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The title compound, C19H15+·C48H60BF16Si4-, consists of discrete cations and anions. There are two ions of each kind in the asymmetric unit.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803011395/lh6064sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803011395/lh6064Isup2.hkl
Contains datablock I

CCDC reference: 217454

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](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


Amber Alert 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.

Yellow Alert 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

Comment top

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.

Experimental top

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.

Refinement top

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.

Computing details top

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).

Figures top
[Figure 1] Fig. 1. Perspective view of the cation of molecule 1 of the title compound with the atom numbering; displacement ellipsoids are drawn at the 50% probability level.
[Figure 2] Fig. 2. Perspective view of the anion of molecule 1 of the title compound with the atom numbering; displacement ellipsoids are drawn at the 30% probability level.
(I) top
Crystal data top
C19H15+·C48H60BF16Si4F(000) = 5456
Mr = 1307.44Dx = 1.037 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 23765 reflections
a = 22.064 (2) Åθ = 1.4–22.4°
b = 33.477 (3) ŵ = 0.14 mm1
c = 22.730 (2) ÅT = 173 K
β = 93.689 (8)°Plate, orange
V = 16754 (3) Å30.28 × 0.22 × 0.03 mm
Z = 8
Data collection top
STOE IPDS-II two-circle
diffractometer
30915 independent reflections
Radiation source: fine-focus sealed tube3913 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.182
ω scansθmax = 25.5°, θmin = 1.5°
Absorption correction: empirical
(MULABS; Spek, 1990; Blessing, 1995)
h = 2626
Tmin = 0.952, Tmax = 0.990k = 4040
142757 measured reflectionsl = 2727
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.079Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.273H-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 parametersΔρmax = 0.78 e Å3
0 restraintsΔρmin = 0.36 e Å3
Crystal data top
C19H15+·C48H60BF16Si4V = 16754 (3) Å3
Mr = 1307.44Z = 8
Monoclinic, P21/cMo Kα radiation
a = 22.064 (2) ŵ = 0.14 mm1
b = 33.477 (3) ÅT = 173 K
c = 22.730 (2) Å0.28 × 0.22 × 0.03 mm
β = 93.689 (8)°
Data collection top
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 = 0.990Rint = 0.182
142757 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0790 restraints
wR(F2) = 0.273H-atom parameters constrained
S = 0.84Δρmax = 0.78 e Å3
30915 reflectionsΔρmin = 0.36 e Å3
1585 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
B10.3755 (6)0.7250 (3)0.3090 (6)0.065 (3)
C110.3528 (4)0.7554 (3)0.2563 (4)0.057 (3)
C120.2939 (5)0.7656 (3)0.2387 (4)0.058 (3)
F120.2471 (2)0.74451 (18)0.2581 (3)0.0719 (17)
C130.2802 (4)0.7969 (4)0.2007 (5)0.068 (3)
F130.2180 (2)0.80307 (18)0.1883 (3)0.0765 (17)
C140.3195 (4)0.8213 (3)0.1745 (5)0.061 (3)
C150.3775 (5)0.8108 (3)0.1919 (5)0.063 (3)
F150.4255 (3)0.83159 (19)0.1708 (3)0.0831 (19)
C160.3928 (4)0.7802 (3)0.2308 (5)0.064 (3)
F160.4553 (2)0.77459 (17)0.2455 (3)0.0691 (16)
Si10.29890 (15)0.86721 (10)0.12992 (15)0.0740 (9)
C170.3536 (5)0.8717 (4)0.0704 (5)0.098 (4)
H17A0.39510.87370.08830.147*
H17B0.34400.89560.04680.147*
H17C0.35030.84800.04500.147*
C180.2230 (5)0.8639 (4)0.0939 (5)0.082 (4)
H18A0.21420.88830.07100.123*
H18B0.19320.86090.12380.123*
H18C0.22070.84070.06750.123*
C190.3013 (5)0.9119 (4)0.1806 (6)0.090 (4)
C1910.2781 (8)0.9492 (4)0.1432 (8)0.149 (7)
H19A0.30560.95420.11190.224*
H19B0.27700.97260.16890.224*
H19C0.23720.94380.12570.224*
C1920.2589 (7)0.9050 (4)0.2294 (6)0.123 (5)
H19D0.27190.88120.25200.185*
H19E0.21740.90100.21230.185*
H19F0.25990.92820.25570.185*
C1930.3644 (6)0.9167 (4)0.2092 (7)0.123 (5)
H19G0.39310.92160.17880.184*
H19H0.37600.89230.23090.184*
H19I0.36520.93940.23650.184*
C210.3987 (5)0.7569 (3)0.3634 (4)0.056 (3)
C220.3559 (4)0.7827 (3)0.3885 (5)0.062 (3)
F220.2956 (2)0.77619 (18)0.3730 (3)0.0753 (17)
C230.3700 (5)0.8138 (3)0.4260 (5)0.062 (3)
F230.3248 (3)0.83520 (19)0.4449 (3)0.0755 (18)
C240.4317 (5)0.8237 (3)0.4421 (5)0.064 (3)
C250.4737 (5)0.7986 (3)0.4193 (5)0.061 (3)
F250.5343 (2)0.80470 (18)0.4317 (3)0.0743 (17)
C260.4578 (5)0.7674 (3)0.3815 (4)0.059 (3)
F260.5050 (3)0.74586 (18)0.3620 (3)0.0721 (17)
Si20.45164 (15)0.86988 (10)0.48774 (14)0.0717 (9)
C270.3956 (5)0.8765 (4)0.5457 (5)0.090 (4)
H27A0.40650.90020.56950.135*
H27B0.39630.85290.57120.135*
H27C0.35480.87990.52680.135*
C280.5303 (5)0.8650 (4)0.5240 (5)0.080 (3)
H28A0.55970.86200.49370.120*
H28B0.53220.84140.54970.120*
H28C0.54020.88890.54750.120*
C290.4515 (7)0.9129 (4)0.4331 (6)0.089 (4)
C2910.4700 (7)0.9503 (4)0.4696 (7)0.117 (5)
H29A0.51100.94670.48800.176*
H29B0.44130.95430.50030.176*
H29C0.46930.97370.44360.176*
C2920.4973 (7)0.9054 (5)0.3859 (6)0.123 (5)
H29D0.48580.88120.36380.185*
H29E0.53800.90210.40510.185*
H29F0.49710.92830.35890.185*
C2930.3856 (6)0.9191 (4)0.4026 (7)0.120 (5)
H29G0.37290.89470.38140.181*
H29H0.38610.94140.37480.181*
H29I0.35710.92490.43280.181*
C310.4294 (4)0.6932 (3)0.2932 (4)0.057 (3)
C320.4555 (5)0.6690 (3)0.3371 (4)0.062 (3)
F320.4433 (3)0.67448 (18)0.3936 (2)0.0719 (17)
C330.4939 (5)0.6368 (4)0.3251 (5)0.069 (3)
F330.5166 (3)0.61488 (19)0.3721 (2)0.0804 (18)
C340.5085 (4)0.6271 (3)0.2682 (5)0.061 (3)
C350.4810 (5)0.6506 (3)0.2256 (4)0.058 (3)
F350.4911 (3)0.64455 (18)0.1678 (3)0.0773 (18)
C360.4451 (5)0.6826 (3)0.2370 (4)0.056 (3)
F360.4209 (3)0.70288 (18)0.1886 (2)0.0684 (16)
Si30.54808 (16)0.57788 (11)0.25151 (16)0.0810 (10)
C370.6100 (6)0.5662 (4)0.3101 (6)0.124 (5)
H37A0.63990.58780.31210.186*
H37B0.62990.54110.30040.186*
H37C0.59220.56350.34840.186*
C380.5918 (6)0.5831 (4)0.1820 (6)0.126 (6)
H38A0.62190.60440.18760.189*
H38B0.56340.58950.14840.189*
H38C0.61240.55780.17440.189*
C390.4881 (7)0.5372 (4)0.2442 (7)0.101 (4)
C3910.4367 (8)0.5507 (5)0.1952 (8)0.176 (8)
H39A0.41920.57620.20670.264*
H39B0.40480.53030.19170.264*
H39C0.45480.55370.15720.264*
C3920.4595 (7)0.5311 (5)0.3061 (7)0.141 (6)
H39D0.44090.55610.31810.212*
H39E0.49150.52320.33570.212*
H39F0.42850.51010.30250.212*
C3930.5146 (8)0.4983 (4)0.2254 (8)0.156 (7)
H39G0.53290.50200.18760.234*
H39H0.48240.47820.22100.234*
H39I0.54570.48950.25520.234*
C410.3222 (4)0.6940 (3)0.3305 (4)0.056 (3)
C420.2943 (5)0.6689 (4)0.2889 (4)0.065 (3)
F420.3085 (3)0.67335 (18)0.2305 (2)0.0739 (18)
C430.2542 (5)0.6385 (3)0.3004 (5)0.070 (3)
F430.2317 (3)0.6175 (2)0.2520 (3)0.090 (2)
C440.2388 (5)0.6303 (3)0.3568 (5)0.071 (3)
C450.2631 (5)0.6545 (3)0.3973 (4)0.055 (3)
F450.2534 (3)0.64976 (19)0.4552 (3)0.0787 (19)
C460.3055 (4)0.6849 (3)0.3863 (4)0.060 (3)
F460.3294 (3)0.70565 (18)0.4331 (2)0.0630 (16)
Si40.18981 (16)0.58463 (11)0.37218 (16)0.0840 (10)
C470.1484 (6)0.5924 (4)0.4410 (6)0.112 (5)
H47A0.17790.59690.47450.167*
H47B0.12420.56860.44860.167*
H47C0.12160.61560.43600.167*
C480.1332 (6)0.5763 (4)0.3109 (6)0.120 (5)
H48A0.10560.59930.30730.180*
H48B0.10990.55210.31840.180*
H48C0.15370.57310.27420.180*
C490.2464 (8)0.5428 (4)0.3800 (8)0.125 (5)
C4910.2902 (7)0.5497 (6)0.4341 (9)0.179 (9)
H49A0.26700.55330.46910.268*
H49B0.31460.57360.42800.268*
H49C0.31720.52650.43980.268*
C4920.2796 (8)0.5349 (5)0.3241 (9)0.170 (9)
H49D0.24980.53020.29090.254*
H49E0.30560.51130.33000.254*
H49F0.30460.55810.31550.254*
C4930.2052 (10)0.5037 (4)0.3929 (8)0.183 (9)
H49G0.17750.49830.35840.275*
H49H0.18170.50880.42720.275*
H49I0.23180.48060.40070.275*
B20.8789 (6)0.7739 (3)0.3099 (6)0.065 (3)
C510.9310 (4)0.8054 (3)0.3346 (5)0.065 (3)
C520.9493 (5)0.8150 (4)0.3915 (5)0.068 (3)
F520.9232 (3)0.79638 (19)0.4363 (2)0.0677 (17)
C530.9919 (5)0.8455 (4)0.4068 (5)0.066 (3)
F531.0037 (3)0.8495 (2)0.4650 (3)0.085 (2)
C541.0222 (5)0.8658 (4)0.3676 (5)0.072 (3)
C551.0048 (5)0.8574 (4)0.3079 (6)0.076 (3)
F551.0323 (3)0.8744 (2)0.2642 (3)0.087 (2)
C560.9611 (5)0.8274 (3)0.2931 (5)0.068 (3)
F560.9475 (3)0.82290 (19)0.2348 (3)0.0753 (18)
Si51.08113 (16)0.90595 (11)0.38983 (17)0.0852 (11)
C571.0884 (6)0.9420 (3)0.3260 (6)0.097 (4)
H57A1.04950.95570.31740.146*
H57B1.09940.92720.29110.146*
H57C1.12000.96180.33670.146*
C581.0563 (7)0.9347 (4)0.4547 (6)0.120 (5)
H58A1.01790.94840.44370.180*
H58B1.08740.95450.46680.180*
H58C1.05050.91630.48740.180*
C591.1532 (6)0.8803 (4)0.4093 (7)0.093 (4)
C5911.2029 (7)0.9116 (5)0.4198 (9)0.175 (9)
H59A1.19290.92900.45250.262*
H59B1.20590.92770.38410.262*
H59C1.24180.89830.42960.262*
C5921.1523 (6)0.8553 (4)0.4643 (6)0.114 (5)
H59D1.14110.87200.49720.170*
H59E1.19270.84380.47340.170*
H59F1.12250.83370.45800.170*
C5931.1716 (6)0.8541 (5)0.3592 (7)0.127 (6)
H59G1.17220.87000.32300.191*
H59H1.14240.83220.35310.191*
H59I1.21220.84310.36890.191*
C610.8999 (5)0.7412 (3)0.2592 (4)0.061 (3)
C620.8591 (4)0.7171 (4)0.2283 (5)0.067 (3)
F620.7986 (2)0.72209 (19)0.2364 (2)0.0748 (17)
C630.8748 (5)0.6861 (4)0.1926 (5)0.072 (3)
F630.8272 (3)0.6650 (2)0.1666 (3)0.0841 (19)
C640.9331 (5)0.6763 (3)0.1811 (5)0.062 (3)
C650.9741 (4)0.7008 (4)0.2135 (5)0.074 (3)
F651.0360 (3)0.6935 (2)0.2096 (3)0.0834 (19)
C660.9604 (5)0.7320 (3)0.2504 (5)0.062 (3)
F661.0074 (2)0.75152 (19)0.2780 (3)0.0745 (17)
Si60.95417 (16)0.63482 (11)0.13028 (17)0.0856 (11)
C670.9006 (5)0.6347 (4)0.0632 (5)0.105 (4)
H67A0.90200.66070.04350.157*
H67B0.85920.62970.07470.157*
H67C0.91240.61370.03610.157*
C681.0306 (5)0.6419 (4)0.1055 (5)0.094 (4)
H68A1.05990.64250.13980.141*
H68B1.03230.66730.08400.141*
H68C1.04050.61990.07950.141*
C690.9493 (9)0.5854 (5)0.1705 (9)0.139 (6)
C6910.9922 (11)0.5860 (6)0.2237 (10)0.230 (12)
H69A0.97920.60640.25130.345*
H69B1.03310.59240.21210.345*
H69C0.99250.55980.24280.345*
C6920.9715 (11)0.5520 (5)0.1234 (11)0.233 (12)
H69D0.94290.55150.08860.350*
H69E0.97280.52560.14200.350*
H69F1.01210.55900.11150.350*
C6930.8862 (8)0.5760 (6)0.1950 (9)0.171 (8)
H69G0.85510.57510.16230.256*
H69H0.87600.59700.22280.256*
H69I0.88810.55020.21520.256*
C710.8525 (5)0.7431 (3)0.3588 (4)0.061 (3)
C720.7933 (5)0.7319 (4)0.3685 (5)0.068 (3)
F720.7466 (2)0.75267 (19)0.3391 (3)0.0748 (18)
C730.7764 (5)0.7016 (4)0.4042 (5)0.072 (3)
F730.7171 (3)0.6953 (2)0.4084 (3)0.084 (2)
C740.8176 (5)0.6781 (4)0.4341 (5)0.073 (4)
C750.8778 (6)0.6867 (4)0.4271 (5)0.071 (3)
F750.9248 (3)0.6659 (2)0.4535 (3)0.087 (2)
C760.8941 (5)0.7186 (4)0.3907 (5)0.069 (3)
F760.9553 (2)0.72393 (19)0.3847 (2)0.0745 (17)
Si70.79672 (19)0.63256 (14)0.47962 (17)0.1060 (14)
C770.8509 (6)0.6281 (5)0.5472 (6)0.125 (5)
H77A0.84620.65130.57280.187*
H77B0.89270.62690.53520.187*
H77C0.84180.60370.56880.187*
C780.7151 (6)0.6396 (6)0.5022 (7)0.159 (8)
H78A0.68750.64150.46670.239*
H78B0.71260.66420.52530.239*
H78C0.70360.61680.52600.239*
C790.8005 (10)0.5888 (5)0.4272 (10)0.142 (7)
C7910.7603 (11)0.5943 (7)0.3721 (9)0.239 (13)
H79A0.71840.59870.38260.358*
H79B0.76190.57030.34760.358*
H79C0.77420.61740.35020.358*
C7920.7716 (17)0.5527 (6)0.4556 (14)0.39 (3)
H79D0.72940.55900.46330.578*
H79E0.79440.54620.49270.578*
H79F0.77230.52980.42880.578*
C7930.8590 (12)0.5811 (6)0.4152 (10)0.201 (11)
H79G0.88440.57980.45220.302*
H79H0.87380.60250.39040.302*
H79I0.86100.55560.39440.302*
C810.8247 (4)0.8043 (3)0.2823 (5)0.064 (3)
C820.7938 (5)0.8285 (4)0.3216 (5)0.070 (3)
F820.8091 (2)0.82421 (19)0.3808 (2)0.0743 (17)
C830.7484 (5)0.8544 (3)0.3037 (5)0.069 (3)
F830.7214 (3)0.8741 (2)0.3494 (3)0.0850 (19)
C840.7290 (5)0.8617 (3)0.2471 (5)0.062 (3)
C850.7594 (5)0.8390 (3)0.2081 (5)0.064 (3)
F850.7447 (3)0.8430 (2)0.1488 (3)0.0844 (19)
C860.8051 (4)0.8121 (4)0.2249 (5)0.064 (3)
F860.8329 (3)0.79322 (19)0.1800 (3)0.0734 (18)
Si80.66575 (16)0.89797 (10)0.22468 (16)0.0793 (10)
C870.6849 (6)0.9222 (4)0.1525 (6)0.110 (5)
H87A0.68700.90160.12200.165*
H87B0.72410.93580.15790.165*
H87C0.65330.94160.14030.165*
C880.6623 (6)0.9381 (4)0.2819 (6)0.103 (4)
H88A0.62970.95690.27010.155*
H88B0.70110.95230.28570.155*
H88C0.65410.92600.31990.155*
C890.5911 (5)0.8702 (4)0.2181 (6)0.088 (4)
C8910.5387 (5)0.9006 (5)0.2081 (8)0.149 (7)
H89A0.54490.91640.17270.224*
H89B0.53800.91840.24230.224*
H89C0.50000.88630.20290.224*
C8920.5900 (6)0.8428 (4)0.1602 (6)0.106 (4)
H89D0.59380.85970.12550.159*
H89E0.55170.82800.15620.159*
H89F0.62400.82390.16370.159*
C8930.5847 (6)0.8454 (4)0.2735 (6)0.111 (5)
H89G0.61920.82700.27890.167*
H89H0.54680.83000.26950.167*
H89I0.58400.86310.30770.167*
C10.1258 (4)0.7389 (3)0.5155 (4)0.057 (3)
C1010.1792 (4)0.7559 (4)0.5451 (4)0.065 (3)
C1020.2376 (4)0.7444 (3)0.5270 (5)0.070 (3)
H1020.24040.72570.49590.084*
C1030.2899 (5)0.7601 (4)0.5543 (6)0.094 (4)
H1030.32850.75240.54200.113*
C1040.2854 (6)0.7877 (4)0.6005 (6)0.094 (4)
H1040.32130.79880.61920.113*
C1050.2276 (6)0.7991 (4)0.6196 (6)0.091 (4)
H1050.22450.81740.65120.109*
C1060.1764 (5)0.7829 (4)0.5909 (5)0.072 (3)
H1060.13770.79060.60310.087*
C1110.1234 (4)0.7290 (4)0.4546 (4)0.064 (3)
C1120.1582 (5)0.7482 (4)0.4148 (4)0.069 (3)
H1120.18410.76920.42900.082*
C1130.1576 (6)0.7387 (5)0.3557 (6)0.097 (5)
H1130.18210.75260.32970.116*
C1140.1205 (6)0.7088 (5)0.3369 (6)0.107 (5)
H1140.11920.70200.29620.128*
C1150.0826 (5)0.6862 (4)0.3740 (6)0.096 (4)
H1150.05770.66490.35940.115*
C1160.0851 (5)0.6978 (4)0.4320 (5)0.086 (4)
H1160.06010.68440.45820.103*
C1210.0718 (4)0.7343 (3)0.5506 (5)0.065 (3)
C1220.0130 (5)0.7404 (3)0.5241 (5)0.070 (3)
H1220.00770.74850.48410.084*
C1230.0370 (5)0.7346 (4)0.5569 (5)0.082 (4)
H1230.07640.73880.53850.098*
C1240.0320 (5)0.7233 (4)0.6140 (5)0.086 (4)
H1240.06680.72060.63620.103*
C1250.0281 (5)0.7154 (4)0.6401 (5)0.095 (4)
H1250.03290.70570.67940.114*
C1260.0787 (5)0.7215 (4)0.6088 (4)0.074 (3)
H1260.11820.71700.62690.089*
C20.6289 (4)0.7316 (3)0.1038 (5)0.062 (3)
C2010.5729 (5)0.7500 (3)0.0764 (5)0.063 (3)
C2020.5138 (5)0.7376 (4)0.0959 (5)0.073 (3)
H2020.51030.71910.12730.088*
C2030.4638 (5)0.7541 (4)0.0663 (5)0.084 (4)
H2030.42470.74560.07630.101*
C2040.4673 (6)0.7825 (4)0.0228 (5)0.091 (4)
H2040.43130.79340.00430.109*
C2050.5229 (5)0.7949 (4)0.0063 (5)0.075 (3)
H2050.52570.81500.02290.090*
C2060.5742 (5)0.7781 (3)0.0321 (5)0.070 (3)
H2060.61240.78610.01910.084*
C2110.6318 (5)0.7193 (3)0.1641 (5)0.062 (3)
C2120.5972 (5)0.7350 (3)0.2062 (5)0.070 (3)
H2120.56880.75530.19440.084*
C2130.6007 (6)0.7234 (4)0.2655 (5)0.088 (4)
H2130.57810.73600.29440.106*
C2140.6408 (7)0.6915 (5)0.2783 (6)0.106 (5)
H2140.64350.68150.31750.127*
C2150.6764 (6)0.6737 (5)0.2385 (6)0.097 (4)
H2150.70290.65220.24950.116*
C2160.6717 (5)0.6881 (4)0.1825 (5)0.075 (3)
H2160.69660.67670.15440.090*
C2210.6800 (4)0.7285 (3)0.0711 (4)0.061 (3)
C2220.6739 (5)0.7186 (3)0.0115 (5)0.071 (3)
H2220.63430.71510.00680.086*
C2230.7224 (5)0.7138 (4)0.0213 (5)0.088 (4)
H2230.71730.70600.06140.105*
C2240.7791 (5)0.7206 (4)0.0049 (6)0.096 (4)
H2240.81350.71750.01770.115*
C2250.7879 (5)0.7321 (4)0.0644 (5)0.080 (4)
H2250.82740.73730.08180.096*
C2260.7367 (5)0.7357 (4)0.0970 (5)0.077 (3)
H2260.74130.74310.13730.093*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.061 (6)0.074 (8)0.060 (7)0.005 (8)0.008 (5)0.021 (8)
C110.052 (6)0.059 (7)0.060 (7)0.005 (5)0.002 (5)0.006 (5)
C120.048 (6)0.075 (8)0.049 (6)0.000 (6)0.001 (5)0.010 (6)
F120.044 (3)0.092 (5)0.079 (4)0.001 (3)0.000 (3)0.012 (3)
C130.035 (6)0.092 (9)0.075 (8)0.005 (6)0.000 (5)0.012 (7)
F130.058 (4)0.091 (5)0.079 (4)0.002 (3)0.007 (3)0.009 (4)
C140.028 (5)0.065 (7)0.088 (8)0.004 (5)0.004 (5)0.006 (6)
C150.054 (7)0.064 (7)0.072 (7)0.015 (6)0.015 (6)0.003 (6)
F150.071 (4)0.081 (5)0.098 (5)0.001 (4)0.006 (4)0.015 (4)
C160.038 (6)0.080 (8)0.073 (8)0.014 (6)0.013 (5)0.001 (6)
F160.056 (4)0.073 (4)0.078 (4)0.003 (3)0.002 (3)0.006 (3)
Si10.074 (2)0.072 (2)0.075 (2)0.0054 (18)0.0019 (17)0.0123 (18)
C170.094 (9)0.115 (11)0.086 (9)0.019 (8)0.007 (7)0.033 (8)
C180.087 (9)0.100 (10)0.058 (7)0.015 (8)0.004 (6)0.005 (7)
C190.063 (8)0.099 (11)0.108 (10)0.002 (7)0.020 (7)0.006 (8)
C1910.177 (16)0.067 (10)0.207 (19)0.030 (10)0.027 (14)0.044 (11)
C1920.124 (12)0.119 (13)0.125 (13)0.022 (10)0.007 (10)0.040 (10)
C1930.109 (11)0.084 (10)0.171 (15)0.005 (9)0.022 (10)0.042 (10)
C210.059 (7)0.057 (7)0.051 (6)0.001 (5)0.007 (5)0.000 (5)
C220.048 (6)0.073 (8)0.065 (7)0.005 (6)0.004 (5)0.003 (6)
F220.053 (4)0.087 (5)0.085 (4)0.000 (3)0.001 (3)0.016 (4)
C230.063 (7)0.063 (8)0.060 (7)0.005 (6)0.001 (6)0.019 (6)
F230.056 (4)0.076 (4)0.094 (5)0.013 (3)0.003 (3)0.023 (4)
C240.078 (9)0.058 (8)0.055 (7)0.004 (7)0.004 (6)0.001 (6)
C250.057 (7)0.053 (7)0.071 (7)0.010 (6)0.006 (5)0.005 (6)
F250.045 (3)0.082 (4)0.095 (5)0.008 (3)0.001 (3)0.015 (4)
C260.053 (7)0.062 (7)0.064 (7)0.009 (6)0.014 (5)0.004 (6)
F260.053 (4)0.088 (5)0.074 (4)0.004 (3)0.002 (3)0.012 (3)
Si20.079 (2)0.072 (2)0.064 (2)0.0086 (18)0.0039 (16)0.0109 (17)
C270.090 (9)0.110 (10)0.072 (8)0.010 (8)0.014 (6)0.023 (7)
C280.075 (8)0.093 (9)0.071 (8)0.023 (7)0.007 (6)0.016 (7)
C290.122 (12)0.048 (8)0.096 (10)0.011 (7)0.004 (9)0.006 (7)
C2910.129 (12)0.077 (10)0.148 (14)0.009 (9)0.029 (10)0.009 (9)
C2920.146 (13)0.124 (13)0.105 (11)0.007 (11)0.056 (10)0.028 (9)
C2930.117 (12)0.122 (13)0.121 (12)0.001 (10)0.006 (10)0.023 (10)
C310.066 (7)0.056 (7)0.051 (6)0.019 (5)0.004 (5)0.012 (5)
C320.071 (7)0.078 (8)0.035 (6)0.006 (6)0.003 (5)0.007 (6)
F320.072 (4)0.086 (5)0.056 (4)0.006 (3)0.003 (3)0.002 (3)
C330.077 (8)0.075 (8)0.053 (7)0.008 (7)0.006 (6)0.004 (6)
F330.094 (5)0.088 (5)0.058 (4)0.013 (4)0.008 (3)0.008 (3)
C340.061 (6)0.059 (7)0.062 (7)0.001 (5)0.006 (5)0.011 (6)
C350.068 (7)0.064 (7)0.042 (6)0.001 (6)0.004 (5)0.010 (5)
F350.096 (5)0.077 (4)0.061 (4)0.014 (3)0.026 (3)0.004 (3)
C360.062 (7)0.053 (7)0.053 (7)0.003 (6)0.003 (5)0.010 (5)
F360.073 (4)0.075 (4)0.058 (4)0.011 (3)0.008 (3)0.003 (3)
Si30.085 (2)0.076 (2)0.083 (2)0.0181 (19)0.0143 (18)0.0026 (19)
C370.115 (11)0.117 (12)0.134 (13)0.048 (9)0.038 (9)0.009 (10)
C380.163 (14)0.114 (12)0.109 (11)0.021 (10)0.069 (11)0.010 (9)
C390.129 (12)0.056 (8)0.118 (11)0.017 (8)0.008 (10)0.004 (8)
C3910.188 (18)0.143 (15)0.184 (18)0.052 (13)0.090 (15)0.017 (13)
C3920.122 (12)0.157 (16)0.148 (15)0.048 (11)0.033 (11)0.006 (12)
C3930.219 (19)0.081 (11)0.178 (17)0.007 (12)0.091 (15)0.019 (11)
C410.040 (5)0.076 (8)0.051 (6)0.005 (5)0.006 (5)0.010 (6)
C420.067 (7)0.085 (9)0.043 (6)0.009 (6)0.004 (5)0.000 (6)
F420.085 (4)0.087 (5)0.049 (4)0.012 (4)0.003 (3)0.008 (3)
C430.057 (7)0.072 (8)0.078 (8)0.020 (6)0.008 (6)0.015 (7)
F430.098 (5)0.114 (6)0.058 (4)0.041 (4)0.000 (3)0.021 (4)
C440.067 (7)0.080 (8)0.068 (8)0.014 (6)0.010 (6)0.001 (7)
C450.066 (7)0.064 (7)0.036 (6)0.013 (6)0.007 (5)0.007 (5)
F450.090 (5)0.094 (5)0.052 (4)0.017 (4)0.003 (3)0.001 (3)
C460.055 (6)0.073 (8)0.050 (7)0.007 (6)0.005 (5)0.017 (6)
F460.063 (4)0.080 (4)0.046 (3)0.010 (3)0.003 (3)0.009 (3)
Si40.082 (2)0.082 (3)0.088 (2)0.0141 (19)0.0108 (19)0.009 (2)
C470.118 (11)0.102 (11)0.123 (12)0.010 (8)0.070 (10)0.023 (9)
C480.096 (10)0.136 (13)0.129 (12)0.053 (9)0.013 (9)0.011 (10)
C490.145 (14)0.065 (10)0.167 (16)0.006 (9)0.020 (13)0.001 (10)
C4910.108 (13)0.171 (18)0.25 (2)0.031 (12)0.064 (14)0.028 (16)
C4920.173 (16)0.103 (12)0.25 (2)0.036 (11)0.146 (16)0.026 (13)
C4930.33 (3)0.068 (10)0.169 (17)0.004 (14)0.116 (17)0.017 (10)
B20.051 (6)0.080 (8)0.063 (7)0.013 (8)0.009 (5)0.005 (8)
C510.051 (6)0.084 (8)0.059 (7)0.007 (6)0.002 (5)0.009 (6)
C520.065 (7)0.087 (9)0.053 (7)0.003 (6)0.013 (6)0.007 (6)
F520.059 (4)0.093 (5)0.051 (4)0.010 (3)0.004 (3)0.002 (3)
C530.065 (7)0.085 (9)0.048 (7)0.003 (6)0.005 (6)0.012 (6)
F530.078 (4)0.109 (5)0.068 (4)0.026 (4)0.007 (3)0.005 (4)
C540.052 (6)0.095 (9)0.071 (8)0.003 (6)0.007 (6)0.000 (7)
C550.077 (8)0.075 (9)0.078 (9)0.001 (7)0.025 (7)0.009 (7)
F550.083 (4)0.107 (5)0.074 (4)0.017 (4)0.022 (4)0.008 (4)
C560.056 (7)0.075 (8)0.071 (8)0.002 (6)0.010 (6)0.000 (7)
F560.066 (4)0.101 (5)0.059 (4)0.000 (3)0.003 (3)0.004 (4)
Si50.069 (2)0.088 (3)0.098 (3)0.0068 (19)0.0005 (19)0.000 (2)
C570.097 (9)0.069 (8)0.125 (11)0.007 (7)0.008 (8)0.017 (8)
C580.139 (13)0.113 (12)0.108 (11)0.018 (10)0.005 (9)0.040 (9)
C590.078 (9)0.101 (11)0.101 (10)0.009 (8)0.009 (8)0.003 (9)
C5910.111 (13)0.150 (16)0.25 (2)0.055 (12)0.057 (13)0.066 (15)
C5920.076 (9)0.141 (13)0.122 (12)0.000 (8)0.014 (8)0.031 (10)
C5930.076 (9)0.169 (16)0.137 (14)0.006 (10)0.006 (9)0.051 (12)
C610.064 (7)0.071 (7)0.047 (6)0.003 (6)0.002 (5)0.001 (5)
C620.045 (6)0.093 (9)0.063 (7)0.013 (6)0.004 (5)0.004 (7)
F620.054 (4)0.104 (5)0.066 (4)0.002 (3)0.001 (3)0.005 (3)
C630.070 (8)0.088 (9)0.057 (7)0.031 (7)0.000 (6)0.020 (7)
F630.067 (4)0.106 (5)0.078 (4)0.009 (4)0.002 (3)0.015 (4)
C640.050 (7)0.065 (8)0.069 (7)0.004 (6)0.005 (6)0.001 (6)
C650.036 (6)0.102 (10)0.085 (8)0.009 (6)0.008 (6)0.001 (7)
F650.057 (4)0.109 (5)0.083 (4)0.001 (4)0.002 (3)0.022 (4)
C660.049 (7)0.076 (8)0.059 (7)0.000 (6)0.001 (5)0.011 (6)
F660.051 (4)0.103 (5)0.069 (4)0.001 (3)0.003 (3)0.013 (3)
Si60.081 (2)0.084 (3)0.090 (3)0.003 (2)0.0011 (19)0.012 (2)
C670.088 (9)0.135 (12)0.092 (9)0.004 (9)0.005 (7)0.026 (9)
C680.055 (7)0.145 (12)0.081 (8)0.010 (7)0.001 (6)0.028 (8)
C690.169 (17)0.090 (12)0.152 (16)0.002 (12)0.026 (13)0.028 (11)
C6910.28 (3)0.17 (2)0.23 (2)0.014 (19)0.08 (2)0.124 (18)
C6920.34 (3)0.066 (11)0.30 (3)0.030 (15)0.04 (2)0.059 (15)
C6930.136 (16)0.147 (17)0.23 (2)0.019 (13)0.013 (15)0.045 (15)
C710.060 (7)0.072 (8)0.050 (6)0.004 (6)0.005 (5)0.007 (5)
C720.053 (7)0.093 (9)0.055 (7)0.003 (6)0.007 (5)0.011 (6)
F720.049 (3)0.105 (5)0.070 (4)0.001 (3)0.001 (3)0.015 (4)
C730.060 (7)0.099 (10)0.054 (7)0.001 (7)0.016 (6)0.007 (7)
F730.058 (4)0.111 (5)0.082 (4)0.019 (4)0.002 (3)0.019 (4)
C740.063 (8)0.092 (10)0.061 (8)0.026 (7)0.013 (6)0.013 (7)
C750.085 (9)0.073 (8)0.052 (7)0.010 (7)0.023 (6)0.002 (6)
F750.078 (5)0.090 (5)0.090 (5)0.009 (4)0.014 (4)0.016 (4)
C760.062 (7)0.084 (9)0.061 (7)0.001 (6)0.000 (6)0.004 (7)
F760.052 (4)0.109 (5)0.061 (4)0.007 (3)0.001 (3)0.001 (3)
Si70.105 (3)0.126 (4)0.084 (3)0.025 (3)0.017 (2)0.033 (3)
C770.108 (11)0.174 (15)0.090 (10)0.012 (10)0.014 (8)0.054 (10)
C780.113 (12)0.25 (2)0.110 (12)0.052 (13)0.004 (9)0.084 (13)
C790.145 (17)0.074 (12)0.20 (2)0.003 (11)0.004 (16)0.003 (13)
C7910.26 (3)0.26 (3)0.17 (2)0.03 (2)0.13 (2)0.028 (19)
C7920.62 (6)0.094 (16)0.42 (5)0.15 (3)0.14 (4)0.09 (2)
C7930.30 (3)0.087 (14)0.21 (2)0.050 (18)0.03 (2)0.037 (14)
C810.054 (6)0.076 (8)0.064 (7)0.001 (6)0.009 (5)0.001 (6)
C820.062 (7)0.093 (9)0.054 (7)0.007 (7)0.002 (5)0.012 (6)
F820.066 (4)0.106 (5)0.050 (4)0.013 (3)0.002 (3)0.002 (3)
C830.052 (6)0.082 (8)0.073 (8)0.009 (6)0.007 (6)0.017 (7)
F830.078 (4)0.100 (5)0.078 (4)0.016 (4)0.004 (3)0.005 (4)
C840.062 (7)0.067 (7)0.056 (7)0.003 (6)0.000 (5)0.011 (6)
C850.061 (7)0.081 (8)0.050 (7)0.011 (6)0.006 (5)0.003 (6)
F850.073 (4)0.125 (6)0.055 (4)0.022 (4)0.003 (3)0.006 (4)
C860.043 (6)0.088 (9)0.061 (7)0.003 (6)0.002 (5)0.006 (6)
F860.065 (4)0.100 (5)0.055 (4)0.017 (4)0.001 (3)0.003 (3)
Si80.073 (2)0.076 (2)0.087 (2)0.0106 (18)0.0086 (18)0.0010 (19)
C870.099 (10)0.097 (10)0.135 (12)0.021 (8)0.018 (9)0.043 (9)
C880.104 (10)0.084 (9)0.117 (11)0.016 (8)0.023 (8)0.030 (8)
C890.065 (7)0.088 (9)0.112 (11)0.000 (7)0.001 (7)0.021 (8)
C8910.055 (8)0.134 (13)0.25 (2)0.019 (8)0.038 (10)0.072 (13)
C8920.090 (10)0.093 (10)0.133 (12)0.007 (8)0.006 (8)0.022 (9)
C8930.093 (10)0.122 (12)0.122 (12)0.020 (8)0.034 (9)0.009 (10)
C10.055 (6)0.072 (7)0.045 (6)0.015 (5)0.002 (5)0.007 (5)
C1010.046 (6)0.104 (9)0.045 (6)0.002 (6)0.002 (5)0.008 (6)
C1020.049 (6)0.096 (9)0.064 (7)0.009 (6)0.002 (5)0.000 (6)
C1030.043 (7)0.137 (13)0.099 (10)0.019 (7)0.010 (6)0.010 (9)
C1040.075 (9)0.125 (12)0.082 (9)0.033 (8)0.006 (7)0.003 (9)
C1050.078 (9)0.108 (11)0.086 (9)0.007 (8)0.004 (7)0.006 (8)
C1060.057 (7)0.102 (9)0.057 (7)0.001 (6)0.003 (5)0.009 (7)
C1110.038 (5)0.102 (9)0.052 (7)0.003 (6)0.005 (5)0.009 (6)
C1120.054 (6)0.104 (9)0.048 (6)0.005 (6)0.004 (5)0.005 (6)
C1130.058 (8)0.154 (14)0.078 (10)0.022 (8)0.001 (6)0.024 (9)
C1140.073 (9)0.186 (16)0.063 (8)0.065 (10)0.022 (7)0.014 (10)
C1150.074 (8)0.132 (12)0.079 (9)0.011 (8)0.014 (7)0.046 (9)
C1160.058 (7)0.134 (12)0.065 (8)0.025 (7)0.001 (6)0.009 (8)
C1210.049 (6)0.086 (8)0.060 (7)0.002 (6)0.002 (5)0.007 (6)
C1220.056 (7)0.102 (9)0.051 (6)0.013 (6)0.003 (5)0.000 (6)
C1230.040 (6)0.123 (11)0.081 (9)0.004 (6)0.006 (6)0.022 (8)
C1240.056 (7)0.154 (13)0.048 (7)0.013 (8)0.006 (6)0.005 (8)
C1250.060 (8)0.161 (14)0.064 (8)0.000 (8)0.002 (6)0.019 (8)
C1260.057 (7)0.120 (10)0.046 (6)0.000 (7)0.001 (5)0.012 (7)
C20.040 (6)0.079 (8)0.066 (7)0.004 (5)0.005 (5)0.001 (6)
C2010.058 (7)0.070 (8)0.061 (7)0.007 (6)0.003 (5)0.006 (6)
C2020.066 (7)0.094 (9)0.060 (7)0.000 (7)0.001 (6)0.011 (6)
C2030.038 (6)0.134 (12)0.079 (9)0.004 (7)0.005 (6)0.013 (8)
C2040.073 (9)0.145 (13)0.051 (7)0.016 (8)0.016 (6)0.011 (8)
C2050.066 (8)0.098 (9)0.059 (7)0.011 (7)0.009 (6)0.010 (6)
C2060.070 (7)0.078 (8)0.062 (7)0.017 (6)0.007 (6)0.007 (6)
C2110.048 (6)0.084 (8)0.050 (6)0.006 (6)0.014 (5)0.004 (6)
C2120.066 (7)0.078 (8)0.064 (8)0.017 (6)0.018 (6)0.013 (6)
C2130.081 (9)0.128 (12)0.053 (8)0.004 (8)0.010 (6)0.003 (8)
C2140.096 (10)0.165 (15)0.055 (8)0.050 (10)0.026 (7)0.037 (9)
C2150.069 (8)0.145 (13)0.077 (9)0.012 (8)0.003 (7)0.023 (9)
C2160.063 (7)0.106 (10)0.055 (7)0.005 (7)0.005 (5)0.013 (7)
C2210.049 (6)0.085 (8)0.048 (6)0.005 (6)0.010 (5)0.011 (6)
C2220.048 (6)0.097 (9)0.070 (8)0.004 (6)0.007 (6)0.006 (7)
C2230.069 (8)0.130 (12)0.063 (8)0.010 (8)0.003 (7)0.007 (8)
C2240.064 (8)0.152 (14)0.075 (9)0.003 (8)0.022 (7)0.020 (9)
C2250.064 (7)0.112 (10)0.061 (8)0.009 (7)0.008 (6)0.013 (7)
C2260.050 (7)0.123 (11)0.060 (7)0.006 (7)0.012 (5)0.012 (7)
Geometric parameters (Å, º) top
B1—C111.626 (16)C61—C621.370 (14)
B1—C311.653 (16)C61—C661.399 (13)
B1—C411.665 (16)C62—F621.371 (11)
B1—C211.687 (15)C62—C631.373 (15)
C11—C161.368 (14)C63—F631.368 (11)
C11—C121.377 (13)C63—C641.370 (15)
C12—F121.348 (11)C64—C651.393 (14)
C12—C131.379 (14)C64—Si61.884 (12)
C13—C141.356 (14)C65—C661.385 (14)
C13—F131.399 (10)C65—F651.397 (10)
C14—C151.362 (13)C66—F661.346 (11)
C14—Si11.880 (11)Si6—C681.827 (11)
C15—F151.380 (11)Si6—C671.869 (12)
C15—C161.381 (14)Si6—C691.896 (16)
C16—F161.411 (10)C67—H67A0.9800
Si1—C181.819 (11)C67—H67B0.9800
Si1—C171.877 (12)C67—H67C0.9800
Si1—C191.888 (14)C68—H68A0.9800
C17—H17A0.9800C68—H68B0.9800
C17—H17B0.9800C68—H68C0.9800
C17—H17C0.9800C69—C6911.49 (2)
C18—H18A0.9800C69—C6931.56 (2)
C18—H18B0.9800C69—C6921.65 (2)
C18—H18C0.9800C691—H69A0.9800
C19—C1931.506 (16)C691—H69B0.9800
C19—C1921.516 (17)C691—H69C0.9800
C19—C1911.575 (17)C692—H69D0.9800
C191—H19A0.9800C692—H69E0.9800
C191—H19B0.9800C692—H69F0.9800
C191—H19C0.9800C693—H69G0.9800
C192—H19D0.9800C693—H69H0.9800
C192—H19E0.9800C693—H69I0.9800
C192—H19F0.9800C71—C721.390 (14)
C193—H19G0.9800C71—C761.398 (14)
C193—H19H0.9800C72—C731.367 (15)
C193—H19I0.9800C72—F721.380 (11)
C21—C261.388 (13)C73—F731.335 (11)
C21—C221.424 (13)C73—C741.350 (15)
C22—C231.369 (14)C74—C751.379 (15)
C22—F221.372 (10)C74—Si71.915 (12)
C23—F231.323 (11)C75—F751.355 (11)
C23—C241.425 (14)C75—C761.412 (15)
C24—C251.378 (14)C76—F761.378 (11)
C24—Si21.898 (12)Si7—C771.891 (12)
C25—F251.364 (10)Si7—C791.89 (2)
C25—C261.382 (13)Si7—C781.918 (15)
C26—F261.365 (11)C77—H77A0.9800
Si2—C271.877 (11)C77—H77B0.9800
Si2—C281.881 (10)C77—H77C0.9800
Si2—C291.902 (13)C78—H78A0.9800
C27—H27A0.9800C78—H78B0.9800
C27—H27B0.9800C78—H78C0.9800
C27—H27C0.9800C79—C7931.36 (2)
C28—H28A0.9800C79—C7911.50 (2)
C28—H28B0.9800C79—C7921.53 (3)
C28—H28C0.9800C791—H79A0.9800
C29—C2921.540 (17)C791—H79B0.9800
C29—C2911.541 (17)C791—H79C0.9800
C29—C2931.583 (17)C792—H79D0.9800
C291—H29A0.9800C792—H79E0.9800
C291—H29B0.9800C792—H79F0.9800
C291—H29C0.9800C793—H79G0.9800
C292—H29D0.9800C793—H79H0.9800
C292—H29E0.9800C793—H79I0.9800
C292—H29F0.9800C81—C861.374 (13)
C293—H29G0.9800C81—C821.413 (14)
C293—H29H0.9800C82—C831.368 (14)
C293—H29I0.9800C82—F821.375 (11)
C31—C321.381 (13)C83—C841.350 (14)
C31—C361.391 (13)C83—F831.395 (11)
C32—F321.342 (10)C84—C851.374 (14)
C32—C331.408 (14)C84—Si81.895 (10)
C33—F331.366 (11)C85—F851.372 (11)
C33—C341.391 (14)C85—C861.387 (14)
C34—C351.361 (13)C86—F861.379 (12)
C34—Si31.913 (11)Si8—C881.874 (12)
C35—F351.362 (10)Si8—C891.889 (12)
C35—C361.368 (13)Si8—C871.902 (13)
C36—F361.370 (10)C87—H87A0.9800
Si3—C371.887 (12)C87—H87B0.9800
Si3—C391.900 (13)C87—H87C0.9800
Si3—C381.910 (12)C88—H88A0.9800
C37—H37A0.9800C88—H88B0.9800
C37—H37B0.9800C88—H88C0.9800
C37—H37C0.9800C89—C8931.523 (17)
C38—H38A0.9800C89—C8911.548 (16)
C38—H38B0.9800C89—C8921.602 (16)
C38—H38C0.9800C891—H89A0.9800
C39—C3931.498 (17)C891—H89B0.9800
C39—C3921.591 (19)C891—H89C0.9800
C39—C3911.603 (19)C892—H89D0.9800
C391—H39A0.9800C892—H89E0.9800
C391—H39B0.9800C892—H89F0.9800
C391—H39C0.9800C893—H89G0.9800
C392—H39D0.9800C893—H89H0.9800
C392—H39E0.9800C893—H89I0.9800
C392—H39F0.9800C1—C1111.421 (13)
C393—H39G0.9800C1—C1011.435 (13)
C393—H39H0.9800C1—C1211.485 (14)
C393—H39I0.9800C101—C1061.385 (14)
C41—C461.379 (13)C101—C1021.430 (13)
C41—C421.381 (13)C102—C1031.378 (14)
C42—C431.384 (14)C102—H1020.9500
C42—F421.391 (11)C103—C1041.405 (17)
C43—F431.371 (11)C103—H1030.9500
C43—C441.375 (14)C104—C1051.425 (16)
C44—C451.314 (13)C104—H1040.9500
C44—Si41.918 (11)C105—C1061.379 (15)
C45—F451.356 (10)C105—H1050.9500
C45—C461.414 (14)C106—H1060.9500
C46—F461.349 (10)C111—C1121.382 (13)
Si4—C481.832 (13)C111—C1161.420 (15)
Si4—C471.881 (12)C112—C1131.378 (15)
Si4—C491.878 (16)C112—H1120.9500
C47—H47A0.9800C113—C1141.348 (18)
C47—H47B0.9800C113—H1130.9500
C47—H47C0.9800C114—C1151.438 (18)
C48—H48A0.9800C114—H1140.9500
C48—H48B0.9800C115—C1161.372 (15)
C48—H48C0.9800C115—H1150.9500
C49—C4911.53 (2)C116—H1160.9500
C49—C4921.53 (2)C121—C1261.388 (13)
C49—C4931.63 (2)C121—C1221.411 (13)
C491—H49A0.9800C122—C1231.383 (14)
C491—H49B0.9800C122—H1220.9500
C491—H49C0.9800C123—C1241.350 (15)
C492—H49D0.9800C123—H1230.9500
C492—H49E0.9800C124—C1251.442 (15)
C492—H49F0.9800C124—H1240.9500
C493—H49G0.9800C125—C1261.377 (14)
C493—H49H0.9800C125—H1250.9500
C493—H49I0.9800C126—H1260.9500
B2—C511.631 (16)C2—C2211.393 (14)
B2—C711.651 (16)C2—C2111.429 (14)
B2—C811.661 (15)C2—C2011.481 (14)
B2—C611.676 (16)C201—C2061.378 (13)
C51—C521.368 (14)C201—C2021.466 (14)
C51—C561.398 (14)C202—C2031.372 (14)
C52—F521.354 (11)C202—H2020.9500
C52—C531.419 (15)C203—C2041.375 (16)
C53—C541.333 (14)C203—H2030.9500
C53—F531.338 (11)C204—C2051.371 (15)
C54—C551.414 (15)C204—H2040.9500
C54—Si51.917 (12)C205—C2061.362 (14)
C55—F551.325 (12)C205—H2050.9500
C55—C561.416 (15)C206—H2060.9500
C56—F561.347 (12)C211—C2121.369 (14)
Si5—C591.836 (14)C211—C2161.410 (14)
Si5—C581.872 (13)C212—C2131.399 (15)
Si5—C571.903 (12)C212—H2120.9500
C57—H57A0.9800C213—C2141.406 (18)
C57—H57B0.9800C213—H2130.9500
C57—H57C0.9800C214—C2151.372 (18)
C58—H58A0.9800C214—H2140.9500
C58—H58B0.9800C215—C2161.359 (15)
C58—H58C0.9800C215—H2150.9500
C59—C5921.507 (17)C216—H2160.9500
C59—C5931.513 (18)C221—C2261.369 (13)
C59—C5911.523 (18)C221—C2221.394 (13)
C591—H59A0.9800C222—C2231.353 (14)
C591—H59B0.9800C222—H2220.9500
C591—H59C0.9800C223—C2241.369 (15)
C592—H59D0.9800C223—H2230.9500
C592—H59E0.9800C224—C2251.407 (15)
C592—H59F0.9800C224—H2240.9500
C593—H59G0.9800C225—C2261.394 (14)
C593—H59H0.9800C225—H2250.9500
C593—H59I0.9800C226—H2260.9500
C11—B1—C31115.8 (10)C59—C592—H59F109.5
C11—B1—C41114.6 (10)H59D—C592—H59F109.5
C31—B1—C41101.1 (7)H59E—C592—H59F109.5
C11—B1—C21102.1 (7)C59—C593—H59G109.5
C31—B1—C21112.3 (10)C59—C593—H59H109.5
C41—B1—C21111.4 (9)H59G—C593—H59H109.5
C16—C11—C12110.5 (9)C59—C593—H59I109.5
C16—C11—B1121.0 (9)H59G—C593—H59I109.5
C12—C11—B1127.6 (10)H59H—C593—H59I109.5
F12—C12—C11120.3 (9)C62—C61—C66113.5 (10)
F12—C12—C13117.5 (9)C62—C61—B2122.5 (10)
C11—C12—C13122.2 (10)C66—C61—B2123.5 (9)
C14—C13—C12127.9 (9)C61—C62—F62118.1 (11)
C14—C13—F13117.9 (10)C61—C62—C63124.5 (10)
C12—C13—F13114.2 (10)F62—C62—C63117.2 (10)
C13—C14—C15109.3 (10)F63—C63—C64119.8 (11)
C13—C14—Si1126.2 (8)F63—C63—C62115.5 (10)
C15—C14—Si1123.9 (8)C64—C63—C62124.6 (10)
C14—C15—F15119.8 (10)C63—C64—C65110.1 (10)
C14—C15—C16124.4 (10)C63—C64—Si6124.4 (8)
F15—C15—C16115.8 (10)C65—C64—Si6125.5 (8)
C11—C16—C15125.7 (9)C66—C65—C64127.2 (9)
C11—C16—F16117.8 (9)C66—C65—F65114.9 (10)
C15—C16—F16116.5 (10)C64—C65—F65117.9 (10)
C18—Si1—C17107.3 (6)F66—C66—C65117.3 (9)
C18—Si1—C14112.1 (5)F66—C66—C61122.7 (10)
C17—Si1—C14108.0 (5)C65—C66—C61120.0 (10)
C18—Si1—C19108.2 (6)C68—Si6—C67107.3 (6)
C17—Si1—C19112.5 (6)C68—Si6—C64111.2 (5)
C14—Si1—C19108.9 (6)C67—Si6—C64109.5 (5)
Si1—C17—H17A109.5C68—Si6—C69110.2 (8)
Si1—C17—H17B109.5C67—Si6—C69109.8 (7)
H17A—C17—H17B109.5C64—Si6—C69108.9 (7)
Si1—C17—H17C109.5Si6—C67—H67A109.5
H17A—C17—H17C109.5Si6—C67—H67B109.5
H17B—C17—H17C109.5H67A—C67—H67B109.5
Si1—C18—H18A109.5Si6—C67—H67C109.5
Si1—C18—H18B109.5H67A—C67—H67C109.5
H18A—C18—H18B109.5H67B—C67—H67C109.5
Si1—C18—H18C109.5Si6—C68—H68A109.5
H18A—C18—H18C109.5Si6—C68—H68B109.5
H18B—C18—H18C109.5H68A—C68—H68B109.5
C193—C19—C192107.3 (12)Si6—C68—H68C109.5
C193—C19—C191114.1 (12)H68A—C68—H68C109.5
C192—C19—C191108.8 (12)H68B—C68—H68C109.5
C193—C19—Si1109.7 (9)C691—C69—C693104.4 (18)
C192—C19—Si1109.3 (9)C691—C69—C692109.8 (18)
C191—C19—Si1107.7 (10)C693—C69—C692113.9 (16)
C19—C191—H19A109.5C691—C69—Si6109.0 (13)
C19—C191—H19B109.5C693—C69—Si6115.2 (13)
H19A—C191—H19B109.5C692—C69—Si6104.5 (13)
C19—C191—H19C109.5C69—C691—H69A109.5
H19A—C191—H19C109.5C69—C691—H69B109.5
H19B—C191—H19C109.5H69A—C691—H69B109.5
C19—C192—H19D109.5C69—C691—H69C109.5
C19—C192—H19E109.5H69A—C691—H69C109.5
H19D—C192—H19E109.5H69B—C691—H69C109.5
C19—C192—H19F109.5C69—C692—H69D109.5
H19D—C192—H19F109.5C69—C692—H69E109.5
H19E—C192—H19F109.5H69D—C692—H69E109.5
C19—C193—H19G109.5C69—C692—H69F109.5
C19—C193—H19H109.5H69D—C692—H69F109.5
H19G—C193—H19H109.5H69E—C692—H69F109.5
C19—C193—H19I109.5C69—C693—H69G109.5
H19G—C193—H19I109.5C69—C693—H69H109.5
H19H—C193—H19I109.5H69G—C693—H69H109.5
C26—C21—C22111.2 (9)C69—C693—H69I109.5
C26—C21—B1127.7 (10)H69G—C693—H69I109.5
C22—C21—B1120.0 (9)H69H—C693—H69I109.5
C23—C22—F22117.2 (9)C72—C71—C76110.6 (10)
C23—C22—C21125.5 (10)C72—C71—B2130.6 (9)
F22—C22—C21117.2 (9)C76—C71—B2117.9 (10)
F23—C23—C22118.0 (10)C73—C72—F72116.0 (9)
F23—C23—C24121.2 (10)C73—C72—C71126.1 (10)
C22—C23—C24120.8 (10)F72—C72—C71117.9 (10)
C25—C24—C23114.6 (10)F73—C73—C74120.3 (11)
C25—C24—Si2124.4 (9)F73—C73—C72117.7 (9)
C23—C24—Si2121.0 (9)C74—C73—C72122.0 (11)
F25—C25—C24120.3 (10)C73—C74—C75116.3 (11)
F25—C25—C26116.7 (9)C73—C74—Si7123.9 (9)
C24—C25—C26122.9 (10)C75—C74—Si7119.6 (9)
F26—C26—C25115.6 (9)F75—C75—C74124.0 (11)
F26—C26—C21119.5 (10)F75—C75—C76115.5 (11)
C25—C26—C21124.9 (10)C74—C75—C76120.5 (10)
C27—Si2—C28109.5 (5)F76—C76—C71119.1 (10)
C27—Si2—C24109.9 (5)F76—C76—C75116.4 (10)
C28—Si2—C24110.1 (5)C71—C76—C75124.4 (10)
C27—Si2—C29113.3 (6)C77—Si7—C79113.5 (9)
C28—Si2—C29108.3 (6)C77—Si7—C74109.9 (6)
C24—Si2—C29105.7 (5)C79—Si7—C74104.7 (8)
Si2—C27—H27A109.5C77—Si7—C78110.3 (7)
Si2—C27—H27B109.5C79—Si7—C78110.1 (9)
H27A—C27—H27B109.5C74—Si7—C78108.0 (7)
Si2—C27—H27C109.5Si7—C77—H77A109.5
H27A—C27—H27C109.5Si7—C77—H77B109.5
H27B—C27—H27C109.5H77A—C77—H77B109.5
Si2—C28—H28A109.5Si7—C77—H77C109.5
Si2—C28—H28B109.5H77A—C77—H77C109.5
H28A—C28—H28B109.5H77B—C77—H77C109.5
Si2—C28—H28C109.5Si7—C78—H78A109.5
H28A—C28—H28C109.5Si7—C78—H78B109.5
H28B—C28—H28C109.5H78A—C78—H78B109.5
C292—C29—C291110.2 (12)Si7—C78—H78C109.5
C292—C29—C293109.9 (12)H78A—C78—H78C109.5
C291—C29—C293109.5 (12)H78B—C78—H78C109.5
C292—C29—Si2111.0 (9)C793—C79—C791112 (2)
C291—C29—Si2106.0 (9)C793—C79—C792111 (2)
C293—C29—Si2110.3 (9)C791—C79—C792102.0 (19)
C29—C291—H29A109.5C793—C79—Si7110.7 (16)
C29—C291—H29B109.5C791—C79—Si7112.5 (14)
H29A—C291—H29B109.5C792—C79—Si7108.0 (19)
C29—C291—H29C109.5C79—C791—H79A109.5
H29A—C291—H29C109.5C79—C791—H79B109.5
H29B—C291—H29C109.5H79A—C791—H79B109.5
C29—C292—H29D109.5C79—C791—H79C109.5
C29—C292—H29E109.5H79A—C791—H79C109.5
H29D—C292—H29E109.5H79B—C791—H79C109.5
C29—C292—H29F109.5C79—C792—H79D109.5
H29D—C292—H29F109.5C79—C792—H79E109.5
H29E—C292—H29F109.5H79D—C792—H79E109.5
C29—C293—H29G109.5C79—C792—H79F109.5
C29—C293—H29H109.5H79D—C792—H79F109.5
H29G—C293—H29H109.5H79E—C792—H79F109.5
C29—C293—H29I109.5C79—C793—H79G109.5
H29G—C293—H29I109.5C79—C793—H79H109.5
H29H—C293—H29I109.5H79G—C793—H79H109.5
C32—C31—C36113.4 (9)C79—C793—H79I109.5
C32—C31—B1119.6 (10)H79G—C793—H79I109.5
C36—C31—B1126.0 (10)H79H—C793—H79I109.5
F32—C32—C31120.7 (10)C86—C81—C82110.8 (10)
F32—C32—C33116.7 (9)C86—C81—B2130.6 (10)
C31—C32—C33122.5 (9)C82—C81—B2118.6 (10)
F33—C33—C34120.4 (11)C83—C82—F82119.2 (10)
F33—C33—C32117.1 (9)C83—C82—C81123.4 (10)
C34—C33—C32122.5 (10)F82—C82—C81117.4 (10)
C35—C34—C33114.0 (10)C84—C83—C82125.4 (11)
C35—C34—Si3123.1 (8)C84—C83—F83120.1 (10)
C33—C34—Si3121.4 (9)C82—C83—F83114.6 (10)
C34—C35—F35120.4 (9)C83—C84—C85112.2 (10)
C34—C35—C36123.8 (9)C83—C84—Si8123.6 (9)
F35—C35—C36115.6 (9)C85—C84—Si8124.2 (8)
F36—C36—C35115.9 (9)F85—C85—C84119.1 (10)
F36—C36—C31120.3 (9)F85—C85—C86117.1 (10)
C35—C36—C31123.7 (9)C84—C85—C86123.8 (10)
C37—Si3—C39112.4 (7)C81—C86—F86119.2 (9)
C37—Si3—C38102.8 (7)C81—C86—C85124.4 (11)
C39—Si3—C38112.2 (7)F86—C86—C85116.3 (9)
C37—Si3—C34111.0 (6)C88—Si8—C89109.5 (6)
C39—Si3—C34108.1 (6)C88—Si8—C84109.6 (5)
C38—Si3—C34110.3 (6)C89—Si8—C84109.2 (5)
Si3—C37—H37A109.5C88—Si8—C87108.3 (7)
Si3—C37—H37B109.5C89—Si8—C87112.5 (6)
H37A—C37—H37B109.5C84—Si8—C87107.7 (5)
Si3—C37—H37C109.5Si8—C87—H87A109.5
H37A—C37—H37C109.5Si8—C87—H87B109.5
H37B—C37—H37C109.5H87A—C87—H87B109.5
Si3—C38—H38A109.5Si8—C87—H87C109.5
Si3—C38—H38B109.5H87A—C87—H87C109.5
H38A—C38—H38B109.5H87B—C87—H87C109.5
Si3—C38—H38C109.5Si8—C88—H88A109.5
H38A—C38—H38C109.5Si8—C88—H88B109.5
H38B—C38—H38C109.5H88A—C88—H88B109.5
C393—C39—C392109.0 (12)Si8—C88—H88C109.5
C393—C39—C391108.5 (14)H88A—C88—H88C109.5
C392—C39—C391110.4 (14)H88B—C88—H88C109.5
C393—C39—Si3111.4 (11)C893—C89—C891111.9 (12)
C392—C39—Si3109.2 (10)C893—C89—C892111.7 (11)
C391—C39—Si3108.4 (9)C891—C89—C892106.5 (11)
C39—C391—H39A109.5C893—C89—Si8109.3 (9)
C39—C391—H39B109.5C891—C89—Si8109.1 (9)
H39A—C391—H39B109.5C892—C89—Si8108.3 (9)
C39—C391—H39C109.5C89—C891—H89A109.5
H39A—C391—H39C109.5C89—C891—H89B109.5
H39B—C391—H39C109.5H89A—C891—H89B109.5
C39—C392—H39D109.5C89—C891—H89C109.5
C39—C392—H39E109.5H89A—C891—H89C109.5
H39D—C392—H39E109.5H89B—C891—H89C109.5
C39—C392—H39F109.5C89—C892—H89D109.5
H39D—C392—H39F109.5C89—C892—H89E109.5
H39E—C392—H39F109.5H89D—C892—H89E109.5
C39—C393—H39G109.5C89—C892—H89F109.5
C39—C393—H39H109.5H89D—C892—H89F109.5
H39G—C393—H39H109.5H89E—C892—H89F109.5
C39—C393—H39I109.5C89—C893—H89G109.5
H39G—C393—H39I109.5C89—C893—H89H109.5
H39H—C393—H39I109.5H89G—C893—H89H109.5
C46—C41—C42111.2 (9)C89—C893—H89I109.5
C46—C41—B1130.1 (9)H89G—C893—H89I109.5
C42—C41—B1118.1 (9)H89H—C893—H89I109.5
C41—C42—C43125.5 (10)C111—C1—C101121.7 (9)
C41—C42—F42118.1 (10)C111—C1—C121121.2 (9)
C43—C42—F42116.4 (10)C101—C1—C121117.0 (9)
F43—C43—C44123.2 (10)C106—C101—C102118.5 (10)
F43—C43—C42115.4 (10)C106—C101—C1122.4 (9)
C44—C43—C42121.5 (10)C102—C101—C1119.1 (10)
C45—C44—C43114.6 (10)C103—C102—C101120.8 (11)
C45—C44—Si4125.0 (9)C103—C102—H102119.6
C43—C44—Si4120.3 (9)C101—C102—H102119.6
C44—C45—F45121.6 (10)C102—C103—C104119.3 (12)
C44—C45—C46124.3 (10)C102—C103—H103120.3
F45—C45—C46113.8 (9)C104—C103—H103120.3
F46—C46—C41119.8 (10)C103—C104—C105120.7 (12)
F46—C46—C45117.4 (9)C103—C104—H104119.6
C41—C46—C45122.8 (9)C105—C104—H104119.6
C48—Si4—C47108.0 (7)C106—C105—C104118.3 (13)
C48—Si4—C49112.1 (8)C106—C105—H105120.9
C47—Si4—C49112.3 (7)C104—C105—H105120.9
C48—Si4—C44110.4 (6)C105—C106—C101122.4 (11)
C47—Si4—C44110.6 (6)C105—C106—H106118.8
C49—Si4—C44103.5 (6)C101—C106—H106118.8
Si4—C47—H47A109.5C112—C111—C116116.6 (10)
Si4—C47—H47B109.5C112—C111—C1122.8 (10)
H47A—C47—H47B109.5C116—C111—C1120.6 (10)
Si4—C47—H47C109.5C113—C112—C111124.1 (11)
H47A—C47—H47C109.5C113—C112—H112118.0
H47B—C47—H47C109.5C111—C112—H112118.0
Si4—C48—H48A109.5C114—C113—C112116.7 (13)
Si4—C48—H48B109.5C114—C113—H113121.7
H48A—C48—H48B109.5C112—C113—H113121.7
Si4—C48—H48C109.5C113—C114—C115124.6 (13)
H48A—C48—H48C109.5C113—C114—H114117.7
H48B—C48—H48C109.5C115—C114—H114117.7
C491—C49—C492112.4 (16)C116—C115—C114115.3 (13)
C491—C49—C493107.9 (15)C116—C115—H115122.4
C492—C49—C493108.2 (13)C114—C115—H115122.4
C491—C49—Si4110.2 (11)C115—C116—C111122.8 (12)
C492—C49—Si4113.6 (12)C115—C116—H116118.6
C493—C49—Si4104.0 (12)C111—C116—H116118.6
C49—C491—H49A109.5C126—C121—C122119.6 (10)
C49—C491—H49B109.5C126—C121—C1120.1 (9)
H49A—C491—H49B109.5C122—C121—C1120.2 (9)
C49—C491—H49C109.5C123—C122—C121119.5 (10)
H49A—C491—H49C109.5C123—C122—H122120.2
H49B—C491—H49C109.5C121—C122—H122120.2
C49—C492—H49D109.5C124—C123—C122122.6 (10)
C49—C492—H49E109.5C124—C123—H123118.7
H49D—C492—H49E109.5C122—C123—H123118.7
C49—C492—H49F109.5C123—C124—C125117.6 (11)
H49D—C492—H49F109.5C123—C124—H124121.2
H49E—C492—H49F109.5C125—C124—H124121.2
C49—C493—H49G109.5C126—C125—C124121.0 (12)
C49—C493—H49H109.5C126—C125—H125119.5
H49G—C493—H49H109.5C124—C125—H125119.5
C49—C493—H49I109.5C125—C126—C121119.6 (10)
H49G—C493—H49I109.5C125—C126—H126120.2
H49H—C493—H49I109.5C121—C126—H126120.2
C51—B2—C71116.3 (10)C221—C2—C211120.0 (9)
C51—B2—C81102.0 (8)C221—C2—C201119.3 (10)
C71—B2—C81111.1 (10)C211—C2—C201120.6 (9)
C51—B2—C61116.1 (10)C206—C201—C202118.4 (10)
C71—B2—C61100.3 (7)C206—C201—C2122.3 (10)
C81—B2—C61111.4 (9)C202—C201—C2119.3 (10)
C52—C51—C56112.9 (10)C203—C202—C201116.1 (11)
C52—C51—B2129.4 (11)C203—C202—H202122.0
C56—C51—B2117.6 (10)C201—C202—H202122.0
F52—C52—C51119.4 (11)C202—C203—C204123.4 (11)
F52—C52—C53117.0 (10)C202—C203—H203118.3
C51—C52—C53123.5 (10)C204—C203—H203118.3
C54—C53—F53122.5 (11)C205—C204—C203120.0 (11)
C54—C53—C52123.7 (10)C205—C204—H204120.0
F53—C53—C52113.5 (10)C203—C204—H204120.0
C53—C54—C55115.1 (11)C206—C205—C204119.3 (11)
C53—C54—Si5122.7 (9)C206—C205—H205120.4
C55—C54—Si5122.1 (9)C204—C205—H205120.4
F55—C55—C54121.6 (11)C205—C206—C201122.8 (11)
F55—C55—C56117.6 (11)C205—C206—H206118.6
C54—C55—C56120.5 (11)C201—C206—H206118.6
F56—C56—C51121.2 (10)C212—C211—C216116.2 (10)
F56—C56—C55114.7 (10)C212—C211—C2124.6 (10)
C51—C56—C55124.0 (11)C216—C211—C2119.2 (10)
C59—Si5—C58110.1 (7)C211—C212—C213124.7 (12)
C59—Si5—C57111.5 (6)C211—C212—H212117.7
C58—Si5—C57108.5 (6)C213—C212—H212117.7
C59—Si5—C54107.3 (6)C212—C213—C214113.9 (12)
C58—Si5—C54110.0 (6)C212—C213—H213123.0
C57—Si5—C54109.5 (6)C214—C213—H213123.0
Si5—C57—H57A109.5C215—C214—C213124.9 (12)
Si5—C57—H57B109.5C215—C214—H214117.5
H57A—C57—H57B109.5C213—C214—H214117.5
Si5—C57—H57C109.5C216—C215—C214116.8 (13)
H57A—C57—H57C109.5C216—C215—H215121.6
H57B—C57—H57C109.5C214—C215—H215121.6
Si5—C58—H58A109.5C215—C216—C211123.4 (12)
Si5—C58—H58B109.5C215—C216—H216118.3
H58A—C58—H58B109.5C211—C216—H216118.3
Si5—C58—H58C109.5C226—C221—C222119.2 (10)
H58A—C58—H58C109.5C226—C221—C2120.5 (10)
H58B—C58—H58C109.5C222—C221—C2120.3 (9)
C592—C59—C593108.7 (12)C223—C222—C221122.2 (10)
C592—C59—C591107.4 (12)C223—C222—H222118.9
C593—C59—C591107.0 (13)C221—C222—H222118.9
C592—C59—Si5113.7 (9)C222—C223—C224118.3 (12)
C593—C59—Si5111.1 (10)C222—C223—H223120.8
C591—C59—Si5108.6 (11)C224—C223—H223120.8
C59—C591—H59A109.5C223—C224—C225121.9 (11)
C59—C591—H59B109.5C223—C224—H224119.0
H59A—C591—H59B109.5C225—C224—H224119.0
C59—C591—H59C109.5C226—C225—C224117.8 (10)
H59A—C591—H59C109.5C226—C225—H225121.1
H59B—C591—H59C109.5C224—C225—H225121.1
C59—C592—H59D109.5C221—C226—C225120.5 (11)
C59—C592—H59E109.5C221—C226—H226119.8
H59D—C592—H59E109.5C225—C226—H226119.8
C31—B1—C11—C1657.3 (14)C58—Si5—C59—C59252.3 (12)
C41—B1—C11—C16174.4 (9)C57—Si5—C59—C592172.7 (10)
C21—B1—C11—C1665.1 (13)C54—Si5—C59—C59267.4 (12)
C31—B1—C11—C12135.4 (11)C58—Si5—C59—C593175.3 (10)
C41—B1—C11—C1218.3 (15)C57—Si5—C59—C59364.3 (11)
C21—B1—C11—C12102.3 (12)C54—Si5—C59—C59355.6 (11)
C16—C11—C12—F12179.1 (9)C58—Si5—C59—C59167.3 (13)
B1—C11—C12—F1212.5 (16)C57—Si5—C59—C59153.2 (13)
C16—C11—C12—C130.3 (15)C54—Si5—C59—C591173.1 (11)
B1—C11—C12—C13168.1 (10)C51—B2—C61—C62170.1 (10)
F12—C12—C13—C14178.0 (10)C71—B2—C61—C6263.7 (12)
C11—C12—C13—C141.4 (19)C81—B2—C61—C6253.9 (14)
F12—C12—C13—F131.3 (14)C51—B2—C61—C6619.1 (15)
C11—C12—C13—F13179.3 (9)C71—B2—C61—C66107.1 (11)
C12—C13—C14—C150.8 (17)C81—B2—C61—C66135.2 (11)
F13—C13—C14—C15180.0 (9)C66—C61—C62—F62176.3 (9)
C12—C13—C14—Si1172.5 (9)B2—C61—C62—F624.6 (15)
F13—C13—C14—Si18.2 (15)C66—C61—C62—C631.2 (16)
C13—C14—C15—F15179.8 (9)B2—C61—C62—C63170.5 (11)
Si1—C14—C15—F157.9 (15)C61—C62—C63—F63178.5 (10)
C13—C14—C15—C160.8 (16)F62—C62—C63—F633.3 (15)
Si1—C14—C15—C16171.1 (9)C61—C62—C63—C642.9 (19)
C12—C11—C16—C151.2 (16)F62—C62—C63—C64178.1 (10)
B1—C11—C16—C15170.6 (10)F63—C63—C64—C65178.2 (10)
C12—C11—C16—F16178.3 (9)C62—C63—C64—C653.3 (17)
B1—C11—C16—F168.9 (15)F63—C63—C64—Si60.5 (16)
C14—C15—C16—C112.0 (19)C62—C63—C64—Si6178.0 (9)
F15—C15—C16—C11179.0 (10)C63—C64—C65—C662.6 (17)
C14—C15—C16—F16177.5 (10)Si6—C64—C65—C66178.7 (9)
F15—C15—C16—F161.5 (14)C63—C64—C65—F65176.6 (10)
C13—C14—Si1—C1828.7 (12)Si6—C64—C65—F652.1 (16)
C15—C14—Si1—C18160.7 (10)C64—C65—C66—F66179.3 (11)
C13—C14—Si1—C17146.7 (10)F65—C65—C66—F660.1 (15)
C15—C14—Si1—C1742.8 (11)C64—C65—C66—C611.3 (19)
C13—C14—Si1—C1990.9 (11)F65—C65—C66—C61177.9 (9)
C15—C14—Si1—C1979.7 (11)C62—C61—C66—F66178.3 (9)
C18—Si1—C19—C193177.5 (10)B2—C61—C66—F666.7 (16)
C17—Si1—C19—C19359.2 (11)C62—C61—C66—C650.4 (15)
C14—Si1—C19—C19360.5 (11)B2—C61—C66—C65171.2 (10)
C18—Si1—C19—C19265.2 (11)C63—C64—Si6—C68159.4 (10)
C17—Si1—C19—C192176.6 (9)C65—C64—Si6—C6822.1 (12)
C14—Si1—C19—C19256.9 (10)C63—C64—Si6—C6741.0 (12)
C18—Si1—C19—C19152.8 (10)C65—C64—Si6—C67140.5 (10)
C17—Si1—C19—C19165.5 (10)C63—C64—Si6—C6979.1 (12)
C14—Si1—C19—C191174.8 (9)C65—C64—Si6—C6999.4 (12)
C11—B1—C21—C26102.9 (12)C68—Si6—C69—C69162.1 (18)
C31—B1—C21—C2621.8 (15)C67—Si6—C69—C691180.0 (15)
C41—B1—C21—C26134.4 (11)C64—Si6—C69—C69160.1 (18)
C11—B1—C21—C2264.1 (12)C68—Si6—C69—C693179.0 (13)
C31—B1—C21—C22171.2 (9)C67—Si6—C69—C69363.1 (16)
C41—B1—C21—C2258.6 (13)C64—Si6—C69—C69356.8 (15)
C26—C21—C22—C230.4 (15)C68—Si6—C69—C69255.2 (14)
B1—C21—C22—C23169.4 (11)C67—Si6—C69—C69262.7 (14)
C26—C21—C22—F22178.4 (8)C64—Si6—C69—C692177.4 (12)
B1—C21—C22—F229.4 (14)C51—B2—C71—C72134.8 (12)
F22—C22—C23—F230.5 (15)C81—B2—C71—C7218.7 (17)
C21—C22—C23—F23179.3 (9)C61—B2—C71—C7299.2 (13)
F22—C22—C23—C24177.0 (9)C51—B2—C71—C7657.1 (14)
C21—C22—C23—C241.8 (17)C81—B2—C71—C76173.2 (9)
F23—C23—C24—C25179.7 (10)C61—B2—C71—C7668.9 (12)
C22—C23—C24—C252.8 (16)C76—C71—C72—C730.5 (17)
F23—C23—C24—Si23.7 (15)B2—C71—C72—C73169.4 (11)
C22—C23—C24—Si2173.8 (8)C76—C71—C72—F72178.7 (9)
C23—C24—C25—F25179.6 (9)B2—C71—C72—F729.8 (18)
Si2—C24—C25—F253.9 (15)F72—C72—C73—F731.2 (15)
C23—C24—C25—C262.9 (16)C71—C72—C73—F73179.6 (10)
Si2—C24—C25—C26173.7 (8)F72—C72—C73—C74178.0 (10)
F25—C25—C26—F261.1 (14)C71—C72—C73—C741.2 (19)
C24—C25—C26—F26178.7 (9)F73—C73—C74—C75179.9 (10)
F25—C25—C26—C21179.4 (9)C72—C73—C74—C750.7 (18)
C24—C25—C26—C211.7 (17)F73—C73—C74—Si74.5 (17)
C22—C21—C26—F26179.8 (8)C72—C73—C74—Si7174.7 (9)
B1—C21—C26—F2612.3 (16)C73—C74—C75—F75179.5 (11)
C22—C21—C26—C250.3 (15)Si7—C74—C75—F753.8 (16)
B1—C21—C26—C25168.2 (10)C73—C74—C75—C760.3 (17)
C25—C24—Si2—C27144.8 (10)Si7—C74—C75—C76175.9 (9)
C23—C24—Si2—C2738.9 (11)C72—C71—C76—F76177.2 (9)
C25—C24—Si2—C2824.1 (11)B2—C71—C76—F766.8 (15)
C23—C24—Si2—C28159.6 (9)C72—C71—C76—C750.5 (16)
C25—C24—Si2—C2992.7 (11)B2—C71—C76—C75169.9 (10)
C23—C24—Si2—C2983.7 (10)F75—C75—C76—F762.0 (14)
C27—Si2—C29—C292178.8 (9)C74—C75—C76—F76177.7 (10)
C28—Si2—C29—C29259.5 (11)F75—C75—C76—C71178.8 (10)
C24—Si2—C29—C29258.4 (11)C74—C75—C76—C710.9 (18)
C27—Si2—C29—C29161.6 (11)C73—C74—Si7—C77144.3 (11)
C28—Si2—C29—C29160.1 (11)C75—C74—Si7—C7740.4 (12)
C24—Si2—C29—C291178.0 (9)C73—C74—Si7—C7993.4 (13)
C27—Si2—C29—C29356.8 (11)C75—C74—Si7—C7981.9 (12)
C28—Si2—C29—C293178.5 (9)C73—C74—Si7—C7823.9 (13)
C24—Si2—C29—C29363.6 (11)C75—C74—Si7—C78160.8 (10)
C11—B1—C31—C32173.7 (9)C77—Si7—C79—C79350 (2)
C41—B1—C31—C3261.9 (12)C74—Si7—C79—C79369.8 (19)
C21—B1—C31—C3257.0 (13)C78—Si7—C79—C793174.3 (17)
C11—B1—C31—C3618.2 (15)C77—Si7—C79—C791176.2 (15)
C41—B1—C31—C36106.2 (11)C74—Si7—C79—C79156.3 (18)
C21—B1—C31—C36135.0 (10)C78—Si7—C79—C79159.5 (18)
C36—C31—C32—F32178.0 (9)C77—Si7—C79—C79272.0 (19)
B1—C31—C32—F328.5 (15)C74—Si7—C79—C792168.1 (17)
C36—C31—C32—C330.4 (15)C78—Si7—C79—C79252.3 (19)
B1—C31—C32—C33169.1 (10)C51—B2—C81—C86108.8 (13)
F32—C32—C33—F331.9 (14)C71—B2—C81—C86126.5 (12)
C31—C32—C33—F33179.6 (9)C61—B2—C81—C8615.6 (17)
F32—C32—C33—C34177.9 (9)C51—B2—C81—C8267.4 (13)
C31—C32—C33—C340.3 (17)C71—B2—C81—C8257.3 (13)
F33—C33—C34—C35177.9 (9)C61—B2—C81—C82168.2 (10)
C32—C33—C34—C351.9 (16)C86—C81—C82—C833.4 (16)
F33—C33—C34—Si311.5 (14)B2—C81—C82—C83179.7 (10)
C32—C33—C34—Si3168.3 (8)C86—C81—C82—F82179.5 (9)
C33—C34—C35—F35179.9 (9)B2—C81—C82—F822.6 (15)
Si3—C34—C35—F3513.9 (14)F82—C82—C83—C84179.6 (10)
C33—C34—C35—C364.0 (16)C81—C82—C83—C843.4 (19)
Si3—C34—C35—C36170.1 (8)F82—C82—C83—F830.3 (15)
C34—C35—C36—F36179.8 (9)C81—C82—C83—F83176.7 (10)
F35—C35—C36—F364.1 (13)C82—C83—C84—C851.7 (17)
C34—C35—C36—C314.5 (17)F83—C83—C84—C85178.4 (9)
F35—C35—C36—C31179.3 (9)C82—C83—C84—Si8180.0 (9)
C32—C31—C36—F36177.5 (9)F83—C83—C84—Si80.1 (15)
B1—C31—C36—F368.8 (15)C83—C84—C85—F85179.8 (9)
C32—C31—C36—C352.4 (15)Si8—C84—C85—F851.5 (15)
B1—C31—C36—C35166.3 (10)C83—C84—C85—C860.6 (16)
C35—C34—Si3—C37153.0 (10)Si8—C84—C85—C86178.9 (8)
C33—C34—Si3—C3741.8 (11)C82—C81—C86—F86175.7 (9)
C35—C34—Si3—C3983.3 (10)B2—C81—C86—F860.8 (18)
C33—C34—Si3—C3981.8 (10)C82—C81—C86—C852.4 (16)
C35—C34—Si3—C3839.8 (11)B2—C81—C86—C85178.8 (11)
C33—C34—Si3—C38155.1 (9)F85—C85—C86—C81179.3 (10)
C37—Si3—C39—C39362.7 (13)C84—C85—C86—C811.2 (18)
C38—Si3—C39—C39352.6 (13)F85—C85—C86—F862.6 (14)
C34—Si3—C39—C393174.5 (11)C84—C85—C86—F86176.9 (10)
C37—Si3—C39—C39257.8 (12)C83—C84—Si8—C8828.2 (12)
C38—Si3—C39—C392173.1 (10)C85—C84—Si8—C88153.7 (10)
C34—Si3—C39—C39265.0 (11)C83—C84—Si8—C8991.7 (11)
C37—Si3—C39—C391178.0 (11)C85—C84—Si8—C8986.4 (11)
C38—Si3—C39—C39166.7 (13)C83—C84—Si8—C87145.8 (10)
C34—Si3—C39—C39155.2 (13)C85—C84—Si8—C8736.1 (11)
C11—B1—C41—C46131.5 (11)C88—Si8—C89—C89370.1 (10)
C31—B1—C41—C46103.2 (12)C84—Si8—C89—C89349.9 (10)
C21—B1—C41—C4616.3 (16)C87—Si8—C89—C893169.4 (9)
C11—B1—C41—C4258.2 (13)C88—Si8—C89—C89152.5 (12)
C31—B1—C41—C4267.1 (12)C84—Si8—C89—C891172.5 (10)
C21—B1—C41—C42173.5 (9)C87—Si8—C89—C89168.0 (11)
C46—C41—C42—C430.6 (16)C88—Si8—C89—C892168.0 (9)
B1—C41—C42—C43172.6 (10)C84—Si8—C89—C89272.0 (10)
C46—C41—C42—F42177.5 (8)C87—Si8—C89—C89247.6 (10)
B1—C41—C42—F425.5 (14)C111—C1—C101—C106147.2 (11)
C41—C42—C43—F43179.6 (10)C121—C1—C101—C10629.5 (15)
F42—C42—C43—F432.2 (14)C111—C1—C101—C10233.3 (16)
C41—C42—C43—C440.7 (18)C121—C1—C101—C102150.0 (10)
F42—C42—C43—C44177.4 (10)C106—C101—C102—C1030.7 (17)
F43—C43—C44—C45177.8 (10)C1—C101—C102—C103179.9 (11)
C42—C43—C44—C452.7 (17)C101—C102—C103—C1040.3 (18)
F43—C43—C44—Si46.1 (16)C102—C103—C104—C1051 (2)
C42—C43—C44—Si4173.5 (9)C103—C104—C105—C1061 (2)
C43—C44—C45—F45178.4 (10)C104—C105—C106—C1010.6 (19)
Si4—C44—C45—F452.5 (17)C102—C101—C106—C1050.2 (17)
C43—C44—C45—C464.7 (18)C1—C101—C106—C105179.6 (11)
Si4—C44—C45—C46171.3 (8)C101—C1—C111—C11227.1 (17)
C42—C41—C46—F46178.4 (9)C121—C1—C111—C112149.5 (11)
B1—C41—C46—F467.6 (16)C101—C1—C111—C116151.8 (10)
C42—C41—C46—C452.5 (14)C121—C1—C111—C11631.7 (16)
B1—C41—C46—C45173.2 (10)C116—C111—C112—C1130.1 (18)
C44—C45—C46—F46175.9 (10)C1—C111—C112—C113178.8 (11)
F45—C45—C46—F461.7 (13)C111—C112—C113—C1140 (2)
C44—C45—C46—C414.9 (18)C112—C113—C114—C1151 (2)
F45—C45—C46—C41179.1 (9)C113—C114—C115—C1161.5 (19)
C45—C44—Si4—C48148.5 (11)C114—C115—C116—C1111.7 (17)
C43—C44—Si4—C4835.8 (12)C112—C111—C116—C1151.1 (17)
C45—C44—Si4—C4729.0 (13)C1—C111—C116—C115177.8 (11)
C43—C44—Si4—C47155.2 (10)C111—C1—C121—C126143.0 (11)
C45—C44—Si4—C4991.4 (12)C101—C1—C121—C12640.3 (15)
C43—C44—Si4—C4984.3 (11)C111—C1—C121—C12233.3 (16)
C48—Si4—C49—C491176.3 (12)C101—C1—C121—C122143.4 (11)
C47—Si4—C49—C49154.5 (14)C126—C121—C122—C1231.6 (17)
C44—Si4—C49—C49164.8 (14)C1—C121—C122—C123177.8 (11)
C48—Si4—C49—C49256.5 (14)C121—C122—C123—C1240.2 (19)
C47—Si4—C49—C492178.3 (12)C122—C123—C124—C1253 (2)
C44—Si4—C49—C49262.4 (13)C123—C124—C125—C1264 (2)
C48—Si4—C49—C49360.9 (13)C124—C125—C126—C1212 (2)
C47—Si4—C49—C49360.9 (13)C122—C121—C126—C1250.5 (18)
C44—Si4—C49—C493179.8 (10)C1—C121—C126—C125176.8 (11)
C71—B2—C51—C5212.4 (17)C221—C2—C201—C20627.3 (16)
C81—B2—C51—C52108.7 (13)C211—C2—C201—C206149.0 (11)
C61—B2—C51—C52130.0 (12)C221—C2—C201—C202151.4 (10)
C71—B2—C51—C56170.0 (10)C211—C2—C201—C20232.3 (15)
C81—B2—C51—C5668.9 (13)C206—C201—C202—C2032.4 (15)
C61—B2—C51—C5652.4 (13)C2—C201—C202—C203176.3 (10)
C56—C51—C52—F52179.0 (9)C201—C202—C203—C2043.5 (18)
B2—C51—C52—F521.3 (18)C202—C203—C204—C2051 (2)
C56—C51—C52—C533.1 (16)C203—C204—C205—C2061.8 (19)
B2—C51—C52—C53174.5 (11)C204—C205—C206—C2012.8 (18)
F52—C52—C53—C54178.3 (10)C202—C201—C206—C2050.6 (16)
C51—C52—C53—C545.7 (19)C2—C201—C206—C205179.3 (10)
F52—C52—C53—F534.7 (15)C221—C2—C211—C212151.2 (11)
C51—C52—C53—F53179.3 (10)C201—C2—C211—C21225.1 (17)
F53—C53—C54—C55178.8 (10)C221—C2—C211—C21630.4 (16)
C52—C53—C54—C555.8 (18)C201—C2—C211—C216153.4 (10)
F53—C53—C54—Si55.3 (17)C216—C211—C212—C2132.6 (17)
C52—C53—C54—Si5178.3 (9)C2—C211—C212—C213178.9 (10)
C53—C54—C55—F55177.9 (10)C211—C212—C213—C2144.2 (18)
Si5—C54—C55—F556.2 (16)C212—C213—C214—C2153.0 (19)
C53—C54—C55—C564.1 (17)C213—C214—C215—C2160 (2)
Si5—C54—C55—C56180.0 (8)C214—C215—C216—C2111.5 (19)
C52—C51—C56—F56177.8 (9)C212—C211—C216—C2150.5 (17)
B2—C51—C56—F560.2 (15)C2—C211—C216—C215178.1 (11)
C52—C51—C56—C551.6 (16)C211—C2—C221—C22636.5 (17)
B2—C51—C56—C55176.3 (10)C201—C2—C221—C226139.7 (11)
F55—C55—C56—F567.3 (15)C211—C2—C221—C222144.3 (11)
C54—C55—C56—F56178.7 (10)C201—C2—C221—C22239.4 (16)
F55—C55—C56—C51176.3 (10)C226—C221—C222—C2233.4 (18)
C54—C55—C56—C512.3 (18)C2—C221—C222—C223177.5 (12)
C53—C54—Si5—C5983.2 (11)C221—C222—C223—C2242.7 (19)
C55—C54—Si5—C59101.2 (11)C222—C223—C224—C2250 (2)
C53—C54—Si5—C5836.6 (12)C223—C224—C225—C2261 (2)
C55—C54—Si5—C58139.0 (10)C222—C221—C226—C2251.6 (18)
C53—C54—Si5—C57155.7 (10)C2—C221—C226—C225179.2 (11)
C55—C54—Si5—C5719.9 (11)C224—C225—C226—C2210.7 (18)

Experimental details

Crystal data
Chemical formulaC19H15+·C48H60BF16Si4
Mr1307.44
Crystal system, space groupMonoclinic, P21/c
Temperature (K)173
a, b, c (Å)22.064 (2), 33.477 (3), 22.730 (2)
β (°) 93.689 (8)
V3)16754 (3)
Z8
Radiation typeMo Kα
µ (mm1)0.14
Crystal size (mm)0.28 × 0.22 × 0.03
Data collection
DiffractometerSTOE IPDS-II two-circle
diffractometer
Absorption correctionEmpirical
(MULABS; Spek, 1990; Blessing, 1995)
Tmin, Tmax0.952, 0.990
No. of measured, independent and
observed [I > 2σ(I)] reflections
142757, 30915, 3913
Rint0.182
(sin θ/λ)max1)0.606
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.079, 0.273, 0.84
No. of reflections30915
No. of parameters1585
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)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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