Triphenylmethylium tetrakis[4-(p-tert-butyldimethylsilyl)-2,3,5,6-tetrafluorophenyl]borate
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803011395/lh6064sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803011395/lh6064Isup2.hkl |
CCDC reference: 217454
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.017 Å
- R factor = 0.079
- wR factor = 0.273
- Data-to-parameter ratio = 19.5
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
RINTA_01 Alert B The value of Rint is greater than 0.15 Rint given 0.182
Author response: The crystal was very weakly diffracting (see Experimental). |
PLAT_213 Alert B Atom C792 has ADP max/min Ratio ........... 4.10 prolate
Author response: This atom is part of a t-butyl group. |
Alert Level C:
RFACR_01 Alert C The value of the weighted R factor is > 0.25 Weighted R factor given 0.273 PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C(79) - C(793) = 1.36 Ang. PLAT_602 Alert C VERY LARGE Solvent Accessible VOID(S) in Structure !
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
3 Alert Level C = Please check
The title compound was synthesized according to a literature procedure (Jia et al., 1997). Comparison of 1H, 13C and 19F NMR data with literature specifications (Jia et al., 1997) confirmed the identity of the synthesized material. Yellow crystals suitable for X-ray analysis were grown during four weeks from a pentane solution under solvothermal conditions. Analytical data: 29Si NMR, 49.6 MHz, CD2Cl2, 330 K, (δ(H3C)2SiHCl): 11.1) δ 5.6.
H atoms were refined with fixed individual displacement parameters [Uiso(H) = 1.2Ueq(C) or 1.5Ueq(Cmethyl)] using a riding model with C—H = 0.95 Å or methyl C—H = 0.98 Å. The percentage of observed data, collected by our diffractometer, was only 13% of the unique data available to a θmax of 25.1°. Inclusion of such a high percentage of essentially unobserved data into the structure refinement restricts the precision of the results. The intensities of the data in general being weak, lead to the higher value for Rint of 0.18.
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991).
C19H15+·C48H60BF16Si4− | F(000) = 5456 |
Mr = 1307.44 | Dx = 1.037 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 23765 reflections |
a = 22.064 (2) Å | θ = 1.4–22.4° |
b = 33.477 (3) Å | µ = 0.14 mm−1 |
c = 22.730 (2) Å | T = 173 K |
β = 93.689 (8)° | Plate, orange |
V = 16754 (3) Å3 | 0.28 × 0.22 × 0.03 mm |
Z = 8 |
STOE IPDS-II two-circle diffractometer | 30915 independent reflections |
Radiation source: fine-focus sealed tube | 3913 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.182 |
ω scans | θmax = 25.5°, θmin = 1.5° |
Absorption correction: empirical (MULABS; Spek, 1990; Blessing, 1995) | h = −26→26 |
Tmin = 0.952, Tmax = 0.990 | k = −40→40 |
142757 measured reflections | l = −27→27 |
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)] = 0.079 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.273 | H-atom parameters constrained |
S = 0.84 | w = 1/[σ2(Fo2) + (0.1144P)2] where P = (Fo2 + 2Fc2)/3 |
30915 reflections | (Δ/σ)max < 0.001 |
1585 parameters | Δρmax = 0.78 e Å−3 |
0 restraints | Δρmin = −0.36 e Å−3 |
C19H15+·C48H60BF16Si4− | V = 16754 (3) Å3 |
Mr = 1307.44 | Z = 8 |
Monoclinic, P21/c | Mo Kα radiation |
a = 22.064 (2) Å | µ = 0.14 mm−1 |
b = 33.477 (3) Å | T = 173 K |
c = 22.730 (2) Å | 0.28 × 0.22 × 0.03 mm |
β = 93.689 (8)° |
STOE IPDS-II two-circle diffractometer | 30915 independent reflections |
Absorption correction: empirical (MULABS; Spek, 1990; Blessing, 1995) | 3913 reflections with I > 2σ(I) |
Tmin = 0.952, Tmax = 0.990 | Rint = 0.182 |
142757 measured reflections |
R[F2 > 2σ(F2)] = 0.079 | 0 restraints |
wR(F2) = 0.273 | H-atom parameters constrained |
S = 0.84 | Δρmax = 0.78 e Å−3 |
30915 reflections | Δρmin = −0.36 e Å−3 |
1585 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
B1 | 0.3755 (6) | 0.7250 (3) | 0.3090 (6) | 0.065 (3) | |
C11 | 0.3528 (4) | 0.7554 (3) | 0.2563 (4) | 0.057 (3) | |
C12 | 0.2939 (5) | 0.7656 (3) | 0.2387 (4) | 0.058 (3) | |
F12 | 0.2471 (2) | 0.74451 (18) | 0.2581 (3) | 0.0719 (17) | |
C13 | 0.2802 (4) | 0.7969 (4) | 0.2007 (5) | 0.068 (3) | |
F13 | 0.2180 (2) | 0.80307 (18) | 0.1883 (3) | 0.0765 (17) | |
C14 | 0.3195 (4) | 0.8213 (3) | 0.1745 (5) | 0.061 (3) | |
C15 | 0.3775 (5) | 0.8108 (3) | 0.1919 (5) | 0.063 (3) | |
F15 | 0.4255 (3) | 0.83159 (19) | 0.1708 (3) | 0.0831 (19) | |
C16 | 0.3928 (4) | 0.7802 (3) | 0.2308 (5) | 0.064 (3) | |
F16 | 0.4553 (2) | 0.77459 (17) | 0.2455 (3) | 0.0691 (16) | |
Si1 | 0.29890 (15) | 0.86721 (10) | 0.12992 (15) | 0.0740 (9) | |
C17 | 0.3536 (5) | 0.8717 (4) | 0.0704 (5) | 0.098 (4) | |
H17A | 0.3951 | 0.8737 | 0.0883 | 0.147* | |
H17B | 0.3440 | 0.8956 | 0.0468 | 0.147* | |
H17C | 0.3503 | 0.8480 | 0.0450 | 0.147* | |
C18 | 0.2230 (5) | 0.8639 (4) | 0.0939 (5) | 0.082 (4) | |
H18A | 0.2142 | 0.8883 | 0.0710 | 0.123* | |
H18B | 0.1932 | 0.8609 | 0.1238 | 0.123* | |
H18C | 0.2207 | 0.8407 | 0.0675 | 0.123* | |
C19 | 0.3013 (5) | 0.9119 (4) | 0.1806 (6) | 0.090 (4) | |
C191 | 0.2781 (8) | 0.9492 (4) | 0.1432 (8) | 0.149 (7) | |
H19A | 0.3056 | 0.9542 | 0.1119 | 0.224* | |
H19B | 0.2770 | 0.9726 | 0.1689 | 0.224* | |
H19C | 0.2372 | 0.9438 | 0.1257 | 0.224* | |
C192 | 0.2589 (7) | 0.9050 (4) | 0.2294 (6) | 0.123 (5) | |
H19D | 0.2719 | 0.8812 | 0.2520 | 0.185* | |
H19E | 0.2174 | 0.9010 | 0.2123 | 0.185* | |
H19F | 0.2599 | 0.9282 | 0.2557 | 0.185* | |
C193 | 0.3644 (6) | 0.9167 (4) | 0.2092 (7) | 0.123 (5) | |
H19G | 0.3931 | 0.9216 | 0.1788 | 0.184* | |
H19H | 0.3760 | 0.8923 | 0.2309 | 0.184* | |
H19I | 0.3652 | 0.9394 | 0.2365 | 0.184* | |
C21 | 0.3987 (5) | 0.7569 (3) | 0.3634 (4) | 0.056 (3) | |
C22 | 0.3559 (4) | 0.7827 (3) | 0.3885 (5) | 0.062 (3) | |
F22 | 0.2956 (2) | 0.77619 (18) | 0.3730 (3) | 0.0753 (17) | |
C23 | 0.3700 (5) | 0.8138 (3) | 0.4260 (5) | 0.062 (3) | |
F23 | 0.3248 (3) | 0.83520 (19) | 0.4449 (3) | 0.0755 (18) | |
C24 | 0.4317 (5) | 0.8237 (3) | 0.4421 (5) | 0.064 (3) | |
C25 | 0.4737 (5) | 0.7986 (3) | 0.4193 (5) | 0.061 (3) | |
F25 | 0.5343 (2) | 0.80470 (18) | 0.4317 (3) | 0.0743 (17) | |
C26 | 0.4578 (5) | 0.7674 (3) | 0.3815 (4) | 0.059 (3) | |
F26 | 0.5050 (3) | 0.74586 (18) | 0.3620 (3) | 0.0721 (17) | |
Si2 | 0.45164 (15) | 0.86988 (10) | 0.48774 (14) | 0.0717 (9) | |
C27 | 0.3956 (5) | 0.8765 (4) | 0.5457 (5) | 0.090 (4) | |
H27A | 0.4065 | 0.9002 | 0.5695 | 0.135* | |
H27B | 0.3963 | 0.8529 | 0.5712 | 0.135* | |
H27C | 0.3548 | 0.8799 | 0.5268 | 0.135* | |
C28 | 0.5303 (5) | 0.8650 (4) | 0.5240 (5) | 0.080 (3) | |
H28A | 0.5597 | 0.8620 | 0.4937 | 0.120* | |
H28B | 0.5322 | 0.8414 | 0.5497 | 0.120* | |
H28C | 0.5402 | 0.8889 | 0.5475 | 0.120* | |
C29 | 0.4515 (7) | 0.9129 (4) | 0.4331 (6) | 0.089 (4) | |
C291 | 0.4700 (7) | 0.9503 (4) | 0.4696 (7) | 0.117 (5) | |
H29A | 0.5110 | 0.9467 | 0.4880 | 0.176* | |
H29B | 0.4413 | 0.9543 | 0.5003 | 0.176* | |
H29C | 0.4693 | 0.9737 | 0.4436 | 0.176* | |
C292 | 0.4973 (7) | 0.9054 (5) | 0.3859 (6) | 0.123 (5) | |
H29D | 0.4858 | 0.8812 | 0.3638 | 0.185* | |
H29E | 0.5380 | 0.9021 | 0.4051 | 0.185* | |
H29F | 0.4971 | 0.9283 | 0.3589 | 0.185* | |
C293 | 0.3856 (6) | 0.9191 (4) | 0.4026 (7) | 0.120 (5) | |
H29G | 0.3729 | 0.8947 | 0.3814 | 0.181* | |
H29H | 0.3861 | 0.9414 | 0.3748 | 0.181* | |
H29I | 0.3571 | 0.9249 | 0.4328 | 0.181* | |
C31 | 0.4294 (4) | 0.6932 (3) | 0.2932 (4) | 0.057 (3) | |
C32 | 0.4555 (5) | 0.6690 (3) | 0.3371 (4) | 0.062 (3) | |
F32 | 0.4433 (3) | 0.67448 (18) | 0.3936 (2) | 0.0719 (17) | |
C33 | 0.4939 (5) | 0.6368 (4) | 0.3251 (5) | 0.069 (3) | |
F33 | 0.5166 (3) | 0.61488 (19) | 0.3721 (2) | 0.0804 (18) | |
C34 | 0.5085 (4) | 0.6271 (3) | 0.2682 (5) | 0.061 (3) | |
C35 | 0.4810 (5) | 0.6506 (3) | 0.2256 (4) | 0.058 (3) | |
F35 | 0.4911 (3) | 0.64455 (18) | 0.1678 (3) | 0.0773 (18) | |
C36 | 0.4451 (5) | 0.6826 (3) | 0.2370 (4) | 0.056 (3) | |
F36 | 0.4209 (3) | 0.70288 (18) | 0.1886 (2) | 0.0684 (16) | |
Si3 | 0.54808 (16) | 0.57788 (11) | 0.25151 (16) | 0.0810 (10) | |
C37 | 0.6100 (6) | 0.5662 (4) | 0.3101 (6) | 0.124 (5) | |
H37A | 0.6399 | 0.5878 | 0.3121 | 0.186* | |
H37B | 0.6299 | 0.5411 | 0.3004 | 0.186* | |
H37C | 0.5922 | 0.5635 | 0.3484 | 0.186* | |
C38 | 0.5918 (6) | 0.5831 (4) | 0.1820 (6) | 0.126 (6) | |
H38A | 0.6219 | 0.6044 | 0.1876 | 0.189* | |
H38B | 0.5634 | 0.5895 | 0.1484 | 0.189* | |
H38C | 0.6124 | 0.5578 | 0.1744 | 0.189* | |
C39 | 0.4881 (7) | 0.5372 (4) | 0.2442 (7) | 0.101 (4) | |
C391 | 0.4367 (8) | 0.5507 (5) | 0.1952 (8) | 0.176 (8) | |
H39A | 0.4192 | 0.5762 | 0.2067 | 0.264* | |
H39B | 0.4048 | 0.5303 | 0.1917 | 0.264* | |
H39C | 0.4548 | 0.5537 | 0.1572 | 0.264* | |
C392 | 0.4595 (7) | 0.5311 (5) | 0.3061 (7) | 0.141 (6) | |
H39D | 0.4409 | 0.5561 | 0.3181 | 0.212* | |
H39E | 0.4915 | 0.5232 | 0.3357 | 0.212* | |
H39F | 0.4285 | 0.5101 | 0.3025 | 0.212* | |
C393 | 0.5146 (8) | 0.4983 (4) | 0.2254 (8) | 0.156 (7) | |
H39G | 0.5329 | 0.5020 | 0.1876 | 0.234* | |
H39H | 0.4824 | 0.4782 | 0.2210 | 0.234* | |
H39I | 0.5457 | 0.4895 | 0.2552 | 0.234* | |
C41 | 0.3222 (4) | 0.6940 (3) | 0.3305 (4) | 0.056 (3) | |
C42 | 0.2943 (5) | 0.6689 (4) | 0.2889 (4) | 0.065 (3) | |
F42 | 0.3085 (3) | 0.67335 (18) | 0.2305 (2) | 0.0739 (18) | |
C43 | 0.2542 (5) | 0.6385 (3) | 0.3004 (5) | 0.070 (3) | |
F43 | 0.2317 (3) | 0.6175 (2) | 0.2520 (3) | 0.090 (2) | |
C44 | 0.2388 (5) | 0.6303 (3) | 0.3568 (5) | 0.071 (3) | |
C45 | 0.2631 (5) | 0.6545 (3) | 0.3973 (4) | 0.055 (3) | |
F45 | 0.2534 (3) | 0.64976 (19) | 0.4552 (3) | 0.0787 (19) | |
C46 | 0.3055 (4) | 0.6849 (3) | 0.3863 (4) | 0.060 (3) | |
F46 | 0.3294 (3) | 0.70565 (18) | 0.4331 (2) | 0.0630 (16) | |
Si4 | 0.18981 (16) | 0.58463 (11) | 0.37218 (16) | 0.0840 (10) | |
C47 | 0.1484 (6) | 0.5924 (4) | 0.4410 (6) | 0.112 (5) | |
H47A | 0.1779 | 0.5969 | 0.4745 | 0.167* | |
H47B | 0.1242 | 0.5686 | 0.4486 | 0.167* | |
H47C | 0.1216 | 0.6156 | 0.4360 | 0.167* | |
C48 | 0.1332 (6) | 0.5763 (4) | 0.3109 (6) | 0.120 (5) | |
H48A | 0.1056 | 0.5993 | 0.3073 | 0.180* | |
H48B | 0.1099 | 0.5521 | 0.3184 | 0.180* | |
H48C | 0.1537 | 0.5731 | 0.2742 | 0.180* | |
C49 | 0.2464 (8) | 0.5428 (4) | 0.3800 (8) | 0.125 (5) | |
C491 | 0.2902 (7) | 0.5497 (6) | 0.4341 (9) | 0.179 (9) | |
H49A | 0.2670 | 0.5533 | 0.4691 | 0.268* | |
H49B | 0.3146 | 0.5736 | 0.4280 | 0.268* | |
H49C | 0.3172 | 0.5265 | 0.4398 | 0.268* | |
C492 | 0.2796 (8) | 0.5349 (5) | 0.3241 (9) | 0.170 (9) | |
H49D | 0.2498 | 0.5302 | 0.2909 | 0.254* | |
H49E | 0.3056 | 0.5113 | 0.3300 | 0.254* | |
H49F | 0.3046 | 0.5581 | 0.3155 | 0.254* | |
C493 | 0.2052 (10) | 0.5037 (4) | 0.3929 (8) | 0.183 (9) | |
H49G | 0.1775 | 0.4983 | 0.3584 | 0.275* | |
H49H | 0.1817 | 0.5088 | 0.4272 | 0.275* | |
H49I | 0.2318 | 0.4806 | 0.4007 | 0.275* | |
B2 | 0.8789 (6) | 0.7739 (3) | 0.3099 (6) | 0.065 (3) | |
C51 | 0.9310 (4) | 0.8054 (3) | 0.3346 (5) | 0.065 (3) | |
C52 | 0.9493 (5) | 0.8150 (4) | 0.3915 (5) | 0.068 (3) | |
F52 | 0.9232 (3) | 0.79638 (19) | 0.4363 (2) | 0.0677 (17) | |
C53 | 0.9919 (5) | 0.8455 (4) | 0.4068 (5) | 0.066 (3) | |
F53 | 1.0037 (3) | 0.8495 (2) | 0.4650 (3) | 0.085 (2) | |
C54 | 1.0222 (5) | 0.8658 (4) | 0.3676 (5) | 0.072 (3) | |
C55 | 1.0048 (5) | 0.8574 (4) | 0.3079 (6) | 0.076 (3) | |
F55 | 1.0323 (3) | 0.8744 (2) | 0.2642 (3) | 0.087 (2) | |
C56 | 0.9611 (5) | 0.8274 (3) | 0.2931 (5) | 0.068 (3) | |
F56 | 0.9475 (3) | 0.82290 (19) | 0.2348 (3) | 0.0753 (18) | |
Si5 | 1.08113 (16) | 0.90595 (11) | 0.38983 (17) | 0.0852 (11) | |
C57 | 1.0884 (6) | 0.9420 (3) | 0.3260 (6) | 0.097 (4) | |
H57A | 1.0495 | 0.9557 | 0.3174 | 0.146* | |
H57B | 1.0994 | 0.9272 | 0.2911 | 0.146* | |
H57C | 1.1200 | 0.9618 | 0.3367 | 0.146* | |
C58 | 1.0563 (7) | 0.9347 (4) | 0.4547 (6) | 0.120 (5) | |
H58A | 1.0179 | 0.9484 | 0.4437 | 0.180* | |
H58B | 1.0874 | 0.9545 | 0.4668 | 0.180* | |
H58C | 1.0505 | 0.9163 | 0.4874 | 0.180* | |
C59 | 1.1532 (6) | 0.8803 (4) | 0.4093 (7) | 0.093 (4) | |
C591 | 1.2029 (7) | 0.9116 (5) | 0.4198 (9) | 0.175 (9) | |
H59A | 1.1929 | 0.9290 | 0.4525 | 0.262* | |
H59B | 1.2059 | 0.9277 | 0.3841 | 0.262* | |
H59C | 1.2418 | 0.8983 | 0.4296 | 0.262* | |
C592 | 1.1523 (6) | 0.8553 (4) | 0.4643 (6) | 0.114 (5) | |
H59D | 1.1411 | 0.8720 | 0.4972 | 0.170* | |
H59E | 1.1927 | 0.8438 | 0.4734 | 0.170* | |
H59F | 1.1225 | 0.8337 | 0.4580 | 0.170* | |
C593 | 1.1716 (6) | 0.8541 (5) | 0.3592 (7) | 0.127 (6) | |
H59G | 1.1722 | 0.8700 | 0.3230 | 0.191* | |
H59H | 1.1424 | 0.8322 | 0.3531 | 0.191* | |
H59I | 1.2122 | 0.8431 | 0.3689 | 0.191* | |
C61 | 0.8999 (5) | 0.7412 (3) | 0.2592 (4) | 0.061 (3) | |
C62 | 0.8591 (4) | 0.7171 (4) | 0.2283 (5) | 0.067 (3) | |
F62 | 0.7986 (2) | 0.72209 (19) | 0.2364 (2) | 0.0748 (17) | |
C63 | 0.8748 (5) | 0.6861 (4) | 0.1926 (5) | 0.072 (3) | |
F63 | 0.8272 (3) | 0.6650 (2) | 0.1666 (3) | 0.0841 (19) | |
C64 | 0.9331 (5) | 0.6763 (3) | 0.1811 (5) | 0.062 (3) | |
C65 | 0.9741 (4) | 0.7008 (4) | 0.2135 (5) | 0.074 (3) | |
F65 | 1.0360 (3) | 0.6935 (2) | 0.2096 (3) | 0.0834 (19) | |
C66 | 0.9604 (5) | 0.7320 (3) | 0.2504 (5) | 0.062 (3) | |
F66 | 1.0074 (2) | 0.75152 (19) | 0.2780 (3) | 0.0745 (17) | |
Si6 | 0.95417 (16) | 0.63482 (11) | 0.13028 (17) | 0.0856 (11) | |
C67 | 0.9006 (5) | 0.6347 (4) | 0.0632 (5) | 0.105 (4) | |
H67A | 0.9020 | 0.6607 | 0.0435 | 0.157* | |
H67B | 0.8592 | 0.6297 | 0.0747 | 0.157* | |
H67C | 0.9124 | 0.6137 | 0.0361 | 0.157* | |
C68 | 1.0306 (5) | 0.6419 (4) | 0.1055 (5) | 0.094 (4) | |
H68A | 1.0599 | 0.6425 | 0.1398 | 0.141* | |
H68B | 1.0323 | 0.6673 | 0.0840 | 0.141* | |
H68C | 1.0405 | 0.6199 | 0.0795 | 0.141* | |
C69 | 0.9493 (9) | 0.5854 (5) | 0.1705 (9) | 0.139 (6) | |
C691 | 0.9922 (11) | 0.5860 (6) | 0.2237 (10) | 0.230 (12) | |
H69A | 0.9792 | 0.6064 | 0.2513 | 0.345* | |
H69B | 1.0331 | 0.5924 | 0.2121 | 0.345* | |
H69C | 0.9925 | 0.5598 | 0.2428 | 0.345* | |
C692 | 0.9715 (11) | 0.5520 (5) | 0.1234 (11) | 0.233 (12) | |
H69D | 0.9429 | 0.5515 | 0.0886 | 0.350* | |
H69E | 0.9728 | 0.5256 | 0.1420 | 0.350* | |
H69F | 1.0121 | 0.5590 | 0.1115 | 0.350* | |
C693 | 0.8862 (8) | 0.5760 (6) | 0.1950 (9) | 0.171 (8) | |
H69G | 0.8551 | 0.5751 | 0.1623 | 0.256* | |
H69H | 0.8760 | 0.5970 | 0.2228 | 0.256* | |
H69I | 0.8881 | 0.5502 | 0.2152 | 0.256* | |
C71 | 0.8525 (5) | 0.7431 (3) | 0.3588 (4) | 0.061 (3) | |
C72 | 0.7933 (5) | 0.7319 (4) | 0.3685 (5) | 0.068 (3) | |
F72 | 0.7466 (2) | 0.75267 (19) | 0.3391 (3) | 0.0748 (18) | |
C73 | 0.7764 (5) | 0.7016 (4) | 0.4042 (5) | 0.072 (3) | |
F73 | 0.7171 (3) | 0.6953 (2) | 0.4084 (3) | 0.084 (2) | |
C74 | 0.8176 (5) | 0.6781 (4) | 0.4341 (5) | 0.073 (4) | |
C75 | 0.8778 (6) | 0.6867 (4) | 0.4271 (5) | 0.071 (3) | |
F75 | 0.9248 (3) | 0.6659 (2) | 0.4535 (3) | 0.087 (2) | |
C76 | 0.8941 (5) | 0.7186 (4) | 0.3907 (5) | 0.069 (3) | |
F76 | 0.9553 (2) | 0.72393 (19) | 0.3847 (2) | 0.0745 (17) | |
Si7 | 0.79672 (19) | 0.63256 (14) | 0.47962 (17) | 0.1060 (14) | |
C77 | 0.8509 (6) | 0.6281 (5) | 0.5472 (6) | 0.125 (5) | |
H77A | 0.8462 | 0.6513 | 0.5728 | 0.187* | |
H77B | 0.8927 | 0.6269 | 0.5352 | 0.187* | |
H77C | 0.8418 | 0.6037 | 0.5688 | 0.187* | |
C78 | 0.7151 (6) | 0.6396 (6) | 0.5022 (7) | 0.159 (8) | |
H78A | 0.6875 | 0.6415 | 0.4667 | 0.239* | |
H78B | 0.7126 | 0.6642 | 0.5253 | 0.239* | |
H78C | 0.7036 | 0.6168 | 0.5260 | 0.239* | |
C79 | 0.8005 (10) | 0.5888 (5) | 0.4272 (10) | 0.142 (7) | |
C791 | 0.7603 (11) | 0.5943 (7) | 0.3721 (9) | 0.239 (13) | |
H79A | 0.7184 | 0.5987 | 0.3826 | 0.358* | |
H79B | 0.7619 | 0.5703 | 0.3476 | 0.358* | |
H79C | 0.7742 | 0.6174 | 0.3502 | 0.358* | |
C792 | 0.7716 (17) | 0.5527 (6) | 0.4556 (14) | 0.39 (3) | |
H79D | 0.7294 | 0.5590 | 0.4633 | 0.578* | |
H79E | 0.7944 | 0.5462 | 0.4927 | 0.578* | |
H79F | 0.7723 | 0.5298 | 0.4288 | 0.578* | |
C793 | 0.8590 (12) | 0.5811 (6) | 0.4152 (10) | 0.201 (11) | |
H79G | 0.8844 | 0.5798 | 0.4522 | 0.302* | |
H79H | 0.8738 | 0.6025 | 0.3904 | 0.302* | |
H79I | 0.8610 | 0.5556 | 0.3944 | 0.302* | |
C81 | 0.8247 (4) | 0.8043 (3) | 0.2823 (5) | 0.064 (3) | |
C82 | 0.7938 (5) | 0.8285 (4) | 0.3216 (5) | 0.070 (3) | |
F82 | 0.8091 (2) | 0.82421 (19) | 0.3808 (2) | 0.0743 (17) | |
C83 | 0.7484 (5) | 0.8544 (3) | 0.3037 (5) | 0.069 (3) | |
F83 | 0.7214 (3) | 0.8741 (2) | 0.3494 (3) | 0.0850 (19) | |
C84 | 0.7290 (5) | 0.8617 (3) | 0.2471 (5) | 0.062 (3) | |
C85 | 0.7594 (5) | 0.8390 (3) | 0.2081 (5) | 0.064 (3) | |
F85 | 0.7447 (3) | 0.8430 (2) | 0.1488 (3) | 0.0844 (19) | |
C86 | 0.8051 (4) | 0.8121 (4) | 0.2249 (5) | 0.064 (3) | |
F86 | 0.8329 (3) | 0.79322 (19) | 0.1800 (3) | 0.0734 (18) | |
Si8 | 0.66575 (16) | 0.89797 (10) | 0.22468 (16) | 0.0793 (10) | |
C87 | 0.6849 (6) | 0.9222 (4) | 0.1525 (6) | 0.110 (5) | |
H87A | 0.6870 | 0.9016 | 0.1220 | 0.165* | |
H87B | 0.7241 | 0.9358 | 0.1579 | 0.165* | |
H87C | 0.6533 | 0.9416 | 0.1403 | 0.165* | |
C88 | 0.6623 (6) | 0.9381 (4) | 0.2819 (6) | 0.103 (4) | |
H88A | 0.6297 | 0.9569 | 0.2701 | 0.155* | |
H88B | 0.7011 | 0.9523 | 0.2857 | 0.155* | |
H88C | 0.6541 | 0.9260 | 0.3199 | 0.155* | |
C89 | 0.5911 (5) | 0.8702 (4) | 0.2181 (6) | 0.088 (4) | |
C891 | 0.5387 (5) | 0.9006 (5) | 0.2081 (8) | 0.149 (7) | |
H89A | 0.5449 | 0.9164 | 0.1727 | 0.224* | |
H89B | 0.5380 | 0.9184 | 0.2423 | 0.224* | |
H89C | 0.5000 | 0.8863 | 0.2029 | 0.224* | |
C892 | 0.5900 (6) | 0.8428 (4) | 0.1602 (6) | 0.106 (4) | |
H89D | 0.5938 | 0.8597 | 0.1255 | 0.159* | |
H89E | 0.5517 | 0.8280 | 0.1562 | 0.159* | |
H89F | 0.6240 | 0.8239 | 0.1637 | 0.159* | |
C893 | 0.5847 (6) | 0.8454 (4) | 0.2735 (6) | 0.111 (5) | |
H89G | 0.6192 | 0.8270 | 0.2789 | 0.167* | |
H89H | 0.5468 | 0.8300 | 0.2695 | 0.167* | |
H89I | 0.5840 | 0.8631 | 0.3077 | 0.167* | |
C1 | 0.1258 (4) | 0.7389 (3) | 0.5155 (4) | 0.057 (3) | |
C101 | 0.1792 (4) | 0.7559 (4) | 0.5451 (4) | 0.065 (3) | |
C102 | 0.2376 (4) | 0.7444 (3) | 0.5270 (5) | 0.070 (3) | |
H102 | 0.2404 | 0.7257 | 0.4959 | 0.084* | |
C103 | 0.2899 (5) | 0.7601 (4) | 0.5543 (6) | 0.094 (4) | |
H103 | 0.3285 | 0.7524 | 0.5420 | 0.113* | |
C104 | 0.2854 (6) | 0.7877 (4) | 0.6005 (6) | 0.094 (4) | |
H104 | 0.3213 | 0.7988 | 0.6192 | 0.113* | |
C105 | 0.2276 (6) | 0.7991 (4) | 0.6196 (6) | 0.091 (4) | |
H105 | 0.2245 | 0.8174 | 0.6512 | 0.109* | |
C106 | 0.1764 (5) | 0.7829 (4) | 0.5909 (5) | 0.072 (3) | |
H106 | 0.1377 | 0.7906 | 0.6031 | 0.087* | |
C111 | 0.1234 (4) | 0.7290 (4) | 0.4546 (4) | 0.064 (3) | |
C112 | 0.1582 (5) | 0.7482 (4) | 0.4148 (4) | 0.069 (3) | |
H112 | 0.1841 | 0.7692 | 0.4290 | 0.082* | |
C113 | 0.1576 (6) | 0.7387 (5) | 0.3557 (6) | 0.097 (5) | |
H113 | 0.1821 | 0.7526 | 0.3297 | 0.116* | |
C114 | 0.1205 (6) | 0.7088 (5) | 0.3369 (6) | 0.107 (5) | |
H114 | 0.1192 | 0.7020 | 0.2962 | 0.128* | |
C115 | 0.0826 (5) | 0.6862 (4) | 0.3740 (6) | 0.096 (4) | |
H115 | 0.0577 | 0.6649 | 0.3594 | 0.115* | |
C116 | 0.0851 (5) | 0.6978 (4) | 0.4320 (5) | 0.086 (4) | |
H116 | 0.0601 | 0.6844 | 0.4582 | 0.103* | |
C121 | 0.0718 (4) | 0.7343 (3) | 0.5506 (5) | 0.065 (3) | |
C122 | 0.0130 (5) | 0.7404 (3) | 0.5241 (5) | 0.070 (3) | |
H122 | 0.0077 | 0.7485 | 0.4841 | 0.084* | |
C123 | −0.0370 (5) | 0.7346 (4) | 0.5569 (5) | 0.082 (4) | |
H123 | −0.0764 | 0.7388 | 0.5385 | 0.098* | |
C124 | −0.0320 (5) | 0.7233 (4) | 0.6140 (5) | 0.086 (4) | |
H124 | −0.0668 | 0.7206 | 0.6362 | 0.103* | |
C125 | 0.0281 (5) | 0.7154 (4) | 0.6401 (5) | 0.095 (4) | |
H125 | 0.0329 | 0.7057 | 0.6794 | 0.114* | |
C126 | 0.0787 (5) | 0.7215 (4) | 0.6088 (4) | 0.074 (3) | |
H126 | 0.1182 | 0.7170 | 0.6269 | 0.089* | |
C2 | 0.6289 (4) | 0.7316 (3) | 0.1038 (5) | 0.062 (3) | |
C201 | 0.5729 (5) | 0.7500 (3) | 0.0764 (5) | 0.063 (3) | |
C202 | 0.5138 (5) | 0.7376 (4) | 0.0959 (5) | 0.073 (3) | |
H202 | 0.5103 | 0.7191 | 0.1273 | 0.088* | |
C203 | 0.4638 (5) | 0.7541 (4) | 0.0663 (5) | 0.084 (4) | |
H203 | 0.4247 | 0.7456 | 0.0763 | 0.101* | |
C204 | 0.4673 (6) | 0.7825 (4) | 0.0228 (5) | 0.091 (4) | |
H204 | 0.4313 | 0.7934 | 0.0043 | 0.109* | |
C205 | 0.5229 (5) | 0.7949 (4) | 0.0063 (5) | 0.075 (3) | |
H205 | 0.5257 | 0.8150 | −0.0229 | 0.090* | |
C206 | 0.5742 (5) | 0.7781 (3) | 0.0321 (5) | 0.070 (3) | |
H206 | 0.6124 | 0.7861 | 0.0191 | 0.084* | |
C211 | 0.6318 (5) | 0.7193 (3) | 0.1641 (5) | 0.062 (3) | |
C212 | 0.5972 (5) | 0.7350 (3) | 0.2062 (5) | 0.070 (3) | |
H212 | 0.5688 | 0.7553 | 0.1944 | 0.084* | |
C213 | 0.6007 (6) | 0.7234 (4) | 0.2655 (5) | 0.088 (4) | |
H213 | 0.5781 | 0.7360 | 0.2944 | 0.106* | |
C214 | 0.6408 (7) | 0.6915 (5) | 0.2783 (6) | 0.106 (5) | |
H214 | 0.6435 | 0.6815 | 0.3175 | 0.127* | |
C215 | 0.6764 (6) | 0.6737 (5) | 0.2385 (6) | 0.097 (4) | |
H215 | 0.7029 | 0.6522 | 0.2495 | 0.116* | |
C216 | 0.6717 (5) | 0.6881 (4) | 0.1825 (5) | 0.075 (3) | |
H216 | 0.6966 | 0.6767 | 0.1544 | 0.090* | |
C221 | 0.6800 (4) | 0.7285 (3) | 0.0711 (4) | 0.061 (3) | |
C222 | 0.6739 (5) | 0.7186 (3) | 0.0115 (5) | 0.071 (3) | |
H222 | 0.6343 | 0.7151 | −0.0068 | 0.086* | |
C223 | 0.7224 (5) | 0.7138 (4) | −0.0213 (5) | 0.088 (4) | |
H223 | 0.7173 | 0.7060 | −0.0614 | 0.105* | |
C224 | 0.7791 (5) | 0.7206 (4) | 0.0049 (6) | 0.096 (4) | |
H224 | 0.8135 | 0.7175 | −0.0177 | 0.115* | |
C225 | 0.7879 (5) | 0.7321 (4) | 0.0644 (5) | 0.080 (4) | |
H225 | 0.8274 | 0.7373 | 0.0818 | 0.096* | |
C226 | 0.7367 (5) | 0.7357 (4) | 0.0970 (5) | 0.077 (3) | |
H226 | 0.7413 | 0.7431 | 0.1373 | 0.093* |
U11 | U22 | U33 | U12 | U13 | U23 | |
B1 | 0.061 (6) | 0.074 (8) | 0.060 (7) | 0.005 (8) | 0.008 (5) | −0.021 (8) |
C11 | 0.052 (6) | 0.059 (7) | 0.060 (7) | −0.005 (5) | −0.002 (5) | 0.006 (5) |
C12 | 0.048 (6) | 0.075 (8) | 0.049 (6) | 0.000 (6) | −0.001 (5) | 0.010 (6) |
F12 | 0.044 (3) | 0.092 (5) | 0.079 (4) | −0.001 (3) | 0.000 (3) | 0.012 (3) |
C13 | 0.035 (6) | 0.092 (9) | 0.075 (8) | 0.005 (6) | 0.000 (5) | −0.012 (7) |
F13 | 0.058 (4) | 0.091 (5) | 0.079 (4) | 0.002 (3) | −0.007 (3) | 0.009 (4) |
C14 | 0.028 (5) | 0.065 (7) | 0.088 (8) | 0.004 (5) | −0.004 (5) | 0.006 (6) |
C15 | 0.054 (7) | 0.064 (7) | 0.072 (7) | −0.015 (6) | 0.015 (6) | 0.003 (6) |
F15 | 0.071 (4) | 0.081 (5) | 0.098 (5) | 0.001 (4) | 0.006 (4) | 0.015 (4) |
C16 | 0.038 (6) | 0.080 (8) | 0.073 (8) | 0.014 (6) | −0.013 (5) | 0.001 (6) |
F16 | 0.056 (4) | 0.073 (4) | 0.078 (4) | −0.003 (3) | 0.002 (3) | 0.006 (3) |
Si1 | 0.074 (2) | 0.072 (2) | 0.075 (2) | 0.0054 (18) | 0.0019 (17) | 0.0123 (18) |
C17 | 0.094 (9) | 0.115 (11) | 0.086 (9) | 0.019 (8) | 0.007 (7) | 0.033 (8) |
C18 | 0.087 (9) | 0.100 (10) | 0.058 (7) | 0.015 (8) | −0.004 (6) | 0.005 (7) |
C19 | 0.063 (8) | 0.099 (11) | 0.108 (10) | −0.002 (7) | 0.020 (7) | 0.006 (8) |
C191 | 0.177 (16) | 0.067 (10) | 0.207 (19) | 0.030 (10) | 0.027 (14) | 0.044 (11) |
C192 | 0.124 (12) | 0.119 (13) | 0.125 (13) | 0.022 (10) | −0.007 (10) | −0.040 (10) |
C193 | 0.109 (11) | 0.084 (10) | 0.171 (15) | −0.005 (9) | −0.022 (10) | −0.042 (10) |
C21 | 0.059 (7) | 0.057 (7) | 0.051 (6) | −0.001 (5) | 0.007 (5) | 0.000 (5) |
C22 | 0.048 (6) | 0.073 (8) | 0.065 (7) | 0.005 (6) | −0.004 (5) | 0.003 (6) |
F22 | 0.053 (4) | 0.087 (5) | 0.085 (4) | 0.000 (3) | 0.001 (3) | −0.016 (4) |
C23 | 0.063 (7) | 0.063 (8) | 0.060 (7) | −0.005 (6) | 0.001 (6) | −0.019 (6) |
F23 | 0.056 (4) | 0.076 (4) | 0.094 (5) | 0.013 (3) | 0.003 (3) | −0.023 (4) |
C24 | 0.078 (9) | 0.058 (8) | 0.055 (7) | 0.004 (7) | 0.004 (6) | −0.001 (6) |
C25 | 0.057 (7) | 0.053 (7) | 0.071 (7) | −0.010 (6) | −0.006 (5) | −0.005 (6) |
F25 | 0.045 (3) | 0.082 (4) | 0.095 (5) | −0.008 (3) | −0.001 (3) | −0.015 (4) |
C26 | 0.053 (7) | 0.062 (7) | 0.064 (7) | 0.009 (6) | 0.014 (5) | 0.004 (6) |
F26 | 0.053 (4) | 0.088 (5) | 0.074 (4) | 0.004 (3) | 0.002 (3) | −0.012 (3) |
Si2 | 0.079 (2) | 0.072 (2) | 0.064 (2) | −0.0086 (18) | 0.0039 (16) | −0.0109 (17) |
C27 | 0.090 (9) | 0.110 (10) | 0.072 (8) | −0.010 (8) | 0.014 (6) | −0.023 (7) |
C28 | 0.075 (8) | 0.093 (9) | 0.071 (8) | −0.023 (7) | −0.007 (6) | −0.016 (7) |
C29 | 0.122 (12) | 0.048 (8) | 0.096 (10) | −0.011 (7) | −0.004 (9) | −0.006 (7) |
C291 | 0.129 (12) | 0.077 (10) | 0.148 (14) | −0.009 (9) | 0.029 (10) | −0.009 (9) |
C292 | 0.146 (13) | 0.124 (13) | 0.105 (11) | 0.007 (11) | 0.056 (10) | 0.028 (9) |
C293 | 0.117 (12) | 0.122 (13) | 0.121 (12) | −0.001 (10) | −0.006 (10) | 0.023 (10) |
C31 | 0.066 (7) | 0.056 (7) | 0.051 (6) | −0.019 (5) | 0.004 (5) | −0.012 (5) |
C32 | 0.071 (7) | 0.078 (8) | 0.035 (6) | 0.006 (6) | −0.003 (5) | −0.007 (6) |
F32 | 0.072 (4) | 0.086 (5) | 0.056 (4) | 0.006 (3) | −0.003 (3) | −0.002 (3) |
C33 | 0.077 (8) | 0.075 (8) | 0.053 (7) | −0.008 (7) | −0.006 (6) | 0.004 (6) |
F33 | 0.094 (5) | 0.088 (5) | 0.058 (4) | 0.013 (4) | −0.008 (3) | 0.008 (3) |
C34 | 0.061 (6) | 0.059 (7) | 0.062 (7) | −0.001 (5) | 0.006 (5) | −0.011 (6) |
C35 | 0.068 (7) | 0.064 (7) | 0.042 (6) | 0.001 (6) | 0.004 (5) | −0.010 (5) |
F35 | 0.096 (5) | 0.077 (4) | 0.061 (4) | 0.014 (3) | 0.026 (3) | 0.004 (3) |
C36 | 0.062 (7) | 0.053 (7) | 0.053 (7) | 0.003 (6) | −0.003 (5) | 0.010 (5) |
F36 | 0.073 (4) | 0.075 (4) | 0.058 (4) | 0.011 (3) | 0.008 (3) | 0.003 (3) |
Si3 | 0.085 (2) | 0.076 (2) | 0.083 (2) | 0.0181 (19) | 0.0143 (18) | 0.0026 (19) |
C37 | 0.115 (11) | 0.117 (12) | 0.134 (13) | 0.048 (9) | −0.038 (9) | 0.009 (10) |
C38 | 0.163 (14) | 0.114 (12) | 0.109 (11) | 0.021 (10) | 0.069 (11) | 0.010 (9) |
C39 | 0.129 (12) | 0.056 (8) | 0.118 (11) | −0.017 (8) | 0.008 (10) | −0.004 (8) |
C391 | 0.188 (18) | 0.143 (15) | 0.184 (18) | −0.052 (13) | −0.090 (15) | 0.017 (13) |
C392 | 0.122 (12) | 0.157 (16) | 0.148 (15) | −0.048 (11) | 0.033 (11) | −0.006 (12) |
C393 | 0.219 (19) | 0.081 (11) | 0.178 (17) | −0.007 (12) | 0.091 (15) | −0.019 (11) |
C41 | 0.040 (5) | 0.076 (8) | 0.051 (6) | −0.005 (5) | −0.006 (5) | −0.010 (6) |
C42 | 0.067 (7) | 0.085 (9) | 0.043 (6) | 0.009 (6) | 0.004 (5) | 0.000 (6) |
F42 | 0.085 (4) | 0.087 (5) | 0.049 (4) | −0.012 (4) | −0.003 (3) | −0.008 (3) |
C43 | 0.057 (7) | 0.072 (8) | 0.078 (8) | −0.020 (6) | −0.008 (6) | −0.015 (7) |
F43 | 0.098 (5) | 0.114 (6) | 0.058 (4) | −0.041 (4) | 0.000 (3) | −0.021 (4) |
C44 | 0.067 (7) | 0.080 (8) | 0.068 (8) | −0.014 (6) | 0.010 (6) | 0.001 (7) |
C45 | 0.066 (7) | 0.064 (7) | 0.036 (6) | −0.013 (6) | 0.007 (5) | −0.007 (5) |
F45 | 0.090 (5) | 0.094 (5) | 0.052 (4) | −0.017 (4) | 0.003 (3) | 0.001 (3) |
C46 | 0.055 (6) | 0.073 (8) | 0.050 (7) | 0.007 (6) | −0.005 (5) | −0.017 (6) |
F46 | 0.063 (4) | 0.080 (4) | 0.046 (3) | −0.010 (3) | 0.003 (3) | −0.009 (3) |
Si4 | 0.082 (2) | 0.082 (3) | 0.088 (2) | −0.0141 (19) | 0.0108 (19) | −0.009 (2) |
C47 | 0.118 (11) | 0.102 (11) | 0.123 (12) | −0.010 (8) | 0.070 (10) | 0.023 (9) |
C48 | 0.096 (10) | 0.136 (13) | 0.129 (12) | −0.053 (9) | 0.013 (9) | −0.011 (10) |
C49 | 0.145 (14) | 0.065 (10) | 0.167 (16) | −0.006 (9) | 0.020 (13) | −0.001 (10) |
C491 | 0.108 (13) | 0.171 (18) | 0.25 (2) | 0.031 (12) | −0.064 (14) | 0.028 (16) |
C492 | 0.173 (16) | 0.103 (12) | 0.25 (2) | 0.036 (11) | 0.146 (16) | 0.026 (13) |
C493 | 0.33 (3) | 0.068 (10) | 0.169 (17) | −0.004 (14) | 0.116 (17) | 0.017 (10) |
B2 | 0.051 (6) | 0.080 (8) | 0.063 (7) | 0.013 (8) | −0.009 (5) | 0.005 (8) |
C51 | 0.051 (6) | 0.084 (8) | 0.059 (7) | −0.007 (6) | 0.002 (5) | −0.009 (6) |
C52 | 0.065 (7) | 0.087 (9) | 0.053 (7) | 0.003 (6) | 0.013 (6) | 0.007 (6) |
F52 | 0.059 (4) | 0.093 (5) | 0.051 (4) | −0.010 (3) | 0.004 (3) | −0.002 (3) |
C53 | 0.065 (7) | 0.085 (9) | 0.048 (7) | −0.003 (6) | 0.005 (6) | −0.012 (6) |
F53 | 0.078 (4) | 0.109 (5) | 0.068 (4) | −0.026 (4) | −0.007 (3) | −0.005 (4) |
C54 | 0.052 (6) | 0.095 (9) | 0.071 (8) | 0.003 (6) | 0.007 (6) | 0.000 (7) |
C55 | 0.077 (8) | 0.075 (9) | 0.078 (9) | −0.001 (7) | 0.025 (7) | 0.009 (7) |
F55 | 0.083 (4) | 0.107 (5) | 0.074 (4) | −0.017 (4) | 0.022 (4) | 0.008 (4) |
C56 | 0.056 (7) | 0.075 (8) | 0.071 (8) | −0.002 (6) | 0.010 (6) | 0.000 (7) |
F56 | 0.066 (4) | 0.101 (5) | 0.059 (4) | 0.000 (3) | 0.003 (3) | 0.004 (4) |
Si5 | 0.069 (2) | 0.088 (3) | 0.098 (3) | −0.0068 (19) | 0.0005 (19) | 0.000 (2) |
C57 | 0.097 (9) | 0.069 (8) | 0.125 (11) | −0.007 (7) | −0.008 (8) | 0.017 (8) |
C58 | 0.139 (13) | 0.113 (12) | 0.108 (11) | −0.018 (10) | 0.005 (9) | −0.040 (9) |
C59 | 0.078 (9) | 0.101 (11) | 0.101 (10) | −0.009 (8) | 0.009 (8) | −0.003 (9) |
C591 | 0.111 (13) | 0.150 (16) | 0.25 (2) | −0.055 (12) | −0.057 (13) | 0.066 (15) |
C592 | 0.076 (9) | 0.141 (13) | 0.122 (12) | 0.000 (8) | −0.014 (8) | 0.031 (10) |
C593 | 0.076 (9) | 0.169 (16) | 0.137 (14) | 0.006 (10) | 0.006 (9) | 0.051 (12) |
C61 | 0.064 (7) | 0.071 (7) | 0.047 (6) | 0.003 (6) | −0.002 (5) | 0.001 (5) |
C62 | 0.045 (6) | 0.093 (9) | 0.063 (7) | −0.013 (6) | −0.004 (5) | 0.004 (7) |
F62 | 0.054 (4) | 0.104 (5) | 0.066 (4) | 0.002 (3) | −0.001 (3) | −0.005 (3) |
C63 | 0.070 (8) | 0.088 (9) | 0.057 (7) | −0.031 (7) | 0.000 (6) | −0.020 (7) |
F63 | 0.067 (4) | 0.106 (5) | 0.078 (4) | −0.009 (4) | −0.002 (3) | −0.015 (4) |
C64 | 0.050 (7) | 0.065 (8) | 0.069 (7) | −0.004 (6) | −0.005 (6) | 0.001 (6) |
C65 | 0.036 (6) | 0.102 (10) | 0.085 (8) | 0.009 (6) | 0.008 (6) | −0.001 (7) |
F65 | 0.057 (4) | 0.109 (5) | 0.083 (4) | 0.001 (4) | −0.002 (3) | −0.022 (4) |
C66 | 0.049 (7) | 0.076 (8) | 0.059 (7) | 0.000 (6) | −0.001 (5) | −0.011 (6) |
F66 | 0.051 (4) | 0.103 (5) | 0.069 (4) | −0.001 (3) | −0.003 (3) | −0.013 (3) |
Si6 | 0.081 (2) | 0.084 (3) | 0.090 (3) | −0.003 (2) | −0.0011 (19) | −0.012 (2) |
C67 | 0.088 (9) | 0.135 (12) | 0.092 (9) | −0.004 (9) | 0.005 (7) | −0.026 (9) |
C68 | 0.055 (7) | 0.145 (12) | 0.081 (8) | 0.010 (7) | 0.001 (6) | −0.028 (8) |
C69 | 0.169 (17) | 0.090 (12) | 0.152 (16) | 0.002 (12) | −0.026 (13) | 0.028 (11) |
C691 | 0.28 (3) | 0.17 (2) | 0.23 (2) | −0.014 (19) | −0.08 (2) | 0.124 (18) |
C692 | 0.34 (3) | 0.066 (11) | 0.30 (3) | 0.030 (15) | 0.04 (2) | −0.059 (15) |
C693 | 0.136 (16) | 0.147 (17) | 0.23 (2) | −0.019 (13) | 0.013 (15) | 0.045 (15) |
C71 | 0.060 (7) | 0.072 (8) | 0.050 (6) | −0.004 (6) | −0.005 (5) | 0.007 (5) |
C72 | 0.053 (7) | 0.093 (9) | 0.055 (7) | 0.003 (6) | −0.007 (5) | 0.011 (6) |
F72 | 0.049 (3) | 0.105 (5) | 0.070 (4) | −0.001 (3) | −0.001 (3) | 0.015 (4) |
C73 | 0.060 (7) | 0.099 (10) | 0.054 (7) | −0.001 (7) | −0.016 (6) | 0.007 (7) |
F73 | 0.058 (4) | 0.111 (5) | 0.082 (4) | −0.019 (4) | 0.002 (3) | 0.019 (4) |
C74 | 0.063 (8) | 0.092 (10) | 0.061 (8) | −0.026 (7) | −0.013 (6) | 0.013 (7) |
C75 | 0.085 (9) | 0.073 (8) | 0.052 (7) | 0.010 (7) | −0.023 (6) | 0.002 (6) |
F75 | 0.078 (5) | 0.090 (5) | 0.090 (5) | 0.009 (4) | −0.014 (4) | 0.016 (4) |
C76 | 0.062 (7) | 0.084 (9) | 0.061 (7) | 0.001 (6) | 0.000 (6) | −0.004 (7) |
F76 | 0.052 (4) | 0.109 (5) | 0.061 (4) | 0.007 (3) | −0.001 (3) | 0.001 (3) |
Si7 | 0.105 (3) | 0.126 (4) | 0.084 (3) | −0.025 (3) | −0.017 (2) | 0.033 (3) |
C77 | 0.108 (11) | 0.174 (15) | 0.090 (10) | −0.012 (10) | −0.014 (8) | 0.054 (10) |
C78 | 0.113 (12) | 0.25 (2) | 0.110 (12) | −0.052 (13) | 0.004 (9) | 0.084 (13) |
C79 | 0.145 (17) | 0.074 (12) | 0.20 (2) | 0.003 (11) | −0.004 (16) | 0.003 (13) |
C791 | 0.26 (3) | 0.26 (3) | 0.17 (2) | 0.03 (2) | −0.13 (2) | −0.028 (19) |
C792 | 0.62 (6) | 0.094 (16) | 0.42 (5) | −0.15 (3) | −0.14 (4) | 0.09 (2) |
C793 | 0.30 (3) | 0.087 (14) | 0.21 (2) | 0.050 (18) | −0.03 (2) | −0.037 (14) |
C81 | 0.054 (6) | 0.076 (8) | 0.064 (7) | −0.001 (6) | 0.009 (5) | −0.001 (6) |
C82 | 0.062 (7) | 0.093 (9) | 0.054 (7) | −0.007 (7) | −0.002 (5) | 0.012 (6) |
F82 | 0.066 (4) | 0.106 (5) | 0.050 (4) | 0.013 (3) | −0.002 (3) | −0.002 (3) |
C83 | 0.052 (6) | 0.082 (8) | 0.073 (8) | 0.009 (6) | 0.007 (6) | −0.017 (7) |
F83 | 0.078 (4) | 0.100 (5) | 0.078 (4) | 0.016 (4) | 0.004 (3) | −0.005 (4) |
C84 | 0.062 (7) | 0.067 (7) | 0.056 (7) | 0.003 (6) | 0.000 (5) | 0.011 (6) |
C85 | 0.061 (7) | 0.081 (8) | 0.050 (7) | −0.011 (6) | −0.006 (5) | −0.003 (6) |
F85 | 0.073 (4) | 0.125 (6) | 0.055 (4) | 0.022 (4) | −0.003 (3) | 0.006 (4) |
C86 | 0.043 (6) | 0.088 (9) | 0.061 (7) | 0.003 (6) | −0.002 (5) | 0.006 (6) |
F86 | 0.065 (4) | 0.100 (5) | 0.055 (4) | 0.017 (4) | −0.001 (3) | 0.003 (3) |
Si8 | 0.073 (2) | 0.076 (2) | 0.087 (2) | 0.0106 (18) | −0.0086 (18) | −0.0010 (19) |
C87 | 0.099 (10) | 0.097 (10) | 0.135 (12) | 0.021 (8) | 0.018 (9) | 0.043 (9) |
C88 | 0.104 (10) | 0.084 (9) | 0.117 (11) | 0.016 (8) | −0.023 (8) | −0.030 (8) |
C89 | 0.065 (7) | 0.088 (9) | 0.112 (11) | 0.000 (7) | −0.001 (7) | −0.021 (8) |
C891 | 0.055 (8) | 0.134 (13) | 0.25 (2) | 0.019 (8) | −0.038 (10) | −0.072 (13) |
C892 | 0.090 (10) | 0.093 (10) | 0.133 (12) | 0.007 (8) | −0.006 (8) | −0.022 (9) |
C893 | 0.093 (10) | 0.122 (12) | 0.122 (12) | −0.020 (8) | 0.034 (9) | −0.009 (10) |
C1 | 0.055 (6) | 0.072 (7) | 0.045 (6) | 0.015 (5) | −0.002 (5) | 0.007 (5) |
C101 | 0.046 (6) | 0.104 (9) | 0.045 (6) | 0.002 (6) | −0.002 (5) | 0.008 (6) |
C102 | 0.049 (6) | 0.096 (9) | 0.064 (7) | 0.009 (6) | 0.002 (5) | 0.000 (6) |
C103 | 0.043 (7) | 0.137 (13) | 0.099 (10) | −0.019 (7) | −0.010 (6) | 0.010 (9) |
C104 | 0.075 (9) | 0.125 (12) | 0.082 (9) | −0.033 (8) | −0.006 (7) | −0.003 (9) |
C105 | 0.078 (9) | 0.108 (11) | 0.086 (9) | 0.007 (8) | −0.004 (7) | 0.006 (8) |
C106 | 0.057 (7) | 0.102 (9) | 0.057 (7) | −0.001 (6) | −0.003 (5) | −0.009 (7) |
C111 | 0.038 (5) | 0.102 (9) | 0.052 (7) | −0.003 (6) | 0.005 (5) | −0.009 (6) |
C112 | 0.054 (6) | 0.104 (9) | 0.048 (6) | −0.005 (6) | 0.004 (5) | −0.005 (6) |
C113 | 0.058 (8) | 0.154 (14) | 0.078 (10) | −0.022 (8) | −0.001 (6) | −0.024 (9) |
C114 | 0.073 (9) | 0.186 (16) | 0.063 (8) | 0.065 (10) | 0.022 (7) | 0.014 (10) |
C115 | 0.074 (8) | 0.132 (12) | 0.079 (9) | 0.011 (8) | −0.014 (7) | −0.046 (9) |
C116 | 0.058 (7) | 0.134 (12) | 0.065 (8) | 0.025 (7) | −0.001 (6) | −0.009 (8) |
C121 | 0.049 (6) | 0.086 (8) | 0.060 (7) | 0.002 (6) | 0.002 (5) | −0.007 (6) |
C122 | 0.056 (7) | 0.102 (9) | 0.051 (6) | 0.013 (6) | −0.003 (5) | 0.000 (6) |
C123 | 0.040 (6) | 0.123 (11) | 0.081 (9) | 0.004 (6) | −0.006 (6) | −0.022 (8) |
C124 | 0.056 (7) | 0.154 (13) | 0.048 (7) | −0.013 (8) | 0.006 (6) | −0.005 (8) |
C125 | 0.060 (8) | 0.161 (14) | 0.064 (8) | 0.000 (8) | 0.002 (6) | −0.019 (8) |
C126 | 0.057 (7) | 0.120 (10) | 0.046 (6) | 0.000 (7) | 0.001 (5) | −0.012 (7) |
C2 | 0.040 (6) | 0.079 (8) | 0.066 (7) | −0.004 (5) | −0.005 (5) | −0.001 (6) |
C201 | 0.058 (7) | 0.070 (8) | 0.061 (7) | −0.007 (6) | 0.003 (5) | −0.006 (6) |
C202 | 0.066 (7) | 0.094 (9) | 0.060 (7) | 0.000 (7) | 0.001 (6) | −0.011 (6) |
C203 | 0.038 (6) | 0.134 (12) | 0.079 (9) | 0.004 (7) | −0.005 (6) | −0.013 (8) |
C204 | 0.073 (9) | 0.145 (13) | 0.051 (7) | 0.016 (8) | −0.016 (6) | 0.011 (8) |
C205 | 0.066 (8) | 0.098 (9) | 0.059 (7) | 0.011 (7) | −0.009 (6) | 0.010 (6) |
C206 | 0.070 (7) | 0.078 (8) | 0.062 (7) | −0.017 (6) | 0.007 (6) | 0.007 (6) |
C211 | 0.048 (6) | 0.084 (8) | 0.050 (6) | 0.006 (6) | −0.014 (5) | −0.004 (6) |
C212 | 0.066 (7) | 0.078 (8) | 0.064 (8) | −0.017 (6) | −0.018 (6) | 0.013 (6) |
C213 | 0.081 (9) | 0.128 (12) | 0.053 (8) | −0.004 (8) | −0.010 (6) | 0.003 (8) |
C214 | 0.096 (10) | 0.165 (15) | 0.055 (8) | −0.050 (10) | −0.026 (7) | 0.037 (9) |
C215 | 0.069 (8) | 0.145 (13) | 0.077 (9) | −0.012 (8) | 0.003 (7) | 0.023 (9) |
C216 | 0.063 (7) | 0.106 (10) | 0.055 (7) | −0.005 (7) | 0.005 (5) | 0.013 (7) |
C221 | 0.049 (6) | 0.085 (8) | 0.048 (6) | −0.005 (6) | −0.010 (5) | 0.011 (6) |
C222 | 0.048 (6) | 0.097 (9) | 0.070 (8) | −0.004 (6) | 0.007 (6) | −0.006 (7) |
C223 | 0.069 (8) | 0.130 (12) | 0.063 (8) | 0.010 (8) | 0.003 (7) | 0.007 (8) |
C224 | 0.064 (8) | 0.152 (14) | 0.075 (9) | −0.003 (8) | 0.022 (7) | 0.020 (9) |
C225 | 0.064 (7) | 0.112 (10) | 0.061 (8) | −0.009 (7) | −0.008 (6) | 0.013 (7) |
C226 | 0.050 (7) | 0.123 (11) | 0.060 (7) | −0.006 (7) | 0.012 (5) | 0.012 (7) |
B1—C11 | 1.626 (16) | C61—C62 | 1.370 (14) |
B1—C31 | 1.653 (16) | C61—C66 | 1.399 (13) |
B1—C41 | 1.665 (16) | C62—F62 | 1.371 (11) |
B1—C21 | 1.687 (15) | C62—C63 | 1.373 (15) |
C11—C16 | 1.368 (14) | C63—F63 | 1.368 (11) |
C11—C12 | 1.377 (13) | C63—C64 | 1.370 (15) |
C12—F12 | 1.348 (11) | C64—C65 | 1.393 (14) |
C12—C13 | 1.379 (14) | C64—Si6 | 1.884 (12) |
C13—C14 | 1.356 (14) | C65—C66 | 1.385 (14) |
C13—F13 | 1.399 (10) | C65—F65 | 1.397 (10) |
C14—C15 | 1.362 (13) | C66—F66 | 1.346 (11) |
C14—Si1 | 1.880 (11) | Si6—C68 | 1.827 (11) |
C15—F15 | 1.380 (11) | Si6—C67 | 1.869 (12) |
C15—C16 | 1.381 (14) | Si6—C69 | 1.896 (16) |
C16—F16 | 1.411 (10) | C67—H67A | 0.9800 |
Si1—C18 | 1.819 (11) | C67—H67B | 0.9800 |
Si1—C17 | 1.877 (12) | C67—H67C | 0.9800 |
Si1—C19 | 1.888 (14) | C68—H68A | 0.9800 |
C17—H17A | 0.9800 | C68—H68B | 0.9800 |
C17—H17B | 0.9800 | C68—H68C | 0.9800 |
C17—H17C | 0.9800 | C69—C691 | 1.49 (2) |
C18—H18A | 0.9800 | C69—C693 | 1.56 (2) |
C18—H18B | 0.9800 | C69—C692 | 1.65 (2) |
C18—H18C | 0.9800 | C691—H69A | 0.9800 |
C19—C193 | 1.506 (16) | C691—H69B | 0.9800 |
C19—C192 | 1.516 (17) | C691—H69C | 0.9800 |
C19—C191 | 1.575 (17) | C692—H69D | 0.9800 |
C191—H19A | 0.9800 | C692—H69E | 0.9800 |
C191—H19B | 0.9800 | C692—H69F | 0.9800 |
C191—H19C | 0.9800 | C693—H69G | 0.9800 |
C192—H19D | 0.9800 | C693—H69H | 0.9800 |
C192—H19E | 0.9800 | C693—H69I | 0.9800 |
C192—H19F | 0.9800 | C71—C72 | 1.390 (14) |
C193—H19G | 0.9800 | C71—C76 | 1.398 (14) |
C193—H19H | 0.9800 | C72—C73 | 1.367 (15) |
C193—H19I | 0.9800 | C72—F72 | 1.380 (11) |
C21—C26 | 1.388 (13) | C73—F73 | 1.335 (11) |
C21—C22 | 1.424 (13) | C73—C74 | 1.350 (15) |
C22—C23 | 1.369 (14) | C74—C75 | 1.379 (15) |
C22—F22 | 1.372 (10) | C74—Si7 | 1.915 (12) |
C23—F23 | 1.323 (11) | C75—F75 | 1.355 (11) |
C23—C24 | 1.425 (14) | C75—C76 | 1.412 (15) |
C24—C25 | 1.378 (14) | C76—F76 | 1.378 (11) |
C24—Si2 | 1.898 (12) | Si7—C77 | 1.891 (12) |
C25—F25 | 1.364 (10) | Si7—C79 | 1.89 (2) |
C25—C26 | 1.382 (13) | Si7—C78 | 1.918 (15) |
C26—F26 | 1.365 (11) | C77—H77A | 0.9800 |
Si2—C27 | 1.877 (11) | C77—H77B | 0.9800 |
Si2—C28 | 1.881 (10) | C77—H77C | 0.9800 |
Si2—C29 | 1.902 (13) | C78—H78A | 0.9800 |
C27—H27A | 0.9800 | C78—H78B | 0.9800 |
C27—H27B | 0.9800 | C78—H78C | 0.9800 |
C27—H27C | 0.9800 | C79—C793 | 1.36 (2) |
C28—H28A | 0.9800 | C79—C791 | 1.50 (2) |
C28—H28B | 0.9800 | C79—C792 | 1.53 (3) |
C28—H28C | 0.9800 | C791—H79A | 0.9800 |
C29—C292 | 1.540 (17) | C791—H79B | 0.9800 |
C29—C291 | 1.541 (17) | C791—H79C | 0.9800 |
C29—C293 | 1.583 (17) | C792—H79D | 0.9800 |
C291—H29A | 0.9800 | C792—H79E | 0.9800 |
C291—H29B | 0.9800 | C792—H79F | 0.9800 |
C291—H29C | 0.9800 | C793—H79G | 0.9800 |
C292—H29D | 0.9800 | C793—H79H | 0.9800 |
C292—H29E | 0.9800 | C793—H79I | 0.9800 |
C292—H29F | 0.9800 | C81—C86 | 1.374 (13) |
C293—H29G | 0.9800 | C81—C82 | 1.413 (14) |
C293—H29H | 0.9800 | C82—C83 | 1.368 (14) |
C293—H29I | 0.9800 | C82—F82 | 1.375 (11) |
C31—C32 | 1.381 (13) | C83—C84 | 1.350 (14) |
C31—C36 | 1.391 (13) | C83—F83 | 1.395 (11) |
C32—F32 | 1.342 (10) | C84—C85 | 1.374 (14) |
C32—C33 | 1.408 (14) | C84—Si8 | 1.895 (10) |
C33—F33 | 1.366 (11) | C85—F85 | 1.372 (11) |
C33—C34 | 1.391 (14) | C85—C86 | 1.387 (14) |
C34—C35 | 1.361 (13) | C86—F86 | 1.379 (12) |
C34—Si3 | 1.913 (11) | Si8—C88 | 1.874 (12) |
C35—F35 | 1.362 (10) | Si8—C89 | 1.889 (12) |
C35—C36 | 1.368 (13) | Si8—C87 | 1.902 (13) |
C36—F36 | 1.370 (10) | C87—H87A | 0.9800 |
Si3—C37 | 1.887 (12) | C87—H87B | 0.9800 |
Si3—C39 | 1.900 (13) | C87—H87C | 0.9800 |
Si3—C38 | 1.910 (12) | C88—H88A | 0.9800 |
C37—H37A | 0.9800 | C88—H88B | 0.9800 |
C37—H37B | 0.9800 | C88—H88C | 0.9800 |
C37—H37C | 0.9800 | C89—C893 | 1.523 (17) |
C38—H38A | 0.9800 | C89—C891 | 1.548 (16) |
C38—H38B | 0.9800 | C89—C892 | 1.602 (16) |
C38—H38C | 0.9800 | C891—H89A | 0.9800 |
C39—C393 | 1.498 (17) | C891—H89B | 0.9800 |
C39—C392 | 1.591 (19) | C891—H89C | 0.9800 |
C39—C391 | 1.603 (19) | C892—H89D | 0.9800 |
C391—H39A | 0.9800 | C892—H89E | 0.9800 |
C391—H39B | 0.9800 | C892—H89F | 0.9800 |
C391—H39C | 0.9800 | C893—H89G | 0.9800 |
C392—H39D | 0.9800 | C893—H89H | 0.9800 |
C392—H39E | 0.9800 | C893—H89I | 0.9800 |
C392—H39F | 0.9800 | C1—C111 | 1.421 (13) |
C393—H39G | 0.9800 | C1—C101 | 1.435 (13) |
C393—H39H | 0.9800 | C1—C121 | 1.485 (14) |
C393—H39I | 0.9800 | C101—C106 | 1.385 (14) |
C41—C46 | 1.379 (13) | C101—C102 | 1.430 (13) |
C41—C42 | 1.381 (13) | C102—C103 | 1.378 (14) |
C42—C43 | 1.384 (14) | C102—H102 | 0.9500 |
C42—F42 | 1.391 (11) | C103—C104 | 1.405 (17) |
C43—F43 | 1.371 (11) | C103—H103 | 0.9500 |
C43—C44 | 1.375 (14) | C104—C105 | 1.425 (16) |
C44—C45 | 1.314 (13) | C104—H104 | 0.9500 |
C44—Si4 | 1.918 (11) | C105—C106 | 1.379 (15) |
C45—F45 | 1.356 (10) | C105—H105 | 0.9500 |
C45—C46 | 1.414 (14) | C106—H106 | 0.9500 |
C46—F46 | 1.349 (10) | C111—C112 | 1.382 (13) |
Si4—C48 | 1.832 (13) | C111—C116 | 1.420 (15) |
Si4—C47 | 1.881 (12) | C112—C113 | 1.378 (15) |
Si4—C49 | 1.878 (16) | C112—H112 | 0.9500 |
C47—H47A | 0.9800 | C113—C114 | 1.348 (18) |
C47—H47B | 0.9800 | C113—H113 | 0.9500 |
C47—H47C | 0.9800 | C114—C115 | 1.438 (18) |
C48—H48A | 0.9800 | C114—H114 | 0.9500 |
C48—H48B | 0.9800 | C115—C116 | 1.372 (15) |
C48—H48C | 0.9800 | C115—H115 | 0.9500 |
C49—C491 | 1.53 (2) | C116—H116 | 0.9500 |
C49—C492 | 1.53 (2) | C121—C126 | 1.388 (13) |
C49—C493 | 1.63 (2) | C121—C122 | 1.411 (13) |
C491—H49A | 0.9800 | C122—C123 | 1.383 (14) |
C491—H49B | 0.9800 | C122—H122 | 0.9500 |
C491—H49C | 0.9800 | C123—C124 | 1.350 (15) |
C492—H49D | 0.9800 | C123—H123 | 0.9500 |
C492—H49E | 0.9800 | C124—C125 | 1.442 (15) |
C492—H49F | 0.9800 | C124—H124 | 0.9500 |
C493—H49G | 0.9800 | C125—C126 | 1.377 (14) |
C493—H49H | 0.9800 | C125—H125 | 0.9500 |
C493—H49I | 0.9800 | C126—H126 | 0.9500 |
B2—C51 | 1.631 (16) | C2—C221 | 1.393 (14) |
B2—C71 | 1.651 (16) | C2—C211 | 1.429 (14) |
B2—C81 | 1.661 (15) | C2—C201 | 1.481 (14) |
B2—C61 | 1.676 (16) | C201—C206 | 1.378 (13) |
C51—C52 | 1.368 (14) | C201—C202 | 1.466 (14) |
C51—C56 | 1.398 (14) | C202—C203 | 1.372 (14) |
C52—F52 | 1.354 (11) | C202—H202 | 0.9500 |
C52—C53 | 1.419 (15) | C203—C204 | 1.375 (16) |
C53—C54 | 1.333 (14) | C203—H203 | 0.9500 |
C53—F53 | 1.338 (11) | C204—C205 | 1.371 (15) |
C54—C55 | 1.414 (15) | C204—H204 | 0.9500 |
C54—Si5 | 1.917 (12) | C205—C206 | 1.362 (14) |
C55—F55 | 1.325 (12) | C205—H205 | 0.9500 |
C55—C56 | 1.416 (15) | C206—H206 | 0.9500 |
C56—F56 | 1.347 (12) | C211—C212 | 1.369 (14) |
Si5—C59 | 1.836 (14) | C211—C216 | 1.410 (14) |
Si5—C58 | 1.872 (13) | C212—C213 | 1.399 (15) |
Si5—C57 | 1.903 (12) | C212—H212 | 0.9500 |
C57—H57A | 0.9800 | C213—C214 | 1.406 (18) |
C57—H57B | 0.9800 | C213—H213 | 0.9500 |
C57—H57C | 0.9800 | C214—C215 | 1.372 (18) |
C58—H58A | 0.9800 | C214—H214 | 0.9500 |
C58—H58B | 0.9800 | C215—C216 | 1.359 (15) |
C58—H58C | 0.9800 | C215—H215 | 0.9500 |
C59—C592 | 1.507 (17) | C216—H216 | 0.9500 |
C59—C593 | 1.513 (18) | C221—C226 | 1.369 (13) |
C59—C591 | 1.523 (18) | C221—C222 | 1.394 (13) |
C591—H59A | 0.9800 | C222—C223 | 1.353 (14) |
C591—H59B | 0.9800 | C222—H222 | 0.9500 |
C591—H59C | 0.9800 | C223—C224 | 1.369 (15) |
C592—H59D | 0.9800 | C223—H223 | 0.9500 |
C592—H59E | 0.9800 | C224—C225 | 1.407 (15) |
C592—H59F | 0.9800 | C224—H224 | 0.9500 |
C593—H59G | 0.9800 | C225—C226 | 1.394 (14) |
C593—H59H | 0.9800 | C225—H225 | 0.9500 |
C593—H59I | 0.9800 | C226—H226 | 0.9500 |
C11—B1—C31 | 115.8 (10) | C59—C592—H59F | 109.5 |
C11—B1—C41 | 114.6 (10) | H59D—C592—H59F | 109.5 |
C31—B1—C41 | 101.1 (7) | H59E—C592—H59F | 109.5 |
C11—B1—C21 | 102.1 (7) | C59—C593—H59G | 109.5 |
C31—B1—C21 | 112.3 (10) | C59—C593—H59H | 109.5 |
C41—B1—C21 | 111.4 (9) | H59G—C593—H59H | 109.5 |
C16—C11—C12 | 110.5 (9) | C59—C593—H59I | 109.5 |
C16—C11—B1 | 121.0 (9) | H59G—C593—H59I | 109.5 |
C12—C11—B1 | 127.6 (10) | H59H—C593—H59I | 109.5 |
F12—C12—C11 | 120.3 (9) | C62—C61—C66 | 113.5 (10) |
F12—C12—C13 | 117.5 (9) | C62—C61—B2 | 122.5 (10) |
C11—C12—C13 | 122.2 (10) | C66—C61—B2 | 123.5 (9) |
C14—C13—C12 | 127.9 (9) | C61—C62—F62 | 118.1 (11) |
C14—C13—F13 | 117.9 (10) | C61—C62—C63 | 124.5 (10) |
C12—C13—F13 | 114.2 (10) | F62—C62—C63 | 117.2 (10) |
C13—C14—C15 | 109.3 (10) | F63—C63—C64 | 119.8 (11) |
C13—C14—Si1 | 126.2 (8) | F63—C63—C62 | 115.5 (10) |
C15—C14—Si1 | 123.9 (8) | C64—C63—C62 | 124.6 (10) |
C14—C15—F15 | 119.8 (10) | C63—C64—C65 | 110.1 (10) |
C14—C15—C16 | 124.4 (10) | C63—C64—Si6 | 124.4 (8) |
F15—C15—C16 | 115.8 (10) | C65—C64—Si6 | 125.5 (8) |
C11—C16—C15 | 125.7 (9) | C66—C65—C64 | 127.2 (9) |
C11—C16—F16 | 117.8 (9) | C66—C65—F65 | 114.9 (10) |
C15—C16—F16 | 116.5 (10) | C64—C65—F65 | 117.9 (10) |
C18—Si1—C17 | 107.3 (6) | F66—C66—C65 | 117.3 (9) |
C18—Si1—C14 | 112.1 (5) | F66—C66—C61 | 122.7 (10) |
C17—Si1—C14 | 108.0 (5) | C65—C66—C61 | 120.0 (10) |
C18—Si1—C19 | 108.2 (6) | C68—Si6—C67 | 107.3 (6) |
C17—Si1—C19 | 112.5 (6) | C68—Si6—C64 | 111.2 (5) |
C14—Si1—C19 | 108.9 (6) | C67—Si6—C64 | 109.5 (5) |
Si1—C17—H17A | 109.5 | C68—Si6—C69 | 110.2 (8) |
Si1—C17—H17B | 109.5 | C67—Si6—C69 | 109.8 (7) |
H17A—C17—H17B | 109.5 | C64—Si6—C69 | 108.9 (7) |
Si1—C17—H17C | 109.5 | Si6—C67—H67A | 109.5 |
H17A—C17—H17C | 109.5 | Si6—C67—H67B | 109.5 |
H17B—C17—H17C | 109.5 | H67A—C67—H67B | 109.5 |
Si1—C18—H18A | 109.5 | Si6—C67—H67C | 109.5 |
Si1—C18—H18B | 109.5 | H67A—C67—H67C | 109.5 |
H18A—C18—H18B | 109.5 | H67B—C67—H67C | 109.5 |
Si1—C18—H18C | 109.5 | Si6—C68—H68A | 109.5 |
H18A—C18—H18C | 109.5 | Si6—C68—H68B | 109.5 |
H18B—C18—H18C | 109.5 | H68A—C68—H68B | 109.5 |
C193—C19—C192 | 107.3 (12) | Si6—C68—H68C | 109.5 |
C193—C19—C191 | 114.1 (12) | H68A—C68—H68C | 109.5 |
C192—C19—C191 | 108.8 (12) | H68B—C68—H68C | 109.5 |
C193—C19—Si1 | 109.7 (9) | C691—C69—C693 | 104.4 (18) |
C192—C19—Si1 | 109.3 (9) | C691—C69—C692 | 109.8 (18) |
C191—C19—Si1 | 107.7 (10) | C693—C69—C692 | 113.9 (16) |
C19—C191—H19A | 109.5 | C691—C69—Si6 | 109.0 (13) |
C19—C191—H19B | 109.5 | C693—C69—Si6 | 115.2 (13) |
H19A—C191—H19B | 109.5 | C692—C69—Si6 | 104.5 (13) |
C19—C191—H19C | 109.5 | C69—C691—H69A | 109.5 |
H19A—C191—H19C | 109.5 | C69—C691—H69B | 109.5 |
H19B—C191—H19C | 109.5 | H69A—C691—H69B | 109.5 |
C19—C192—H19D | 109.5 | C69—C691—H69C | 109.5 |
C19—C192—H19E | 109.5 | H69A—C691—H69C | 109.5 |
H19D—C192—H19E | 109.5 | H69B—C691—H69C | 109.5 |
C19—C192—H19F | 109.5 | C69—C692—H69D | 109.5 |
H19D—C192—H19F | 109.5 | C69—C692—H69E | 109.5 |
H19E—C192—H19F | 109.5 | H69D—C692—H69E | 109.5 |
C19—C193—H19G | 109.5 | C69—C692—H69F | 109.5 |
C19—C193—H19H | 109.5 | H69D—C692—H69F | 109.5 |
H19G—C193—H19H | 109.5 | H69E—C692—H69F | 109.5 |
C19—C193—H19I | 109.5 | C69—C693—H69G | 109.5 |
H19G—C193—H19I | 109.5 | C69—C693—H69H | 109.5 |
H19H—C193—H19I | 109.5 | H69G—C693—H69H | 109.5 |
C26—C21—C22 | 111.2 (9) | C69—C693—H69I | 109.5 |
C26—C21—B1 | 127.7 (10) | H69G—C693—H69I | 109.5 |
C22—C21—B1 | 120.0 (9) | H69H—C693—H69I | 109.5 |
C23—C22—F22 | 117.2 (9) | C72—C71—C76 | 110.6 (10) |
C23—C22—C21 | 125.5 (10) | C72—C71—B2 | 130.6 (9) |
F22—C22—C21 | 117.2 (9) | C76—C71—B2 | 117.9 (10) |
F23—C23—C22 | 118.0 (10) | C73—C72—F72 | 116.0 (9) |
F23—C23—C24 | 121.2 (10) | C73—C72—C71 | 126.1 (10) |
C22—C23—C24 | 120.8 (10) | F72—C72—C71 | 117.9 (10) |
C25—C24—C23 | 114.6 (10) | F73—C73—C74 | 120.3 (11) |
C25—C24—Si2 | 124.4 (9) | F73—C73—C72 | 117.7 (9) |
C23—C24—Si2 | 121.0 (9) | C74—C73—C72 | 122.0 (11) |
F25—C25—C24 | 120.3 (10) | C73—C74—C75 | 116.3 (11) |
F25—C25—C26 | 116.7 (9) | C73—C74—Si7 | 123.9 (9) |
C24—C25—C26 | 122.9 (10) | C75—C74—Si7 | 119.6 (9) |
F26—C26—C25 | 115.6 (9) | F75—C75—C74 | 124.0 (11) |
F26—C26—C21 | 119.5 (10) | F75—C75—C76 | 115.5 (11) |
C25—C26—C21 | 124.9 (10) | C74—C75—C76 | 120.5 (10) |
C27—Si2—C28 | 109.5 (5) | F76—C76—C71 | 119.1 (10) |
C27—Si2—C24 | 109.9 (5) | F76—C76—C75 | 116.4 (10) |
C28—Si2—C24 | 110.1 (5) | C71—C76—C75 | 124.4 (10) |
C27—Si2—C29 | 113.3 (6) | C77—Si7—C79 | 113.5 (9) |
C28—Si2—C29 | 108.3 (6) | C77—Si7—C74 | 109.9 (6) |
C24—Si2—C29 | 105.7 (5) | C79—Si7—C74 | 104.7 (8) |
Si2—C27—H27A | 109.5 | C77—Si7—C78 | 110.3 (7) |
Si2—C27—H27B | 109.5 | C79—Si7—C78 | 110.1 (9) |
H27A—C27—H27B | 109.5 | C74—Si7—C78 | 108.0 (7) |
Si2—C27—H27C | 109.5 | Si7—C77—H77A | 109.5 |
H27A—C27—H27C | 109.5 | Si7—C77—H77B | 109.5 |
H27B—C27—H27C | 109.5 | H77A—C77—H77B | 109.5 |
Si2—C28—H28A | 109.5 | Si7—C77—H77C | 109.5 |
Si2—C28—H28B | 109.5 | H77A—C77—H77C | 109.5 |
H28A—C28—H28B | 109.5 | H77B—C77—H77C | 109.5 |
Si2—C28—H28C | 109.5 | Si7—C78—H78A | 109.5 |
H28A—C28—H28C | 109.5 | Si7—C78—H78B | 109.5 |
H28B—C28—H28C | 109.5 | H78A—C78—H78B | 109.5 |
C292—C29—C291 | 110.2 (12) | Si7—C78—H78C | 109.5 |
C292—C29—C293 | 109.9 (12) | H78A—C78—H78C | 109.5 |
C291—C29—C293 | 109.5 (12) | H78B—C78—H78C | 109.5 |
C292—C29—Si2 | 111.0 (9) | C793—C79—C791 | 112 (2) |
C291—C29—Si2 | 106.0 (9) | C793—C79—C792 | 111 (2) |
C293—C29—Si2 | 110.3 (9) | C791—C79—C792 | 102.0 (19) |
C29—C291—H29A | 109.5 | C793—C79—Si7 | 110.7 (16) |
C29—C291—H29B | 109.5 | C791—C79—Si7 | 112.5 (14) |
H29A—C291—H29B | 109.5 | C792—C79—Si7 | 108.0 (19) |
C29—C291—H29C | 109.5 | C79—C791—H79A | 109.5 |
H29A—C291—H29C | 109.5 | C79—C791—H79B | 109.5 |
H29B—C291—H29C | 109.5 | H79A—C791—H79B | 109.5 |
C29—C292—H29D | 109.5 | C79—C791—H79C | 109.5 |
C29—C292—H29E | 109.5 | H79A—C791—H79C | 109.5 |
H29D—C292—H29E | 109.5 | H79B—C791—H79C | 109.5 |
C29—C292—H29F | 109.5 | C79—C792—H79D | 109.5 |
H29D—C292—H29F | 109.5 | C79—C792—H79E | 109.5 |
H29E—C292—H29F | 109.5 | H79D—C792—H79E | 109.5 |
C29—C293—H29G | 109.5 | C79—C792—H79F | 109.5 |
C29—C293—H29H | 109.5 | H79D—C792—H79F | 109.5 |
H29G—C293—H29H | 109.5 | H79E—C792—H79F | 109.5 |
C29—C293—H29I | 109.5 | C79—C793—H79G | 109.5 |
H29G—C293—H29I | 109.5 | C79—C793—H79H | 109.5 |
H29H—C293—H29I | 109.5 | H79G—C793—H79H | 109.5 |
C32—C31—C36 | 113.4 (9) | C79—C793—H79I | 109.5 |
C32—C31—B1 | 119.6 (10) | H79G—C793—H79I | 109.5 |
C36—C31—B1 | 126.0 (10) | H79H—C793—H79I | 109.5 |
F32—C32—C31 | 120.7 (10) | C86—C81—C82 | 110.8 (10) |
F32—C32—C33 | 116.7 (9) | C86—C81—B2 | 130.6 (10) |
C31—C32—C33 | 122.5 (9) | C82—C81—B2 | 118.6 (10) |
F33—C33—C34 | 120.4 (11) | C83—C82—F82 | 119.2 (10) |
F33—C33—C32 | 117.1 (9) | C83—C82—C81 | 123.4 (10) |
C34—C33—C32 | 122.5 (10) | F82—C82—C81 | 117.4 (10) |
C35—C34—C33 | 114.0 (10) | C84—C83—C82 | 125.4 (11) |
C35—C34—Si3 | 123.1 (8) | C84—C83—F83 | 120.1 (10) |
C33—C34—Si3 | 121.4 (9) | C82—C83—F83 | 114.6 (10) |
C34—C35—F35 | 120.4 (9) | C83—C84—C85 | 112.2 (10) |
C34—C35—C36 | 123.8 (9) | C83—C84—Si8 | 123.6 (9) |
F35—C35—C36 | 115.6 (9) | C85—C84—Si8 | 124.2 (8) |
F36—C36—C35 | 115.9 (9) | F85—C85—C84 | 119.1 (10) |
F36—C36—C31 | 120.3 (9) | F85—C85—C86 | 117.1 (10) |
C35—C36—C31 | 123.7 (9) | C84—C85—C86 | 123.8 (10) |
C37—Si3—C39 | 112.4 (7) | C81—C86—F86 | 119.2 (9) |
C37—Si3—C38 | 102.8 (7) | C81—C86—C85 | 124.4 (11) |
C39—Si3—C38 | 112.2 (7) | F86—C86—C85 | 116.3 (9) |
C37—Si3—C34 | 111.0 (6) | C88—Si8—C89 | 109.5 (6) |
C39—Si3—C34 | 108.1 (6) | C88—Si8—C84 | 109.6 (5) |
C38—Si3—C34 | 110.3 (6) | C89—Si8—C84 | 109.2 (5) |
Si3—C37—H37A | 109.5 | C88—Si8—C87 | 108.3 (7) |
Si3—C37—H37B | 109.5 | C89—Si8—C87 | 112.5 (6) |
H37A—C37—H37B | 109.5 | C84—Si8—C87 | 107.7 (5) |
Si3—C37—H37C | 109.5 | Si8—C87—H87A | 109.5 |
H37A—C37—H37C | 109.5 | Si8—C87—H87B | 109.5 |
H37B—C37—H37C | 109.5 | H87A—C87—H87B | 109.5 |
Si3—C38—H38A | 109.5 | Si8—C87—H87C | 109.5 |
Si3—C38—H38B | 109.5 | H87A—C87—H87C | 109.5 |
H38A—C38—H38B | 109.5 | H87B—C87—H87C | 109.5 |
Si3—C38—H38C | 109.5 | Si8—C88—H88A | 109.5 |
H38A—C38—H38C | 109.5 | Si8—C88—H88B | 109.5 |
H38B—C38—H38C | 109.5 | H88A—C88—H88B | 109.5 |
C393—C39—C392 | 109.0 (12) | Si8—C88—H88C | 109.5 |
C393—C39—C391 | 108.5 (14) | H88A—C88—H88C | 109.5 |
C392—C39—C391 | 110.4 (14) | H88B—C88—H88C | 109.5 |
C393—C39—Si3 | 111.4 (11) | C893—C89—C891 | 111.9 (12) |
C392—C39—Si3 | 109.2 (10) | C893—C89—C892 | 111.7 (11) |
C391—C39—Si3 | 108.4 (9) | C891—C89—C892 | 106.5 (11) |
C39—C391—H39A | 109.5 | C893—C89—Si8 | 109.3 (9) |
C39—C391—H39B | 109.5 | C891—C89—Si8 | 109.1 (9) |
H39A—C391—H39B | 109.5 | C892—C89—Si8 | 108.3 (9) |
C39—C391—H39C | 109.5 | C89—C891—H89A | 109.5 |
H39A—C391—H39C | 109.5 | C89—C891—H89B | 109.5 |
H39B—C391—H39C | 109.5 | H89A—C891—H89B | 109.5 |
C39—C392—H39D | 109.5 | C89—C891—H89C | 109.5 |
C39—C392—H39E | 109.5 | H89A—C891—H89C | 109.5 |
H39D—C392—H39E | 109.5 | H89B—C891—H89C | 109.5 |
C39—C392—H39F | 109.5 | C89—C892—H89D | 109.5 |
H39D—C392—H39F | 109.5 | C89—C892—H89E | 109.5 |
H39E—C392—H39F | 109.5 | H89D—C892—H89E | 109.5 |
C39—C393—H39G | 109.5 | C89—C892—H89F | 109.5 |
C39—C393—H39H | 109.5 | H89D—C892—H89F | 109.5 |
H39G—C393—H39H | 109.5 | H89E—C892—H89F | 109.5 |
C39—C393—H39I | 109.5 | C89—C893—H89G | 109.5 |
H39G—C393—H39I | 109.5 | C89—C893—H89H | 109.5 |
H39H—C393—H39I | 109.5 | H89G—C893—H89H | 109.5 |
C46—C41—C42 | 111.2 (9) | C89—C893—H89I | 109.5 |
C46—C41—B1 | 130.1 (9) | H89G—C893—H89I | 109.5 |
C42—C41—B1 | 118.1 (9) | H89H—C893—H89I | 109.5 |
C41—C42—C43 | 125.5 (10) | C111—C1—C101 | 121.7 (9) |
C41—C42—F42 | 118.1 (10) | C111—C1—C121 | 121.2 (9) |
C43—C42—F42 | 116.4 (10) | C101—C1—C121 | 117.0 (9) |
F43—C43—C44 | 123.2 (10) | C106—C101—C102 | 118.5 (10) |
F43—C43—C42 | 115.4 (10) | C106—C101—C1 | 122.4 (9) |
C44—C43—C42 | 121.5 (10) | C102—C101—C1 | 119.1 (10) |
C45—C44—C43 | 114.6 (10) | C103—C102—C101 | 120.8 (11) |
C45—C44—Si4 | 125.0 (9) | C103—C102—H102 | 119.6 |
C43—C44—Si4 | 120.3 (9) | C101—C102—H102 | 119.6 |
C44—C45—F45 | 121.6 (10) | C102—C103—C104 | 119.3 (12) |
C44—C45—C46 | 124.3 (10) | C102—C103—H103 | 120.3 |
F45—C45—C46 | 113.8 (9) | C104—C103—H103 | 120.3 |
F46—C46—C41 | 119.8 (10) | C103—C104—C105 | 120.7 (12) |
F46—C46—C45 | 117.4 (9) | C103—C104—H104 | 119.6 |
C41—C46—C45 | 122.8 (9) | C105—C104—H104 | 119.6 |
C48—Si4—C47 | 108.0 (7) | C106—C105—C104 | 118.3 (13) |
C48—Si4—C49 | 112.1 (8) | C106—C105—H105 | 120.9 |
C47—Si4—C49 | 112.3 (7) | C104—C105—H105 | 120.9 |
C48—Si4—C44 | 110.4 (6) | C105—C106—C101 | 122.4 (11) |
C47—Si4—C44 | 110.6 (6) | C105—C106—H106 | 118.8 |
C49—Si4—C44 | 103.5 (6) | C101—C106—H106 | 118.8 |
Si4—C47—H47A | 109.5 | C112—C111—C116 | 116.6 (10) |
Si4—C47—H47B | 109.5 | C112—C111—C1 | 122.8 (10) |
H47A—C47—H47B | 109.5 | C116—C111—C1 | 120.6 (10) |
Si4—C47—H47C | 109.5 | C113—C112—C111 | 124.1 (11) |
H47A—C47—H47C | 109.5 | C113—C112—H112 | 118.0 |
H47B—C47—H47C | 109.5 | C111—C112—H112 | 118.0 |
Si4—C48—H48A | 109.5 | C114—C113—C112 | 116.7 (13) |
Si4—C48—H48B | 109.5 | C114—C113—H113 | 121.7 |
H48A—C48—H48B | 109.5 | C112—C113—H113 | 121.7 |
Si4—C48—H48C | 109.5 | C113—C114—C115 | 124.6 (13) |
H48A—C48—H48C | 109.5 | C113—C114—H114 | 117.7 |
H48B—C48—H48C | 109.5 | C115—C114—H114 | 117.7 |
C491—C49—C492 | 112.4 (16) | C116—C115—C114 | 115.3 (13) |
C491—C49—C493 | 107.9 (15) | C116—C115—H115 | 122.4 |
C492—C49—C493 | 108.2 (13) | C114—C115—H115 | 122.4 |
C491—C49—Si4 | 110.2 (11) | C115—C116—C111 | 122.8 (12) |
C492—C49—Si4 | 113.6 (12) | C115—C116—H116 | 118.6 |
C493—C49—Si4 | 104.0 (12) | C111—C116—H116 | 118.6 |
C49—C491—H49A | 109.5 | C126—C121—C122 | 119.6 (10) |
C49—C491—H49B | 109.5 | C126—C121—C1 | 120.1 (9) |
H49A—C491—H49B | 109.5 | C122—C121—C1 | 120.2 (9) |
C49—C491—H49C | 109.5 | C123—C122—C121 | 119.5 (10) |
H49A—C491—H49C | 109.5 | C123—C122—H122 | 120.2 |
H49B—C491—H49C | 109.5 | C121—C122—H122 | 120.2 |
C49—C492—H49D | 109.5 | C124—C123—C122 | 122.6 (10) |
C49—C492—H49E | 109.5 | C124—C123—H123 | 118.7 |
H49D—C492—H49E | 109.5 | C122—C123—H123 | 118.7 |
C49—C492—H49F | 109.5 | C123—C124—C125 | 117.6 (11) |
H49D—C492—H49F | 109.5 | C123—C124—H124 | 121.2 |
H49E—C492—H49F | 109.5 | C125—C124—H124 | 121.2 |
C49—C493—H49G | 109.5 | C126—C125—C124 | 121.0 (12) |
C49—C493—H49H | 109.5 | C126—C125—H125 | 119.5 |
H49G—C493—H49H | 109.5 | C124—C125—H125 | 119.5 |
C49—C493—H49I | 109.5 | C125—C126—C121 | 119.6 (10) |
H49G—C493—H49I | 109.5 | C125—C126—H126 | 120.2 |
H49H—C493—H49I | 109.5 | C121—C126—H126 | 120.2 |
C51—B2—C71 | 116.3 (10) | C221—C2—C211 | 120.0 (9) |
C51—B2—C81 | 102.0 (8) | C221—C2—C201 | 119.3 (10) |
C71—B2—C81 | 111.1 (10) | C211—C2—C201 | 120.6 (9) |
C51—B2—C61 | 116.1 (10) | C206—C201—C202 | 118.4 (10) |
C71—B2—C61 | 100.3 (7) | C206—C201—C2 | 122.3 (10) |
C81—B2—C61 | 111.4 (9) | C202—C201—C2 | 119.3 (10) |
C52—C51—C56 | 112.9 (10) | C203—C202—C201 | 116.1 (11) |
C52—C51—B2 | 129.4 (11) | C203—C202—H202 | 122.0 |
C56—C51—B2 | 117.6 (10) | C201—C202—H202 | 122.0 |
F52—C52—C51 | 119.4 (11) | C202—C203—C204 | 123.4 (11) |
F52—C52—C53 | 117.0 (10) | C202—C203—H203 | 118.3 |
C51—C52—C53 | 123.5 (10) | C204—C203—H203 | 118.3 |
C54—C53—F53 | 122.5 (11) | C205—C204—C203 | 120.0 (11) |
C54—C53—C52 | 123.7 (10) | C205—C204—H204 | 120.0 |
F53—C53—C52 | 113.5 (10) | C203—C204—H204 | 120.0 |
C53—C54—C55 | 115.1 (11) | C206—C205—C204 | 119.3 (11) |
C53—C54—Si5 | 122.7 (9) | C206—C205—H205 | 120.4 |
C55—C54—Si5 | 122.1 (9) | C204—C205—H205 | 120.4 |
F55—C55—C54 | 121.6 (11) | C205—C206—C201 | 122.8 (11) |
F55—C55—C56 | 117.6 (11) | C205—C206—H206 | 118.6 |
C54—C55—C56 | 120.5 (11) | C201—C206—H206 | 118.6 |
F56—C56—C51 | 121.2 (10) | C212—C211—C216 | 116.2 (10) |
F56—C56—C55 | 114.7 (10) | C212—C211—C2 | 124.6 (10) |
C51—C56—C55 | 124.0 (11) | C216—C211—C2 | 119.2 (10) |
C59—Si5—C58 | 110.1 (7) | C211—C212—C213 | 124.7 (12) |
C59—Si5—C57 | 111.5 (6) | C211—C212—H212 | 117.7 |
C58—Si5—C57 | 108.5 (6) | C213—C212—H212 | 117.7 |
C59—Si5—C54 | 107.3 (6) | C212—C213—C214 | 113.9 (12) |
C58—Si5—C54 | 110.0 (6) | C212—C213—H213 | 123.0 |
C57—Si5—C54 | 109.5 (6) | C214—C213—H213 | 123.0 |
Si5—C57—H57A | 109.5 | C215—C214—C213 | 124.9 (12) |
Si5—C57—H57B | 109.5 | C215—C214—H214 | 117.5 |
H57A—C57—H57B | 109.5 | C213—C214—H214 | 117.5 |
Si5—C57—H57C | 109.5 | C216—C215—C214 | 116.8 (13) |
H57A—C57—H57C | 109.5 | C216—C215—H215 | 121.6 |
H57B—C57—H57C | 109.5 | C214—C215—H215 | 121.6 |
Si5—C58—H58A | 109.5 | C215—C216—C211 | 123.4 (12) |
Si5—C58—H58B | 109.5 | C215—C216—H216 | 118.3 |
H58A—C58—H58B | 109.5 | C211—C216—H216 | 118.3 |
Si5—C58—H58C | 109.5 | C226—C221—C222 | 119.2 (10) |
H58A—C58—H58C | 109.5 | C226—C221—C2 | 120.5 (10) |
H58B—C58—H58C | 109.5 | C222—C221—C2 | 120.3 (9) |
C592—C59—C593 | 108.7 (12) | C223—C222—C221 | 122.2 (10) |
C592—C59—C591 | 107.4 (12) | C223—C222—H222 | 118.9 |
C593—C59—C591 | 107.0 (13) | C221—C222—H222 | 118.9 |
C592—C59—Si5 | 113.7 (9) | C222—C223—C224 | 118.3 (12) |
C593—C59—Si5 | 111.1 (10) | C222—C223—H223 | 120.8 |
C591—C59—Si5 | 108.6 (11) | C224—C223—H223 | 120.8 |
C59—C591—H59A | 109.5 | C223—C224—C225 | 121.9 (11) |
C59—C591—H59B | 109.5 | C223—C224—H224 | 119.0 |
H59A—C591—H59B | 109.5 | C225—C224—H224 | 119.0 |
C59—C591—H59C | 109.5 | C226—C225—C224 | 117.8 (10) |
H59A—C591—H59C | 109.5 | C226—C225—H225 | 121.1 |
H59B—C591—H59C | 109.5 | C224—C225—H225 | 121.1 |
C59—C592—H59D | 109.5 | C221—C226—C225 | 120.5 (11) |
C59—C592—H59E | 109.5 | C221—C226—H226 | 119.8 |
H59D—C592—H59E | 109.5 | C225—C226—H226 | 119.8 |
C31—B1—C11—C16 | −57.3 (14) | C58—Si5—C59—C592 | 52.3 (12) |
C41—B1—C11—C16 | −174.4 (9) | C57—Si5—C59—C592 | 172.7 (10) |
C21—B1—C11—C16 | 65.1 (13) | C54—Si5—C59—C592 | −67.4 (12) |
C31—B1—C11—C12 | 135.4 (11) | C58—Si5—C59—C593 | 175.3 (10) |
C41—B1—C11—C12 | 18.3 (15) | C57—Si5—C59—C593 | −64.3 (11) |
C21—B1—C11—C12 | −102.3 (12) | C54—Si5—C59—C593 | 55.6 (11) |
C16—C11—C12—F12 | 179.1 (9) | C58—Si5—C59—C591 | −67.3 (13) |
B1—C11—C12—F12 | −12.5 (16) | C57—Si5—C59—C591 | 53.2 (13) |
C16—C11—C12—C13 | −0.3 (15) | C54—Si5—C59—C591 | 173.1 (11) |
B1—C11—C12—C13 | 168.1 (10) | C51—B2—C61—C62 | −170.1 (10) |
F12—C12—C13—C14 | −178.0 (10) | C71—B2—C61—C62 | 63.7 (12) |
C11—C12—C13—C14 | 1.4 (19) | C81—B2—C61—C62 | −53.9 (14) |
F12—C12—C13—F13 | 1.3 (14) | C51—B2—C61—C66 | 19.1 (15) |
C11—C12—C13—F13 | −179.3 (9) | C71—B2—C61—C66 | −107.1 (11) |
C12—C13—C14—C15 | −0.8 (17) | C81—B2—C61—C66 | 135.2 (11) |
F13—C13—C14—C15 | 180.0 (9) | C66—C61—C62—F62 | 176.3 (9) |
C12—C13—C14—Si1 | −172.5 (9) | B2—C61—C62—F62 | 4.6 (15) |
F13—C13—C14—Si1 | 8.2 (15) | C66—C61—C62—C63 | 1.2 (16) |
C13—C14—C15—F15 | −179.8 (9) | B2—C61—C62—C63 | −170.5 (11) |
Si1—C14—C15—F15 | −7.9 (15) | C61—C62—C63—F63 | 178.5 (10) |
C13—C14—C15—C16 | −0.8 (16) | F62—C62—C63—F63 | 3.3 (15) |
Si1—C14—C15—C16 | 171.1 (9) | C61—C62—C63—C64 | −2.9 (19) |
C12—C11—C16—C15 | −1.2 (16) | F62—C62—C63—C64 | −178.1 (10) |
B1—C11—C16—C15 | −170.6 (10) | F63—C63—C64—C65 | −178.2 (10) |
C12—C11—C16—F16 | 178.3 (9) | C62—C63—C64—C65 | 3.3 (17) |
B1—C11—C16—F16 | 8.9 (15) | F63—C63—C64—Si6 | 0.5 (16) |
C14—C15—C16—C11 | 2.0 (19) | C62—C63—C64—Si6 | −178.0 (9) |
F15—C15—C16—C11 | −179.0 (10) | C63—C64—C65—C66 | −2.6 (17) |
C14—C15—C16—F16 | −177.5 (10) | Si6—C64—C65—C66 | 178.7 (9) |
F15—C15—C16—F16 | 1.5 (14) | C63—C64—C65—F65 | 176.6 (10) |
C13—C14—Si1—C18 | −28.7 (12) | Si6—C64—C65—F65 | −2.1 (16) |
C15—C14—Si1—C18 | 160.7 (10) | C64—C65—C66—F66 | 179.3 (11) |
C13—C14—Si1—C17 | −146.7 (10) | F65—C65—C66—F66 | 0.1 (15) |
C15—C14—Si1—C17 | 42.8 (11) | C64—C65—C66—C61 | 1.3 (19) |
C13—C14—Si1—C19 | 90.9 (11) | F65—C65—C66—C61 | −177.9 (9) |
C15—C14—Si1—C19 | −79.7 (11) | C62—C61—C66—F66 | −178.3 (9) |
C18—Si1—C19—C193 | −177.5 (10) | B2—C61—C66—F66 | −6.7 (16) |
C17—Si1—C19—C193 | −59.2 (11) | C62—C61—C66—C65 | −0.4 (15) |
C14—Si1—C19—C193 | 60.5 (11) | B2—C61—C66—C65 | 171.2 (10) |
C18—Si1—C19—C192 | 65.2 (11) | C63—C64—Si6—C68 | 159.4 (10) |
C17—Si1—C19—C192 | −176.6 (9) | C65—C64—Si6—C68 | −22.1 (12) |
C14—Si1—C19—C192 | −56.9 (10) | C63—C64—Si6—C67 | 41.0 (12) |
C18—Si1—C19—C191 | −52.8 (10) | C65—C64—Si6—C67 | −140.5 (10) |
C17—Si1—C19—C191 | 65.5 (10) | C63—C64—Si6—C69 | −79.1 (12) |
C14—Si1—C19—C191 | −174.8 (9) | C65—C64—Si6—C69 | 99.4 (12) |
C11—B1—C21—C26 | −102.9 (12) | C68—Si6—C69—C691 | 62.1 (18) |
C31—B1—C21—C26 | 21.8 (15) | C67—Si6—C69—C691 | −180.0 (15) |
C41—B1—C21—C26 | 134.4 (11) | C64—Si6—C69—C691 | −60.1 (18) |
C11—B1—C21—C22 | 64.1 (12) | C68—Si6—C69—C693 | 179.0 (13) |
C31—B1—C21—C22 | −171.2 (9) | C67—Si6—C69—C693 | −63.1 (16) |
C41—B1—C21—C22 | −58.6 (13) | C64—Si6—C69—C693 | 56.8 (15) |
C26—C21—C22—C23 | −0.4 (15) | C68—Si6—C69—C692 | −55.2 (14) |
B1—C21—C22—C23 | −169.4 (11) | C67—Si6—C69—C692 | 62.7 (14) |
C26—C21—C22—F22 | 178.4 (8) | C64—Si6—C69—C692 | −177.4 (12) |
B1—C21—C22—F22 | 9.4 (14) | C51—B2—C71—C72 | 134.8 (12) |
F22—C22—C23—F23 | 0.5 (15) | C81—B2—C71—C72 | 18.7 (17) |
C21—C22—C23—F23 | 179.3 (9) | C61—B2—C71—C72 | −99.2 (13) |
F22—C22—C23—C24 | −177.0 (9) | C51—B2—C71—C76 | −57.1 (14) |
C21—C22—C23—C24 | 1.8 (17) | C81—B2—C71—C76 | −173.2 (9) |
F23—C23—C24—C25 | 179.7 (10) | C61—B2—C71—C76 | 68.9 (12) |
C22—C23—C24—C25 | −2.8 (16) | C76—C71—C72—C73 | 0.5 (17) |
F23—C23—C24—Si2 | −3.7 (15) | B2—C71—C72—C73 | 169.4 (11) |
C22—C23—C24—Si2 | 173.8 (8) | C76—C71—C72—F72 | −178.7 (9) |
C23—C24—C25—F25 | −179.6 (9) | B2—C71—C72—F72 | −9.8 (18) |
Si2—C24—C25—F25 | 3.9 (15) | F72—C72—C73—F73 | −1.2 (15) |
C23—C24—C25—C26 | 2.9 (16) | C71—C72—C73—F73 | 179.6 (10) |
Si2—C24—C25—C26 | −173.7 (8) | F72—C72—C73—C74 | 178.0 (10) |
F25—C25—C26—F26 | 1.1 (14) | C71—C72—C73—C74 | −1.2 (19) |
C24—C25—C26—F26 | 178.7 (9) | F73—C73—C74—C75 | 179.9 (10) |
F25—C25—C26—C21 | −179.4 (9) | C72—C73—C74—C75 | 0.7 (18) |
C24—C25—C26—C21 | −1.7 (17) | F73—C73—C74—Si7 | 4.5 (17) |
C22—C21—C26—F26 | 179.8 (8) | C72—C73—C74—Si7 | −174.7 (9) |
B1—C21—C26—F26 | −12.3 (16) | C73—C74—C75—F75 | −179.5 (11) |
C22—C21—C26—C25 | 0.3 (15) | Si7—C74—C75—F75 | −3.8 (16) |
B1—C21—C26—C25 | 168.2 (10) | C73—C74—C75—C76 | 0.3 (17) |
C25—C24—Si2—C27 | −144.8 (10) | Si7—C74—C75—C76 | 175.9 (9) |
C23—C24—Si2—C27 | 38.9 (11) | C72—C71—C76—F76 | 177.2 (9) |
C25—C24—Si2—C28 | −24.1 (11) | B2—C71—C76—F76 | 6.8 (15) |
C23—C24—Si2—C28 | 159.6 (9) | C72—C71—C76—C75 | 0.5 (16) |
C25—C24—Si2—C29 | 92.7 (11) | B2—C71—C76—C75 | −169.9 (10) |
C23—C24—Si2—C29 | −83.7 (10) | F75—C75—C76—F76 | 2.0 (14) |
C27—Si2—C29—C292 | −178.8 (9) | C74—C75—C76—F76 | −177.7 (10) |
C28—Si2—C29—C292 | 59.5 (11) | F75—C75—C76—C71 | 178.8 (10) |
C24—Si2—C29—C292 | −58.4 (11) | C74—C75—C76—C71 | −0.9 (18) |
C27—Si2—C29—C291 | 61.6 (11) | C73—C74—Si7—C77 | −144.3 (11) |
C28—Si2—C29—C291 | −60.1 (11) | C75—C74—Si7—C77 | 40.4 (12) |
C24—Si2—C29—C291 | −178.0 (9) | C73—C74—Si7—C79 | 93.4 (13) |
C27—Si2—C29—C293 | −56.8 (11) | C75—C74—Si7—C79 | −81.9 (12) |
C28—Si2—C29—C293 | −178.5 (9) | C73—C74—Si7—C78 | −23.9 (13) |
C24—Si2—C29—C293 | 63.6 (11) | C75—C74—Si7—C78 | 160.8 (10) |
C11—B1—C31—C32 | 173.7 (9) | C77—Si7—C79—C793 | −50 (2) |
C41—B1—C31—C32 | −61.9 (12) | C74—Si7—C79—C793 | 69.8 (19) |
C21—B1—C31—C32 | 57.0 (13) | C78—Si7—C79—C793 | −174.3 (17) |
C11—B1—C31—C36 | −18.2 (15) | C77—Si7—C79—C791 | −176.2 (15) |
C41—B1—C31—C36 | 106.2 (11) | C74—Si7—C79—C791 | −56.3 (18) |
C21—B1—C31—C36 | −135.0 (10) | C78—Si7—C79—C791 | 59.5 (18) |
C36—C31—C32—F32 | −178.0 (9) | C77—Si7—C79—C792 | 72.0 (19) |
B1—C31—C32—F32 | −8.5 (15) | C74—Si7—C79—C792 | −168.1 (17) |
C36—C31—C32—C33 | −0.4 (15) | C78—Si7—C79—C792 | −52.3 (19) |
B1—C31—C32—C33 | 169.1 (10) | C51—B2—C81—C86 | 108.8 (13) |
F32—C32—C33—F33 | −1.9 (14) | C71—B2—C81—C86 | −126.5 (12) |
C31—C32—C33—F33 | −179.6 (9) | C61—B2—C81—C86 | −15.6 (17) |
F32—C32—C33—C34 | 177.9 (9) | C51—B2—C81—C82 | −67.4 (13) |
C31—C32—C33—C34 | 0.3 (17) | C71—B2—C81—C82 | 57.3 (13) |
F33—C33—C34—C35 | 177.9 (9) | C61—B2—C81—C82 | 168.2 (10) |
C32—C33—C34—C35 | −1.9 (16) | C86—C81—C82—C83 | 3.4 (16) |
F33—C33—C34—Si3 | 11.5 (14) | B2—C81—C82—C83 | −179.7 (10) |
C32—C33—C34—Si3 | −168.3 (8) | C86—C81—C82—F82 | −179.5 (9) |
C33—C34—C35—F35 | 179.9 (9) | B2—C81—C82—F82 | −2.6 (15) |
Si3—C34—C35—F35 | −13.9 (14) | F82—C82—C83—C84 | 179.6 (10) |
C33—C34—C35—C36 | 4.0 (16) | C81—C82—C83—C84 | −3.4 (19) |
Si3—C34—C35—C36 | 170.1 (8) | F82—C82—C83—F83 | −0.3 (15) |
C34—C35—C36—F36 | −179.8 (9) | C81—C82—C83—F83 | 176.7 (10) |
F35—C35—C36—F36 | 4.1 (13) | C82—C83—C84—C85 | 1.7 (17) |
C34—C35—C36—C31 | −4.5 (17) | F83—C83—C84—C85 | −178.4 (9) |
F35—C35—C36—C31 | 179.3 (9) | C82—C83—C84—Si8 | −180.0 (9) |
C32—C31—C36—F36 | 177.5 (9) | F83—C83—C84—Si8 | −0.1 (15) |
B1—C31—C36—F36 | 8.8 (15) | C83—C84—C85—F85 | 179.8 (9) |
C32—C31—C36—C35 | 2.4 (15) | Si8—C84—C85—F85 | 1.5 (15) |
B1—C31—C36—C35 | −166.3 (10) | C83—C84—C85—C86 | −0.6 (16) |
C35—C34—Si3—C37 | 153.0 (10) | Si8—C84—C85—C86 | −178.9 (8) |
C33—C34—Si3—C37 | −41.8 (11) | C82—C81—C86—F86 | 175.7 (9) |
C35—C34—Si3—C39 | −83.3 (10) | B2—C81—C86—F86 | −0.8 (18) |
C33—C34—Si3—C39 | 81.8 (10) | C82—C81—C86—C85 | −2.4 (16) |
C35—C34—Si3—C38 | 39.8 (11) | B2—C81—C86—C85 | −178.8 (11) |
C33—C34—Si3—C38 | −155.1 (9) | F85—C85—C86—C81 | −179.3 (10) |
C37—Si3—C39—C393 | −62.7 (13) | C84—C85—C86—C81 | 1.2 (18) |
C38—Si3—C39—C393 | 52.6 (13) | F85—C85—C86—F86 | 2.6 (14) |
C34—Si3—C39—C393 | 174.5 (11) | C84—C85—C86—F86 | −176.9 (10) |
C37—Si3—C39—C392 | 57.8 (12) | C83—C84—Si8—C88 | 28.2 (12) |
C38—Si3—C39—C392 | 173.1 (10) | C85—C84—Si8—C88 | −153.7 (10) |
C34—Si3—C39—C392 | −65.0 (11) | C83—C84—Si8—C89 | −91.7 (11) |
C37—Si3—C39—C391 | 178.0 (11) | C85—C84—Si8—C89 | 86.4 (11) |
C38—Si3—C39—C391 | −66.7 (13) | C83—C84—Si8—C87 | 145.8 (10) |
C34—Si3—C39—C391 | 55.2 (13) | C85—C84—Si8—C87 | −36.1 (11) |
C11—B1—C41—C46 | −131.5 (11) | C88—Si8—C89—C893 | −70.1 (10) |
C31—B1—C41—C46 | 103.2 (12) | C84—Si8—C89—C893 | 49.9 (10) |
C21—B1—C41—C46 | −16.3 (16) | C87—Si8—C89—C893 | 169.4 (9) |
C11—B1—C41—C42 | 58.2 (13) | C88—Si8—C89—C891 | 52.5 (12) |
C31—B1—C41—C42 | −67.1 (12) | C84—Si8—C89—C891 | 172.5 (10) |
C21—B1—C41—C42 | 173.5 (9) | C87—Si8—C89—C891 | −68.0 (11) |
C46—C41—C42—C43 | 0.6 (16) | C88—Si8—C89—C892 | 168.0 (9) |
B1—C41—C42—C43 | 172.6 (10) | C84—Si8—C89—C892 | −72.0 (10) |
C46—C41—C42—F42 | −177.5 (8) | C87—Si8—C89—C892 | 47.6 (10) |
B1—C41—C42—F42 | −5.5 (14) | C111—C1—C101—C106 | 147.2 (11) |
C41—C42—C43—F43 | 179.6 (10) | C121—C1—C101—C106 | −29.5 (15) |
F42—C42—C43—F43 | −2.2 (14) | C111—C1—C101—C102 | −33.3 (16) |
C41—C42—C43—C44 | −0.7 (18) | C121—C1—C101—C102 | 150.0 (10) |
F42—C42—C43—C44 | 177.4 (10) | C106—C101—C102—C103 | −0.7 (17) |
F43—C43—C44—C45 | −177.8 (10) | C1—C101—C102—C103 | 179.9 (11) |
C42—C43—C44—C45 | 2.7 (17) | C101—C102—C103—C104 | 0.3 (18) |
F43—C43—C44—Si4 | 6.1 (16) | C102—C103—C104—C105 | 1 (2) |
C42—C43—C44—Si4 | −173.5 (9) | C103—C104—C105—C106 | −1 (2) |
C43—C44—C45—F45 | −178.4 (10) | C104—C105—C106—C101 | 0.6 (19) |
Si4—C44—C45—F45 | −2.5 (17) | C102—C101—C106—C105 | 0.2 (17) |
C43—C44—C45—C46 | −4.7 (18) | C1—C101—C106—C105 | 179.6 (11) |
Si4—C44—C45—C46 | 171.3 (8) | C101—C1—C111—C112 | −27.1 (17) |
C42—C41—C46—F46 | 178.4 (9) | C121—C1—C111—C112 | 149.5 (11) |
B1—C41—C46—F46 | 7.6 (16) | C101—C1—C111—C116 | 151.8 (10) |
C42—C41—C46—C45 | −2.5 (14) | C121—C1—C111—C116 | −31.7 (16) |
B1—C41—C46—C45 | −173.2 (10) | C116—C111—C112—C113 | −0.1 (18) |
C44—C45—C46—F46 | −175.9 (10) | C1—C111—C112—C113 | 178.8 (11) |
F45—C45—C46—F46 | −1.7 (13) | C111—C112—C113—C114 | 0 (2) |
C44—C45—C46—C41 | 4.9 (18) | C112—C113—C114—C115 | −1 (2) |
F45—C45—C46—C41 | 179.1 (9) | C113—C114—C115—C116 | 1.5 (19) |
C45—C44—Si4—C48 | 148.5 (11) | C114—C115—C116—C111 | −1.7 (17) |
C43—C44—Si4—C48 | −35.8 (12) | C112—C111—C116—C115 | 1.1 (17) |
C45—C44—Si4—C47 | 29.0 (13) | C1—C111—C116—C115 | −177.8 (11) |
C43—C44—Si4—C47 | −155.2 (10) | C111—C1—C121—C126 | 143.0 (11) |
C45—C44—Si4—C49 | −91.4 (12) | C101—C1—C121—C126 | −40.3 (15) |
C43—C44—Si4—C49 | 84.3 (11) | C111—C1—C121—C122 | −33.3 (16) |
C48—Si4—C49—C491 | −176.3 (12) | C101—C1—C121—C122 | 143.4 (11) |
C47—Si4—C49—C491 | −54.5 (14) | C126—C121—C122—C123 | 1.6 (17) |
C44—Si4—C49—C491 | 64.8 (14) | C1—C121—C122—C123 | 177.8 (11) |
C48—Si4—C49—C492 | 56.5 (14) | C121—C122—C123—C124 | 0.2 (19) |
C47—Si4—C49—C492 | 178.3 (12) | C122—C123—C124—C125 | −3 (2) |
C44—Si4—C49—C492 | −62.4 (13) | C123—C124—C125—C126 | 4 (2) |
C48—Si4—C49—C493 | −60.9 (13) | C124—C125—C126—C121 | −2 (2) |
C47—Si4—C49—C493 | 60.9 (13) | C122—C121—C126—C125 | −0.5 (18) |
C44—Si4—C49—C493 | −179.8 (10) | C1—C121—C126—C125 | −176.8 (11) |
C71—B2—C51—C52 | −12.4 (17) | C221—C2—C201—C206 | −27.3 (16) |
C81—B2—C51—C52 | 108.7 (13) | C211—C2—C201—C206 | 149.0 (11) |
C61—B2—C51—C52 | −130.0 (12) | C221—C2—C201—C202 | 151.4 (10) |
C71—B2—C51—C56 | 170.0 (10) | C211—C2—C201—C202 | −32.3 (15) |
C81—B2—C51—C56 | −68.9 (13) | C206—C201—C202—C203 | 2.4 (15) |
C61—B2—C51—C56 | 52.4 (13) | C2—C201—C202—C203 | −176.3 (10) |
C56—C51—C52—F52 | 179.0 (9) | C201—C202—C203—C204 | −3.5 (18) |
B2—C51—C52—F52 | 1.3 (18) | C202—C203—C204—C205 | 1 (2) |
C56—C51—C52—C53 | 3.1 (16) | C203—C204—C205—C206 | 1.8 (19) |
B2—C51—C52—C53 | −174.5 (11) | C204—C205—C206—C201 | −2.8 (18) |
F52—C52—C53—C54 | 178.3 (10) | C202—C201—C206—C205 | 0.6 (16) |
C51—C52—C53—C54 | −5.7 (19) | C2—C201—C206—C205 | 179.3 (10) |
F52—C52—C53—F53 | 4.7 (15) | C221—C2—C211—C212 | 151.2 (11) |
C51—C52—C53—F53 | −179.3 (10) | C201—C2—C211—C212 | −25.1 (17) |
F53—C53—C54—C55 | 178.8 (10) | C221—C2—C211—C216 | −30.4 (16) |
C52—C53—C54—C55 | 5.8 (18) | C201—C2—C211—C216 | 153.4 (10) |
F53—C53—C54—Si5 | −5.3 (17) | C216—C211—C212—C213 | 2.6 (17) |
C52—C53—C54—Si5 | −178.3 (9) | C2—C211—C212—C213 | −178.9 (10) |
C53—C54—C55—F55 | −177.9 (10) | C211—C212—C213—C214 | −4.2 (18) |
Si5—C54—C55—F55 | 6.2 (16) | C212—C213—C214—C215 | 3.0 (19) |
C53—C54—C55—C56 | −4.1 (17) | C213—C214—C215—C216 | 0 (2) |
Si5—C54—C55—C56 | 180.0 (8) | C214—C215—C216—C211 | −1.5 (19) |
C52—C51—C56—F56 | −177.8 (9) | C212—C211—C216—C215 | 0.5 (17) |
B2—C51—C56—F56 | 0.2 (15) | C2—C211—C216—C215 | −178.1 (11) |
C52—C51—C56—C55 | −1.6 (16) | C211—C2—C221—C226 | −36.5 (17) |
B2—C51—C56—C55 | 176.3 (10) | C201—C2—C221—C226 | 139.7 (11) |
F55—C55—C56—F56 | −7.3 (15) | C211—C2—C221—C222 | 144.3 (11) |
C54—C55—C56—F56 | 178.7 (10) | C201—C2—C221—C222 | −39.4 (16) |
F55—C55—C56—C51 | 176.3 (10) | C226—C221—C222—C223 | 3.4 (18) |
C54—C55—C56—C51 | 2.3 (18) | C2—C221—C222—C223 | −177.5 (12) |
C53—C54—Si5—C59 | 83.2 (11) | C221—C222—C223—C224 | −2.7 (19) |
C55—C54—Si5—C59 | −101.2 (11) | C222—C223—C224—C225 | 0 (2) |
C53—C54—Si5—C58 | −36.6 (12) | C223—C224—C225—C226 | 1 (2) |
C55—C54—Si5—C58 | 139.0 (10) | C222—C221—C226—C225 | −1.6 (18) |
C53—C54—Si5—C57 | −155.7 (10) | C2—C221—C226—C225 | 179.2 (11) |
C55—C54—Si5—C57 | 19.9 (11) | C224—C225—C226—C221 | −0.7 (18) |
Experimental details
Crystal data | |
Chemical formula | C19H15+·C48H60BF16Si4− |
Mr | 1307.44 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 173 |
a, b, c (Å) | 22.064 (2), 33.477 (3), 22.730 (2) |
β (°) | 93.689 (8) |
V (Å3) | 16754 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.14 |
Crystal size (mm) | 0.28 × 0.22 × 0.03 |
Data collection | |
Diffractometer | STOE IPDS-II two-circle diffractometer |
Absorption correction | Empirical (MULABS; Spek, 1990; Blessing, 1995) |
Tmin, Tmax | 0.952, 0.990 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 142757, 30915, 3913 |
Rint | 0.182 |
(sin θ/λ)max (Å−1) | 0.606 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.079, 0.273, 0.84 |
No. of reflections | 30915 |
No. of parameters | 1585 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.78, −0.36 |
Computer programs: X-AREA (Stoe & Cie, 2001), X-AREA, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), XP in SHELXTL-Plus (Sheldrick, 1991).
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The title compound, (I), consists of discrete cations and anions. There are two molecules of each kind in the asymmetric unit. The central atoms of the trityl cations show a trigonal planar geometry. The dihedral angles between the plane formed by the central C atom and its three adjacent atoms and the phenyl rings are 29.7 (6), 31.2 (5) and 37.2 (3)° for C1, and 28.5 (6), 30.6 (5) and 38.4 (3)° for C2.