Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768104005609/de5003sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768104005609/de5003sup2.fcf |
CCDC reference: 241463
Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO-SMN (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in Siemens SHELXTL (Sheldrick, 1994); Mercury (Bruno et al., 2002); software used to prepare material for publication: SHELX97-2 (Sheldrick, 1997) and local procedures.
C15H21F9O2 | F(000) = 2080 |
Mr = 404.32 | Dx = 1.533 Mg m−3 |
Triclinic, P1 | Melting point: 322(1) K |
a = 11.253 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.750 (2) Å | Cell parameters from 15988 reflections |
c = 29.289 (6) Å | θ = 1.0–25.4° |
α = 78.01 (2)° | µ = 0.16 mm−1 |
β = 89.72 (2)° | T = 90 K |
γ = 81.16 (2)° | Thin flakes, colorless |
V = 4378.7 (14) Å3 | 0.45 × 0.20 × 0.03 mm |
Z = 10 |
Nonius KappaCCD diffractometer | 15437 independent reflections |
Radiation source: fine-focus sealed tube | 8076 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.067 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.5° |
1.0° ω scans at fixed χ = 55° | h = −13→13 |
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997) | k = −16→16 |
Tmin = 0.93, Tmax = 1.00 | l = −34→34 |
30811 measured reflections |
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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0425P)2] where P = (Fo2 + 2Fc2)/3 |
15437 reflections | (Δ/σ)max = 0.002 |
1565 parameters | Δρmax = 0.33 e Å−3 |
1355 restraints | Δρmin = −0.28 e Å−3 |
C15H21F9O2 | γ = 81.16 (2)° |
Mr = 404.32 | V = 4378.7 (14) Å3 |
Triclinic, P1 | Z = 10 |
a = 11.253 (2) Å | Mo Kα radiation |
b = 13.750 (2) Å | µ = 0.16 mm−1 |
c = 29.289 (6) Å | T = 90 K |
α = 78.01 (2)° | 0.45 × 0.20 × 0.03 mm |
β = 89.72 (2)° |
Nonius KappaCCD diffractometer | 15437 independent reflections |
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997) | 8076 reflections with I > 2σ(I) |
Tmin = 0.93, Tmax = 1.00 | Rint = 0.067 |
30811 measured reflections |
R[F2 > 2σ(F2)] = 0.050 | 1355 restraints |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.97 | Δρmax = 0.33 e Å−3 |
15437 reflections | Δρmin = −0.28 e Å−3 |
1565 parameters |
Experimental. The crystal-to-detector distance was 60 mm. Each frame was measured for 50 s. The number of scan sets measured was 10; the total number of frames measured was 1234. |
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) | |
O1A | 1.10543 (14) | 0.91330 (11) | 0.57922 (6) | 0.0295 (4) | |
H1A | 1.0413 | 0.9085 | 0.5659 | 0.044* | |
O2A | 1.10531 (14) | 0.74894 (12) | 0.60743 (5) | 0.0293 (4) | |
C1A | 1.1527 (2) | 0.82407 (18) | 0.60407 (8) | 0.0212 (6) | |
C2A | 1.26994 (19) | 0.82689 (16) | 0.62699 (8) | 0.0217 (6) | |
H2A1 | 1.2559 | 0.8758 | 0.6477 | 0.026* | |
H2A2 | 1.3247 | 0.8528 | 0.6024 | 0.026* | |
C3A | 1.33394 (19) | 0.72755 (17) | 0.65561 (8) | 0.0235 (6) | |
H3A1 | 1.2836 | 0.7034 | 0.6821 | 0.028* | |
H3A2 | 1.3453 | 0.6766 | 0.6359 | 0.028* | |
C4A | 1.45547 (19) | 0.73966 (16) | 0.67409 (8) | 0.0224 (6) | |
H4A1 | 1.4440 | 0.7975 | 0.6898 | 0.027* | |
H4A2 | 1.5078 | 0.7563 | 0.6472 | 0.027* | |
C5A | 1.5204 (2) | 0.64796 (17) | 0.70817 (8) | 0.0241 (6) | |
H5A1 | 1.4674 | 0.6292 | 0.7345 | 0.029* | |
H5A2 | 1.5363 | 0.5907 | 0.6922 | 0.029* | |
C6A | 1.63865 (19) | 0.66587 (17) | 0.72721 (8) | 0.0251 (6) | |
H6A1 | 1.6247 | 0.7302 | 0.7380 | 0.030* | |
H6A2 | 1.6961 | 0.6731 | 0.7015 | 0.030* | |
C7A | 1.6960 (2) | 0.58310 (17) | 0.76734 (8) | 0.0273 (6) | |
H7A1 | 1.6373 | 0.5734 | 0.7925 | 0.033* | |
H7A2 | 1.7141 | 0.5193 | 0.7562 | 0.033* | |
C8A | 1.8112 (2) | 0.60507 (18) | 0.78742 (8) | 0.0282 (6) | |
H8A1 | 1.8724 | 0.6082 | 0.7630 | 0.034* | |
H8A2 | 1.7947 | 0.6721 | 0.7956 | 0.034* | |
C9A | 1.8626 (2) | 0.52805 (17) | 0.83029 (8) | 0.0305 (7) | |
H9A1 | 1.8012 | 0.5243 | 0.8546 | 0.037* | |
H9A2 | 1.8802 | 0.4611 | 0.8220 | 0.037* | |
C10A | 1.9763 (2) | 0.55145 (18) | 0.85024 (8) | 0.0295 (6) | |
H10A | 1.9604 | 0.6205 | 0.8562 | 0.035* | |
H10B | 2.0397 | 0.5499 | 0.8268 | 0.035* | |
C11A | 2.0224 (2) | 0.47864 (17) | 0.89528 (8) | 0.0294 (6) | |
H11A | 1.9584 | 0.4790 | 0.9186 | 0.035* | |
H11B | 2.0403 | 0.4098 | 0.8892 | 0.035* | |
C12A | 2.1331 (2) | 0.50401 (19) | 0.91522 (8) | 0.0276 (6) | |
F1A | 2.10978 (13) | 0.59723 (10) | 0.92458 (5) | 0.0480 (4) | |
F2A | 2.22163 (12) | 0.50668 (13) | 0.88380 (5) | 0.0590 (5) | |
C13A | 2.1855 (2) | 0.43198 (18) | 0.96045 (8) | 0.0256 (6) | |
F3A | 2.10483 (12) | 0.43620 (11) | 0.99385 (5) | 0.0417 (4) | |
F4A | 2.20246 (14) | 0.33836 (11) | 0.95278 (5) | 0.0568 (5) | |
C14A | 2.3056 (2) | 0.4514 (2) | 0.97924 (9) | 0.0316 (6) | |
F5A | 2.39241 (13) | 0.43323 (13) | 0.94936 (5) | 0.0623 (5) | |
F6A | 2.29756 (13) | 0.54701 (11) | 0.98279 (5) | 0.0529 (5) | |
C15A | 2.3496 (2) | 0.3858 (2) | 1.02743 (9) | 0.0346 (7) | |
F7A | 2.27770 (14) | 0.40784 (12) | 1.06035 (5) | 0.0515 (5) | |
F8A | 2.35819 (14) | 0.28947 (11) | 1.02768 (5) | 0.0518 (5) | |
F9A | 2.45743 (14) | 0.40451 (12) | 1.03734 (5) | 0.0581 (5) | |
O1B | 0.90865 (15) | 0.74693 (11) | 0.55936 (6) | 0.0344 (5) | |
H1B | 0.9690 | 0.7537 | 0.5745 | 0.052* | |
O2B | 0.89749 (14) | 0.91323 (12) | 0.53527 (5) | 0.0279 (4) | |
C1B | 0.8569 (2) | 0.83629 (19) | 0.53575 (8) | 0.0217 (6) | |
C2B | 0.74371 (19) | 0.82860 (16) | 0.51075 (8) | 0.0235 (6) | |
H2B1 | 0.6845 | 0.8074 | 0.5344 | 0.028* | |
H2B2 | 0.7622 | 0.7748 | 0.4928 | 0.028* | |
C3B | 0.68528 (19) | 0.92369 (16) | 0.47768 (8) | 0.0225 (6) | |
H3B1 | 0.7411 | 0.9435 | 0.4524 | 0.027* | |
H3B2 | 0.6683 | 0.9790 | 0.4948 | 0.027* | |
C4B | 0.56832 (19) | 0.90701 (16) | 0.45652 (8) | 0.0231 (6) | |
H4B1 | 0.5862 | 0.8492 | 0.4410 | 0.028* | |
H4B2 | 0.5131 | 0.8885 | 0.4822 | 0.028* | |
C5B | 0.5037 (2) | 0.99680 (17) | 0.42135 (8) | 0.0242 (6) | |
H5B1 | 0.5571 | 1.0140 | 0.3949 | 0.029* | |
H5B2 | 0.4874 | 1.0555 | 0.4364 | 0.029* | |
C6B | 0.3853 (2) | 0.97690 (17) | 0.40262 (8) | 0.0252 (6) | |
H6B1 | 0.4024 | 0.9179 | 0.3878 | 0.030* | |
H6B2 | 0.3328 | 0.9590 | 0.4293 | 0.030* | |
C7B | 0.3169 (2) | 1.06414 (17) | 0.36750 (8) | 0.0229 (6) | |
H7B1 | 0.3695 | 1.0833 | 0.3410 | 0.028* | |
H7B2 | 0.2971 | 1.1227 | 0.3824 | 0.028* | |
C8B | 0.20149 (19) | 1.03996 (17) | 0.34892 (8) | 0.0234 (6) | |
H8B1 | 0.1502 | 1.0191 | 0.3756 | 0.028* | |
H8B2 | 0.2219 | 0.9821 | 0.3335 | 0.028* | |
C9B | 0.1292 (2) | 1.12684 (16) | 0.31428 (8) | 0.0226 (6) | |
H9B1 | 0.1024 | 1.1830 | 0.3302 | 0.027* | |
H9B2 | 0.1816 | 1.1513 | 0.2885 | 0.027* | |
C10B | 0.0197 (2) | 1.09604 (17) | 0.29401 (8) | 0.0232 (6) | |
H10C | −0.0336 | 1.0732 | 0.3197 | 0.028* | |
H10D | 0.0465 | 1.0387 | 0.2789 | 0.028* | |
C11B | −0.0514 (2) | 1.18185 (17) | 0.25833 (8) | 0.0238 (6) | |
H11C | −0.0823 | 1.2375 | 0.2740 | 0.029* | |
H11D | 0.0034 | 1.2075 | 0.2337 | 0.029* | |
C12B | −0.1543 (2) | 1.15092 (17) | 0.23609 (8) | 0.0219 (6) | |
F1B | −0.23568 (11) | 1.11983 (10) | 0.26874 (4) | 0.0309 (4) | |
F2B | −0.11659 (11) | 1.07022 (9) | 0.21663 (4) | 0.0295 (4) | |
C13B | −0.2257 (2) | 1.23252 (17) | 0.19785 (8) | 0.0224 (6) | |
F3B | −0.25052 (12) | 1.31779 (10) | 0.21474 (5) | 0.0385 (4) | |
F4B | −0.15372 (11) | 1.25102 (10) | 0.16120 (4) | 0.0364 (4) | |
C14B | −0.3452 (2) | 1.21090 (17) | 0.18019 (8) | 0.0227 (6) | |
F5B | −0.32999 (12) | 1.11729 (10) | 0.17246 (5) | 0.0360 (4) | |
F6B | −0.42738 (12) | 1.21615 (11) | 0.21349 (5) | 0.0405 (4) | |
C15B | −0.4019 (2) | 1.2816 (2) | 0.13535 (9) | 0.0328 (6) | |
F7B | −0.33554 (13) | 1.27203 (12) | 0.09913 (5) | 0.0542 (5) | |
F8B | −0.50931 (12) | 1.25822 (11) | 0.12730 (5) | 0.0423 (4) | |
F9B | −0.41676 (14) | 1.37609 (11) | 0.13985 (6) | 0.0587 (5) | |
O1C | 0.58310 (14) | 0.58204 (13) | 0.51102 (6) | 0.0334 (5) | |
H1C | 0.5152 | 0.6148 | 0.5018 | 0.050* | |
O2C | 0.55138 (13) | 0.66310 (12) | 0.56985 (5) | 0.0270 (4) | |
C1C | 0.6150 (2) | 0.60500 (18) | 0.55034 (8) | 0.0222 (6) | |
C2C | 0.73850 (19) | 0.55300 (17) | 0.56740 (7) | 0.0233 (6) | |
H2C1 | 0.7973 | 0.5789 | 0.5446 | 0.028* | |
H2C2 | 0.7429 | 0.4803 | 0.5680 | 0.028* | |
C3C | 0.77636 (19) | 0.56498 (17) | 0.61551 (7) | 0.0226 (6) | |
H3C1 | 0.7239 | 0.5326 | 0.6393 | 0.027* | |
H3C2 | 0.7667 | 0.6374 | 0.6163 | 0.027* | |
C4C | 0.9070 (2) | 0.51719 (17) | 0.62700 (8) | 0.0238 (6) | |
H4C1 | 0.9150 | 0.4448 | 0.6264 | 0.029* | |
H4C2 | 0.9579 | 0.5483 | 0.6022 | 0.029* | |
C5C | 0.9550 (2) | 0.52722 (17) | 0.67386 (8) | 0.0255 (6) | |
H5C1 | 0.9065 | 0.4941 | 0.6990 | 0.031* | |
H5C2 | 0.9460 | 0.5994 | 0.6750 | 0.031* | |
C6C | 1.0871 (2) | 0.48046 (18) | 0.68289 (8) | 0.0290 (6) | |
H6C1 | 1.0964 | 0.4096 | 0.6794 | 0.035* | |
H6C2 | 1.1356 | 0.5165 | 0.6587 | 0.035* | |
C7C | 1.1377 (2) | 0.48255 (18) | 0.73044 (8) | 0.0312 (7) | |
H7C1 | 1.0881 | 0.4483 | 0.7548 | 0.037* | |
H7C2 | 1.1316 | 0.5534 | 0.7336 | 0.037* | |
C8C | 1.2688 (2) | 0.43207 (19) | 0.73894 (9) | 0.0384 (7) | |
H8C1 | 1.2758 | 0.3625 | 0.7339 | 0.046* | |
H8C2 | 1.3192 | 0.4689 | 0.7158 | 0.046* | |
C9C | 1.3173 (2) | 0.42856 (19) | 0.78766 (9) | 0.0379 (7) | |
H9C1 | 1.2633 | 0.3962 | 0.8108 | 0.046* | |
H9C2 | 1.3158 | 0.4983 | 0.7919 | 0.046* | |
C10C | 1.4447 (2) | 0.37174 (19) | 0.79751 (8) | 0.0372 (7) | |
H10E | 1.4999 | 0.4055 | 0.7754 | 0.045* | |
H10F | 1.4474 | 0.3025 | 0.7924 | 0.045* | |
C11C | 1.4875 (2) | 0.36691 (19) | 0.84767 (9) | 0.0401 (7) | |
H11E | 1.4890 | 0.4362 | 0.8521 | 0.048* | |
H11F | 1.4290 | 0.3373 | 0.8696 | 0.048* | |
C12C | 1.6092 (2) | 0.30636 (19) | 0.85945 (9) | 0.0353 (7) | |
F1C | 1.61107 (12) | 0.21058 (10) | 0.85361 (5) | 0.0394 (4) | |
F2C | 1.69288 (13) | 0.34463 (11) | 0.82993 (5) | 0.0497 (4) | |
C13C | 1.6559 (3) | 0.2986 (2) | 0.90970 (10) | 0.0402 (7) | |
F3C | 1.57180 (14) | 0.26676 (11) | 0.93934 (5) | 0.0496 (4) | |
F4C | 1.66795 (13) | 0.39180 (11) | 0.91487 (5) | 0.0468 (4) | |
C14C | 1.7605 (6) | 0.2135 (6) | 0.9304 (3) | 0.0383 (14) | 0.50 |
F5C | 1.8401 (4) | 0.2159 (4) | 0.89624 (14) | 0.0526 (12) | 0.50 |
F6C | 1.7253 (4) | 0.1207 (3) | 0.93806 (15) | 0.0496 (11) | 0.50 |
C15C | 1.8234 (11) | 0.2201 (8) | 0.9753 (4) | 0.044 (2) | 0.50 |
F7C | 1.7477 (10) | 0.2250 (6) | 1.0085 (4) | 0.0433 (19) | 0.50 |
F8C | 1.8777 (9) | 0.3013 (5) | 0.9677 (4) | 0.056 (2) | 0.50 |
F9C | 1.9056 (6) | 0.1409 (4) | 0.9883 (3) | 0.0611 (18) | 0.50 |
C14X | 1.7886 (8) | 0.2462 (5) | 0.9200 (3) | 0.0380 (14) | 0.50 |
F5C' | 1.7891 (4) | 0.1498 (3) | 0.91850 (17) | 0.0534 (13) | 0.50 |
F6C' | 1.8710 (3) | 0.2824 (3) | 0.89074 (13) | 0.0462 (10) | 0.50 |
C15X | 1.8378 (12) | 0.2448 (9) | 0.9703 (4) | 0.0350 (17) | 0.50 |
F7C' | 1.9429 (5) | 0.1832 (4) | 0.9778 (3) | 0.0569 (17) | 0.50 |
F8C' | 1.8585 (10) | 0.3359 (5) | 0.9726 (4) | 0.055 (2) | 0.50 |
F9C' | 1.7640 (10) | 0.2182 (9) | 1.0025 (4) | 0.076 (3) | 0.50 |
O1D | 0.34259 (14) | 0.76424 (13) | 0.53431 (5) | 0.0317 (4) | |
H1D | 0.4105 | 0.7313 | 0.5434 | 0.048* | |
O2D | 0.37483 (14) | 0.68526 (12) | 0.47480 (5) | 0.0289 (4) | |
C1D | 0.3106 (2) | 0.74237 (18) | 0.49477 (8) | 0.0219 (6) | |
C2D | 0.18719 (19) | 0.79342 (17) | 0.47805 (7) | 0.0208 (6) | |
H2D1 | 0.1831 | 0.8666 | 0.4763 | 0.025* | |
H2D2 | 0.1292 | 0.7690 | 0.5016 | 0.025* | |
C3D | 0.1476 (2) | 0.77780 (17) | 0.43087 (8) | 0.0245 (6) | |
H3D1 | 0.1595 | 0.7049 | 0.4309 | 0.029* | |
H3D2 | 0.1974 | 0.8106 | 0.4062 | 0.029* | |
C4D | 0.0151 (2) | 0.82210 (17) | 0.42036 (8) | 0.0251 (6) | |
H4D1 | −0.0337 | 0.7879 | 0.4451 | 0.030* | |
H4D2 | 0.0039 | 0.8942 | 0.4218 | 0.030* | |
C5D | −0.0325 (2) | 0.81292 (17) | 0.37316 (8) | 0.0256 (6) | |
H5D1 | 0.0147 | 0.8481 | 0.3481 | 0.031* | |
H5D2 | −0.0216 | 0.7410 | 0.3713 | 0.031* | |
C6D | −0.1647 (2) | 0.85743 (17) | 0.36523 (7) | 0.0238 (6) | |
H6D1 | −0.1755 | 0.9277 | 0.3696 | 0.029* | |
H6D2 | −0.2115 | 0.8191 | 0.3893 | 0.029* | |
C7D | −0.2164 (2) | 0.85715 (17) | 0.31741 (8) | 0.0251 (6) | |
H7D1 | −0.2114 | 0.7867 | 0.3137 | 0.030* | |
H7D2 | −0.1670 | 0.8918 | 0.2931 | 0.030* | |
C8D | −0.3466 (2) | 0.90858 (17) | 0.31007 (8) | 0.0243 (6) | |
H8D1 | −0.3521 | 0.9776 | 0.3157 | 0.029* | |
H8D2 | −0.3965 | 0.8714 | 0.3333 | 0.029* | |
C9D | −0.3980 (2) | 0.91453 (17) | 0.26137 (8) | 0.0235 (6) | |
H9D1 | −0.3429 | 0.9443 | 0.2379 | 0.028* | |
H9D2 | −0.4019 | 0.8455 | 0.2571 | 0.028* | |
C10D | −0.5226 (2) | 0.97674 (17) | 0.25255 (8) | 0.0251 (6) | |
H10G | −0.5199 | 1.0449 | 0.2582 | 0.030* | |
H10H | −0.5790 | 0.9451 | 0.2748 | 0.030* | |
C11D | −0.5689 (2) | 0.98547 (17) | 0.20257 (8) | 0.0251 (6) | |
H11G | −0.5076 | 1.0095 | 0.1805 | 0.030* | |
H11H | −0.5798 | 0.9179 | 0.1982 | 0.030* | |
C12D | −0.6852 (2) | 1.05539 (17) | 0.19099 (8) | 0.0225 (6) | |
F1D | −0.67500 (12) | 1.14923 (9) | 0.19662 (4) | 0.0345 (4) | |
F2D | −0.77232 (11) | 1.02418 (10) | 0.22079 (4) | 0.0348 (4) | |
C13D | −0.7334 (10) | 1.0621 (8) | 0.1415 (4) | 0.0249 (12) | 0.717 (9) |
F3D | −0.6435 (7) | 1.0767 (7) | 0.1118 (4) | 0.0479 (17) | 0.717 (9) |
F4D | −0.7667 (15) | 0.9724 (9) | 0.1392 (7) | 0.050 (2) | 0.717 (9) |
C14D | −0.8379 (5) | 1.1481 (5) | 0.1234 (2) | 0.0256 (12) | 0.717 (9) |
F5D | −0.9194 (3) | 1.1524 (3) | 0.15725 (10) | 0.0418 (12) | 0.717 (9) |
F6D | −0.7961 (4) | 1.23666 (18) | 0.11513 (10) | 0.0407 (9) | 0.717 (9) |
C15D | −0.9057 (12) | 1.1435 (10) | 0.0791 (4) | 0.0408 (14) | 0.717 (9) |
F7D | −0.8292 (4) | 1.1283 (4) | 0.04664 (14) | 0.0616 (13) | 0.717 (9) |
F8D | −0.9686 (4) | 1.0672 (4) | 0.08749 (16) | 0.0701 (14) | 0.717 (9) |
F9D | −0.9810 (5) | 1.2262 (4) | 0.0637 (2) | 0.0587 (14) | 0.717 (9) |
C13Y | −0.737 (3) | 1.073 (2) | 0.1399 (10) | 0.025 (2) | 0.283 (9) |
F3D' | −0.6589 (18) | 1.1107 (17) | 0.1109 (10) | 0.056 (5) | 0.283 (9) |
F4D' | −0.745 (4) | 0.984 (2) | 0.1326 (17) | 0.052 (5) | 0.283 (9) |
C14Y | −0.8672 (19) | 1.1279 (15) | 0.1296 (8) | 0.041 (3) | 0.283 (9) |
F5D' | −0.9435 (6) | 1.0774 (13) | 0.1538 (2) | 0.084 (5) | 0.283 (9) |
F6D' | −0.8709 (14) | 1.2168 (9) | 0.1379 (5) | 0.099 (8) | 0.283 (9) |
C15Y | −0.907 (3) | 1.139 (3) | 0.0768 (10) | 0.034 (3) | 0.283 (9) |
F7D' | −1.0178 (12) | 1.1911 (10) | 0.0737 (6) | 0.055 (3) | 0.283 (9) |
F8D' | −0.8453 (12) | 1.1942 (15) | 0.0469 (5) | 0.136 (7) | 0.283 (9) |
F9D' | −0.9116 (13) | 1.0563 (9) | 0.0659 (5) | 0.083 (5) | 0.283 (9) |
O1E | 0.0239 (3) | 0.5985 (3) | 0.49156 (12) | 0.0287 (9) | 0.50 |
H1E | −0.0047 | 0.6598 | 0.4879 | 0.043* | 0.50 |
O2E | 0.0314 (3) | 0.4356 (3) | 0.52058 (12) | 0.0244 (9) | 0.50 |
C1E | 0.0712 (4) | 0.5134 (4) | 0.51855 (16) | 0.0190 (11) | 0.50 |
C2E | 0.1819 (7) | 0.5208 (5) | 0.5449 (4) | 0.0196 (19) | 0.50 |
H2E1 | 0.1606 | 0.5713 | 0.5644 | 0.024* | 0.50 |
H2E2 | 0.2411 | 0.5461 | 0.5221 | 0.024* | 0.50 |
C3E | 0.2424 (5) | 0.4221 (4) | 0.57643 (19) | 0.0229 (13) | 0.50 |
H3E1 | 0.1869 | 0.3986 | 0.6011 | 0.028* | 0.50 |
H3E2 | 0.2614 | 0.3697 | 0.5577 | 0.028* | 0.50 |
C4E | 0.3576 (6) | 0.4389 (5) | 0.5987 (3) | 0.0196 (17) | 0.50 |
H4E1 | 0.3368 | 0.4903 | 0.6178 | 0.024* | 0.50 |
H4E2 | 0.4101 | 0.4662 | 0.5735 | 0.024* | 0.50 |
C5E | 0.4285 (6) | 0.3446 (4) | 0.6294 (2) | 0.0241 (14) | 0.50 |
H5E1 | 0.3788 | 0.3196 | 0.6560 | 0.029* | 0.50 |
H5E2 | 0.4458 | 0.2914 | 0.6111 | 0.029* | 0.50 |
C6E | 0.5454 (6) | 0.3649 (6) | 0.6479 (3) | 0.0247 (18) | 0.50 |
H6E1 | 0.5275 | 0.4237 | 0.6628 | 0.030* | 0.50 |
H6E2 | 0.5971 | 0.3837 | 0.6211 | 0.030* | 0.50 |
C7E | 0.6166 (6) | 0.2782 (5) | 0.6830 (2) | 0.0263 (15) | 0.50 |
H7E1 | 0.5652 | 0.2580 | 0.7097 | 0.032* | 0.50 |
H7E2 | 0.6377 | 0.2198 | 0.6680 | 0.032* | 0.50 |
C8E | 0.7306 (7) | 0.3046 (7) | 0.7010 (3) | 0.0276 (17) | 0.50 |
H8E1 | 0.7095 | 0.3661 | 0.7137 | 0.033* | 0.50 |
H8E2 | 0.7837 | 0.3206 | 0.6743 | 0.033* | 0.50 |
C9E | 0.8012 (7) | 0.2223 (5) | 0.7388 (2) | 0.0258 (16) | 0.50 |
H9E1 | 0.7474 | 0.2031 | 0.7648 | 0.031* | 0.50 |
H9E2 | 0.8277 | 0.1620 | 0.7256 | 0.031* | 0.50 |
C10E | 0.9100 (7) | 0.2551 (6) | 0.7575 (3) | 0.0288 (17) | 0.50 |
H10I | 0.8840 | 0.3177 | 0.7690 | 0.035* | 0.50 |
H10J | 0.9660 | 0.2705 | 0.7317 | 0.035* | 0.50 |
C11E | 0.9759 (6) | 0.1757 (5) | 0.7969 (2) | 0.0262 (15) | 0.50 |
H11I | 0.9192 | 0.1590 | 0.8222 | 0.031* | 0.50 |
H11J | 1.0036 | 0.1138 | 0.7851 | 0.031* | 0.50 |
C12E | 1.0823 (6) | 0.2086 (5) | 0.8166 (2) | 0.0244 (12) | 0.50 |
F1E | 1.0492 (2) | 0.29647 (19) | 0.83097 (9) | 0.0327 (7) | 0.50 |
F2E | 1.1651 (2) | 0.2283 (2) | 0.78275 (9) | 0.0364 (7) | 0.50 |
C13E | 1.1491 (6) | 0.1321 (5) | 0.8582 (2) | 0.0243 (12) | 0.50 |
F3E | 1.1709 (3) | 0.0424 (2) | 0.84645 (10) | 0.0436 (8) | 0.50 |
F4E | 1.0758 (2) | 0.1255 (2) | 0.89475 (9) | 0.0366 (7) | 0.50 |
C14E | 1.2707 (5) | 0.1557 (4) | 0.87442 (19) | 0.0302 (11) | 0.50 |
F5E | 1.3512 (3) | 0.1446 (3) | 0.84046 (13) | 0.0504 (11) | 0.50 |
F6E | 1.2569 (3) | 0.2499 (2) | 0.87932 (10) | 0.0407 (8) | 0.50 |
C15E | 1.3270 (6) | 0.0876 (6) | 0.9196 (2) | 0.0366 (15) | 0.50 |
F7E | 1.4324 (4) | 0.1133 (4) | 0.92589 (14) | 0.0512 (11) | 0.50 |
F8E | 1.2618 (3) | 0.1017 (3) | 0.95558 (10) | 0.0537 (9) | 0.50 |
F9E | 1.3426 (4) | −0.0072 (3) | 0.91703 (13) | 0.0680 (11) | 0.50 |
O1F | −0.1622 (5) | 0.4303 (3) | 0.4685 (2) | 0.0299 (12) | 0.50 |
H1F | −0.1050 | 0.4364 | 0.4855 | 0.045* | 0.50 |
O2F | −0.1681 (3) | 0.5969 (2) | 0.44355 (11) | 0.0290 (8) | 0.50 |
C1F | −0.2107 (9) | 0.5199 (5) | 0.4447 (4) | 0.0193 (17) | 0.50 |
C2F | −0.3240 (6) | 0.5150 (4) | 0.4192 (2) | 0.0247 (15) | 0.50 |
H2F1 | −0.3820 | 0.4893 | 0.4424 | 0.030* | 0.50 |
H2F2 | −0.3052 | 0.4656 | 0.3989 | 0.030* | 0.50 |
C3F | −0.3845 (6) | 0.6141 (5) | 0.3892 (3) | 0.0223 (18) | 0.50 |
H3F1 | −0.3316 | 0.6364 | 0.3633 | 0.027* | 0.50 |
H3F2 | −0.3968 | 0.6662 | 0.4083 | 0.027* | 0.50 |
C4F | −0.5054 (6) | 0.6030 (5) | 0.3693 (3) | 0.0266 (16) | 0.50 |
H4F1 | −0.4927 | 0.5452 | 0.3536 | 0.032* | 0.50 |
H4F2 | −0.5592 | 0.5862 | 0.3956 | 0.032* | 0.50 |
C5F | −0.5695 (6) | 0.6938 (5) | 0.3350 (3) | 0.0251 (17) | 0.50 |
H5F1 | −0.5854 | 0.7514 | 0.3508 | 0.030* | 0.50 |
H5F2 | −0.5157 | 0.7121 | 0.3088 | 0.030* | 0.50 |
C6F | −0.6872 (7) | 0.6770 (6) | 0.3155 (3) | 0.0256 (16) | 0.50 |
H6F1 | −0.7421 | 0.6624 | 0.3417 | 0.031* | 0.50 |
H6F2 | −0.6715 | 0.6166 | 0.3016 | 0.031* | 0.50 |
C7F | −0.7512 (6) | 0.7640 (6) | 0.2788 (3) | 0.0247 (15) | 0.50 |
H7F1 | −0.6954 | 0.7813 | 0.2532 | 0.030* | 0.50 |
H7F2 | −0.7718 | 0.8236 | 0.2930 | 0.030* | 0.50 |
C8F | −0.8654 (7) | 0.7412 (6) | 0.2585 (3) | 0.0263 (17) | 0.50 |
H8F1 | −0.9241 | 0.7303 | 0.2836 | 0.032* | 0.50 |
H8F2 | −0.8461 | 0.6779 | 0.2470 | 0.032* | 0.50 |
C9F | −0.9233 (6) | 0.8244 (5) | 0.2186 (2) | 0.0314 (16) | 0.50 |
H9F1 | −0.9472 | 0.8865 | 0.2306 | 0.038* | 0.50 |
H9F2 | −0.8628 | 0.8383 | 0.1944 | 0.038* | 0.50 |
C10F | −1.0320 (6) | 0.7996 (5) | 0.1962 (2) | 0.0261 (17) | 0.50 |
H10K | −1.0949 | 0.7901 | 0.2198 | 0.031* | 0.50 |
H10L | −1.0095 | 0.7352 | 0.1859 | 0.031* | 0.50 |
C11F | −1.0834 (5) | 0.8805 (4) | 0.15478 (19) | 0.0289 (13) | 0.50 |
H11K | −1.1049 | 0.9449 | 0.1652 | 0.035* | 0.50 |
H11L | −1.0205 | 0.8895 | 0.1312 | 0.035* | 0.50 |
C12F | −1.1920 (6) | 0.8577 (5) | 0.1324 (2) | 0.0267 (14) | 0.50 |
F1F | −1.1662 (3) | 0.7679 (2) | 0.11898 (11) | 0.0454 (9) | 0.50 |
F2F | −1.2813 (3) | 0.8469 (4) | 0.16323 (15) | 0.0532 (12) | 0.50 |
C13F | −1.2430 (5) | 0.9373 (4) | 0.08880 (17) | 0.0299 (10) | 0.50 |
F3F | −1.1618 (3) | 0.9389 (2) | 0.05550 (10) | 0.0522 (9) | 0.50 |
F4F | −1.2600 (3) | 1.0278 (2) | 0.10013 (12) | 0.0594 (10) | 0.50 |
C14F | −1.3632 (7) | 0.9231 (6) | 0.0675 (2) | 0.0358 (13) | 0.50 |
F5F | −1.3475 (4) | 0.8328 (3) | 0.05684 (17) | 0.0871 (15) | 0.50 |
F6F | −1.4477 (3) | 0.9245 (4) | 0.09953 (14) | 0.0788 (16) | 0.50 |
C15F | −1.4141 (5) | 0.9984 (4) | 0.02428 (19) | 0.0453 (13) | 0.50 |
F7F | −1.3435 (3) | 1.0006 (4) | −0.01004 (12) | 0.1182 (18) | 0.50 |
F8F | −1.4366 (4) | 1.0893 (3) | 0.03193 (13) | 0.0874 (12) | 0.50 |
F9F | −1.5177 (4) | 0.9767 (3) | 0.01199 (14) | 0.0665 (12) | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0263 (11) | 0.0225 (10) | 0.0375 (11) | −0.0026 (8) | −0.0155 (9) | −0.0020 (8) |
O2A | 0.0241 (10) | 0.0245 (10) | 0.0363 (11) | −0.0065 (8) | −0.0080 (8) | 0.0028 (9) |
C1A | 0.0222 (15) | 0.0237 (15) | 0.0167 (14) | 0.0003 (12) | 0.0014 (11) | −0.0049 (12) |
C2A | 0.0199 (13) | 0.0251 (14) | 0.0212 (14) | −0.0043 (11) | −0.0030 (11) | −0.0069 (11) |
C3A | 0.0214 (14) | 0.0266 (15) | 0.0216 (14) | −0.0012 (11) | −0.0032 (11) | −0.0048 (12) |
C4A | 0.0200 (14) | 0.0253 (15) | 0.0228 (15) | −0.0037 (11) | −0.0022 (11) | −0.0068 (11) |
C5A | 0.0206 (14) | 0.0258 (15) | 0.0254 (15) | −0.0005 (11) | −0.0032 (11) | −0.0066 (12) |
C6A | 0.0205 (14) | 0.0297 (15) | 0.0253 (15) | 0.0000 (12) | −0.0037 (11) | −0.0090 (12) |
C7A | 0.0240 (15) | 0.0294 (16) | 0.0274 (15) | 0.0047 (12) | −0.0050 (11) | −0.0096 (12) |
C8A | 0.0245 (15) | 0.0324 (16) | 0.0270 (15) | 0.0001 (12) | −0.0055 (12) | −0.0078 (12) |
C9A | 0.0257 (15) | 0.0296 (16) | 0.0353 (16) | 0.0026 (12) | −0.0089 (12) | −0.0098 (13) |
C10A | 0.0261 (15) | 0.0352 (16) | 0.0268 (15) | −0.0011 (13) | −0.0049 (12) | −0.0083 (12) |
C11A | 0.0253 (14) | 0.0289 (16) | 0.0327 (15) | 0.0024 (12) | −0.0076 (12) | −0.0078 (12) |
C12A | 0.0242 (15) | 0.0348 (15) | 0.0244 (14) | 0.0007 (13) | 0.0000 (11) | −0.0116 (12) |
F1A | 0.0637 (11) | 0.0266 (9) | 0.0510 (10) | −0.0025 (8) | −0.0328 (9) | −0.0049 (8) |
F2A | 0.0232 (9) | 0.1217 (15) | 0.0232 (9) | −0.0042 (9) | −0.0008 (7) | −0.0001 (9) |
C13A | 0.0241 (14) | 0.0282 (14) | 0.0240 (14) | 0.0036 (12) | −0.0012 (11) | −0.0101 (12) |
F3A | 0.0240 (9) | 0.0672 (11) | 0.0283 (9) | −0.0036 (8) | 0.0008 (7) | 0.0004 (8) |
F4A | 0.0673 (12) | 0.0311 (9) | 0.0700 (12) | 0.0163 (8) | −0.0409 (9) | −0.0228 (9) |
C14A | 0.0247 (14) | 0.0410 (16) | 0.0273 (15) | 0.0010 (13) | −0.0025 (11) | −0.0075 (13) |
F5A | 0.0238 (9) | 0.1167 (15) | 0.0336 (10) | 0.0051 (9) | −0.0011 (8) | 0.0014 (9) |
F6A | 0.0558 (11) | 0.0411 (10) | 0.0598 (11) | −0.0178 (9) | −0.0293 (9) | 0.0025 (8) |
C15A | 0.0281 (17) | 0.0425 (17) | 0.0326 (15) | −0.0093 (15) | −0.0049 (13) | −0.0037 (14) |
F7A | 0.0500 (11) | 0.0782 (12) | 0.0235 (9) | −0.0033 (9) | −0.0025 (8) | −0.0094 (8) |
F8A | 0.0629 (12) | 0.0377 (10) | 0.0490 (10) | 0.0014 (9) | −0.0239 (9) | −0.0024 (8) |
F9A | 0.0387 (10) | 0.0771 (12) | 0.0511 (11) | −0.0225 (9) | −0.0227 (8) | 0.0140 (9) |
O1B | 0.0283 (11) | 0.0269 (10) | 0.0445 (12) | −0.0080 (8) | −0.0170 (9) | 0.0035 (9) |
O2B | 0.0263 (10) | 0.0227 (10) | 0.0346 (11) | −0.0050 (8) | −0.0107 (8) | −0.0044 (8) |
C1B | 0.0176 (14) | 0.0250 (15) | 0.0206 (14) | −0.0012 (12) | 0.0009 (11) | −0.0024 (12) |
C2B | 0.0200 (14) | 0.0260 (15) | 0.0248 (15) | −0.0047 (11) | −0.0048 (11) | −0.0052 (12) |
C3B | 0.0175 (14) | 0.0262 (15) | 0.0244 (15) | −0.0034 (11) | −0.0022 (11) | −0.0064 (12) |
C4B | 0.0176 (14) | 0.0256 (15) | 0.0260 (15) | −0.0038 (11) | −0.0016 (11) | −0.0045 (12) |
C5B | 0.0205 (14) | 0.0263 (15) | 0.0256 (15) | −0.0033 (11) | −0.0016 (11) | −0.0053 (12) |
C6B | 0.0199 (14) | 0.0305 (15) | 0.0248 (15) | −0.0038 (12) | −0.0022 (11) | −0.0048 (12) |
C7B | 0.0200 (14) | 0.0281 (15) | 0.0211 (14) | −0.0054 (11) | −0.0006 (11) | −0.0048 (11) |
C8B | 0.0204 (14) | 0.0267 (15) | 0.0235 (15) | −0.0060 (11) | −0.0023 (11) | −0.0046 (12) |
C9B | 0.0216 (14) | 0.0237 (14) | 0.0223 (14) | −0.0035 (11) | 0.0002 (11) | −0.0047 (11) |
C10B | 0.0229 (14) | 0.0241 (14) | 0.0220 (14) | −0.0032 (11) | −0.0026 (11) | −0.0041 (11) |
C11B | 0.0224 (14) | 0.0241 (14) | 0.0249 (15) | −0.0038 (11) | −0.0042 (11) | −0.0054 (11) |
C12B | 0.0239 (14) | 0.0202 (14) | 0.0209 (14) | −0.0012 (11) | 0.0026 (11) | −0.0042 (11) |
F1B | 0.0241 (8) | 0.0431 (9) | 0.0240 (8) | −0.0096 (7) | 0.0010 (7) | −0.0005 (7) |
F2B | 0.0314 (9) | 0.0263 (8) | 0.0304 (8) | 0.0048 (7) | −0.0094 (7) | −0.0114 (7) |
C13B | 0.0218 (14) | 0.0200 (14) | 0.0252 (14) | −0.0029 (11) | 0.0013 (11) | −0.0042 (11) |
F3B | 0.0363 (9) | 0.0254 (8) | 0.0530 (10) | 0.0049 (7) | −0.0185 (8) | −0.0130 (7) |
F4B | 0.0223 (8) | 0.0482 (10) | 0.0311 (9) | −0.0065 (7) | −0.0012 (7) | 0.0098 (7) |
C14B | 0.0236 (14) | 0.0206 (14) | 0.0233 (14) | −0.0021 (11) | 0.0006 (11) | −0.0042 (11) |
F5B | 0.0366 (9) | 0.0264 (8) | 0.0454 (10) | −0.0047 (7) | −0.0146 (7) | −0.0081 (7) |
F6B | 0.0223 (8) | 0.0696 (11) | 0.0281 (9) | −0.0050 (8) | 0.0004 (7) | −0.0087 (8) |
C15B | 0.0279 (16) | 0.0356 (16) | 0.0327 (16) | −0.0083 (14) | −0.0069 (12) | 0.0003 (13) |
F7B | 0.0384 (10) | 0.0935 (13) | 0.0231 (9) | −0.0116 (9) | −0.0026 (8) | 0.0064 (9) |
F8B | 0.0285 (9) | 0.0528 (10) | 0.0417 (10) | −0.0132 (8) | −0.0146 (7) | 0.0047 (8) |
F9B | 0.0565 (11) | 0.0293 (9) | 0.0816 (13) | 0.0006 (8) | −0.0376 (9) | 0.0039 (9) |
O1C | 0.0222 (11) | 0.0463 (12) | 0.0325 (11) | 0.0075 (9) | −0.0073 (8) | −0.0196 (9) |
O2C | 0.0206 (10) | 0.0341 (11) | 0.0266 (10) | 0.0029 (8) | −0.0013 (8) | −0.0119 (8) |
C1C | 0.0212 (15) | 0.0261 (15) | 0.0202 (15) | −0.0083 (12) | 0.0004 (11) | −0.0036 (12) |
C2C | 0.0206 (14) | 0.0238 (15) | 0.0243 (14) | −0.0007 (11) | −0.0009 (11) | −0.0046 (12) |
C3C | 0.0199 (14) | 0.0243 (15) | 0.0228 (14) | −0.0027 (11) | −0.0001 (11) | −0.0040 (12) |
C4C | 0.0240 (14) | 0.0226 (14) | 0.0235 (14) | −0.0015 (12) | −0.0009 (11) | −0.0033 (12) |
C5C | 0.0246 (14) | 0.0237 (15) | 0.0267 (15) | −0.0020 (12) | −0.0008 (11) | −0.0032 (12) |
C6C | 0.0271 (15) | 0.0276 (15) | 0.0320 (16) | 0.0010 (12) | −0.0046 (12) | −0.0092 (13) |
C7C | 0.0328 (16) | 0.0252 (15) | 0.0334 (16) | 0.0060 (13) | −0.0086 (12) | −0.0088 (13) |
C8C | 0.0388 (17) | 0.0328 (17) | 0.0419 (17) | 0.0100 (14) | −0.0165 (13) | −0.0149 (14) |
C9C | 0.0384 (17) | 0.0320 (17) | 0.0434 (18) | 0.0105 (13) | −0.0191 (14) | −0.0192 (14) |
C10C | 0.0383 (17) | 0.0322 (17) | 0.0394 (17) | 0.0085 (13) | −0.0171 (13) | −0.0133 (14) |
C11C | 0.0426 (16) | 0.0336 (16) | 0.0443 (18) | 0.0119 (13) | −0.0216 (14) | −0.0215 (14) |
C12C | 0.0409 (17) | 0.0239 (16) | 0.0406 (16) | 0.0038 (13) | −0.0148 (13) | −0.0119 (14) |
F1C | 0.0439 (10) | 0.0304 (9) | 0.0429 (10) | 0.0089 (7) | −0.0181 (8) | −0.0159 (7) |
F2C | 0.0420 (10) | 0.0564 (11) | 0.0480 (10) | −0.0056 (8) | −0.0176 (8) | −0.0062 (9) |
C13C | 0.0376 (16) | 0.0394 (16) | 0.0440 (17) | 0.0092 (13) | −0.0151 (12) | −0.0207 (15) |
F3C | 0.0554 (11) | 0.0489 (11) | 0.0415 (10) | −0.0030 (9) | −0.0194 (8) | −0.0060 (8) |
F4C | 0.0455 (10) | 0.0487 (10) | 0.0533 (11) | −0.0032 (8) | −0.0126 (8) | −0.0294 (9) |
C14C | 0.049 (3) | 0.038 (3) | 0.026 (3) | 0.008 (3) | −0.008 (2) | −0.014 (3) |
F5C | 0.036 (3) | 0.078 (4) | 0.038 (3) | 0.014 (3) | −0.0046 (18) | −0.016 (3) |
F6C | 0.057 (3) | 0.039 (2) | 0.051 (3) | 0.0059 (19) | −0.023 (2) | −0.0145 (19) |
C15C | 0.034 (6) | 0.053 (6) | 0.043 (4) | 0.002 (3) | −0.012 (3) | −0.017 (5) |
F7C | 0.062 (5) | 0.038 (3) | 0.029 (3) | 0.001 (3) | −0.005 (3) | −0.011 (3) |
F8C | 0.046 (4) | 0.076 (5) | 0.044 (4) | −0.019 (4) | −0.022 (3) | −0.003 (4) |
F9C | 0.051 (4) | 0.071 (4) | 0.054 (4) | 0.024 (3) | −0.028 (3) | −0.019 (3) |
C14X | 0.042 (3) | 0.031 (3) | 0.038 (4) | 0.001 (3) | −0.014 (2) | −0.004 (3) |
F5C' | 0.052 (4) | 0.039 (3) | 0.068 (4) | 0.010 (2) | −0.037 (3) | −0.022 (3) |
F6C' | 0.030 (2) | 0.071 (3) | 0.033 (2) | 0.005 (2) | −0.0059 (15) | −0.010 (2) |
C15X | 0.027 (4) | 0.040 (5) | 0.036 (3) | −0.001 (4) | −0.004 (3) | −0.007 (4) |
F7C' | 0.042 (3) | 0.071 (4) | 0.054 (4) | 0.020 (3) | −0.027 (3) | −0.024 (3) |
F8C' | 0.062 (4) | 0.055 (3) | 0.057 (3) | −0.012 (3) | −0.013 (3) | −0.027 (3) |
F9C' | 0.038 (4) | 0.146 (7) | 0.039 (4) | −0.033 (4) | −0.006 (3) | 0.007 (5) |
O1D | 0.0247 (11) | 0.0407 (12) | 0.0293 (10) | 0.0057 (9) | −0.0074 (8) | −0.0142 (9) |
O2D | 0.0221 (10) | 0.0359 (11) | 0.0278 (10) | 0.0050 (8) | −0.0016 (8) | −0.0116 (9) |
C1D | 0.0211 (14) | 0.0220 (15) | 0.0211 (14) | −0.0063 (12) | −0.0003 (12) | 0.0013 (12) |
C2D | 0.0167 (13) | 0.0218 (14) | 0.0230 (14) | −0.0022 (11) | −0.0002 (11) | −0.0030 (12) |
C3D | 0.0243 (14) | 0.0249 (15) | 0.0231 (14) | −0.0024 (12) | −0.0032 (11) | −0.0036 (12) |
C4D | 0.0232 (14) | 0.0256 (15) | 0.0264 (15) | −0.0012 (12) | −0.0037 (11) | −0.0073 (12) |
C5D | 0.0285 (14) | 0.0226 (15) | 0.0248 (14) | −0.0016 (12) | −0.0016 (11) | −0.0046 (12) |
C6D | 0.0246 (14) | 0.0245 (15) | 0.0205 (14) | −0.0011 (12) | −0.0016 (11) | −0.0026 (12) |
C7D | 0.0283 (15) | 0.0241 (15) | 0.0233 (15) | −0.0040 (12) | −0.0026 (11) | −0.0060 (12) |
C8D | 0.0256 (14) | 0.0244 (15) | 0.0222 (14) | −0.0049 (12) | −0.0022 (11) | −0.0025 (12) |
C9D | 0.0244 (14) | 0.0227 (14) | 0.0239 (14) | −0.0036 (11) | 0.0008 (11) | −0.0061 (12) |
C10D | 0.0281 (15) | 0.0212 (14) | 0.0260 (14) | −0.0031 (12) | −0.0024 (11) | −0.0053 (12) |
C11D | 0.0242 (14) | 0.0262 (14) | 0.0259 (14) | −0.0031 (11) | −0.0010 (11) | −0.0080 (12) |
C12D | 0.0246 (15) | 0.0204 (14) | 0.0235 (13) | −0.0041 (11) | 0.0013 (11) | −0.0065 (11) |
F1D | 0.0421 (9) | 0.0243 (8) | 0.0384 (9) | −0.0016 (7) | −0.0123 (7) | −0.0118 (7) |
F2D | 0.0241 (8) | 0.0462 (10) | 0.0293 (8) | −0.0012 (7) | 0.0016 (7) | 0.0002 (7) |
C13D | 0.025 (2) | 0.023 (3) | 0.027 (2) | 0.004 (2) | 0.0005 (17) | −0.012 (2) |
F3D | 0.0272 (18) | 0.084 (5) | 0.026 (2) | 0.013 (2) | 0.0053 (15) | −0.011 (3) |
F4D | 0.061 (4) | 0.029 (3) | 0.062 (6) | −0.001 (2) | −0.035 (3) | −0.016 (4) |
C14D | 0.024 (3) | 0.028 (3) | 0.022 (2) | 0.0021 (19) | 0.0041 (17) | −0.003 (2) |
F5D | 0.0254 (18) | 0.059 (3) | 0.0314 (16) | 0.0133 (17) | 0.0062 (12) | −0.0013 (19) |
F6D | 0.045 (2) | 0.0288 (14) | 0.0418 (17) | −0.0009 (12) | −0.0079 (14) | 0.0035 (11) |
C15D | 0.034 (4) | 0.049 (4) | 0.035 (3) | 0.010 (3) | −0.009 (2) | −0.010 (3) |
F7D | 0.056 (2) | 0.094 (3) | 0.028 (2) | 0.023 (2) | −0.0085 (15) | −0.023 (2) |
F8D | 0.057 (3) | 0.067 (3) | 0.084 (3) | −0.016 (2) | −0.0403 (19) | −0.006 (2) |
F9D | 0.058 (3) | 0.059 (3) | 0.045 (3) | 0.0284 (19) | −0.017 (2) | −0.005 (2) |
C13Y | 0.028 (5) | 0.021 (6) | 0.027 (3) | −0.013 (4) | −0.003 (3) | −0.002 (5) |
F3D' | 0.046 (8) | 0.093 (14) | 0.026 (4) | −0.036 (9) | −0.002 (7) | 0.014 (9) |
F4D' | 0.090 (17) | 0.019 (5) | 0.044 (9) | −0.004 (5) | −0.039 (10) | −0.005 (5) |
C14Y | 0.036 (6) | 0.045 (7) | 0.042 (5) | −0.001 (5) | −0.019 (5) | −0.012 (6) |
F5D' | 0.026 (4) | 0.164 (12) | 0.037 (4) | −0.001 (5) | 0.000 (3) | 0.024 (5) |
F6D' | 0.097 (13) | 0.073 (6) | 0.128 (15) | 0.052 (7) | −0.096 (11) | −0.067 (9) |
C15Y | 0.034 (8) | 0.037 (8) | 0.028 (4) | 0.001 (6) | −0.005 (5) | 0.000 (6) |
F7D' | 0.058 (6) | 0.061 (8) | 0.035 (7) | 0.038 (5) | −0.025 (5) | −0.018 (6) |
F8D' | 0.061 (7) | 0.224 (14) | 0.080 (7) | −0.075 (9) | −0.052 (5) | 0.108 (9) |
F9D' | 0.086 (10) | 0.064 (5) | 0.098 (10) | 0.043 (5) | −0.071 (7) | −0.054 (6) |
O1E | 0.028 (3) | 0.016 (2) | 0.038 (3) | 0.0016 (18) | −0.0057 (19) | 0.0011 (17) |
O2E | 0.022 (2) | 0.024 (2) | 0.030 (2) | −0.0124 (17) | −0.0034 (18) | −0.0067 (17) |
C1E | 0.015 (3) | 0.021 (2) | 0.023 (3) | −0.006 (2) | 0.003 (2) | −0.006 (2) |
C2E | 0.018 (6) | 0.016 (6) | 0.027 (9) | −0.003 (6) | 0.000 (3) | −0.009 (6) |
C3E | 0.023 (3) | 0.021 (3) | 0.024 (4) | −0.006 (3) | 0.003 (2) | −0.001 (3) |
C4E | 0.025 (4) | 0.014 (5) | 0.022 (6) | −0.007 (4) | −0.001 (2) | −0.004 (5) |
C5E | 0.024 (4) | 0.022 (4) | 0.027 (5) | −0.005 (3) | 0.000 (2) | −0.005 (3) |
C6E | 0.026 (4) | 0.018 (5) | 0.029 (7) | −0.008 (4) | −0.003 (3) | 0.001 (4) |
C7E | 0.028 (4) | 0.025 (4) | 0.023 (5) | −0.004 (3) | −0.003 (3) | −0.001 (3) |
C8E | 0.026 (5) | 0.018 (4) | 0.037 (6) | −0.003 (4) | −0.003 (3) | 0.000 (3) |
C9E | 0.027 (5) | 0.024 (4) | 0.025 (4) | −0.002 (3) | −0.003 (3) | −0.004 (3) |
C10E | 0.030 (5) | 0.028 (4) | 0.029 (5) | −0.005 (4) | −0.002 (2) | −0.008 (3) |
C11E | 0.026 (4) | 0.028 (4) | 0.026 (4) | −0.002 (3) | −0.002 (3) | −0.010 (3) |
C12E | 0.026 (4) | 0.027 (3) | 0.022 (3) | −0.003 (3) | 0.002 (2) | −0.009 (2) |
F1E | 0.0366 (18) | 0.0243 (15) | 0.0383 (18) | 0.0021 (13) | −0.0057 (14) | −0.0141 (14) |
F2E | 0.0287 (17) | 0.053 (2) | 0.0270 (16) | −0.0098 (15) | 0.0037 (13) | −0.0062 (14) |
C13E | 0.024 (3) | 0.022 (3) | 0.026 (3) | 0.004 (3) | −0.001 (2) | −0.009 (2) |
F3E | 0.049 (2) | 0.0269 (16) | 0.055 (2) | 0.0082 (15) | −0.0251 (16) | −0.0200 (15) |
F4E | 0.0254 (17) | 0.049 (2) | 0.0310 (17) | −0.0038 (14) | 0.0041 (14) | 0.0006 (14) |
C14E | 0.023 (3) | 0.044 (3) | 0.026 (3) | −0.001 (3) | 0.001 (2) | −0.017 (2) |
F5E | 0.025 (2) | 0.096 (3) | 0.031 (2) | 0.002 (3) | 0.004 (2) | −0.0211 (19) |
F6E | 0.043 (2) | 0.0375 (18) | 0.043 (2) | −0.0089 (18) | −0.0109 (18) | −0.0110 (15) |
C15E | 0.030 (4) | 0.048 (3) | 0.033 (3) | −0.001 (3) | −0.009 (2) | −0.015 (3) |
F7E | 0.036 (2) | 0.077 (3) | 0.038 (3) | −0.021 (2) | −0.008 (2) | 0.001 (2) |
F8E | 0.047 (2) | 0.077 (3) | 0.0290 (18) | −0.005 (2) | 0.0004 (16) | 0.0018 (17) |
F9E | 0.078 (3) | 0.041 (2) | 0.079 (3) | 0.008 (2) | −0.046 (2) | −0.0117 (19) |
O1F | 0.027 (3) | 0.019 (3) | 0.041 (4) | −0.003 (3) | −0.008 (2) | −0.001 (3) |
O2F | 0.033 (2) | 0.0212 (19) | 0.033 (2) | −0.0074 (17) | −0.0014 (18) | −0.0018 (17) |
C1F | 0.025 (5) | 0.019 (4) | 0.013 (6) | −0.002 (5) | 0.005 (3) | −0.001 (5) |
C2F | 0.027 (3) | 0.021 (4) | 0.025 (5) | 0.000 (3) | −0.001 (2) | −0.005 (3) |
C3F | 0.025 (4) | 0.020 (5) | 0.022 (6) | −0.003 (4) | 0.001 (3) | −0.003 (4) |
C4F | 0.028 (4) | 0.024 (4) | 0.025 (5) | 0.000 (3) | −0.001 (3) | 0.000 (3) |
C5F | 0.024 (4) | 0.026 (5) | 0.022 (6) | −0.002 (4) | 0.002 (2) | 0.001 (4) |
C6F | 0.023 (5) | 0.025 (4) | 0.026 (5) | −0.001 (3) | 0.004 (3) | −0.003 (3) |
C7F | 0.019 (4) | 0.024 (4) | 0.030 (5) | 0.001 (3) | 0.000 (2) | −0.005 (3) |
C8F | 0.027 (6) | 0.024 (4) | 0.028 (5) | −0.003 (3) | −0.001 (3) | −0.008 (3) |
C9F | 0.033 (4) | 0.032 (4) | 0.028 (4) | −0.004 (3) | −0.007 (3) | −0.005 (3) |
C10F | 0.029 (5) | 0.021 (4) | 0.030 (4) | −0.004 (3) | −0.002 (3) | −0.009 (3) |
C11F | 0.031 (3) | 0.022 (3) | 0.033 (3) | 0.005 (3) | −0.007 (2) | −0.012 (2) |
C12F | 0.030 (4) | 0.027 (3) | 0.025 (3) | −0.003 (3) | 0.003 (2) | −0.011 (2) |
F1F | 0.054 (2) | 0.0298 (18) | 0.053 (2) | 0.0053 (18) | −0.0261 (19) | −0.0173 (16) |
F2F | 0.026 (2) | 0.087 (3) | 0.036 (2) | 0.000 (3) | 0.002 (2) | 0.0050 (19) |
C13F | 0.027 (3) | 0.030 (2) | 0.032 (3) | 0.001 (2) | −0.0014 (19) | −0.011 (2) |
F3F | 0.0304 (19) | 0.086 (3) | 0.0323 (18) | −0.0075 (18) | 0.0024 (15) | 0.0041 (17) |
F4F | 0.084 (3) | 0.0263 (18) | 0.067 (2) | 0.0044 (18) | −0.033 (2) | −0.0165 (16) |
C14F | 0.026 (3) | 0.032 (3) | 0.047 (4) | −0.003 (3) | −0.002 (2) | −0.005 (3) |
F5F | 0.072 (3) | 0.042 (2) | 0.149 (4) | 0.016 (2) | −0.071 (3) | −0.040 (2) |
F6F | 0.027 (2) | 0.132 (4) | 0.053 (3) | 0.007 (2) | 0.004 (2) | 0.023 (2) |
C15F | 0.029 (3) | 0.059 (3) | 0.040 (3) | 0.010 (3) | −0.007 (2) | −0.006 (3) |
F7F | 0.041 (2) | 0.255 (5) | 0.031 (2) | 0.019 (3) | −0.0066 (18) | 0.002 (3) |
F8F | 0.107 (3) | 0.044 (2) | 0.098 (3) | 0.000 (2) | −0.050 (2) | 0.010 (2) |
F9F | 0.046 (2) | 0.070 (4) | 0.072 (4) | −0.010 (2) | −0.031 (2) | 0.014 (3) |
O1A—C1A | 1.323 (2) | C2D—C3D | 1.521 (3) |
O1A—H1A | 0.8400 | C2D—H2D1 | 0.9900 |
O2A—C1A | 1.220 (2) | C2D—H2D2 | 0.9900 |
C1A—C2A | 1.493 (3) | C3D—C4D | 1.528 (3) |
C2A—C3A | 1.522 (3) | C3D—H3D1 | 0.9900 |
C2A—H2A1 | 0.9900 | C3D—H3D2 | 0.9900 |
C2A—H2A2 | 0.9900 | C4D—C5D | 1.521 (3) |
C3A—C4A | 1.518 (3) | C4D—H4D1 | 0.9900 |
C3A—H3A1 | 0.9900 | C4D—H4D2 | 0.9900 |
C3A—H3A2 | 0.9900 | C5D—C6D | 1.519 (3) |
C4A—C5A | 1.524 (3) | C5D—H5D1 | 0.9900 |
C4A—H4A1 | 0.9900 | C5D—H5D2 | 0.9900 |
C4A—H4A2 | 0.9900 | C6D—C7D | 1.520 (3) |
C5A—C6A | 1.519 (3) | C6D—H6D1 | 0.9900 |
C5A—H5A1 | 0.9900 | C6D—H6D2 | 0.9900 |
C5A—H5A2 | 0.9900 | C7D—C8D | 1.522 (3) |
C6A—C7A | 1.523 (3) | C7D—H7D1 | 0.9900 |
C6A—H6A1 | 0.9900 | C7D—H7D2 | 0.9900 |
C6A—H6A2 | 0.9900 | C8D—C9D | 1.523 (3) |
C7A—C8A | 1.523 (3) | C8D—H8D1 | 0.9900 |
C7A—H7A1 | 0.9900 | C8D—H8D2 | 0.9900 |
C7A—H7A2 | 0.9900 | C9D—C10D | 1.519 (3) |
C8A—C9A | 1.516 (3) | C9D—H9D1 | 0.9900 |
C8A—H8A1 | 0.9900 | C9D—H9D2 | 0.9900 |
C8A—H8A2 | 0.9900 | C10D—C11D | 1.531 (3) |
C9A—C10A | 1.514 (3) | C10D—H10G | 0.9900 |
C9A—H9A1 | 0.9900 | C10D—H10H | 0.9900 |
C9A—H9A2 | 0.9900 | C11D—C12D | 1.495 (3) |
C10A—C11A | 1.520 (3) | C11D—H11G | 0.9900 |
C10A—H10A | 0.9900 | C11D—H11H | 0.9900 |
C10A—H10B | 0.9900 | C12D—F1D | 1.356 (2) |
C11A—C12A | 1.496 (3) | C12D—F2D | 1.368 (2) |
C11A—H11A | 0.9900 | C12D—C13D | 1.529 (10) |
C11A—H11B | 0.9900 | C12D—C13Y | 1.56 (3) |
C12A—F1A | 1.352 (3) | C13D—F3D | 1.343 (12) |
C12A—F2A | 1.353 (3) | C13D—F4D | 1.357 (10) |
C12A—C13A | 1.538 (3) | C13D—C14D | 1.543 (10) |
C13A—F3A | 1.335 (2) | C14D—F6D | 1.347 (6) |
C13A—F4A | 1.337 (2) | C14D—F5D | 1.352 (6) |
C13A—C14A | 1.544 (3) | C14D—C15D | 1.525 (11) |
C14A—F6A | 1.329 (3) | C15D—F7D | 1.307 (13) |
C14A—F5A | 1.338 (3) | C15D—F9D | 1.307 (13) |
C14A—C15A | 1.546 (3) | C15D—F8D | 1.334 (13) |
C15A—F7A | 1.309 (3) | C13Y—F4D' | 1.30 (3) |
C15A—F8A | 1.312 (3) | C13Y—F3D' | 1.31 (3) |
C15A—F9A | 1.324 (3) | C13Y—C14Y | 1.55 (3) |
O1B—C1B | 1.326 (3) | C14Y—F6D' | 1.29 (2) |
O1B—H1B | 0.8400 | C14Y—F5D' | 1.30 (2) |
O2B—C1B | 1.212 (2) | C14Y—C15Y | 1.58 (3) |
C1B—C2B | 1.501 (3) | C15Y—F9D' | 1.25 (3) |
C2B—C3B | 1.515 (3) | C15Y—F8D' | 1.31 (3) |
C2B—H2B1 | 0.9900 | C15Y—F7D' | 1.33 (3) |
C2B—H2B2 | 0.9900 | O1E—O2Ei | 0.946 (4) |
C3B—C4B | 1.526 (3) | O1E—C1E | 1.306 (5) |
C3B—H3B1 | 0.9900 | O1E—H1E | 0.8400 |
C3B—H3B2 | 0.9900 | O2E—O1Ei | 0.946 (4) |
C4B—C5B | 1.522 (3) | O2E—C1E | 1.212 (5) |
C4B—H4B1 | 0.9900 | O2E—C1Ei | 1.602 (5) |
C4B—H4B2 | 0.9900 | C1E—C2E | 1.496 (7) |
C5B—C6B | 1.528 (3) | C1E—O2Ei | 1.602 (5) |
C5B—H5B1 | 0.9900 | C2E—C3E | 1.536 (6) |
C5B—H5B2 | 0.9900 | C2E—H2E1 | 0.9900 |
C6B—C7B | 1.517 (3) | C2E—H2E2 | 0.9900 |
C6B—H6B1 | 0.9900 | C3E—C4E | 1.522 (7) |
C6B—H6B2 | 0.9900 | C3E—H3E1 | 0.9900 |
C7B—C8B | 1.520 (3) | C3E—H3E2 | 0.9900 |
C7B—H7B1 | 0.9900 | C4E—C5E | 1.527 (7) |
C7B—H7B2 | 0.9900 | C4E—H4E1 | 0.9900 |
C8B—C9B | 1.524 (3) | C4E—H4E2 | 0.9900 |
C8B—H8B1 | 0.9900 | C5E—C6E | 1.511 (7) |
C8B—H8B2 | 0.9900 | C5E—H5E1 | 0.9900 |
C9B—C10B | 1.524 (3) | C5E—H5E2 | 0.9900 |
C9B—H9B1 | 0.9900 | C6E—C7E | 1.525 (7) |
C9B—H9B2 | 0.9900 | C6E—H6E1 | 0.9900 |
C10B—C11B | 1.526 (3) | C6E—H6E2 | 0.9900 |
C10B—H10C | 0.9900 | C7E—C8E | 1.510 (8) |
C10B—H10D | 0.9900 | C7E—H7E1 | 0.9900 |
C11B—C12B | 1.490 (3) | C7E—H7E2 | 0.9900 |
C11B—H11C | 0.9900 | C8E—C9E | 1.533 (7) |
C11B—H11D | 0.9900 | C8E—H8E1 | 0.9900 |
C12B—F2B | 1.361 (2) | C8E—H8E2 | 0.9900 |
C12B—F1B | 1.371 (2) | C9E—C10E | 1.510 (7) |
C12B—C13B | 1.539 (3) | C9E—H9E1 | 0.9900 |
C13B—F4B | 1.347 (2) | C9E—H9E2 | 0.9900 |
C13B—F3B | 1.355 (2) | C10E—C11E | 1.520 (8) |
C13B—C14B | 1.535 (3) | C10E—H10I | 0.9900 |
C14B—F5B | 1.338 (2) | C10E—H10J | 0.9900 |
C14B—F6B | 1.346 (2) | C11E—C12E | 1.501 (7) |
C14B—C15B | 1.537 (3) | C11E—H11I | 0.9900 |
C15B—F7B | 1.312 (3) | C11E—H11J | 0.9900 |
C15B—F9B | 1.318 (3) | C12E—F1E | 1.359 (7) |
C15B—F8B | 1.332 (3) | C12E—F2E | 1.371 (7) |
O1C—C1C | 1.321 (2) | C12E—C13E | 1.545 (8) |
O1C—H1C | 0.8400 | C13E—F3E | 1.335 (7) |
O2C—C1C | 1.220 (2) | C13E—F4E | 1.345 (7) |
C1C—C2C | 1.498 (3) | C13E—C14E | 1.553 (7) |
C2C—C3C | 1.522 (3) | C14E—F6E | 1.318 (6) |
C2C—H2C1 | 0.9900 | C14E—F5E | 1.358 (6) |
C2C—H2C2 | 0.9900 | C14E—C15E | 1.529 (7) |
C3C—C4C | 1.524 (3) | C15E—F9E | 1.306 (8) |
C3C—H3C1 | 0.9900 | C15E—F8E | 1.312 (8) |
C3C—H3C2 | 0.9900 | C15E—F7E | 1.313 (7) |
C4C—C5C | 1.518 (3) | O1F—C1F | 1.320 (7) |
C4C—H4C1 | 0.9900 | O1F—H1F | 0.8400 |
C4C—H4C2 | 0.9900 | O2F—C1F | 1.222 (7) |
C5C—C6C | 1.527 (3) | C1F—C2F | 1.498 (8) |
C5C—H5C1 | 0.9900 | C2F—C3F | 1.522 (7) |
C5C—H5C2 | 0.9900 | C2F—H2F1 | 0.9900 |
C6C—C7C | 1.515 (3) | C2F—H2F2 | 0.9900 |
C6C—H6C1 | 0.9900 | C3F—C4F | 1.524 (8) |
C6C—H6C2 | 0.9900 | C3F—H3F1 | 0.9900 |
C7C—C8C | 1.528 (3) | C3F—H3F2 | 0.9900 |
C7C—H7C1 | 0.9900 | C4F—C5F | 1.516 (7) |
C7C—H7C2 | 0.9900 | C4F—H4F1 | 0.9900 |
C8C—C9C | 1.519 (3) | C4F—H4F2 | 0.9900 |
C8C—H8C1 | 0.9900 | C5F—C6F | 1.514 (8) |
C8C—H8C2 | 0.9900 | C5F—H5F1 | 0.9900 |
C9C—C10C | 1.522 (3) | C5F—H5F2 | 0.9900 |
C9C—H9C1 | 0.9900 | C6F—C7F | 1.520 (7) |
C9C—H9C2 | 0.9900 | C6F—H6F1 | 0.9900 |
C10C—C11C | 1.533 (3) | C6F—H6F2 | 0.9900 |
C10C—H10E | 0.9900 | C7F—C8F | 1.522 (7) |
C10C—H10F | 0.9900 | C7F—H7F1 | 0.9900 |
C11C—C12C | 1.491 (3) | C7F—H7F2 | 0.9900 |
C11C—H11E | 0.9900 | C8F—C9F | 1.523 (8) |
C11C—H11F | 0.9900 | C8F—H8F1 | 0.9900 |
C12C—F1C | 1.360 (3) | C8F—H8F2 | 0.9900 |
C12C—F2C | 1.367 (3) | C9F—C10F | 1.508 (7) |
C12C—C13C | 1.543 (3) | C9F—H9F1 | 0.9900 |
C13C—F3C | 1.343 (3) | C9F—H9F2 | 0.9900 |
C13C—F4C | 1.348 (3) | C10F—C11F | 1.515 (7) |
C13C—C14C | 1.553 (8) | C10F—H10K | 0.9900 |
C13C—C14X | 1.557 (9) | C10F—H10L | 0.9900 |
C14C—F5C | 1.337 (7) | C11F—C12F | 1.495 (7) |
C14C—F6C | 1.367 (8) | C11F—H11K | 0.9900 |
C14C—C15C | 1.524 (11) | C11F—H11L | 0.9900 |
C15C—F7C | 1.296 (11) | C12F—F2F | 1.352 (8) |
C15C—F9C | 1.308 (12) | C12F—F1F | 1.361 (7) |
C15C—F8C | 1.332 (9) | C12F—C13F | 1.546 (8) |
C14X—F5C' | 1.334 (8) | C13F—F3F | 1.333 (5) |
C14X—F6C' | 1.341 (9) | C13F—F4F | 1.340 (5) |
C14X—C15X | 1.570 (14) | C13F—C14F | 1.548 (8) |
C15X—F9C' | 1.288 (12) | C14F—F5F | 1.327 (8) |
C15X—F8C' | 1.323 (10) | C14F—F6F | 1.333 (8) |
C15X—F7C' | 1.334 (13) | C14F—C15F | 1.510 (7) |
O1D—C1D | 1.320 (2) | C15F—F9Fii | 1.269 (7) |
O1D—H1D | 0.8400 | C15F—F7F | 1.277 (6) |
O2D—C1D | 1.222 (2) | C15F—F8F | 1.303 (6) |
C1D—C2D | 1.492 (3) | C15F—F9F | 1.316 (6) |
C1A—O1A—H1A | 109.5 | C1D—C2D—C3D | 115.41 (19) |
O2A—C1A—O1A | 123.4 (2) | C1D—C2D—H2D1 | 108.4 |
O2A—C1A—C2A | 124.6 (2) | C3D—C2D—H2D1 | 108.4 |
O1A—C1A—C2A | 112.0 (2) | C1D—C2D—H2D2 | 108.4 |
C1A—C2A—C3A | 116.4 (2) | C3D—C2D—H2D2 | 108.4 |
C1A—C2A—H2A1 | 108.2 | H2D1—C2D—H2D2 | 107.5 |
C3A—C2A—H2A1 | 108.2 | C2D—C3D—C4D | 110.56 (18) |
C1A—C2A—H2A2 | 108.2 | C2D—C3D—H3D1 | 109.5 |
C3A—C2A—H2A2 | 108.2 | C4D—C3D—H3D1 | 109.5 |
H2A1—C2A—H2A2 | 107.3 | C2D—C3D—H3D2 | 109.5 |
C4A—C3A—C2A | 110.93 (19) | C4D—C3D—H3D2 | 109.5 |
C4A—C3A—H3A1 | 109.5 | H3D1—C3D—H3D2 | 108.1 |
C2A—C3A—H3A1 | 109.5 | C5D—C4D—C3D | 114.65 (19) |
C4A—C3A—H3A2 | 109.5 | C5D—C4D—H4D1 | 108.6 |
C2A—C3A—H3A2 | 109.5 | C3D—C4D—H4D1 | 108.6 |
H3A1—C3A—H3A2 | 108.0 | C5D—C4D—H4D2 | 108.6 |
C3A—C4A—C5A | 115.19 (19) | C3D—C4D—H4D2 | 108.6 |
C3A—C4A—H4A1 | 108.5 | H4D1—C4D—H4D2 | 107.6 |
C5A—C4A—H4A1 | 108.5 | C6D—C5D—C4D | 111.84 (19) |
C3A—C4A—H4A2 | 108.5 | C6D—C5D—H5D1 | 109.2 |
C5A—C4A—H4A2 | 108.5 | C4D—C5D—H5D1 | 109.2 |
H4A1—C4A—H4A2 | 107.5 | C6D—C5D—H5D2 | 109.2 |
C6A—C5A—C4A | 112.94 (19) | C4D—C5D—H5D2 | 109.2 |
C6A—C5A—H5A1 | 109.0 | H5D1—C5D—H5D2 | 107.9 |
C4A—C5A—H5A1 | 109.0 | C5D—C6D—C7D | 114.76 (19) |
C6A—C5A—H5A2 | 109.0 | C5D—C6D—H6D1 | 108.6 |
C4A—C5A—H5A2 | 109.0 | C7D—C6D—H6D1 | 108.6 |
H5A1—C5A—H5A2 | 107.8 | C5D—C6D—H6D2 | 108.6 |
C5A—C6A—C7A | 114.61 (19) | C7D—C6D—H6D2 | 108.6 |
C5A—C6A—H6A1 | 108.6 | H6D1—C6D—H6D2 | 107.6 |
C7A—C6A—H6A1 | 108.6 | C6D—C7D—C8D | 112.71 (19) |
C5A—C6A—H6A2 | 108.6 | C6D—C7D—H7D1 | 109.0 |
C7A—C6A—H6A2 | 108.6 | C8D—C7D—H7D1 | 109.0 |
H6A1—C6A—H6A2 | 107.6 | C6D—C7D—H7D2 | 109.0 |
C8A—C7A—C6A | 113.7 (2) | C8D—C7D—H7D2 | 109.0 |
C8A—C7A—H7A1 | 108.8 | H7D1—C7D—H7D2 | 107.8 |
C6A—C7A—H7A1 | 108.8 | C7D—C8D—C9D | 113.59 (19) |
C8A—C7A—H7A2 | 108.8 | C7D—C8D—H8D1 | 108.8 |
C6A—C7A—H7A2 | 108.8 | C9D—C8D—H8D1 | 108.8 |
H7A1—C7A—H7A2 | 107.7 | C7D—C8D—H8D2 | 108.8 |
C9A—C8A—C7A | 114.1 (2) | C9D—C8D—H8D2 | 108.8 |
C9A—C8A—H8A1 | 108.7 | H8D1—C8D—H8D2 | 107.7 |
C7A—C8A—H8A1 | 108.7 | C10D—C9D—C8D | 113.09 (19) |
C9A—C8A—H8A2 | 108.7 | C10D—C9D—H9D1 | 109.0 |
C7A—C8A—H8A2 | 108.7 | C8D—C9D—H9D1 | 109.0 |
H8A1—C8A—H8A2 | 107.6 | C10D—C9D—H9D2 | 109.0 |
C10A—C9A—C8A | 113.6 (2) | C8D—C9D—H9D2 | 109.0 |
C10A—C9A—H9A1 | 108.8 | H9D1—C9D—H9D2 | 107.8 |
C8A—C9A—H9A1 | 108.8 | C9D—C10D—C11D | 111.74 (19) |
C10A—C9A—H9A2 | 108.8 | C9D—C10D—H10G | 109.3 |
C8A—C9A—H9A2 | 108.8 | C11D—C10D—H10G | 109.3 |
H9A1—C9A—H9A2 | 107.7 | C9D—C10D—H10H | 109.3 |
C9A—C10A—C11A | 113.5 (2) | C11D—C10D—H10H | 109.3 |
C9A—C10A—H10A | 108.9 | H10G—C10D—H10H | 107.9 |
C11A—C10A—H10A | 108.9 | C12D—C11D—C10D | 113.23 (19) |
C9A—C10A—H10B | 108.9 | C12D—C11D—H11G | 108.9 |
C11A—C10A—H10B | 108.9 | C10D—C11D—H11G | 108.9 |
H10A—C10A—H10B | 107.7 | C12D—C11D—H11H | 108.9 |
C12A—C11A—C10A | 113.0 (2) | C10D—C11D—H11H | 108.9 |
C12A—C11A—H11A | 109.0 | H11G—C11D—H11H | 107.7 |
C10A—C11A—H11A | 109.0 | F1D—C12D—F2D | 105.81 (18) |
C12A—C11A—H11B | 109.0 | F1D—C12D—C11D | 111.16 (19) |
C10A—C11A—H11B | 109.0 | F2D—C12D—C11D | 110.49 (19) |
H11A—C11A—H11B | 107.8 | F1D—C12D—C13D | 109.0 (4) |
F1A—C12A—F2A | 106.3 (2) | F2D—C12D—C13D | 106.7 (5) |
F1A—C12A—C11A | 109.89 (19) | C11D—C12D—C13D | 113.3 (4) |
F2A—C12A—C11A | 110.59 (19) | F1D—C12D—C13Y | 103.8 (10) |
F1A—C12A—C13A | 107.04 (18) | F2D—C12D—C13Y | 108.0 (12) |
F2A—C12A—C13A | 107.12 (19) | C11D—C12D—C13Y | 116.9 (11) |
C11A—C12A—C13A | 115.5 (2) | F3D—C13D—F4D | 107.6 (9) |
F3A—C13A—F4A | 107.9 (2) | F3D—C13D—C12D | 108.4 (9) |
F3A—C13A—C12A | 108.70 (19) | F4D—C13D—C12D | 108.4 (11) |
F4A—C13A—C12A | 108.05 (19) | F3D—C13D—C14D | 106.1 (7) |
F3A—C13A—C14A | 107.89 (19) | F4D—C13D—C14D | 109.7 (11) |
F4A—C13A—C14A | 107.8 (2) | C12D—C13D—C14D | 116.3 (7) |
C12A—C13A—C14A | 116.3 (2) | F6D—C14D—F5D | 106.4 (5) |
F6A—C14A—F5A | 108.1 (2) | F6D—C14D—C15D | 106.9 (6) |
F6A—C14A—C13A | 110.3 (2) | F5D—C14D—C15D | 107.4 (6) |
F5A—C14A—C13A | 109.2 (2) | F6D—C14D—C13D | 109.3 (6) |
F6A—C14A—C15A | 107.1 (2) | F5D—C14D—C13D | 108.9 (6) |
F5A—C14A—C15A | 106.5 (2) | C15D—C14D—C13D | 117.4 (8) |
C13A—C14A—C15A | 115.4 (2) | F7D—C15D—F9D | 109.2 (9) |
F7A—C15A—F8A | 109.3 (2) | F7D—C15D—F8D | 108.0 (9) |
F7A—C15A—F9A | 107.6 (2) | F9D—C15D—F8D | 107.9 (9) |
F8A—C15A—F9A | 108.2 (2) | F7D—C15D—C14D | 109.7 (9) |
F7A—C15A—C14A | 111.1 (2) | F9D—C15D—C14D | 111.9 (9) |
F8A—C15A—C14A | 111.7 (2) | F8D—C15D—C14D | 110.1 (9) |
F9A—C15A—C14A | 108.8 (2) | F4D'—C13Y—F3D' | 108 (3) |
C1B—O1B—H1B | 109.5 | F4D'—C13Y—C14Y | 101 (3) |
O2B—C1B—O1B | 123.1 (2) | F3D'—C13Y—C14Y | 114 (2) |
O2B—C1B—C2B | 125.6 (2) | F4D'—C13Y—C12D | 106 (3) |
O1B—C1B—C2B | 111.2 (2) | F3D'—C13Y—C12D | 109 (2) |
C1B—C2B—C3B | 115.92 (19) | C14Y—C13Y—C12D | 118 (2) |
C1B—C2B—H2B1 | 108.3 | F6D'—C14Y—F5D' | 113 (2) |
C3B—C2B—H2B1 | 108.3 | F6D'—C14Y—C13Y | 107.2 (16) |
C1B—C2B—H2B2 | 108.3 | F5D'—C14Y—C13Y | 111.3 (18) |
C3B—C2B—H2B2 | 108.3 | F6D'—C14Y—C15Y | 108.4 (19) |
H2B1—C2B—H2B2 | 107.4 | F5D'—C14Y—C15Y | 105.2 (16) |
C2B—C3B—C4B | 110.52 (18) | C13Y—C14Y—C15Y | 112 (2) |
C2B—C3B—H3B1 | 109.5 | F9D'—C15Y—F8D' | 111 (3) |
C4B—C3B—H3B1 | 109.5 | F9D'—C15Y—F7D' | 109 (2) |
C2B—C3B—H3B2 | 109.5 | F8D'—C15Y—F7D' | 105 (2) |
C4B—C3B—H3B2 | 109.5 | F9D'—C15Y—C14Y | 113 (2) |
H3B1—C3B—H3B2 | 108.1 | F8D'—C15Y—C14Y | 114 (2) |
C5B—C4B—C3B | 115.13 (19) | F7D'—C15Y—C14Y | 104 (2) |
C5B—C4B—H4B1 | 108.5 | O2E—C1E—O1E | 123.0 (4) |
C3B—C4B—H4B1 | 108.5 | O2E—C1E—C2E | 123.6 (5) |
C5B—C4B—H4B2 | 108.5 | O1E—C1E—C2E | 113.3 (5) |
C3B—C4B—H4B2 | 108.5 | C1E—C2E—C3E | 115.4 (5) |
H4B1—C4B—H4B2 | 107.5 | C1E—C2E—H2E1 | 108.4 |
C4B—C5B—C6B | 112.77 (19) | C3E—C2E—H2E1 | 108.4 |
C4B—C5B—H5B1 | 109.0 | C1E—C2E—H2E2 | 108.4 |
C6B—C5B—H5B1 | 109.0 | C3E—C2E—H2E2 | 108.4 |
C4B—C5B—H5B2 | 109.0 | H2E1—C2E—H2E2 | 107.5 |
C6B—C5B—H5B2 | 109.0 | C4E—C3E—C2E | 109.9 (5) |
H5B1—C5B—H5B2 | 107.8 | C4E—C3E—H3E1 | 109.7 |
C7B—C6B—C5B | 114.98 (19) | C2E—C3E—H3E1 | 109.7 |
C7B—C6B—H6B1 | 108.5 | C4E—C3E—H3E2 | 109.7 |
C5B—C6B—H6B1 | 108.5 | C2E—C3E—H3E2 | 109.7 |
C7B—C6B—H6B2 | 108.5 | H3E1—C3E—H3E2 | 108.2 |
C5B—C6B—H6B2 | 108.5 | C3E—C4E—C5E | 114.6 (5) |
H6B1—C6B—H6B2 | 107.5 | C3E—C4E—H4E1 | 108.6 |
C6B—C7B—C8B | 113.10 (19) | C5E—C4E—H4E1 | 108.6 |
C6B—C7B—H7B1 | 109.0 | C3E—C4E—H4E2 | 108.6 |
C8B—C7B—H7B1 | 109.0 | C5E—C4E—H4E2 | 108.6 |
C6B—C7B—H7B2 | 109.0 | H4E1—C4E—H4E2 | 107.6 |
C8B—C7B—H7B2 | 109.0 | C6E—C5E—C4E | 111.9 (5) |
H7B1—C7B—H7B2 | 107.8 | C6E—C5E—H5E1 | 109.2 |
C7B—C8B—C9B | 114.43 (19) | C4E—C5E—H5E1 | 109.2 |
C7B—C8B—H8B1 | 108.7 | C6E—C5E—H5E2 | 109.2 |
C9B—C8B—H8B1 | 108.7 | C4E—C5E—H5E2 | 109.2 |
C7B—C8B—H8B2 | 108.7 | H5E1—C5E—H5E2 | 107.9 |
C9B—C8B—H8B2 | 108.7 | C5E—C6E—C7E | 115.9 (6) |
H8B1—C8B—H8B2 | 107.6 | C5E—C6E—H6E1 | 108.3 |
C10B—C9B—C8B | 112.14 (18) | C7E—C6E—H6E1 | 108.3 |
C10B—C9B—H9B1 | 109.2 | C5E—C6E—H6E2 | 108.3 |
C8B—C9B—H9B1 | 109.2 | C7E—C6E—H6E2 | 108.3 |
C10B—C9B—H9B2 | 109.2 | H6E1—C6E—H6E2 | 107.4 |
C8B—C9B—H9B2 | 109.2 | C8E—C7E—C6E | 113.1 (5) |
H9B1—C9B—H9B2 | 107.9 | C8E—C7E—H7E1 | 109.0 |
C9B—C10B—C11B | 112.49 (19) | C6E—C7E—H7E1 | 109.0 |
C9B—C10B—H10C | 109.1 | C8E—C7E—H7E2 | 109.0 |
C11B—C10B—H10C | 109.1 | C6E—C7E—H7E2 | 109.0 |
C9B—C10B—H10D | 109.1 | H7E1—C7E—H7E2 | 107.8 |
C11B—C10B—H10D | 109.1 | C7E—C8E—C9E | 115.1 (6) |
H10C—C10B—H10D | 107.8 | C7E—C8E—H8E1 | 108.5 |
C12B—C11B—C10B | 113.00 (19) | C9E—C8E—H8E1 | 108.5 |
C12B—C11B—H11C | 109.0 | C7E—C8E—H8E2 | 108.5 |
C10B—C11B—H11C | 109.0 | C9E—C8E—H8E2 | 108.5 |
C12B—C11B—H11D | 109.0 | H8E1—C8E—H8E2 | 107.5 |
C10B—C11B—H11D | 109.0 | C10E—C9E—C8E | 112.7 (5) |
H11C—C11B—H11D | 107.8 | C10E—C9E—H9E1 | 109.0 |
F2B—C12B—F1B | 105.42 (18) | C8E—C9E—H9E1 | 109.0 |
F2B—C12B—C11B | 110.92 (19) | C10E—C9E—H9E2 | 109.0 |
F1B—C12B—C11B | 110.86 (19) | C8E—C9E—H9E2 | 109.0 |
F2B—C12B—C13B | 106.99 (17) | H9E1—C9E—H9E2 | 107.8 |
F1B—C12B—C13B | 106.41 (18) | C9E—C10E—C11E | 112.7 (6) |
C11B—C12B—C13B | 115.63 (19) | C9E—C10E—H10I | 109.0 |
F4B—C13B—F3B | 107.73 (18) | C11E—C10E—H10I | 109.0 |
F4B—C13B—C14B | 108.47 (19) | C9E—C10E—H10J | 109.0 |
F3B—C13B—C14B | 107.26 (18) | C11E—C10E—H10J | 109.0 |
F4B—C13B—C12B | 107.84 (18) | H10I—C10E—H10J | 107.8 |
F3B—C13B—C12B | 107.71 (18) | C12E—C11E—C10E | 113.2 (5) |
C14B—C13B—C12B | 117.45 (19) | C12E—C11E—H11I | 108.9 |
F5B—C14B—F6B | 107.76 (19) | C10E—C11E—H11I | 108.9 |
F5B—C14B—C13B | 109.36 (18) | C12E—C11E—H11J | 108.9 |
F6B—C14B—C13B | 109.00 (19) | C10E—C11E—H11J | 108.9 |
F5B—C14B—C15B | 107.14 (19) | H11I—C11E—H11J | 107.8 |
F6B—C14B—C15B | 106.44 (19) | F1E—C12E—F2E | 105.6 (5) |
C13B—C14B—C15B | 116.8 (2) | F1E—C12E—C11E | 110.8 (6) |
F7B—C15B—F9B | 109.3 (2) | F2E—C12E—C11E | 110.4 (6) |
F7B—C15B—F8B | 108.0 (2) | F1E—C12E—C13E | 107.3 (5) |
F9B—C15B—F8B | 108.3 (2) | F2E—C12E—C13E | 107.2 (5) |
F7B—C15B—C14B | 111.3 (2) | C11E—C12E—C13E | 115.1 (6) |
F9B—C15B—C14B | 110.7 (2) | F3E—C13E—F4E | 108.6 (5) |
F8B—C15B—C14B | 109.0 (2) | F3E—C13E—C12E | 108.2 (5) |
C1C—O1C—H1C | 109.5 | F4E—C13E—C12E | 108.1 (5) |
O2C—C1C—O1C | 123.5 (2) | F3E—C13E—C14E | 107.4 (5) |
O2C—C1C—C2C | 124.4 (2) | F4E—C13E—C14E | 107.8 (5) |
O1C—C1C—C2C | 112.2 (2) | C12E—C13E—C14E | 116.5 (6) |
C1C—C2C—C3C | 115.58 (19) | F6E—C14E—F5E | 108.5 (5) |
C1C—C2C—H2C1 | 108.4 | F6E—C14E—C15E | 108.7 (5) |
C3C—C2C—H2C1 | 108.4 | F5E—C14E—C15E | 106.5 (5) |
C1C—C2C—H2C2 | 108.4 | F6E—C14E—C13E | 109.3 (5) |
C3C—C2C—H2C2 | 108.4 | F5E—C14E—C13E | 107.8 (5) |
H2C1—C2C—H2C2 | 107.4 | C15E—C14E—C13E | 115.8 (5) |
C2C—C3C—C4C | 110.61 (18) | F9E—C15E—F8E | 110.4 (6) |
C2C—C3C—H3C1 | 109.5 | F9E—C15E—F7E | 108.7 (6) |
C4C—C3C—H3C1 | 109.5 | F8E—C15E—F7E | 107.6 (6) |
C2C—C3C—H3C2 | 109.5 | F9E—C15E—C14E | 111.7 (5) |
C4C—C3C—H3C2 | 109.5 | F8E—C15E—C14E | 111.0 (5) |
H3C1—C3C—H3C2 | 108.1 | F7E—C15E—C14E | 107.3 (6) |
C5C—C4C—C3C | 114.95 (19) | C1F—O1F—H1F | 109.5 |
C5C—C4C—H4C1 | 108.5 | O2F—C1F—O1F | 124.1 (6) |
C3C—C4C—H4C1 | 108.5 | O2F—C1F—C2F | 124.5 (6) |
C5C—C4C—H4C2 | 108.5 | O1F—C1F—C2F | 111.4 (6) |
C3C—C4C—H4C2 | 108.5 | C1F—C2F—C3F | 115.5 (6) |
H4C1—C4C—H4C2 | 107.5 | C1F—C2F—H2F1 | 108.4 |
C4C—C5C—C6C | 112.60 (19) | C3F—C2F—H2F1 | 108.4 |
C4C—C5C—H5C1 | 109.1 | C1F—C2F—H2F2 | 108.4 |
C6C—C5C—H5C1 | 109.1 | C3F—C2F—H2F2 | 108.4 |
C4C—C5C—H5C2 | 109.1 | H2F1—C2F—H2F2 | 107.5 |
C6C—C5C—H5C2 | 109.1 | C2F—C3F—C4F | 111.1 (5) |
H5C1—C5C—H5C2 | 107.8 | C2F—C3F—H3F1 | 109.4 |
C7C—C6C—C5C | 114.9 (2) | C4F—C3F—H3F1 | 109.4 |
C7C—C6C—H6C1 | 108.5 | C2F—C3F—H3F2 | 109.4 |
C5C—C6C—H6C1 | 108.5 | C4F—C3F—H3F2 | 109.4 |
C7C—C6C—H6C2 | 108.5 | H3F1—C3F—H3F2 | 108.0 |
C5C—C6C—H6C2 | 108.5 | C5F—C4F—C3F | 116.3 (6) |
H6C1—C6C—H6C2 | 107.5 | C5F—C4F—H4F1 | 108.2 |
C6C—C7C—C8C | 113.5 (2) | C3F—C4F—H4F1 | 108.2 |
C6C—C7C—H7C1 | 108.9 | C5F—C4F—H4F2 | 108.2 |
C8C—C7C—H7C1 | 108.9 | C3F—C4F—H4F2 | 108.2 |
C6C—C7C—H7C2 | 108.9 | H4F1—C4F—H4F2 | 107.4 |
C8C—C7C—H7C2 | 108.9 | C6F—C5F—C4F | 113.7 (6) |
H7C1—C7C—H7C2 | 107.7 | C6F—C5F—H5F1 | 108.8 |
C9C—C8C—C7C | 113.5 (2) | C4F—C5F—H5F1 | 108.8 |
C9C—C8C—H8C1 | 108.9 | C6F—C5F—H5F2 | 108.8 |
C7C—C8C—H8C1 | 108.9 | C4F—C5F—H5F2 | 108.8 |
C9C—C8C—H8C2 | 108.9 | H5F1—C5F—H5F2 | 107.7 |
C7C—C8C—H8C2 | 108.9 | C5F—C6F—C7F | 115.5 (6) |
H8C1—C8C—H8C2 | 107.7 | C5F—C6F—H6F1 | 108.4 |
C8C—C9C—C10C | 113.8 (2) | C7F—C6F—H6F1 | 108.4 |
C8C—C9C—H9C1 | 108.8 | C5F—C6F—H6F2 | 108.4 |
C10C—C9C—H9C1 | 108.8 | C7F—C6F—H6F2 | 108.4 |
C8C—C9C—H9C2 | 108.8 | H6F1—C6F—H6F2 | 107.5 |
C10C—C9C—H9C2 | 108.8 | C6F—C7F—C8F | 113.4 (5) |
H9C1—C9C—H9C2 | 107.7 | C6F—C7F—H7F1 | 108.9 |
C9C—C10C—C11C | 111.7 (2) | C8F—C7F—H7F1 | 108.9 |
C9C—C10C—H10E | 109.3 | C6F—C7F—H7F2 | 108.9 |
C11C—C10C—H10E | 109.3 | C8F—C7F—H7F2 | 108.9 |
C9C—C10C—H10F | 109.3 | H7F1—C7F—H7F2 | 107.7 |
C11C—C10C—H10F | 109.3 | C7F—C8F—C9F | 113.4 (6) |
H10E—C10C—H10F | 107.9 | C7F—C8F—H8F1 | 108.9 |
C12C—C11C—C10C | 113.1 (2) | C9F—C8F—H8F1 | 108.9 |
C12C—C11C—H11E | 109.0 | C7F—C8F—H8F2 | 108.9 |
C10C—C11C—H11E | 109.0 | C9F—C8F—H8F2 | 108.9 |
C12C—C11C—H11F | 109.0 | H8F1—C8F—H8F2 | 107.7 |
C10C—C11C—H11F | 109.0 | C10F—C9F—C8F | 113.8 (6) |
H11E—C11C—H11F | 107.8 | C10F—C9F—H9F1 | 108.8 |
F1C—C12C—F2C | 105.5 (2) | C8F—C9F—H9F1 | 108.8 |
F1C—C12C—C11C | 110.8 (2) | C10F—C9F—H9F2 | 108.8 |
F2C—C12C—C11C | 110.9 (2) | C8F—C9F—H9F2 | 108.8 |
F1C—C12C—C13C | 106.8 (2) | H9F1—C9F—H9F2 | 107.7 |
F2C—C12C—C13C | 107.1 (2) | C9F—C10F—C11F | 112.8 (6) |
C11C—C12C—C13C | 115.1 (2) | C9F—C10F—H10K | 109.0 |
F3C—C13C—F4C | 107.2 (2) | C11F—C10F—H10K | 109.0 |
F3C—C13C—C12C | 108.2 (2) | C9F—C10F—H10L | 109.0 |
F4C—C13C—C12C | 108.2 (2) | C11F—C10F—H10L | 109.0 |
F3C—C13C—C14C | 96.9 (3) | H10K—C10F—H10L | 107.8 |
F4C—C13C—C14C | 116.0 (4) | C12F—C11F—C10F | 113.6 (5) |
C12C—C13C—C14C | 118.9 (4) | C12F—C11F—H11K | 108.8 |
F3C—C13C—C14X | 118.1 (4) | C10F—C11F—H11K | 108.8 |
F4C—C13C—C14X | 99.2 (3) | C12F—C11F—H11L | 108.8 |
C12C—C13C—C14X | 114.9 (4) | C10F—C11F—H11L | 108.8 |
F5C—C14C—F6C | 106.9 (7) | H11K—C11F—H11L | 107.7 |
F5C—C14C—C15C | 109.2 (7) | F2F—C12F—F1F | 105.6 (5) |
F6C—C14C—C15C | 106.5 (6) | F2F—C12F—C11F | 110.8 (6) |
F5C—C14C—C13C | 103.9 (5) | F1F—C12F—C11F | 110.2 (5) |
F6C—C14C—C13C | 111.8 (5) | F2F—C12F—C13F | 108.0 (5) |
C15C—C14C—C13C | 118.0 (7) | F1F—C12F—C13F | 107.2 (5) |
F7C—C15C—F9C | 109.0 (9) | C11F—C12F—C13F | 114.6 (5) |
F7C—C15C—F8C | 109.5 (10) | F3F—C13F—F4F | 107.8 (5) |
F9C—C15C—F8C | 108.1 (9) | F3F—C13F—C12F | 108.9 (4) |
F7C—C15C—C14C | 111.2 (9) | F4F—C13F—C12F | 108.4 (4) |
F9C—C15C—C14C | 109.6 (9) | F3F—C13F—C14F | 107.6 (5) |
F8C—C15C—C14C | 109.4 (8) | F4F—C13F—C14F | 107.4 (5) |
F5C'—C14X—F6C' | 108.6 (8) | C12F—C13F—C14F | 116.5 (5) |
F5C'—C14X—C13C | 105.8 (6) | F5F—C14F—F6F | 107.9 (7) |
F6C'—C14X—C13C | 116.5 (6) | F5F—C14F—C15F | 107.2 (6) |
F5C'—C14X—C15X | 105.4 (7) | F6F—C14F—C15F | 106.6 (6) |
F6C'—C14X—C15X | 105.4 (7) | F5F—C14F—C13F | 107.7 (6) |
C13C—C14X—C15X | 114.4 (8) | F6F—C14F—C13F | 109.2 (6) |
F9C'—C15X—F8C' | 107.8 (11) | C15F—C14F—C13F | 117.8 (6) |
F9C'—C15X—F7C' | 110.5 (11) | F9Fii—C15F—F7F | 74.7 (4) |
F8C'—C15X—F7C' | 107.4 (9) | F9Fii—C15F—F8F | 91.2 (4) |
F9C'—C15X—C14X | 113.0 (11) | F7F—C15F—F8F | 107.3 (6) |
F8C'—C15X—C14X | 109.5 (9) | F7F—C15F—F9F | 109.2 (5) |
F7C'—C15X—C14X | 108.6 (9) | F8F—C15F—F9F | 106.1 (5) |
C1D—O1D—H1D | 109.5 | F9Fii—C15F—C14F | 150.9 (6) |
O2D—C1D—O1D | 123.3 (2) | F7F—C15F—C14F | 112.8 (5) |
O2D—C1D—C2D | 124.3 (2) | F8F—C15F—C14F | 111.6 (5) |
O1D—C1D—C2D | 112.4 (2) | F9F—C15F—C14F | 109.5 (5) |
O2A—C1A—C2A—C3A | 1.2 (3) | C2D—C3D—C4D—C5D | 178.36 (19) |
O1A—C1A—C2A—C3A | −178.60 (19) | C3D—C4D—C5D—C6D | 179.41 (19) |
C1A—C2A—C3A—C4A | 176.08 (19) | C4D—C5D—C6D—C7D | 176.15 (19) |
C2A—C3A—C4A—C5A | 172.77 (19) | C5D—C6D—C7D—C8D | −176.3 (2) |
C3A—C4A—C5A—C6A | −177.37 (19) | C6D—C7D—C8D—C9D | 176.66 (19) |
C4A—C5A—C6A—C7A | 170.13 (19) | C7D—C8D—C9D—C10D | −173.15 (19) |
C5A—C6A—C7A—C8A | −177.17 (19) | C8D—C9D—C10D—C11D | 177.21 (19) |
C6A—C7A—C8A—C9A | 174.5 (2) | C9D—C10D—C11D—C12D | −173.6 (2) |
C7A—C8A—C9A—C10A | −179.31 (19) | C10D—C11D—C12D—F1D | 58.4 (3) |
C8A—C9A—C10A—C11A | 175.6 (2) | C10D—C11D—C12D—F2D | −58.8 (3) |
C9A—C10A—C11A—C12A | −178.6 (2) | C10D—C11D—C12D—C13D | −178.4 (5) |
C10A—C11A—C12A—F1A | 59.8 (3) | C10D—C11D—C12D—C13Y | 177.2 (13) |
C10A—C11A—C12A—F2A | −57.2 (3) | F1D—C12D—C13D—F3D | 76.0 (7) |
C10A—C11A—C12A—C13A | −179.0 (2) | F2D—C12D—C13D—F3D | −170.2 (6) |
F1A—C12A—C13A—F3A | 59.5 (3) | C11D—C12D—C13D—F3D | −48.4 (8) |
F2A—C12A—C13A—F3A | 173.12 (19) | C13Y—C12D—C13D—F3D | 85 (18) |
C11A—C12A—C13A—F3A | −63.2 (3) | F1D—C12D—C13D—F4D | −167.6 (9) |
F1A—C12A—C13A—F4A | 176.35 (19) | F2D—C12D—C13D—F4D | −53.8 (10) |
F2A—C12A—C13A—F4A | −70.0 (2) | C11D—C12D—C13D—F4D | 68.1 (11) |
C11A—C12A—C13A—F4A | 53.6 (3) | F1D—C12D—C13D—C14D | −43.4 (9) |
F1A—C12A—C13A—C14A | −62.4 (3) | F2D—C12D—C13D—C14D | 70.4 (9) |
F2A—C12A—C13A—C14A | 51.2 (3) | C11D—C12D—C13D—C14D | −167.8 (6) |
C11A—C12A—C13A—C14A | 174.9 (2) | F3D—C13D—C14D—F6D | −49.5 (9) |
F3A—C13A—C14A—F6A | −70.3 (3) | F4D—C13D—C14D—F6D | −165.4 (10) |
F4A—C13A—C14A—F6A | 173.39 (19) | C12D—C13D—C14D—F6D | 71.1 (9) |
C12A—C13A—C14A—F6A | 52.0 (3) | F3D—C13D—C14D—F5D | −165.3 (8) |
F3A—C13A—C14A—F5A | 171.04 (19) | F4D—C13D—C14D—F5D | 78.8 (11) |
F4A—C13A—C14A—F5A | 54.8 (3) | C12D—C13D—C14D—F5D | −44.7 (10) |
C12A—C13A—C14A—F5A | −66.6 (3) | F3D—C13D—C14D—C15D | 72.4 (11) |
F3A—C13A—C14A—C15A | 51.2 (3) | F4D—C13D—C14D—C15D | −43.5 (13) |
F4A—C13A—C14A—C15A | −65.1 (3) | C12D—C13D—C14D—C15D | −167.0 (8) |
C12A—C13A—C14A—C15A | 173.6 (2) | F6D—C14D—C15D—F7D | 73.0 (10) |
F6A—C14A—C15A—F7A | 56.4 (3) | F5D—C14D—C15D—F7D | −173.2 (8) |
F5A—C14A—C15A—F7A | 171.9 (2) | C13D—C14D—C15D—F7D | −50.1 (12) |
C13A—C14A—C15A—F7A | −66.8 (3) | F6D—C14D—C15D—F9D | −48.4 (10) |
F6A—C14A—C15A—F8A | 178.8 (2) | F5D—C14D—C15D—F9D | 65.4 (10) |
F5A—C14A—C15A—F8A | −65.8 (3) | C13D—C14D—C15D—F9D | −171.5 (8) |
C13A—C14A—C15A—F8A | 55.5 (3) | F6D—C14D—C15D—F8D | −168.3 (7) |
F6A—C14A—C15A—F9A | −61.9 (3) | F5D—C14D—C15D—F8D | −54.5 (10) |
F5A—C14A—C15A—F9A | 53.6 (3) | C13D—C14D—C15D—F8D | 68.6 (11) |
C13A—C14A—C15A—F9A | 174.9 (2) | F1D—C12D—C13Y—F4D' | 179 (2) |
O2B—C1B—C2B—C3B | 7.9 (3) | F2D—C12D—C13Y—F4D' | −69 (3) |
O1B—C1B—C2B—C3B | −172.5 (2) | C11D—C12D—C13Y—F4D' | 56 (3) |
C1B—C2B—C3B—C4B | −177.22 (19) | F1D—C12D—C13Y—F3D' | 62.9 (19) |
C2B—C3B—C4B—C5B | −178.02 (19) | F2D—C12D—C13Y—F3D' | 174.9 (16) |
C3B—C4B—C5B—C6B | −178.05 (19) | C11D—C12D—C13Y—F3D' | −60 (2) |
C4B—C5B—C6B—C7B | 179.83 (19) | F1D—C12D—C13Y—C14Y | −69 (2) |
C5B—C6B—C7B—C8B | 178.49 (19) | F2D—C12D—C13Y—C14Y | 43 (2) |
C6B—C7B—C8B—C9B | 178.77 (19) | C11D—C12D—C13Y—C14Y | 168.5 (15) |
C7B—C8B—C9B—C10B | 175.61 (18) | F4D'—C13Y—C14Y—F6D' | 177 (3) |
C8B—C9B—C10B—C11B | −178.50 (19) | F3D'—C13Y—C14Y—F6D' | −68 (3) |
C9B—C10B—C11B—C12B | 176.44 (19) | C12D—C13Y—C14Y—F6D' | 62 (3) |
C10B—C11B—C12B—F2B | −54.9 (3) | F4D'—C13Y—C14Y—F5D' | 53 (3) |
C10B—C11B—C12B—F1B | 61.9 (2) | F3D'—C13Y—C14Y—F5D' | 169 (2) |
C10B—C11B—C12B—C13B | −176.89 (19) | C12D—C13Y—C14Y—F5D' | −62 (3) |
F2B—C12B—C13B—F4B | −56.2 (2) | F4D'—C13Y—C14Y—C15Y | −64 (3) |
F1B—C12B—C13B—F4B | −168.52 (17) | F3D'—C13Y—C14Y—C15Y | 51 (3) |
C11B—C12B—C13B—F4B | 67.9 (2) | C12D—C13Y—C14Y—C15Y | −179 (2) |
F2B—C12B—C13B—F3B | −172.22 (17) | F6D'—C14Y—C15Y—F9D' | −177 (2) |
F1B—C12B—C13B—F3B | 75.5 (2) | F5D'—C14Y—C15Y—F9D' | −56 (3) |
C11B—C12B—C13B—F3B | −48.1 (3) | C13Y—C14Y—C15Y—F9D' | 65 (3) |
F2B—C12B—C13B—C14B | 66.7 (3) | F6D'—C14Y—C15Y—F8D' | 54 (3) |
F1B—C12B—C13B—C14B | −45.7 (3) | F5D'—C14Y—C15Y—F8D' | 175 (2) |
C11B—C12B—C13B—C14B | −169.2 (2) | C13Y—C14Y—C15Y—F8D' | −64 (3) |
F4B—C13B—C14B—F5B | 77.0 (2) | F6D'—C14Y—C15Y—F7D' | −59 (3) |
F3B—C13B—C14B—F5B | −166.90 (17) | F5D'—C14Y—C15Y—F7D' | 62 (2) |
C12B—C13B—C14B—F5B | −45.5 (3) | C13Y—C14Y—C15Y—F7D' | −177.2 (19) |
F4B—C13B—C14B—F6B | −165.44 (17) | O2E—C1E—C2E—C3E | −1.5 (13) |
F3B—C13B—C14B—F6B | −49.3 (2) | O1E—C1E—C2E—C3E | −178.8 (7) |
C12B—C13B—C14B—F6B | 72.0 (2) | C1E—C2E—C3E—C4E | 176.5 (7) |
F4B—C13B—C14B—C15B | −44.8 (3) | C2E—C3E—C4E—C5E | −177.7 (8) |
F3B—C13B—C14B—C15B | 71.3 (3) | C3E—C4E—C5E—C6E | 176.4 (6) |
C12B—C13B—C14B—C15B | −167.4 (2) | C4E—C5E—C6E—C7E | 174.0 (8) |
F5B—C14B—C15B—F7B | −56.5 (3) | C5E—C6E—C7E—C8E | −178.4 (7) |
F6B—C14B—C15B—F7B | −171.57 (19) | C6E—C7E—C8E—C9E | 176.1 (8) |
C13B—C14B—C15B—F7B | 66.5 (3) | C7E—C8E—C9E—C10E | −176.5 (8) |
F5B—C14B—C15B—F9B | −178.3 (2) | C8E—C9E—C10E—C11E | 176.7 (7) |
F6B—C14B—C15B—F9B | 66.6 (3) | C9E—C10E—C11E—C12E | −178.5 (8) |
C13B—C14B—C15B—F9B | −55.3 (3) | C10E—C11E—C12E—F1E | 55.5 (9) |
F5B—C14B—C15B—F8B | 62.6 (3) | C10E—C11E—C12E—F2E | −61.1 (9) |
F6B—C14B—C15B—F8B | −52.5 (3) | C10E—C11E—C12E—C13E | 177.5 (6) |
C13B—C14B—C15B—F8B | −174.5 (2) | F1E—C12E—C13E—F3E | 173.4 (5) |
O2C—C1C—C2C—C3C | 8.3 (3) | F2E—C12E—C13E—F3E | −73.6 (6) |
O1C—C1C—C2C—C3C | −172.8 (2) | C11E—C12E—C13E—F3E | 49.5 (9) |
C1C—C2C—C3C—C4C | −174.79 (19) | F1E—C12E—C13E—F4E | 56.0 (6) |
C2C—C3C—C4C—C5C | 178.52 (19) | F2E—C12E—C13E—F4E | 169.0 (5) |
C3C—C4C—C5C—C6C | −178.47 (19) | C11E—C12E—C13E—F4E | −67.8 (8) |
C4C—C5C—C6C—C7C | −176.4 (2) | F1E—C12E—C13E—C14E | −65.5 (7) |
C5C—C6C—C7C—C8C | 178.1 (2) | F2E—C12E—C13E—C14E | 47.5 (7) |
C6C—C7C—C8C—C9C | −176.5 (2) | C11E—C12E—C13E—C14E | 170.6 (7) |
C7C—C8C—C9C—C10C | 175.8 (2) | F3E—C13E—C14E—F6E | 170.2 (4) |
C8C—C9C—C10C—C11C | −177.8 (2) | F4E—C13E—C14E—F6E | −73.0 (6) |
C9C—C10C—C11C—C12C | 176.5 (2) | C12E—C13E—C14E—F6E | 48.7 (8) |
C10C—C11C—C12C—F1C | −58.3 (3) | F3E—C13E—C14E—F5E | 52.5 (6) |
C10C—C11C—C12C—F2C | 58.6 (3) | F4E—C13E—C14E—F5E | 169.3 (4) |
C10C—C11C—C12C—C13C | −179.6 (2) | C12E—C13E—C14E—F5E | −69.0 (7) |
F1C—C12C—C13C—F3C | −70.9 (3) | F3E—C13E—C14E—C15E | −66.6 (7) |
F2C—C12C—C13C—F3C | 176.39 (19) | F4E—C13E—C14E—C15E | 50.2 (7) |
C11C—C12C—C13C—F3C | 52.5 (3) | C12E—C13E—C14E—C15E | 171.9 (6) |
F1C—C12C—C13C—F4C | 173.2 (2) | F6E—C14E—C15E—F9E | 179.7 (5) |
F2C—C12C—C13C—F4C | 60.5 (3) | F5E—C14E—C15E—F9E | −63.6 (7) |
C11C—C12C—C13C—F4C | −63.3 (3) | C13E—C14E—C15E—F9E | 56.2 (8) |
F1C—C12C—C13C—C14C | 38.1 (4) | F6E—C14E—C15E—F8E | 56.1 (7) |
F2C—C12C—C13C—C14C | −74.6 (4) | F5E—C14E—C15E—F8E | 172.8 (5) |
C11C—C12C—C13C—C14C | 161.6 (4) | C13E—C14E—C15E—F8E | −67.4 (7) |
F1C—C12C—C13C—C14X | 63.4 (4) | F6E—C14E—C15E—F7E | −61.2 (7) |
F2C—C12C—C13C—C14X | −49.3 (4) | F5E—C14E—C15E—F7E | 55.5 (7) |
C11C—C12C—C13C—C14X | −173.1 (4) | C13E—C14E—C15E—F7E | 175.3 (6) |
F3C—C13C—C14C—F5C | 161.2 (5) | O2F—C1F—C2F—C3F | 1.8 (18) |
F4C—C13C—C14C—F5C | −85.8 (6) | O1F—C1F—C2F—C3F | −177.9 (12) |
C12C—C13C—C14C—F5C | 45.9 (7) | C1F—C2F—C3F—C4F | −173.7 (8) |
C14X—C13C—C14C—F5C | −39.8 (12) | C2F—C3F—C4F—C5F | −174.3 (8) |
F3C—C13C—C14C—F6C | 46.3 (5) | C3F—C4F—C5F—C6F | 178.4 (7) |
F4C—C13C—C14C—F6C | 159.3 (4) | C4F—C5F—C6F—C7F | −176.6 (8) |
C12C—C13C—C14C—F6C | −69.0 (6) | C5F—C6F—C7F—C8F | 176.9 (8) |
C14X—C13C—C14C—F6C | −154.8 (19) | C6F—C7F—C8F—C9F | −174.7 (7) |
F3C—C13C—C14C—C15C | −77.7 (6) | C7F—C8F—C9F—C10F | 176.4 (7) |
F4C—C13C—C14C—C15C | 35.2 (7) | C8F—C9F—C10F—C11F | −176.4 (6) |
C12C—C13C—C14C—C15C | 167.0 (6) | C9F—C10F—C11F—C12F | −179.5 (6) |
C14X—C13C—C14C—C15C | 81.2 (17) | C10F—C11F—C12F—F2F | 59.8 (7) |
F5C—C14C—C15C—F7C | 175.5 (8) | C10F—C11F—C12F—F1F | −56.7 (7) |
F6C—C14C—C15C—F7C | −69.4 (10) | C10F—C11F—C12F—C13F | −177.7 (5) |
C13C—C14C—C15C—F7C | 57.3 (10) | F2F—C12F—C13F—F3F | −171.5 (5) |
F5C—C14C—C15C—F9C | −63.9 (9) | F1F—C12F—C13F—F3F | −58.1 (6) |
F6C—C14C—C15C—F9C | 51.2 (9) | C11F—C12F—C13F—F3F | 64.5 (7) |
C13C—C14C—C15C—F9C | 177.8 (6) | F2F—C12F—C13F—F4F | 71.6 (6) |
F5C—C14C—C15C—F8C | 54.5 (12) | F1F—C12F—C13F—F4F | −175.0 (5) |
F6C—C14C—C15C—F8C | 169.6 (8) | C11F—C12F—C13F—F4F | −52.4 (7) |
C13C—C14C—C15C—F8C | −63.8 (11) | F2F—C12F—C13F—C14F | −49.6 (7) |
F3C—C13C—C14X—F5C' | 61.6 (8) | F1F—C12F—C13F—C14F | 63.8 (7) |
F4C—C13C—C14X—F5C' | 176.8 (6) | C11F—C12F—C13F—C14F | −173.6 (6) |
C12C—C13C—C14X—F5C' | −68.1 (7) | F3F—C13F—C14F—F5F | 65.1 (6) |
F3C—C13C—C14X—F6C' | −177.6 (5) | F4F—C13F—C14F—F5F | −179.1 (5) |
F4C—C13C—C14X—F6C' | −62.3 (7) | C12F—C13F—C14F—F5F | −57.4 (8) |
C12C—C13C—C14X—F6C' | 52.7 (7) | F3F—C13F—C14F—F6F | −177.9 (5) |
F3C—C13C—C14X—C15X | −54.0 (7) | F4F—C13F—C14F—F6F | −62.2 (6) |
F4C—C13C—C14X—C15X | 61.3 (6) | C12F—C13F—C14F—F6F | 59.5 (7) |
C12C—C13C—C14X—C15X | 176.3 (5) | F3F—C13F—C14F—C15F | −56.2 (7) |
F5C'—C14X—C15X—F9C' | −69.7 (13) | F4F—C13F—C14F—C15F | 59.6 (7) |
F6C'—C14X—C15X—F9C' | 175.5 (9) | C12F—C13F—C14F—C15F | −178.7 (5) |
C13C—C14X—C15X—F9C' | 46.1 (12) | F5F—C14F—C15F—F7F | −61.4 (8) |
F5C'—C14X—C15X—F8C' | 170.2 (9) | F6F—C14F—C15F—F7F | −176.7 (6) |
F6C'—C14X—C15X—F8C' | 55.3 (11) | C13F—C14F—C15F—F7F | 60.2 (8) |
C13C—C14X—C15X—F8C' | −74.0 (10) | F5F—C14F—C15F—F8F | 177.7 (6) |
F5C'—C14X—C15X—F7C' | 53.2 (10) | F6F—C14F—C15F—F8F | 62.4 (8) |
F6C'—C14X—C15X—F7C' | −61.6 (9) | C13F—C14F—C15F—F8F | −60.7 (8) |
C13C—C14X—C15X—F7C' | 169.1 (6) | F5F—C14F—C15F—F9F | 60.5 (8) |
O2D—C1D—C2D—C3D | −5.4 (3) | F6F—C14F—C15F—F9F | −54.9 (8) |
O1D—C1D—C2D—C3D | 175.8 (2) | C13F—C14F—C15F—F9F | −178.0 (6) |
C1D—C2D—C3D—C4D | 172.85 (19) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x−3, −y+2, −z. |
Experimental details
Crystal data | |
Chemical formula | C15H21F9O2 |
Mr | 404.32 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 90 |
a, b, c (Å) | 11.253 (2), 13.750 (2), 29.289 (6) |
α, β, γ (°) | 78.01 (2), 89.72 (2), 81.16 (2) |
V (Å3) | 4378.7 (14) |
Z | 10 |
Radiation type | Mo Kα |
µ (mm−1) | 0.16 |
Crystal size (mm) | 0.45 × 0.20 × 0.03 |
Data collection | |
Diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | Multi-scan DENZO-SMN (Otwinowski & Minor, 1997) |
Tmin, Tmax | 0.93, 1.00 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 30811, 15437, 8076 |
Rint | 0.067 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.050, 0.107, 0.97 |
No. of reflections | 15437 |
No. of parameters | 1565 |
No. of restraints | 1355 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.33, −0.28 |
Computer programs: COLLECT (Nonius, 1998), SCALEPACK (Otwinowski & Minor, 1997), DENZO-SMN (Otwinowski & Minor, 1997), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), XP in Siemens SHELXTL (Sheldrick, 1994); Mercury (Bruno et al., 2002), SHELX97-2 (Sheldrick, 1997) and local procedures.
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register