Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602318X/hg2043sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680602318X/hg20431asup2.hkl |
CCDC reference: 613709
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C27H14F10S2 | Z = 4 |
Mr = 592.50 | F(000) = 1192 |
Triclinic, P1 | Dx = 1.558 Mg m−3 |
Hall symbol: -P 1 | Melting point: 374 K |
a = 11.873 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.106 (5) Å | Cell parameters from 1802 reflections |
c = 16.653 (7) Å | θ = 2.2–20.3° |
α = 101.505 (8)° | µ = 0.30 mm−1 |
β = 94.504 (9)° | T = 294 K |
γ = 92.914 (8)° | Prism, colorless |
V = 2525.6 (18) Å3 | 0.24 × 0.22 × 0.12 mm |
Bruker SMART CCD area-detector diffractometer | 8867 independent reflections |
Radiation source: fine-focus sealed tube | 3277 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
φ and ω scans | θmax = 25.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→14 |
Tmin = 0.757, Tmax = 1.000 | k = −15→15 |
12920 measured reflections | l = −19→14 |
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)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.156 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0152P)2 + 5P] where P = (Fo2 + 2Fc2)/3 |
8867 reflections | (Δ/σ)max < 0.001 |
713 parameters | Δρmax = 0.75 e Å−3 |
22 restraints | Δρmin = −0.29 e Å−3 |
Experimental. 1H NMR (400 MHz, CDCl3): δ 2.00 (s, 6H, –CH3), 6.89–6.94 (m, 4H, J = 8.0 Hz, benzene-H), 7.34 (s, 2H, thiopene-H), 7.48–7.54 (dd, 2H, J = 8.4 Hz, benzene-H), 7.31–7.35 (t, 2H, J = 8.0 Hz, benzene-H); 19F NMR (376 MHz, CDCl3): δ 109.48 (2 F), 110.07 (6 F), 131.84 (2 F) |
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 | Occ. (<1) | |
S1 | 0.61525 (16) | 0.59832 (15) | 0.41980 (12) | 0.0732 (6) | |
S2 | 0.83728 (15) | 0.58654 (13) | 0.11507 (12) | 0.0615 (5) | |
S3 | 0.09021 (15) | 0.90376 (14) | 0.04565 (11) | 0.0608 (5) | |
S4 | 0.41358 (17) | 0.80106 (15) | 0.30283 (14) | 0.0801 (7) | |
F1 | 0.4578 (5) | 0.7235 (4) | 0.4973 (3) | 0.144 (2) | |
F2 | 0.0679 (4) | 0.6657 (4) | 0.4900 (4) | 0.159 (3) | |
F3 | 0.4820 (3) | 0.2245 (3) | 0.2191 (3) | 0.0921 (15) | |
F4 | 0.5911 (4) | 0.2145 (3) | 0.3259 (3) | 0.0990 (15) | |
F5 | 0.7266 (4) | 0.1103 (4) | 0.2438 (4) | 0.133 (2) | |
F6 | 0.5954 (4) | 0.0814 (4) | 0.1460 (3) | 0.132 (2) | |
F7 | 0.6936 (4) | 0.2069 (3) | 0.0704 (3) | 0.0848 (13) | |
F8 | 0.8396 (3) | 0.1944 (3) | 0.1511 (3) | 0.0855 (14) | |
F9 | 1.1472 (4) | 0.4339 (4) | 0.2066 (4) | 0.0764 (18) | 0.70 |
F9' | 1.0053 (12) | 0.6516 (14) | 0.0323 (11) | 0.140 (7) | 0.30 |
F10 | 1.3922 (3) | 0.6385 (4) | 0.0874 (3) | 0.1103 (17) | |
F11 | −0.0711 (5) | 0.7900 (4) | −0.0691 (3) | 0.137 (2) | |
F12 | −0.4503 (4) | 0.7067 (4) | −0.0543 (4) | 0.147 (2) | |
F13 | 0.1006 (4) | 1.2374 (3) | 0.2657 (3) | 0.0927 (14) | |
F14 | −0.0264 (3) | 1.1441 (3) | 0.3124 (3) | 0.0900 (14) | |
F15 | 0.0870 (3) | 1.1599 (3) | 0.4520 (3) | 0.0885 (14) | |
F16 | 0.1510 (3) | 1.3049 (3) | 0.4224 (3) | 0.0915 (14) | |
F17 | 0.3028 (3) | 1.1369 (3) | 0.4663 (3) | 0.0855 (13) | |
F18 | 0.3360 (3) | 1.2244 (3) | 0.3719 (2) | 0.0775 (12) | |
F19 | 0.6386 (12) | 1.0697 (11) | 0.4521 (10) | 0.123 (7) | 0.30 |
F19' | 0.6389 (6) | 0.7539 (5) | 0.2604 (5) | 0.119 (3) | 0.70 |
F20 | 0.9761 (4) | 0.9211 (5) | 0.3953 (4) | 0.150 (2) | |
C1 | 0.3644 (7) | 0.6586 (6) | 0.4692 (5) | 0.074 (2) | |
C2 | 0.2622 (8) | 0.6934 (7) | 0.4955 (6) | 0.100 (3) | |
H2 | 0.2586 | 0.7553 | 0.5336 | 0.120* | |
C3 | 0.1690 (8) | 0.6322 (8) | 0.4625 (6) | 0.098 (3) | |
C4 | 0.1686 (8) | 0.5444 (7) | 0.4073 (6) | 0.105 (3) | |
H4 | 0.1011 | 0.5058 | 0.3862 | 0.126* | |
C5 | 0.2746 (6) | 0.5100 (6) | 0.3808 (5) | 0.080 (2) | |
H5 | 0.2760 | 0.4476 | 0.3428 | 0.097* | |
C6 | 0.3776 (6) | 0.5694 (5) | 0.4116 (4) | 0.0568 (19) | |
C7 | 0.4853 (5) | 0.5335 (5) | 0.3831 (4) | 0.0511 (18) | |
C8 | 0.4999 (5) | 0.4469 (5) | 0.3251 (4) | 0.0531 (18) | |
H8 | 0.4399 | 0.4014 | 0.2982 | 0.064* | |
C9 | 0.6147 (6) | 0.4318 (5) | 0.3092 (4) | 0.0499 (17) | |
C10 | 0.6872 (6) | 0.5088 (5) | 0.3571 (4) | 0.0594 (19) | |
C11 | 0.8151 (6) | 0.5202 (6) | 0.3631 (4) | 0.089 (3) | |
H11A | 0.8442 | 0.4524 | 0.3502 | 0.133* | |
H11B | 0.8434 | 0.5543 | 0.4180 | 0.133* | |
H11C | 0.8389 | 0.5612 | 0.3250 | 0.133* | |
C12 | 0.6481 (5) | 0.3405 (5) | 0.2506 (4) | 0.0462 (17) | |
C13 | 0.5924 (6) | 0.2350 (5) | 0.2501 (5) | 0.0582 (19) | |
C14 | 0.6587 (7) | 0.1567 (6) | 0.1946 (5) | 0.068 (2) | |
C15 | 0.7321 (6) | 0.2236 (5) | 0.1516 (5) | 0.0539 (18) | |
C16 | 0.7225 (5) | 0.3350 (5) | 0.1932 (4) | 0.0456 (17) | |
C17 | 0.7863 (5) | 0.4202 (5) | 0.1669 (4) | 0.0452 (17) | |
C18 | 0.7368 (5) | 0.5026 (5) | 0.1418 (4) | 0.0519 (18) | |
C19 | 0.6137 (5) | 0.5240 (5) | 0.1338 (5) | 0.076 (2) | |
H19A | 0.5682 | 0.4595 | 0.1252 | 0.115* | |
H19B | 0.5988 | 0.5570 | 0.0878 | 0.115* | |
H19C | 0.5956 | 0.5693 | 0.1832 | 0.115* | |
C20 | 0.9067 (5) | 0.4249 (5) | 0.1624 (4) | 0.0486 (17) | |
H20 | 0.9525 | 0.3743 | 0.1762 | 0.058* | |
C21 | 0.9477 (5) | 0.5110 (5) | 0.1360 (4) | 0.0493 (17) | |
C22 | 1.0638 (5) | 0.5445 (5) | 0.1234 (4) | 0.0462 (17) | |
C23 | 1.1572 (6) | 0.5046 (5) | 0.1588 (4) | 0.063 (2) | |
H23A | 1.1442 | 0.4531 | 0.1914 | 0.075* | 0.30 |
C24 | 1.2706 (7) | 0.5362 (6) | 0.1495 (5) | 0.080 (2) | |
H24 | 1.3319 | 0.5110 | 0.1759 | 0.096* | |
C25 | 1.2847 (6) | 0.6058 (6) | 0.0995 (5) | 0.070 (2) | |
C26 | 1.1982 (6) | 0.6474 (5) | 0.0615 (4) | 0.065 (2) | |
H26 | 1.2114 | 0.6953 | 0.0284 | 0.078* | |
C27 | 1.0899 (6) | 0.6153 (5) | 0.0744 (4) | 0.0539 (19) | |
H27A | 1.0279 | 0.6438 | 0.0477 | 0.065* | 0.70 |
C28 | −0.1604 (7) | 0.8012 (7) | −0.0234 (6) | 0.076 (2) | |
C29 | −0.2620 (9) | 0.7494 (6) | −0.0636 (6) | 0.089 (3) | |
H29 | −0.2681 | 0.7124 | −0.1178 | 0.107* | |
C30 | −0.3502 (8) | 0.7581 (7) | −0.0164 (8) | 0.092 (3) | |
C31 | −0.3430 (8) | 0.8137 (7) | 0.0613 (6) | 0.098 (3) | |
H31 | −0.4075 | 0.8181 | 0.0897 | 0.117* | |
C32 | −0.2407 (6) | 0.8654 (6) | 0.1006 (6) | 0.078 (3) | |
H32 | −0.2368 | 0.9034 | 0.1544 | 0.093* | |
C33 | −0.1432 (6) | 0.8577 (5) | 0.0555 (5) | 0.0565 (19) | |
C34 | −0.0334 (5) | 0.9080 (5) | 0.0946 (4) | 0.0496 (17) | |
C35 | −0.0127 (5) | 0.9629 (5) | 0.1727 (4) | 0.0516 (18) | |
H35 | −0.0687 | 0.9750 | 0.2088 | 0.062* | |
C36 | 0.1050 (6) | 1.0012 (5) | 0.1951 (4) | 0.0501 (17) | |
C37 | 0.1690 (6) | 0.9730 (5) | 0.1311 (4) | 0.0565 (19) | |
C38 | 0.2946 (5) | 0.9975 (5) | 0.1268 (4) | 0.072 (2) | |
H38A | 0.3188 | 1.0619 | 0.1642 | 0.108* | |
H38B | 0.3078 | 1.0038 | 0.0718 | 0.108* | |
H38C | 0.3365 | 0.9422 | 0.1415 | 0.108* | |
C39 | 0.1463 (5) | 1.0649 (5) | 0.2755 (4) | 0.0491 (17) | |
C40 | 0.0872 (6) | 1.1624 (6) | 0.3105 (5) | 0.0596 (19) | |
C41 | 0.1444 (6) | 1.2006 (6) | 0.3972 (5) | 0.063 (2) | |
C42 | 0.2605 (6) | 1.1536 (5) | 0.3929 (4) | 0.0562 (19) | |
C43 | 0.2393 (5) | 1.0569 (5) | 0.3259 (4) | 0.0499 (17) | |
C44 | 0.3199 (6) | 0.9744 (5) | 0.3207 (4) | 0.0518 (18) | |
C45 | 0.2939 (6) | 0.8685 (5) | 0.3005 (4) | 0.060 (2) | |
C46 | 0.1797 (6) | 0.8102 (5) | 0.2821 (5) | 0.081 (2) | |
H46A | 0.1238 | 0.8533 | 0.3071 | 0.121* | |
H46B | 0.1812 | 0.7476 | 0.3038 | 0.121* | |
H46C | 0.1611 | 0.7923 | 0.2236 | 0.121* | |
C47 | 0.4394 (6) | 0.9983 (5) | 0.3394 (4) | 0.059 (2) | |
H47 | 0.4713 | 1.0664 | 0.3555 | 0.071* | |
C48 | 0.5026 (6) | 0.9137 (5) | 0.3318 (4) | 0.063 (2) | |
C49 | 0.6298 (3) | 0.9142 (5) | 0.3493 (3) | 0.064 (2) | |
C50 | 0.6873 (5) | 0.9977 (4) | 0.4045 (3) | 0.084 (3) | |
H50A | 0.6463 | 1.0539 | 0.4317 | 0.101* | 0.70 |
C51 | 0.8042 (5) | 1.0000 (5) | 0.4203 (3) | 0.104 (3) | |
H51 | 0.8427 | 1.0559 | 0.4572 | 0.125* | |
C52 | 0.8637 (3) | 0.9188 (6) | 0.3809 (4) | 0.112 (4) | |
C53 | 0.8062 (6) | 0.8353 (5) | 0.3258 (4) | 0.104 (3) | |
H53 | 0.8460 | 0.7809 | 0.2994 | 0.125* | |
C54 | 0.6893 (6) | 0.8330 (4) | 0.3100 (3) | 0.087 (3) | |
H54A | 0.6496 | 0.7753 | 0.2719 | 0.105* | 0.30 |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0689 (14) | 0.0722 (14) | 0.0683 (14) | −0.0090 (11) | 0.0111 (11) | −0.0080 (11) |
S2 | 0.0500 (11) | 0.0514 (11) | 0.0896 (15) | 0.0053 (9) | 0.0097 (11) | 0.0282 (11) |
S3 | 0.0609 (12) | 0.0640 (12) | 0.0585 (13) | 0.0127 (10) | 0.0091 (10) | 0.0117 (10) |
S4 | 0.0737 (14) | 0.0542 (13) | 0.1167 (19) | 0.0099 (11) | 0.0055 (13) | 0.0277 (13) |
F1 | 0.119 (5) | 0.138 (5) | 0.149 (5) | 0.012 (4) | 0.022 (4) | −0.037 (4) |
F2 | 0.084 (4) | 0.155 (5) | 0.218 (7) | 0.039 (3) | 0.054 (4) | −0.030 (5) |
F3 | 0.050 (3) | 0.077 (3) | 0.136 (4) | −0.015 (2) | 0.014 (3) | −0.007 (3) |
F4 | 0.149 (4) | 0.079 (3) | 0.071 (3) | −0.030 (3) | 0.032 (3) | 0.021 (3) |
F5 | 0.127 (4) | 0.142 (5) | 0.178 (6) | 0.063 (4) | 0.066 (4) | 0.110 (4) |
F6 | 0.134 (4) | 0.083 (4) | 0.156 (5) | −0.056 (3) | 0.081 (4) | −0.043 (3) |
F7 | 0.116 (4) | 0.071 (3) | 0.065 (3) | −0.004 (2) | 0.013 (3) | 0.009 (2) |
F8 | 0.060 (3) | 0.065 (3) | 0.136 (4) | 0.013 (2) | 0.029 (3) | 0.021 (3) |
F9 | 0.051 (3) | 0.095 (4) | 0.104 (5) | −0.002 (3) | 0.002 (3) | 0.075 (4) |
F9' | 0.115 (15) | 0.153 (17) | 0.160 (19) | −0.023 (13) | 0.033 (14) | 0.053 (14) |
F10 | 0.050 (3) | 0.134 (4) | 0.167 (5) | 0.005 (3) | 0.035 (3) | 0.068 (4) |
F11 | 0.126 (5) | 0.166 (5) | 0.095 (4) | 0.000 (4) | −0.006 (4) | −0.020 (4) |
F12 | 0.101 (4) | 0.143 (5) | 0.181 (6) | −0.046 (4) | −0.049 (4) | 0.036 (4) |
F13 | 0.132 (4) | 0.069 (3) | 0.086 (3) | 0.033 (3) | 0.013 (3) | 0.029 (3) |
F14 | 0.054 (3) | 0.104 (3) | 0.099 (4) | 0.016 (2) | 0.001 (2) | −0.010 (3) |
F15 | 0.076 (3) | 0.119 (4) | 0.072 (3) | −0.002 (3) | 0.023 (3) | 0.018 (3) |
F16 | 0.084 (3) | 0.064 (3) | 0.113 (4) | 0.009 (2) | 0.002 (3) | −0.013 (3) |
F17 | 0.087 (3) | 0.106 (4) | 0.060 (3) | 0.007 (3) | −0.006 (3) | 0.013 (3) |
F18 | 0.067 (3) | 0.062 (3) | 0.099 (3) | −0.014 (2) | 0.019 (2) | 0.005 (2) |
F19 | 0.075 (11) | 0.095 (13) | 0.179 (19) | 0.013 (9) | −0.022 (11) | −0.009 (12) |
F19' | 0.097 (5) | 0.110 (6) | 0.134 (7) | 0.019 (4) | 0.005 (5) | −0.013 (5) |
F20 | 0.054 (3) | 0.236 (7) | 0.186 (6) | 0.022 (4) | 0.023 (3) | 0.097 (5) |
C1 | 0.056 (6) | 0.076 (6) | 0.079 (6) | −0.021 (5) | 0.010 (5) | −0.006 (5) |
C2 | 0.086 (7) | 0.086 (7) | 0.119 (8) | 0.016 (6) | 0.036 (7) | −0.011 (6) |
C3 | 0.062 (6) | 0.103 (8) | 0.127 (9) | 0.020 (6) | 0.034 (6) | 0.010 (7) |
C4 | 0.104 (8) | 0.075 (7) | 0.121 (8) | 0.012 (6) | 0.020 (6) | −0.020 (6) |
C5 | 0.046 (5) | 0.078 (6) | 0.117 (7) | 0.012 (5) | 0.022 (5) | 0.011 (5) |
C6 | 0.070 (6) | 0.051 (5) | 0.052 (5) | 0.011 (4) | 0.018 (4) | 0.012 (4) |
C7 | 0.051 (4) | 0.058 (5) | 0.043 (4) | −0.002 (4) | 0.009 (4) | 0.005 (4) |
C8 | 0.049 (5) | 0.058 (5) | 0.050 (5) | −0.007 (4) | 0.012 (4) | 0.005 (4) |
C9 | 0.054 (5) | 0.049 (4) | 0.044 (4) | −0.007 (4) | 0.010 (4) | 0.005 (4) |
C10 | 0.055 (5) | 0.068 (5) | 0.054 (5) | 0.001 (4) | 0.018 (4) | 0.006 (4) |
C11 | 0.056 (5) | 0.117 (7) | 0.076 (6) | −0.013 (5) | 0.006 (4) | −0.017 (5) |
C12 | 0.044 (4) | 0.047 (4) | 0.047 (4) | −0.003 (3) | 0.008 (4) | 0.011 (4) |
C13 | 0.058 (5) | 0.063 (5) | 0.053 (5) | −0.005 (4) | 0.012 (4) | 0.011 (4) |
C14 | 0.072 (6) | 0.053 (5) | 0.088 (6) | 0.008 (4) | 0.021 (5) | 0.029 (5) |
C15 | 0.046 (5) | 0.060 (5) | 0.061 (5) | 0.009 (4) | 0.016 (4) | 0.020 (4) |
C16 | 0.040 (4) | 0.040 (4) | 0.058 (5) | 0.003 (3) | 0.014 (4) | 0.011 (4) |
C17 | 0.041 (4) | 0.045 (4) | 0.053 (5) | −0.001 (3) | 0.015 (3) | 0.015 (3) |
C18 | 0.044 (4) | 0.049 (4) | 0.064 (5) | 0.003 (3) | 0.008 (4) | 0.015 (4) |
C19 | 0.049 (5) | 0.073 (5) | 0.112 (7) | 0.009 (4) | 0.009 (5) | 0.027 (5) |
C20 | 0.045 (4) | 0.051 (4) | 0.056 (5) | 0.007 (3) | 0.012 (4) | 0.022 (4) |
C21 | 0.050 (4) | 0.046 (4) | 0.054 (5) | 0.008 (3) | 0.011 (4) | 0.013 (4) |
C22 | 0.039 (4) | 0.046 (4) | 0.056 (5) | −0.002 (3) | 0.012 (4) | 0.015 (4) |
C23 | 0.051 (5) | 0.066 (5) | 0.074 (6) | 0.002 (4) | 0.003 (4) | 0.024 (4) |
C24 | 0.068 (6) | 0.081 (6) | 0.104 (7) | 0.006 (5) | 0.016 (5) | 0.045 (5) |
C25 | 0.032 (4) | 0.078 (6) | 0.105 (7) | 0.002 (4) | 0.022 (4) | 0.020 (5) |
C26 | 0.053 (5) | 0.065 (5) | 0.087 (6) | 0.000 (4) | 0.028 (5) | 0.031 (4) |
C27 | 0.044 (5) | 0.059 (5) | 0.064 (5) | 0.005 (4) | 0.007 (4) | 0.024 (4) |
C28 | 0.063 (6) | 0.084 (6) | 0.084 (7) | 0.021 (5) | 0.015 (6) | 0.014 (6) |
C29 | 0.088 (7) | 0.074 (6) | 0.088 (7) | −0.006 (5) | −0.023 (6) | −0.008 (5) |
C30 | 0.064 (7) | 0.082 (7) | 0.129 (10) | −0.015 (6) | −0.018 (7) | 0.034 (7) |
C31 | 0.104 (9) | 0.102 (8) | 0.091 (8) | 0.014 (6) | 0.014 (7) | 0.027 (6) |
C32 | 0.025 (4) | 0.075 (6) | 0.131 (8) | −0.008 (4) | −0.010 (5) | 0.025 (5) |
C33 | 0.070 (6) | 0.040 (4) | 0.055 (5) | 0.003 (4) | −0.011 (4) | 0.004 (4) |
C34 | 0.049 (4) | 0.046 (4) | 0.053 (5) | 0.011 (3) | 0.000 (4) | 0.009 (4) |
C35 | 0.048 (5) | 0.056 (5) | 0.052 (5) | 0.005 (4) | 0.010 (4) | 0.012 (4) |
C36 | 0.055 (5) | 0.044 (4) | 0.050 (5) | 0.005 (4) | 0.007 (4) | 0.007 (4) |
C37 | 0.058 (5) | 0.058 (5) | 0.055 (5) | 0.006 (4) | 0.008 (4) | 0.016 (4) |
C38 | 0.050 (5) | 0.089 (6) | 0.079 (6) | 0.001 (4) | 0.012 (4) | 0.022 (5) |
C39 | 0.042 (4) | 0.050 (4) | 0.055 (5) | 0.005 (3) | 0.007 (4) | 0.012 (4) |
C40 | 0.049 (5) | 0.070 (5) | 0.060 (5) | 0.007 (4) | 0.003 (4) | 0.013 (4) |
C41 | 0.057 (5) | 0.062 (5) | 0.072 (6) | 0.001 (4) | 0.014 (5) | 0.013 (5) |
C42 | 0.053 (5) | 0.065 (5) | 0.051 (5) | −0.008 (4) | 0.001 (4) | 0.016 (4) |
C43 | 0.047 (4) | 0.045 (4) | 0.058 (5) | −0.006 (3) | 0.005 (4) | 0.014 (4) |
C44 | 0.050 (5) | 0.047 (4) | 0.061 (5) | −0.002 (4) | 0.007 (4) | 0.018 (4) |
C45 | 0.058 (5) | 0.052 (5) | 0.073 (5) | −0.003 (4) | 0.000 (4) | 0.021 (4) |
C46 | 0.075 (6) | 0.055 (5) | 0.110 (7) | −0.008 (4) | −0.001 (5) | 0.020 (5) |
C47 | 0.065 (5) | 0.047 (5) | 0.071 (5) | 0.000 (4) | 0.005 (4) | 0.027 (4) |
C48 | 0.063 (5) | 0.062 (5) | 0.071 (5) | −0.001 (4) | 0.004 (4) | 0.031 (4) |
C49 | 0.065 (5) | 0.067 (5) | 0.073 (5) | 0.016 (4) | 0.012 (4) | 0.037 (4) |
C50 | 0.063 (5) | 0.094 (6) | 0.099 (6) | −0.008 (5) | −0.012 (5) | 0.043 (5) |
C51 | 0.061 (6) | 0.130 (8) | 0.141 (9) | 0.005 (6) | 0.012 (6) | 0.075 (7) |
C52 | 0.047 (6) | 0.191 (12) | 0.128 (10) | 0.018 (7) | 0.017 (6) | 0.098 (9) |
C53 | 0.062 (7) | 0.153 (10) | 0.114 (9) | 0.019 (6) | 0.018 (6) | 0.060 (7) |
C54 | 0.085 (6) | 0.094 (6) | 0.089 (6) | 0.010 (5) | 0.009 (5) | 0.031 (5) |
S1—C10 | 1.717 (7) | C19—H19B | 0.9600 |
S1—C7 | 1.729 (6) | C19—H19C | 0.9600 |
S2—C18 | 1.725 (6) | C20—C21 | 1.372 (7) |
S2—C21 | 1.737 (6) | C20—H20 | 0.9300 |
S3—C37 | 1.707 (7) | C21—C22 | 1.469 (8) |
S3—C34 | 1.732 (6) | C22—C23 | 1.389 (8) |
S4—C45 | 1.713 (7) | C22—C27 | 1.391 (8) |
S4—C48 | 1.734 (7) | C23—C24 | 1.419 (9) |
F1—C1 | 1.355 (8) | C23—H23A | 0.9600 |
F2—C3 | 1.378 (9) | C24—C25 | 1.365 (9) |
F3—C13 | 1.360 (7) | C24—H24 | 0.9300 |
F4—C13 | 1.343 (7) | C25—C26 | 1.358 (9) |
F5—C14 | 1.355 (8) | C26—C27 | 1.378 (8) |
F6—C14 | 1.305 (8) | C26—H26 | 0.9300 |
F7—C15 | 1.365 (7) | C27—H27A | 0.9600 |
F8—C15 | 1.351 (7) | C28—C33 | 1.369 (9) |
F9—C23 | 1.343 (6) | C28—C29 | 1.405 (10) |
F9'—C27 | 1.340 (9) | C29—C30 | 1.355 (11) |
F10—C25 | 1.369 (7) | C29—H29 | 0.9300 |
F11—C28 | 1.349 (8) | C30—C31 | 1.346 (11) |
F12—C30 | 1.377 (9) | C31—C32 | 1.406 (10) |
F13—C40 | 1.359 (7) | C31—H31 | 0.9300 |
F14—C40 | 1.362 (7) | C32—C33 | 1.425 (9) |
F15—C41 | 1.354 (7) | C32—H32 | 0.9300 |
F16—C41 | 1.344 (7) | C33—C34 | 1.472 (9) |
F17—C42 | 1.347 (7) | C34—C35 | 1.352 (8) |
F18—C42 | 1.371 (7) | C35—C36 | 1.454 (8) |
F19—C50 | 1.297 (9) | C35—H35 | 0.9300 |
F19'—C54 | 1.277 (6) | C36—C37 | 1.359 (8) |
F20—C52 | 1.335 (6) | C36—C39 | 1.462 (8) |
C1—C6 | 1.381 (9) | C37—C38 | 1.520 (8) |
C1—C2 | 1.390 (10) | C38—H38A | 0.9600 |
C2—C3 | 1.345 (11) | C38—H38B | 0.9600 |
C2—H2 | 0.9300 | C38—H38C | 0.9600 |
C3—C4 | 1.322 (10) | C39—C43 | 1.355 (8) |
C4—C5 | 1.431 (10) | C39—C40 | 1.524 (8) |
C4—H4 | 0.9300 | C40—C41 | 1.523 (9) |
C5—C6 | 1.418 (9) | C41—C42 | 1.540 (9) |
C5—H5 | 0.9300 | C42—C43 | 1.508 (8) |
C6—C7 | 1.466 (8) | C43—C44 | 1.474 (8) |
C7—C8 | 1.363 (8) | C44—C45 | 1.374 (8) |
C8—C9 | 1.425 (8) | C44—C47 | 1.434 (8) |
C8—H8 | 0.9300 | C45—C46 | 1.501 (8) |
C9—C10 | 1.370 (8) | C46—H46A | 0.9600 |
C9—C12 | 1.478 (8) | C46—H46B | 0.9600 |
C10—C11 | 1.512 (8) | C46—H46C | 0.9600 |
C11—H11A | 0.9600 | C47—C48 | 1.360 (8) |
C11—H11B | 0.9600 | C47—H47 | 0.9300 |
C11—H11C | 0.9600 | C48—C49 | 1.516 (8) |
C12—C16 | 1.345 (8) | C49—C50 | 1.3900 |
C12—C13 | 1.500 (8) | C49—C54 | 1.3900 |
C13—C14 | 1.532 (9) | C50—C51 | 1.3900 |
C14—C15 | 1.520 (9) | C50—H50A | 0.9600 |
C15—C16 | 1.501 (8) | C51—C52 | 1.3900 |
C16—C17 | 1.474 (8) | C51—H51 | 0.9300 |
C17—C18 | 1.376 (8) | C52—C53 | 1.3900 |
C17—C20 | 1.436 (8) | C53—C54 | 1.3900 |
C18—C19 | 1.503 (8) | C53—H53 | 0.9300 |
C19—H19A | 0.9600 | C54—H54A | 0.9600 |
C10—S1—C7 | 92.8 (3) | C26—C27—H27A | 117.8 |
C18—S2—C21 | 93.0 (3) | C22—C27—H27A | 117.5 |
C37—S3—C34 | 93.0 (3) | F11—C28—C33 | 118.4 (8) |
C45—S4—C48 | 93.3 (3) | F11—C28—C29 | 114.3 (9) |
F1—C1—C6 | 117.3 (8) | C33—C28—C29 | 127.3 (8) |
F1—C1—C2 | 116.3 (8) | C30—C29—C28 | 113.9 (9) |
C6—C1—C2 | 126.0 (7) | C30—C29—H29 | 123.0 |
C3—C2—C1 | 115.9 (8) | C28—C29—H29 | 123.0 |
C3—C2—H2 | 122.0 | C31—C30—C29 | 123.5 (9) |
C1—C2—H2 | 122.0 | C31—C30—F12 | 121.6 (11) |
C4—C3—C2 | 124.8 (9) | C29—C30—F12 | 114.8 (10) |
C4—C3—F2 | 119.3 (10) | C30—C31—C32 | 121.8 (9) |
C2—C3—F2 | 115.9 (9) | C30—C31—H31 | 119.1 |
C3—C4—C5 | 118.4 (9) | C32—C31—H31 | 119.1 |
C3—C4—H4 | 120.8 | C31—C32—C33 | 117.9 (8) |
C5—C4—H4 | 120.8 | C31—C32—H32 | 121.0 |
C6—C5—C4 | 121.0 (8) | C33—C32—H32 | 121.0 |
C6—C5—H5 | 119.5 | C28—C33—C32 | 115.5 (7) |
C4—C5—H5 | 119.5 | C28—C33—C34 | 124.5 (8) |
C1—C6—C5 | 113.8 (7) | C32—C33—C34 | 120.1 (7) |
C1—C6—C7 | 126.0 (7) | C35—C34—C33 | 126.2 (6) |
C5—C6—C7 | 120.3 (7) | C35—C34—S3 | 109.8 (5) |
C8—C7—C6 | 126.8 (6) | C33—C34—S3 | 123.9 (6) |
C8—C7—S1 | 109.7 (5) | C34—C35—C36 | 114.0 (6) |
C6—C7—S1 | 123.5 (5) | C34—C35—H35 | 123.0 |
C7—C8—C9 | 114.5 (6) | C36—C35—H35 | 123.0 |
C7—C8—H8 | 122.7 | C37—C36—C35 | 111.2 (6) |
C9—C8—H8 | 122.7 | C37—C36—C39 | 125.2 (6) |
C10—C9—C8 | 111.5 (6) | C35—C36—C39 | 123.5 (6) |
C10—C9—C12 | 125.8 (6) | C36—C37—C38 | 129.0 (6) |
C8—C9—C12 | 122.6 (6) | C36—C37—S3 | 112.0 (5) |
C9—C10—C11 | 129.1 (6) | C38—C37—S3 | 119.0 (5) |
C9—C10—S1 | 111.5 (5) | C37—C38—H38A | 109.5 |
C11—C10—S1 | 119.4 (5) | C37—C38—H38B | 109.5 |
C10—C11—H11A | 109.5 | H38A—C38—H38B | 109.5 |
C10—C11—H11B | 109.5 | C37—C38—H38C | 109.5 |
H11A—C11—H11B | 109.5 | H38A—C38—H38C | 109.5 |
C10—C11—H11C | 109.5 | H38B—C38—H38C | 109.5 |
H11A—C11—H11C | 109.5 | C43—C39—C36 | 130.0 (6) |
H11B—C11—H11C | 109.5 | C43—C39—C40 | 109.8 (6) |
C16—C12—C9 | 130.0 (6) | C36—C39—C40 | 120.0 (6) |
C16—C12—C13 | 111.2 (6) | F13—C40—F14 | 106.5 (6) |
C9—C12—C13 | 118.7 (6) | F13—C40—C41 | 109.8 (6) |
F4—C13—F3 | 105.1 (6) | F14—C40—C41 | 110.6 (6) |
F4—C13—C12 | 112.6 (6) | F13—C40—C39 | 111.5 (6) |
F3—C13—C12 | 113.0 (6) | F14—C40—C39 | 113.3 (6) |
F4—C13—C14 | 111.8 (6) | C41—C40—C39 | 105.1 (6) |
F3—C13—C14 | 108.7 (6) | F16—C41—F15 | 107.2 (6) |
C12—C13—C14 | 105.7 (6) | F16—C41—C40 | 113.9 (6) |
F6—C14—F5 | 106.0 (6) | F15—C41—C40 | 110.2 (6) |
F6—C14—C15 | 115.4 (7) | F16—C41—C42 | 113.7 (6) |
F5—C14—C15 | 108.8 (6) | F15—C41—C42 | 108.4 (6) |
F6—C14—C13 | 114.1 (7) | C40—C41—C42 | 103.3 (6) |
F5—C14—C13 | 107.7 (7) | F17—C42—F18 | 106.0 (5) |
C15—C14—C13 | 104.5 (6) | F17—C42—C43 | 115.0 (6) |
F8—C15—F7 | 104.2 (5) | F18—C42—C43 | 111.3 (6) |
F8—C15—C16 | 113.9 (6) | F17—C42—C41 | 112.3 (6) |
F7—C15—C16 | 111.0 (5) | F18—C42—C41 | 108.3 (6) |
F8—C15—C14 | 111.9 (6) | C43—C42—C41 | 103.9 (6) |
F7—C15—C14 | 109.1 (6) | C39—C43—C44 | 130.1 (6) |
C16—C15—C14 | 106.8 (6) | C39—C43—C42 | 110.4 (6) |
C12—C16—C17 | 129.2 (6) | C44—C43—C42 | 119.4 (6) |
C12—C16—C15 | 110.4 (5) | C45—C44—C47 | 111.4 (6) |
C17—C16—C15 | 120.4 (5) | C45—C44—C43 | 126.8 (6) |
C18—C17—C20 | 112.4 (5) | C47—C44—C43 | 121.8 (6) |
C18—C17—C16 | 123.8 (6) | C44—C45—C46 | 128.9 (6) |
C20—C17—C16 | 123.8 (6) | C44—C45—S4 | 111.2 (5) |
C17—C18—C19 | 129.1 (6) | C46—C45—S4 | 119.8 (5) |
C17—C18—S2 | 110.9 (5) | C45—C46—H46A | 109.5 |
C19—C18—S2 | 120.0 (5) | C45—C46—H46B | 109.5 |
C18—C19—H19A | 109.5 | H46A—C46—H46B | 109.5 |
C18—C19—H19B | 109.5 | C45—C46—H46C | 109.5 |
H19A—C19—H19B | 109.5 | H46A—C46—H46C | 109.5 |
C18—C19—H19C | 109.5 | H46B—C46—H46C | 109.5 |
H19A—C19—H19C | 109.5 | C48—C47—C44 | 114.8 (6) |
H19B—C19—H19C | 109.5 | C48—C47—H47 | 122.6 |
C21—C20—C17 | 113.6 (6) | C44—C47—H47 | 122.6 |
C21—C20—H20 | 123.2 | C47—C48—C49 | 126.8 (6) |
C17—C20—H20 | 123.2 | C47—C48—S4 | 109.2 (5) |
C20—C21—C22 | 130.6 (6) | C49—C48—S4 | 123.9 (5) |
C20—C21—S2 | 110.1 (5) | C50—C49—C54 | 120.0 |
C22—C21—S2 | 119.4 (5) | C50—C49—C48 | 119.4 (5) |
C23—C22—C27 | 114.6 (6) | C54—C49—C48 | 120.6 (5) |
C23—C22—C21 | 121.5 (6) | F19—C50—C49 | 124.4 (9) |
C27—C22—C21 | 123.8 (6) | F19—C50—C51 | 115.0 (9) |
F9—C23—C22 | 122.4 (6) | C49—C50—C51 | 120.0 |
F9—C23—C24 | 114.2 (6) | C49—C50—H50A | 120.0 |
C22—C23—C24 | 123.3 (6) | C51—C50—H50A | 120.0 |
C22—C23—H23A | 118.3 | C50—C51—C52 | 120.0 |
C24—C23—H23A | 118.4 | C50—C51—H51 | 120.0 |
C25—C24—C23 | 116.2 (7) | C52—C51—H51 | 120.0 |
C25—C24—H24 | 121.9 | F20—C52—C53 | 119.7 (6) |
C23—C24—H24 | 121.9 | F20—C52—C51 | 120.2 (6) |
C26—C25—C24 | 124.2 (7) | C53—C52—C51 | 120.0 |
C26—C25—F10 | 116.9 (7) | C52—C53—C54 | 120.0 |
C24—C25—F10 | 118.9 (7) | C52—C53—H53 | 120.0 |
C25—C26—C27 | 116.9 (7) | C54—C53—H53 | 120.0 |
C25—C26—H26 | 121.6 | F19'—C54—C53 | 118.3 (6) |
C27—C26—H26 | 121.6 | F19'—C54—C49 | 121.6 (6) |
F9'—C27—C26 | 116.2 (10) | C53—C54—C49 | 120.0 |
F9'—C27—C22 | 118.9 (10) | C53—C54—H54A | 120.0 |
C26—C27—C22 | 124.7 (7) | C49—C54—H54A | 120.0 |
F1—C1—C2—C3 | 175.1 (8) | F11—C28—C29—C30 | 177.9 (7) |
C6—C1—C2—C3 | 1.7 (14) | C33—C28—C29—C30 | −0.3 (13) |
C1—C2—C3—C4 | −1.0 (16) | C28—C29—C30—C31 | 1.8 (14) |
C1—C2—C3—F2 | 178.6 (7) | C28—C29—C30—F12 | −179.2 (7) |
C2—C3—C4—C5 | 0.8 (16) | C29—C30—C31—C32 | −1.8 (15) |
F2—C3—C4—C5 | −178.8 (8) | F12—C30—C31—C32 | 179.2 (7) |
C3—C4—C5—C6 | −1.2 (13) | C30—C31—C32—C33 | 0.2 (12) |
F1—C1—C6—C5 | −175.5 (7) | F11—C28—C33—C32 | −179.2 (7) |
C2—C1—C6—C5 | −2.1 (12) | C29—C28—C33—C32 | −1.2 (12) |
F1—C1—C6—C7 | 5.8 (12) | F11—C28—C33—C34 | 0.3 (11) |
C2—C1—C6—C7 | 179.1 (8) | C29—C28—C33—C34 | 178.4 (7) |
C4—C5—C6—C1 | 1.8 (11) | C31—C32—C33—C28 | 1.2 (10) |
C4—C5—C6—C7 | −179.4 (7) | C31—C32—C33—C34 | −178.4 (6) |
C1—C6—C7—C8 | −178.6 (7) | C28—C33—C34—C35 | −178.9 (7) |
C5—C6—C7—C8 | 2.7 (11) | C32—C33—C34—C35 | 0.7 (10) |
C1—C6—C7—S1 | 1.0 (10) | C28—C33—C34—S3 | 0.5 (10) |
C5—C6—C7—S1 | −177.6 (6) | C32—C33—C34—S3 | −179.9 (5) |
C10—S1—C7—C8 | 0.0 (5) | C37—S3—C34—C35 | 1.3 (5) |
C10—S1—C7—C6 | −179.7 (6) | C37—S3—C34—C33 | −178.2 (5) |
C6—C7—C8—C9 | 179.4 (6) | C33—C34—C35—C36 | 178.4 (6) |
S1—C7—C8—C9 | −0.3 (7) | S3—C34—C35—C36 | −1.1 (7) |
C7—C8—C9—C10 | 0.4 (8) | C34—C35—C36—C37 | 0.2 (8) |
C7—C8—C9—C12 | 177.8 (6) | C34—C35—C36—C39 | 178.1 (6) |
C8—C9—C10—C11 | 176.7 (7) | C35—C36—C37—C38 | 178.9 (6) |
C12—C9—C10—C11 | −0.6 (12) | C39—C36—C37—C38 | 1.1 (11) |
C8—C9—C10—S1 | −0.4 (7) | C35—C36—C37—S3 | 0.8 (7) |
C12—C9—C10—S1 | −177.6 (5) | C39—C36—C37—S3 | −177.1 (5) |
C7—S1—C10—C9 | 0.2 (6) | C34—S3—C37—C36 | −1.2 (5) |
C7—S1—C10—C11 | −177.2 (6) | C34—S3—C37—C38 | −179.6 (5) |
C10—C9—C12—C16 | −46.3 (11) | C37—C36—C39—C43 | −47.9 (11) |
C8—C9—C12—C16 | 136.7 (7) | C35—C36—C39—C43 | 134.5 (7) |
C10—C9—C12—C13 | 135.1 (7) | C37—C36—C39—C40 | 126.5 (7) |
C8—C9—C12—C13 | −41.9 (9) | C35—C36—C39—C40 | −51.2 (9) |
C16—C12—C13—F4 | 132.9 (6) | C43—C39—C40—F13 | 108.3 (7) |
C9—C12—C13—F4 | −48.2 (8) | C36—C39—C40—F13 | −67.1 (8) |
C16—C12—C13—F3 | −108.2 (7) | C43—C39—C40—F14 | −131.5 (6) |
C9—C12—C13—F3 | 70.7 (8) | C36—C39—C40—F14 | 53.0 (8) |
C16—C12—C13—C14 | 10.6 (8) | C43—C39—C40—C41 | −10.6 (7) |
C9—C12—C13—C14 | −170.6 (6) | C36—C39—C40—C41 | 173.9 (6) |
F4—C13—C14—F6 | 98.1 (8) | F13—C40—C41—F16 | 27.0 (8) |
F3—C13—C14—F6 | −17.5 (9) | F14—C40—C41—F16 | −90.3 (7) |
C12—C13—C14—F6 | −139.0 (6) | C39—C40—C41—F16 | 147.0 (6) |
F4—C13—C14—F5 | −19.3 (9) | F13—C40—C41—F15 | 147.5 (6) |
F3—C13—C14—F5 | −134.9 (6) | F14—C40—C41—F15 | 30.2 (8) |
C12—C13—C14—F5 | 103.6 (7) | C39—C40—C41—F15 | −92.4 (7) |
F4—C13—C14—C15 | −134.9 (6) | F13—C40—C41—C42 | −96.9 (6) |
F3—C13—C14—C15 | 109.5 (7) | F14—C40—C41—C42 | 145.9 (6) |
C12—C13—C14—C15 | −12.1 (8) | C39—C40—C41—C42 | 23.2 (7) |
F6—C14—C15—F8 | −98.8 (8) | F16—C41—C42—F17 | 84.1 (8) |
F5—C14—C15—F8 | 20.2 (9) | F15—C41—C42—F17 | −35.0 (8) |
C13—C14—C15—F8 | 135.0 (6) | C40—C41—C42—F17 | −151.9 (6) |
F6—C14—C15—F7 | 15.9 (9) | F16—C41—C42—F18 | −32.6 (9) |
F5—C14—C15—F7 | 134.9 (6) | F15—C41—C42—F18 | −151.7 (6) |
C13—C14—C15—F7 | −110.2 (7) | C40—C41—C42—F18 | 91.4 (7) |
F6—C14—C15—C16 | 136.0 (7) | F16—C41—C42—C43 | −151.0 (6) |
F5—C14—C15—C16 | −105.0 (7) | F15—C41—C42—C43 | 89.9 (7) |
C13—C14—C15—C16 | 9.8 (8) | C40—C41—C42—C43 | −27.1 (7) |
C9—C12—C16—C17 | −5.7 (12) | C36—C39—C43—C44 | −8.5 (11) |
C13—C12—C16—C17 | 173.0 (6) | C40—C39—C43—C44 | 176.6 (6) |
C9—C12—C16—C15 | 177.0 (6) | C36—C39—C43—C42 | 167.5 (6) |
C13—C12—C16—C15 | −4.4 (8) | C40—C39—C43—C42 | −7.3 (7) |
F8—C15—C16—C12 | −127.7 (6) | F17—C42—C43—C39 | 145.1 (6) |
F7—C15—C16—C12 | 115.1 (6) | F18—C42—C43—C39 | −94.3 (7) |
C14—C15—C16—C12 | −3.7 (8) | C41—C42—C43—C39 | 22.0 (7) |
F8—C15—C16—C17 | 54.7 (8) | F17—C42—C43—C44 | −38.3 (8) |
F7—C15—C16—C17 | −62.5 (7) | F18—C42—C43—C44 | 82.2 (7) |
C14—C15—C16—C17 | 178.7 (6) | C41—C42—C43—C44 | −161.4 (6) |
C12—C16—C17—C18 | −53.3 (10) | C39—C43—C44—C45 | −42.4 (11) |
C15—C16—C17—C18 | 123.9 (7) | C42—C43—C44—C45 | 141.8 (7) |
C12—C16—C17—C20 | 128.6 (7) | C39—C43—C44—C47 | 139.4 (7) |
C15—C16—C17—C20 | −54.3 (9) | C42—C43—C44—C47 | −36.3 (9) |
C20—C17—C18—C19 | 177.1 (6) | C47—C44—C45—C46 | 175.8 (7) |
C16—C17—C18—C19 | −1.2 (11) | C43—C44—C45—C46 | −2.6 (12) |
C20—C17—C18—S2 | −1.3 (7) | C47—C44—C45—S4 | −1.0 (8) |
C16—C17—C18—S2 | −179.7 (5) | C43—C44—C45—S4 | −179.4 (5) |
C21—S2—C18—C17 | 0.8 (5) | C48—S4—C45—C44 | 0.3 (6) |
C21—S2—C18—C19 | −177.8 (6) | C48—S4—C45—C46 | −176.8 (6) |
C18—C17—C20—C21 | 1.4 (8) | C45—C44—C47—C48 | 1.5 (9) |
C16—C17—C20—C21 | 179.7 (6) | C43—C44—C47—C48 | 179.9 (6) |
C17—C20—C21—C22 | 179.8 (6) | C44—C47—C48—C49 | −178.3 (6) |
C17—C20—C21—S2 | −0.8 (7) | C44—C47—C48—S4 | −1.2 (8) |
C18—S2—C21—C20 | 0.0 (5) | C45—S4—C48—C47 | 0.5 (6) |
C18—S2—C21—C22 | 179.5 (5) | C45—S4—C48—C49 | 177.7 (6) |
C20—C21—C22—C23 | −18.0 (11) | C47—C48—C49—C50 | 25.2 (9) |
S2—C21—C22—C23 | 162.6 (5) | S4—C48—C49—C50 | −151.6 (4) |
C20—C21—C22—C27 | 160.2 (7) | C47—C48—C49—C54 | −153.9 (6) |
S2—C21—C22—C27 | −19.2 (9) | S4—C48—C49—C54 | 29.4 (7) |
C27—C22—C23—F9 | −178.7 (7) | C54—C49—C50—F19 | −170.5 (12) |
C21—C22—C23—F9 | −0.3 (11) | C48—C49—C50—F19 | 10.5 (12) |
C27—C22—C23—C24 | 2.8 (10) | C54—C49—C50—C51 | 0.0 |
C21—C22—C23—C24 | −178.8 (6) | C48—C49—C50—C51 | −179.0 (5) |
F9—C23—C24—C25 | 178.2 (7) | F19—C50—C51—C52 | 171.3 (11) |
C22—C23—C24—C25 | −3.2 (11) | C49—C50—C51—C52 | 0.0 |
C23—C24—C25—C26 | 2.1 (12) | C50—C51—C52—F20 | 179.3 (5) |
C23—C24—C25—F10 | −179.4 (6) | C50—C51—C52—C53 | 0.0 |
C24—C25—C26—C27 | −0.8 (12) | F20—C52—C53—C54 | −179.4 (5) |
F10—C25—C26—C27 | −179.3 (6) | C51—C52—C53—C54 | 0.0 |
C25—C26—C27—F9' | −175.7 (12) | C52—C53—C54—F19' | −178.4 (6) |
C25—C26—C27—C22 | 0.4 (11) | C52—C53—C54—C49 | 0.0 |
C23—C22—C27—F9' | 174.7 (12) | C50—C49—C54—F19' | 178.4 (7) |
C21—C22—C27—F9' | −3.7 (15) | C48—C49—C54—F19' | −2.6 (7) |
C23—C22—C27—C26 | −1.4 (10) | C50—C49—C54—C53 | 0.0 |
C21—C22—C27—C26 | −179.7 (6) | C48—C49—C54—C53 | 179.0 (5) |