Acta Cryst. (2007). E63, m2144 [ doi:10.1107/S1600536807033533 ]
![[mu]](/logos/entities/mu_rmgif.gif)
-fluorido-bis{tris[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethanolato-![[kappa]](/logos/entities/kappa_rmgif.gif)
O]aluminate(III)}The metathesis reaction of Ag[(RO)3Al-F-Al(OR)3] and n-Bu4NBr in CH2Cl2 yields nearly quantitatively n-Bu4N+.[(RO)3Al-F-Al(OR)3]- [with R = C(CF3)3)] or (C16H36N)[Al2(C4F9O)6F]. In the asymmetric unit, two entire cations and four half-anions (one is disordered over two positions) are found. The intramolecular distances are comparable to those found in other n-Bu4N+ or [(RO)3Al-F-Al(OR)3]- salts. Only weak interactions outside the sum of the van der Waals radii [r(F + H) = 2.6 Å] are found between the cations and anions. The title compound is considerably soluble in CH2Cl2, which makes this salt a possible candidate as supporting electrolyte for electrochemical applications in nonpolar solvents. In addition, the [(RO)3Al-F-Al(OR)3]- anion is very stable against oxidation. Two CF3 groups of one anion are disordered over two positions; the site occupancy ratios are 0.64:0.36 and 0.78:0.22.
Solid [Ag(CH2Cl2)][(RO)3Al—F—Al(OR)3] (0.566 g, 0.34 mmol) and solid [n-Bu4N]Br (0.109 g, 0.34 mmol) were weighed into a two-bulb frit plate Schlenk vessel equipped with two J. Young valves. CH2Cl2 (15 ml) was added on this solid mixture and the resulting colorless solution above the white precipitate (AgBr) was stirred for a few minutest at r.t.. The suspension was filtered, the filtrate was highly concentrated and stored for a few days at -30°C for crystallization. Colourless crystalline plates of I were isolated (yield: 86%).
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R– factors based on ALL data will be even larger. Refinement for su_max up to <0.001 was not possible even after many cycles due to disorder. All H atoms were positioned geometrically and refined using a riding model, with C—H distances of 0.98 \%A for methyl H atoms and 0.99 \%A for methylene H atoms, and with Uĩso~(H) = 1.5U~eq~(C) for methyl H atoms and 1.2U~eq~(C) for methylene H atoms. The disordered positions of the CF3 groups of oneanion have been refined against each other using two free variables.
Data collection: XPOSE (Stoe & Cie, 2003); cell refinement: CELL (Stoe & Cie, 2003); data reduction: X-RED (Stoe & Cie, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Crystal Impact, 2006); software used to prepare material for publication: SHELXL97.
![[Figure 1]](./lx2013fig1thm.gif)
| Fig. 1. A unit of [{(CF~3~)~3~CO}~3Ãl—F—Al{OC(CF~3~)~3~}~3~)]^-^ in I with displacement ellipsoids are drawn at the 25% probability level. [Symmetry code: (i) 1 - x, 1 - y, -z.] |
| (C16H36N)[Al2(C4F9O)6F] | Z = 4 |
| Mr = 1725.66 | F(000) = 3408 |
| Triclinic, P1 | Dx = 1.873 Mg m−3 |
| Hall symbol: -p 1 | Mo Kα radiation, λ = 0.71073 Å |
| a = 12.822 (3) Å | Cell parameters from 5000 reflections |
| b = 19.230 (4) Å | θ = 1.5–26.0° |
| c = 24.871 (5) Å | µ = 0.26 mm−1 |
| α = 88.35 (3)° | T = 140 K |
| β = 86.72 (3)° | Plate, colourless |
| γ = 89.21 (3)° | 0.5 × 0.5 × 0.2 mm |
| V = 6119 (2) Å3 |
| Stoe IPDS II diffractometer | 16301 reflections with I > 2σ(I) |
| Radiation source: fine-focus sealed tube | Rint = 0.041 |
| graphite | θmax = 26.0°, θmin = 1.6° |
| φ scans | h = −15→15 |
| 55213 measured reflections | k = −23→23 |
| 23694 independent reflections | l = −30→30 |
| 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)] = 0.075 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.216 | H-atom parameters constrained |
| S = 1.06 | w = 1/[σ2(Fo2) + (0.105P)2 + 10.4575P] where P = (Fo2 + 2Fc2)/3 |
| 23694 reflections | (Δ/σ)max = 0.001 |
| 2215 parameters | Δρmax = 1.48 e Å−3 |
| 149 restraints | Δρmin = −1.38 e Å−3 |
| (C16H36N)[Al2(C4F9O)6F] | γ = 89.21 (3)° |
| Mr = 1725.66 | V = 6119 (2) Å3 |
| Triclinic, P1 | Z = 4 |
| a = 12.822 (3) Å | Mo Kα radiation |
| b = 19.230 (4) Å | µ = 0.26 mm−1 |
| c = 24.871 (5) Å | T = 140 K |
| α = 88.35 (3)° | 0.5 × 0.5 × 0.2 mm |
| β = 86.72 (3)° |
| Stoe IPDS II diffractometer | 16301 reflections with I > 2σ(I) |
| 55213 measured reflections | Rint = 0.041 |
| 23694 independent reflections | θmax = 26.0° |
| R[F2 > 2σ(F2)] = 0.075 | w = 1/[σ2(Fo2) + (0.105P)2 + 10.4575P] where P = (Fo2 + 2Fc2)/3 |
| wR(F2) = 0.216 | Δρmax = 1.48 e Å−3 |
| S = 1.06 | Δρmin = −1.38 e Å−3 |
| 23694 reflections | Absolute structure: ? |
| 2215 parameters | Flack parameter: ? |
| 149 restraints | Rogers parameter: ? |
| H-atom parameters constrained |
Experimental. crystal mounted in PFE oil. 1H NMR (250 MHz, CD2Cl2, 300 K): δ = 0.98, 1.37, 1.55, 3.01. 13C{1H} NMR (63 MHz, CD2Cl2, 300 K): δ = 13.3, 19.8, 24.0, 59.3, 121.0. 27Al NMR (78 MHz, CD2Cl2, 300 K): δ =34.4 (ω1/2; = 2170 Hz). |
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) | |
| Al1 | 0.46494 (6) | 0.50625 (4) | 0.06957 (3) | 0.02477 (17) | |
| F01 | 0.5000 | 0.5000 | 0.0000 | 0.0302 (5) | |
| F21 | 0.39513 (15) | 0.66527 (10) | 0.13747 (8) | 0.0501 (5) | |
| F24 | 0.10193 (14) | 0.63232 (10) | 0.08817 (9) | 0.0533 (5) | |
| F27 | 0.40438 (15) | 0.66294 (11) | 0.02918 (8) | 0.0536 (5) | |
| O3 | 0.34302 (14) | 0.54220 (10) | 0.07363 (8) | 0.0337 (5) | |
| F23 | 0.14730 (14) | 0.54042 (10) | 0.04544 (8) | 0.0528 (5) | |
| F20 | 0.32413 (17) | 0.57617 (10) | 0.17651 (8) | 0.0549 (5) | |
| O2 | 0.55328 (15) | 0.55734 (10) | 0.09701 (8) | 0.0364 (5) | |
| F22 | 0.14336 (15) | 0.53887 (11) | 0.13157 (9) | 0.0579 (6) | |
| O1 | 0.46612 (16) | 0.42058 (10) | 0.08835 (8) | 0.0362 (5) | |
| F26 | 0.26678 (17) | 0.71939 (9) | 0.05718 (9) | 0.0582 (6) | |
| F9 | 0.44784 (18) | 0.45771 (10) | 0.19018 (8) | 0.0564 (6) | |
| F19 | 0.23194 (16) | 0.66783 (11) | 0.16221 (8) | 0.0571 (5) | |
| F8 | 0.4136 (2) | 0.35436 (12) | 0.22164 (8) | 0.0651 (6) | |
| F12 | 0.61813 (18) | 0.69812 (10) | 0.11680 (11) | 0.0692 (7) | |
| F6 | 0.4818 (2) | 0.25366 (10) | 0.14968 (10) | 0.0768 (8) | |
| F7 | 0.56871 (18) | 0.37889 (13) | 0.18728 (9) | 0.0687 (7) | |
| F25 | 0.25739 (16) | 0.64255 (11) | −0.00326 (8) | 0.0565 (6) | |
| F15 | 0.57805 (18) | 0.60080 (14) | 0.19537 (9) | 0.0701 (7) | |
| F18 | 0.82832 (15) | 0.53504 (12) | 0.09735 (11) | 0.0689 (7) | |
| F5 | 0.58909 (19) | 0.31146 (11) | 0.09626 (10) | 0.0734 (7) | |
| F3 | 0.26725 (17) | 0.41524 (12) | 0.15430 (11) | 0.0731 (7) | |
| F17 | 0.70552 (17) | 0.46266 (10) | 0.08750 (12) | 0.0761 (8) | |
| F16 | 0.73887 (18) | 0.54087 (13) | 0.02671 (10) | 0.0734 (7) | |
| F11 | 0.6297 (2) | 0.66068 (13) | 0.03632 (10) | 0.0709 (7) | |
| F10 | 0.76814 (17) | 0.66957 (11) | 0.07998 (11) | 0.0697 (7) | |
| F14 | 0.74522 (18) | 0.61252 (14) | 0.18159 (10) | 0.0786 (7) | |
| F2 | 0.28182 (19) | 0.36705 (15) | 0.07721 (10) | 0.0824 (8) | |
| F13 | 0.6785 (2) | 0.51054 (14) | 0.18684 (10) | 0.0799 (8) | |
| C12 | 0.3020 (2) | 0.65759 (16) | 0.04161 (13) | 0.0408 (8) | |
| F4 | 0.4456 (3) | 0.27591 (11) | 0.06693 (10) | 0.0807 (8) | |
| C11 | 0.1668 (2) | 0.57767 (16) | 0.08736 (13) | 0.0401 (8) | |
| C8 | 0.7327 (3) | 0.52800 (18) | 0.07970 (16) | 0.0518 (9) | |
| F1 | 0.2814 (2) | 0.30329 (12) | 0.14917 (11) | 0.0793 (8) | |
| C1 | 0.4345 (2) | 0.37081 (14) | 0.12581 (12) | 0.0351 (7) | |
| C10 | 0.3081 (2) | 0.62761 (15) | 0.14136 (12) | 0.0393 (7) | |
| C5 | 0.6508 (2) | 0.57738 (14) | 0.10707 (12) | 0.0344 (7) | |
| C4 | 0.4656 (3) | 0.39041 (19) | 0.18219 (14) | 0.0515 (9) | |
| C9 | 0.2828 (2) | 0.59961 (14) | 0.08572 (11) | 0.0306 (6) | |
| C7 | 0.6632 (3) | 0.5756 (2) | 0.16817 (15) | 0.0557 (10) | |
| C6 | 0.6677 (3) | 0.65246 (17) | 0.08399 (16) | 0.0489 (9) | |
| C3 | 0.4884 (3) | 0.30158 (17) | 0.10972 (15) | 0.0588 (11) | |
| C2 | 0.3144 (3) | 0.3636 (2) | 0.12630 (16) | 0.0575 (10) | |
| Al2 | 0.38351 (6) | 0.45559 (4) | 0.48895 (3) | 0.02483 (17) | |
| F02 | 0.5000 | 0.5000 | 0.5000 | 0.0295 (5) | |
| O6 | 0.28906 (15) | 0.49036 (10) | 0.53111 (8) | 0.0335 (5) | |
| O5 | 0.36849 (15) | 0.47845 (11) | 0.42304 (8) | 0.0370 (5) | |
| O4 | 0.40546 (15) | 0.37038 (10) | 0.50346 (9) | 0.0364 (5) | |
| F49 | 0.08588 (15) | 0.54858 (10) | 0.62112 (9) | 0.0611 (6) | |
| F36 | 0.63343 (15) | 0.35832 (11) | 0.49363 (11) | 0.0643 (7) | |
| F45 | 0.26460 (17) | 0.59721 (11) | 0.41566 (9) | 0.0615 (6) | |
| F44 | 0.17445 (17) | 0.56702 (12) | 0.35115 (9) | 0.0654 (6) | |
| F48 | 0.08306 (15) | 0.40952 (10) | 0.61051 (9) | 0.0640 (6) | |
| F43 | 0.14597 (15) | 0.52080 (14) | 0.43043 (9) | 0.0671 (7) | |
| F35 | 0.54401 (18) | 0.36223 (13) | 0.42127 (9) | 0.0710 (7) | |
| F42 | 0.3996 (2) | 0.57093 (13) | 0.33107 (10) | 0.0765 (7) | |
| F34 | 0.60870 (17) | 0.26465 (11) | 0.44676 (10) | 0.0689 (7) | |
| F33 | 0.52281 (19) | 0.34166 (15) | 0.58462 (10) | 0.0780 (8) | |
| F41 | 0.3120 (2) | 0.49868 (19) | 0.28683 (9) | 0.0946 (10) | |
| F40 | 0.45166 (18) | 0.46457 (15) | 0.32419 (9) | 0.0725 (7) | |
| C21 | 0.2227 (2) | 0.48256 (14) | 0.57568 (12) | 0.0322 (7) | |
| F30 | 0.30270 (17) | 0.25428 (12) | 0.49576 (14) | 0.0891 (9) | |
| F32 | 0.5702 (2) | 0.24037 (15) | 0.55594 (11) | 0.0895 (8) | |
| F39 | 0.21330 (19) | 0.38828 (13) | 0.42292 (12) | 0.0844 (8) | |
| C13 | 0.4639 (2) | 0.31089 (14) | 0.49985 (13) | 0.0353 (7) | |
| F50 | 0.2217 (2) | 0.60136 (12) | 0.59653 (13) | 0.1173 (11) | |
| F46 | 0.0788 (2) | 0.44250 (17) | 0.53041 (12) | 0.1234 (11) | |
| F31 | 0.4059 (2) | 0.25967 (14) | 0.58344 (11) | 0.0897 (8) | |
| C17 | 0.3016 (2) | 0.48513 (17) | 0.38273 (12) | 0.0383 (7) | |
| F38 | 0.1611 (2) | 0.42504 (15) | 0.34650 (12) | 0.0962 (8) | |
| C20 | 0.2199 (2) | 0.54427 (19) | 0.39539 (14) | 0.0461 (8) | |
| F52 | 0.2294 (2) | 0.46896 (16) | 0.67115 (9) | 0.0888 (9) | |
| C23 | 0.1602 (2) | 0.55156 (17) | 0.58252 (12) | 0.0491 (9) | |
| F29 | 0.4014 (2) | 0.26593 (16) | 0.42027 (12) | 0.0936 (9) | |
| C22 | 0.1437 (2) | 0.42351 (16) | 0.56794 (12) | 0.0505 (9) | |
| C16 | 0.5655 (3) | 0.3234 (2) | 0.46432 (16) | 0.0562 (10) | |
| C19 | 0.3676 (3) | 0.5066 (2) | 0.33022 (14) | 0.0607 (11) | |
| F28 | 0.4399 (2) | 0.19072 (12) | 0.48635 (17) | 0.1128 (13) | |
| F37 | 0.3114 (3) | 0.37080 (13) | 0.35035 (13) | 0.0976 (9) | |
| C24 | 0.2827 (2) | 0.46735 (16) | 0.62591 (14) | 0.0521 (9) | |
| C15 | 0.4933 (3) | 0.2879 (2) | 0.55688 (18) | 0.0668 (12) | |
| C18 | 0.2455 (3) | 0.4167 (2) | 0.37542 (19) | 0.0705 (12) | |
| C14 | 0.3993 (3) | 0.2543 (2) | 0.4762 (3) | 0.0872 (18) | |
| Al3 | 0.88156 (6) | 0.04630 (4) | 0.49375 (3) | 0.03129 (19) | |
| F03 | 1.0000 | 0.0000 | 0.5000 | 0.0281 (5) | |
| O7 | 0.85112 (15) | 0.02531 (10) | 0.43052 (8) | 0.0365 (5) | |
| C29 | 0.9486 (2) | 0.19135 (15) | 0.50695 (12) | 0.0348 (7) | |
| C33 | 0.74441 (19) | 0.00148 (12) | 0.58789 (12) | 0.0415 (8) | |
| C25 | 0.7786 (2) | 0.02815 (16) | 0.39304 (12) | 0.0413 (8) | |
| Al4 | 0.01488 (6) | 0.99251 (4) | −0.07053 (3) | 0.02861 (18) | |
| F04 | 0.0000 | 1.0000 | 0.0000 | 0.0420 (6) | |
| O12 | −0.10346 (17) | 0.96708 (11) | −0.08943 (10) | 0.0475 (6) | |
| F90 | 0.28021 (19) | 0.99770 (12) | −0.14736 (10) | 0.0714 (7) | |
| O10 | 0.11013 (17) | 0.93282 (11) | −0.08051 (11) | 0.0519 (7) | |
| F89 | 0.2728 (2) | 1.00999 (12) | −0.06385 (10) | 0.0754 (7) | |
| F96 | 0.0962 (2) | 1.23932 (11) | −0.15339 (10) | 0.0790 (8) | |
| F87 | 0.15408 (19) | 0.81440 (11) | −0.03208 (10) | 0.0700 (7) | |
| O11 | 0.04457 (18) | 1.07394 (11) | −0.09428 (9) | 0.0459 (6) | |
| F99 | 0.0257 (2) | 1.14673 (13) | −0.22584 (9) | 0.0769 (8) | |
| F107 | −0.35831 (16) | 0.90372 (14) | −0.09235 (11) | 0.0816 (8) | |
| F106 | −0.2987 (2) | 0.98756 (15) | −0.05184 (10) | 0.1033 (9) | |
| F84 | 0.1500 (2) | 0.80608 (12) | −0.13768 (11) | 0.0843 (8) | |
| F88 | 0.38497 (17) | 0.93934 (14) | −0.09950 (12) | 0.0813 (8) | |
| F105 | −0.22262 (18) | 0.80438 (12) | −0.05771 (10) | 0.0785 (7) | |
| F102 | −0.2255 (2) | 0.84316 (12) | −0.16528 (10) | 0.0766 (7) | |
| F98 | 0.0375 (2) | 1.04034 (12) | −0.19650 (10) | 0.0778 (8) | |
| F93 | −0.14119 (19) | 1.10034 (15) | −0.15888 (12) | 0.0870 (8) | |
| F104 | −0.07122 (18) | 0.84164 (14) | −0.04104 (13) | 0.0993 (10) | |
| F97 | 0.1684 (2) | 1.10831 (14) | −0.19468 (12) | 0.0863 (8) | |
| F95 | 0.1855 (2) | 1.17204 (13) | −0.10291 (12) | 0.0881 (8) | |
| F94 | 0.0438 (3) | 1.21865 (13) | −0.07091 (10) | 0.1009 (11) | |
| C41 | 0.0267 (3) | 1.12639 (15) | −0.13020 (13) | 0.0398 (8) | |
| F86 | 0.2633 (2) | 0.88877 (16) | −0.00624 (10) | 0.0917 (9) | |
| F101 | −0.0682 (2) | 0.83729 (16) | −0.14669 (14) | 0.1180 (12) | |
| F85 | 0.3133 (2) | 0.81239 (14) | −0.06352 (15) | 0.1030 (10) | |
| F92 | −0.1075 (2) | 1.20860 (14) | −0.15018 (14) | 0.0998 (10) | |
| F83 | 0.1503 (3) | 0.90257 (16) | −0.18317 (10) | 0.0964 (9) | |
| C37 | 0.2053 (2) | 0.90540 (14) | −0.09393 (12) | 0.0338 (7) | |
| F91 | −0.1327 (2) | 1.14136 (18) | −0.08055 (13) | 0.1071 (10) | |
| F82 | 0.2949 (2) | 0.85234 (15) | −0.16913 (12) | 0.1020 (9) | |
| C44 | 0.0640 (3) | 1.10551 (19) | −0.18779 (16) | 0.0583 (10) | |
| C45 | −0.1722 (2) | 0.91579 (16) | −0.09612 (13) | 0.0407 (8) | |
| C48 | −0.2835 (3) | 0.94965 (16) | −0.09365 (11) | 0.0497 (9) | |
| C47 | −0.1672 (2) | 0.86004 (17) | −0.05026 (16) | 0.0580 (11) | |
| C40 | 0.2887 (3) | 0.96358 (18) | −0.10017 (15) | 0.0500 (9) | |
| C46 | −0.1498 (3) | 0.88115 (18) | −0.15021 (16) | 0.0688 (12) | |
| C43 | 0.0905 (4) | 1.18955 (18) | −0.11425 (17) | 0.0633 (12) | |
| C39 | 0.2348 (3) | 0.8537 (2) | −0.04831 (17) | 0.0596 (11) | |
| C42 | −0.0906 (3) | 1.1453 (2) | −0.12958 (19) | 0.0673 (12) | |
| C38 | 0.2015 (3) | 0.8668 (2) | −0.14708 (16) | 0.0620 (11) | |
| N1 | 0.51284 (18) | 0.84210 (11) | 0.23133 (9) | 0.0316 (5) | |
| C106 | 0.5267 (2) | 0.86130 (15) | 0.12808 (12) | 0.0349 (7) | |
| H10A | 0.5950 | 0.8367 | 0.1254 | 0.042* | |
| H10B | 0.5396 | 0.9117 | 0.1305 | 0.042* | |
| C113 | 0.5477 (2) | 0.91627 (13) | 0.23929 (12) | 0.0310 (6) | |
| H11A | 0.5696 | 0.9195 | 0.2767 | 0.037* | |
| H11B | 0.6100 | 0.9253 | 0.2148 | 0.037* | |
| C105 | 0.4636 (2) | 0.83557 (15) | 0.17793 (11) | 0.0333 (7) | |
| H10C | 0.3961 | 0.8614 | 0.1798 | 0.040* | |
| H10D | 0.4477 | 0.7859 | 0.1733 | 0.040* | |
| C114 | 0.4674 (2) | 0.97363 (14) | 0.22962 (13) | 0.0350 (7) | |
| H11C | 0.4530 | 0.9767 | 0.1909 | 0.042* | |
| H11D | 0.4011 | 0.9628 | 0.2504 | 0.042* | |
| C101 | 0.4307 (2) | 0.82305 (15) | 0.27598 (12) | 0.0387 (7) | |
| H10E | 0.4579 | 0.8353 | 0.3109 | 0.046* | |
| H10F | 0.3676 | 0.8521 | 0.2707 | 0.046* | |
| C109 | 0.6073 (2) | 0.79356 (15) | 0.23334 (12) | 0.0357 (7) | |
| H10G | 0.5833 | 0.7451 | 0.2307 | 0.043* | |
| H10H | 0.6546 | 0.8038 | 0.2013 | 0.043* | |
| C115 | 0.5090 (2) | 1.04267 (14) | 0.24705 (12) | 0.0352 (7) | |
| H11E | 0.5177 | 1.0404 | 0.2864 | 0.042* | |
| H11F | 0.5786 | 1.0508 | 0.2287 | 0.042* | |
| C110 | 0.6692 (3) | 0.79799 (16) | 0.28309 (12) | 0.0407 (8) | |
| H11G | 0.6219 | 0.7921 | 0.3157 | 0.049* | |
| H11H | 0.7015 | 0.8444 | 0.2839 | 0.049* | |
| C116 | 0.4364 (3) | 1.10302 (16) | 0.23379 (16) | 0.0503 (9) | |
| H11I | 0.4658 | 1.1464 | 0.2456 | 0.075* | |
| H11J | 0.3679 | 1.0956 | 0.2524 | 0.075* | |
| H11K | 0.4287 | 1.1060 | 0.1948 | 0.075* | |
| C107 | 0.4664 (2) | 0.84796 (18) | 0.07836 (12) | 0.0429 (8) | |
| H10I | 0.4532 | 0.7975 | 0.0766 | 0.052* | |
| H10J | 0.3978 | 0.8722 | 0.0818 | 0.052* | |
| C102 | 0.3982 (3) | 0.74699 (16) | 0.27973 (15) | 0.0525 (9) | |
| H10K | 0.4530 | 0.7185 | 0.2966 | 0.063* | |
| H10L | 0.3899 | 0.7297 | 0.2431 | 0.063* | |
| C111 | 0.7541 (3) | 0.74165 (16) | 0.28296 (13) | 0.0421 (8) | |
| H11L | 0.7213 | 0.6954 | 0.2878 | 0.050* | |
| H11M | 0.7941 | 0.7429 | 0.2477 | 0.050* | |
| C112 | 0.8279 (3) | 0.75163 (18) | 0.32735 (14) | 0.0495 (9) | |
| H11N | 0.8821 | 0.7151 | 0.3259 | 0.074* | |
| H11O | 0.7889 | 0.7489 | 0.3624 | 0.074* | |
| H11P | 0.8607 | 0.7973 | 0.3225 | 0.074* | |
| C103 | 0.2946 (3) | 0.74007 (19) | 0.31348 (16) | 0.0572 (10) | |
| H10M | 0.2829 | 0.6902 | 0.3226 | 0.069* | |
| H10N | 0.3006 | 0.7645 | 0.3476 | 0.069* | |
| C108 | 0.5235 (3) | 0.8722 (2) | 0.02678 (14) | 0.0625 (11) | |
| H10O | 0.4815 | 0.8624 | −0.0038 | 0.094* | |
| H10P | 0.5908 | 0.8476 | 0.0227 | 0.094* | |
| H10Q | 0.5354 | 0.9223 | 0.0279 | 0.094* | |
| C104 | 0.2011 (3) | 0.7687 (2) | 0.28606 (18) | 0.0719 (12) | |
| H10R | 0.1385 | 0.7631 | 0.3102 | 0.108* | |
| H10S | 0.1924 | 0.7435 | 0.2530 | 0.108* | |
| H10T | 0.2114 | 0.8182 | 0.2771 | 0.108* | |
| N2 | 0.06563 (17) | 0.64387 (12) | 0.77218 (9) | 0.0300 (5) | |
| C213 | −0.0003 (2) | 0.58229 (14) | 0.75861 (11) | 0.0303 (6) | |
| H21A | −0.0702 | 0.5878 | 0.7771 | 0.036* | |
| H21P | −0.0099 | 0.5844 | 0.7194 | 0.036* | |
| C210 | 0.0020 (2) | 0.63873 (15) | 0.87244 (11) | 0.0348 (7) | |
| H21B | −0.0397 | 0.5965 | 0.8683 | 0.042* | |
| H21C | −0.0437 | 0.6799 | 0.8667 | 0.042* | |
| C201 | 0.0026 (2) | 0.71075 (15) | 0.76268 (12) | 0.0351 (7) | |
| H20A | −0.0669 | 0.7056 | 0.7817 | 0.042* | |
| H20B | 0.0382 | 0.7494 | 0.7794 | 0.042* | |
| C209 | 0.0928 (2) | 0.64001 (15) | 0.83094 (11) | 0.0326 (6) | |
| H20C | 0.1359 | 0.5976 | 0.8366 | 0.039* | |
| H20D | 0.1365 | 0.6805 | 0.8377 | 0.039* | |
| C214 | 0.0420 (2) | 0.51068 (14) | 0.77322 (12) | 0.0323 (6) | |
| H21D | 0.0396 | 0.5041 | 0.8129 | 0.039* | |
| H21E | 0.1157 | 0.5063 | 0.7594 | 0.039* | |
| C206 | 0.2395 (2) | 0.70328 (16) | 0.74265 (13) | 0.0393 (7) | |
| H20E | 0.2680 | 0.7007 | 0.7788 | 0.047* | |
| H20F | 0.2009 | 0.7479 | 0.7390 | 0.047* | |
| C215 | −0.0232 (2) | 0.45524 (15) | 0.74886 (13) | 0.0379 (7) | |
| H21F | −0.0973 | 0.4616 | 0.7613 | 0.045* | |
| H21G | −0.0183 | 0.4612 | 0.7091 | 0.045* | |
| C211 | 0.0411 (3) | 0.63911 (18) | 0.92902 (12) | 0.0436 (8) | |
| H21H | 0.0853 | 0.5973 | 0.9348 | 0.052* | |
| H21I | 0.0850 | 0.6805 | 0.9324 | 0.052* | |
| C202 | −0.0134 (3) | 0.73133 (17) | 0.70424 (12) | 0.0426 (8) | |
| H20G | −0.0382 | 0.6908 | 0.6851 | 0.051* | |
| H20H | 0.0537 | 0.7465 | 0.6863 | 0.051* | |
| C205 | 0.1657 (2) | 0.64295 (15) | 0.73671 (12) | 0.0358 (7) | |
| H20I | 0.1469 | 0.6423 | 0.6987 | 0.043* | |
| H20J | 0.2039 | 0.5991 | 0.7445 | 0.043* | |
| C216 | 0.0127 (3) | 0.38215 (16) | 0.76423 (16) | 0.0494 (9) | |
| H21J | −0.0315 | 0.3482 | 0.7480 | 0.074* | |
| H21K | 0.0072 | 0.3758 | 0.8035 | 0.074* | |
| H21L | 0.0855 | 0.3752 | 0.7511 | 0.074* | |
| C207 | 0.3287 (3) | 0.69989 (18) | 0.69935 (14) | 0.0479 (9) | |
| H20K | 0.3624 | 0.6533 | 0.7010 | 0.057* | |
| H20L | 0.2999 | 0.7062 | 0.6634 | 0.057* | |
| C212 | −0.0465 (3) | 0.6401 (2) | 0.97214 (13) | 0.0486 (9) | |
| H21M | −0.0172 | 0.6401 | 1.0077 | 0.073* | |
| H21N | −0.0898 | 0.5989 | 0.9694 | 0.073* | |
| H21O | −0.0895 | 0.6821 | 0.9673 | 0.073* | |
| C203 | −0.0939 (3) | 0.79066 (17) | 0.70200 (14) | 0.0513 (9) | |
| H20M | −0.0767 | 0.8259 | 0.7282 | 0.062* | |
| H20N | −0.0881 | 0.8131 | 0.6657 | 0.062* | |
| C208 | 0.4100 (3) | 0.75476 (19) | 0.70601 (16) | 0.0557 (10) | |
| H20O | 0.4655 | 0.7507 | 0.6775 | 0.084* | |
| H20P | 0.4398 | 0.7481 | 0.7412 | 0.084* | |
| H20Q | 0.3773 | 0.8010 | 0.7036 | 0.084* | |
| C204 | −0.2049 (3) | 0.7685 (2) | 0.71392 (18) | 0.0632 (11) | |
| H20R | −0.2515 | 0.8092 | 0.7119 | 0.095* | |
| H20S | −0.2120 | 0.7471 | 0.7502 | 0.095* | |
| H20T | −0.2237 | 0.7346 | 0.6875 | 0.095* | |
| F47 | 0.1901 (2) | 0.36806 (12) | 0.55364 (15) | 0.1538 (12) | |
| F51 | 0.1222 (3) | 0.57268 (17) | 0.53856 (11) | 0.1484 (11) | |
| F53 | 0.3196 (3) | 0.40359 (17) | 0.62570 (12) | 0.1518 (13) | |
| F54 | 0.3614 (2) | 0.5052 (2) | 0.62822 (13) | 0.1935 (15) | |
| F100 | −0.1251 (3) | 0.92545 (16) | −0.18831 (11) | 0.1490 (14) | |
| F103 | −0.2058 (2) | 0.88515 (16) | −0.00346 (10) | 0.0940 (10) | |
| F108 | −0.2938 (2) | 0.98838 (15) | −0.13744 (11) | 0.0933 (9) | |
| F56 | 0.69148 (18) | 0.11210 (12) | 0.44572 (10) | 0.0853 (8) | |
| O9 | 0.7966 (2) | 0.00107 (15) | 0.53958 (12) | 0.0336 (8) | 0.6388 (16) |
| C36 | 0.6651 (3) | 0.0631 (2) | 0.59326 (15) | 0.0473 (14) | 0.6388 (16) |
| C35 | 0.6762 (3) | −0.0655 (2) | 0.59359 (15) | 0.0518 (14) | 0.6388 (16) |
| C34 | 0.8139 (3) | 0.0017 (2) | 0.63656 (17) | 0.0541 (17) | 0.6388 (16) |
| F73 | 0.7655 (3) | 0.0175 (2) | 0.68274 (13) | 0.0715 (12) | 0.6388 (16) |
| F74 | 0.8581 (3) | −0.05976 (18) | 0.64336 (18) | 0.0864 (13) | 0.6388 (16) |
| F75 | 0.8898 (3) | 0.04607 (18) | 0.62673 (16) | 0.0688 (11) | 0.6388 (16) |
| F76 | 0.7294 (3) | −0.12082 (15) | 0.57906 (16) | 0.0984 (13) | 0.6388 (16) |
| F77 | 0.6346 (2) | −0.08051 (16) | 0.64245 (12) | 0.0650 (9) | 0.6388 (16) |
| F78 | 0.5950 (3) | −0.0614 (2) | 0.56248 (15) | 0.0841 (13) | 0.6388 (16) |
| F79 | 0.5912 (3) | 0.05809 (17) | 0.63230 (13) | 0.0642 (10) | 0.6388 (16) |
| F80 | 0.6178 (3) | 0.0768 (2) | 0.54863 (15) | 0.0802 (12) | 0.6388 (16) |
| F81 | 0.7153 (3) | 0.12137 (15) | 0.60332 (15) | 0.0721 (11) | 0.6388 (16) |
| O9A | 0.8015 (5) | 0.0385 (4) | 0.5484 (2) | 0.057 (2) | 0.3612 (16) |
| F73A | 0.7751 (6) | −0.0224 (4) | 0.6802 (3) | 0.070 (2) | 0.3612 (16) |
| F74A | 0.9036 (6) | 0.0153 (9) | 0.6301 (5) | 0.157 (6) | 0.3612 (16) |
| F75A | 0.7778 (10) | 0.0867 (4) | 0.6528 (4) | 0.126 (4) | 0.3612 (16) |
| F76A | 0.7691 (6) | −0.0871 (4) | 0.5259 (2) | 0.126 (4) | 0.3612 (16) |
| F77A | 0.8754 (4) | −0.0891 (4) | 0.5906 (3) | 0.102 (3) | 0.3612 (16) |
| F78A | 0.7117 (6) | −0.1095 (4) | 0.6078 (3) | 0.132 (4) | 0.3612 (16) |
| F79A | 0.5921 (5) | 0.0132 (4) | 0.6339 (2) | 0.112 (4) | 0.3612 (16) |
| F80A | 0.5920 (5) | 0.0004 (4) | 0.5485 (2) | 0.132 (4) | 0.3612 (16) |
| F81A | 0.6344 (8) | 0.0988 (3) | 0.5790 (3) | 0.126 (3) | 0.3612 (16) |
| C34A | 0.8044 (7) | 0.0234 (6) | 0.6366 (3) | 0.059 (3) | 0.3612 (16) |
| C35A | 0.7794 (4) | −0.0744 (3) | 0.5770 (2) | 0.089 (5) | 0.3612 (16) |
| C36A | 0.6337 (4) | 0.0323 (3) | 0.5871 (2) | 0.080 (5) | 0.3612 (16) |
| O8 | 0.8907 (2) | 0.12944 (14) | 0.51118 (12) | 0.0317 (7) | 0.6418 (15) |
| F66 | 1.0474 (4) | 0.2576 (2) | 0.44219 (17) | 0.0813 (13) | 0.6418 (15) |
| F64 | 0.8826 (4) | 0.2402 (2) | 0.42947 (18) | 0.0902 (14) | 0.6418 (15) |
| F65 | 0.9973 (3) | 0.1567 (2) | 0.41895 (14) | 0.0856 (12) | 0.6418 (15) |
| C31 | 1.0511 (3) | 0.17322 (18) | 0.53466 (16) | 0.0468 (13) | 0.6418 (15) |
| F67 | 1.0322 (3) | 0.13709 (16) | 0.58040 (13) | 0.0568 (10) | 0.6418 (15) |
| F68 | 1.0977 (2) | 0.23323 (16) | 0.54613 (14) | 0.0622 (10) | 0.6418 (15) |
| F69 | 1.1171 (2) | 0.13745 (15) | 0.50165 (14) | 0.0578 (9) | 0.6418 (15) |
| C32 | 0.8849 (3) | 0.2449 (2) | 0.53886 (17) | 0.0554 (17) | 0.6418 (15) |
| F70 | 0.8873 (2) | 0.23221 (16) | 0.59115 (12) | 0.0595 (9) | 0.6418 (15) |
| F71 | 0.7866 (2) | 0.24442 (16) | 0.52528 (17) | 0.0709 (12) | 0.6418 (15) |
| F72 | 0.9226 (3) | 0.30725 (14) | 0.52708 (17) | 0.0740 (12) | 0.6418 (15) |
| C30 | 0.9704 (6) | 0.2108 (4) | 0.4469 (3) | 0.070 (2) | 0.6418 (15) |
| O8A | 0.9301 (5) | 0.1312 (2) | 0.4883 (3) | 0.0560 (18) | 0.3582 (15) |
| F64A | 1.0845 (6) | 0.2268 (4) | 0.4414 (4) | 0.097 (3) | 0.3582 (15) |
| F66A | 1.0160 (6) | 0.3114 (3) | 0.4782 (3) | 0.076 (2) | 0.3582 (15) |
| C30A | 0.9898 (11) | 0.2415 (7) | 0.4642 (5) | 0.080 (4) | 0.3582 (15) |
| F65A | 0.9217 (9) | 0.2621 (5) | 0.4238 (3) | 0.107 (3) | 0.3582 (15) |
| F67A | 1.0201 (5) | 0.2543 (3) | 0.5790 (3) | 0.090 (2) | 0.3582 (15) |
| F68A | 1.0077 (7) | 0.1499 (3) | 0.5855 (3) | 0.159 (4) | 0.3582 (15) |
| F69A | 1.1191 (5) | 0.1931 (4) | 0.5350 (4) | 0.179 (6) | 0.3582 (15) |
| C32A | 0.8468 (5) | 0.2281 (2) | 0.5257 (2) | 0.058 (3) | 0.3582 (15) |
| F70A | 0.8123 (6) | 0.1971 (3) | 0.5709 (2) | 0.119 (3) | 0.3582 (15) |
| F71A | 0.7740 (5) | 0.2174 (4) | 0.4923 (3) | 0.148 (4) | 0.3582 (15) |
| F72A | 0.8376 (6) | 0.2945 (2) | 0.5355 (3) | 0.093 (3) | 0.3582 (15) |
| C31A | 1.0248 (5) | 0.1993 (3) | 0.5524 (2) | 0.071 (3) | 0.3582 (15) |
| C26 | 0.7137 (3) | 0.0953 (2) | 0.39514 (14) | 0.0528 (12) | 0.7758 (19) |
| F55 | 0.7703 (3) | 0.14518 (17) | 0.37076 (16) | 0.1016 (13) | 0.7758 (19) |
| F57 | 0.6255 (2) | 0.09144 (15) | 0.37026 (13) | 0.0743 (10) | 0.7758 (19) |
| C27 | 0.8318 (3) | 0.0153 (2) | 0.33735 (16) | 0.0641 (15) | 0.7758 (19) |
| F58 | 0.7678 (2) | 0.0300 (2) | 0.29802 (11) | 0.0896 (12) | 0.7758 (19) |
| F59 | 0.9147 (2) | 0.05603 (19) | 0.32944 (13) | 0.0818 (11) | 0.7758 (19) |
| F60 | 0.8668 (2) | −0.05026 (16) | 0.33128 (12) | 0.0768 (10) | 0.7758 (19) |
| C28 | 0.6991 (3) | −0.03436 (18) | 0.40579 (14) | 0.0479 (11) | 0.7758 (19) |
| F61 | 0.6407 (2) | −0.04697 (15) | 0.36473 (11) | 0.0648 (8) | 0.7758 (19) |
| F62 | 0.6325 (2) | −0.01927 (17) | 0.44679 (12) | 0.0672 (9) | 0.7758 (19) |
| F63 | 0.7470 (2) | −0.09272 (14) | 0.41893 (14) | 0.0733 (10) | 0.7758 (19) |
| C26A | 0.6755 (5) | 0.0623 (3) | 0.4114 (2) | 0.069 (5) | 0.2242 (19) |
| F55A | 0.6328 (9) | 0.0074 (4) | 0.4366 (3) | 0.196 (12) | 0.2242 (19) |
| F57A | 0.6160 (6) | 0.0861 (4) | 0.3728 (3) | 0.066 (4) | 0.2242 (19) |
| C27A | 0.8231 (4) | 0.0879 (3) | 0.3555 (3) | 0.086 (6) | 0.2242 (19) |
| F58A | 0.7932 (6) | 0.0918 (5) | 0.3031 (3) | 0.081 (4) | 0.2242 (19) |
| F59A | 0.9296 (5) | 0.0922 (6) | 0.3457 (4) | 0.106 (5) | 0.2242 (19) |
| F60A | 0.8028 (9) | 0.1560 (4) | 0.3691 (4) | 0.111 (7) | 0.2242 (19) |
| C28A | 0.7841 (4) | −0.0385 (3) | 0.3568 (2) | 0.085 (7) | 0.2242 (19) |
| F61A | 0.7103 (5) | −0.0330 (5) | 0.3260 (3) | 0.104 (4) | 0.2242 (19) |
| F62A | 0.7756 (6) | −0.0864 (4) | 0.3915 (4) | 0.076 (4) | 0.2242 (19) |
| F63A | 0.8731 (6) | −0.0308 (9) | 0.3347 (5) | 0.303 (11) | 0.2242 (19) |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Al1 | 0.0282 (3) | 0.0237 (3) | 0.0226 (4) | 0.0020 (3) | −0.0026 (3) | −0.0024 (3) |
| F01 | 0.0341 (10) | 0.0303 (10) | 0.0261 (10) | 0.0027 (9) | −0.0004 (9) | −0.0025 (9) |
| F21 | 0.0520 (10) | 0.0462 (9) | 0.0547 (11) | 0.0029 (8) | −0.0169 (9) | −0.0212 (8) |
| F24 | 0.0369 (9) | 0.0589 (11) | 0.0651 (12) | 0.0189 (8) | −0.0077 (9) | −0.0179 (10) |
| F27 | 0.0467 (10) | 0.0602 (11) | 0.0531 (11) | −0.0082 (9) | 0.0005 (9) | 0.0119 (9) |
| O3 | 0.0309 (9) | 0.0318 (9) | 0.0388 (11) | 0.0054 (8) | −0.0027 (8) | −0.0105 (8) |
| F23 | 0.0375 (9) | 0.0581 (11) | 0.0648 (12) | −0.0003 (8) | −0.0074 (9) | −0.0272 (9) |
| F20 | 0.0732 (12) | 0.0528 (11) | 0.0392 (10) | 0.0146 (10) | −0.0124 (9) | 0.0013 (9) |
| O2 | 0.0320 (9) | 0.0401 (10) | 0.0387 (11) | 0.0013 (8) | −0.0084 (8) | −0.0145 (9) |
| F22 | 0.0443 (10) | 0.0612 (12) | 0.0660 (13) | −0.0022 (9) | 0.0142 (9) | 0.0057 (10) |
| O1 | 0.0428 (10) | 0.0307 (9) | 0.0341 (10) | 0.0037 (8) | 0.0022 (9) | 0.0055 (8) |
| F26 | 0.0716 (12) | 0.0345 (9) | 0.0686 (13) | 0.0132 (9) | −0.0122 (11) | 0.0047 (9) |
| F9 | 0.0793 (13) | 0.0457 (10) | 0.0445 (11) | 0.0034 (10) | −0.0009 (10) | −0.0105 (9) |
| F19 | 0.0582 (11) | 0.0668 (11) | 0.0474 (10) | 0.0263 (9) | −0.0055 (9) | −0.0280 (9) |
| F8 | 0.0921 (15) | 0.0673 (13) | 0.0338 (10) | 0.0009 (12) | 0.0085 (10) | 0.0113 (9) |
| F12 | 0.0697 (13) | 0.0379 (10) | 0.1002 (17) | 0.0062 (9) | 0.0016 (13) | −0.0227 (11) |
| F6 | 0.124 (2) | 0.0388 (10) | 0.0639 (13) | 0.0226 (12) | 0.0123 (14) | 0.0182 (10) |
| F7 | 0.0661 (12) | 0.0769 (14) | 0.0649 (13) | 0.0062 (11) | −0.0277 (11) | 0.0093 (11) |
| F25 | 0.0621 (11) | 0.0725 (13) | 0.0358 (10) | 0.0019 (10) | −0.0148 (9) | 0.0044 (9) |
| F15 | 0.0603 (12) | 0.1006 (16) | 0.0511 (12) | 0.0043 (12) | −0.0064 (10) | −0.0305 (12) |
| F18 | 0.0319 (9) | 0.0684 (13) | 0.1080 (18) | 0.0087 (9) | −0.0096 (11) | −0.0229 (13) |
| F5 | 0.0834 (14) | 0.0573 (12) | 0.0750 (15) | 0.0354 (11) | 0.0212 (12) | 0.0094 (11) |
| F3 | 0.0500 (11) | 0.0677 (13) | 0.0976 (17) | 0.0074 (10) | 0.0213 (12) | 0.0123 (13) |
| F17 | 0.0497 (11) | 0.0401 (10) | 0.138 (2) | 0.0070 (9) | 0.0054 (13) | −0.0275 (12) |
| F16 | 0.0581 (12) | 0.0970 (16) | 0.0652 (13) | −0.0019 (12) | 0.0146 (11) | −0.0400 (12) |
| F11 | 0.0777 (14) | 0.0732 (14) | 0.0616 (13) | −0.0032 (12) | −0.0117 (12) | 0.0204 (11) |
| F10 | 0.0515 (11) | 0.0552 (11) | 0.1022 (18) | −0.0190 (10) | 0.0055 (12) | −0.0095 (12) |
| F14 | 0.0655 (12) | 0.1062 (17) | 0.0693 (14) | −0.0134 (13) | −0.0330 (11) | −0.0300 (13) |
| F2 | 0.0681 (13) | 0.1131 (19) | 0.0685 (15) | −0.0285 (13) | −0.0285 (12) | 0.0183 (14) |
| F13 | 0.0782 (15) | 0.0884 (16) | 0.0743 (15) | 0.0014 (13) | −0.0291 (12) | 0.0254 (13) |
| C12 | 0.0450 (16) | 0.0395 (15) | 0.0386 (16) | 0.0003 (13) | −0.0103 (13) | 0.0014 (13) |
| F4 | 0.145 (2) | 0.0427 (11) | 0.0547 (13) | −0.0062 (13) | −0.0011 (15) | −0.0126 (10) |
| C11 | 0.0337 (14) | 0.0424 (15) | 0.0444 (17) | 0.0070 (12) | −0.0007 (13) | −0.0096 (14) |
| C8 | 0.0342 (15) | 0.0490 (18) | 0.074 (2) | 0.0025 (14) | −0.0053 (16) | −0.0208 (17) |
| F1 | 0.0832 (15) | 0.0659 (13) | 0.0872 (17) | −0.0324 (12) | 0.0047 (13) | 0.0191 (12) |
| C1 | 0.0443 (15) | 0.0271 (12) | 0.0331 (14) | 0.0004 (11) | 0.0005 (12) | 0.0056 (11) |
| C10 | 0.0462 (16) | 0.0368 (14) | 0.0353 (15) | 0.0107 (13) | −0.0043 (13) | −0.0105 (12) |
| C5 | 0.0319 (13) | 0.0335 (13) | 0.0393 (15) | 0.0005 (11) | −0.0115 (12) | −0.0117 (12) |
| C4 | 0.063 (2) | 0.0493 (18) | 0.0415 (18) | 0.0026 (16) | −0.0043 (16) | 0.0076 (15) |
| C9 | 0.0323 (13) | 0.0281 (12) | 0.0318 (14) | 0.0066 (10) | −0.0037 (11) | −0.0062 (11) |
| C7 | 0.0493 (18) | 0.069 (2) | 0.051 (2) | −0.0043 (17) | −0.0207 (16) | −0.0074 (18) |
| C6 | 0.0436 (16) | 0.0419 (16) | 0.062 (2) | −0.0020 (14) | −0.0051 (16) | −0.0067 (16) |
| C3 | 0.088 (3) | 0.0349 (16) | 0.051 (2) | 0.0122 (17) | 0.0118 (19) | 0.0085 (15) |
| C2 | 0.058 (2) | 0.0555 (19) | 0.059 (2) | −0.0123 (17) | −0.0064 (17) | 0.0154 (17) |
| Al2 | 0.0204 (3) | 0.0280 (4) | 0.0263 (4) | −0.0024 (3) | −0.0023 (3) | −0.0020 (3) |
| F02 | 0.0234 (9) | 0.0343 (10) | 0.0312 (11) | −0.0049 (8) | −0.0037 (8) | −0.0015 (9) |
| O6 | 0.0321 (9) | 0.0317 (9) | 0.0357 (10) | 0.0002 (8) | 0.0064 (8) | 0.0016 (8) |
| O5 | 0.0299 (9) | 0.0539 (12) | 0.0279 (10) | −0.0015 (9) | −0.0073 (8) | −0.0001 (9) |
| O4 | 0.0277 (9) | 0.0311 (9) | 0.0494 (12) | 0.0015 (8) | 0.0052 (9) | 0.0019 (9) |
| F49 | 0.0497 (10) | 0.0542 (11) | 0.0759 (14) | 0.0064 (9) | 0.0300 (10) | −0.0103 (10) |
| F36 | 0.0357 (9) | 0.0576 (12) | 0.1000 (17) | −0.0096 (9) | −0.0035 (11) | −0.0060 (12) |
| F45 | 0.0559 (11) | 0.0613 (12) | 0.0693 (13) | 0.0091 (10) | −0.0152 (10) | −0.0201 (10) |
| F44 | 0.0614 (11) | 0.0810 (14) | 0.0557 (12) | 0.0170 (11) | −0.0276 (10) | 0.0047 (11) |
| F48 | 0.0496 (10) | 0.0539 (11) | 0.0844 (15) | −0.0125 (9) | 0.0321 (10) | 0.0008 (10) |
| F43 | 0.0354 (9) | 0.1065 (17) | 0.0579 (13) | 0.0067 (11) | 0.0021 (9) | 0.0088 (12) |
| F35 | 0.0625 (12) | 0.0854 (15) | 0.0601 (13) | 0.0204 (11) | 0.0228 (10) | 0.0254 (11) |
| F42 | 0.0723 (14) | 0.0807 (15) | 0.0735 (15) | −0.0064 (12) | 0.0098 (12) | 0.0255 (13) |
| F34 | 0.0665 (12) | 0.0622 (12) | 0.0748 (14) | 0.0279 (10) | 0.0220 (11) | −0.0115 (11) |
| F33 | 0.0652 (13) | 0.1138 (19) | 0.0572 (13) | 0.0156 (13) | −0.0152 (11) | −0.0264 (13) |
| F41 | 0.0861 (16) | 0.169 (3) | 0.0295 (10) | 0.0338 (17) | −0.0156 (11) | −0.0100 (14) |
| F40 | 0.0591 (12) | 0.1173 (18) | 0.0406 (11) | 0.0297 (12) | −0.0006 (10) | −0.0113 (12) |
| C21 | 0.0279 (12) | 0.0339 (13) | 0.0340 (14) | 0.0000 (11) | 0.0066 (11) | −0.0014 (11) |
| F30 | 0.0417 (11) | 0.0619 (13) | 0.164 (3) | −0.0219 (10) | 0.0069 (14) | −0.0277 (15) |
| F32 | 0.0803 (14) | 0.1034 (17) | 0.0816 (17) | 0.0570 (13) | −0.0019 (13) | 0.0177 (14) |
| F39 | 0.0692 (13) | 0.0732 (14) | 0.112 (2) | −0.0282 (12) | −0.0264 (14) | 0.0279 (14) |
| C13 | 0.0296 (13) | 0.0272 (13) | 0.0486 (17) | 0.0030 (11) | 0.0012 (12) | −0.0024 (12) |
| F50 | 0.0976 (16) | 0.0449 (11) | 0.201 (3) | −0.0211 (12) | 0.0847 (18) | −0.0417 (15) |
| F46 | 0.1241 (18) | 0.158 (2) | 0.094 (2) | −0.0935 (17) | −0.0459 (16) | 0.0265 (18) |
| F31 | 0.0863 (16) | 0.0905 (16) | 0.0841 (15) | 0.0202 (13) | 0.0397 (13) | 0.0436 (13) |
| C17 | 0.0335 (13) | 0.0515 (17) | 0.0311 (14) | −0.0004 (13) | −0.0118 (12) | −0.0022 (13) |
| F38 | 0.0851 (14) | 0.0907 (17) | 0.1218 (19) | −0.0153 (13) | −0.0717 (13) | −0.0198 (15) |
| C20 | 0.0363 (15) | 0.0601 (19) | 0.0427 (17) | 0.0016 (14) | −0.0104 (13) | 0.0000 (15) |
| F52 | 0.0720 (15) | 0.157 (3) | 0.0350 (11) | 0.0162 (16) | 0.0075 (11) | 0.0042 (14) |
| C23 | 0.0454 (17) | 0.0502 (18) | 0.0499 (19) | 0.0120 (15) | 0.0117 (15) | −0.0047 (15) |
| F29 | 0.1012 (19) | 0.1054 (19) | 0.0793 (16) | 0.0008 (16) | −0.0309 (15) | −0.0403 (15) |
| C22 | 0.0460 (17) | 0.0506 (18) | 0.054 (2) | −0.0151 (15) | 0.0096 (16) | −0.0038 (16) |
| C16 | 0.0525 (19) | 0.0533 (19) | 0.061 (2) | 0.0077 (16) | 0.0099 (17) | 0.0016 (17) |
| C19 | 0.056 (2) | 0.095 (3) | 0.0306 (16) | 0.020 (2) | −0.0095 (15) | −0.0047 (18) |
| F28 | 0.0805 (17) | 0.0342 (11) | 0.224 (4) | −0.0029 (11) | −0.001 (2) | −0.0249 (17) |
| F37 | 0.121 (2) | 0.0602 (13) | 0.118 (2) | 0.0143 (14) | −0.0477 (17) | −0.0387 (14) |
| C24 | 0.0369 (16) | 0.071 (2) | 0.0477 (19) | 0.0043 (16) | 0.0027 (14) | 0.0074 (17) |
| C15 | 0.061 (2) | 0.067 (2) | 0.070 (3) | 0.0174 (19) | 0.005 (2) | 0.015 (2) |
| C18 | 0.066 (2) | 0.064 (2) | 0.086 (3) | −0.0114 (19) | −0.042 (2) | −0.004 (2) |
| C14 | 0.050 (2) | 0.0394 (18) | 0.174 (5) | −0.0044 (17) | −0.012 (3) | −0.025 (3) |
| Al3 | 0.0268 (4) | 0.0382 (4) | 0.0296 (4) | 0.0118 (3) | −0.0076 (3) | −0.0081 (3) |
| F03 | 0.0200 (9) | 0.0335 (10) | 0.0311 (11) | 0.0036 (8) | −0.0038 (8) | −0.0017 (9) |
| O7 | 0.0337 (9) | 0.0415 (10) | 0.0356 (10) | 0.0059 (8) | −0.0129 (8) | −0.0065 (9) |
| C29 | 0.0275 (12) | 0.0421 (15) | 0.0352 (15) | −0.0013 (11) | −0.0026 (11) | −0.0053 (12) |
| C33 | 0.0423 (15) | 0.0358 (14) | 0.0453 (17) | 0.0075 (13) | 0.0061 (14) | −0.0039 (13) |
| C25 | 0.0409 (15) | 0.0484 (16) | 0.0367 (15) | 0.0105 (13) | −0.0195 (13) | −0.0104 (13) |
| Al4 | 0.0329 (4) | 0.0278 (4) | 0.0251 (4) | −0.0008 (3) | 0.0009 (3) | −0.0045 (3) |
| F04 | 0.0567 (14) | 0.0397 (12) | 0.0295 (12) | −0.0113 (11) | 0.0051 (11) | −0.0069 (10) |
| O12 | 0.0440 (11) | 0.0427 (11) | 0.0575 (14) | −0.0053 (9) | −0.0143 (10) | −0.0053 (10) |
| F90 | 0.0782 (14) | 0.0658 (13) | 0.0678 (14) | −0.0185 (11) | 0.0110 (12) | 0.0170 (11) |
| O10 | 0.0389 (11) | 0.0382 (11) | 0.0764 (16) | 0.0068 (9) | 0.0129 (11) | 0.0011 (11) |
| F89 | 0.0918 (15) | 0.0600 (12) | 0.0753 (15) | −0.0313 (11) | 0.0083 (13) | −0.0271 (11) |
| F96 | 0.130 (2) | 0.0414 (10) | 0.0657 (14) | −0.0172 (12) | −0.0125 (14) | 0.0191 (10) |
| F87 | 0.0837 (15) | 0.0594 (12) | 0.0670 (14) | −0.0193 (11) | −0.0134 (12) | 0.0254 (11) |
| O11 | 0.0555 (12) | 0.0333 (10) | 0.0494 (13) | −0.0057 (9) | −0.0116 (10) | 0.0091 (9) |
| F99 | 0.1128 (19) | 0.0745 (14) | 0.0422 (12) | −0.0036 (14) | −0.0003 (12) | 0.0108 (11) |
| F107 | 0.0383 (10) | 0.1123 (19) | 0.0953 (19) | −0.0100 (12) | −0.0065 (12) | −0.0110 (16) |
| F106 | 0.0751 (15) | 0.147 (2) | 0.0922 (17) | 0.0519 (15) | −0.0238 (13) | −0.0705 (16) |
| F84 | 0.1109 (19) | 0.0558 (12) | 0.0882 (17) | −0.0263 (13) | −0.0035 (15) | −0.0273 (12) |
| F88 | 0.0388 (11) | 0.0873 (16) | 0.117 (2) | −0.0016 (11) | −0.0042 (13) | 0.0043 (15) |
| F105 | 0.0845 (14) | 0.0702 (13) | 0.0826 (16) | −0.0404 (12) | −0.0163 (13) | 0.0111 (12) |
| F102 | 0.1038 (17) | 0.0654 (13) | 0.0643 (14) | −0.0155 (13) | −0.0217 (13) | −0.0265 (11) |
| F98 | 0.118 (2) | 0.0505 (12) | 0.0632 (14) | −0.0065 (13) | 0.0164 (14) | −0.0167 (11) |
| F93 | 0.0578 (13) | 0.0938 (17) | 0.111 (2) | −0.0037 (13) | −0.0299 (13) | 0.0265 (16) |
| F104 | 0.0552 (13) | 0.0906 (16) | 0.150 (2) | −0.0012 (13) | −0.0150 (15) | 0.0569 (17) |
| F97 | 0.0711 (14) | 0.0786 (16) | 0.1028 (19) | 0.0076 (12) | 0.0429 (13) | 0.0093 (14) |
| F95 | 0.0926 (16) | 0.0645 (13) | 0.111 (2) | −0.0334 (12) | −0.0423 (15) | 0.0279 (13) |
| F94 | 0.197 (3) | 0.0503 (13) | 0.0553 (14) | −0.0104 (17) | −0.0008 (18) | −0.0126 (11) |
| C41 | 0.0478 (16) | 0.0322 (14) | 0.0386 (16) | 0.0055 (12) | 0.0012 (13) | 0.0051 (12) |
| F86 | 0.1057 (18) | 0.119 (2) | 0.0535 (13) | −0.0318 (16) | −0.0335 (13) | 0.0078 (14) |
| F101 | 0.098 (2) | 0.124 (2) | 0.133 (3) | 0.0340 (18) | 0.0107 (19) | −0.0612 (19) |
| F85 | 0.0877 (17) | 0.0723 (15) | 0.147 (3) | 0.0403 (13) | −0.0125 (18) | 0.0219 (17) |
| F92 | 0.1008 (18) | 0.0694 (14) | 0.126 (2) | 0.0486 (13) | −0.0051 (17) | 0.0202 (15) |
| F83 | 0.137 (2) | 0.1037 (19) | 0.0510 (13) | −0.0348 (18) | −0.0329 (15) | 0.0182 (13) |
| C37 | 0.0334 (13) | 0.0291 (13) | 0.0382 (15) | 0.0042 (11) | 0.0038 (12) | −0.0023 (12) |
| F91 | 0.0902 (17) | 0.128 (2) | 0.0953 (19) | 0.0396 (17) | 0.0492 (15) | 0.0046 (17) |
| F82 | 0.1068 (18) | 0.0944 (17) | 0.1011 (17) | −0.0193 (15) | 0.0567 (15) | −0.0526 (14) |
| C44 | 0.077 (2) | 0.0453 (18) | 0.050 (2) | 0.0028 (18) | 0.0137 (19) | 0.0005 (16) |
| C45 | 0.0363 (14) | 0.0424 (15) | 0.0442 (17) | −0.0042 (12) | −0.0020 (13) | −0.0133 (13) |
| C48 | 0.0437 (17) | 0.064 (2) | 0.0424 (18) | 0.0010 (16) | −0.0096 (14) | −0.0020 (16) |
| C47 | 0.0450 (18) | 0.0517 (19) | 0.077 (3) | −0.0013 (16) | −0.0065 (18) | 0.0031 (19) |
| C40 | 0.0455 (17) | 0.0494 (18) | 0.055 (2) | −0.0027 (15) | −0.0006 (16) | −0.0046 (16) |
| C46 | 0.060 (2) | 0.078 (2) | 0.069 (2) | −0.006 (2) | 0.0079 (19) | −0.038 (2) |
| C43 | 0.097 (3) | 0.0347 (16) | 0.058 (2) | −0.0073 (18) | −0.003 (2) | 0.0098 (16) |
| C39 | 0.060 (2) | 0.055 (2) | 0.063 (2) | −0.0021 (18) | −0.0104 (19) | 0.0072 (18) |
| C42 | 0.064 (2) | 0.065 (2) | 0.071 (3) | 0.0208 (19) | 0.007 (2) | 0.011 (2) |
| C38 | 0.072 (2) | 0.060 (2) | 0.054 (2) | −0.0140 (19) | 0.0020 (19) | −0.0189 (18) |
| N1 | 0.0371 (11) | 0.0276 (10) | 0.0300 (12) | 0.0008 (9) | 0.0008 (10) | −0.0028 (9) |
| C106 | 0.0348 (13) | 0.0366 (14) | 0.0333 (14) | −0.0023 (12) | −0.0009 (12) | −0.0015 (12) |
| C113 | 0.0330 (13) | 0.0285 (12) | 0.0319 (14) | 0.0012 (11) | −0.0026 (11) | −0.0056 (11) |
| C105 | 0.0350 (13) | 0.0335 (13) | 0.0320 (14) | −0.0048 (11) | −0.0032 (11) | −0.0074 (11) |
| C114 | 0.0351 (13) | 0.0297 (13) | 0.0407 (15) | 0.0001 (11) | −0.0058 (12) | −0.0033 (12) |
| C101 | 0.0442 (15) | 0.0356 (14) | 0.0351 (15) | −0.0013 (12) | 0.0096 (13) | −0.0028 (12) |
| C109 | 0.0426 (15) | 0.0328 (13) | 0.0313 (14) | 0.0062 (12) | −0.0003 (12) | −0.0016 (12) |
| C115 | 0.0378 (14) | 0.0305 (13) | 0.0375 (15) | −0.0021 (11) | −0.0031 (12) | −0.0043 (12) |
| C110 | 0.0501 (17) | 0.0391 (15) | 0.0323 (15) | 0.0119 (13) | −0.0005 (13) | −0.0013 (12) |
| C116 | 0.0519 (17) | 0.0303 (14) | 0.071 (2) | 0.0034 (13) | −0.0191 (17) | −0.0046 (15) |
| C107 | 0.0395 (15) | 0.0551 (18) | 0.0346 (16) | −0.0044 (14) | −0.0044 (13) | −0.0016 (14) |
| C102 | 0.066 (2) | 0.0332 (15) | 0.055 (2) | −0.0028 (15) | 0.0223 (17) | −0.0007 (14) |
| C111 | 0.0514 (17) | 0.0374 (15) | 0.0369 (16) | 0.0148 (13) | −0.0020 (14) | −0.0004 (13) |
| C112 | 0.0564 (18) | 0.0493 (18) | 0.0426 (18) | 0.0156 (15) | −0.0077 (15) | 0.0014 (15) |
| C103 | 0.070 (2) | 0.0449 (17) | 0.054 (2) | −0.0140 (16) | 0.0187 (18) | −0.0004 (16) |
| C108 | 0.0512 (19) | 0.101 (3) | 0.0356 (18) | −0.017 (2) | −0.0068 (15) | 0.0002 (19) |
| C104 | 0.062 (2) | 0.094 (3) | 0.062 (2) | −0.030 (2) | 0.0025 (19) | −0.022 (2) |
| N2 | 0.0308 (11) | 0.0324 (11) | 0.0273 (11) | 0.0004 (9) | −0.0027 (9) | −0.0069 (9) |
| C213 | 0.0295 (12) | 0.0325 (13) | 0.0294 (13) | −0.0005 (11) | −0.0049 (11) | −0.0041 (11) |
| C210 | 0.0364 (14) | 0.0375 (14) | 0.0307 (14) | 0.0019 (12) | −0.0035 (12) | −0.0026 (12) |
| C201 | 0.0421 (15) | 0.0318 (13) | 0.0314 (14) | 0.0067 (12) | −0.0020 (12) | −0.0028 (11) |
| C209 | 0.0347 (13) | 0.0348 (13) | 0.0291 (13) | 0.0003 (11) | −0.0065 (11) | −0.0065 (11) |
| C214 | 0.0303 (13) | 0.0337 (13) | 0.0333 (14) | −0.0006 (11) | −0.0037 (11) | −0.0054 (11) |
| C206 | 0.0412 (15) | 0.0382 (15) | 0.0392 (16) | −0.0048 (12) | −0.0046 (13) | −0.0040 (13) |
| C215 | 0.0339 (14) | 0.0400 (15) | 0.0404 (16) | −0.0049 (12) | −0.0043 (12) | −0.0089 (13) |
| C211 | 0.0430 (16) | 0.0555 (18) | 0.0326 (15) | 0.0053 (14) | −0.0069 (13) | −0.0025 (14) |
| C202 | 0.0544 (17) | 0.0431 (16) | 0.0297 (15) | 0.0089 (14) | 0.0003 (13) | 0.0013 (13) |
| C205 | 0.0339 (13) | 0.0403 (14) | 0.0331 (14) | −0.0020 (12) | 0.0029 (12) | −0.0088 (12) |
| C216 | 0.0449 (17) | 0.0383 (15) | 0.065 (2) | −0.0035 (14) | 0.0011 (16) | −0.0127 (15) |
| C207 | 0.0460 (17) | 0.0539 (18) | 0.0438 (18) | −0.0151 (15) | 0.0024 (14) | −0.0042 (15) |
| C212 | 0.0519 (18) | 0.063 (2) | 0.0309 (15) | 0.0067 (16) | −0.0044 (14) | −0.0016 (15) |
| C203 | 0.077 (2) | 0.0423 (16) | 0.0337 (16) | 0.0164 (16) | −0.0042 (16) | 0.0028 (14) |
| C208 | 0.0534 (19) | 0.0561 (19) | 0.058 (2) | −0.0196 (16) | −0.0077 (17) | 0.0072 (17) |
| C204 | 0.066 (2) | 0.056 (2) | 0.068 (2) | 0.0220 (18) | −0.014 (2) | −0.0119 (19) |
| F47 | 0.1048 (15) | 0.0592 (12) | 0.286 (3) | −0.0481 (12) | 0.1323 (18) | −0.0797 (16) |
| F51 | 0.207 (2) | 0.172 (2) | 0.0625 (17) | 0.1551 (19) | −0.0105 (18) | −0.0083 (16) |
| F53 | 0.185 (2) | 0.200 (3) | 0.0661 (18) | 0.146 (2) | −0.0099 (18) | 0.0031 (18) |
| F54 | 0.165 (2) | 0.320 (4) | 0.1036 (19) | −0.169 (2) | −0.0935 (17) | 0.109 (2) |
| F100 | 0.273 (4) | 0.117 (2) | 0.0545 (15) | −0.103 (2) | 0.056 (2) | −0.0316 (14) |
| F103 | 0.128 (2) | 0.105 (2) | 0.0500 (14) | 0.0087 (18) | −0.0172 (15) | 0.0030 (14) |
| F108 | 0.0620 (14) | 0.116 (2) | 0.1012 (19) | 0.0077 (14) | −0.0241 (13) | 0.0441 (16) |
| F56 | 0.0777 (14) | 0.0900 (15) | 0.0920 (17) | 0.0490 (12) | −0.0316 (13) | −0.0413 (13) |
| O9 | 0.0356 (15) | 0.0293 (14) | 0.0352 (16) | 0.0026 (12) | 0.0115 (13) | −0.0180 (13) |
| C36 | 0.031 (2) | 0.054 (3) | 0.056 (3) | 0.000 (2) | 0.010 (2) | −0.002 (3) |
| C35 | 0.058 (3) | 0.045 (3) | 0.052 (3) | −0.017 (2) | 0.017 (3) | −0.008 (2) |
| C34 | 0.059 (3) | 0.053 (3) | 0.049 (3) | −0.008 (3) | 0.000 (3) | 0.015 (3) |
| F73 | 0.073 (2) | 0.097 (3) | 0.0439 (19) | −0.013 (2) | 0.0097 (17) | −0.0040 (19) |
| F74 | 0.085 (3) | 0.078 (2) | 0.095 (3) | 0.023 (2) | −0.013 (2) | 0.016 (2) |
| F75 | 0.063 (2) | 0.071 (2) | 0.074 (2) | −0.0353 (17) | −0.0057 (18) | −0.0085 (18) |
| F76 | 0.114 (2) | 0.0273 (14) | 0.145 (3) | −0.0275 (16) | 0.089 (2) | −0.0272 (17) |
| F77 | 0.0682 (18) | 0.0492 (16) | 0.072 (2) | −0.0178 (15) | 0.0445 (16) | −0.0039 (15) |
| F78 | 0.067 (2) | 0.101 (3) | 0.087 (3) | −0.036 (2) | 0.001 (2) | −0.022 (2) |
| F79 | 0.0600 (19) | 0.0543 (18) | 0.075 (2) | 0.0092 (15) | 0.0281 (17) | −0.0184 (16) |
| F80 | 0.067 (2) | 0.091 (3) | 0.083 (3) | 0.0409 (19) | −0.017 (2) | −0.005 (2) |
| F81 | 0.073 (2) | 0.0385 (16) | 0.102 (3) | 0.0031 (16) | 0.021 (2) | −0.0139 (17) |
| O9A | 0.046 (3) | 0.085 (5) | 0.037 (3) | 0.039 (3) | 0.009 (3) | −0.018 (3) |
| F73A | 0.083 (4) | 0.085 (5) | 0.042 (3) | −0.018 (4) | −0.002 (3) | 0.018 (3) |
| F74A | 0.034 (4) | 0.314 (17) | 0.120 (8) | −0.018 (7) | −0.011 (4) | 0.066 (10) |
| F75A | 0.240 (11) | 0.045 (4) | 0.099 (6) | 0.000 (5) | −0.068 (6) | −0.024 (4) |
| F76A | 0.254 (12) | 0.052 (4) | 0.076 (5) | −0.007 (6) | −0.021 (7) | −0.018 (4) |
| F77A | 0.106 (5) | 0.081 (4) | 0.113 (6) | 0.050 (4) | 0.018 (5) | 0.017 (4) |
| F78A | 0.249 (12) | 0.064 (5) | 0.078 (6) | −0.058 (6) | 0.044 (7) | −0.006 (4) |
| F79A | 0.030 (3) | 0.231 (11) | 0.071 (5) | −0.010 (5) | 0.026 (3) | 0.022 (6) |
| F80A | 0.064 (4) | 0.256 (11) | 0.077 (5) | −0.074 (5) | −0.038 (3) | 0.061 (6) |
| F81A | 0.185 (8) | 0.093 (5) | 0.107 (6) | 0.078 (5) | −0.076 (6) | −0.025 (5) |
| C34A | 0.039 (5) | 0.072 (7) | 0.064 (7) | 0.006 (5) | 0.011 (5) | 0.021 (6) |
| C35A | 0.113 (11) | 0.082 (9) | 0.068 (8) | 0.011 (8) | 0.020 (8) | −0.004 (7) |
| C36A | 0.024 (4) | 0.173 (14) | 0.042 (6) | −0.009 (7) | 0.014 (4) | 0.008 (8) |
| O8 | 0.0287 (14) | 0.0325 (15) | 0.0334 (16) | 0.0043 (12) | 0.0072 (12) | −0.0115 (13) |
| F66 | 0.104 (3) | 0.080 (3) | 0.058 (2) | −0.025 (2) | 0.008 (2) | 0.013 (2) |
| F64 | 0.112 (3) | 0.076 (2) | 0.085 (2) | −0.018 (2) | −0.052 (2) | 0.042 (2) |
| F65 | 0.120 (3) | 0.092 (2) | 0.0433 (17) | −0.046 (2) | 0.0322 (19) | −0.0292 (17) |
| C31 | 0.041 (2) | 0.044 (2) | 0.057 (3) | −0.018 (2) | 0.001 (2) | −0.021 (2) |
| F67 | 0.0512 (16) | 0.0601 (19) | 0.060 (2) | 0.0025 (15) | −0.0226 (15) | 0.0190 (16) |
| F68 | 0.0509 (16) | 0.0614 (18) | 0.077 (2) | −0.0306 (15) | −0.0162 (16) | −0.0007 (17) |
| F69 | 0.0310 (13) | 0.0537 (16) | 0.089 (2) | 0.0056 (12) | 0.0068 (15) | −0.0276 (16) |
| C32 | 0.047 (3) | 0.030 (2) | 0.090 (4) | −0.008 (2) | −0.002 (3) | −0.014 (3) |
| F70 | 0.0626 (18) | 0.0619 (18) | 0.0528 (17) | −0.0101 (15) | 0.0216 (15) | −0.0261 (15) |
| F71 | 0.0454 (16) | 0.0455 (17) | 0.123 (3) | 0.0215 (14) | −0.0189 (19) | −0.0138 (19) |
| F72 | 0.064 (2) | 0.0279 (14) | 0.128 (3) | −0.0024 (14) | 0.012 (2) | −0.0081 (18) |
| C30 | 0.102 (5) | 0.065 (4) | 0.044 (3) | −0.029 (4) | −0.002 (3) | −0.012 (3) |
| O8A | 0.068 (4) | 0.040 (3) | 0.064 (4) | 0.036 (3) | −0.029 (3) | −0.044 (3) |
| F64A | 0.091 (4) | 0.059 (4) | 0.129 (6) | −0.012 (4) | 0.077 (4) | 0.012 (4) |
| F66A | 0.115 (5) | 0.035 (3) | 0.077 (4) | −0.014 (3) | 0.008 (4) | −0.001 (3) |
| C30A | 0.078 (8) | 0.106 (10) | 0.055 (7) | 0.014 (8) | 0.009 (7) | −0.024 (7) |
| F65A | 0.176 (9) | 0.101 (6) | 0.047 (4) | −0.033 (6) | −0.043 (5) | 0.039 (4) |
| F67A | 0.100 (5) | 0.082 (4) | 0.093 (5) | −0.008 (4) | −0.058 (4) | −0.020 (4) |
| F68A | 0.247 (11) | 0.125 (7) | 0.115 (7) | −0.100 (7) | −0.116 (7) | 0.074 (5) |
| F69A | 0.046 (4) | 0.271 (14) | 0.219 (12) | −0.033 (7) | −0.042 (6) | 0.125 (11) |
| C32A | 0.060 (6) | 0.032 (5) | 0.082 (8) | 0.008 (5) | 0.000 (6) | −0.019 (5) |
| F70A | 0.119 (6) | 0.084 (5) | 0.142 (7) | 0.013 (5) | 0.084 (5) | −0.002 (5) |
| F71A | 0.054 (3) | 0.235 (9) | 0.165 (7) | 0.081 (5) | −0.060 (4) | −0.121 (7) |
| F72A | 0.095 (5) | 0.039 (3) | 0.143 (7) | 0.027 (3) | 0.016 (5) | −0.024 (4) |
| C31A | 0.134 (9) | 0.037 (5) | 0.046 (5) | −0.015 (6) | −0.058 (6) | 0.009 (4) |
| C26 | 0.048 (2) | 0.046 (2) | 0.067 (3) | 0.0095 (19) | −0.030 (2) | −0.001 (2) |
| F55 | 0.102 (2) | 0.0555 (18) | 0.152 (3) | −0.0110 (17) | −0.068 (2) | 0.0391 (19) |
| F57 | 0.0618 (15) | 0.0587 (17) | 0.108 (2) | 0.0218 (14) | −0.0552 (16) | −0.0030 (16) |
| C27 | 0.052 (2) | 0.107 (4) | 0.035 (2) | −0.003 (3) | −0.016 (2) | −0.002 (3) |
| F58 | 0.0725 (19) | 0.161 (4) | 0.0371 (15) | −0.001 (2) | −0.0243 (14) | 0.0016 (19) |
| F59 | 0.0610 (17) | 0.133 (3) | 0.0510 (17) | −0.0192 (19) | −0.0095 (14) | 0.0164 (19) |
| F60 | 0.080 (2) | 0.100 (2) | 0.0524 (15) | 0.0330 (17) | −0.0128 (15) | −0.0427 (15) |
| C28 | 0.044 (2) | 0.047 (2) | 0.056 (2) | 0.0050 (18) | −0.0260 (19) | −0.0108 (19) |
| F61 | 0.0533 (13) | 0.0733 (17) | 0.0726 (17) | −0.0038 (13) | −0.0354 (13) | −0.0224 (14) |
| F62 | 0.0401 (13) | 0.092 (2) | 0.0703 (19) | −0.0165 (14) | −0.0012 (13) | −0.0150 (16) |
| F63 | 0.0647 (16) | 0.0483 (15) | 0.110 (3) | −0.0047 (13) | −0.0347 (17) | 0.0094 (16) |
| C26A | 0.058 (9) | 0.059 (10) | 0.093 (13) | −0.009 (8) | −0.045 (9) | 0.017 (10) |
| F55A | 0.068 (10) | 0.34 (3) | 0.167 (17) | −0.019 (15) | 0.013 (11) | 0.116 (19) |
| F57A | 0.022 (4) | 0.139 (11) | 0.038 (5) | −0.012 (6) | −0.004 (4) | 0.011 (6) |
| C27A | 0.075 (10) | 0.089 (14) | 0.099 (14) | 0.013 (10) | −0.058 (10) | 0.009 (11) |
| F58A | 0.087 (7) | 0.120 (9) | 0.034 (5) | 0.033 (7) | −0.012 (5) | 0.005 (6) |
| F59A | 0.084 (9) | 0.152 (13) | 0.081 (9) | −0.034 (9) | 0.011 (7) | 0.025 (9) |
| F60A | 0.207 (18) | 0.044 (6) | 0.082 (9) | −0.022 (9) | −0.015 (10) | 0.030 (6) |
| C28A | 0.078 (12) | 0.082 (14) | 0.101 (15) | 0.005 (11) | −0.049 (11) | −0.007 (12) |
| F61A | 0.125 (8) | 0.068 (6) | 0.132 (8) | 0.018 (6) | −0.099 (7) | −0.049 (6) |
| F62A | 0.103 (8) | 0.026 (4) | 0.103 (9) | 0.003 (5) | −0.042 (7) | −0.002 (5) |
| F63A | 0.163 (14) | 0.44 (2) | 0.32 (2) | 0.190 (16) | −0.043 (16) | −0.276 (18) |
| Al1—O2 | 1.695 (2) | C47—F103 | 1.339 (4) |
| Al1—O3 | 1.699 (2) | C46—F100 | 1.285 (4) |
| Al1—O1 | 1.700 (2) | N1—C105 | 1.512 (4) |
| Al1—F01 | 1.7696 (9) | N1—C109 | 1.521 (4) |
| F01—Al1i | 1.7696 (9) | N1—C113 | 1.522 (3) |
| F21—C10 | 1.336 (4) | N1—C101 | 1.526 (4) |
| F24—C11 | 1.331 (4) | C106—C105 | 1.516 (4) |
| F27—C12 | 1.336 (4) | C106—C107 | 1.525 (4) |
| O3—C9 | 1.369 (3) | C106—H10A | 0.9900 |
| F23—C11 | 1.319 (4) | C106—H10B | 0.9900 |
| F20—C10 | 1.323 (4) | C113—C114 | 1.522 (4) |
| O2—C5 | 1.353 (3) | C113—H11A | 0.9900 |
| F22—C11 | 1.333 (4) | C113—H11B | 0.9900 |
| O1—C1 | 1.365 (3) | C105—H10C | 0.9900 |
| F26—C12 | 1.326 (4) | C105—H10D | 0.9900 |
| F9—C4 | 1.330 (4) | C114—C115 | 1.522 (4) |
| F19—C10 | 1.328 (4) | C114—H11C | 0.9900 |
| F8—C4 | 1.337 (4) | C114—H11D | 0.9900 |
| F12—C6 | 1.344 (4) | C101—C102 | 1.525 (4) |
| F6—C3 | 1.336 (4) | C101—H10E | 0.9900 |
| F7—C4 | 1.350 (4) | C101—H10F | 0.9900 |
| F25—C12 | 1.324 (4) | C109—C110 | 1.512 (4) |
| F15—C7 | 1.343 (4) | C109—H10G | 0.9900 |
| F18—C8 | 1.336 (4) | C109—H10H | 0.9900 |
| F5—C3 | 1.330 (5) | C115—C116 | 1.518 (4) |
| F3—C2 | 1.345 (5) | C115—H11E | 0.9900 |
| F17—C8 | 1.314 (4) | C115—H11F | 0.9900 |
| F16—C8 | 1.332 (5) | C110—C111 | 1.525 (4) |
| F11—C6 | 1.312 (4) | C110—H11G | 0.9900 |
| F10—C6 | 1.331 (4) | C110—H11H | 0.9900 |
| F14—C7 | 1.340 (4) | C116—H11I | 0.9800 |
| F2—C2 | 1.312 (5) | C116—H11J | 0.9800 |
| F13—C7 | 1.338 (5) | C116—H11K | 0.9800 |
| C12—C9 | 1.554 (4) | C107—C108 | 1.506 (5) |
| F4—C3 | 1.335 (5) | C107—H10I | 0.9900 |
| C11—C9 | 1.550 (4) | C107—H10J | 0.9900 |
| C8—C5 | 1.548 (4) | C102—C103 | 1.535 (5) |
| F1—C2 | 1.341 (4) | C102—H10K | 0.9900 |
| C1—C4 | 1.538 (5) | C102—H10L | 0.9900 |
| C1—C3 | 1.544 (4) | C111—C112 | 1.513 (5) |
| C1—C2 | 1.548 (5) | C111—H11L | 0.9900 |
| C10—C9 | 1.552 (4) | C111—H11M | 0.9900 |
| C5—C7 | 1.536 (5) | C112—H11N | 0.9800 |
| C5—C6 | 1.552 (4) | C112—H11O | 0.9800 |
| Al2—O4 | 1.691 (2) | C112—H11P | 0.9800 |
| Al2—O6 | 1.699 (2) | C103—C104 | 1.503 (6) |
| Al2—O5 | 1.706 (2) | C103—H10M | 0.9900 |
| Al2—F02 | 1.7696 (9) | C103—H10N | 0.9900 |
| F02—Al2ii | 1.7696 (9) | C108—H10O | 0.9800 |
| O6—C21 | 1.364 (3) | C108—H10P | 0.9800 |
| O5—C17 | 1.358 (4) | C108—H10Q | 0.9800 |
| O4—C13 | 1.361 (3) | C104—H10R | 0.9800 |
| F49—C23 | 1.314 (3) | C104—H10S | 0.9800 |
| F36—C16 | 1.363 (5) | C104—H10T | 0.9800 |
| F45—C20 | 1.303 (4) | N2—C205 | 1.515 (4) |
| F44—C20 | 1.334 (4) | N2—C209 | 1.521 (4) |
| F48—C22 | 1.302 (3) | N2—C213 | 1.521 (3) |
| F43—C20 | 1.325 (4) | N2—C201 | 1.529 (4) |
| F35—C16 | 1.328 (5) | C213—C214 | 1.515 (4) |
| F42—C19 | 1.309 (5) | C213—H21A | 0.9900 |
| F34—C16 | 1.325 (4) | C213—H21P | 0.9900 |
| F33—C15 | 1.330 (5) | C210—C209 | 1.511 (4) |
| F41—C19 | 1.341 (4) | C210—C211 | 1.520 (4) |
| F40—C19 | 1.343 (5) | C210—H21B | 0.9900 |
| C21—C24 | 1.524 (4) | C210—H21C | 0.9900 |
| C21—C23 | 1.549 (4) | C201—C202 | 1.520 (4) |
| C21—C22 | 1.555 (4) | C201—H20A | 0.9900 |
| F30—C14 | 1.305 (5) | C201—H20B | 0.9900 |
| F32—C15 | 1.335 (5) | C209—H20C | 0.9900 |
| F39—C18 | 1.333 (5) | C209—H20D | 0.9900 |
| C13—C14 | 1.528 (5) | C214—C215 | 1.524 (4) |
| C13—C15 | 1.539 (5) | C214—H21D | 0.9900 |
| C13—C16 | 1.550 (5) | C214—H21E | 0.9900 |
| F50—C23 | 1.316 (4) | C206—C205 | 1.523 (4) |
| F46—C22 | 1.326 (4) | C206—C207 | 1.528 (4) |
| F31—C15 | 1.378 (5) | C206—H20E | 0.9900 |
| C17—C18 | 1.530 (5) | C206—H20F | 0.9900 |
| C17—C20 | 1.562 (5) | C215—C216 | 1.518 (4) |
| C17—C19 | 1.564 (5) | C215—H21F | 0.9900 |
| F38—C18 | 1.338 (5) | C215—H21G | 0.9900 |
| F52—C24 | 1.284 (4) | C211—C212 | 1.508 (5) |
| C23—F51 | 1.276 (4) | C211—H21H | 0.9900 |
| F29—C14 | 1.400 (7) | C211—H21I | 0.9900 |
| C22—F47 | 1.263 (4) | C202—C203 | 1.530 (5) |
| F28—C14 | 1.345 (5) | C202—H20G | 0.9900 |
| F37—C18 | 1.353 (5) | C202—H20H | 0.9900 |
| C24—F54 | 1.257 (4) | C205—H20I | 0.9900 |
| C24—F53 | 1.308 (4) | C205—H20J | 0.9900 |
| Al3—O9A | 1.660 (5) | C216—H21J | 0.9800 |
| Al3—O8 | 1.676 (3) | C216—H21K | 0.9800 |
| Al3—O7 | 1.703 (2) | C216—H21L | 0.9800 |
| Al3—O9 | 1.752 (3) | C207—C208 | 1.512 (5) |
| Al3—O8A | 1.754 (5) | C207—H20K | 0.9900 |
| Al3—F03 | 1.7620 (9) | C207—H20L | 0.9900 |
| F03—Al3iii | 1.7620 (9) | C212—H21M | 0.9800 |
| O7—C25 | 1.353 (4) | C212—H21N | 0.9800 |
| C29—O8A | 1.289 (6) | C212—H21O | 0.9800 |
| C29—O8 | 1.410 (4) | C203—C204 | 1.503 (6) |
| C29—C30A | 1.494 (12) | C203—H20M | 0.9900 |
| C29—C32 | 1.519 (5) | C203—H20N | 0.9900 |
| C29—C32A | 1.531 (7) | C208—H20O | 0.9800 |
| C29—C30 | 1.540 (7) | C208—H20P | 0.9800 |
| C29—C31A | 1.549 (7) | C208—H20Q | 0.9800 |
| C29—C31 | 1.550 (5) | C204—H20R | 0.9800 |
| C33—O9 | 1.341 (4) | C204—H20S | 0.9800 |
| C33—O9A | 1.378 (7) | C204—H20T | 0.9800 |
| C33—C36A | 1.531 (6) | F56—C26 | 1.322 (4) |
| C33—C34 | 1.543 (5) | F56—C26A | 1.326 (5) |
| C33—C34A | 1.544 (7) | C36—F80 | 1.313 (5) |
| C33—C35A | 1.547 (6) | C36—F79 | 1.320 (4) |
| C33—C36 | 1.554 (4) | C36—F81 | 1.337 (5) |
| C33—C35 | 1.565 (4) | C35—F76 | 1.304 (5) |
| C25—C26A | 1.520 (7) | C35—F77 | 1.325 (4) |
| C25—C26 | 1.527 (5) | C35—F78 | 1.333 (5) |
| C25—C27 | 1.534 (5) | C34—F75 | 1.312 (5) |
| C25—C27A | 1.552 (7) | C34—F74 | 1.314 (5) |
| C25—C28A | 1.588 (7) | C34—F73 | 1.315 (5) |
| C25—C28 | 1.600 (5) | F73A—C34A | 1.415 (12) |
| Al4—O10 | 1.677 (2) | F74A—C34A | 1.280 (12) |
| Al4—O12 | 1.696 (2) | F75A—C34A | 1.327 (14) |
| Al4—O11 | 1.698 (2) | F76A—C35A | 1.315 (6) |
| Al4—F04 | 1.7635 (9) | F77A—C35A | 1.320 (6) |
| F04—Al4iv | 1.7635 (9) | F78A—C35A | 1.307 (7) |
| O12—C45 | 1.352 (4) | F79A—C36A | 1.298 (6) |
| F90—C40 | 1.337 (4) | F80A—C36A | 1.298 (6) |
| O10—C37 | 1.350 (4) | F81A—C36A | 1.289 (6) |
| F89—C40 | 1.294 (4) | F66—C30 | 1.343 (8) |
| F96—C43 | 1.345 (4) | F64—C30 | 1.341 (9) |
| F87—C39 | 1.327 (5) | F65—C30 | 1.300 (8) |
| O11—C41 | 1.354 (4) | C31—F67 | 1.328 (4) |
| F99—C44 | 1.329 (5) | C31—F69 | 1.342 (4) |
| F107—C48 | 1.311 (4) | C31—F68 | 1.352 (4) |
| F106—C48 | 1.291 (4) | C32—F72 | 1.318 (4) |
| F84—C38 | 1.358 (5) | C32—F70 | 1.319 (5) |
| F88—C40 | 1.315 (4) | C32—F71 | 1.324 (4) |
| F105—C47 | 1.317 (4) | F64A—C30A | 1.340 (15) |
| F102—C46 | 1.301 (4) | F66A—C30A | 1.446 (15) |
| F98—C44 | 1.330 (4) | C30A—F65A | 1.414 (17) |
| F93—C42 | 1.344 (5) | F67A—C31A | 1.262 (6) |
| F104—C47 | 1.306 (4) | F68A—C31A | 1.251 (7) |
| F97—C44 | 1.342 (5) | F69A—C31A | 1.267 (7) |
| F95—C43 | 1.303 (5) | C32A—F71A | 1.307 (7) |
| F94—C43 | 1.336 (5) | C32A—F72A | 1.310 (6) |
| C41—C42 | 1.542 (5) | C32A—F70A | 1.313 (6) |
| C41—C44 | 1.546 (5) | C26—F55 | 1.322 (4) |
| C41—C43 | 1.547 (5) | C26—F57 | 1.324 (4) |
| F86—C39 | 1.332 (5) | C27—F59 | 1.331 (4) |
| F101—C46 | 1.340 (4) | C27—F58 | 1.335 (4) |
| F85—C39 | 1.319 (5) | C27—F60 | 1.341 (5) |
| F92—C42 | 1.327 (5) | C28—F63 | 1.313 (4) |
| F83—C38 | 1.315 (5) | C28—F62 | 1.328 (4) |
| C37—C38 | 1.538 (5) | C28—F61 | 1.330 (4) |
| C37—C39 | 1.547 (5) | C26A—F55A | 1.322 (7) |
| C37—C40 | 1.557 (4) | C26A—F57A | 1.327 (7) |
| F91—C42 | 1.306 (5) | C27A—F59A | 1.378 (8) |
| F82—C38 | 1.318 (5) | C27A—F58A | 1.378 (7) |
| C45—C46 | 1.529 (5) | C27A—F60A | 1.381 (8) |
| C45—C47 | 1.546 (5) | C28A—F62A | 1.246 (7) |
| C45—C48 | 1.559 (5) | C28A—F63A | 1.247 (8) |
| C48—F108 | 1.313 (4) | C28A—F61A | 1.252 (7) |
| O2—Al1—O3 | 111.84 (10) | F91—C42—F93 | 107.1 (4) |
| O2—Al1—O1 | 116.75 (11) | F92—C42—F93 | 107.3 (4) |
| O3—Al1—O1 | 112.74 (11) | F91—C42—C41 | 110.6 (4) |
| O2—Al1—F01 | 108.10 (8) | F92—C42—C41 | 112.3 (3) |
| O3—Al1—F01 | 106.04 (8) | F93—C42—C41 | 110.3 (3) |
| O1—Al1—F01 | 100.01 (8) | F83—C38—F82 | 107.3 (3) |
| Al1—F01—Al1i | 180.00 (5) | F83—C38—F84 | 106.8 (3) |
| C9—O3—Al1 | 146.80 (18) | F82—C38—F84 | 108.1 (3) |
| C5—O2—Al1 | 154.47 (19) | F83—C38—C37 | 112.1 (3) |
| C1—O1—Al1 | 147.09 (19) | F82—C38—C37 | 113.1 (3) |
| F25—C12—F26 | 108.3 (3) | F84—C38—C37 | 109.2 (3) |
| F25—C12—F27 | 107.0 (3) | C105—N1—C109 | 109.5 (2) |
| F26—C12—F27 | 107.8 (3) | C105—N1—C113 | 111.2 (2) |
| F25—C12—C9 | 111.2 (2) | C109—N1—C113 | 108.9 (2) |
| F26—C12—C9 | 112.7 (3) | C105—N1—C101 | 107.9 (2) |
| F27—C12—C9 | 109.6 (2) | C109—N1—C101 | 110.9 (2) |
| F23—C11—F24 | 108.0 (3) | C113—N1—C101 | 108.5 (2) |
| F23—C11—F22 | 107.5 (3) | C105—C106—C107 | 109.2 (2) |
| F24—C11—F22 | 107.3 (2) | C105—C106—H10A | 109.8 |
| F23—C11—C9 | 111.5 (2) | C107—C106—H10A | 109.8 |
| F24—C11—C9 | 112.1 (2) | C105—C106—H10B | 109.8 |
| F22—C11—C9 | 110.3 (3) | C107—C106—H10B | 109.8 |
| F17—C8—F16 | 107.3 (3) | H10A—C106—H10B | 108.3 |
| F17—C8—F18 | 108.1 (3) | C114—C113—N1 | 116.4 (2) |
| F16—C8—F18 | 107.5 (3) | C114—C113—H11A | 108.2 |
| F17—C8—C5 | 110.9 (3) | N1—C113—H11A | 108.2 |
| F16—C8—C5 | 109.7 (3) | C114—C113—H11B | 108.2 |
| F18—C8—C5 | 113.1 (3) | N1—C113—H11B | 108.2 |
| O1—C1—C4 | 110.6 (2) | H11A—C113—H11B | 107.3 |
| O1—C1—C3 | 107.7 (2) | N1—C105—C106 | 116.9 (2) |
| C4—C1—C3 | 109.8 (3) | N1—C105—H10C | 108.1 |
| O1—C1—C2 | 109.4 (3) | C106—C105—H10C | 108.1 |
| C4—C1—C2 | 109.3 (3) | N1—C105—H10D | 108.1 |
| C3—C1—C2 | 110.1 (3) | C106—C105—H10D | 108.1 |
| F20—C10—F19 | 107.7 (3) | H10C—C105—H10D | 107.3 |
| F20—C10—F21 | 106.7 (3) | C115—C114—C113 | 109.4 (2) |
| F19—C10—F21 | 107.4 (2) | C115—C114—H11C | 109.8 |
| F20—C10—C9 | 111.3 (2) | C113—C114—H11C | 109.8 |
| F19—C10—C9 | 112.4 (2) | C115—C114—H11D | 109.8 |
| F21—C10—C9 | 111.0 (2) | C113—C114—H11D | 109.8 |
| O2—C5—C7 | 109.5 (3) | H11C—C114—H11D | 108.2 |
| O2—C5—C8 | 110.1 (2) | C102—C101—N1 | 116.1 (2) |
| C7—C5—C8 | 109.5 (3) | C102—C101—H10E | 108.3 |
| O2—C5—C6 | 108.8 (2) | N1—C101—H10E | 108.3 |
| C7—C5—C6 | 109.8 (3) | C102—C101—H10F | 108.3 |
| C8—C5—C6 | 109.2 (3) | N1—C101—H10F | 108.3 |
| F9—C4—F8 | 107.9 (3) | H10E—C101—H10F | 107.4 |
| F9—C4—F7 | 106.9 (3) | C110—C109—N1 | 115.5 (2) |
| F8—C4—F7 | 107.9 (3) | C110—C109—H10G | 108.4 |
| F9—C4—C1 | 110.7 (3) | N1—C109—H10G | 108.4 |
| F8—C4—C1 | 112.7 (3) | C110—C109—H10H | 108.4 |
| F7—C4—C1 | 110.5 (3) | N1—C109—H10H | 108.4 |
| O3—C9—C11 | 107.7 (2) | H10G—C109—H10H | 107.5 |
| O3—C9—C10 | 110.8 (2) | C116—C115—C114 | 111.9 (3) |
| C11—C9—C10 | 109.4 (2) | C116—C115—H11E | 109.2 |
| O3—C9—C12 | 110.1 (2) | C114—C115—H11E | 109.2 |
| C11—C9—C12 | 109.3 (2) | C116—C115—H11F | 109.2 |
| C10—C9—C12 | 109.5 (2) | C114—C115—H11F | 109.2 |
| F13—C7—F14 | 106.7 (3) | H11E—C115—H11F | 107.9 |
| F13—C7—F15 | 107.0 (3) | C109—C110—C111 | 110.2 (3) |
| F14—C7—F15 | 107.6 (3) | C109—C110—H11G | 109.6 |
| F13—C7—C5 | 111.2 (3) | C111—C110—H11G | 109.6 |
| F14—C7—C5 | 112.2 (3) | C109—C110—H11H | 109.6 |
| F15—C7—C5 | 111.9 (3) | C111—C110—H11H | 109.6 |
| F11—C6—F10 | 108.4 (3) | H11G—C110—H11H | 108.1 |
| F11—C6—F12 | 107.6 (3) | C115—C116—H11I | 109.5 |
| F10—C6—F12 | 107.2 (3) | C115—C116—H11J | 109.5 |
| F11—C6—C5 | 111.4 (3) | H11I—C116—H11J | 109.5 |
| F10—C6—C5 | 112.3 (3) | C115—C116—H11K | 109.5 |
| F12—C6—C5 | 109.7 (3) | H11I—C116—H11K | 109.5 |
| F5—C3—F4 | 107.2 (3) | H11J—C116—H11K | 109.5 |
| F5—C3—F6 | 107.9 (3) | C108—C107—C106 | 112.8 (3) |
| F4—C3—F6 | 108.3 (3) | C108—C107—H10I | 109.0 |
| F5—C3—C1 | 110.5 (3) | C106—C107—H10I | 109.0 |
| F4—C3—C1 | 110.6 (3) | C108—C107—H10J | 109.0 |
| F6—C3—C1 | 112.1 (3) | C106—C107—H10J | 109.0 |
| F2—C2—F1 | 107.5 (3) | H10I—C107—H10J | 107.8 |
| F2—C2—F3 | 108.0 (3) | C101—C102—C103 | 109.8 (3) |
| F1—C2—F3 | 107.4 (3) | C101—C102—H10K | 109.7 |
| F2—C2—C1 | 111.1 (3) | C103—C102—H10K | 109.7 |
| F1—C2—C1 | 112.4 (3) | C101—C102—H10L | 109.7 |
| F3—C2—C1 | 110.2 (3) | C103—C102—H10L | 109.7 |
| O4—Al2—O6 | 112.05 (10) | H10K—C102—H10L | 108.2 |
| O4—Al2—O5 | 116.98 (11) | C112—C111—C110 | 111.4 (3) |
| O6—Al2—O5 | 112.67 (11) | C112—C111—H11L | 109.3 |
| O4—Al2—F02 | 107.09 (8) | C110—C111—H11L | 109.3 |
| O6—Al2—F02 | 106.40 (8) | C112—C111—H11M | 109.3 |
| O5—Al2—F02 | 100.23 (8) | C110—C111—H11M | 109.3 |
| Al2—F02—Al2ii | 180.00 (4) | H11L—C111—H11M | 108.0 |
| C21—O6—Al2 | 148.51 (18) | C111—C112—H11N | 109.5 |
| C17—O5—Al2 | 146.50 (19) | C111—C112—H11O | 109.5 |
| C13—O4—Al2 | 152.32 (19) | H11N—C112—H11O | 109.5 |
| O6—C21—C24 | 111.1 (2) | C111—C112—H11P | 109.5 |
| O6—C21—C23 | 107.6 (2) | H11N—C112—H11P | 109.5 |
| C24—C21—C23 | 109.2 (2) | H11O—C112—H11P | 109.5 |
| O6—C21—C22 | 110.5 (2) | C104—C103—C102 | 114.3 (3) |
| C24—C21—C22 | 110.1 (2) | C104—C103—H10M | 108.7 |
| C23—C21—C22 | 108.1 (2) | C102—C103—H10M | 108.7 |
| O4—C13—C14 | 109.1 (3) | C104—C103—H10N | 108.7 |
| O4—C13—C15 | 108.5 (3) | C102—C103—H10N | 108.7 |
| C14—C13—C15 | 109.5 (3) | H10M—C103—H10N | 107.6 |
| O4—C13—C16 | 110.7 (2) | C107—C108—H10O | 109.5 |
| C14—C13—C16 | 110.3 (3) | C107—C108—H10P | 109.5 |
| C15—C13—C16 | 108.7 (3) | H10O—C108—H10P | 109.5 |
| O5—C17—C18 | 110.6 (3) | C107—C108—H10Q | 109.5 |
| O5—C17—C20 | 110.0 (3) | H10O—C108—H10Q | 109.5 |
| C18—C17—C20 | 109.9 (3) | H10P—C108—H10Q | 109.5 |
| O5—C17—C19 | 107.3 (2) | C103—C104—H10R | 109.5 |
| C18—C17—C19 | 110.7 (3) | C103—C104—H10S | 109.5 |
| C20—C17—C19 | 108.3 (3) | H10R—C104—H10S | 109.5 |
| F45—C20—F43 | 108.9 (3) | C103—C104—H10T | 109.5 |
| F45—C20—F44 | 107.6 (3) | H10R—C104—H10T | 109.5 |
| F43—C20—F44 | 108.1 (3) | H10S—C104—H10T | 109.5 |
| F45—C20—C17 | 110.6 (3) | C205—N2—C209 | 109.0 (2) |
| F43—C20—C17 | 109.8 (3) | C205—N2—C213 | 108.7 (2) |
| F44—C20—C17 | 111.7 (3) | C209—N2—C213 | 111.0 (2) |
| F51—C23—F49 | 109.8 (3) | C205—N2—C201 | 111.2 (2) |
| F51—C23—F50 | 106.0 (3) | C209—N2—C201 | 108.4 (2) |
| F49—C23—F50 | 104.6 (3) | C213—N2—C201 | 108.5 (2) |
| F51—C23—C21 | 111.8 (3) | C214—C213—N2 | 116.5 (2) |
| F49—C23—C21 | 113.7 (3) | C214—C213—H21A | 108.2 |
| F50—C23—C21 | 110.5 (2) | N2—C213—H21A | 108.2 |
| F47—C22—F48 | 108.4 (3) | C214—C213—H21P | 108.2 |
| F47—C22—F46 | 108.3 (3) | N2—C213—H21P | 108.2 |
| F48—C22—F46 | 104.4 (3) | H21A—C213—H21P | 107.3 |
| F47—C22—C21 | 111.4 (3) | C209—C210—C211 | 110.5 (2) |
| F48—C22—C21 | 113.9 (3) | C209—C210—H21B | 109.5 |
| F46—C22—C21 | 110.1 (3) | C211—C210—H21B | 109.5 |
| F34—C16—F35 | 107.2 (3) | C209—C210—H21C | 109.5 |
| F34—C16—F36 | 110.6 (3) | C211—C210—H21C | 109.5 |
| F35—C16—F36 | 108.8 (3) | H21B—C210—H21C | 108.1 |
| F34—C16—C13 | 112.4 (3) | C202—C201—N2 | 116.1 (2) |
| F35—C16—C13 | 109.5 (3) | C202—C201—H20A | 108.3 |
| F36—C16—C13 | 108.4 (3) | N2—C201—H20A | 108.3 |
| F42—C19—F41 | 109.4 (3) | C202—C201—H20B | 108.3 |
| F42—C19—F40 | 108.4 (3) | N2—C201—H20B | 108.3 |
| F41—C19—F40 | 106.5 (3) | H20A—C201—H20B | 107.4 |
| F42—C19—C17 | 112.2 (3) | C210—C209—N2 | 116.5 (2) |
| F41—C19—C17 | 110.4 (3) | C210—C209—H20C | 108.2 |
| F40—C19—C17 | 109.8 (3) | N2—C209—H20C | 108.2 |
| F54—C24—F52 | 108.9 (3) | C210—C209—H20D | 108.2 |
| F54—C24—F53 | 105.1 (3) | N2—C209—H20D | 108.2 |
| F52—C24—F53 | 102.5 (3) | H20C—C209—H20D | 107.3 |
| F54—C24—C21 | 112.7 (3) | C213—C214—C215 | 109.7 (2) |
| F52—C24—C21 | 116.2 (3) | C213—C214—H21D | 109.7 |
| F53—C24—C21 | 110.3 (3) | C215—C214—H21D | 109.7 |
| F33—C15—F32 | 108.4 (4) | C213—C214—H21E | 109.7 |
| F33—C15—F31 | 108.1 (3) | C215—C214—H21E | 109.7 |
| F32—C15—F31 | 108.9 (3) | H21D—C214—H21E | 108.2 |
| F33—C15—C13 | 111.4 (3) | C205—C206—C207 | 109.6 (3) |
| F32—C15—C13 | 112.1 (3) | C205—C206—H20E | 109.7 |
| F31—C15—C13 | 107.9 (3) | C207—C206—H20E | 109.7 |
| F39—C18—F38 | 107.1 (3) | C205—C206—H20F | 109.7 |
| F39—C18—F37 | 107.9 (4) | C207—C206—H20F | 109.7 |
| F38—C18—F37 | 108.5 (4) | H20E—C206—H20F | 108.2 |
| F39—C18—C17 | 110.9 (3) | C216—C215—C214 | 112.1 (3) |
| F38—C18—C17 | 112.5 (3) | C216—C215—H21F | 109.2 |
| F37—C18—C17 | 109.9 (3) | C214—C215—H21F | 109.2 |
| F30—C14—F28 | 107.3 (4) | C216—C215—H21G | 109.2 |
| F30—C14—F29 | 109.6 (4) | C214—C215—H21G | 109.2 |
| F28—C14—F29 | 108.6 (4) | H21F—C215—H21G | 107.9 |
| F30—C14—C13 | 112.4 (4) | C212—C211—C210 | 112.8 (3) |
| F28—C14—C13 | 111.1 (4) | C212—C211—H21H | 109.0 |
| F29—C14—C13 | 107.8 (4) | C210—C211—H21H | 109.0 |
| O9A—Al3—O8 | 84.8 (3) | C212—C211—H21I | 109.0 |
| O9A—Al3—O7 | 124.9 (3) | C210—C211—H21I | 109.0 |
| O8—Al3—O7 | 121.24 (14) | H21H—C211—H21I | 107.8 |
| O9A—Al3—O9 | 25.7 (3) | C201—C202—C203 | 109.4 (3) |
| O8—Al3—O9 | 110.48 (15) | C201—C202—H20G | 109.8 |
| O7—Al3—O9 | 107.69 (13) | C203—C202—H20G | 109.8 |
| O9A—Al3—O8A | 109.5 (4) | C201—C202—H20H | 109.8 |
| O8—Al3—O8A | 24.8 (2) | C203—C202—H20H | 109.8 |
| O7—Al3—O8A | 106.0 (2) | H20G—C202—H20H | 108.2 |
| O9—Al3—O8A | 135.1 (2) | N2—C205—C206 | 116.2 (2) |
| O9A—Al3—F03 | 112.7 (2) | N2—C205—H20I | 108.2 |
| O8—Al3—F03 | 112.09 (11) | C206—C205—H20I | 108.2 |
| O7—Al3—F03 | 101.21 (8) | N2—C205—H20J | 108.2 |
| O9—Al3—F03 | 102.19 (11) | C206—C205—H20J | 108.2 |
| O8A—Al3—F03 | 99.3 (2) | H20I—C205—H20J | 107.4 |
| Al3—F03—Al3iii | 180.0 | C215—C216—H21J | 109.5 |
| C25—O7—Al3 | 146.65 (19) | C215—C216—H21K | 109.5 |
| O8A—C29—O8 | 31.4 (3) | H21J—C216—H21K | 109.5 |
| O8A—C29—C30A | 112.5 (6) | C215—C216—H21L | 109.5 |
| O8—C29—C30A | 138.8 (6) | H21J—C216—H21L | 109.5 |
| O8A—C29—C32 | 135.0 (4) | H21K—C216—H21L | 109.5 |
| O8—C29—C32 | 106.2 (2) | C208—C207—C206 | 112.2 (3) |
| C30A—C29—C32 | 95.6 (6) | C208—C207—H20K | 109.2 |
| O8A—C29—C32A | 110.8 (4) | C206—C207—H20K | 109.2 |
| O8—C29—C32A | 86.0 (3) | C208—C207—H20L | 109.2 |
| C30A—C29—C32A | 100.9 (6) | C206—C207—H20L | 109.2 |
| C32—C29—C32A | 26.2 (2) | H20K—C207—H20L | 107.9 |
| O8A—C29—C30 | 82.9 (4) | C211—C212—H21M | 109.5 |
| O8—C29—C30 | 108.8 (3) | C211—C212—H21N | 109.5 |
| C30A—C29—C30 | 30.2 (5) | H21M—C212—H21N | 109.5 |
| C32—C29—C30 | 114.8 (4) | C211—C212—H21O | 109.5 |
| C32A—C29—C30 | 107.5 (4) | H21M—C212—H21O | 109.5 |
| O8A—C29—C31A | 121.1 (4) | H21N—C212—H21O | 109.5 |
| O8—C29—C31A | 113.9 (3) | C204—C203—C202 | 114.4 (3) |
| C30A—C29—C31A | 103.1 (6) | C204—C203—H20M | 108.7 |
| C32—C29—C31A | 82.7 (3) | C202—C203—H20M | 108.7 |
| C32A—C29—C31A | 106.3 (3) | C204—C203—H20N | 108.7 |
| C30—C29—C31A | 126.4 (4) | C202—C203—H20N | 108.7 |
| O8A—C29—C31 | 99.0 (4) | H20M—C203—H20N | 107.6 |
| O8—C29—C31 | 104.6 (3) | C207—C208—H20O | 109.5 |
| C30A—C29—C31 | 99.7 (6) | C207—C208—H20P | 109.5 |
| C32—C29—C31 | 110.5 (3) | H20O—C208—H20P | 109.5 |
| C32A—C29—C31 | 133.3 (3) | C207—C208—H20Q | 109.5 |
| C30—C29—C31 | 111.3 (4) | H20O—C208—H20Q | 109.5 |
| C31A—C29—C31 | 27.7 (2) | H20P—C208—H20Q | 109.5 |
| O9—C33—O9A | 32.5 (3) | C203—C204—H20R | 109.5 |
| O9—C33—C36A | 114.4 (3) | C203—C204—H20S | 109.5 |
| O9A—C33—C36A | 105.0 (4) | H20R—C204—H20S | 109.5 |
| O9—C33—C34 | 115.0 (3) | C203—C204—H20T | 109.5 |
| O9A—C33—C34 | 103.6 (3) | H20R—C204—H20T | 109.5 |
| C36A—C33—C34 | 125.1 (3) | H20S—C204—H20T | 109.5 |
| O9—C33—C34A | 117.7 (4) | C26—F56—C26A | 38.9 (3) |
| O9A—C33—C34A | 97.9 (5) | C33—O9—Al3 | 146.1 (2) |
| C36A—C33—C34A | 113.6 (5) | F80—C36—F79 | 106.6 (3) |
| C34—C33—C34A | 16.1 (5) | F80—C36—F81 | 105.3 (4) |
| O9—C33—C35A | 72.2 (3) | F79—C36—F81 | 104.3 (3) |
| O9A—C33—C35A | 102.3 (4) | F80—C36—C33 | 112.8 (3) |
| C36A—C33—C35A | 127.6 (3) | F79—C36—C33 | 117.1 (3) |
| C34—C33—C35A | 89.7 (3) | F81—C36—C33 | 109.8 (3) |
| C34A—C33—C35A | 105.7 (5) | F76—C35—F77 | 105.7 (3) |
| O9—C33—C36 | 112.7 (3) | F76—C35—F78 | 106.2 (4) |
| O9A—C33—C36 | 90.0 (3) | F77—C35—F78 | 104.5 (3) |
| C36A—C33—C36 | 27.9 (2) | F76—C35—C33 | 111.8 (3) |
| C34—C33—C36 | 108.2 (3) | F77—C35—C33 | 116.1 (3) |
| C34A—C33—C36 | 93.3 (5) | F78—C35—C33 | 111.8 (3) |
| C35A—C33—C36 | 155.5 (3) | F75—C34—F74 | 106.6 (4) |
| O9—C33—C35 | 107.9 (3) | F75—C34—F73 | 107.9 (4) |
| O9A—C33—C35 | 138.8 (4) | F74—C34—F73 | 107.2 (4) |
| C36A—C33—C35 | 78.3 (3) | F75—C34—C33 | 109.3 (3) |
| C34—C33—C35 | 107.5 (3) | F74—C34—C33 | 110.1 (3) |
| C34A—C33—C35 | 118.7 (5) | F73—C34—C33 | 115.3 (3) |
| C35A—C33—C35 | 52.4 (3) | C33—O9A—Al3 | 154.1 (6) |
| C36—C33—C35 | 105.0 (2) | F74A—C34A—F75A | 112.2 (12) |
| O7—C25—C26A | 114.7 (3) | F74A—C34A—F73A | 104.4 (10) |
| O7—C25—C26 | 112.3 (3) | F75A—C34A—F73A | 105.8 (8) |
| C26A—C25—C26 | 33.6 (2) | F74A—C34A—C33 | 113.8 (9) |
| O7—C25—C27 | 109.4 (2) | F75A—C34A—C33 | 112.7 (8) |
| C26A—C25—C27 | 133.1 (3) | F73A—C34A—C33 | 107.2 (7) |
| C26—C25—C27 | 113.4 (3) | F78A—C35A—F76A | 110.9 (5) |
| O7—C25—C27A | 100.3 (3) | F78A—C35A—F77A | 110.4 (5) |
| C26A—C25—C27A | 98.7 (3) | F76A—C35A—F77A | 110.7 (5) |
| C26—C25—C27A | 65.8 (3) | F78A—C35A—C33 | 101.6 (5) |
| C27—C25—C27A | 57.3 (3) | F76A—C35A—C33 | 109.2 (5) |
| O7—C25—C28A | 111.9 (3) | F77A—C35A—C33 | 113.8 (5) |
| C26A—C25—C28A | 122.2 (3) | F81A—C36A—F79A | 113.5 (5) |
| C26—C25—C28A | 135.8 (3) | F81A—C36A—F80A | 112.2 (5) |
| C27—C25—C28A | 48.3 (3) | F79A—C36A—F80A | 111.4 (5) |
| C27A—C25—C28A | 104.8 (4) | F81A—C36A—C33 | 111.9 (6) |
| O7—C25—C28 | 108.1 (2) | F79A—C36A—C33 | 103.0 (5) |
| C26A—C25—C28 | 74.4 (3) | F80A—C36A—C33 | 104.1 (5) |
| C26—C25—C28 | 106.7 (2) | C29—O8—Al3 | 147.4 (2) |
| C27—C25—C28 | 106.7 (3) | F67—C31—F69 | 109.9 (3) |
| C27A—C25—C28 | 151.2 (3) | F67—C31—F68 | 108.3 (3) |
| C28A—C25—C28 | 59.9 (3) | F69—C31—F68 | 108.0 (3) |
| O10—Al4—O12 | 113.88 (12) | F67—C31—C29 | 111.3 (3) |
| O10—Al4—O11 | 115.00 (12) | F69—C31—C29 | 110.7 (3) |
| O12—Al4—O11 | 111.87 (12) | F68—C31—C29 | 108.5 (3) |
| O10—Al4—F04 | 104.93 (11) | F72—C32—F70 | 109.4 (4) |
| O12—Al4—F04 | 105.13 (10) | F72—C32—F71 | 108.1 (3) |
| O11—Al4—F04 | 104.80 (9) | F70—C32—F71 | 108.9 (4) |
| Al4iv—F04—Al4 | 180.0 | F72—C32—C29 | 109.1 (3) |
| C45—O12—Al4 | 149.6 (2) | F70—C32—C29 | 111.4 (3) |
| C37—O10—Al4 | 159.7 (2) | F71—C32—C29 | 109.8 (3) |
| C41—O11—Al4 | 148.1 (2) | F65—C30—F64 | 110.8 (6) |
| O11—C41—C42 | 110.9 (3) | F65—C30—F66 | 109.4 (6) |
| O11—C41—C44 | 110.6 (3) | F64—C30—F66 | 109.1 (6) |
| C42—C41—C44 | 108.8 (3) | F65—C30—C29 | 111.7 (5) |
| O11—C41—C43 | 107.3 (3) | F64—C30—C29 | 106.9 (5) |
| C42—C41—C43 | 110.4 (3) | F66—C30—C29 | 108.8 (5) |
| C44—C41—C43 | 108.8 (3) | C29—O8A—Al3 | 153.4 (6) |
| O10—C37—C38 | 109.6 (3) | F64A—C30A—F65A | 109.6 (10) |
| O10—C37—C39 | 108.2 (3) | F64A—C30A—F66A | 94.7 (10) |
| C38—C37—C39 | 109.7 (3) | F65A—C30A—F66A | 95.5 (9) |
| O10—C37—C40 | 110.5 (2) | F64A—C30A—C29 | 116.3 (10) |
| C38—C37—C40 | 109.7 (3) | F65A—C30A—C29 | 117.1 (11) |
| C39—C37—C40 | 109.1 (3) | F66A—C30A—C29 | 119.9 (9) |
| F99—C44—F98 | 108.6 (3) | F71A—C32A—F72A | 103.8 (5) |
| F99—C44—F97 | 106.7 (3) | F71A—C32A—F70A | 104.2 (6) |
| F98—C44—F97 | 106.9 (3) | F72A—C32A—F70A | 104.1 (5) |
| F99—C44—C41 | 113.0 (3) | F71A—C32A—C29 | 110.4 (5) |
| F98—C44—C41 | 110.5 (3) | F72A—C32A—C29 | 124.8 (6) |
| F97—C44—C41 | 111.0 (3) | F70A—C32A—C29 | 107.6 (5) |
| O12—C45—C46 | 110.9 (3) | F68A—C31A—F67A | 106.8 (5) |
| O12—C45—C47 | 110.7 (3) | F68A—C31A—F69A | 106.6 (6) |
| C46—C45—C47 | 109.1 (3) | F67A—C31A—F69A | 105.9 (6) |
| O12—C45—C48 | 107.2 (2) | F68A—C31A—C29 | 106.8 (6) |
| C46—C45—C48 | 110.3 (3) | F67A—C31A—C29 | 118.6 (5) |
| C47—C45—C48 | 108.7 (2) | F69A—C31A—C29 | 111.6 (6) |
| F106—C48—F107 | 107.7 (3) | F56—C26—F55 | 109.0 (3) |
| F106—C48—F108 | 109.4 (3) | F56—C26—F57 | 108.8 (3) |
| F107—C48—F108 | 106.4 (3) | F55—C26—F57 | 107.8 (3) |
| F106—C48—C45 | 111.4 (3) | F56—C26—C25 | 110.2 (3) |
| F107—C48—C45 | 113.0 (3) | F55—C26—C25 | 107.7 (3) |
| F108—C48—C45 | 108.8 (3) | F57—C26—C25 | 113.2 (3) |
| F104—C47—F105 | 109.7 (3) | F59—C27—F58 | 107.6 (3) |
| F104—C47—F103 | 104.4 (3) | F59—C27—F60 | 106.4 (3) |
| F105—C47—F103 | 105.1 (3) | F58—C27—F60 | 107.8 (3) |
| F104—C47—C45 | 112.2 (3) | F59—C27—C25 | 109.6 (3) |
| F105—C47—C45 | 113.8 (3) | F58—C27—C25 | 111.6 (3) |
| F103—C47—C45 | 110.9 (3) | F60—C27—C25 | 113.6 (3) |
| F89—C40—F88 | 110.1 (3) | F63—C28—F62 | 107.0 (3) |
| F89—C40—F90 | 105.5 (3) | F63—C28—F61 | 107.7 (3) |
| F88—C40—F90 | 107.0 (3) | F62—C28—F61 | 105.8 (3) |
| F89—C40—C37 | 111.3 (3) | F63—C28—C25 | 112.5 (3) |
| F88—C40—C37 | 113.0 (3) | F62—C28—C25 | 110.6 (3) |
| F90—C40—C37 | 109.6 (3) | F61—C28—C25 | 112.8 (3) |
| F100—C46—F102 | 108.6 (3) | F55A—C26A—F56 | 110.9 (5) |
| F100—C46—F101 | 106.5 (3) | F55A—C26A—F57A | 110.7 (6) |
| F102—C46—F101 | 105.0 (3) | F56—C26A—F57A | 110.2 (5) |
| F100—C46—C45 | 112.2 (3) | F55A—C26A—C25 | 97.7 (6) |
| F102—C46—C45 | 114.4 (3) | F56—C26A—C25 | 110.4 (4) |
| F101—C46—C45 | 109.5 (3) | F57A—C26A—C25 | 116.4 (6) |
| F95—C43—F94 | 108.1 (4) | F59A—C27A—F58A | 99.0 (6) |
| F95—C43—F96 | 108.0 (4) | F59A—C27A—F60A | 98.5 (6) |
| F94—C43—F96 | 106.6 (3) | F58A—C27A—F60A | 98.6 (6) |
| F95—C43—C41 | 112.2 (3) | F59A—C27A—C25 | 118.9 (7) |
| F94—C43—C41 | 109.6 (3) | F58A—C27A—C25 | 118.2 (6) |
| F96—C43—C41 | 112.1 (3) | F60A—C27A—C25 | 119.3 (6) |
| F85—C39—F87 | 108.2 (3) | F62A—C28A—F63A | 115.6 (7) |
| F85—C39—F86 | 107.8 (4) | F62A—C28A—F61A | 115.2 (6) |
| F87—C39—F86 | 108.0 (3) | F63A—C28A—F61A | 115.4 (6) |
| F85—C39—C37 | 112.0 (3) | F62A—C28A—C25 | 101.5 (6) |
| F87—C39—C37 | 110.9 (3) | F63A—C28A—C25 | 99.3 (9) |
| F86—C39—C37 | 109.6 (3) | F61A—C28A—C25 | 106.9 (6) |
| F91—C42—F92 | 109.0 (4) |
| Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1, −y+1, −z+1; (iii) −x+2, −y, −z+1; (iv) −x, −y+2, −z. |
Bihlmeier, A., Gonsior, M., Raabe, I., Trapp, N. & Krossing, I. (2004). Chem. Eur. J. 10, 5041–5051.
Crystal Impact (2006). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany.
Krossing, I. & Raabe, I. (2004a). Chem. Eur. J. 10, 5017–5030.
Krossing, I. & Raabe, I. (2004b). Angew. Chem. Int. Ed. 43, 2066–2090.
Raabe, I., Wagner, K., Guttsche, K., Steinfeld, G. & Krossing, I. (2007). J. Chem. Soc. Dalton Trans. In preparation.. Any update?
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.
Stoe & Cie (2003). CELL, XPOSE and X-RED. Stoe & Cie GmbH, Darmstadt, Germany.
[n-Bu4N]+[(RO)3Al—F—Al(OR)3]- (I) {with R = C(CF3)3)} has been prepared from Ag[(RO)3Al—F—Al(OR)3] and n-Bu4NBr in CH2Cl2. The intramolecular distances in (I) (d(Al—O)av = 1.700 A, d(Al—F)av = 1.766 Å, d(C—N) = 1.525 Å are similar to those found in other [n-Bu4N]+ or [(RO)3Al—F—Al(OR)3]- salts (Bihlmeier et al., 2004, Raabe et al., 2007). Only weak interactions below the sum of the van-der-Waals radii (r(F+H) = 2.6 Å) are found between the cations and anions. (I) is considerably soluble in CH2Cl2, which makes this salt a possible candidate as supporting electrolyte for electrochemical applications in non-polar solvents. Besides, the [(RO)3Al—F—Al(OR)3]- anion is very stable against oxidation (Krossing and Raabe, 2004a,b).