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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807033533/lx2013sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807033533/lx2013Isup2.hkl
Contains datablock I

CCDC reference: 657581

Key indicators

  • Single-crystal X-ray study
  • T = 140 K
  • Mean [sigma](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

Comment 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).

Related literature top

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?

Experimental top

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 top

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?

Computing details top

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.

Figures top
[Figure 1] 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.]
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 = 1725.66F(000) = 3408
Triclinic, P1Dx = 1.873 Mg m3
Hall symbol: -p 1Mo Kα radiation, λ = 0.71073 Å
a = 12.822 (3) ÅCell parameters from 5000 reflections
b = 19.230 (4) Åθ = 1.5–26.0°
c = 24.871 (5) ŵ = 0.26 mm1
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 tubeRint = 0.041
Graphite monochromatorθmax = 26.0°, θmin = 1.6°
φ scansh = 1515
55213 measured reflectionsk = 2323
23694 independent reflectionsl = 3030
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.075Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.216H-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 parametersΔρmax = 1.48 e Å3
149 restraintsΔρmin = 1.39 e Å3
Crystal data top
(C16H36N)[Al2(C4F9O)6F]γ = 89.21 (3)°
Mr = 1725.66V = 6119 (2) Å3
Triclinic, P1Z = 4
a = 12.822 (3) ÅMo Kα radiation
b = 19.230 (4) ŵ = 0.26 mm1
c = 24.871 (5) ÅT = 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 reflectionsRint = 0.041
23694 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.075149 restraints
wR(F2) = 0.216H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.105P)2 + 10.4575P]
where P = (Fo2 + 2Fc2)/3
23694 reflectionsΔρmax = 1.48 e Å3
2215 parametersΔρmin = 1.39 e Å3
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
xyzUiso*/UeqOcc. (<1)
Al10.46494 (6)0.50625 (4)0.06957 (3)0.02477 (17)
F010.50000.50000.00000.0302 (5)
F210.39513 (15)0.66527 (10)0.13747 (8)0.0501 (5)
F240.10193 (14)0.63232 (10)0.08817 (9)0.0533 (5)
F270.40438 (15)0.66294 (11)0.02918 (8)0.0536 (5)
O30.34302 (14)0.54220 (10)0.07363 (8)0.0337 (5)
F230.14730 (14)0.54042 (10)0.04544 (8)0.0528 (5)
F200.32413 (17)0.57617 (10)0.17651 (8)0.0549 (5)
O20.55328 (15)0.55734 (10)0.09701 (8)0.0364 (5)
F220.14336 (15)0.53887 (11)0.13157 (9)0.0579 (6)
O10.46612 (16)0.42058 (10)0.08835 (8)0.0362 (5)
F260.26678 (17)0.71939 (9)0.05718 (9)0.0582 (6)
F90.44784 (18)0.45771 (10)0.19018 (8)0.0564 (6)
F190.23194 (16)0.66783 (11)0.16221 (8)0.0571 (5)
F80.4136 (2)0.35436 (12)0.22164 (8)0.0651 (6)
F120.61813 (18)0.69812 (10)0.11680 (11)0.0692 (7)
F60.4818 (2)0.25366 (10)0.14968 (10)0.0768 (8)
F70.56871 (18)0.37889 (13)0.18728 (9)0.0687 (7)
F250.25739 (16)0.64255 (11)0.00326 (8)0.0565 (6)
F150.57805 (18)0.60080 (14)0.19537 (9)0.0701 (7)
F180.82832 (15)0.53504 (12)0.09735 (11)0.0689 (7)
F50.58909 (19)0.31146 (11)0.09626 (10)0.0734 (7)
F30.26725 (17)0.41524 (12)0.15430 (11)0.0731 (7)
F170.70552 (17)0.46266 (10)0.08750 (12)0.0761 (8)
F160.73887 (18)0.54087 (13)0.02671 (10)0.0734 (7)
F110.6297 (2)0.66068 (13)0.03632 (10)0.0709 (7)
F100.76814 (17)0.66957 (11)0.07998 (11)0.0697 (7)
F140.74522 (18)0.61252 (14)0.18159 (10)0.0786 (7)
F20.28182 (19)0.36705 (15)0.07721 (10)0.0824 (8)
F130.6785 (2)0.51054 (14)0.18684 (10)0.0799 (8)
C120.3020 (2)0.65759 (16)0.04161 (13)0.0408 (8)
F40.4456 (3)0.27591 (11)0.06693 (10)0.0807 (8)
C110.1668 (2)0.57767 (16)0.08736 (13)0.0401 (8)
C80.7327 (3)0.52800 (18)0.07970 (16)0.0518 (9)
F10.2814 (2)0.30329 (12)0.14917 (11)0.0793 (8)
C10.4345 (2)0.37081 (14)0.12581 (12)0.0351 (7)
C100.3081 (2)0.62761 (15)0.14136 (12)0.0393 (7)
C50.6508 (2)0.57738 (14)0.10707 (12)0.0344 (7)
C40.4656 (3)0.39041 (19)0.18219 (14)0.0515 (9)
C90.2828 (2)0.59961 (14)0.08572 (11)0.0306 (6)
C70.6632 (3)0.5756 (2)0.16817 (15)0.0557 (10)
C60.6677 (3)0.65246 (17)0.08399 (16)0.0489 (9)
C30.4884 (3)0.30158 (17)0.10972 (15)0.0588 (11)
C20.3144 (3)0.3636 (2)0.12630 (16)0.0575 (10)
Al20.38351 (6)0.45559 (4)0.48895 (3)0.02483 (17)
F020.50000.50000.50000.0295 (5)
O60.28906 (15)0.49036 (10)0.53111 (8)0.0335 (5)
O50.36849 (15)0.47845 (11)0.42304 (8)0.0370 (5)
O40.40546 (15)0.37038 (10)0.50346 (9)0.0364 (5)
F490.08588 (15)0.54858 (10)0.62112 (9)0.0611 (6)
F360.63343 (15)0.35832 (11)0.49363 (11)0.0643 (7)
F450.26460 (17)0.59721 (11)0.41566 (9)0.0615 (6)
F440.17445 (17)0.56702 (12)0.35115 (9)0.0654 (6)
F480.08306 (15)0.40952 (10)0.61051 (9)0.0640 (6)
F430.14597 (15)0.52080 (14)0.43043 (9)0.0671 (7)
F350.54401 (18)0.36223 (13)0.42127 (9)0.0710 (7)
F420.3996 (2)0.57093 (13)0.33107 (10)0.0765 (7)
F340.60870 (17)0.26465 (11)0.44676 (10)0.0689 (7)
F330.52281 (19)0.34166 (15)0.58462 (10)0.0780 (8)
F410.3120 (2)0.49868 (19)0.28683 (9)0.0946 (10)
F400.45166 (18)0.46457 (15)0.32419 (9)0.0725 (7)
C210.2227 (2)0.48256 (14)0.57568 (12)0.0322 (7)
F300.30270 (17)0.25428 (12)0.49576 (14)0.0891 (9)
F320.5702 (2)0.24037 (15)0.55594 (11)0.0895 (8)
F390.21330 (19)0.38828 (13)0.42292 (12)0.0844 (8)
C130.4639 (2)0.31089 (14)0.49985 (13)0.0353 (7)
F500.2217 (2)0.60136 (12)0.59653 (13)0.1173 (11)
F460.0788 (2)0.44250 (17)0.53041 (12)0.1234 (11)
F310.4059 (2)0.25967 (14)0.58344 (11)0.0897 (8)
C170.3016 (2)0.48513 (17)0.38273 (12)0.0383 (7)
F380.1611 (2)0.42504 (15)0.34650 (12)0.0962 (8)
C200.2199 (2)0.54427 (19)0.39539 (14)0.0461 (8)
F520.2294 (2)0.46896 (16)0.67115 (9)0.0888 (9)
C230.1602 (2)0.55156 (17)0.58252 (12)0.0491 (9)
F290.4014 (2)0.26593 (16)0.42027 (12)0.0936 (9)
C220.1437 (2)0.42351 (16)0.56794 (12)0.0505 (9)
C160.5655 (3)0.3234 (2)0.46432 (16)0.0562 (10)
C190.3676 (3)0.5066 (2)0.33022 (14)0.0607 (11)
F280.4399 (2)0.19072 (12)0.48635 (17)0.1128 (13)
F370.3114 (3)0.37080 (13)0.35035 (13)0.0976 (9)
C240.2827 (2)0.46735 (16)0.62591 (14)0.0521 (9)
C150.4933 (3)0.2879 (2)0.55688 (18)0.0668 (12)
C180.2455 (3)0.4167 (2)0.37542 (19)0.0705 (12)
C140.3993 (3)0.2543 (2)0.4762 (3)0.0872 (18)
Al30.88156 (6)0.04630 (4)0.49375 (3)0.03129 (19)
F031.00000.00000.50000.0281 (5)
O70.85112 (15)0.02531 (10)0.43052 (8)0.0365 (5)
C290.9486 (2)0.19135 (15)0.50695 (12)0.0348 (7)
C330.74441 (19)0.00148 (12)0.58789 (12)0.0415 (8)
C250.7786 (2)0.02815 (16)0.39304 (12)0.0413 (8)
Al40.01488 (6)0.99251 (4)0.07053 (3)0.02861 (18)
F040.00001.00000.00000.0420 (6)
O120.10346 (17)0.96708 (11)0.08943 (10)0.0475 (6)
F900.28021 (19)0.99770 (12)0.14736 (10)0.0714 (7)
O100.11013 (17)0.93282 (11)0.08051 (11)0.0519 (7)
F890.2728 (2)1.00999 (12)0.06385 (10)0.0754 (7)
F960.0962 (2)1.23932 (11)0.15339 (10)0.0790 (8)
F870.15408 (19)0.81440 (11)0.03208 (10)0.0700 (7)
O110.04457 (18)1.07394 (11)0.09428 (9)0.0459 (6)
F990.0257 (2)1.14673 (13)0.22584 (9)0.0769 (8)
F1070.35831 (16)0.90372 (14)0.09235 (11)0.0816 (8)
F1060.2987 (2)0.98756 (15)0.05184 (10)0.1033 (9)
F840.1500 (2)0.80608 (12)0.13768 (11)0.0843 (8)
F880.38497 (17)0.93934 (14)0.09950 (12)0.0813 (8)
F1050.22262 (18)0.80438 (12)0.05771 (10)0.0785 (7)
F1020.2255 (2)0.84316 (12)0.16528 (10)0.0766 (7)
F980.0375 (2)1.04034 (12)0.19650 (10)0.0778 (8)
F930.14119 (19)1.10034 (15)0.15888 (12)0.0870 (8)
F1040.07122 (18)0.84164 (14)0.04104 (13)0.0993 (10)
F970.1684 (2)1.10831 (14)0.19468 (12)0.0863 (8)
F950.1855 (2)1.17204 (13)0.10291 (12)0.0881 (8)
F940.0438 (3)1.21865 (13)0.07091 (10)0.1009 (11)
C410.0267 (3)1.12639 (15)0.13020 (13)0.0398 (8)
F860.2633 (2)0.88877 (16)0.00624 (10)0.0917 (9)
F1010.0682 (2)0.83729 (16)0.14669 (14)0.1180 (12)
F850.3133 (2)0.81239 (14)0.06352 (15)0.1030 (10)
F920.1075 (2)1.20860 (14)0.15018 (14)0.0998 (10)
F830.1503 (3)0.90257 (16)0.18317 (10)0.0964 (9)
C370.2053 (2)0.90540 (14)0.09393 (12)0.0338 (7)
F910.1327 (2)1.14136 (18)0.08055 (13)0.1071 (10)
F820.2949 (2)0.85234 (15)0.16913 (12)0.1020 (9)
C440.0640 (3)1.10551 (19)0.18779 (16)0.0583 (10)
C450.1722 (2)0.91579 (16)0.09612 (13)0.0407 (8)
C480.2835 (3)0.94965 (16)0.09365 (11)0.0497 (9)
C470.1672 (2)0.86004 (17)0.05026 (16)0.0580 (11)
C400.2887 (3)0.96358 (18)0.10017 (15)0.0500 (9)
C460.1498 (3)0.88115 (18)0.15021 (16)0.0688 (12)
C430.0905 (4)1.18955 (18)0.11425 (17)0.0633 (12)
C390.2348 (3)0.8537 (2)0.04831 (17)0.0596 (11)
C420.0906 (3)1.1453 (2)0.12958 (19)0.0673 (12)
C380.2015 (3)0.8668 (2)0.14708 (16)0.0620 (11)
N10.51284 (18)0.84210 (11)0.23133 (9)0.0316 (5)
C1060.5267 (2)0.86130 (15)0.12808 (12)0.0349 (7)
H10A0.59500.83670.12540.042*
H10B0.53960.91170.13050.042*
C1130.5477 (2)0.91627 (13)0.23929 (12)0.0310 (6)
H11A0.56960.91950.27670.037*
H11B0.61000.92530.21480.037*
C1050.4636 (2)0.83557 (15)0.17793 (11)0.0333 (7)
H10C0.39610.86140.17980.040*
H10D0.44770.78590.17330.040*
C1140.4674 (2)0.97363 (14)0.22962 (13)0.0350 (7)
H11C0.45300.97670.19090.042*
H11D0.40110.96280.25040.042*
C1010.4307 (2)0.82305 (15)0.27598 (12)0.0387 (7)
H10E0.45790.83530.31090.046*
H10F0.36760.85210.27070.046*
C1090.6073 (2)0.79356 (15)0.23334 (12)0.0357 (7)
H10G0.58330.74510.23070.043*
H10H0.65460.80380.20130.043*
C1150.5090 (2)1.04267 (14)0.24705 (12)0.0352 (7)
H11E0.51771.04040.28640.042*
H11F0.57861.05080.22870.042*
C1100.6692 (3)0.79799 (16)0.28309 (12)0.0407 (8)
H11G0.62190.79210.31570.049*
H11H0.70150.84440.28390.049*
C1160.4364 (3)1.10302 (16)0.23379 (16)0.0503 (9)
H11I0.46581.14640.24560.075*
H11J0.36791.09560.25240.075*
H11K0.42871.10600.19480.075*
C1070.4664 (2)0.84796 (18)0.07836 (12)0.0429 (8)
H10I0.45320.79750.07660.052*
H10J0.39780.87220.08180.052*
C1020.3982 (3)0.74699 (16)0.27973 (15)0.0525 (9)
H10K0.45300.71850.29660.063*
H10L0.38990.72970.24310.063*
C1110.7541 (3)0.74165 (16)0.28296 (13)0.0421 (8)
H11L0.72130.69540.28780.050*
H11M0.79410.74290.24770.050*
C1120.8279 (3)0.75163 (18)0.32735 (14)0.0495 (9)
H11N0.88210.71510.32590.074*
H11O0.78890.74890.36240.074*
H11P0.86070.79730.32250.074*
C1030.2946 (3)0.74007 (19)0.31348 (16)0.0572 (10)
H10M0.28290.69020.32260.069*
H10N0.30060.76450.34760.069*
C1080.5235 (3)0.8722 (2)0.02678 (14)0.0625 (11)
H10O0.48150.86240.00380.094*
H10P0.59080.84760.02270.094*
H10Q0.53540.92230.02790.094*
C1040.2011 (3)0.7687 (2)0.28606 (18)0.0719 (12)
H10R0.13850.76310.31020.108*
H10S0.19240.74350.25300.108*
H10T0.21140.81820.27710.108*
N20.06563 (17)0.64387 (12)0.77218 (9)0.0300 (5)
C2130.0003 (2)0.58229 (14)0.75861 (11)0.0303 (6)
H21A0.07020.58780.77710.036*
H21P0.00990.58440.71940.036*
C2100.0020 (2)0.63873 (15)0.87244 (11)0.0348 (7)
H21B0.03970.59650.86830.042*
H21C0.04370.67990.86670.042*
C2010.0026 (2)0.71075 (15)0.76268 (12)0.0351 (7)
H20A0.06690.70560.78170.042*
H20B0.03820.74940.77940.042*
C2090.0928 (2)0.64001 (15)0.83094 (11)0.0326 (6)
H20C0.13590.59760.83660.039*
H20D0.13650.68050.83770.039*
C2140.0420 (2)0.51068 (14)0.77322 (12)0.0323 (6)
H21D0.03960.50410.81290.039*
H21E0.11570.50630.75940.039*
C2060.2395 (2)0.70328 (16)0.74265 (13)0.0393 (7)
H20E0.26800.70070.77880.047*
H20F0.20090.74790.73900.047*
C2150.0232 (2)0.45524 (15)0.74886 (13)0.0379 (7)
H21F0.09730.46160.76130.045*
H21G0.01830.46120.70910.045*
C2110.0411 (3)0.63911 (18)0.92902 (12)0.0436 (8)
H21H0.08530.59730.93480.052*
H21I0.08500.68050.93240.052*
C2020.0134 (3)0.73133 (17)0.70424 (12)0.0426 (8)
H20G0.03820.69080.68510.051*
H20H0.05370.74650.68630.051*
C2050.1657 (2)0.64295 (15)0.73671 (12)0.0358 (7)
H20I0.14690.64230.69870.043*
H20J0.20390.59910.74450.043*
C2160.0127 (3)0.38215 (16)0.76423 (16)0.0494 (9)
H21J0.03150.34820.74800.074*
H21K0.00720.37580.80350.074*
H21L0.08550.37520.75110.074*
C2070.3287 (3)0.69989 (18)0.69935 (14)0.0479 (9)
H20K0.36240.65330.70100.057*
H20L0.29990.70620.66340.057*
C2120.0465 (3)0.6401 (2)0.97214 (13)0.0486 (9)
H21M0.01720.64011.00770.073*
H21N0.08980.59890.96940.073*
H21O0.08950.68210.96730.073*
C2030.0939 (3)0.79066 (17)0.70200 (14)0.0513 (9)
H20M0.07670.82590.72820.062*
H20N0.08810.81310.66570.062*
C2080.4100 (3)0.75476 (19)0.70601 (16)0.0557 (10)
H20O0.46550.75070.67750.084*
H20P0.43980.74810.74120.084*
H20Q0.37730.80100.70360.084*
C2040.2049 (3)0.7685 (2)0.71392 (18)0.0632 (11)
H20R0.25150.80920.71190.095*
H20S0.21200.74710.75020.095*
H20T0.22370.73460.68750.095*
F470.1901 (2)0.36806 (12)0.55364 (15)0.1538 (12)
F510.1222 (3)0.57268 (17)0.53856 (11)0.1484 (11)
F530.3196 (3)0.40359 (17)0.62570 (12)0.1518 (13)
F540.3614 (2)0.5052 (2)0.62822 (13)0.1935 (15)
F1000.1251 (3)0.92545 (16)0.18831 (11)0.1490 (14)
F1030.2058 (2)0.88515 (16)0.00346 (10)0.0940 (10)
F1080.2938 (2)0.98838 (15)0.13744 (11)0.0933 (9)
F560.69148 (18)0.11210 (12)0.44572 (10)0.0853 (8)
O90.7966 (2)0.00107 (15)0.53958 (12)0.0336 (8)0.6388 (16)
C360.6651 (3)0.0631 (2)0.59326 (15)0.0473 (14)0.6388 (16)
C350.6762 (3)0.0655 (2)0.59359 (15)0.0518 (14)0.6388 (16)
C340.8139 (3)0.0017 (2)0.63656 (17)0.0541 (17)0.6388 (16)
F730.7655 (3)0.0175 (2)0.68274 (13)0.0715 (12)0.6388 (16)
F740.8581 (3)0.05976 (18)0.64336 (18)0.0864 (13)0.6388 (16)
F750.8898 (3)0.04607 (18)0.62673 (16)0.0688 (11)0.6388 (16)
F760.7294 (3)0.12082 (15)0.57906 (16)0.0984 (13)0.6388 (16)
F770.6346 (2)0.08051 (16)0.64245 (12)0.0650 (9)0.6388 (16)
F780.5950 (3)0.0614 (2)0.56248 (15)0.0841 (13)0.6388 (16)
F790.5912 (3)0.05809 (17)0.63230 (13)0.0642 (10)0.6388 (16)
F800.6178 (3)0.0768 (2)0.54863 (15)0.0802 (12)0.6388 (16)
F810.7153 (3)0.12137 (15)0.60332 (15)0.0721 (11)0.6388 (16)
O9A0.8015 (5)0.0385 (4)0.5484 (2)0.057 (2)0.3612 (16)
F73A0.7751 (6)0.0224 (4)0.6802 (3)0.070 (2)0.3612 (16)
F74A0.9036 (6)0.0153 (9)0.6301 (5)0.157 (6)0.3612 (16)
F75A0.7778 (10)0.0867 (4)0.6528 (4)0.126 (4)0.3612 (16)
F76A0.7691 (6)0.0871 (4)0.5259 (2)0.126 (4)0.3612 (16)
F77A0.8754 (4)0.0891 (4)0.5906 (3)0.102 (3)0.3612 (16)
F78A0.7117 (6)0.1095 (4)0.6078 (3)0.132 (4)0.3612 (16)
F79A0.5921 (5)0.0132 (4)0.6339 (2)0.112 (4)0.3612 (16)
F80A0.5920 (5)0.0004 (4)0.5485 (2)0.132 (4)0.3612 (16)
F81A0.6344 (8)0.0988 (3)0.5790 (3)0.126 (3)0.3612 (16)
C34A0.8044 (7)0.0234 (6)0.6366 (3)0.059 (3)0.3612 (16)
C35A0.7794 (4)0.0744 (3)0.5770 (2)0.089 (5)0.3612 (16)
C36A0.6337 (4)0.0323 (3)0.5871 (2)0.080 (5)0.3612 (16)
O80.8907 (2)0.12944 (14)0.51118 (12)0.0317 (7)0.6418 (15)
F661.0474 (4)0.2576 (2)0.44219 (17)0.0813 (13)0.6418 (15)
F640.8826 (4)0.2402 (2)0.42947 (18)0.0902 (14)0.6418 (15)
F650.9973 (3)0.1567 (2)0.41895 (14)0.0856 (12)0.6418 (15)
C311.0511 (3)0.17322 (18)0.53466 (16)0.0468 (13)0.6418 (15)
F671.0322 (3)0.13709 (16)0.58040 (13)0.0568 (10)0.6418 (15)
F681.0977 (2)0.23323 (16)0.54613 (14)0.0622 (10)0.6418 (15)
F691.1171 (2)0.13745 (15)0.50165 (14)0.0578 (9)0.6418 (15)
C320.8849 (3)0.2449 (2)0.53886 (17)0.0554 (17)0.6418 (15)
F700.8873 (2)0.23221 (16)0.59115 (12)0.0595 (9)0.6418 (15)
F710.7866 (2)0.24442 (16)0.52528 (17)0.0709 (12)0.6418 (15)
F720.9226 (3)0.30725 (14)0.52708 (17)0.0740 (12)0.6418 (15)
C300.9704 (6)0.2108 (4)0.4469 (3)0.070 (2)0.6418 (15)
O8A0.9301 (5)0.1312 (2)0.4883 (3)0.0560 (18)0.3582 (15)
F64A1.0845 (6)0.2268 (4)0.4414 (4)0.097 (3)0.3582 (15)
F66A1.0160 (6)0.3114 (3)0.4782 (3)0.076 (2)0.3582 (15)
C30A0.9898 (11)0.2415 (7)0.4642 (5)0.080 (4)0.3582 (15)
F65A0.9217 (9)0.2621 (5)0.4238 (3)0.107 (3)0.3582 (15)
F67A1.0201 (5)0.2543 (3)0.5790 (3)0.090 (2)0.3582 (15)
F68A1.0077 (7)0.1499 (3)0.5855 (3)0.159 (4)0.3582 (15)
F69A1.1191 (5)0.1931 (4)0.5350 (4)0.179 (6)0.3582 (15)
C32A0.8468 (5)0.2281 (2)0.5257 (2)0.058 (3)0.3582 (15)
F70A0.8123 (6)0.1971 (3)0.5709 (2)0.119 (3)0.3582 (15)
F71A0.7740 (5)0.2174 (4)0.4923 (3)0.148 (4)0.3582 (15)
F72A0.8376 (6)0.2945 (2)0.5355 (3)0.093 (3)0.3582 (15)
C31A1.0248 (5)0.1993 (3)0.5524 (2)0.071 (3)0.3582 (15)
C260.7137 (3)0.0953 (2)0.39514 (14)0.0528 (12)0.7758 (19)
F550.7703 (3)0.14518 (17)0.37076 (16)0.1016 (13)0.7758 (19)
F570.6255 (2)0.09144 (15)0.37026 (13)0.0743 (10)0.7758 (19)
C270.8318 (3)0.0153 (2)0.33735 (16)0.0641 (15)0.7758 (19)
F580.7678 (2)0.0300 (2)0.29802 (11)0.0896 (12)0.7758 (19)
F590.9147 (2)0.05603 (19)0.32944 (13)0.0818 (11)0.7758 (19)
F600.8668 (2)0.05026 (16)0.33128 (12)0.0768 (10)0.7758 (19)
C280.6991 (3)0.03436 (18)0.40579 (14)0.0479 (11)0.7758 (19)
F610.6407 (2)0.04697 (15)0.36473 (11)0.0648 (8)0.7758 (19)
F620.6325 (2)0.01927 (17)0.44679 (12)0.0672 (9)0.7758 (19)
F630.7470 (2)0.09272 (14)0.41893 (14)0.0733 (10)0.7758 (19)
C26A0.6755 (5)0.0623 (3)0.4114 (2)0.069 (5)0.2242 (19)
F55A0.6328 (9)0.0074 (4)0.4366 (3)0.196 (12)0.2242 (19)
F57A0.6160 (6)0.0861 (4)0.3728 (3)0.066 (4)0.2242 (19)
C27A0.8231 (4)0.0879 (3)0.3555 (3)0.086 (6)0.2242 (19)
F58A0.7932 (6)0.0918 (5)0.3031 (3)0.081 (4)0.2242 (19)
F59A0.9296 (5)0.0922 (6)0.3457 (4)0.106 (5)0.2242 (19)
F60A0.8028 (9)0.1560 (4)0.3691 (4)0.111 (7)0.2242 (19)
C28A0.7841 (4)0.0385 (3)0.3568 (2)0.085 (7)0.2242 (19)
F61A0.7103 (5)0.0330 (5)0.3260 (3)0.104 (4)0.2242 (19)
F62A0.7756 (6)0.0864 (4)0.3915 (4)0.076 (4)0.2242 (19)
F63A0.8731 (6)0.0308 (9)0.3347 (5)0.303 (11)0.2242 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Al10.0282 (3)0.0237 (3)0.0226 (4)0.0020 (3)0.0026 (3)0.0024 (3)
F010.0341 (10)0.0303 (10)0.0261 (10)0.0027 (9)0.0004 (9)0.0025 (9)
F210.0520 (10)0.0462 (9)0.0547 (11)0.0029 (8)0.0169 (9)0.0212 (8)
F240.0369 (9)0.0589 (11)0.0651 (12)0.0189 (8)0.0077 (9)0.0179 (10)
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F75A0.240 (11)0.045 (4)0.099 (6)0.000 (5)0.068 (6)0.024 (4)
F76A0.254 (12)0.052 (4)0.076 (5)0.007 (6)0.021 (7)0.018 (4)
F77A0.106 (5)0.081 (4)0.113 (6)0.050 (4)0.018 (5)0.017 (4)
F78A0.249 (12)0.064 (5)0.078 (6)0.058 (6)0.044 (7)0.006 (4)
F79A0.030 (3)0.231 (11)0.071 (5)0.010 (5)0.026 (3)0.022 (6)
F80A0.064 (4)0.256 (11)0.077 (5)0.074 (5)0.038 (3)0.061 (6)
F81A0.185 (8)0.093 (5)0.107 (6)0.078 (5)0.076 (6)0.025 (5)
C34A0.039 (5)0.072 (7)0.064 (7)0.006 (5)0.011 (5)0.021 (6)
C35A0.113 (11)0.082 (9)0.068 (8)0.011 (8)0.020 (8)0.004 (7)
C36A0.024 (4)0.173 (14)0.042 (6)0.009 (7)0.014 (4)0.008 (8)
O80.0287 (14)0.0325 (15)0.0334 (16)0.0043 (12)0.0072 (12)0.0115 (13)
F660.104 (3)0.080 (3)0.058 (2)0.025 (2)0.008 (2)0.013 (2)
F640.112 (3)0.076 (2)0.085 (2)0.018 (2)0.052 (2)0.042 (2)
F650.120 (3)0.092 (2)0.0433 (17)0.046 (2)0.0322 (19)0.0292 (17)
C310.041 (2)0.044 (2)0.057 (3)0.018 (2)0.001 (2)0.021 (2)
F670.0512 (16)0.0601 (19)0.060 (2)0.0025 (15)0.0226 (15)0.0190 (16)
F680.0509 (16)0.0614 (18)0.077 (2)0.0306 (15)0.0162 (16)0.0007 (17)
F690.0310 (13)0.0537 (16)0.089 (2)0.0056 (12)0.0068 (15)0.0276 (16)
C320.047 (3)0.030 (2)0.090 (4)0.008 (2)0.002 (3)0.014 (3)
F700.0626 (18)0.0619 (18)0.0528 (17)0.0101 (15)0.0216 (15)0.0261 (15)
F710.0454 (16)0.0455 (17)0.123 (3)0.0215 (14)0.0189 (19)0.0138 (19)
F720.064 (2)0.0279 (14)0.128 (3)0.0024 (14)0.012 (2)0.0081 (18)
C300.102 (5)0.065 (4)0.044 (3)0.029 (4)0.002 (3)0.012 (3)
O8A0.068 (4)0.040 (3)0.064 (4)0.036 (3)0.029 (3)0.044 (3)
F64A0.091 (4)0.059 (4)0.129 (6)0.012 (4)0.077 (4)0.012 (4)
F66A0.115 (5)0.035 (3)0.077 (4)0.014 (3)0.008 (4)0.001 (3)
C30A0.078 (8)0.106 (10)0.055 (7)0.014 (8)0.009 (7)0.024 (7)
F65A0.176 (9)0.101 (6)0.047 (4)0.033 (6)0.043 (5)0.039 (4)
F67A0.100 (5)0.082 (4)0.093 (5)0.008 (4)0.058 (4)0.020 (4)
F68A0.247 (11)0.125 (7)0.115 (7)0.100 (7)0.116 (7)0.074 (5)
F69A0.046 (4)0.271 (14)0.219 (12)0.033 (7)0.042 (6)0.125 (11)
C32A0.060 (6)0.032 (5)0.082 (8)0.008 (5)0.000 (6)0.019 (5)
F70A0.119 (6)0.084 (5)0.142 (7)0.013 (5)0.084 (5)0.002 (5)
F71A0.054 (3)0.235 (9)0.165 (7)0.081 (5)0.060 (4)0.121 (7)
F72A0.095 (5)0.039 (3)0.143 (7)0.027 (3)0.016 (5)0.024 (4)
C31A0.134 (9)0.037 (5)0.046 (5)0.015 (6)0.058 (6)0.009 (4)
C260.048 (2)0.046 (2)0.067 (3)0.0095 (19)0.030 (2)0.001 (2)
F550.102 (2)0.0555 (18)0.152 (3)0.0110 (17)0.068 (2)0.0391 (19)
F570.0618 (15)0.0587 (17)0.108 (2)0.0218 (14)0.0552 (16)0.0030 (16)
C270.052 (2)0.107 (4)0.035 (2)0.003 (3)0.016 (2)0.002 (3)
F580.0725 (19)0.161 (4)0.0371 (15)0.001 (2)0.0243 (14)0.0016 (19)
F590.0610 (17)0.133 (3)0.0510 (17)0.0192 (19)0.0095 (14)0.0164 (19)
F600.080 (2)0.100 (2)0.0524 (15)0.0330 (17)0.0128 (15)0.0427 (15)
C280.044 (2)0.047 (2)0.056 (2)0.0050 (18)0.0260 (19)0.0108 (19)
F610.0533 (13)0.0733 (17)0.0726 (17)0.0038 (13)0.0354 (13)0.0224 (14)
F620.0401 (13)0.092 (2)0.0703 (19)0.0165 (14)0.0012 (13)0.0150 (16)
F630.0647 (16)0.0483 (15)0.110 (3)0.0047 (13)0.0347 (17)0.0094 (16)
C26A0.058 (9)0.059 (10)0.093 (13)0.009 (8)0.045 (9)0.017 (10)
F55A0.068 (10)0.34 (3)0.167 (17)0.019 (15)0.013 (11)0.116 (19)
F57A0.022 (4)0.139 (11)0.038 (5)0.012 (6)0.004 (4)0.011 (6)
C27A0.075 (10)0.089 (14)0.099 (14)0.013 (10)0.058 (10)0.009 (11)
F58A0.087 (7)0.120 (9)0.034 (5)0.033 (7)0.012 (5)0.005 (6)
F59A0.084 (9)0.152 (13)0.081 (9)0.034 (9)0.011 (7)0.025 (9)
F60A0.207 (18)0.044 (6)0.082 (9)0.022 (9)0.015 (10)0.030 (6)
C28A0.078 (12)0.082 (14)0.101 (15)0.005 (11)0.049 (11)0.007 (12)
F61A0.125 (8)0.068 (6)0.132 (8)0.018 (6)0.099 (7)0.049 (6)
F62A0.103 (8)0.026 (4)0.103 (9)0.003 (5)0.042 (7)0.002 (5)
F63A0.163 (14)0.44 (2)0.32 (2)0.190 (16)0.043 (16)0.276 (18)
Geometric parameters (Å, º) top
Al1—O21.695 (2)C47—F1031.339 (4)
Al1—O31.699 (2)C46—F1001.285 (4)
Al1—O11.700 (2)N1—C1051.512 (4)
Al1—F011.7696 (9)N1—C1091.521 (4)
F01—Al1i1.7696 (9)N1—C1131.522 (3)
F21—C101.336 (4)N1—C1011.526 (4)
F24—C111.331 (4)C106—C1051.516 (4)
F27—C121.336 (4)C106—C1071.525 (4)
O3—C91.369 (3)C106—H10A0.9900
F23—C111.319 (4)C106—H10B0.9900
F20—C101.323 (4)C113—C1141.522 (4)
O2—C51.353 (3)C113—H11A0.9900
F22—C111.333 (4)C113—H11B0.9900
O1—C11.365 (3)C105—H10C0.9900
F26—C121.326 (4)C105—H10D0.9900
F9—C41.330 (4)C114—C1151.522 (4)
F19—C101.328 (4)C114—H11C0.9900
F8—C41.337 (4)C114—H11D0.9900
F12—C61.344 (4)C101—C1021.525 (4)
F6—C31.336 (4)C101—H10E0.9900
F7—C41.350 (4)C101—H10F0.9900
F25—C121.324 (4)C109—C1101.512 (4)
F15—C71.343 (4)C109—H10G0.9900
F18—C81.336 (4)C109—H10H0.9900
F5—C31.330 (5)C115—C1161.518 (4)
F3—C21.345 (5)C115—H11E0.9900
F17—C81.314 (4)C115—H11F0.9900
F16—C81.332 (5)C110—C1111.525 (4)
F11—C61.312 (4)C110—H11G0.9900
F10—C61.331 (4)C110—H11H0.9900
F14—C71.340 (4)C116—H11I0.9800
F2—C21.312 (5)C116—H11J0.9800
F13—C71.338 (5)C116—H11K0.9800
C12—C91.554 (4)C107—C1081.506 (5)
F4—C31.335 (5)C107—H10I0.9900
C11—C91.550 (4)C107—H10J0.9900
C8—C51.548 (4)C102—C1031.535 (5)
F1—C21.341 (4)C102—H10K0.9900
C1—C41.538 (5)C102—H10L0.9900
C1—C31.544 (4)C111—C1121.513 (5)
C1—C21.548 (5)C111—H11L0.9900
C10—C91.552 (4)C111—H11M0.9900
C5—C71.536 (5)C112—H11N0.9800
C5—C61.552 (4)C112—H11O0.9800
Al2—O41.691 (2)C112—H11P0.9800
Al2—O61.699 (2)C103—C1041.503 (6)
Al2—O51.706 (2)C103—H10M0.9900
Al2—F021.7696 (9)C103—H10N0.9900
F02—Al2ii1.7696 (9)C108—H10O0.9800
O6—C211.364 (3)C108—H10P0.9800
O5—C171.358 (4)C108—H10Q0.9800
O4—C131.361 (3)C104—H10R0.9800
F49—C231.314 (3)C104—H10S0.9800
F36—C161.363 (5)C104—H10T0.9800
F45—C201.303 (4)N2—C2051.515 (4)
F44—C201.334 (4)N2—C2091.521 (4)
F48—C221.302 (3)N2—C2131.521 (3)
F43—C201.325 (4)N2—C2011.529 (4)
F35—C161.328 (5)C213—C2141.515 (4)
F42—C191.309 (5)C213—H21A0.9900
F34—C161.325 (4)C213—H21P0.9900
F33—C151.330 (5)C210—C2091.511 (4)
F41—C191.341 (4)C210—C2111.520 (4)
F40—C191.343 (5)C210—H21B0.9900
C21—C241.524 (4)C210—H21C0.9900
C21—C231.549 (4)C201—C2021.520 (4)
C21—C221.555 (4)C201—H20A0.9900
F30—C141.305 (5)C201—H20B0.9900
F32—C151.335 (5)C209—H20C0.9900
F39—C181.333 (5)C209—H20D0.9900
C13—C141.528 (5)C214—C2151.524 (4)
C13—C151.539 (5)C214—H21D0.9900
C13—C161.550 (5)C214—H21E0.9900
F50—C231.316 (4)C206—C2051.523 (4)
F46—C221.326 (4)C206—C2071.528 (4)
F31—C151.378 (5)C206—H20E0.9900
C17—C181.530 (5)C206—H20F0.9900
C17—C201.562 (5)C215—C2161.518 (4)
C17—C191.564 (5)C215—H21F0.9900
F38—C181.338 (5)C215—H21G0.9900
F52—C241.284 (4)C211—C2121.508 (5)
C23—F511.276 (4)C211—H21H0.9900
F29—C141.400 (7)C211—H21I0.9900
C22—F471.263 (4)C202—C2031.530 (5)
F28—C141.345 (5)C202—H20G0.9900
F37—C181.353 (5)C202—H20H0.9900
C24—F541.257 (4)C205—H20I0.9900
C24—F531.308 (4)C205—H20J0.9900
Al3—O9A1.660 (5)C216—H21J0.9800
Al3—O81.676 (3)C216—H21K0.9800
Al3—O71.703 (2)C216—H21L0.9800
Al3—O91.752 (3)C207—C2081.512 (5)
Al3—O8A1.754 (5)C207—H20K0.9900
Al3—F031.7620 (9)C207—H20L0.9900
F03—Al3iii1.7620 (9)C212—H21M0.9800
O7—C251.353 (4)C212—H21N0.9800
C29—O8A1.289 (6)C212—H21O0.9800
C29—O81.410 (4)C203—C2041.503 (6)
C29—C30A1.494 (12)C203—H20M0.9900
C29—C321.519 (5)C203—H20N0.9900
C29—C32A1.531 (7)C208—H20O0.9800
C29—C301.540 (7)C208—H20P0.9800
C29—C31A1.549 (7)C208—H20Q0.9800
C29—C311.550 (5)C204—H20R0.9800
C33—O91.341 (4)C204—H20S0.9800
C33—O9A1.378 (7)C204—H20T0.9800
C33—C36A1.531 (6)F56—C261.322 (4)
C33—C341.543 (5)F56—C26A1.326 (5)
C33—C34A1.544 (7)C36—F801.313 (5)
C33—C35A1.547 (6)C36—F791.320 (4)
C33—C361.554 (4)C36—F811.337 (5)
C33—C351.565 (4)C35—F761.304 (5)
C25—C26A1.520 (7)C35—F771.325 (4)
C25—C261.527 (5)C35—F781.333 (5)
C25—C271.534 (5)C34—F751.312 (5)
C25—C27A1.552 (7)C34—F741.314 (5)
C25—C28A1.588 (7)C34—F731.315 (5)
C25—C281.600 (5)F73A—C34A1.415 (12)
Al4—O101.677 (2)F74A—C34A1.280 (12)
Al4—O121.696 (2)F75A—C34A1.327 (14)
Al4—O111.698 (2)F76A—C35A1.315 (6)
Al4—F041.7635 (9)F77A—C35A1.320 (6)
F04—Al4iv1.7635 (9)F78A—C35A1.307 (7)
O12—C451.352 (4)F79A—C36A1.298 (6)
F90—C401.337 (4)F80A—C36A1.298 (6)
O10—C371.350 (4)F81A—C36A1.289 (6)
F89—C401.294 (4)F66—C301.343 (8)
F96—C431.345 (4)F64—C301.341 (9)
F87—C391.327 (5)F65—C301.300 (8)
O11—C411.354 (4)C31—F671.328 (4)
F99—C441.329 (5)C31—F691.342 (4)
F107—C481.311 (4)C31—F681.352 (4)
F106—C481.291 (4)C32—F721.318 (4)
F84—C381.358 (5)C32—F701.319 (5)
F88—C401.315 (4)C32—F711.324 (4)
F105—C471.317 (4)F64A—C30A1.340 (15)
F102—C461.301 (4)F66A—C30A1.446 (15)
F98—C441.330 (4)C30A—F65A1.414 (17)
F93—C421.344 (5)F67A—C31A1.262 (6)
F104—C471.306 (4)F68A—C31A1.251 (7)
F97—C441.342 (5)F69A—C31A1.267 (7)
F95—C431.303 (5)C32A—F71A1.307 (7)
F94—C431.336 (5)C32A—F72A1.310 (6)
C41—C421.542 (5)C32A—F70A1.313 (6)
C41—C441.546 (5)C26—F551.322 (4)
C41—C431.547 (5)C26—F571.324 (4)
F86—C391.332 (5)C27—F591.331 (4)
F101—C461.340 (4)C27—F581.335 (4)
F85—C391.319 (5)C27—F601.341 (5)
F92—C421.327 (5)C28—F631.313 (4)
F83—C381.315 (5)C28—F621.328 (4)
C37—C381.538 (5)C28—F611.330 (4)
C37—C391.547 (5)C26A—F55A1.322 (7)
C37—C401.557 (4)C26A—F57A1.327 (7)
F91—C421.306 (5)C27A—F59A1.378 (8)
F82—C381.318 (5)C27A—F58A1.378 (7)
C45—C461.529 (5)C27A—F60A1.381 (8)
C45—C471.546 (5)C28A—F62A1.246 (7)
C45—C481.559 (5)C28A—F63A1.247 (8)
C48—F1081.313 (4)C28A—F61A1.252 (7)
O2—Al1—O3111.84 (10)F91—C42—F93107.1 (4)
O2—Al1—O1116.75 (11)F92—C42—F93107.3 (4)
O3—Al1—O1112.74 (11)F91—C42—C41110.6 (4)
O2—Al1—F01108.10 (8)F92—C42—C41112.3 (3)
O3—Al1—F01106.04 (8)F93—C42—C41110.3 (3)
O1—Al1—F01100.01 (8)F83—C38—F82107.3 (3)
Al1—F01—Al1i180.00 (5)F83—C38—F84106.8 (3)
C9—O3—Al1146.80 (18)F82—C38—F84108.1 (3)
C5—O2—Al1154.47 (19)F83—C38—C37112.1 (3)
C1—O1—Al1147.09 (19)F82—C38—C37113.1 (3)
F25—C12—F26108.3 (3)F84—C38—C37109.2 (3)
F25—C12—F27107.0 (3)C105—N1—C109109.5 (2)
F26—C12—F27107.8 (3)C105—N1—C113111.2 (2)
F25—C12—C9111.2 (2)C109—N1—C113108.9 (2)
F26—C12—C9112.7 (3)C105—N1—C101107.9 (2)
F27—C12—C9109.6 (2)C109—N1—C101110.9 (2)
F23—C11—F24108.0 (3)C113—N1—C101108.5 (2)
F23—C11—F22107.5 (3)C105—C106—C107109.2 (2)
F24—C11—F22107.3 (2)C105—C106—H10A109.8
F23—C11—C9111.5 (2)C107—C106—H10A109.8
F24—C11—C9112.1 (2)C105—C106—H10B109.8
F22—C11—C9110.3 (3)C107—C106—H10B109.8
F17—C8—F16107.3 (3)H10A—C106—H10B108.3
F17—C8—F18108.1 (3)C114—C113—N1116.4 (2)
F16—C8—F18107.5 (3)C114—C113—H11A108.2
F17—C8—C5110.9 (3)N1—C113—H11A108.2
F16—C8—C5109.7 (3)C114—C113—H11B108.2
F18—C8—C5113.1 (3)N1—C113—H11B108.2
O1—C1—C4110.6 (2)H11A—C113—H11B107.3
O1—C1—C3107.7 (2)N1—C105—C106116.9 (2)
C4—C1—C3109.8 (3)N1—C105—H10C108.1
O1—C1—C2109.4 (3)C106—C105—H10C108.1
C4—C1—C2109.3 (3)N1—C105—H10D108.1
C3—C1—C2110.1 (3)C106—C105—H10D108.1
F20—C10—F19107.7 (3)H10C—C105—H10D107.3
F20—C10—F21106.7 (3)C115—C114—C113109.4 (2)
F19—C10—F21107.4 (2)C115—C114—H11C109.8
F20—C10—C9111.3 (2)C113—C114—H11C109.8
F19—C10—C9112.4 (2)C115—C114—H11D109.8
F21—C10—C9111.0 (2)C113—C114—H11D109.8
O2—C5—C7109.5 (3)H11C—C114—H11D108.2
O2—C5—C8110.1 (2)C102—C101—N1116.1 (2)
C7—C5—C8109.5 (3)C102—C101—H10E108.3
O2—C5—C6108.8 (2)N1—C101—H10E108.3
C7—C5—C6109.8 (3)C102—C101—H10F108.3
C8—C5—C6109.2 (3)N1—C101—H10F108.3
F9—C4—F8107.9 (3)H10E—C101—H10F107.4
F9—C4—F7106.9 (3)C110—C109—N1115.5 (2)
F8—C4—F7107.9 (3)C110—C109—H10G108.4
F9—C4—C1110.7 (3)N1—C109—H10G108.4
F8—C4—C1112.7 (3)C110—C109—H10H108.4
F7—C4—C1110.5 (3)N1—C109—H10H108.4
O3—C9—C11107.7 (2)H10G—C109—H10H107.5
O3—C9—C10110.8 (2)C116—C115—C114111.9 (3)
C11—C9—C10109.4 (2)C116—C115—H11E109.2
O3—C9—C12110.1 (2)C114—C115—H11E109.2
C11—C9—C12109.3 (2)C116—C115—H11F109.2
C10—C9—C12109.5 (2)C114—C115—H11F109.2
F13—C7—F14106.7 (3)H11E—C115—H11F107.9
F13—C7—F15107.0 (3)C109—C110—C111110.2 (3)
F14—C7—F15107.6 (3)C109—C110—H11G109.6
F13—C7—C5111.2 (3)C111—C110—H11G109.6
F14—C7—C5112.2 (3)C109—C110—H11H109.6
F15—C7—C5111.9 (3)C111—C110—H11H109.6
F11—C6—F10108.4 (3)H11G—C110—H11H108.1
F11—C6—F12107.6 (3)C115—C116—H11I109.5
F10—C6—F12107.2 (3)C115—C116—H11J109.5
F11—C6—C5111.4 (3)H11I—C116—H11J109.5
F10—C6—C5112.3 (3)C115—C116—H11K109.5
F12—C6—C5109.7 (3)H11I—C116—H11K109.5
F5—C3—F4107.2 (3)H11J—C116—H11K109.5
F5—C3—F6107.9 (3)C108—C107—C106112.8 (3)
F4—C3—F6108.3 (3)C108—C107—H10I109.0
F5—C3—C1110.5 (3)C106—C107—H10I109.0
F4—C3—C1110.6 (3)C108—C107—H10J109.0
F6—C3—C1112.1 (3)C106—C107—H10J109.0
F2—C2—F1107.5 (3)H10I—C107—H10J107.8
F2—C2—F3108.0 (3)C101—C102—C103109.8 (3)
F1—C2—F3107.4 (3)C101—C102—H10K109.7
F2—C2—C1111.1 (3)C103—C102—H10K109.7
F1—C2—C1112.4 (3)C101—C102—H10L109.7
F3—C2—C1110.2 (3)C103—C102—H10L109.7
O4—Al2—O6112.05 (10)H10K—C102—H10L108.2
O4—Al2—O5116.98 (11)C112—C111—C110111.4 (3)
O6—Al2—O5112.67 (11)C112—C111—H11L109.3
O4—Al2—F02107.09 (8)C110—C111—H11L109.3
O6—Al2—F02106.40 (8)C112—C111—H11M109.3
O5—Al2—F02100.23 (8)C110—C111—H11M109.3
Al2—F02—Al2ii180.00 (4)H11L—C111—H11M108.0
C21—O6—Al2148.51 (18)C111—C112—H11N109.5
C17—O5—Al2146.50 (19)C111—C112—H11O109.5
C13—O4—Al2152.32 (19)H11N—C112—H11O109.5
O6—C21—C24111.1 (2)C111—C112—H11P109.5
O6—C21—C23107.6 (2)H11N—C112—H11P109.5
C24—C21—C23109.2 (2)H11O—C112—H11P109.5
O6—C21—C22110.5 (2)C104—C103—C102114.3 (3)
C24—C21—C22110.1 (2)C104—C103—H10M108.7
C23—C21—C22108.1 (2)C102—C103—H10M108.7
O4—C13—C14109.1 (3)C104—C103—H10N108.7
O4—C13—C15108.5 (3)C102—C103—H10N108.7
C14—C13—C15109.5 (3)H10M—C103—H10N107.6
O4—C13—C16110.7 (2)C107—C108—H10O109.5
C14—C13—C16110.3 (3)C107—C108—H10P109.5
C15—C13—C16108.7 (3)H10O—C108—H10P109.5
O5—C17—C18110.6 (3)C107—C108—H10Q109.5
O5—C17—C20110.0 (3)H10O—C108—H10Q109.5
C18—C17—C20109.9 (3)H10P—C108—H10Q109.5
O5—C17—C19107.3 (2)C103—C104—H10R109.5
C18—C17—C19110.7 (3)C103—C104—H10S109.5
C20—C17—C19108.3 (3)H10R—C104—H10S109.5
F45—C20—F43108.9 (3)C103—C104—H10T109.5
F45—C20—F44107.6 (3)H10R—C104—H10T109.5
F43—C20—F44108.1 (3)H10S—C104—H10T109.5
F45—C20—C17110.6 (3)C205—N2—C209109.0 (2)
F43—C20—C17109.8 (3)C205—N2—C213108.7 (2)
F44—C20—C17111.7 (3)C209—N2—C213111.0 (2)
F51—C23—F49109.8 (3)C205—N2—C201111.2 (2)
F51—C23—F50106.0 (3)C209—N2—C201108.4 (2)
F49—C23—F50104.6 (3)C213—N2—C201108.5 (2)
F51—C23—C21111.8 (3)C214—C213—N2116.5 (2)
F49—C23—C21113.7 (3)C214—C213—H21A108.2
F50—C23—C21110.5 (2)N2—C213—H21A108.2
F47—C22—F48108.4 (3)C214—C213—H21P108.2
F47—C22—F46108.3 (3)N2—C213—H21P108.2
F48—C22—F46104.4 (3)H21A—C213—H21P107.3
F47—C22—C21111.4 (3)C209—C210—C211110.5 (2)
F48—C22—C21113.9 (3)C209—C210—H21B109.5
F46—C22—C21110.1 (3)C211—C210—H21B109.5
F34—C16—F35107.2 (3)C209—C210—H21C109.5
F34—C16—F36110.6 (3)C211—C210—H21C109.5
F35—C16—F36108.8 (3)H21B—C210—H21C108.1
F34—C16—C13112.4 (3)C202—C201—N2116.1 (2)
F35—C16—C13109.5 (3)C202—C201—H20A108.3
F36—C16—C13108.4 (3)N2—C201—H20A108.3
F42—C19—F41109.4 (3)C202—C201—H20B108.3
F42—C19—F40108.4 (3)N2—C201—H20B108.3
F41—C19—F40106.5 (3)H20A—C201—H20B107.4
F42—C19—C17112.2 (3)C210—C209—N2116.5 (2)
F41—C19—C17110.4 (3)C210—C209—H20C108.2
F40—C19—C17109.8 (3)N2—C209—H20C108.2
F54—C24—F52108.9 (3)C210—C209—H20D108.2
F54—C24—F53105.1 (3)N2—C209—H20D108.2
F52—C24—F53102.5 (3)H20C—C209—H20D107.3
F54—C24—C21112.7 (3)C213—C214—C215109.7 (2)
F52—C24—C21116.2 (3)C213—C214—H21D109.7
F53—C24—C21110.3 (3)C215—C214—H21D109.7
F33—C15—F32108.4 (4)C213—C214—H21E109.7
F33—C15—F31108.1 (3)C215—C214—H21E109.7
F32—C15—F31108.9 (3)H21D—C214—H21E108.2
F33—C15—C13111.4 (3)C205—C206—C207109.6 (3)
F32—C15—C13112.1 (3)C205—C206—H20E109.7
F31—C15—C13107.9 (3)C207—C206—H20E109.7
F39—C18—F38107.1 (3)C205—C206—H20F109.7
F39—C18—F37107.9 (4)C207—C206—H20F109.7
F38—C18—F37108.5 (4)H20E—C206—H20F108.2
F39—C18—C17110.9 (3)C216—C215—C214112.1 (3)
F38—C18—C17112.5 (3)C216—C215—H21F109.2
F37—C18—C17109.9 (3)C214—C215—H21F109.2
F30—C14—F28107.3 (4)C216—C215—H21G109.2
F30—C14—F29109.6 (4)C214—C215—H21G109.2
F28—C14—F29108.6 (4)H21F—C215—H21G107.9
F30—C14—C13112.4 (4)C212—C211—C210112.8 (3)
F28—C14—C13111.1 (4)C212—C211—H21H109.0
F29—C14—C13107.8 (4)C210—C211—H21H109.0
O9A—Al3—O884.8 (3)C212—C211—H21I109.0
O9A—Al3—O7124.9 (3)C210—C211—H21I109.0
O8—Al3—O7121.24 (14)H21H—C211—H21I107.8
O9A—Al3—O925.7 (3)C201—C202—C203109.4 (3)
O8—Al3—O9110.48 (15)C201—C202—H20G109.8
O7—Al3—O9107.69 (13)C203—C202—H20G109.8
O9A—Al3—O8A109.5 (4)C201—C202—H20H109.8
O8—Al3—O8A24.8 (2)C203—C202—H20H109.8
O7—Al3—O8A106.0 (2)H20G—C202—H20H108.2
O9—Al3—O8A135.1 (2)N2—C205—C206116.2 (2)
O9A—Al3—F03112.7 (2)N2—C205—H20I108.2
O8—Al3—F03112.09 (11)C206—C205—H20I108.2
O7—Al3—F03101.21 (8)N2—C205—H20J108.2
O9—Al3—F03102.19 (11)C206—C205—H20J108.2
O8A—Al3—F0399.3 (2)H20I—C205—H20J107.4
Al3—F03—Al3iii180.0C215—C216—H21J109.5
C25—O7—Al3146.65 (19)C215—C216—H21K109.5
O8A—C29—O831.4 (3)H21J—C216—H21K109.5
O8A—C29—C30A112.5 (6)C215—C216—H21L109.5
O8—C29—C30A138.8 (6)H21J—C216—H21L109.5
O8A—C29—C32135.0 (4)H21K—C216—H21L109.5
O8—C29—C32106.2 (2)C208—C207—C206112.2 (3)
C30A—C29—C3295.6 (6)C208—C207—H20K109.2
O8A—C29—C32A110.8 (4)C206—C207—H20K109.2
O8—C29—C32A86.0 (3)C208—C207—H20L109.2
C30A—C29—C32A100.9 (6)C206—C207—H20L109.2
C32—C29—C32A26.2 (2)H20K—C207—H20L107.9
O8A—C29—C3082.9 (4)C211—C212—H21M109.5
O8—C29—C30108.8 (3)C211—C212—H21N109.5
C30A—C29—C3030.2 (5)H21M—C212—H21N109.5
C32—C29—C30114.8 (4)C211—C212—H21O109.5
C32A—C29—C30107.5 (4)H21M—C212—H21O109.5
O8A—C29—C31A121.1 (4)H21N—C212—H21O109.5
O8—C29—C31A113.9 (3)C204—C203—C202114.4 (3)
C30A—C29—C31A103.1 (6)C204—C203—H20M108.7
C32—C29—C31A82.7 (3)C202—C203—H20M108.7
C32A—C29—C31A106.3 (3)C204—C203—H20N108.7
C30—C29—C31A126.4 (4)C202—C203—H20N108.7
O8A—C29—C3199.0 (4)H20M—C203—H20N107.6
O8—C29—C31104.6 (3)C207—C208—H20O109.5
C30A—C29—C3199.7 (6)C207—C208—H20P109.5
C32—C29—C31110.5 (3)H20O—C208—H20P109.5
C32A—C29—C31133.3 (3)C207—C208—H20Q109.5
C30—C29—C31111.3 (4)H20O—C208—H20Q109.5
C31A—C29—C3127.7 (2)H20P—C208—H20Q109.5
O9—C33—O9A32.5 (3)C203—C204—H20R109.5
O9—C33—C36A114.4 (3)C203—C204—H20S109.5
O9A—C33—C36A105.0 (4)H20R—C204—H20S109.5
O9—C33—C34115.0 (3)C203—C204—H20T109.5
O9A—C33—C34103.6 (3)H20R—C204—H20T109.5
C36A—C33—C34125.1 (3)H20S—C204—H20T109.5
O9—C33—C34A117.7 (4)C26—F56—C26A38.9 (3)
O9A—C33—C34A97.9 (5)C33—O9—Al3146.1 (2)
C36A—C33—C34A113.6 (5)F80—C36—F79106.6 (3)
C34—C33—C34A16.1 (5)F80—C36—F81105.3 (4)
O9—C33—C35A72.2 (3)F79—C36—F81104.3 (3)
O9A—C33—C35A102.3 (4)F80—C36—C33112.8 (3)
C36A—C33—C35A127.6 (3)F79—C36—C33117.1 (3)
C34—C33—C35A89.7 (3)F81—C36—C33109.8 (3)
C34A—C33—C35A105.7 (5)F76—C35—F77105.7 (3)
O9—C33—C36112.7 (3)F76—C35—F78106.2 (4)
O9A—C33—C3690.0 (3)F77—C35—F78104.5 (3)
C36A—C33—C3627.9 (2)F76—C35—C33111.8 (3)
C34—C33—C36108.2 (3)F77—C35—C33116.1 (3)
C34A—C33—C3693.3 (5)F78—C35—C33111.8 (3)
C35A—C33—C36155.5 (3)F75—C34—F74106.6 (4)
O9—C33—C35107.9 (3)F75—C34—F73107.9 (4)
O9A—C33—C35138.8 (4)F74—C34—F73107.2 (4)
C36A—C33—C3578.3 (3)F75—C34—C33109.3 (3)
C34—C33—C35107.5 (3)F74—C34—C33110.1 (3)
C34A—C33—C35118.7 (5)F73—C34—C33115.3 (3)
C35A—C33—C3552.4 (3)C33—O9A—Al3154.1 (6)
C36—C33—C35105.0 (2)F74A—C34A—F75A112.2 (12)
O7—C25—C26A114.7 (3)F74A—C34A—F73A104.4 (10)
O7—C25—C26112.3 (3)F75A—C34A—F73A105.8 (8)
C26A—C25—C2633.6 (2)F74A—C34A—C33113.8 (9)
O7—C25—C27109.4 (2)F75A—C34A—C33112.7 (8)
C26A—C25—C27133.1 (3)F73A—C34A—C33107.2 (7)
C26—C25—C27113.4 (3)F78A—C35A—F76A110.9 (5)
O7—C25—C27A100.3 (3)F78A—C35A—F77A110.4 (5)
C26A—C25—C27A98.7 (3)F76A—C35A—F77A110.7 (5)
C26—C25—C27A65.8 (3)F78A—C35A—C33101.6 (5)
C27—C25—C27A57.3 (3)F76A—C35A—C33109.2 (5)
O7—C25—C28A111.9 (3)F77A—C35A—C33113.8 (5)
C26A—C25—C28A122.2 (3)F81A—C36A—F79A113.5 (5)
C26—C25—C28A135.8 (3)F81A—C36A—F80A112.2 (5)
C27—C25—C28A48.3 (3)F79A—C36A—F80A111.4 (5)
C27A—C25—C28A104.8 (4)F81A—C36A—C33111.9 (6)
O7—C25—C28108.1 (2)F79A—C36A—C33103.0 (5)
C26A—C25—C2874.4 (3)F80A—C36A—C33104.1 (5)
C26—C25—C28106.7 (2)C29—O8—Al3147.4 (2)
C27—C25—C28106.7 (3)F67—C31—F69109.9 (3)
C27A—C25—C28151.2 (3)F67—C31—F68108.3 (3)
C28A—C25—C2859.9 (3)F69—C31—F68108.0 (3)
O10—Al4—O12113.88 (12)F67—C31—C29111.3 (3)
O10—Al4—O11115.00 (12)F69—C31—C29110.7 (3)
O12—Al4—O11111.87 (12)F68—C31—C29108.5 (3)
O10—Al4—F04104.93 (11)F72—C32—F70109.4 (4)
O12—Al4—F04105.13 (10)F72—C32—F71108.1 (3)
O11—Al4—F04104.80 (9)F70—C32—F71108.9 (4)
Al4iv—F04—Al4180.0F72—C32—C29109.1 (3)
C45—O12—Al4149.6 (2)F70—C32—C29111.4 (3)
C37—O10—Al4159.7 (2)F71—C32—C29109.8 (3)
C41—O11—Al4148.1 (2)F65—C30—F64110.8 (6)
O11—C41—C42110.9 (3)F65—C30—F66109.4 (6)
O11—C41—C44110.6 (3)F64—C30—F66109.1 (6)
C42—C41—C44108.8 (3)F65—C30—C29111.7 (5)
O11—C41—C43107.3 (3)F64—C30—C29106.9 (5)
C42—C41—C43110.4 (3)F66—C30—C29108.8 (5)
C44—C41—C43108.8 (3)C29—O8A—Al3153.4 (6)
O10—C37—C38109.6 (3)F64A—C30A—F65A109.6 (10)
O10—C37—C39108.2 (3)F64A—C30A—F66A94.7 (10)
C38—C37—C39109.7 (3)F65A—C30A—F66A95.5 (9)
O10—C37—C40110.5 (2)F64A—C30A—C29116.3 (10)
C38—C37—C40109.7 (3)F65A—C30A—C29117.1 (11)
C39—C37—C40109.1 (3)F66A—C30A—C29119.9 (9)
F99—C44—F98108.6 (3)F71A—C32A—F72A103.8 (5)
F99—C44—F97106.7 (3)F71A—C32A—F70A104.2 (6)
F98—C44—F97106.9 (3)F72A—C32A—F70A104.1 (5)
F99—C44—C41113.0 (3)F71A—C32A—C29110.4 (5)
F98—C44—C41110.5 (3)F72A—C32A—C29124.8 (6)
F97—C44—C41111.0 (3)F70A—C32A—C29107.6 (5)
O12—C45—C46110.9 (3)F68A—C31A—F67A106.8 (5)
O12—C45—C47110.7 (3)F68A—C31A—F69A106.6 (6)
C46—C45—C47109.1 (3)F67A—C31A—F69A105.9 (6)
O12—C45—C48107.2 (2)F68A—C31A—C29106.8 (6)
C46—C45—C48110.3 (3)F67A—C31A—C29118.6 (5)
C47—C45—C48108.7 (2)F69A—C31A—C29111.6 (6)
F106—C48—F107107.7 (3)F56—C26—F55109.0 (3)
F106—C48—F108109.4 (3)F56—C26—F57108.8 (3)
F107—C48—F108106.4 (3)F55—C26—F57107.8 (3)
F106—C48—C45111.4 (3)F56—C26—C25110.2 (3)
F107—C48—C45113.0 (3)F55—C26—C25107.7 (3)
F108—C48—C45108.8 (3)F57—C26—C25113.2 (3)
F104—C47—F105109.7 (3)F59—C27—F58107.6 (3)
F104—C47—F103104.4 (3)F59—C27—F60106.4 (3)
F105—C47—F103105.1 (3)F58—C27—F60107.8 (3)
F104—C47—C45112.2 (3)F59—C27—C25109.6 (3)
F105—C47—C45113.8 (3)F58—C27—C25111.6 (3)
F103—C47—C45110.9 (3)F60—C27—C25113.6 (3)
F89—C40—F88110.1 (3)F63—C28—F62107.0 (3)
F89—C40—F90105.5 (3)F63—C28—F61107.7 (3)
F88—C40—F90107.0 (3)F62—C28—F61105.8 (3)
F89—C40—C37111.3 (3)F63—C28—C25112.5 (3)
F88—C40—C37113.0 (3)F62—C28—C25110.6 (3)
F90—C40—C37109.6 (3)F61—C28—C25112.8 (3)
F100—C46—F102108.6 (3)F55A—C26A—F56110.9 (5)
F100—C46—F101106.5 (3)F55A—C26A—F57A110.7 (6)
F102—C46—F101105.0 (3)F56—C26A—F57A110.2 (5)
F100—C46—C45112.2 (3)F55A—C26A—C2597.7 (6)
F102—C46—C45114.4 (3)F56—C26A—C25110.4 (4)
F101—C46—C45109.5 (3)F57A—C26A—C25116.4 (6)
F95—C43—F94108.1 (4)F59A—C27A—F58A99.0 (6)
F95—C43—F96108.0 (4)F59A—C27A—F60A98.5 (6)
F94—C43—F96106.6 (3)F58A—C27A—F60A98.6 (6)
F95—C43—C41112.2 (3)F59A—C27A—C25118.9 (7)
F94—C43—C41109.6 (3)F58A—C27A—C25118.2 (6)
F96—C43—C41112.1 (3)F60A—C27A—C25119.3 (6)
F85—C39—F87108.2 (3)F62A—C28A—F63A115.6 (7)
F85—C39—F86107.8 (4)F62A—C28A—F61A115.2 (6)
F87—C39—F86108.0 (3)F63A—C28A—F61A115.4 (6)
F85—C39—C37112.0 (3)F62A—C28A—C25101.5 (6)
F87—C39—C37110.9 (3)F63A—C28A—C2599.3 (9)
F86—C39—C37109.6 (3)F61A—C28A—C25106.9 (6)
F91—C42—F92109.0 (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]
Mr1725.66
Crystal system, space groupTriclinic, 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)
V3)6119 (2)
Z4
Radiation typeMo Kα
µ (mm1)0.26
Crystal size (mm)0.5 × 0.5 × 0.2
Data collection
DiffractometerStoe IPDS II
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
55213, 23694, 16301
Rint0.041
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.075, 0.216, 1.06
No. of reflections23694
No. of parameters2215
No. of restraints149
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.105P)2 + 10.4575P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.48, 1.39

Computer programs: XPOSE (Stoe & Cie, 2003), CELL (Stoe & Cie, 2003), X-RED (Stoe & Cie, 2003), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), DIAMOND (Crystal Impact, 2006), SHELXL97.

 

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