Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018349/bt6679sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018349/bt66792sup2.hkl |
CCDC reference: 277207
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.005 Å
- R factor = 0.055
- wR factor = 0.164
- Data-to-parameter ratio = 17.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.90 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si2' PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: P3 (Nicolet, 1987); cell refinement: P3; data reduction: XDISK (Nicolet, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.
C22H34Si2 | F(000) = 1552 |
Mr = 354.67 | Dx = 1.079 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 10.485 (4) Å | Cell parameters from 50 reflections |
b = 33.972 (8) Å | θ = 10–11° |
c = 12.544 (4) Å | µ = 0.16 mm−1 |
β = 102.12 (3)° | T = 173 K |
V = 4369 (2) Å3 | Tablet, colourless |
Z = 8 | 0.7 × 0.5 × 0.2 mm |
Nicolet R3 diffractometer | Rint = 0.031 |
Radiation source: fine-focus sealed tube | θmax = 25.1°, θmin = 3.1° |
Graphite monochromator | h = −12→0 |
ω scans | k = −40→0 |
7846 measured reflections | l = −14→14 |
7710 independent reflections | 3 standard reflections every 147 reflections |
4194 reflections with I > 2σ(I) | intensity decay: 5% |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.065P)2 + 3.2193P] where P = (Fo2 + 2Fc2)/3 |
7710 reflections | (Δ/σ)max = 0.001 |
445 parameters | Δρmax = 0.34 e Å−3 |
0 restraints | Δρmin = −0.28 e Å−3 |
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. Contact distances: 2.8024 (0.0046) C3 - C14 2.7781 (0.0048) C6 - C11 2.7954 (0.0048) C3' - C14' 2.7783 (0.0048) C6' - C11' Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 8.9850 (0.0135) x - 15.8767 (0.0736) y - 0.4089 (0.0183) z = 0.8245 (0.0139) * -0.0026 (0.0017) C12 * 0.0026 (0.0017) C13 * -0.0026 (0.0017) C15 * 0.0026 (0.0017) C16 - 0.1443 (0.0052) C11 - 0.1520 (0.0050) C14 Rms deviation of fitted atoms = 0.0026 8.6150 (0.0141) x + 18.4481 (0.0539) y - 0.0395 (0.0276) z = 3.3990 (0.0203) Angle to previous plane (with approximate e.s.d.) = 5.41 (0.29) * 0.0030 (0.0017) C12' * -0.0030 (0.0017) C13' * 0.0029 (0.0017) C15' * -0.0029 (0.0017) C16' 0.1460 (0.0052) C11' 0.1414 (0.0052) C14' Rms deviation of fitted atoms = 0.0030 |
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. |
x | y | z | Uiso*/Ueq | ||
Si1 | 0.21787 (10) | 0.13255 (3) | 0.31606 (9) | 0.0390 (3) | |
Si2 | 0.04543 (10) | 0.20939 (3) | 0.58075 (9) | 0.0381 (3) | |
C1 | −0.0955 (4) | 0.04026 (11) | 0.3708 (3) | 0.0435 (10) | |
H1A | −0.0801 | 0.0335 | 0.2978 | 0.052* | |
H1B | −0.1150 | 0.0156 | 0.4063 | 0.052* | |
C2 | 0.0314 (3) | 0.05967 (10) | 0.4412 (3) | 0.0362 (9) | |
H2A | 0.0393 | 0.0521 | 0.5185 | 0.043* | |
H2B | 0.1086 | 0.0493 | 0.4166 | 0.043* | |
C3 | 0.0313 (3) | 0.10417 (10) | 0.4331 (3) | 0.0286 (8) | |
C4 | 0.0419 (3) | 0.12341 (10) | 0.3273 (3) | 0.0320 (8) | |
H4 | 0.0065 | 0.1039 | 0.2690 | 0.038* | |
C5 | −0.0478 (3) | 0.15866 (10) | 0.3052 (3) | 0.0307 (8) | |
H5 | −0.0695 | 0.1684 | 0.2327 | 0.037* | |
C6 | −0.0984 (3) | 0.17694 (10) | 0.3808 (3) | 0.0296 (8) | |
C7 | −0.0510 (3) | 0.16749 (10) | 0.5001 (3) | 0.0318 (8) | |
H7 | −0.1329 | 0.1662 | 0.5290 | 0.038* | |
C8 | 0.0012 (3) | 0.12584 (10) | 0.5131 (3) | 0.0298 (8) | |
H8 | 0.0136 | 0.1143 | 0.5834 | 0.036* | |
C9 | −0.2157 (3) | 0.20361 (11) | 0.3482 (3) | 0.0396 (9) | |
H9A | −0.2256 | 0.2107 | 0.2703 | 0.048* | |
H9B | −0.2001 | 0.2282 | 0.3914 | 0.048* | |
C10 | −0.3466 (4) | 0.18414 (12) | 0.3656 (4) | 0.0465 (11) | |
H10A | −0.3612 | 0.1912 | 0.4387 | 0.056* | |
H10B | −0.4209 | 0.1943 | 0.3104 | 0.056* | |
C11 | −0.3393 (3) | 0.14001 (12) | 0.3559 (3) | 0.0387 (9) | |
C12 | −0.3179 (3) | 0.11659 (11) | 0.4485 (3) | 0.0394 (9) | |
H12 | −0.3466 | 0.1253 | 0.5115 | 0.047* | |
C13 | −0.2551 (3) | 0.08068 (11) | 0.4498 (3) | 0.0362 (9) | |
H13 | −0.2421 | 0.0648 | 0.5135 | 0.043* | |
C14 | −0.2106 (3) | 0.06757 (11) | 0.3585 (3) | 0.0353 (9) | |
C15 | −0.2574 (3) | 0.08718 (11) | 0.2610 (3) | 0.0404 (10) | |
H15 | −0.2455 | 0.0759 | 0.1944 | 0.048* | |
C16 | −0.3211 (3) | 0.12294 (12) | 0.2593 (3) | 0.0400 (10) | |
H16 | −0.3526 | 0.1359 | 0.1918 | 0.048* | |
C17 | 0.3140 (4) | 0.15582 (15) | 0.4415 (4) | 0.0619 (13) | |
H17A | 0.3080 | 0.1396 | 0.5050 | 0.074* | |
H17B | 0.2793 | 0.1821 | 0.4501 | 0.074* | |
H17C | 0.4055 | 0.1580 | 0.4357 | 0.074* | |
C18 | 0.2172 (5) | 0.16533 (14) | 0.1977 (4) | 0.0633 (13) | |
H18A | 0.1630 | 0.1537 | 0.1321 | 0.076* | |
H18B | 0.3066 | 0.1685 | 0.1870 | 0.076* | |
H18C | 0.1818 | 0.1911 | 0.2114 | 0.076* | |
C19 | 0.2980 (4) | 0.08496 (13) | 0.2967 (4) | 0.0569 (12) | |
H19A | 0.2438 | 0.0705 | 0.2361 | 0.068* | |
H19B | 0.3085 | 0.0693 | 0.3635 | 0.068* | |
H19C | 0.3838 | 0.0901 | 0.2802 | 0.068* | |
C20 | 0.1802 (4) | 0.19004 (13) | 0.6887 (4) | 0.0582 (13) | |
H20A | 0.2347 | 0.1722 | 0.6560 | 0.070* | |
H20B | 0.1435 | 0.1757 | 0.7431 | 0.070* | |
H20C | 0.2334 | 0.2120 | 0.7241 | 0.070* | |
C21 | 0.1076 (4) | 0.24473 (12) | 0.4899 (4) | 0.0565 (12) | |
H21A | 0.1472 | 0.2301 | 0.4377 | 0.068* | |
H21B | 0.1733 | 0.2619 | 0.5340 | 0.068* | |
H21C | 0.0352 | 0.2607 | 0.4503 | 0.068* | |
C22 | −0.0684 (4) | 0.23575 (13) | 0.6525 (4) | 0.0561 (12) | |
H22A | −0.1454 | 0.2444 | 0.5992 | 0.067* | |
H22B | −0.0241 | 0.2587 | 0.6908 | 0.067* | |
H22C | −0.0953 | 0.2180 | 0.7052 | 0.067* | |
Si1' | 0.57710 (11) | 0.18088 (3) | 0.86757 (10) | 0.0457 (3) | |
Si2' | 0.83606 (10) | 0.06454 (4) | 0.86098 (10) | 0.0426 (3) | |
C1' | 0.2841 (4) | 0.09502 (13) | 0.9757 (3) | 0.0511 (11) | |
H1'1 | 0.2478 | 0.0837 | 1.0358 | 0.061* | |
H1'2 | 0.2313 | 0.1184 | 0.9473 | 0.061* | |
C2' | 0.4298 (3) | 0.10793 (13) | 1.0208 (3) | 0.0432 (10) | |
H2'1 | 0.4309 | 0.1357 | 1.0452 | 0.052* | |
H2'2 | 0.4670 | 0.0916 | 1.0853 | 0.052* | |
C3' | 0.5155 (3) | 0.10408 (11) | 0.9378 (3) | 0.0328 (9) | |
C4' | 0.4929 (3) | 0.13113 (11) | 0.8410 (3) | 0.0347 (9) | |
H4' | 0.3975 | 0.1372 | 0.8263 | 0.042* | |
C5' | 0.5128 (3) | 0.10908 (11) | 0.7409 (3) | 0.0345 (9) | |
H5' | 0.4784 | 0.1206 | 0.6718 | 0.041* | |
C6' | 0.5745 (3) | 0.07511 (11) | 0.7423 (3) | 0.0334 (9) | |
C7' | 0.6527 (3) | 0.05888 (11) | 0.8484 (3) | 0.0341 (9) | |
H7' | 0.6362 | 0.0299 | 0.8452 | 0.041* | |
C8' | 0.5961 (3) | 0.07370 (11) | 0.9424 (3) | 0.0321 (8) | |
H8' | 0.6202 | 0.0602 | 1.0100 | 0.039* | |
C9' | 0.5524 (4) | 0.04854 (12) | 0.6427 (3) | 0.0436 (10) | |
H9'1 | 0.6371 | 0.0372 | 0.6355 | 0.052* | |
H9'2 | 0.5194 | 0.0647 | 0.5770 | 0.052* | |
C10' | 0.4536 (4) | 0.01406 (12) | 0.6467 (3) | 0.0502 (11) | |
H10C | 0.4030 | 0.0087 | 0.5722 | 0.060* | |
H10D | 0.5023 | −0.0101 | 0.6742 | 0.060* | |
C11' | 0.3621 (4) | 0.02463 (11) | 0.7197 (3) | 0.0387 (9) | |
C12' | 0.3796 (4) | 0.00890 (11) | 0.8246 (3) | 0.0405 (10) | |
H12' | 0.4217 | −0.0159 | 0.8398 | 0.049* | |
C13' | 0.3370 (4) | 0.02867 (12) | 0.9063 (3) | 0.0416 (10) | |
H13' | 0.3495 | 0.0173 | 0.9769 | 0.050* | |
C14' | 0.2756 (3) | 0.06512 (12) | 0.8866 (3) | 0.0393 (9) | |
C15' | 0.2352 (3) | 0.07623 (12) | 0.7786 (3) | 0.0411 (10) | |
H15' | 0.1778 | 0.0980 | 0.7605 | 0.049* | |
C16' | 0.2775 (3) | 0.05599 (11) | 0.6962 (3) | 0.0396 (10) | |
H16' | 0.2477 | 0.0639 | 0.6225 | 0.047* | |
C17' | 0.7408 (4) | 0.17711 (14) | 0.9591 (4) | 0.0651 (14) | |
H17D | 0.7826 | 0.2030 | 0.9665 | 0.078* | |
H17E | 0.7946 | 0.1585 | 0.9281 | 0.078* | |
H17F | 0.7315 | 0.1678 | 1.0310 | 0.078* | |
C18' | 0.4789 (5) | 0.21374 (13) | 0.9385 (5) | 0.0751 (15) | |
H18D | 0.3896 | 0.2156 | 0.8953 | 0.090* | |
H18E | 0.5183 | 0.2400 | 0.9468 | 0.090* | |
H18F | 0.4771 | 0.2029 | 1.0105 | 0.090* | |
C19' | 0.5869 (5) | 0.20280 (13) | 0.7342 (4) | 0.0664 (14) | |
H19D | 0.4995 | 0.2039 | 0.6875 | 0.080* | |
H19E | 0.6436 | 0.1866 | 0.6991 | 0.080* | |
H19F | 0.6229 | 0.2295 | 0.7455 | 0.080* | |
C20' | 0.8992 (5) | 0.02048 (16) | 0.8011 (5) | 0.094 (2) | |
H20D | 0.8511 | 0.0169 | 0.7258 | 0.113* | |
H20E | 0.8877 | −0.0028 | 0.8441 | 0.113* | |
H20F | 0.9921 | 0.0241 | 0.8017 | 0.113* | |
C21' | 0.9175 (4) | 0.06862 (17) | 1.0069 (4) | 0.0698 (15) | |
H21D | 0.8871 | 0.0924 | 1.0379 | 0.084* | |
H21E | 1.0122 | 0.0701 | 1.0133 | 0.084* | |
H21F | 0.8962 | 0.0455 | 1.0464 | 0.084* | |
C22' | 0.8750 (4) | 0.10815 (14) | 0.7836 (4) | 0.0605 (13) | |
H22D | 0.9672 | 0.1150 | 0.8084 | 0.073* | |
H22E | 0.8205 | 0.1304 | 0.7959 | 0.073* | |
H22F | 0.8576 | 0.1019 | 0.7056 | 0.073* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Si1 | 0.0350 (6) | 0.0410 (6) | 0.0444 (7) | 0.0013 (5) | 0.0160 (5) | 0.0005 (5) |
Si2 | 0.0403 (6) | 0.0317 (6) | 0.0408 (6) | −0.0024 (5) | 0.0051 (5) | −0.0082 (5) |
C1 | 0.042 (2) | 0.032 (2) | 0.053 (3) | −0.0035 (18) | 0.0026 (19) | −0.0071 (19) |
C2 | 0.035 (2) | 0.028 (2) | 0.045 (2) | −0.0012 (16) | 0.0059 (17) | 0.0008 (17) |
C3 | 0.0234 (17) | 0.0292 (19) | 0.031 (2) | −0.0040 (15) | 0.0003 (15) | 0.0018 (16) |
C4 | 0.0295 (19) | 0.034 (2) | 0.031 (2) | −0.0016 (16) | 0.0047 (15) | −0.0029 (17) |
C5 | 0.0282 (19) | 0.033 (2) | 0.030 (2) | 0.0001 (16) | 0.0023 (15) | 0.0062 (17) |
C6 | 0.0289 (18) | 0.0242 (19) | 0.035 (2) | −0.0041 (15) | 0.0047 (16) | 0.0040 (16) |
C7 | 0.0291 (19) | 0.034 (2) | 0.032 (2) | 0.0001 (16) | 0.0054 (15) | −0.0026 (16) |
C8 | 0.0287 (18) | 0.033 (2) | 0.0246 (19) | −0.0028 (15) | −0.0005 (15) | 0.0033 (16) |
C9 | 0.034 (2) | 0.031 (2) | 0.051 (3) | 0.0040 (17) | 0.0032 (18) | 0.0055 (19) |
C10 | 0.031 (2) | 0.047 (3) | 0.061 (3) | 0.0086 (18) | 0.0074 (19) | 0.006 (2) |
C11 | 0.0213 (18) | 0.044 (2) | 0.049 (3) | −0.0015 (16) | 0.0031 (17) | 0.002 (2) |
C12 | 0.030 (2) | 0.045 (2) | 0.045 (2) | −0.0069 (18) | 0.0134 (17) | 0.001 (2) |
C13 | 0.0311 (19) | 0.036 (2) | 0.041 (2) | −0.0075 (17) | 0.0063 (17) | 0.0075 (18) |
C14 | 0.0316 (19) | 0.031 (2) | 0.041 (2) | −0.0133 (17) | 0.0017 (17) | −0.0042 (18) |
C15 | 0.037 (2) | 0.044 (2) | 0.037 (2) | −0.0107 (19) | 0.0025 (18) | −0.0108 (19) |
C16 | 0.033 (2) | 0.045 (2) | 0.037 (2) | −0.0083 (18) | −0.0058 (17) | 0.0067 (19) |
C17 | 0.035 (2) | 0.081 (4) | 0.072 (3) | −0.010 (2) | 0.017 (2) | −0.019 (3) |
C18 | 0.068 (3) | 0.062 (3) | 0.072 (3) | 0.009 (3) | 0.041 (3) | 0.010 (3) |
C19 | 0.050 (3) | 0.053 (3) | 0.074 (3) | 0.009 (2) | 0.027 (2) | 0.000 (2) |
C20 | 0.056 (3) | 0.051 (3) | 0.058 (3) | 0.000 (2) | −0.010 (2) | −0.013 (2) |
C21 | 0.065 (3) | 0.045 (3) | 0.060 (3) | −0.017 (2) | 0.014 (2) | −0.010 (2) |
C22 | 0.063 (3) | 0.048 (3) | 0.059 (3) | 0.001 (2) | 0.016 (2) | −0.020 (2) |
Si1' | 0.0444 (7) | 0.0340 (6) | 0.0547 (8) | −0.0090 (5) | 0.0010 (6) | −0.0045 (6) |
Si2' | 0.0281 (5) | 0.0508 (7) | 0.0496 (7) | −0.0010 (5) | 0.0099 (5) | −0.0046 (6) |
C1' | 0.038 (2) | 0.067 (3) | 0.051 (3) | −0.009 (2) | 0.017 (2) | −0.011 (2) |
C2' | 0.037 (2) | 0.054 (3) | 0.039 (2) | −0.0074 (19) | 0.0089 (18) | −0.010 (2) |
C3' | 0.0264 (18) | 0.044 (2) | 0.027 (2) | −0.0094 (17) | 0.0031 (15) | −0.0045 (17) |
C4' | 0.0257 (18) | 0.036 (2) | 0.040 (2) | −0.0018 (16) | 0.0007 (16) | −0.0006 (18) |
C5' | 0.036 (2) | 0.037 (2) | 0.028 (2) | −0.0108 (18) | −0.0007 (16) | 0.0035 (17) |
C6' | 0.0286 (19) | 0.040 (2) | 0.032 (2) | −0.0105 (17) | 0.0080 (16) | −0.0022 (17) |
C7' | 0.0284 (19) | 0.036 (2) | 0.038 (2) | −0.0035 (16) | 0.0071 (16) | 0.0027 (17) |
C8' | 0.0259 (18) | 0.041 (2) | 0.028 (2) | −0.0076 (17) | 0.0003 (15) | 0.0043 (17) |
C9' | 0.046 (2) | 0.050 (3) | 0.038 (2) | −0.010 (2) | 0.0149 (19) | −0.007 (2) |
C10' | 0.057 (3) | 0.049 (3) | 0.045 (3) | −0.017 (2) | 0.010 (2) | −0.016 (2) |
C11' | 0.039 (2) | 0.040 (2) | 0.035 (2) | −0.0173 (18) | 0.0032 (17) | −0.0073 (19) |
C12' | 0.038 (2) | 0.032 (2) | 0.048 (3) | −0.0130 (17) | 0.0029 (19) | 0.0035 (19) |
C13' | 0.038 (2) | 0.051 (3) | 0.035 (2) | −0.018 (2) | 0.0052 (18) | 0.007 (2) |
C14' | 0.0259 (19) | 0.050 (3) | 0.041 (2) | −0.0109 (18) | 0.0047 (17) | −0.004 (2) |
C15' | 0.0247 (19) | 0.041 (2) | 0.055 (3) | −0.0063 (17) | 0.0033 (18) | 0.000 (2) |
C16' | 0.033 (2) | 0.046 (2) | 0.035 (2) | −0.0138 (18) | −0.0059 (17) | 0.0027 (19) |
C17' | 0.054 (3) | 0.058 (3) | 0.074 (3) | −0.016 (2) | −0.009 (2) | −0.005 (3) |
C18' | 0.081 (4) | 0.045 (3) | 0.095 (4) | −0.005 (3) | 0.011 (3) | −0.021 (3) |
C19' | 0.078 (3) | 0.043 (3) | 0.074 (3) | −0.022 (2) | 0.009 (3) | 0.005 (2) |
C20' | 0.046 (3) | 0.083 (4) | 0.153 (6) | 0.011 (3) | 0.019 (3) | −0.045 (4) |
C21' | 0.035 (2) | 0.113 (4) | 0.060 (3) | 0.003 (3) | 0.005 (2) | 0.016 (3) |
C22' | 0.044 (3) | 0.085 (4) | 0.057 (3) | −0.018 (2) | 0.021 (2) | 0.001 (3) |
Si1—C18 | 1.855 (4) | Si1'—C19' | 1.854 (5) |
Si1—C17 | 1.858 (4) | Si1'—C17' | 1.858 (4) |
Si1—C19 | 1.861 (4) | Si1'—C18' | 1.866 (5) |
Si1—C4 | 1.905 (4) | Si1'—C4' | 1.903 (4) |
Si2—C20 | 1.860 (4) | Si2'—C21' | 1.855 (5) |
Si2—C21 | 1.865 (4) | Si2'—C20' | 1.858 (5) |
Si2—C22 | 1.867 (4) | Si2'—C22' | 1.863 (5) |
Si2—C7 | 1.909 (4) | Si2'—C7' | 1.905 (4) |
C1—C14 | 1.504 (5) | C1'—C14' | 1.499 (5) |
C1—C2 | 1.578 (5) | C1'—C2' | 1.576 (5) |
C1—H1A | 0.9900 | C1'—H1'1 | 0.9900 |
C1—H1B | 0.9900 | C1'—H1'2 | 0.9900 |
C2—C3 | 1.515 (5) | C2'—C3' | 1.518 (5) |
C2—H2A | 0.9900 | C2'—H2'1 | 0.9900 |
C2—H2B | 0.9900 | C2'—H2'2 | 0.9900 |
C3—C8 | 1.335 (5) | C3'—C8' | 1.328 (5) |
C3—C4 | 1.504 (5) | C3'—C4' | 1.502 (5) |
C4—C5 | 1.512 (5) | C4'—C5' | 1.513 (5) |
C4—H4 | 1.0000 | C4'—H4' | 1.0000 |
C5—C6 | 1.334 (5) | C5'—C6' | 1.321 (5) |
C5—H5 | 0.9500 | C5'—H5' | 0.9500 |
C6—C7 | 1.509 (5) | C6'—C7' | 1.513 (5) |
C6—C9 | 1.513 (5) | C6'—C9' | 1.519 (5) |
C7—C8 | 1.514 (5) | C7'—C8' | 1.514 (5) |
C7—H7 | 1.0000 | C7'—H7' | 1.0000 |
C8—H8 | 0.9500 | C8'—H8' | 0.9500 |
C9—C10 | 1.579 (5) | C9'—C10' | 1.572 (5) |
C9—H9A | 0.9900 | C9'—H9'1 | 0.9900 |
C9—H9B | 0.9900 | C9'—H9'2 | 0.9900 |
C10—C11 | 1.507 (5) | C10'—C11' | 1.503 (5) |
C10—H10A | 0.9900 | C10'—H10C | 0.9900 |
C10—H10B | 0.9900 | C10'—H10D | 0.9900 |
C11—C12 | 1.387 (5) | C11'—C16' | 1.378 (5) |
C11—C16 | 1.392 (5) | C11'—C12' | 1.396 (5) |
C12—C13 | 1.385 (5) | C12'—C13' | 1.376 (5) |
C12—H12 | 0.9500 | C12'—H12' | 0.9500 |
C13—C14 | 1.398 (5) | C13'—C14' | 1.393 (5) |
C13—H13 | 0.9500 | C13'—H13' | 0.9500 |
C14—C15 | 1.389 (5) | C14'—C15' | 1.385 (5) |
C15—C16 | 1.385 (5) | C15'—C16' | 1.389 (5) |
C15—H15 | 0.9500 | C15'—H15' | 0.9500 |
C16—H16 | 0.9500 | C16'—H16' | 0.9500 |
C17—H17A | 0.9800 | C17'—H17D | 0.9800 |
C17—H17B | 0.9800 | C17'—H17E | 0.9800 |
C17—H17C | 0.9800 | C17'—H17F | 0.9800 |
C18—H18A | 0.9800 | C18'—H18D | 0.9800 |
C18—H18B | 0.9800 | C18'—H18E | 0.9800 |
C18—H18C | 0.9800 | C18'—H18F | 0.9800 |
C19—H19A | 0.9800 | C19'—H19D | 0.9800 |
C19—H19B | 0.9800 | C19'—H19E | 0.9800 |
C19—H19C | 0.9800 | C19'—H19F | 0.9800 |
C20—H20A | 0.9800 | C20'—H20D | 0.9800 |
C20—H20B | 0.9800 | C20'—H20E | 0.9800 |
C20—H20C | 0.9800 | C20'—H20F | 0.9800 |
C21—H21A | 0.9800 | C21'—H21D | 0.9800 |
C21—H21B | 0.9800 | C21'—H21E | 0.9800 |
C21—H21C | 0.9800 | C21'—H21F | 0.9800 |
C22—H22A | 0.9800 | C22'—H22D | 0.9800 |
C22—H22B | 0.9800 | C22'—H22E | 0.9800 |
C22—H22C | 0.9800 | C22'—H22F | 0.9800 |
C18—Si1—C17 | 109.4 (2) | C19'—Si1'—C17' | 111.5 (2) |
C18—Si1—C19 | 110.1 (2) | C19'—Si1'—C18' | 109.3 (2) |
C17—Si1—C19 | 107.5 (2) | C17'—Si1'—C18' | 106.1 (2) |
C18—Si1—C4 | 108.43 (19) | C19'—Si1'—C4' | 108.07 (19) |
C17—Si1—C4 | 111.62 (18) | C17'—Si1'—C4' | 112.41 (19) |
C19—Si1—C4 | 109.79 (18) | C18'—Si1'—C4' | 109.4 (2) |
C20—Si2—C21 | 111.3 (2) | C21'—Si2'—C20' | 109.3 (3) |
C20—Si2—C22 | 106.4 (2) | C21'—Si2'—C22' | 110.4 (2) |
C21—Si2—C22 | 109.1 (2) | C20'—Si2'—C22' | 107.1 (3) |
C20—Si2—C7 | 111.06 (18) | C21'—Si2'—C7' | 109.69 (19) |
C21—Si2—C7 | 111.77 (18) | C20'—Si2'—C7' | 108.9 (2) |
C22—Si2—C7 | 106.97 (18) | C22'—Si2'—C7' | 111.38 (19) |
C14—C1—C2 | 111.3 (3) | C14'—C1'—C2' | 111.0 (3) |
C14—C1—H1A | 109.4 | C14'—C1'—H1'1 | 109.4 |
C2—C1—H1A | 109.4 | C2'—C1'—H1'1 | 109.4 |
C14—C1—H1B | 109.4 | C14'—C1'—H1'2 | 109.4 |
C2—C1—H1B | 109.4 | C2'—C1'—H1'2 | 109.4 |
H1A—C1—H1B | 108.0 | H1'1—C1'—H1'2 | 108.0 |
C3—C2—C1 | 113.0 (3) | C3'—C2'—C1' | 113.5 (3) |
C3—C2—H2A | 109.0 | C3'—C2'—H2'1 | 108.9 |
C1—C2—H2A | 109.0 | C1'—C2'—H2'1 | 108.9 |
C3—C2—H2B | 109.0 | C3'—C2'—H2'2 | 108.9 |
C1—C2—H2B | 109.0 | C1'—C2'—H2'2 | 108.9 |
H2A—C2—H2B | 107.8 | H2'1—C2'—H2'2 | 107.7 |
C8—C3—C4 | 119.8 (3) | C8'—C3'—C4' | 120.1 (3) |
C8—C3—C2 | 119.8 (3) | C8'—C3'—C2' | 120.0 (3) |
C4—C3—C2 | 119.6 (3) | C4'—C3'—C2' | 119.1 (3) |
C3—C4—C5 | 110.3 (3) | C3'—C4'—C5' | 110.0 (3) |
C3—C4—Si1 | 112.9 (2) | C3'—C4'—Si1' | 114.4 (2) |
C5—C4—Si1 | 115.6 (2) | C5'—C4'—Si1' | 116.4 (3) |
C3—C4—H4 | 105.7 | C3'—C4'—H4' | 104.9 |
C5—C4—H4 | 105.7 | C5'—C4'—H4' | 104.9 |
Si1—C4—H4 | 105.7 | Si1'—C4'—H4' | 104.9 |
C6—C5—C4 | 124.3 (3) | C6'—C5'—C4' | 125.0 (3) |
C6—C5—H5 | 117.8 | C6'—C5'—H5' | 117.5 |
C4—C5—H5 | 117.8 | C4'—C5'—H5' | 117.5 |
C5—C6—C7 | 120.6 (3) | C5'—C6'—C7' | 120.2 (3) |
C5—C6—C9 | 120.6 (3) | C5'—C6'—C9' | 121.2 (3) |
C7—C6—C9 | 118.4 (3) | C7'—C6'—C9' | 117.9 (3) |
C6—C7—C8 | 110.0 (3) | C6'—C7'—C8' | 109.6 (3) |
C6—C7—Si2 | 113.2 (2) | C6'—C7'—Si2' | 112.8 (2) |
C8—C7—Si2 | 120.0 (2) | C8'—C7'—Si2' | 117.1 (2) |
C6—C7—H7 | 103.9 | C6'—C7'—H7' | 105.4 |
C8—C7—H7 | 103.9 | C8'—C7'—H7' | 105.4 |
Si2—C7—H7 | 103.9 | Si2'—C7'—H7' | 105.4 |
C3—C8—C7 | 124.9 (3) | C3'—C8'—C7' | 125.1 (3) |
C3—C8—H8 | 117.5 | C3'—C8'—H8' | 117.5 |
C7—C8—H8 | 117.5 | C7'—C8'—H8' | 117.5 |
C6—C9—C10 | 113.1 (3) | C6'—C9'—C10' | 113.9 (3) |
C6—C9—H9A | 109.0 | C6'—C9'—H9'1 | 108.8 |
C10—C9—H9A | 109.0 | C10'—C9'—H9'1 | 108.8 |
C6—C9—H9B | 109.0 | C6'—C9'—H9'2 | 108.8 |
C10—C9—H9B | 109.0 | C10'—C9'—H9'2 | 108.8 |
H9A—C9—H9B | 107.8 | H9'1—C9'—H9'2 | 107.7 |
C11—C10—C9 | 110.2 (3) | C11'—C10'—C9' | 110.5 (3) |
C11—C10—H10A | 109.6 | C11'—C10'—H10C | 109.5 |
C9—C10—H10A | 109.6 | C9'—C10'—H10C | 109.5 |
C11—C10—H10B | 109.6 | C11'—C10'—H10D | 109.5 |
C9—C10—H10B | 109.6 | C9'—C10'—H10D | 109.5 |
H10A—C10—H10B | 108.1 | H10C—C10'—H10D | 108.1 |
C12—C11—C16 | 117.5 (4) | C16'—C11'—C12' | 116.7 (4) |
C12—C11—C10 | 120.3 (4) | C16'—C11'—C10' | 121.3 (4) |
C16—C11—C10 | 120.2 (4) | C12'—C11'—C10' | 120.5 (4) |
C13—C12—C11 | 120.6 (4) | C13'—C12'—C11' | 121.0 (4) |
C13—C12—H12 | 119.7 | C13'—C12'—H12' | 119.5 |
C11—C12—H12 | 119.7 | C11'—C12'—H12' | 119.5 |
C12—C13—C14 | 120.7 (4) | C12'—C13'—C14' | 120.8 (4) |
C12—C13—H13 | 119.7 | C12'—C13'—H13' | 119.6 |
C14—C13—H13 | 119.7 | C14'—C13'—H13' | 119.6 |
C15—C14—C13 | 116.9 (4) | C15'—C14'—C13' | 116.7 (4) |
C15—C14—C1 | 121.0 (4) | C15'—C14'—C1' | 120.2 (4) |
C13—C14—C1 | 120.7 (3) | C13'—C14'—C1' | 121.2 (4) |
C16—C15—C14 | 120.9 (4) | C14'—C15'—C16' | 120.9 (4) |
C16—C15—H15 | 119.5 | C14'—C15'—H15' | 119.5 |
C14—C15—H15 | 119.5 | C16'—C15'—H15' | 119.5 |
C15—C16—C11 | 120.4 (4) | C11'—C16'—C15' | 121.0 (4) |
C15—C16—H16 | 119.8 | C11'—C16'—H16' | 119.5 |
C11—C16—H16 | 119.8 | C15'—C16'—H16' | 119.5 |
Si1—C17—H17A | 109.5 | Si1'—C17'—H17D | 109.5 |
Si1—C17—H17B | 109.5 | Si1'—C17'—H17E | 109.5 |
H17A—C17—H17B | 109.5 | H17D—C17'—H17E | 109.5 |
Si1—C17—H17C | 109.5 | Si1'—C17'—H17F | 109.5 |
H17A—C17—H17C | 109.5 | H17D—C17'—H17F | 109.5 |
H17B—C17—H17C | 109.5 | H17E—C17'—H17F | 109.5 |
Si1—C18—H18A | 109.5 | Si1'—C18'—H18D | 109.5 |
Si1—C18—H18B | 109.5 | Si1'—C18'—H18E | 109.5 |
H18A—C18—H18B | 109.5 | H18D—C18'—H18E | 109.5 |
Si1—C18—H18C | 109.5 | Si1'—C18'—H18F | 109.5 |
H18A—C18—H18C | 109.5 | H18D—C18'—H18F | 109.5 |
H18B—C18—H18C | 109.5 | H18E—C18'—H18F | 109.5 |
Si1—C19—H19A | 109.5 | Si1'—C19'—H19D | 109.5 |
Si1—C19—H19B | 109.5 | Si1'—C19'—H19E | 109.5 |
H19A—C19—H19B | 109.5 | H19D—C19'—H19E | 109.5 |
Si1—C19—H19C | 109.5 | Si1'—C19'—H19F | 109.5 |
H19A—C19—H19C | 109.5 | H19D—C19'—H19F | 109.5 |
H19B—C19—H19C | 109.5 | H19E—C19'—H19F | 109.5 |
Si2—C20—H20A | 109.5 | Si2'—C20'—H20D | 109.5 |
Si2—C20—H20B | 109.5 | Si2'—C20'—H20E | 109.5 |
H20A—C20—H20B | 109.5 | H20D—C20'—H20E | 109.5 |
Si2—C20—H20C | 109.5 | Si2'—C20'—H20F | 109.5 |
H20A—C20—H20C | 109.5 | H20D—C20'—H20F | 109.5 |
H20B—C20—H20C | 109.5 | H20E—C20'—H20F | 109.5 |
Si2—C21—H21A | 109.5 | Si2'—C21'—H21D | 109.5 |
Si2—C21—H21B | 109.5 | Si2'—C21'—H21E | 109.5 |
H21A—C21—H21B | 109.5 | H21D—C21'—H21E | 109.5 |
Si2—C21—H21C | 109.5 | Si2'—C21'—H21F | 109.5 |
H21A—C21—H21C | 109.5 | H21D—C21'—H21F | 109.5 |
H21B—C21—H21C | 109.5 | H21E—C21'—H21F | 109.5 |
Si2—C22—H22A | 109.5 | Si2'—C22'—H22D | 109.5 |
Si2—C22—H22B | 109.5 | Si2'—C22'—H22E | 109.5 |
H22A—C22—H22B | 109.5 | H22D—C22'—H22E | 109.5 |
Si2—C22—H22C | 109.5 | Si2'—C22'—H22F | 109.5 |
H22A—C22—H22C | 109.5 | H22D—C22'—H22F | 109.5 |
H22B—C22—H22C | 109.5 | H22E—C22'—H22F | 109.5 |
C14—C1—C2—C3 | −28.4 (5) | C14'—C1'—C2'—C3' | 27.2 (5) |
C1—C2—C3—C8 | 101.0 (4) | C1'—C2'—C3'—C8' | −101.6 (4) |
C1—C2—C3—C4 | −68.4 (4) | C1'—C2'—C3'—C4' | 68.7 (5) |
C8—C3—C4—C5 | −29.7 (4) | C8'—C3'—C4'—C5' | 28.0 (4) |
C2—C3—C4—C5 | 139.8 (3) | C2'—C3'—C4'—C5' | −142.4 (3) |
C8—C3—C4—Si1 | 101.4 (3) | C8'—C3'—C4'—Si1' | −105.3 (3) |
C2—C3—C4—Si1 | −89.2 (3) | C2'—C3'—C4'—Si1' | 84.4 (3) |
C18—Si1—C4—C3 | −168.2 (3) | C19'—Si1'—C4'—C3' | 161.0 (3) |
C17—Si1—C4—C3 | −47.6 (3) | C17'—Si1'—C4'—C3' | 37.5 (3) |
C19—Si1—C4—C3 | 71.5 (3) | C18'—Si1'—C4'—C3' | −80.1 (3) |
C18—Si1—C4—C5 | −39.9 (3) | C19'—Si1'—C4'—C5' | 30.8 (3) |
C17—Si1—C4—C5 | 80.7 (3) | C17'—Si1'—C4'—C5' | −92.6 (3) |
C19—Si1—C4—C5 | −160.2 (3) | C18'—Si1'—C4'—C5' | 149.7 (3) |
C3—C4—C5—C6 | 18.4 (5) | C3'—C4'—C5'—C6' | −17.2 (5) |
Si1—C4—C5—C6 | −111.2 (3) | Si1'—C4'—C5'—C6' | 115.0 (4) |
C4—C5—C6—C7 | 10.3 (5) | C4'—C5'—C6'—C7' | −11.2 (5) |
C4—C5—C6—C9 | −161.9 (3) | C4'—C5'—C6'—C9' | 159.2 (3) |
C5—C6—C7—C8 | −26.8 (4) | C5'—C6'—C7'—C8' | 27.8 (4) |
C9—C6—C7—C8 | 145.5 (3) | C9'—C6'—C7'—C8' | −142.9 (3) |
C5—C6—C7—Si2 | 110.5 (3) | C5'—C6'—C7'—Si2' | −104.6 (3) |
C9—C6—C7—Si2 | −77.1 (3) | C9'—C6'—C7'—Si2' | 84.7 (3) |
C20—Si2—C7—C6 | −144.4 (3) | C21'—Si2'—C7'—C6' | 151.4 (3) |
C21—Si2—C7—C6 | −19.5 (3) | C20'—Si2'—C7'—C6' | −89.1 (4) |
C22—Si2—C7—C6 | 99.8 (3) | C22'—Si2'—C7'—C6' | 28.8 (3) |
C20—Si2—C7—C8 | −11.7 (4) | C21'—Si2'—C7'—C8' | 22.8 (4) |
C21—Si2—C7—C8 | 113.2 (3) | C20'—Si2'—C7'—C8' | 142.3 (3) |
C22—Si2—C7—C8 | −127.5 (3) | C22'—Si2'—C7'—C8' | −99.7 (3) |
C4—C3—C8—C7 | 13.3 (5) | C4'—C3'—C8'—C7' | −11.2 (5) |
C2—C3—C8—C7 | −156.1 (3) | C2'—C3'—C8'—C7' | 159.0 (3) |
C6—C7—C8—C3 | 15.3 (5) | C6'—C7'—C8'—C3' | −17.0 (5) |
Si2—C7—C8—C3 | −118.7 (3) | Si2'—C7'—C8'—C3' | 113.1 (3) |
C5—C6—C9—C10 | 104.0 (4) | C5'—C6'—C9'—C10' | −98.6 (4) |
C7—C6—C9—C10 | −68.4 (4) | C7'—C6'—C9'—C10' | 72.0 (4) |
C6—C9—C10—C11 | −28.2 (5) | C6'—C9'—C10'—C11' | 24.6 (5) |
C9—C10—C11—C12 | 103.5 (4) | C9'—C10'—C11'—C16' | 62.7 (5) |
C9—C10—C11—C16 | −60.3 (5) | C9'—C10'—C11'—C12' | −102.9 (4) |
C16—C11—C12—C13 | 13.2 (5) | C16'—C11'—C12'—C13' | −13.3 (5) |
C10—C11—C12—C13 | −151.1 (3) | C10'—C11'—C12'—C13' | 153.0 (3) |
C11—C12—C13—C14 | 0.8 (5) | C11'—C12'—C13'—C14' | −0.4 (5) |
C12—C13—C14—C15 | −14.3 (5) | C12'—C13'—C14'—C15' | 13.4 (5) |
C12—C13—C14—C1 | 152.1 (3) | C12'—C13'—C14'—C1' | −151.1 (4) |
C2—C1—C14—C15 | 104.9 (4) | C2'—C1'—C14'—C15' | −102.1 (4) |
C2—C1—C14—C13 | −60.9 (5) | C2'—C1'—C14'—C13' | 61.8 (5) |
C13—C14—C15—C16 | 13.8 (5) | C13'—C14'—C15'—C16' | −12.8 (5) |
C1—C14—C15—C16 | −152.5 (3) | C1'—C14'—C15'—C16' | 151.8 (3) |
C14—C15—C16—C11 | 0.1 (5) | C12'—C11'—C16'—C15' | 13.8 (5) |
C12—C11—C16—C15 | −13.7 (5) | C10'—C11'—C16'—C15' | −152.3 (3) |
C10—C11—C16—C15 | 150.6 (3) | C14'—C15'—C16'—C11' | −0.8 (5) |