Key indicators
- Single-crystal X-ray study
- T = 140 K
- Mean (C-C) = 0.005 Å
- Disorder in main residue
- R factor = 0.075
- wR factor = 0.216
- Data-to-parameter ratio = 10.7
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT213_ALERT_2_A Atom F63A has ADP max/min Ratio ............. 5.90 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_A Atom O8A has ADP max/min Ratio ............. 5.90 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_A Large Non-Solvent F Ueq(max)/Ueq(min) ... 10.00 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_A Large Non-Solvent F Ueq(max)/Ueq(min) ... 6.56 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C24
| Author Response: at 140K, CF3 groups are still moving
|
Alert level B
DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00
_refine_diff_density_min given = -1.385
Test value = -1.300
DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 1.482
Test value = 1.300
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 1.48 e/A
PLAT098_ALERT_2_B Minimum (Negative) Residual Density ............ -1.38 e/A
PLAT213_ALERT_2_B Atom F71A has ADP max/min Ratio ............. 4.10 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_B Large Non-Solvent F Ueq(max)/Ueq(min) ... 3.55 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C28A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C31A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C32A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C34A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C23
| Author Response: at 140K, CF3 groups are still moving
|
Alert level C
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg.
PLAT213_ALERT_2_C Atom F76 has ADP max/min Ratio ............. 3.50 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F61A has ADP max/min Ratio ............. 3.40 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F69A has ADP max/min Ratio ............. 3.20 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F74A has ADP max/min Ratio ............. 3.20 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F79A has ADP max/min Ratio ............. 4.00 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F80A has ADP max/min Ratio ............. 3.10 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom O9A has ADP max/min Ratio ............. 3.30 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom C36A has ADP max/min Ratio ............. 3.40 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F47 has ADP max/min Ratio ............. 3.70 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F51 has ADP max/min Ratio ............. 3.30 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT213_ALERT_2_C Atom F54 has ADP max/min Ratio ............. 3.60 prola
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.56 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_C Large Non-Solvent F Ueq(max)/Ueq(min) ... 2.73 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.70 Ratio
| Author Response: at 140K, CF3 groups are still moving
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for F56
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O8A
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O9A
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O10
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C26
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C33
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C26A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36A
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Al4
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C38
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C41
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C42
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C46
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C47
| Author Response: at 140K, CF3 groups are still moving
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C48
| Author Response: at 140K, CF3 groups are still moving
|
PLAT301_ALERT_3_C Main Residue Disorder ......................... 16.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 31.40 Deg.
O8A -C29 -O8 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 26.20 Deg.
C32 -C29 -C32A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 30.20 Deg.
C30A -C29 -C30 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 27.70 Deg.
C31A -C29 -C31 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 32.50 Deg.
O9 -C33 -O9A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 16.10 Deg.
C34 -C33 -C34A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 27.90 Deg.
C36A -C33 -C36 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 33.60 Deg.
C26A -C25 -C26 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 38.90 Deg.
C26 -F56 -C26A 1.555 1.555 1.555
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 149
5 ALERT level A = In general: serious problem
12 ALERT level B = Potentially serious problem
52 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
62 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 258
F, with F set to zero for negative F\^2\^. The threshold expression of F\^2\^
If you require a ^ then it should be escaped
with a \, i.e. \^
Otherwise there must be a matching closing ~, e.g. ^12^C
PUBL023_ALERT_1_A There is a mismatched ^ on line 437
calc w=1/[\s^2^(Fo^2\^)+(0.105P)^2^+10.4575P] where P=(Fo^2^+2Fc^2^)/3
If you require a ^ then it should be escaped
with a \, i.e. \^
Otherwise there must be a matching closing ~, e.g. ^12^C
2 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
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.
Structure description
top
[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).
For related literature, see: Bihlmeier et al. (2004); Krossing & Raabe
(2004a,b); Raabe et al. (2007). Is the Krossing &
Raabe citation in the Comment in the CIF referring to both a and b?
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.
Tetra-n-butylammonium
µ-fluorido-bis{tris[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethanolato-
κO]aluminate(III)}
top
Crystal data top
(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 | |
Data collection top
Stoe IPDS II diffractometer | 16301 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.041 |
Graphite monochromator | θmax = 26.0°, θmin = 1.6° |
φ scans | h = −15→15 |
55213 measured reflections | k = −23→23 |
23694 independent reflections | l = −30→30 |
Refinement top
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 = −1.39 e Å−3 |
Crystal data top
(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)° | |
Data collection top
Stoe IPDS II diffractometer | 16301 reflections with I > 2σ(I) |
55213 measured reflections | Rint = 0.041 |
23694 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.075 | 149 restraints |
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 | Δρmax = 1.48 e Å−3 |
2215 parameters | Δρmin = −1.39 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | 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) |
Atomic displacement parameters (Å2) top | 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) |
Geometric parameters (Å, º) top
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. |
Experimental details
Crystal data |
Chemical formula | (C16H36N)[Al2(C4F9O)6F] |
Mr | 1725.66 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 140 |
a, b, c (Å) | 12.822 (3), 19.230 (4), 24.871 (5) |
α, β, γ (°) | 88.35 (3), 86.72 (3), 89.21 (3) |
V (Å3) | 6119 (2) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.26 |
Crystal size (mm) | 0.5 × 0.5 × 0.2 |
|
Data collection |
Diffractometer | Stoe IPDS II |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 55213, 23694, 16301 |
Rint | 0.041 |
(sin θ/λ)max (Å−1) | 0.617 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.075, 0.216, 1.06 |
No. of reflections | 23694 |
No. of parameters | 2215 |
No. of restraints | 149 |
H-atom treatment | H-atom parameters constrained |
| w = 1/[σ2(Fo2) + (0.105P)2 + 10.4575P] where P = (Fo2 + 2Fc2)/3 |
Δρmax, Δρmin (e Å−3) | 1.48, −1.39 |
[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).