—Si1122.8 (4)C90—C85—Si5119.8 (4)
C25—C26—C27121.4 (6)C87—C86—C85121.5 (5)
C25—C26—H26119.3C87—C86—H86119.3
C27—C26—H26119.3C85—C86—H86119.3
C28—C27—C26119.6 (6)C88—C87—C86120.3 (6)
C28—C27—H27120.2C88—C87—H87119.8
C26—C27—H27120.2C86—C87—H87119.8
C29—C28—C27120.3 (6)C89—C88—C87119.6 (6)
C29—C28—H28119.8C89—C88—H88120.2
C27—C28—H28119.8C87—C88—H88120.2
C28—C29—C30119.7 (6)C88—C89—C90120.9 (5)
C28—C29—H29120.1C88—C89—H89119.5
C30—C29—H29120.1C90—C89—H89119.5
C25—C30—C29123.2 (6)C89—C90—C85120.8 (5)
C25—C30—H30118.4C89—C90—H90119.6
C29—C30—H30118.4C85—C90—H90119.6
C6—C1—C2116.6 (5)C62—C61—C66116.0 (5)
C6—C1—Si2120.9 (4)C62—C61—Si6123.5 (4)
C2—C1—Si2122.5 (4)C66—C61—Si6120.4 (4)
C3—C2—C1121.6 (5)C63—C62—C61121.3 (6)
C3—C2—H2A119.2C63—C62—H62119.4
C1—C2—H2A119.2C61—C62—H62119.4
C4—C3—C2119.9 (5)C64—C63—C62121.7 (6)
C4—C3—H3120.1C64—C63—H63119.2
C2—C3—H3120.1C62—C63—H63119.2
C5—C4—C3119.5 (5)C63—C64—C65118.3 (6)
C5—C4—H4120.3C63—C64—H64120.8
C3—C4—H4120.3C65—C64—H64120.8
C4—C5—C6121.4 (5)C64—C65—C66120.9 (6)
C4—C5—H5119.3C64—C65—H65119.5
C6—C5—H5119.3C66—C65—H65119.5
C5—C6—C1121.0 (5)C65—C66—C61121.8 (5)
C5—C6—H6119.5C65—C66—H66119.1
C1—C6—H6119.5C61—C66—H66119.1
C12—C7—C8118.6 (5)C68—C67—C72115.8 (5)
C12—C7—Si2121.3 (5)C68—C67—Si6123.4 (4)
C8—C7—Si2119.5 (5)C72—C67—Si6120.8 (4)
C7—C8—C9119.9 (6)C69—C68—C67122.3 (5)
C7—C8—H8120.1C69—C68—H68118.8
C9—C8—H8120.1C67—C68—H68118.8
C10—C9—C8118.6 (7)C70—C69—C68120.0 (6)
C10—C9—H9120.7C70—C69—H69120.0
C8—C9—H9120.7C68—C69—H69120.0
C11—C10—C9121.4 (6)C69—C70—C71120.1 (6)
C11—C10—H10119.3C69—C70—H70120.0
C9—C10—H10119.3C71—C70—H70120.0
C12—C11—C10119.4 (7)C70—C71—C72119.7 (6)
C12—C11—H11120.3C70—C71—H71120.2
C10—C11—H11120.3C72—C71—H71120.2
C11—C12—C7122.0 (6)C71—C72—C67122.1 (5)
C11—C12—H12119.0C71—C72—H72118.9
C7—C12—H12119.0C67—C72—H72118.9
C18—C13—C14116.5 (5)C74—C73—C78116.5 (5)
C18—C13—Si2121.6 (4)C74—C73—Si6122.6 (4)
C14—C13—Si2121.9 (4)C78—C73—Si6120.9 (4)
C15—C14—C13121.6 (6)C75—C74—C73121.6 (5)
C15—C14—H14119.2C75—C74—H74119.2
C13—C14—H14119.2C73—C74—H74119.2
C16—C15—C14120.6 (6)C76—C75—C74120.7 (5)
C16—C15—H15119.7C76—C75—H75119.7
C14—C15—H15119.7C74—C75—H75119.7
C15—C16—C17118.8 (6)C75—C76—C77119.9 (5)
C15—C16—H16120.6C75—C76—H76120.1
C17—C16—H16120.6C77—C76—H76120.1
C16—C17—C18120.6 (6)C76—C77—C78120.0 (6)
C16—C17—H17119.7C76—C77—H77120.0
C18—C17—H17119.7C78—C77—H77120.0
C13—C18—C17121.9 (5)C77—C78—C73121.3 (5)
C13—C18—H18119.1C77—C78—H78119.4
C17—C18—H18119.1C73—C78—H78119.4
O3—Si3—O4105.95 (17)O8—Si7—O7113.08 (18)
O3—Si3—C55109.9 (2)O8—Si7—C109106.2 (2)
O4—Si3—C55109.0 (2)O7—Si7—C109106.6 (2)
O3—Si3—C49110.2 (2)O8—Si7—C115111.2 (2)
O4—Si3—C49106.2 (2)O7—Si7—C115107.6 (2)
C55—Si3—C49115.1 (2)C109—Si7—C115112.1 (2)
O3—Si4—C31106.6 (2)O7—Si8—C91110.1 (2)
O3—Si4—C37108.1 (2)O7—Si8—C97110.42 (19)
C31—Si4—C37113.9 (2)C91—Si8—C97109.1 (2)
O3—Si4—C43110.2 (2)O7—Si8—C103106.7 (2)
C31—Si4—C43107.9 (2)C91—Si8—C103111.1 (2)
C37—Si4—C43110.2 (2)C97—Si8—C103109.4 (2)
Si3—O4—H4A109.5Si7—O8—H8A109.5
Si3—O3—Si4161.2 (2)Si7—O7—Si8145.1 (2)
C50—C49—C54116.3 (5)C110—C109—C114116.5 (5)
C50—C49—Si3121.7 (4)C110—C109—Si7123.7 (4)
C54—C49—Si3122.0 (4)C114—C109—Si7119.7 (4)
C49—C50—C51121.6 (5)C109—C110—C111122.0 (6)
C49—C50—H50119.2C109—C110—H110119.0
C51—C50—H50119.2C111—C110—H110119.0
C52—C51—C50120.8 (5)C112—C111—C110119.6 (6)
C52—C51—H51119.6C112—C111—H111120.2
C50—C51—H51119.6C110—C111—H111120.2
C51—C52—C53119.7 (5)C111—C112—C113120.5 (6)
C51—C52—H52120.1C111—C112—H112119.7
C53—C52—H52120.1C113—C112—H112119.7
C52—C53—C54119.6 (5)C112—C113—C114119.7 (6)
C52—C53—H53120.2C112—C113—H113120.2
C54—C53—H53120.2C114—C113—H113120.2
C49—C54—C53121.9 (5)C109—C114—C113121.7 (6)
C49—C54—H54119.0C109—C114—H114119.2
C53—C54—H54119.0C113—C114—H114119.2
C60—C55—C56116.9 (5)C120—C115—C116115.9 (5)
C60—C55—Si3122.7 (4)C120—C115—Si7122.4 (4)
C56—C55—Si3120.3 (4)C116—C115—Si7121.7 (4)
C57—C56—C55122.5 (7)C117—C116—C115121.4 (6)
C57—C56—H56118.8C117—C116—H116119.3
C55—C56—H56118.8C115—C116—H116119.3
C56—C57—C58118.9 (7)C116—C117—C118120.8 (6)
C56—C57—H57120.6C116—C117—H117119.6
C58—C57—H57120.6C118—C117—H117119.6
C59—C58—C57119.8 (7)C119—C118—C117118.9 (6)
C59—C58—H58120.1C119—C118—H118120.5
C57—C58—H58120.1C117—C118—H118120.5
C58—C59—C60120.0 (7)C118—C119—C120119.8 (5)
C58—C59—H59120.0C118—C119—H119120.1
C60—C59—H59120.0C120—C119—H119120.1
C55—C60—C59121.9 (6)C115—C120—C119123.1 (5)
C55—C60—H60119.1C115—C120—H120118.4
C59—C60—H60119.1C119—C120—H120118.4
C32—C31—C36116.7 (5)C96—C91—C92117.7 (5)
C32—C31—Si4122.8 (4)C96—C91—Si8122.0 (4)
C36—C31—Si4120.3 (4)C92—C91—Si8120.3 (4)
C31—C32—C33122.2 (5)C93—C92—C91121.3 (6)
C31—C32—H32118.9C93—C92—H92119.4
C33—C32—H32118.9C91—C92—H92119.4
C32—C33—C34120.0 (5)C92—C93—C94119.2 (6)
C32—C33—H33120.0C92—C93—H93120.4
C34—C33—H33120.0C94—C93—H93120.4
C35—C34—C33119.2 (5)C95—C94—C93120.4 (6)
C35—C34—H34120.4C95—C94—H94119.8
C33—C34—H34120.4C93—C94—H94119.8
C34—C35—C36120.6 (5)C94—C95—C96119.5 (6)
C34—C35—H35119.7C94—C95—H95120.3
C36—C35—H35119.7C96—C95—H95120.3
C35—C36—C31121.3 (5)C95—C96—C91121.6 (5)
C35—C36—H36119.4C95—C96—H96119.2
C31—C36—H36119.4C91—C96—H96119.2
C42—C37—C38116.6 (5)C98—C97—C102116.2 (5)
C42—C37—Si4122.6 (4)C98—C97—Si8120.1 (4)
C38—C37—Si4120.8 (4)C102—C97—Si8123.7 (4)
C37—C38—C39121.8 (6)C97—C98—C99122.7 (5)
C37—C38—H38119.1C97—C98—H98118.6
C39—C38—H38119.1C99—C98—H98118.6
C40—C39—C38119.3 (6)C100—C99—C98119.4 (5)
C40—C39—H39120.4C100—C99—H99120.3
C38—C39—H39120.4C98—C99—H99120.3
C41—C40—C39118.8 (6)C101—C100—C99118.9 (6)
C41—C40—H40120.6C101—C100—H100120.5
C39—C40—H40120.6C99—C100—H100120.5
C40—C41—C42122.3 (6)C102—C101—C100121.0 (5)
C40—C41—H41118.8C102—C101—H101119.5
C42—C41—H41118.8C100—C101—H101119.5
C41—C42—C37121.0 (5)C101—C102—C97121.8 (5)
C41—C42—H42119.5C101—C102—H102119.1
C37—C42—H42119.5C97—C102—H102119.1
C44—C43—C48116.6 (6)C108—C103—C104117.4 (5)
C44—C43—Si4120.1 (5)C108—C103—Si8122.4 (4)
C48—C43—Si4123.2 (5)C104—C103—Si8120.2 (4)
C43—C44—C45120.7 (8)C105—C104—C103120.7 (5)
C43—C44—H44119.7C105—C104—H104119.6
C45—C44—H44119.7C103—C104—H104119.6
C46—C45—C44120.6 (9)C106—C105—C104120.2 (5)
C46—C45—H45119.7C106—C105—H105119.9
C44—C45—H45119.7C104—C105—H105119.9
C47—C46—C45119.4 (8)C107—C106—C105120.0 (5)
C47—C46—H46120.3C107—C106—H106120.0
C45—C46—H46120.3C105—C106—H106120.0
C46—C47—C48120.2 (8)C106—C107—C108120.0 (6)
C46—C47—H47119.9C106—C107—H107120.0
C48—C47—H47119.9C108—C107—H107120.0
C43—C48—C47122.5 (8)C107—C108—C103121.7 (5)
C43—C48—H48118.8C107—C108—H108119.1
C47—C48—H48118.8C103—C108—H108119.1
O2—Si1—O1—Si2156.0 (15)O6—Si5—O5—Si6−33.0 (6)
C25—Si1—O1—Si2−85.2 (16)C85—Si5—O5—Si6−148.9 (5)
C19—Si1—O1—Si238.7 (16)C79—Si5—O5—Si690.9 (5)
C7—Si2—O1—Si120.3 (16)C61—Si6—O5—Si592.5 (5)
C13—Si2—O1—Si1−100.4 (16)C73—Si6—O5—Si5−145.2 (5)
C1—Si2—O1—Si1139.9 (15)C67—Si6—O5—Si5−25.8 (6)
O1—Si1—C19—C24−75.4 (4)O6—Si5—C79—C84−165.6 (4)
O2—Si1—C19—C24170.4 (4)O5—Si5—C79—C8470.3 (4)
C25—Si1—C19—C2446.7 (5)C85—Si5—C79—C84−46.2 (4)
O1—Si1—C19—C20105.7 (4)O6—Si5—C79—C8015.2 (5)
O2—Si1—C19—C20−8.5 (5)O5—Si5—C79—C80−108.8 (4)
C25—Si1—C19—C20−132.2 (4)C85—Si5—C79—C80134.6 (4)
C24—C19—C20—C21−0.1 (7)C84—C79—C80—C811.9 (8)
Si1—C19—C20—C21178.9 (4)Si5—C79—C80—C81−178.9 (4)
C19—C20—C21—C22−0.4 (8)C79—C80—C81—C82−0.4 (9)
C20—C21—C22—C231.2 (8)C80—C81—C82—C83−1.3 (9)
C21—C22—C23—C24−1.5 (9)C81—C82—C83—C841.4 (9)
C22—C23—C24—C190.9 (9)C82—C83—C84—C790.2 (9)
C20—C19—C24—C23−0.2 (8)C80—C79—C84—C83−1.8 (8)
Si1—C19—C24—C23−179.1 (4)Si5—C79—C84—C83179.0 (4)
O1—Si1—C25—C30−36.8 (5)O6—Si5—C85—C86−134.3 (5)
O2—Si1—C25—C3077.5 (5)O5—Si5—C85—C86−14.7 (5)
C19—Si1—C25—C30−160.0 (5)C79—Si5—C85—C86103.3 (5)
O1—Si1—C25—C26142.1 (5)O6—Si5—C85—C9045.9 (4)
O2—Si1—C25—C26−103.6 (5)O5—Si5—C85—C90165.4 (4)
C19—Si1—C25—C2618.9 (5)C79—Si5—C85—C90−76.6 (4)
C30—C25—C26—C27−1.2 (8)C90—C85—C86—C870.3 (9)
Si1—C25—C26—C27179.8 (5)Si5—C85—C86—C87−179.6 (5)
C25—C26—C27—C28−0.1 (9)C85—C86—C87—C88−0.5 (10)
C26—C27—C28—C29−0.4 (10)C86—C87—C88—C89−0.1 (10)
C27—C28—C29—C302.2 (11)C87—C88—C89—C901.0 (9)
C26—C25—C30—C293.1 (9)C88—C89—C90—C85−1.3 (9)
Si1—C25—C30—C29−177.9 (5)C86—C85—C90—C890.6 (8)
C28—C29—C30—C25−3.8 (10)Si5—C85—C90—C89−179.5 (4)
O1—Si2—C1—C647.1 (5)O5—Si6—C61—C62152.4 (5)
C7—Si2—C1—C6169.3 (4)C73—Si6—C61—C6235.1 (6)
C13—Si2—C1—C6−71.5 (5)C67—Si6—C61—C62−87.7 (5)
O1—Si2—C1—C2−135.5 (4)O5—Si6—C61—C66−31.3 (5)
C7—Si2—C1—C2−13.3 (5)C73—Si6—C61—C66−148.6 (4)
C13—Si2—C1—C2105.9 (5)C67—Si6—C61—C6688.6 (5)
C6—C1—C2—C3−1.1 (9)C66—C61—C62—C63−0.8 (9)
Si2—C1—C2—C3−178.6 (5)Si6—C61—C62—C63175.6 (6)
C1—C2—C3—C41.4 (9)C61—C62—C63—C640.5 (11)
C2—C3—C4—C5−1.7 (10)C62—C63—C64—C650.2 (11)
C3—C4—C5—C61.8 (11)C63—C64—C65—C66−0.7 (10)
C4—C5—C6—C1−1.6 (11)C64—C65—C66—C610.4 (10)
C2—C1—C6—C51.2 (9)C62—C61—C66—C650.4 (8)
Si2—C1—C6—C5178.8 (5)Si6—C61—C66—C65−176.2 (5)
O1—Si2—C7—C12−135.9 (5)O5—Si6—C67—C68120.3 (4)
C13—Si2—C7—C12−15.6 (6)C61—Si6—C67—C681.2 (5)
C1—Si2—C7—C12104.3 (5)C73—Si6—C67—C68−123.5 (4)
O1—Si2—C7—C852.5 (6)O5—Si6—C67—C72−58.3 (4)
C13—Si2—C7—C8172.8 (5)C61—Si6—C67—C72−177.4 (4)
C1—Si2—C7—C8−67.4 (5)C73—Si6—C67—C7257.9 (4)
C12—C7—C8—C92.3 (9)C72—C67—C68—C690.4 (8)
Si2—C7—C8—C9174.2 (5)Si6—C67—C68—C69−178.3 (4)
C7—C8—C9—C10−1.3 (10)C67—C68—C69—C70−0.9 (9)
C8—C9—C10—C110.8 (12)C68—C69—C70—C710.9 (9)
C9—C10—C11—C12−1.2 (12)C69—C70—C71—C72−0.4 (8)
C10—C11—C12—C72.3 (10)C70—C71—C72—C67−0.1 (8)
C8—C7—C12—C11−2.9 (9)C68—C67—C72—C710.1 (7)
Si2—C7—C12—C11−174.6 (5)Si6—C67—C72—C71178.8 (4)
O1—Si2—C13—C1835.2 (5)O5—Si6—C73—C74165.2 (4)
C7—Si2—C13—C18−87.4 (4)C61—Si6—C73—C74−75.4 (5)
C1—Si2—C13—C18153.9 (4)C67—Si6—C73—C7445.9 (5)
O1—Si2—C13—C14−145.8 (4)O5—Si6—C73—C78−11.6 (5)
C7—Si2—C13—C1491.5 (5)C61—Si6—C73—C78107.8 (5)
C1—Si2—C13—C14−27.1 (5)C67—Si6—C73—C78−130.9 (5)
C18—C13—C14—C152.3 (7)C78—C73—C74—C75−0.6 (8)
Si2—C13—C14—C15−176.7 (4)Si6—C73—C74—C75−177.5 (4)
C13—C14—C15—C16−1.3 (9)C73—C74—C75—C761.9 (9)
C14—C15—C16—C170.5 (9)C74—C75—C76—C77−2.7 (10)
C15—C16—C17—C18−0.7 (8)C75—C76—C77—C782.1 (10)
C14—C13—C18—C17−2.6 (7)C76—C77—C78—C73−0.8 (10)
Si2—C13—C18—C17176.4 (4)C74—C73—C78—C770.0 (9)
C16—C17—C18—C131.9 (8)Si6—C73—C78—C77177.0 (5)
O4—Si3—O3—Si4−153.8 (8)O8—Si7—O7—Si8−27.5 (5)
C55—Si3—O3—Si488.6 (8)C109—Si7—O7—Si8−143.8 (4)
C49—Si3—O3—Si4−39.4 (9)C115—Si7—O7—Si895.7 (4)
C31—Si4—O3—Si3−151.4 (8)C91—Si8—O7—Si792.4 (4)
C37—Si4—O3—Si385.9 (8)C97—Si8—O7—Si7−28.2 (5)
C43—Si4—O3—Si3−34.5 (9)C103—Si8—O7—Si7−147.0 (4)
O3—Si3—C49—C5053.4 (5)O8—Si7—C109—C110−128.3 (5)
O4—Si3—C49—C50167.7 (4)O7—Si7—C109—C110−7.4 (5)
C55—Si3—C49—C50−71.6 (5)C115—Si7—C109—C110110.1 (5)
O3—Si3—C49—C54−124.5 (4)O8—Si7—C109—C11453.0 (4)
O4—Si3—C49—C54−10.2 (5)O7—Si7—C109—C114173.9 (4)
C55—Si3—C49—C54110.5 (4)C115—Si7—C109—C114−68.6 (4)
C54—C49—C50—C51−0.5 (8)C114—C109—C110—C111−0.2 (8)
Si3—C49—C50—C51−178.5 (5)Si7—C109—C110—C111−179.0 (5)
C49—C50—C51—C52−1.2 (9)C109—C110—C111—C1121.0 (10)
C50—C51—C52—C531.8 (9)C110—C111—C112—C113−2.0 (10)
C51—C52—C53—C54−0.8 (8)C111—C112—C113—C1142.2 (10)
C50—C49—C54—C531.5 (7)C110—C109—C114—C1130.4 (8)
Si3—C49—C54—C53179.5 (4)Si7—C109—C114—C113179.2 (4)
C52—C53—C54—C49−0.9 (8)C112—C113—C114—C109−1.4 (9)
O3—Si3—C55—C607.2 (6)O8—Si7—C115—C120154.1 (4)
O4—Si3—C55—C60−108.5 (5)O7—Si7—C115—C12029.8 (5)
C49—Si3—C55—C60132.4 (5)C109—Si7—C115—C120−87.2 (5)
O3—Si3—C55—C56−178.1 (4)O8—Si7—C115—C116−29.1 (6)
O4—Si3—C55—C5666.2 (5)O7—Si7—C115—C116−153.5 (5)
C49—Si3—C55—C56−52.9 (5)C109—Si7—C115—C11689.6 (6)
C60—C55—C56—C57−2.8 (9)C120—C115—C116—C117−0.8 (11)
Si3—C55—C56—C57−177.9 (5)Si7—C115—C116—C117−177.8 (7)
C55—C56—C57—C580.4 (10)C115—C116—C117—C1180.6 (13)
C56—C57—C58—C590.8 (11)C116—C117—C118—C119−0.1 (12)
C57—C58—C59—C600.4 (12)C117—C118—C119—C120−0.1 (10)
C56—C55—C60—C594.0 (10)C116—C115—C120—C1190.6 (9)
Si3—C55—C60—C59179.0 (6)Si7—C115—C120—C119177.5 (5)
C58—C59—C60—C55−3.0 (12)C118—C119—C120—C115−0.1 (10)
O3—Si4—C31—C32−6.4 (5)O7—Si8—C91—C96−55.1 (5)
C37—Si4—C31—C32112.6 (5)C97—Si8—C91—C9666.3 (5)
C43—Si4—C31—C32−124.7 (5)C103—Si8—C91—C96−173.0 (4)
O3—Si4—C31—C36168.4 (5)O7—Si8—C91—C92125.6 (5)
C37—Si4—C31—C36−72.5 (5)C97—Si8—C91—C92−113.1 (5)
C43—Si4—C31—C3650.1 (5)C103—Si8—C91—C927.6 (6)
C36—C31—C32—C33−0.1 (9)C96—C91—C92—C93−3.8 (9)
Si4—C31—C32—C33174.9 (5)Si8—C91—C92—C93175.5 (5)
C31—C32—C33—C34−0.8 (10)C91—C92—C93—C94−1.4 (11)
C32—C33—C34—C351.9 (10)C92—C93—C94—C955.4 (11)
C33—C34—C35—C36−2.2 (10)C93—C94—C95—C96−4.0 (10)
C34—C35—C36—C311.3 (11)C94—C95—C96—C91−1.4 (9)
C32—C31—C36—C35−0.2 (9)C92—C91—C96—C955.2 (8)
Si4—C31—C36—C35−175.3 (5)Si8—C91—C96—C95−174.1 (4)
O3—Si4—C37—C428.2 (5)O7—Si8—C97—C98−51.2 (4)
C31—Si4—C37—C42−110.0 (4)C91—Si8—C97—C98−172.4 (3)
C43—Si4—C37—C42128.6 (4)C103—Si8—C97—C9865.9 (4)
O3—Si4—C37—C38−170.8 (4)O7—Si8—C97—C102129.6 (4)
C31—Si4—C37—C3871.0 (5)C91—Si8—C97—C1028.4 (5)
C43—Si4—C37—C38−50.4 (5)C103—Si8—C97—C102−113.3 (4)
C42—C37—C38—C393.9 (8)C102—C97—C98—C990.7 (7)
Si4—C37—C38—C39−177.0 (5)Si8—C97—C98—C99−178.6 (3)
C37—C38—C39—C40−1.8 (9)C97—C98—C99—C100−0.4 (7)
C38—C39—C40—C41−0.7 (10)C98—C99—C100—C101−0.4 (7)
C39—C40—C41—C420.8 (9)C99—C100—C101—C1020.9 (7)
C40—C41—C42—C371.5 (8)C100—C101—C102—C97−0.6 (8)
C38—C37—C42—C41−3.8 (8)C98—C97—C102—C101−0.1 (7)
Si4—C37—C42—C41177.2 (4)Si8—C97—C102—C101179.1 (4)
O3—Si4—C43—C44−80.0 (5)O7—Si8—C103—C108−19.1 (5)
C31—Si4—C43—C4436.0 (6)C91—Si8—C103—C108100.9 (5)
C37—Si4—C43—C44160.9 (5)C97—Si8—C103—C108−138.5 (5)
O3—Si4—C43—C4897.7 (5)O7—Si8—C103—C104158.6 (4)
C31—Si4—C43—C48−146.3 (5)C91—Si8—C103—C104−81.4 (5)
C37—Si4—C43—C48−21.4 (6)C97—Si8—C103—C10439.2 (5)
C48—C43—C44—C45−1.9 (10)C108—C103—C104—C105−1.4 (8)
Si4—C43—C44—C45175.9 (6)Si8—C103—C104—C105−179.2 (4)
C43—C44—C45—C461.3 (13)C103—C104—C105—C1062.4 (8)
C44—C45—C46—C471.4 (14)C104—C105—C106—C107−2.5 (9)
C45—C46—C47—C48−3.3 (13)C105—C106—C107—C1081.5 (9)
C44—C43—C48—C470.0 (10)C106—C107—C108—C103−0.5 (9)
Si4—C43—C48—C47−177.8 (5)C104—C103—C108—C1070.4 (8)
C46—C47—C48—C432.7 (12)Si8—C103—C108—C107178.2 (4)
D—H···AD—HH···AD···AD—H···A
O6—H6A···O20.842.032.785 (5)149
O8—H8A···O4i0.841.942.735 (5)158
O2—H2···Cg(C67-C72)0.842.663.355 (5)142
O4—H4A···Cg(C97-C102)0.842.613.249 (5)134
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
O6—H6A⋯O20.842.032.785 (5)149
O8—H8A⋯O4i0.841.942.735 (5)158
O2—H2⋯Cg(C67–C72)0.842.663.355 (5)142
O4—H4ACg(C97–C102)0.842.613.249 (5)134

Symmetry code: (i) .

  1 in total

1.  1-Hydr-oxy-1,1,3,3,3-penta-phenyl-disiloxane, [Si(2)O(OH)(Ph)(5)], at 100 K.

Authors:  Ana C Coelho; Tatiana R Amarante; Jacek Klinowski; Isabel S Gonçalves; Filipe A Almeida Paz
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2007-12-12
  1 in total
  1 in total

1.  1-Hydr-oxy-1,1,3,3,3-penta-phenyl-disiloxane, [Si(2)O(OH)(Ph)(5)], at 100 K.

Authors:  Ana C Coelho; Tatiana R Amarante; Jacek Klinowski; Isabel S Gonçalves; Filipe A Almeida Paz
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2007-12-12
  1 in total

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