Halocarbon and arene coordination of lithium(I) in (1-anilino-3-phenyl­imino­propenyl)chloro(methyl)­aluminium bis{[tetrakis(pentafluoro­phenyl)­borato]­lithium} benzene solvate

The crystal structure of the title compound, [AlCl(CH₃)-(C₁₅H₁₃N₂)]­[Li(C₂₄BF₂₀)]₂­·C₆H₆, is reported. The unusual coordination features of the lithium(I) cation, including Li-atom coordination to six organohalogen atoms and the shortest Li-F(C) distances so far observed, are discussed.

S1. Comment

In recent reports, we have described the syntheses and structures of [HC{CMeN(2,6-ⁱPr₂Ph)}₂]AlR₂ and [HC{CMeN(2,6-ⁱPr₂Ph)}₂]AlR⁺ complexes based on β-diketiminate ligands incorporating bulky N-aryl substituents (Radzewich et al., 1998, 1999). The cationic species undergo unusual cycloaddition reactions with alkenes and alkynes. During efforts to extend this chemistry to the parent [HC(CHNPh)₂]AlMe⁺ system, we isolated the novel compound [HC(CHNPh)₂]AlMeCl^.2[Li{B(C₆F₅)₄}]^.benzene, (I), the structure of which is described here.

The asymmetric unit consists of one neutral [HC(CHNPh)₂]AlMeCl complex, two B(C₆F₅)₄^- anions, two Li⁺ cations and a benzene solvate molecule. These moieties all participate in long-distance intermolecular interactions to form a three-dimensional framework of coordination bonds (Fig. 1). Important bond distances are listed in Table 1.

The Al atom possesses a distorted tetrahedral coordination sphere comprised of a methyl group, a Cl atom and the two N atoms of the chelating diketiminate ligand. The angles about the metal center range from 97.79 (10) (N1—Al—N2) to 115.94 (12)° (N2—Al—C1). Due to the coordination of the Cl atom to the Li1 cation (see below), the Al—Cl distance [2.2136 (11) Å] is somewhat longer than a typical Al—Cl bond distance [2.12 (2) Å]. The latter value was obtained by averaging the distances of 794 A l—Cl bonds found in compounds listed in the Cambridge Structural Database (CSD; Allen & Kennard, 1993). The Al—C distance [1.924 (3) Å] is shorter than a typical Al—Me bond distance [1.959 (19) Å; 1024 CSD entries], but is very similar to the Al—C distance in [HC{CMeN(p-tolyl)}₂]AlMe(OSO₂CF₃) [1.928 (6) Å; Qian et al., 1998]. The Al—N bond distances [average 1.884 (2) Å] fall in the same range as observed for related aluminium diketiminate complexes, e.g. [HC{CMeN(p-tolyl)}₂]AlCl₂ [1.850 (2) Å], [HC{CMeN(p-tolyl)}₂]AlMe(OSO₂CF₃) [1.875 (4) and 1.873 (4) Å], [HC{CMeN(p-tolyl)}₂]AlMe₂ [1.905 (3) and 1.907 (3) Å] and [HC(CHNPh)₂]AlMe₂ [1.913 (4) Å; Radzewich et al., 1998, 1999; Qian et al., 1998]. Atoms N1, C2, C3, C4 and N2 of the diketiminate ligand are planar within 0.0316 (3) Å, and the Al atom is displaced by -0.32 Å out of this plane. The ipso-C atoms C5 and C11 of the phenyl ringsare displaced by 0.324 (4) and 0.225 (4) Å, respectively, on the other side of this plane. The dihedral angles between the phenyl-ring planes and the N—C—C—C—N plane are 45.03 (11) and 43.67 (8)°.

This structure presents the first example of an Li⁺ cation coordinated to six organohalogen atoms. Moreover, while six-coordinate Li⁺ usually adopts an octahedral geometry (LiF and LiSbF₆), in (I), Li1 exhibits a distorted trigonal antiprismatic coordination sphere. Atom Li1 interacts with the Cl atom, atoms F36 and F37 of one of the B(C₆F₅)₄^- anions, atoms F24 and F25 of another B(C₆F₅)₄^- anion at (-x, -y, 1 - z), and atom F62 of a third B(C₆F₅)₄^- anion at (x - 1, y, z). Atoms F36 and F24 are ortho, F37 and F25 are meta, and F62 is a para substituent on the corresponding phenyl rings (Fig. 2). Although the Li1—Cl interaction results in an elongation of the Al—Cl bond, the Li1—Cl bond distance falls in the middle of the wide range of previously reported Li—Cl distances (2.169–2.792 Å, 162 CSD entries). The Li1—F bond distances vary in the range 2.100 (3)–2.246 (3) Å, with no apparent dependency on the F-atom position on the phenyl group. A CSD search showed that for 58 complexes, the Li—F distances vary in the range 1.771–2.355 Å. For comparison, the Li—F distance in crystalline LiF is 2.009 Å (Wells, 1984), the sum of the ionic radii for Li⁺ (0.60 Å) and F^- (1.36 Å) according to Pauling (1960) is 1.96 Å, while the sum of van der Waals radii for lithium (1.82 Å) and fluorine (1.47 Å) is 3.29 Å (Porterfield, 1998).

Atom Li2 is coordinated to atoms F21 and F22 of one B(C₆F₅)₄^- anion, atoms F57 and F58 of the other B(C₆F₅)₄^- anion and the solvate benzene molecule at (x - 1, y, z) in a η⁶ fashion (Fig. 3). The Li2—F distances differ considerably, the ortho-F atom of each anion is coordinated more strongly [1.895 (3) Å for Li2—F22 and 1.956 (3) Å for Li2—F58] than the meta-F atoms [2.436 (3) Å each]. In fact, the Li2—F22 and Li2—F58 distances are the shortest Li—F(C) interactions reported to date. The shortest distance previously reported was 1.984 (9) Å in LiAl[OC(Ph)(CF₃)₂]₄ (Barbarich et al., 1996). Conversely, the lengths of the Li2—F21 and Li2—F57 interactions exceed all other reported values for Li—F bond distances, regardless of whether fluorine is bound to another atom or not. Incidentally, the Li—F—C bond angles around F22 and F58 are 125.60 (16) and 128.14 (17)°, respectively, while the corresponding values for atoms F21 and F57 are 106.51 (15) and 106.91 (16)°, respectively. A review of the coordination chemistry of the F(C) unit with respect to lithium can be found in a paper by Plenio (1997). The Li2—C distances [average 2.53 (4) Å] are appreciably longer than the corresponding distances in other compounds with η⁶-coordinated Li⁺ cations, e.g. 2.38 (5) Å in [Li[{Al(ⁱBu)₂(NMes)}{Al(N[C₆H₂(CH₃)₂CH₂])}]₂ (Mes = 2,4,6-Me₃C₆H₂; Horchler et al., 1997), 2.32 (4) Å in [Li(2,4,6-ⁱPr₃C₆H₂]₄ (Ruhklandt-Senge et al., 1993), 2.34 (3) and 2.35 (7) Å in [Li(ⁿBu)]₂(LiMes^*)₂ (Mes^* = 2,4,6-^tBu₃C₆H₂; Ruhklandt-Senge et al., 1993), 2.37 (9) Å in [Li(ⁿBu)]₂(LiMes^*)₂^.Mes^*Br (Ruhklandt-Senge et al., 1993), and 2.32 (1)–2.54 (1) Å in Li₄[P(Me){CH(C₆H₄)}₂]^.2tmeda (tmeda is N,N,N',N'-tetramethylethylenediamine; Winkler et al., 1994). The extended lengths of the Li—C bonds in (I) is likely a consequence of the strong coordination of Li2 to F22 and F58.

The B1 B(C₆F₅)₄^- anion coordinates to three Li atoms through two adjacent F atoms in each case. The coordinated atoms are Li1, Li1(-x, -y, 1 - z) and Li2. The B2 B(C₆F₅)₄^- anion interacts with two Li atoms, i.e. through a pair of vicinal F atoms to Li1 and with a para-F atom F62 to Li1(1 + x, y, z). The different coordination environments of the anions do not result in variations of the geometries about the B atoms. The average C—F distance for the F atoms coordinated to Li⁺ atoms is somewhat lengthened [1.372 (11) Å] compared with the other C—F bond distances in (I) [average 1.350 (8) Å], however, statistically, these average distances are not significantly different.

S2. Experimental

A glass tube was charged with [HC(CHNPh)₂]AlMe₂ (50 mg, 0.18 mmol; Radzewich et al., 1999), (Ph₃C)[B(C₆F₅)₄] (0.5 equivalents; 89 mg, 0.090 mmol) and C₆H₆ (10 ml). An orange oil was produced. Hexanes (20 ml) were added resulting in the formation of an orange solid. The tube was then flame sealed and heated to 323 K overnight to produce orange crystals of (I). The formation of (I) is believed to occur by reaction of a cationic aluminium methyl complex, [HC(CHNPh)₂]AlMe⁺, with an LiCl impurity that is present in the neutral starting material.

Computing details

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SHELXTL (Sheldrick, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. The three-dimensional framework formed by coordination bonds in (I).
	Fig. 2. The coordination environment of the Li1 atom. The uncoordinated phenyl rings and H atoms have been omitted for clarity. The displacement ellipsoids are plotted at the 30% probability level.
	Fig. 3. The coordination environment of the Li2 atom. The uncoordinated phenyl rings and H atoms have been omitted for clarity. The displacement ellipsoids are plotted at the 30% probability level.

(I)

Crystal data

[AlCl(CH3)(C15H13N2)][Li(C24BF20)]2·C6H6	Z = 2
Mr = 1748.83	F(000) = 1724
Triclinic, P1	Dx = 1.739 Mg m^−3
a = 12.2522 (9) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.8727 (10) Å	Cell parameters from 4465 reflections
c = 22.2931 (16) Å	θ = 2–28°
α = 79.743 (1)°	µ = 0.23 mm^−1
β = 80.829 (1)°	T = 173 K
γ = 64.077 (1)°	Needle, pale yellow
V = 3339.2 (4) Å^3	0.50 × 0.34 × 0.25 mm

Data collection

Bruker CCD 1000 diffractometer	12479 independent reflections
Radiation source: fine-focus sealed tube	7428 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
ϕ and ω scans	θmax = 26.4°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements) (SADABS; Blessing, 1995)	h = −14→15
Tmin = 0.894, Tmax = 0.945	k = −16→17
17369 measured reflections	l = −27→27

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.094	H-atom parameters constrained
S = 0.93	w = 1/[σ^2(Fo^2) + (0.035P)^2] where P = (Fo^2 + 2Fc^2)/3
12479 reflections	(Δ/σ)max < 0.001
1058 parameters	Δρmax = 0.34 e Å^−3
0 restraints	Δρmin = −0.29 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Al	0.60242 (7)	0.48358 (6)	0.37347 (4)	0.0280 (2)
Cl	0.72590 (6)	0.32505 (5)	0.41791 (3)	0.03762 (19)
F18	0.07391 (14)	0.09000 (11)	0.42009 (6)	0.0351 (4)
F19	0.01388 (14)	0.30094 (12)	0.39297 (7)	0.0385 (4)
F20	−0.00675 (14)	0.39508 (12)	0.27423 (7)	0.0416 (4)
F21	0.03232 (14)	0.26980 (12)	0.18379 (7)	0.0390 (4)
F22	0.09310 (13)	0.06389 (11)	0.20839 (6)	0.0326 (4)
F24	0.23122 (13)	−0.13582 (11)	0.46754 (6)	0.0318 (4)
F25	0.44483 (13)	−0.16507 (12)	0.49076 (7)	0.0374 (4)
F26	0.60912 (14)	−0.13254 (14)	0.39995 (8)	0.0492 (5)
F27	0.54934 (14)	−0.07929 (13)	0.28096 (7)	0.0450 (4)
F28	0.33475 (13)	−0.05670 (12)	0.25560 (6)	0.0371 (4)
F30	−0.07156 (13)	−0.01786 (12)	0.27381 (7)	0.0369 (4)
F31	−0.08569 (15)	−0.10635 (13)	0.18053 (7)	0.0441 (4)
F32	0.11052 (16)	−0.27591 (13)	0.13748 (7)	0.0488 (5)
F33	0.32534 (15)	−0.35398 (12)	0.18999 (7)	0.0473 (5)
F34	0.34340 (14)	−0.26531 (12)	0.28140 (7)	0.0395 (4)
F36	−0.12851 (13)	0.06669 (11)	0.39485 (6)	0.0310 (4)
F37	−0.26211 (13)	−0.01169 (12)	0.46921 (7)	0.0350 (4)
F38	−0.17501 (14)	−0.22529 (12)	0.51398 (7)	0.0413 (4)
F39	0.06221 (14)	−0.35909 (11)	0.48142 (7)	0.0390 (4)
F40	0.20138 (13)	−0.28241 (11)	0.40197 (7)	0.0345 (4)
F42	0.49328 (14)	0.40836 (12)	0.13922 (7)	0.0377 (4)
F43	0.61152 (15)	0.49865 (13)	0.05473 (8)	0.0471 (5)
F44	0.71946 (17)	0.40914 (14)	−0.05028 (8)	0.0546 (5)
F45	0.71174 (16)	0.22087 (13)	−0.06671 (7)	0.0487 (5)
F46	0.59736 (14)	0.12964 (12)	0.01564 (7)	0.0361 (4)
F48	0.28843 (14)	0.38388 (12)	0.22430 (7)	0.0423 (4)
F49	0.07837 (15)	0.54357 (12)	0.19933 (7)	0.0478 (5)
F50	−0.00859 (15)	0.57620 (13)	0.08914 (9)	0.0583 (5)
F51	0.12445 (15)	0.43764 (14)	0.00433 (8)	0.0562 (5)
F52	0.33117 (13)	0.26880 (12)	0.03052 (7)	0.0383 (4)
F54	0.68651 (13)	0.02540 (12)	0.13052 (7)	0.0398 (4)
F55	0.72013 (15)	−0.17577 (13)	0.12445 (8)	0.0522 (5)
F56	0.52655 (17)	−0.22162 (13)	0.12054 (9)	0.0594 (5)
F57	0.29541 (15)	−0.05566 (13)	0.12346 (8)	0.0469 (5)
F58	0.26051 (13)	0.14056 (12)	0.12930 (7)	0.0354 (4)
F60	0.32668 (14)	0.17031 (12)	0.24918 (7)	0.0393 (4)
F61	0.37869 (16)	0.14458 (13)	0.36448 (7)	0.0504 (5)
F62	0.58664 (16)	0.15289 (13)	0.38812 (7)	0.0495 (5)
F63	0.73948 (15)	0.18764 (13)	0.29326 (7)	0.0481 (5)
F64	0.69147 (14)	0.21207 (13)	0.17864 (7)	0.0399 (4)
N1	0.6960 (2)	0.52573 (17)	0.30786 (10)	0.0310 (6)
N2	0.50606 (19)	0.45562 (17)	0.32695 (10)	0.0285 (5)
B1	0.1351 (3)	−0.0687 (2)	0.33776 (14)	0.0269 (7)
B2	0.4604 (3)	0.2167 (2)	0.13751 (14)	0.0261 (7)
C1	0.5151 (3)	0.5906 (2)	0.42860 (13)	0.0368 (7)
H1A	0.4744	0.6613	0.4050	0.055*
H1B	0.5724	0.5936	0.4535	0.055*
H1C	0.4542	0.5714	0.4554	0.055*
C2	0.7015 (3)	0.5040 (2)	0.25142 (13)	0.0362 (7)
H2	0.7592	0.5182	0.2218	0.043*
C3	0.6311 (3)	0.4626 (2)	0.23211 (13)	0.0372 (7)
H3	0.6497	0.4437	0.1916	0.045*
C4	0.5349 (3)	0.4465 (2)	0.26731 (12)	0.0334 (7)
H4	0.4856	0.4274	0.2473	0.040*
C5	0.7574 (2)	0.5883 (2)	0.31723 (13)	0.0302 (7)
C6	0.7605 (3)	0.6728 (2)	0.27394 (14)	0.0392 (8)
H6	0.7225	0.6892	0.2372	0.047*
C7	0.8186 (3)	0.7329 (3)	0.28435 (15)	0.0487 (9)
H7	0.8211	0.7902	0.2545	0.058*
C8	0.8729 (3)	0.7108 (3)	0.33732 (16)	0.0463 (8)
H8	0.9138	0.7520	0.3438	0.056*
C9	0.8681 (3)	0.6288 (2)	0.38118 (14)	0.0401 (8)
H9	0.9043	0.6145	0.4183	0.048*
C10	0.8108 (2)	0.5674 (2)	0.37134 (13)	0.0331 (7)
H10	0.8079	0.5108	0.4016	0.040*
C11	0.3951 (2)	0.4489 (2)	0.35500 (12)	0.0282 (7)
C12	0.3920 (3)	0.4008 (2)	0.41520 (13)	0.0328 (7)
H12	0.4622	0.3738	0.4370	0.039*
C13	0.2875 (3)	0.3921 (2)	0.44346 (14)	0.0387 (8)
H13	0.2861	0.3590	0.4846	0.046*
C14	0.1853 (3)	0.4313 (2)	0.41231 (14)	0.0386 (8)
H14	0.1135	0.4247	0.4316	0.046*
C15	0.1877 (3)	0.4803 (2)	0.35295 (14)	0.0384 (8)
H15	0.1172	0.5074	0.3314	0.046*
C16	0.2915 (3)	0.4904 (2)	0.32426 (13)	0.0335 (7)
H16	0.2916	0.5258	0.2836	0.040*
C17	0.0843 (2)	0.0633 (2)	0.31723 (11)	0.0246 (6)
C18	0.0636 (2)	0.1327 (2)	0.36038 (11)	0.0264 (6)
C19	0.0325 (2)	0.2411 (2)	0.34791 (12)	0.0275 (6)
C20	0.0213 (2)	0.2895 (2)	0.28866 (13)	0.0287 (7)
C21	0.0408 (2)	0.2257 (2)	0.24365 (12)	0.0285 (7)
C22	0.0717 (2)	0.1184 (2)	0.25866 (12)	0.0265 (6)
C23	0.2705 (2)	−0.0982 (2)	0.35881 (12)	0.0270 (6)
C24	0.3069 (2)	−0.1228 (2)	0.41726 (12)	0.0260 (6)
C25	0.4181 (3)	−0.1362 (2)	0.43125 (12)	0.0288 (7)
C26	0.5018 (3)	−0.1222 (2)	0.38626 (13)	0.0323 (7)
C27	0.4716 (3)	−0.0958 (2)	0.32692 (13)	0.0322 (7)
C28	0.3593 (3)	−0.0848 (2)	0.31485 (12)	0.0290 (7)
C29	0.1373 (2)	−0.13369 (19)	0.28175 (11)	0.0256 (6)
C30	0.0309 (2)	−0.1019 (2)	0.25428 (12)	0.0286 (7)
C31	0.0206 (3)	−0.1463 (2)	0.20626 (12)	0.0323 (7)
C32	0.1206 (3)	−0.2318 (2)	0.18444 (12)	0.0346 (7)
C33	0.2271 (3)	−0.2701 (2)	0.21055 (12)	0.0334 (7)
C34	0.2336 (2)	−0.2211 (2)	0.25814 (12)	0.0297 (7)
C35	0.0472 (2)	−0.1039 (2)	0.39313 (11)	0.0233 (6)
C36	−0.0721 (2)	−0.0419 (2)	0.41325 (11)	0.0242 (6)
C37	−0.1454 (2)	−0.0813 (2)	0.45284 (12)	0.0259 (6)
C38	−0.1022 (3)	−0.1877 (2)	0.47581 (12)	0.0282 (7)
C39	0.0164 (3)	−0.2542 (2)	0.45919 (12)	0.0267 (6)
C40	0.0864 (2)	−0.2119 (2)	0.41815 (12)	0.0257 (6)
C41	0.5420 (2)	0.2618 (2)	0.08402 (12)	0.0275 (6)
C42	0.5484 (2)	0.3582 (2)	0.08833 (12)	0.0278 (7)
C43	0.6069 (3)	0.4075 (2)	0.04529 (13)	0.0332 (7)
C44	0.6626 (3)	0.3617 (2)	−0.00734 (13)	0.0344 (7)
C45	0.6575 (3)	0.2675 (2)	−0.01526 (12)	0.0350 (7)
C46	0.5982 (2)	0.2210 (2)	0.02929 (12)	0.0294 (7)
C47	0.3215 (2)	0.3135 (2)	0.12963 (12)	0.0261 (6)
C48	0.2505 (2)	0.3892 (2)	0.16956 (12)	0.0310 (7)
C49	0.1414 (3)	0.4749 (2)	0.15746 (13)	0.0346 (7)
C50	0.0970 (3)	0.4916 (2)	0.10213 (15)	0.0387 (8)
C51	0.1640 (3)	0.4209 (2)	0.06029 (13)	0.0363 (7)
C52	0.2710 (2)	0.3363 (2)	0.07441 (12)	0.0306 (7)
C53	0.4730 (2)	0.0961 (2)	0.12885 (11)	0.0254 (6)
C54	0.5867 (3)	0.0083 (2)	0.12812 (12)	0.0308 (7)
C55	0.6066 (3)	−0.0961 (2)	0.12488 (13)	0.0351 (7)
C56	0.5093 (3)	−0.1200 (2)	0.12255 (13)	0.0386 (8)
C57	0.3958 (3)	−0.0376 (2)	0.12358 (12)	0.0345 (7)
C58	0.3812 (2)	0.0656 (2)	0.12681 (12)	0.0282 (7)
C59	0.5029 (2)	0.1974 (2)	0.20719 (12)	0.0278 (6)
C60	0.4313 (2)	0.1763 (2)	0.25780 (12)	0.0305 (7)
C61	0.4552 (3)	0.1624 (2)	0.31781 (13)	0.0361 (7)
C62	0.5597 (3)	0.1664 (2)	0.32901 (13)	0.0371 (8)
C63	0.6372 (3)	0.1827 (2)	0.28162 (13)	0.0341 (7)
C64	0.6082 (3)	0.1967 (2)	0.22253 (12)	0.0305 (7)
C100	1.0445 (3)	0.0412 (3)	0.05656 (16)	0.0557 (9)
H100	1.0663	−0.0342	0.0612	0.067*
C101	1.1178 (3)	0.0839 (3)	0.01747 (15)	0.0604 (10)
H101	1.1893	0.0376	−0.0044	0.072*
C102	1.0866 (3)	0.1931 (3)	0.01061 (14)	0.0541 (9)
H102	1.1356	0.2226	−0.0164	0.065*
C103	0.9844 (3)	0.2589 (3)	0.04305 (14)	0.0481 (9)
H103	0.9629	0.3342	0.0388	0.058*
C104	0.9123 (3)	0.2164 (3)	0.08192 (14)	0.0479 (9)
H104	0.8420	0.2627	0.1046	0.057*
C105	0.9415 (2)	0.1075 (2)	0.08815 (11)	0.0500 (9)
H105	0.8906	0.0788	0.1141	0.060*
Li1	−0.2926 (2)	0.1615 (2)	0.44268 (11)	0.0395 (12)
Li2	0.1203 (2)	0.1192 (2)	0.12298 (11)	0.0536 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Al	0.0306 (5)	0.0298 (5)	0.0276 (5)	−0.0154 (4)	−0.0022 (4)	−0.0063 (4)
Cl	0.0353 (4)	0.0329 (4)	0.0452 (4)	−0.0148 (3)	−0.0089 (3)	0.0001 (3)
F18	0.0494 (10)	0.0347 (9)	0.0238 (8)	−0.0193 (8)	−0.0041 (7)	−0.0051 (7)
F19	0.0469 (11)	0.0345 (9)	0.0382 (9)	−0.0182 (8)	−0.0015 (8)	−0.0143 (8)
F20	0.0477 (11)	0.0278 (9)	0.0469 (10)	−0.0157 (8)	−0.0001 (8)	−0.0029 (8)
F21	0.0467 (10)	0.0372 (9)	0.0299 (9)	−0.0185 (8)	−0.0042 (8)	0.0063 (7)
F22	0.0414 (10)	0.0348 (9)	0.0228 (8)	−0.0171 (8)	−0.0025 (7)	−0.0045 (7)
F24	0.0341 (9)	0.0401 (9)	0.0241 (8)	−0.0192 (8)	−0.0009 (7)	−0.0030 (7)
F25	0.0368 (10)	0.0440 (10)	0.0290 (9)	−0.0116 (8)	−0.0099 (7)	−0.0067 (7)
F26	0.0290 (10)	0.0701 (12)	0.0514 (11)	−0.0211 (9)	−0.0051 (8)	−0.0126 (9)
F27	0.0350 (10)	0.0580 (11)	0.0397 (10)	−0.0224 (9)	0.0053 (8)	−0.0010 (9)
F28	0.0397 (10)	0.0466 (10)	0.0241 (9)	−0.0202 (8)	−0.0005 (7)	0.0012 (7)
F30	0.0297 (9)	0.0423 (10)	0.0395 (10)	−0.0134 (8)	−0.0030 (7)	−0.0118 (8)
F31	0.0483 (11)	0.0610 (11)	0.0376 (10)	−0.0347 (9)	−0.0102 (8)	−0.0048 (8)
F32	0.0754 (13)	0.0571 (11)	0.0325 (9)	−0.0432 (10)	0.0045 (9)	−0.0184 (8)
F33	0.0586 (12)	0.0359 (10)	0.0381 (10)	−0.0114 (9)	0.0074 (9)	−0.0153 (8)
F34	0.0364 (10)	0.0356 (9)	0.0383 (10)	−0.0055 (8)	−0.0034 (8)	−0.0099 (8)
F36	0.0308 (9)	0.0261 (8)	0.0322 (9)	−0.0099 (7)	−0.0009 (7)	−0.0010 (7)
F37	0.0286 (9)	0.0390 (9)	0.0365 (9)	−0.0148 (8)	0.0043 (7)	−0.0077 (7)
F38	0.0426 (10)	0.0441 (10)	0.0415 (10)	−0.0263 (9)	0.0042 (8)	−0.0010 (8)
F39	0.0467 (11)	0.0277 (9)	0.0417 (10)	−0.0169 (8)	0.0005 (8)	−0.0030 (8)
F40	0.0314 (10)	0.0289 (8)	0.0384 (9)	−0.0086 (7)	0.0002 (7)	−0.0064 (7)
F42	0.0441 (10)	0.0426 (10)	0.0344 (9)	−0.0230 (8)	0.0007 (8)	−0.0155 (8)
F43	0.0611 (12)	0.0433 (10)	0.0518 (11)	−0.0353 (9)	−0.0001 (9)	−0.0117 (9)
F44	0.0720 (13)	0.0575 (12)	0.0485 (11)	−0.0464 (11)	0.0171 (10)	−0.0104 (9)
F45	0.0650 (12)	0.0566 (11)	0.0344 (10)	−0.0383 (10)	0.0205 (9)	−0.0183 (9)
F46	0.0487 (11)	0.0393 (9)	0.0303 (9)	−0.0275 (8)	0.0048 (8)	−0.0120 (7)
F48	0.0482 (11)	0.0438 (10)	0.0327 (9)	−0.0136 (8)	−0.0050 (8)	−0.0132 (8)
F49	0.0483 (11)	0.0353 (9)	0.0502 (11)	−0.0114 (8)	0.0096 (9)	−0.0107 (8)
F50	0.0410 (11)	0.0483 (11)	0.0701 (13)	−0.0024 (9)	−0.0168 (10)	−0.0030 (10)
F51	0.0480 (11)	0.0642 (12)	0.0512 (11)	−0.0133 (9)	−0.0259 (9)	−0.0027 (9)
F52	0.0356 (10)	0.0495 (10)	0.0317 (9)	−0.0162 (8)	−0.0080 (8)	−0.0098 (8)
F54	0.0273 (9)	0.0439 (10)	0.0492 (11)	−0.0149 (8)	−0.0071 (8)	−0.0052 (8)
F55	0.0432 (11)	0.0367 (10)	0.0651 (12)	−0.0067 (9)	−0.0041 (9)	−0.0058 (9)
F56	0.0721 (14)	0.0374 (10)	0.0733 (13)	−0.0276 (10)	0.0028 (11)	−0.0142 (10)
F57	0.0515 (12)	0.0543 (11)	0.0536 (11)	−0.0382 (9)	0.0037 (9)	−0.0169 (9)
F58	0.0262 (9)	0.0391 (9)	0.0465 (10)	−0.0173 (8)	0.0004 (8)	−0.0129 (8)
F60	0.0410 (10)	0.0512 (10)	0.0323 (9)	−0.0271 (9)	0.0018 (8)	−0.0055 (8)
F61	0.0665 (13)	0.0576 (11)	0.0288 (9)	−0.0316 (10)	0.0051 (9)	−0.0029 (8)
F62	0.0670 (12)	0.0541 (11)	0.0267 (9)	−0.0210 (9)	−0.0162 (8)	−0.0046 (8)
F63	0.0437 (11)	0.0549 (11)	0.0491 (11)	−0.0157 (9)	−0.0226 (9)	−0.0114 (9)
F64	0.0317 (10)	0.0572 (11)	0.0354 (9)	−0.0221 (8)	−0.0044 (8)	−0.0068 (8)
N1	0.0324 (14)	0.0330 (13)	0.0311 (14)	−0.0164 (11)	−0.0014 (11)	−0.0068 (11)
N2	0.0305 (14)	0.0333 (13)	0.0266 (13)	−0.0178 (11)	0.0005 (11)	−0.0069 (10)
B1	0.0314 (19)	0.0265 (17)	0.0224 (16)	−0.0122 (15)	0.0006 (14)	−0.0048 (13)
B2	0.0230 (18)	0.0319 (18)	0.0261 (17)	−0.0131 (15)	−0.0025 (14)	−0.0053 (14)
C1	0.0424 (19)	0.0347 (17)	0.0382 (17)	−0.0198 (15)	0.0000 (14)	−0.0104 (14)
C2	0.0348 (18)	0.0417 (18)	0.0324 (17)	−0.0175 (15)	0.0009 (14)	−0.0050 (14)
C3	0.0408 (19)	0.054 (2)	0.0273 (16)	−0.0285 (16)	0.0051 (15)	−0.0140 (15)
C4	0.0372 (18)	0.0378 (17)	0.0329 (17)	−0.0199 (15)	−0.0062 (14)	−0.0093 (14)
C5	0.0233 (16)	0.0351 (17)	0.0342 (17)	−0.0145 (13)	0.0030 (13)	−0.0081 (14)
C6	0.0391 (19)	0.0452 (19)	0.0399 (18)	−0.0258 (16)	−0.0038 (15)	0.0003 (15)
C7	0.047 (2)	0.053 (2)	0.054 (2)	−0.0328 (18)	0.0005 (18)	0.0004 (17)
C8	0.0336 (19)	0.050 (2)	0.066 (2)	−0.0263 (16)	0.0023 (18)	−0.0177 (19)
C9	0.0340 (18)	0.0476 (19)	0.0457 (19)	−0.0206 (16)	−0.0040 (15)	−0.0131 (16)
C10	0.0278 (17)	0.0371 (17)	0.0354 (17)	−0.0149 (14)	0.0013 (14)	−0.0073 (14)
C11	0.0327 (17)	0.0244 (15)	0.0312 (16)	−0.0151 (13)	−0.0003 (14)	−0.0066 (12)
C12	0.0330 (18)	0.0367 (17)	0.0334 (17)	−0.0188 (14)	−0.0054 (14)	−0.0025 (13)
C13	0.044 (2)	0.0400 (18)	0.0367 (17)	−0.0233 (16)	−0.0023 (16)	−0.0012 (14)
C14	0.0359 (19)	0.0400 (18)	0.046 (2)	−0.0222 (15)	0.0002 (16)	−0.0065 (15)
C15	0.0315 (18)	0.0398 (18)	0.049 (2)	−0.0166 (15)	−0.0093 (15)	−0.0071 (15)
C16	0.0354 (18)	0.0360 (17)	0.0328 (17)	−0.0171 (15)	−0.0047 (14)	−0.0060 (13)
C17	0.0190 (15)	0.0297 (15)	0.0262 (15)	−0.0114 (12)	0.0014 (12)	−0.0060 (12)
C18	0.0279 (16)	0.0307 (16)	0.0213 (15)	−0.0141 (13)	−0.0031 (12)	0.0010 (12)
C19	0.0277 (16)	0.0282 (16)	0.0297 (16)	−0.0134 (13)	−0.0018 (13)	−0.0072 (13)
C20	0.0224 (16)	0.0224 (15)	0.0403 (17)	−0.0097 (12)	−0.0007 (13)	−0.0029 (13)
C21	0.0276 (16)	0.0322 (16)	0.0244 (15)	−0.0152 (13)	0.0004 (13)	0.0042 (13)
C22	0.0278 (16)	0.0283 (16)	0.0247 (15)	−0.0125 (13)	−0.0003 (12)	−0.0068 (12)
C23	0.0300 (16)	0.0236 (14)	0.0261 (15)	−0.0107 (13)	−0.0004 (13)	−0.0033 (12)
C24	0.0263 (16)	0.0242 (15)	0.0256 (15)	−0.0105 (13)	0.0026 (13)	−0.0030 (12)
C25	0.0324 (17)	0.0275 (15)	0.0233 (15)	−0.0082 (13)	−0.0068 (14)	−0.0034 (12)
C26	0.0239 (17)	0.0337 (16)	0.0396 (18)	−0.0109 (13)	−0.0046 (14)	−0.0070 (14)
C27	0.0278 (17)	0.0328 (16)	0.0336 (17)	−0.0130 (14)	0.0048 (14)	−0.0046 (13)
C28	0.0356 (18)	0.0304 (16)	0.0191 (15)	−0.0130 (14)	−0.0026 (13)	−0.0010 (12)
C29	0.0298 (16)	0.0233 (14)	0.0241 (15)	−0.0143 (13)	0.0026 (13)	0.0000 (12)
C30	0.0312 (17)	0.0289 (15)	0.0270 (15)	−0.0150 (14)	0.0017 (13)	−0.0045 (12)
C31	0.0387 (19)	0.0403 (17)	0.0274 (16)	−0.0266 (15)	−0.0031 (14)	−0.0005 (13)
C32	0.057 (2)	0.0383 (17)	0.0219 (15)	−0.0335 (17)	0.0048 (15)	−0.0077 (13)
C33	0.046 (2)	0.0252 (16)	0.0269 (16)	−0.0149 (15)	0.0092 (15)	−0.0095 (13)
C34	0.0313 (17)	0.0281 (15)	0.0269 (15)	−0.0114 (14)	−0.0020 (13)	0.0005 (13)
C35	0.0274 (16)	0.0286 (15)	0.0177 (14)	−0.0140 (13)	−0.0031 (12)	−0.0051 (11)
C36	0.0312 (17)	0.0242 (15)	0.0195 (14)	−0.0127 (13)	−0.0060 (12)	−0.0023 (12)
C37	0.0229 (16)	0.0301 (16)	0.0257 (15)	−0.0107 (13)	0.0014 (13)	−0.0100 (12)
C38	0.0356 (18)	0.0344 (17)	0.0215 (15)	−0.0233 (15)	0.0026 (13)	−0.0023 (13)
C39	0.0361 (18)	0.0201 (15)	0.0260 (15)	−0.0130 (14)	−0.0046 (13)	−0.0035 (12)
C40	0.0259 (16)	0.0285 (15)	0.0252 (15)	−0.0118 (13)	−0.0019 (13)	−0.0087 (12)
C41	0.0250 (16)	0.0333 (16)	0.0277 (15)	−0.0138 (13)	−0.0053 (12)	−0.0054 (13)
C42	0.0275 (16)	0.0343 (16)	0.0234 (15)	−0.0124 (13)	−0.0044 (13)	−0.0073 (13)
C43	0.0376 (18)	0.0319 (17)	0.0400 (18)	−0.0227 (14)	−0.0058 (15)	−0.0047 (14)
C44	0.0343 (18)	0.0417 (18)	0.0337 (17)	−0.0255 (15)	0.0026 (14)	−0.0002 (14)
C45	0.0415 (19)	0.0406 (18)	0.0267 (16)	−0.0212 (15)	0.0028 (14)	−0.0084 (14)
C46	0.0296 (17)	0.0321 (16)	0.0335 (17)	−0.0178 (14)	−0.0051 (13)	−0.0064 (13)
C47	0.0249 (16)	0.0322 (16)	0.0268 (15)	−0.0183 (13)	−0.0002 (12)	−0.0025 (12)
C48	0.0336 (18)	0.0352 (17)	0.0288 (16)	−0.0187 (14)	−0.0053 (13)	−0.0018 (13)
C49	0.0323 (18)	0.0290 (16)	0.0415 (18)	−0.0145 (14)	0.0075 (15)	−0.0075 (14)
C50	0.0240 (17)	0.0358 (18)	0.052 (2)	−0.0095 (14)	−0.0054 (15)	−0.0009 (15)
C51	0.0316 (18)	0.0465 (19)	0.0354 (17)	−0.0193 (15)	−0.0139 (14)	0.0014 (15)
C52	0.0273 (17)	0.0364 (17)	0.0321 (16)	−0.0169 (14)	−0.0003 (13)	−0.0069 (13)
C53	0.0239 (16)	0.0347 (16)	0.0206 (14)	−0.0152 (13)	−0.0014 (12)	−0.0032 (12)
C54	0.0320 (18)	0.0371 (17)	0.0276 (16)	−0.0193 (15)	−0.0023 (13)	−0.0023 (13)
C55	0.0334 (18)	0.0293 (17)	0.0332 (17)	−0.0060 (15)	0.0021 (14)	−0.0052 (13)
C56	0.052 (2)	0.0293 (17)	0.0377 (18)	−0.0208 (16)	0.0010 (16)	−0.0060 (14)
C57	0.0384 (19)	0.0452 (19)	0.0279 (16)	−0.0259 (17)	0.0032 (14)	−0.0079 (14)
C58	0.0244 (16)	0.0321 (16)	0.0258 (15)	−0.0093 (13)	0.0008 (12)	−0.0075 (12)
C59	0.0310 (17)	0.0289 (15)	0.0248 (15)	−0.0123 (13)	−0.0036 (13)	−0.0062 (12)
C60	0.0304 (17)	0.0327 (16)	0.0317 (17)	−0.0138 (14)	−0.0090 (14)	−0.0053 (13)
C61	0.047 (2)	0.0331 (17)	0.0254 (16)	−0.0156 (15)	0.0040 (15)	−0.0059 (13)
C62	0.050 (2)	0.0331 (17)	0.0251 (16)	−0.0095 (15)	−0.0171 (15)	−0.0042 (13)
C63	0.0322 (18)	0.0343 (17)	0.0365 (18)	−0.0105 (14)	−0.0110 (15)	−0.0085 (14)
C64	0.0302 (17)	0.0340 (16)	0.0270 (16)	−0.0126 (14)	−0.0026 (14)	−0.0054 (13)
C100	0.064 (3)	0.053 (2)	0.056 (2)	−0.025 (2)	−0.019 (2)	−0.0098 (19)
C101	0.053 (2)	0.079 (3)	0.040 (2)	−0.019 (2)	0.0026 (18)	−0.017 (2)
C102	0.052 (2)	0.075 (3)	0.0354 (19)	−0.032 (2)	−0.0013 (17)	0.0040 (18)
C103	0.047 (2)	0.052 (2)	0.046 (2)	−0.0220 (18)	−0.0080 (17)	0.0011 (17)
C104	0.0320 (19)	0.064 (2)	0.045 (2)	−0.0225 (18)	−0.0011 (16)	0.0025 (17)
C105	0.046 (2)	0.070 (3)	0.046 (2)	−0.038 (2)	−0.0135 (17)	0.0068 (18)
Li1	0.039 (3)	0.041 (3)	0.037 (3)	−0.016 (2)	−0.002 (2)	−0.003 (2)
Li2	0.050 (4)	0.091 (4)	0.032 (3)	−0.044 (3)	−0.008 (3)	0.003 (3)

Geometric parameters (Å, º)

Al—N1	1.882 (2)	C11—C12	1.391 (4)
Al—N2	1.885 (2)	C12—C13	1.379 (4)
Al—C1	1.924 (3)	C13—C14	1.376 (4)
Al—Cl	2.2136 (11)	C14—C15	1.378 (4)
Cl—Li1^i	2.338 (3)	C15—C16	1.382 (4)
F18—C18	1.359 (3)	C17—C22	1.385 (3)
F19—C19	1.345 (3)	C17—C18	1.399 (3)
F20—C20	1.340 (3)	C18—C19	1.366 (3)
F21—C21	1.365 (3)	C19—C20	1.370 (4)
F21—Li2	2.436 (3)	C20—C21	1.379 (4)
F22—C22	1.390 (3)	C21—C22	1.358 (3)
F22—Li2	1.956 (3)	C23—C24	1.381 (4)
F24—C24	1.376 (3)	C23—C28	1.397 (4)
F24—Li1^ii	2.165 (3)	C24—C25	1.372 (4)
F25—C25	1.365 (3)	C25—C26	1.367 (4)
F25—Li1^ii	2.179 (3)	C26—C27	1.373 (4)
F26—C26	1.338 (3)	C27—C28	1.381 (4)
F27—C27	1.344 (3)	C29—C34	1.385 (3)
F28—C28	1.352 (3)	C29—C30	1.388 (4)
F30—C30	1.360 (3)	C30—C31	1.374 (4)
F31—C31	1.351 (3)	C31—C32	1.375 (4)
F32—C32	1.349 (3)	C32—C33	1.360 (4)
F33—C33	1.343 (3)	C33—C34	1.387 (4)
F34—C34	1.357 (3)	C35—C36	1.381 (3)
F36—C36	1.370 (3)	C35—C40	1.395 (3)
F36—Li1	2.100 (3)	C36—C37	1.374 (4)
F37—C37	1.365 (3)	C37—C38	1.362 (4)
F37—Li1	2.246 (3)	C38—C39	1.370 (3)
F38—C38	1.341 (3)	C39—C40	1.384 (4)
F39—C39	1.340 (3)	C41—C46	1.386 (3)
F40—C40	1.353 (3)	C41—C42	1.394 (4)
F42—C42	1.361 (3)	C42—C43	1.370 (4)
F43—C43	1.345 (3)	C43—C44	1.370 (4)
F44—C44	1.341 (3)	C44—C45	1.378 (4)
F45—C45	1.350 (3)	C45—C46	1.372 (4)
F46—C46	1.360 (3)	C47—C52	1.390 (4)
F48—C48	1.353 (3)	C47—C48	1.393 (3)
F49—C49	1.349 (3)	C48—C49	1.372 (4)
F50—C50	1.344 (3)	C49—C50	1.368 (4)
F51—C51	1.355 (3)	C50—C51	1.372 (4)
F52—C52	1.367 (3)	C51—C52	1.360 (4)
F54—C54	1.354 (3)	C53—C58	1.373 (4)
F55—C55	1.347 (3)	C53—C54	1.394 (4)
F56—C56	1.339 (3)	C54—C55	1.372 (4)
F57—C57	1.358 (3)	C55—C56	1.380 (4)
F57—Li2	2.436 (3)	C56—C57	1.360 (4)
F58—C58	1.386 (3)	C57—C58	1.376 (4)
F58—Li2	1.895 (3)	C59—C64	1.382 (4)
F60—C60	1.365 (3)	C59—C60	1.385 (4)
F61—C61	1.350 (3)	C60—C61	1.377 (4)
F62—C62	1.370 (3)	C61—C62	1.370 (4)
F62—Li1^i	2.113 (3)	C62—C63	1.361 (4)
F63—C63	1.352 (3)	C63—C64	1.378 (4)
F64—C64	1.357 (3)	C100—C105	1.366 (4)
N1—C2	1.330 (3)	C100—C101	1.396 (5)
N1—C5	1.431 (3)	C100—Li2^i	2.473 (4)
N2—C4	1.334 (3)	C101—C102	1.376 (5)
N2—C11	1.438 (3)	C101—Li2^i	2.494 (4)
B1—C23	1.651 (4)	C102—C103	1.368 (4)
B1—C29	1.655 (4)	C102—Li2^i	2.558 (4)
B1—C35	1.655 (4)	C103—C104	1.380 (4)
B1—C17	1.657 (4)	C103—Li2^i	2.569 (4)
B2—C41	1.648 (4)	C104—C105	1.379 (4)
B2—C47	1.657 (4)	C104—Li2^i	2.540 (4)
B2—C53	1.655 (4)	C105—Li2^i	2.5163
B2—C59	1.656 (4)	Li1—F62^iii	2.113 (3)
C2—C3	1.378 (4)	Li1—F24^ii	2.165 (3)
C3—C4	1.388 (4)	Li1—F25^ii	2.179 (3)
C5—C10	1.389 (4)	Li1—Cl^iii	2.338 (3)
C5—C6	1.390 (4)	Li2—C100^iii	2.473 (4)
C6—C7	1.376 (4)	Li2—C101^iii	2.494 (4)
C7—C8	1.369 (4)	Li2—C105^iii	2.5163
C8—C9	1.377 (4)	Li2—C104^iii	2.540 (4)
C9—C10	1.380 (4)	Li2—C102^iii	2.558 (4)
C11—C16	1.382 (4)	Li2—C103^iii	2.569 (4)
N1—Al—N2	97.79 (10)	F45—C45—C46	120.2 (3)
N1—Al—C1	113.96 (11)	C44—C45—C46	120.0 (3)
N2—Al—C1	115.94 (12)	F46—C46—C45	114.5 (2)
N1—Al—Cl	106.90 (8)	F46—C46—C41	121.2 (2)
N2—Al—Cl	106.44 (8)	C45—C46—C41	124.3 (3)
C1—Al—Cl	114.22 (10)	C52—C47—C48	112.1 (2)
Al—Cl—Li1^i	130.96 (7)	C52—C47—B2	119.7 (2)
C21—F21—Li2	106.51 (15)	C48—C47—B2	127.6 (2)
C22—F22—Li2	125.60 (16)	F48—C48—C49	114.6 (2)
C24—F24—Li1^ii	118.02 (16)	F48—C48—C47	120.6 (2)
C25—F25—Li1^ii	115.09 (16)	C49—C48—C47	124.8 (3)
C36—F36—Li1	119.49 (16)	F49—C49—C50	119.7 (3)
C37—F37—Li1	111.95 (15)	F49—C49—C48	120.6 (3)
C57—F57—Li2	106.91 (16)	C50—C49—C48	119.7 (3)
C58—F58—Li2	128.14 (17)	F50—C50—C49	120.5 (3)
C62—F62—Li1^i	143.5 (2)	F50—C50—C51	121.2 (3)
C2—N1—C5	118.3 (2)	C49—C50—C51	118.3 (3)
C2—N1—Al	121.5 (2)	F51—C51—C52	120.3 (3)
C5—N1—Al	120.09 (17)	F51—C51—C50	119.6 (3)
C4—N2—C11	118.2 (2)	C52—C51—C50	120.1 (3)
C4—N2—Al	121.75 (19)	C51—C52—F52	116.4 (3)
C11—N2—Al	119.95 (17)	C51—C52—C47	125.0 (3)
C23—B1—C29	114.7 (2)	F52—C52—C47	118.6 (2)
C23—B1—C35	112.7 (2)	C58—C53—C54	111.6 (2)
C29—B1—C35	102.3 (2)	C58—C53—B2	128.0 (2)
C23—B1—C17	101.3 (2)	C54—C53—B2	120.1 (2)
C29—B1—C17	112.3 (2)	F54—C54—C55	116.5 (2)
C35—B1—C17	114.1 (2)	F54—C54—C53	118.6 (2)
C41—B2—C47	101.4 (2)	C55—C54—C53	124.9 (3)
C41—B2—C53	113.3 (2)	F55—C55—C56	119.5 (3)
C47—B2—C53	113.3 (2)	F55—C55—C54	120.6 (3)
C41—B2—C59	113.7 (2)	C56—C55—C54	119.8 (3)
C47—B2—C59	112.9 (2)	F56—C56—C57	121.3 (3)
C53—B2—C59	102.7 (2)	F56—C56—C55	120.7 (3)
N1—C2—C3	125.9 (3)	C57—C56—C55	117.9 (3)
C4—C3—C2	125.0 (3)	F57—C57—C56	121.2 (3)
N2—C4—C3	125.3 (3)	F57—C57—C58	119.0 (3)
C10—C5—C6	119.1 (3)	C56—C57—C58	119.8 (3)
C10—C5—N1	119.8 (3)	C57—C58—C53	125.9 (3)
C6—C5—N1	121.0 (3)	C57—C58—F58	113.5 (2)
C7—C6—C5	120.0 (3)	C53—C58—F58	120.6 (2)
C8—C7—C6	120.6 (3)	C64—C59—C60	112.7 (2)
C7—C8—C9	120.0 (3)	C64—C59—B2	127.1 (2)
C8—C9—C10	120.1 (3)	C60—C59—B2	120.1 (2)
C9—C10—C5	120.1 (3)	F60—C60—C61	115.7 (3)
C16—C11—C12	119.4 (3)	F60—C60—C59	119.0 (2)
C16—C11—N2	121.9 (2)	C61—C60—C59	125.3 (3)
C12—C11—N2	118.7 (2)	F61—C61—C62	120.6 (3)
C13—C12—C11	120.3 (3)	F61—C61—C60	121.4 (3)
C12—C13—C14	120.2 (3)	C62—C61—C60	118.0 (3)
C15—C14—C13	119.6 (3)	C63—C62—C61	120.2 (3)
C14—C15—C16	120.9 (3)	C63—C62—F62	120.1 (3)
C15—C16—C11	119.6 (3)	C61—C62—F62	119.7 (3)
C22—C17—C18	111.0 (2)	F63—C63—C62	119.6 (3)
C22—C17—B1	128.1 (2)	F63—C63—C64	121.2 (3)
C18—C17—B1	120.4 (2)	C62—C63—C64	119.2 (3)
F18—C18—C19	116.5 (2)	F64—C64—C59	121.0 (2)
F18—C18—C17	117.9 (2)	F64—C64—C63	114.6 (3)
C19—C18—C17	125.6 (2)	C59—C64—C63	124.4 (3)
F19—C19—C18	120.9 (2)	C105—C100—C101	120.2 (3)
F19—C19—C20	119.4 (2)	C105—C100—Li2^i	75.84 (17)
C18—C19—C20	119.7 (2)	C101—C100—Li2^i	74.5 (2)
F20—C20—C19	121.7 (2)	C102—C101—C100	120.1 (3)
F20—C20—C21	120.5 (2)	C102—C101—Li2^i	76.8 (2)
C19—C20—C21	117.8 (2)	C100—C101—Li2^i	72.9 (2)
C22—C21—F21	119.9 (2)	C103—C102—C101	119.4 (3)
C22—C21—C20	120.0 (2)	C103—C102—Li2^i	74.96 (19)
F21—C21—C20	120.1 (2)	C101—C102—Li2^i	71.7 (2)
C21—C22—F22	113.5 (2)	C102—C103—C104	120.4 (3)
C21—C22—C17	125.9 (2)	C102—C103—Li2^i	74.09 (19)
F22—C22—C17	120.6 (2)	C104—C103—Li2^i	73.20 (19)
C24—C23—C28	112.0 (2)	C105—C104—C103	120.6 (3)
C24—C23—B1	128.5 (2)	C105—C104—Li2^i	73.21 (16)
C28—C23—B1	119.0 (2)	C103—C104—Li2^i	75.46 (19)
C25—C24—F24	113.8 (2)	C100—C105—C104	119.2 (3)
C25—C24—C23	124.8 (3)	C100—C105—Li2^i	72.39 (17)
F24—C24—C23	121.4 (2)	C104—C105—Li2^i	75.14 (17)
F25—C25—C24	119.0 (2)	F36—Li1—F62^iii	97.83 (12)
F25—C25—C26	120.4 (2)	F36—Li1—F24^ii	99.97 (11)
C24—C25—C26	120.7 (3)	F62^iii—Li1—F24^ii	148.36 (14)
F26—C26—C25	120.8 (3)	F36—Li1—F25^ii	147.14 (14)
F26—C26—C27	121.1 (3)	F62^iii—Li1—F25^ii	77.63 (10)
C25—C26—C27	118.1 (3)	F24^ii—Li1—F25^ii	73.21 (9)
F27—C27—C26	120.7 (3)	F36—Li1—F37	72.75 (10)
F27—C27—C28	120.0 (3)	F62^iii—Li1—F37	79.71 (10)
C26—C27—C28	119.3 (3)	F24^ii—Li1—F37	80.89 (10)
F28—C28—C27	116.1 (2)	F25^ii—Li1—F37	74.42 (9)
F28—C28—C23	118.7 (2)	F36—Li1—Cl^iii	96.96 (10)
C27—C28—C23	125.2 (3)	F62^iii—Li1—Cl^iii	111.47 (11)
C34—C29—C30	112.9 (2)	F24^ii—Li1—Cl^iii	92.10 (10)
C34—C29—B1	128.3 (2)	F25^ii—Li1—Cl^iii	115.13 (12)
C30—C29—B1	118.8 (2)	F37—Li1—Cl^iii	166.15 (13)
F30—C30—C31	115.9 (2)	F58—Li2—F22	98.64 (12)
F30—C30—C29	119.1 (2)	F58—Li2—F21	79.32 (10)
C31—C30—C29	125.0 (3)	F22—Li2—F21	71.43 (9)
F31—C31—C30	120.7 (2)	F58—Li2—F57	72.17 (10)
F31—C31—C32	120.4 (2)	F22—Li2—F57	82.43 (10)
C30—C31—C32	118.9 (3)	F21—Li2—F57	137.61 (12)
F32—C32—C33	121.5 (3)	F58—Li2—C100^iii	139.96 (14)
F32—C32—C31	119.0 (3)	F22—Li2—C100^iii	109.01 (14)
C33—C32—C31	119.5 (3)	F21—Li2—C100^iii	136.39 (13)
F33—C33—C32	120.2 (2)	F57—Li2—C100^iii	83.16 (11)
F33—C33—C34	120.4 (3)	F58—Li2—C101^iii	110.84 (14)
C32—C33—C34	119.5 (3)	F22—Li2—C101^iii	140.03 (17)
F34—C34—C29	120.6 (2)	F21—Li2—C101^iii	138.78 (15)
F34—C34—C33	115.1 (2)	F57—Li2—C101^iii	81.67 (12)
C29—C34—C33	124.2 (3)	C100^iii—Li2—C101^iii	32.65 (11)
C36—C35—C40	112.3 (2)	F58—Li2—C105^iii	166.29 (8)
C36—C35—B1	127.8 (2)	F22—Li2—C105^iii	95.07 (8)
C40—C35—B1	119.2 (2)	F21—Li2—C105^iii	105.35 (7)
F36—C36—C37	113.6 (2)	F57—Li2—C105^iii	109.78 (7)
F36—C36—C35	122.0 (2)	C100^iii—Li2—C105^iii	31.77 (9)
C37—C36—C35	124.4 (2)	C101^iii—Li2—C105^iii	57.11 (10)
F37—C37—C38	120.5 (2)	F58—Li2—C104^iii	141.10 (14)
F37—C37—C36	118.8 (2)	F22—Li2—C104^iii	106.50 (13)
C38—C37—C36	120.7 (2)	F21—Li2—C104^iii	81.14 (11)
F38—C38—C37	120.1 (2)	F57—Li2—C104^iii	139.42 (13)
F38—C38—C39	121.4 (2)	C100^iii—Li2—C104^iii	56.36 (12)
C37—C38—C39	118.5 (2)	C101^iii—Li2—C104^iii	66.02 (13)
F39—C39—C38	120.1 (2)	C105^iii—Li2—C104^iii	31.64 (9)
F39—C39—C40	120.9 (2)	F58—Li2—C102^iii	100.05 (13)
C38—C39—C40	119.0 (2)	F22—Li2—C102^iii	161.01 (15)
F40—C40—C39	116.2 (2)	F21—Li2—C102^iii	108.85 (13)
F40—C40—C35	118.8 (2)	F57—Li2—C102^iii	106.54 (13)
C39—C40—C35	125.0 (2)	C100^iii—Li2—C102^iii	57.00 (13)
C46—C41—C42	112.6 (2)	C101^iii—Li2—C102^iii	31.57 (11)
C46—C41—B2	127.5 (2)	C105^iii—Li2—C102^iii	66.28 (10)
C42—C41—B2	119.6 (2)	C104^iii—Li2—C102^iii	55.79 (11)
F42—C42—C43	116.4 (2)	F58—Li2—C103^iii	112.60 (14)
F42—C42—C41	118.4 (2)	F22—Li2—C103^iii	135.07 (15)
C43—C42—C41	125.3 (2)	F21—Li2—C103^iii	83.18 (11)
F43—C43—C42	120.7 (2)	F57—Li2—C103^iii	136.61 (13)
F43—C43—C44	120.2 (3)	C100^iii—Li2—C103^iii	66.03 (12)
C42—C43—C44	119.1 (3)	C101^iii—Li2—C103^iii	55.78 (12)
F44—C44—C43	120.0 (3)	C105^iii—Li2—C103^iii	56.22 (9)
F44—C44—C45	121.2 (3)	C104^iii—Li2—C103^iii	31.35 (10)
C43—C44—C45	118.7 (3)	C102^iii—Li2—C103^iii	30.95 (10)
F45—C45—C44	119.8 (3)

Symmetry codes: (i) x+1, y, z; (ii) −x, −y, −z+1; (iii) x−1, y, z.