γ-Tris(2,4-penta­nedionato-κ2O,O′)aluminium(III) at 110 K

Chrzanowski, L.S. von; Lutz, M.; Spek, A.L.

doi:10.1107/S1600536806047106

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γ-Tris(2,4-pentanedionato-κ²O,O′)aluminium(III) at 110 K

L. S. von Chrzanowski, M. Lutz and A. L. Spek

The title compound, [Al(C₅H₇O₂)₃], was reinvestigated at 110 K to provide information on thermal vibrations in the structure, comparing it to the previously published structure by McClelland [Acta Cryst. (1975), B31, 2496–2498] based on room-temperature data. The γ-polymorph contains four independent molecules in the asymmetric unit with their centers of gravity at pseudo-special positions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047106/kp2065sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047106/kp2065Isup2.hkl Contains datablock I

CCDC reference: 630043

checkCIF report

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.003 Å
R factor = 0.031
wR factor = 0.076
Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.630     0.970
            Tmin(prime) and Tmax expected:      0.934     0.965
            RR(prime) =      0.671
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.67

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O54    -   C124    ..       5.60 su
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C51

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total              14519
           Count of symmetry unique reflns         7870
           Completeness (_total/calc)            184.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6649
           Fraction of Friedel pairs measured     0.845
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: PEAKREF (Schreurs, 2005); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: coordinates where taken from the literature (McClelland, 1975); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

γ-Tris(2,4-pentanedionato-κ²O,O')aluminium(III) top

Crystal data top

[Al(C₅H₇O₂)₃]	F(000) = 2752
M_r = 324.30	D_x = 1.313 Mg m⁻³
Orthorhombic, Pna2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 40506 reflections
a = 15.51663 (18) Å	θ = 1.5–27.5°
b = 31.9596 (7) Å	µ = 0.15 mm⁻¹
c = 13.2306 (2) Å	T = 110 K
V = 6561.14 (19) Å³	Block, colourless
Z = 16	0.45 × 0.36 × 0.24 mm

Data collection top

Nonius KappaCCD diffractometer	14519 independent reflections
Radiation source: rotating anode	12829 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.036
φ and ω scans	θ_max = 27.5°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −20→20
T_min = 0.63, T_max = 0.97	k = −41→41
83015 measured reflections	l = −15→16

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.031	H-atom parameters constrained
wR(F²) = 0.076	w = 1/[σ²(F_o²) + (0.0396P)² + 1.1373P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.002
14519 reflections	Δρ_max = 0.21 e Å⁻³
817 parameters	Δρ_min = −0.23 e Å⁻³
1 restraint	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.08 (8)

Special details top

Experimental. The X-ray intensities were obtained with two different exposure times and rotation angles of 0.5°. 728 φ and 453 ω scans were measured with an exposure time of 20 s per frame, and 728 φ scans with an exposure time of 4 s per frame.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Al1	0.65761 (3)	0.750251 (15)	0.75254 (4)	0.01728 (10)
O11	0.73511 (7)	0.78052 (4)	0.83562 (9)	0.0207 (2)
O21	0.63232 (7)	0.79927 (3)	0.67996 (9)	0.0211 (2)
O31	0.56846 (7)	0.76263 (4)	0.84421 (9)	0.0217 (3)
O41	0.58240 (7)	0.71950 (3)	0.66937 (9)	0.0209 (3)
O51	0.68325 (8)	0.70302 (4)	0.83181 (9)	0.0221 (3)
O61	0.74629 (7)	0.73705 (4)	0.66049 (9)	0.0207 (3)
C11	0.80108 (12)	0.83452 (6)	0.92929 (14)	0.0305 (4)
H11A	0.7887	0.8195	0.9922	0.046*
H11B	0.7935	0.8646	0.9402	0.046*
H11C	0.8606	0.8289	0.9086	0.046*
C21	0.74029 (11)	0.81995 (5)	0.84768 (13)	0.0217 (4)
C31	0.69605 (11)	0.84890 (6)	0.78912 (14)	0.0254 (4)
H31	0.7003	0.8777	0.8058	0.031*
C41	0.64563 (11)	0.83716 (5)	0.70668 (14)	0.0229 (4)
C51	0.60343 (13)	0.86985 (6)	0.64217 (15)	0.0316 (4)
H51A	0.6243	0.8673	0.5725	0.047*
H51B	0.6176	0.8977	0.6683	0.047*
H51C	0.5408	0.8659	0.6435	0.047*
C61	0.43370 (12)	0.76725 (6)	0.92502 (14)	0.0264 (4)
H61A	0.4518	0.7535	0.9877	0.040*
H61B	0.3733	0.7604	0.9110	0.040*
H61C	0.4398	0.7976	0.9324	0.040*
C71	0.48893 (11)	0.75244 (5)	0.83945 (13)	0.0187 (3)
C81	0.45361 (11)	0.72873 (5)	0.76134 (13)	0.0221 (4)
H81	0.3937	0.7226	0.7635	0.027*
C91	0.50146 (11)	0.71351 (5)	0.68042 (13)	0.0197 (3)
C101	0.45860 (13)	0.68844 (6)	0.59898 (15)	0.0301 (4)
H10A	0.4637	0.7032	0.5344	0.045*
H10B	0.3975	0.6847	0.6156	0.045*
H10C	0.4865	0.6610	0.5937	0.045*
C111	0.75447 (13)	0.64605 (7)	0.90654 (16)	0.0378 (5)
H11D	0.7916	0.6575	0.9596	0.057*
H11E	0.7800	0.6202	0.8802	0.057*
H11F	0.6974	0.6400	0.9347	0.057*
C121	0.74595 (11)	0.67748 (5)	0.82206 (14)	0.0243 (4)
C131	0.80325 (11)	0.67771 (6)	0.74196 (14)	0.0270 (4)
H131	0.8467	0.6568	0.7398	0.032*
C141	0.80030 (11)	0.70723 (5)	0.66405 (13)	0.0211 (4)
C151	0.86329 (12)	0.70424 (6)	0.57818 (14)	0.0270 (4)
H15A	0.8496	0.6797	0.5367	0.041*
H15B	0.9218	0.7015	0.6052	0.041*
H15C	0.8596	0.7296	0.5367	0.041*
Al2	0.62769 (3)	0.499722 (15)	0.77252 (4)	0.01731 (11)
O12	0.57541 (8)	0.54903 (4)	0.82216 (9)	0.0228 (3)
O22	0.69187 (7)	0.53108 (3)	0.67777 (9)	0.0202 (2)
O32	0.56757 (7)	0.46780 (4)	0.86801 (9)	0.0203 (2)
O42	0.53798 (7)	0.49384 (3)	0.67699 (9)	0.0191 (2)
O52	0.71710 (8)	0.50556 (4)	0.86784 (10)	0.0247 (3)
O62	0.67907 (7)	0.45154 (4)	0.71755 (9)	0.0200 (3)
C12	0.52432 (13)	0.61838 (6)	0.83727 (16)	0.0311 (4)
H12A	0.4708	0.6220	0.7990	0.047*
H12B	0.5555	0.6450	0.8400	0.047*
H12C	0.5107	0.6092	0.9061	0.047*
C22	0.57964 (11)	0.58598 (5)	0.78615 (13)	0.0211 (4)
C32	0.63125 (11)	0.59766 (5)	0.70471 (14)	0.0238 (4)
H32	0.6285	0.6257	0.6812	0.029*
C42	0.68645 (10)	0.56995 (5)	0.65654 (13)	0.0189 (3)
C52	0.74705 (12)	0.58504 (6)	0.57544 (14)	0.0248 (4)
H52A	0.8060	0.5856	0.6020	0.037*
H52B	0.7303	0.6133	0.5542	0.037*
H52C	0.7443	0.5661	0.5174	0.037*
C62	0.46818 (12)	0.42259 (6)	0.94637 (14)	0.0275 (4)
H62A	0.5086	0.3994	0.9569	0.041*
H62B	0.4103	0.4114	0.9340	0.041*
H62C	0.4672	0.4404	1.0067	0.041*
C72	0.49648 (11)	0.44800 (5)	0.85672 (13)	0.0196 (3)
C82	0.44763 (11)	0.44880 (5)	0.76937 (14)	0.0231 (4)
H82	0.3959	0.4329	0.7678	0.028*
C92	0.47017 (10)	0.47172 (5)	0.68290 (13)	0.0188 (3)
C102	0.41357 (12)	0.47018 (6)	0.59119 (13)	0.0246 (4)
H10D	0.4229	0.4954	0.5503	0.037*
H10E	0.3531	0.4688	0.6122	0.037*
H10F	0.4278	0.4453	0.5511	0.037*
C112	0.85090 (13)	0.50064 (8)	0.95024 (16)	0.0399 (6)
H11G	0.8468	0.5310	0.9590	0.060*
H11H	0.9099	0.4932	0.9307	0.060*
H11I	0.8362	0.4867	1.0139	0.060*
C122	0.78970 (12)	0.48696 (6)	0.86945 (14)	0.0269 (4)
C132	0.81193 (12)	0.45460 (6)	0.80364 (14)	0.0289 (4)
H132	0.8681	0.4430	0.8084	0.035*
C142	0.75595 (11)	0.43851 (5)	0.73145 (14)	0.0231 (4)
C152	0.78368 (12)	0.40343 (6)	0.66313 (16)	0.0321 (4)
H15D	0.7407	0.3810	0.6653	0.048*
H15E	0.8395	0.3926	0.6858	0.048*
H15F	0.7889	0.4139	0.5937	0.048*
Al3	0.87006 (3)	0.746298 (14)	0.25325 (4)	0.01511 (10)
O13	0.83064 (8)	0.79136 (3)	0.33194 (9)	0.0212 (3)
O23	0.94153 (7)	0.78205 (3)	0.17648 (9)	0.0205 (2)
O33	0.79772 (7)	0.71105 (3)	0.32921 (9)	0.0181 (2)
O43	0.78300 (7)	0.75544 (3)	0.15675 (9)	0.0189 (3)
O53	0.95846 (7)	0.73829 (4)	0.34932 (9)	0.0189 (2)
O63	0.90934 (7)	0.70078 (3)	0.17629 (9)	0.0181 (2)
C13	0.80575 (13)	0.85824 (6)	0.39919 (15)	0.0325 (5)
H13A	0.7449	0.8611	0.3805	0.049*
H13B	0.8333	0.8858	0.3982	0.049*
H13C	0.8100	0.8463	0.4672	0.049*
C23	0.85020 (11)	0.82987 (5)	0.32496 (14)	0.0224 (4)
C33	0.90720 (11)	0.84616 (5)	0.25425 (15)	0.0270 (4)
H33	0.9183	0.8754	0.2551	0.032*
C43	0.94880 (11)	0.82176 (5)	0.18243 (14)	0.0212 (4)
C53	1.00629 (13)	0.84201 (6)	0.10489 (16)	0.0322 (4)
H53A	1.0657	0.8324	0.1146	0.048*
H53B	1.0039	0.8725	0.1126	0.048*
H53C	0.9867	0.8343	0.0370	0.048*
C63	0.67250 (12)	0.68216 (6)	0.40290 (15)	0.0283 (4)
H63A	0.6998	0.6546	0.4066	0.042*
H63B	0.6113	0.6788	0.3866	0.042*
H63C	0.6783	0.6964	0.4682	0.042*
C73	0.71554 (10)	0.70778 (5)	0.32201 (13)	0.0187 (3)
C83	0.66684 (11)	0.72514 (5)	0.24484 (13)	0.0203 (3)
H83	0.6060	0.7219	0.2469	0.024*
C93	0.70317 (11)	0.74721 (5)	0.16412 (13)	0.0188 (3)
C103	0.64693 (12)	0.76198 (7)	0.07901 (15)	0.0293 (4)
H10G	0.6543	0.7922	0.0700	0.044*
H10H	0.5865	0.7559	0.0949	0.044*
H10I	0.6632	0.7475	0.0166	0.044*
C113	1.08043 (11)	0.71301 (6)	0.43682 (13)	0.0243 (4)
H11J	1.0830	0.7416	0.4632	0.036*
H11K	1.1379	0.7044	0.4142	0.036*
H11L	1.0606	0.6941	0.4902	0.036*
C123	1.01891 (10)	0.71133 (5)	0.34938 (13)	0.0184 (3)
C133	1.02887 (11)	0.68080 (5)	0.27470 (14)	0.0225 (4)
H133	1.0759	0.6619	0.2802	0.027*
C143	0.97364 (11)	0.67663 (5)	0.19296 (13)	0.0197 (3)
C153	0.98714 (12)	0.64249 (6)	0.11653 (14)	0.0277 (4)
H15G	0.9330	0.6372	0.0806	0.042*
H15H	1.0057	0.6169	0.1511	0.042*
H15I	1.0315	0.6511	0.0681	0.042*
Al4	0.85160 (3)	0.502911 (14)	0.27429 (4)	0.01582 (10)
O14	0.91160 (7)	0.53816 (3)	0.36461 (9)	0.0191 (2)
O24	0.79353 (8)	0.54916 (3)	0.21765 (9)	0.0197 (3)
O34	0.76535 (8)	0.49602 (4)	0.37354 (9)	0.0197 (3)
O44	0.79253 (7)	0.46830 (3)	0.18328 (9)	0.0196 (2)
O54	0.90955 (7)	0.45678 (3)	0.32921 (9)	0.0195 (2)
O64	0.93961 (7)	0.51086 (3)	0.17732 (9)	0.0196 (2)
C14	0.96511 (11)	0.59669 (5)	0.45221 (13)	0.0231 (4)
H14A	0.9521	0.5845	0.5184	0.035*
H14B	0.9557	0.6270	0.4546	0.035*
H14C	1.0253	0.5910	0.4347	0.035*
C24	0.90703 (10)	0.57767 (5)	0.37371 (13)	0.0173 (3)
C34	0.85360 (11)	0.60322 (5)	0.31573 (13)	0.0209 (4)
H34	0.8531	0.6324	0.3291	0.025*
C44	0.80106 (10)	0.58789 (5)	0.23928 (13)	0.0174 (3)
C54	0.74977 (11)	0.61761 (5)	0.17551 (15)	0.0261 (4)
H54A	0.7425	0.6058	0.1076	0.039*
H54B	0.7802	0.6444	0.1709	0.039*
H54C	0.6931	0.6220	0.2063	0.039*
C64	0.63895 (12)	0.47484 (6)	0.45920 (14)	0.0277 (4)
H64A	0.6544	0.4506	0.5007	0.042*
H64B	0.5784	0.4727	0.4389	0.042*
H64C	0.6475	0.5005	0.4983	0.042*
C74	0.69486 (11)	0.47590 (5)	0.36672 (13)	0.0200 (3)
C84	0.66827 (11)	0.45474 (5)	0.27997 (14)	0.0248 (4)
H84	0.6132	0.4417	0.2803	0.030*
C94	0.71784 (11)	0.45176 (5)	0.19348 (13)	0.0204 (4)
C104	0.68604 (13)	0.42727 (6)	0.10407 (14)	0.0297 (4)
H10J	0.6835	0.4456	0.0447	0.044*
H10K	0.6284	0.4163	0.1185	0.044*
H10L	0.7255	0.4040	0.0907	0.044*
C114	1.01393 (13)	0.40687 (6)	0.37211 (16)	0.0325 (4)
H11M	1.0180	0.4155	0.4430	0.049*
H11N	1.0704	0.3972	0.3486	0.049*
H11O	0.9720	0.3841	0.3658	0.049*
C124	0.98516 (12)	0.44343 (5)	0.30890 (13)	0.0217 (4)
C134	1.03821 (11)	0.46024 (5)	0.23510 (14)	0.0240 (4)
H134	1.0943	0.4488	0.2267	0.029*
C144	1.01284 (11)	0.49335 (5)	0.17219 (13)	0.0188 (3)
C154	1.07308 (11)	0.50938 (6)	0.09211 (13)	0.0247 (4)
H15J	1.0560	0.4981	0.0262	0.037*
H15K	1.1320	0.5005	0.1077	0.037*
H15L	1.0705	0.5400	0.0902	0.037*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Al1	0.0159 (2)	0.0208 (2)	0.0151 (3)	0.00029 (18)	−0.0006 (2)	−0.0020 (2)
O11	0.0169 (6)	0.0271 (6)	0.0181 (6)	−0.0016 (5)	−0.0023 (5)	−0.0012 (5)
O21	0.0243 (6)	0.0205 (6)	0.0185 (6)	0.0013 (5)	−0.0045 (5)	−0.0033 (5)
O31	0.0157 (6)	0.0316 (6)	0.0180 (6)	0.0003 (5)	−0.0006 (5)	−0.0066 (5)
O41	0.0215 (6)	0.0224 (6)	0.0187 (6)	−0.0013 (5)	−0.0011 (5)	−0.0046 (5)
O51	0.0207 (6)	0.0263 (6)	0.0191 (6)	−0.0001 (5)	0.0023 (5)	0.0024 (5)
O61	0.0193 (6)	0.0260 (6)	0.0170 (6)	0.0034 (5)	0.0024 (5)	0.0013 (5)
C11	0.0263 (10)	0.0399 (11)	0.0254 (10)	−0.0094 (8)	−0.0050 (8)	−0.0072 (8)
C21	0.0166 (8)	0.0315 (9)	0.0169 (9)	−0.0043 (7)	0.0010 (7)	−0.0023 (7)
C31	0.0286 (9)	0.0230 (8)	0.0247 (10)	−0.0014 (7)	−0.0037 (8)	−0.0059 (7)
C41	0.0215 (8)	0.0236 (8)	0.0236 (10)	0.0019 (7)	0.0011 (7)	−0.0023 (7)
C51	0.0411 (11)	0.0234 (9)	0.0303 (11)	0.0048 (8)	−0.0118 (9)	−0.0043 (8)
C61	0.0207 (9)	0.0377 (10)	0.0208 (10)	0.0027 (8)	0.0012 (8)	−0.0044 (8)
C71	0.0162 (8)	0.0223 (8)	0.0177 (9)	0.0032 (6)	−0.0008 (7)	0.0047 (7)
C81	0.0165 (8)	0.0267 (8)	0.0231 (9)	−0.0004 (6)	−0.0032 (7)	−0.0005 (8)
C91	0.0221 (8)	0.0168 (7)	0.0203 (9)	−0.0010 (6)	−0.0049 (7)	0.0017 (7)
C101	0.0300 (10)	0.0328 (10)	0.0276 (10)	−0.0060 (8)	−0.0052 (8)	−0.0080 (8)
C111	0.0315 (11)	0.0467 (12)	0.0351 (12)	0.0043 (9)	−0.0015 (9)	0.0205 (10)
C121	0.0215 (9)	0.0259 (8)	0.0254 (10)	−0.0003 (7)	−0.0062 (8)	0.0041 (8)
C131	0.0210 (8)	0.0308 (9)	0.0292 (10)	0.0080 (7)	0.0007 (8)	0.0047 (8)
C141	0.0171 (8)	0.0256 (8)	0.0205 (9)	−0.0012 (6)	−0.0024 (7)	−0.0056 (7)
C151	0.0230 (9)	0.0340 (10)	0.0240 (10)	0.0013 (8)	0.0037 (8)	−0.0059 (8)
Al2	0.0198 (3)	0.0182 (2)	0.0139 (2)	−0.00274 (19)	0.0018 (2)	0.00085 (19)
O12	0.0278 (7)	0.0209 (6)	0.0198 (6)	−0.0036 (5)	0.0071 (5)	−0.0010 (5)
O22	0.0229 (6)	0.0198 (6)	0.0178 (6)	−0.0025 (5)	0.0049 (5)	0.0004 (5)
O32	0.0213 (6)	0.0234 (6)	0.0161 (6)	−0.0045 (5)	0.0009 (5)	0.0032 (5)
O42	0.0183 (6)	0.0232 (6)	0.0159 (6)	−0.0009 (5)	0.0016 (5)	0.0023 (5)
O52	0.0238 (7)	0.0337 (7)	0.0166 (7)	−0.0084 (5)	−0.0007 (5)	−0.0005 (5)
O62	0.0201 (6)	0.0194 (6)	0.0205 (6)	0.0002 (5)	−0.0002 (5)	0.0011 (5)
C12	0.0306 (10)	0.0251 (9)	0.0375 (11)	−0.0010 (7)	0.0088 (9)	−0.0080 (8)
C22	0.0200 (8)	0.0204 (8)	0.0229 (9)	−0.0034 (6)	−0.0007 (7)	−0.0039 (7)
C32	0.0271 (9)	0.0191 (8)	0.0252 (10)	−0.0019 (7)	0.0016 (8)	0.0015 (7)
C42	0.0178 (8)	0.0246 (8)	0.0144 (8)	−0.0055 (6)	−0.0047 (7)	0.0015 (7)
C52	0.0246 (9)	0.0279 (9)	0.0218 (9)	−0.0047 (7)	0.0038 (8)	0.0064 (8)
C62	0.0289 (10)	0.0280 (9)	0.0255 (10)	−0.0073 (8)	0.0013 (8)	0.0072 (8)
C72	0.0205 (8)	0.0162 (7)	0.0221 (9)	0.0000 (6)	0.0032 (7)	−0.0004 (7)
C82	0.0206 (8)	0.0248 (8)	0.0238 (9)	−0.0067 (6)	0.0005 (7)	0.0011 (7)
C92	0.0182 (8)	0.0191 (7)	0.0191 (9)	0.0040 (6)	0.0006 (7)	−0.0028 (7)
C102	0.0237 (9)	0.0310 (9)	0.0192 (9)	−0.0019 (7)	−0.0035 (7)	0.0020 (8)
C112	0.0293 (11)	0.0703 (16)	0.0201 (11)	−0.0173 (10)	−0.0047 (9)	0.0057 (10)
C122	0.0220 (9)	0.0424 (11)	0.0162 (9)	−0.0114 (8)	−0.0003 (7)	0.0117 (8)
C132	0.0197 (9)	0.0380 (10)	0.0291 (11)	0.0022 (8)	−0.0007 (8)	0.0091 (9)
C142	0.0221 (9)	0.0252 (8)	0.0220 (9)	−0.0006 (7)	0.0025 (7)	0.0092 (7)
C152	0.0283 (10)	0.0318 (10)	0.0360 (11)	0.0068 (8)	0.0073 (9)	0.0018 (9)
Al3	0.0155 (2)	0.0152 (2)	0.0146 (3)	0.00115 (17)	0.0001 (2)	−0.00059 (19)
O13	0.0267 (6)	0.0173 (5)	0.0195 (6)	0.0042 (5)	0.0031 (5)	−0.0009 (5)
O23	0.0208 (6)	0.0213 (6)	0.0194 (6)	−0.0027 (5)	0.0034 (5)	−0.0007 (5)
O33	0.0182 (6)	0.0189 (5)	0.0171 (6)	0.0008 (4)	−0.0007 (5)	0.0027 (5)
O43	0.0161 (6)	0.0232 (6)	0.0173 (6)	0.0027 (5)	0.0005 (5)	0.0041 (5)
O53	0.0188 (6)	0.0215 (6)	0.0163 (6)	0.0020 (5)	−0.0012 (5)	−0.0020 (5)
O63	0.0181 (5)	0.0194 (5)	0.0169 (6)	0.0033 (4)	−0.0012 (5)	−0.0035 (5)
C13	0.0428 (11)	0.0253 (9)	0.0294 (11)	0.0112 (8)	−0.0032 (9)	−0.0101 (8)
C23	0.0261 (9)	0.0196 (8)	0.0215 (9)	0.0055 (7)	−0.0080 (8)	−0.0048 (7)
C33	0.0304 (9)	0.0148 (7)	0.0358 (11)	−0.0015 (7)	−0.0045 (8)	−0.0013 (8)
C43	0.0189 (8)	0.0224 (8)	0.0223 (9)	−0.0039 (6)	−0.0084 (7)	0.0064 (7)
C53	0.0311 (10)	0.0335 (10)	0.0321 (11)	−0.0103 (8)	−0.0019 (9)	0.0070 (9)
C63	0.0253 (9)	0.0313 (10)	0.0283 (10)	−0.0027 (8)	0.0032 (8)	0.0104 (8)
C73	0.0201 (8)	0.0169 (7)	0.0190 (9)	0.0001 (6)	0.0029 (7)	−0.0022 (7)
C83	0.0153 (7)	0.0236 (8)	0.0220 (9)	0.0001 (6)	−0.0005 (7)	0.0006 (7)
C93	0.0181 (8)	0.0213 (8)	0.0170 (9)	0.0050 (6)	0.0002 (7)	−0.0014 (7)
C103	0.0192 (9)	0.0478 (11)	0.0208 (10)	0.0064 (8)	−0.0010 (7)	0.0085 (9)
C113	0.0227 (9)	0.0312 (9)	0.0190 (9)	0.0013 (7)	−0.0038 (7)	0.0008 (7)
C123	0.0161 (8)	0.0217 (8)	0.0173 (9)	−0.0011 (6)	−0.0004 (7)	0.0032 (7)
C133	0.0205 (8)	0.0237 (8)	0.0234 (9)	0.0073 (6)	−0.0033 (7)	−0.0028 (7)
C143	0.0184 (8)	0.0189 (8)	0.0219 (9)	0.0014 (6)	0.0028 (7)	−0.0014 (7)
C153	0.0289 (10)	0.0283 (9)	0.0260 (10)	0.0086 (8)	−0.0039 (8)	−0.0097 (8)
Al4	0.0189 (2)	0.0153 (2)	0.0132 (3)	0.00033 (18)	−0.0013 (2)	−0.00142 (19)
O14	0.0217 (6)	0.0174 (5)	0.0182 (6)	−0.0009 (4)	−0.0042 (5)	−0.0013 (5)
O24	0.0216 (6)	0.0183 (6)	0.0192 (6)	0.0007 (5)	−0.0055 (5)	−0.0012 (5)
O34	0.0212 (6)	0.0236 (6)	0.0143 (6)	0.0002 (5)	0.0003 (5)	−0.0043 (5)
O44	0.0246 (6)	0.0188 (5)	0.0153 (6)	−0.0019 (5)	0.0001 (5)	−0.0040 (5)
O54	0.0225 (6)	0.0188 (5)	0.0172 (6)	0.0031 (5)	0.0022 (5)	0.0014 (5)
O64	0.0219 (6)	0.0213 (5)	0.0155 (6)	0.0007 (5)	−0.0003 (5)	0.0019 (5)
C14	0.0242 (9)	0.0226 (8)	0.0225 (9)	−0.0038 (7)	−0.0029 (8)	−0.0043 (7)
C24	0.0173 (8)	0.0193 (8)	0.0153 (8)	−0.0044 (6)	0.0043 (7)	−0.0027 (7)
C34	0.0258 (9)	0.0138 (7)	0.0232 (9)	−0.0024 (6)	−0.0022 (7)	−0.0014 (7)
C44	0.0159 (7)	0.0194 (7)	0.0169 (8)	0.0005 (6)	0.0041 (7)	0.0034 (7)
C54	0.0271 (9)	0.0217 (8)	0.0295 (10)	−0.0016 (7)	−0.0079 (8)	0.0082 (8)
C64	0.0278 (10)	0.0334 (10)	0.0220 (10)	−0.0009 (8)	0.0044 (8)	0.0000 (8)
C74	0.0222 (8)	0.0174 (8)	0.0203 (9)	0.0020 (6)	0.0002 (7)	0.0020 (7)
C84	0.0239 (9)	0.0271 (9)	0.0236 (9)	−0.0071 (7)	0.0008 (8)	−0.0024 (7)
C94	0.0253 (9)	0.0163 (7)	0.0196 (9)	−0.0008 (6)	−0.0046 (7)	−0.0001 (7)
C104	0.0367 (11)	0.0283 (9)	0.0239 (10)	−0.0073 (8)	−0.0056 (8)	−0.0067 (8)
C114	0.0374 (11)	0.0293 (10)	0.0308 (11)	0.0127 (8)	0.0013 (9)	0.0068 (8)
C124	0.0282 (9)	0.0199 (8)	0.0171 (9)	0.0056 (7)	−0.0055 (7)	−0.0041 (7)
C134	0.0220 (8)	0.0278 (9)	0.0221 (9)	0.0051 (7)	0.0008 (7)	−0.0007 (7)
C144	0.0200 (8)	0.0219 (8)	0.0144 (8)	−0.0036 (6)	−0.0038 (7)	−0.0063 (7)
C154	0.0241 (9)	0.0330 (10)	0.0171 (9)	−0.0030 (7)	0.0001 (7)	−0.0018 (7)

Geometric parameters (Å, º) top

Al1—O21	1.8790 (12)	Al3—O63	1.8773 (12)
Al1—O51	1.8806 (13)	Al3—O13	1.8794 (12)
Al1—O41	1.8811 (12)	Al3—O33	1.8812 (12)
Al1—O31	1.8819 (13)	Al3—O43	1.8816 (13)
Al1—O61	1.8853 (13)	Al3—O53	1.8874 (13)
Al1—O11	1.8947 (12)	Al3—O23	1.8887 (12)
O11—C21	1.273 (2)	O13—C23	1.271 (2)
O21—C41	1.278 (2)	O23—C43	1.2764 (19)
O31—C71	1.278 (2)	O33—C73	1.283 (2)
O41—C91	1.279 (2)	O43—C93	1.270 (2)
O51—C121	1.277 (2)	O53—C123	1.2737 (19)
O61—C141	1.270 (2)	O63—C143	1.2806 (19)
C11—C21	1.508 (2)	C13—C23	1.504 (2)
C11—H11A	0.9800	C13—H13A	0.9800
C11—H11B	0.9800	C13—H13B	0.9800
C11—H11C	0.9800	C13—H13C	0.9800
C21—C31	1.388 (3)	C23—C33	1.389 (3)
C31—C41	1.394 (2)	C33—C43	1.388 (3)
C31—H31	0.9500	C33—H33	0.9500
C41—C51	1.500 (2)	C43—C53	1.506 (3)
C51—H51A	0.9800	C53—H53A	0.9800
C51—H51B	0.9800	C53—H53B	0.9800
C51—H51C	0.9800	C53—H53C	0.9800
C61—C71	1.497 (2)	C63—C73	1.504 (2)
C61—H61A	0.9800	C63—H63A	0.9800
C61—H61B	0.9800	C63—H63B	0.9800
C61—H61C	0.9800	C63—H63C	0.9800
C71—C81	1.394 (2)	C73—C83	1.386 (2)
C81—C91	1.391 (2)	C83—C93	1.399 (2)
C81—H81	0.9500	C83—H83	0.9500
C91—C101	1.498 (2)	C93—C103	1.501 (2)
C101—H10A	0.9800	C103—H10G	0.9800
C101—H10B	0.9800	C103—H10H	0.9800
C101—H10C	0.9800	C103—H10I	0.9800
C111—C121	1.509 (2)	C113—C123	1.501 (2)
C111—H11D	0.9800	C113—H11J	0.9800
C111—H11E	0.9800	C113—H11K	0.9800
C111—H11F	0.9800	C113—H11L	0.9800
C121—C131	1.383 (3)	C123—C133	1.397 (2)
C131—C141	1.398 (3)	C133—C143	1.386 (2)
C131—H131	0.9500	C133—H133	0.9500
C141—C151	1.502 (2)	C143—C153	1.502 (2)
C151—H15A	0.9800	C153—H15G	0.9800
C151—H15B	0.9800	C153—H15H	0.9800
C151—H15C	0.9800	C153—H15I	0.9800
Al2—O32	1.8728 (13)	Al4—O54	1.8736 (12)
Al2—O62	1.8805 (12)	Al4—O44	1.8744 (12)
Al2—O52	1.8842 (13)	Al4—O24	1.8863 (12)
Al2—O22	1.8888 (12)	Al4—O34	1.8877 (13)
Al2—O42	1.8896 (13)	Al4—O14	1.8878 (12)
Al2—O12	1.8901 (12)	Al4—O64	1.8909 (13)
O12—C22	1.275 (2)	O14—C24	1.2704 (19)
O22—C42	1.276 (2)	O24—C44	1.2759 (19)
O32—C72	1.280 (2)	O34—C74	1.272 (2)
O42—C92	1.2700 (19)	O44—C94	1.281 (2)
O52—C122	1.274 (2)	O54—C124	1.277 (2)
O62—C142	1.277 (2)	O64—C144	1.269 (2)
C12—C22	1.505 (2)	C14—C24	1.504 (2)
C12—H12A	0.9800	C14—H14A	0.9800
C12—H12B	0.9800	C14—H14B	0.9800
C12—H12C	0.9800	C14—H14C	0.9800
C22—C32	1.393 (2)	C24—C34	1.394 (2)
C32—C42	1.387 (2)	C34—C44	1.388 (2)
C32—H32	0.9500	C34—H34	0.9500
C42—C52	1.506 (2)	C44—C54	1.499 (2)
C52—H52A	0.9800	C54—H54A	0.9800
C52—H52B	0.9800	C54—H54B	0.9800
C52—H52C	0.9800	C54—H54C	0.9800
C62—C72	1.503 (2)	C64—C74	1.500 (2)
C62—H62A	0.9800	C64—H64A	0.9800
C62—H62B	0.9800	C64—H64B	0.9800
C62—H62C	0.9800	C64—H64C	0.9800
C72—C82	1.382 (3)	C74—C84	1.395 (2)
C82—C92	1.403 (2)	C84—C94	1.382 (3)
C82—H82	0.9500	C84—H84	0.9500
C92—C102	1.499 (2)	C94—C104	1.502 (2)
C102—H10D	0.9800	C104—H10J	0.9800
C102—H10E	0.9800	C104—H10K	0.9800
C102—H10F	0.9800	C104—H10L	0.9800
C112—C122	1.495 (3)	C114—C124	1.505 (2)
C112—H11G	0.9800	C114—H11M	0.9800
C112—H11H	0.9800	C114—H11N	0.9800
C112—H11I	0.9800	C114—H11O	0.9800
C122—C132	1.395 (3)	C124—C134	1.385 (2)
C132—C142	1.390 (3)	C134—C144	1.403 (2)
C132—H132	0.9500	C134—H134	0.9500
C142—C152	1.503 (3)	C144—C154	1.503 (2)
C152—H15D	0.9800	C154—H15J	0.9800
C152—H15E	0.9800	C154—H15K	0.9800
C152—H15F	0.9800	C154—H15L	0.9800

O21—Al1—O51	176.78 (6)	O63—Al3—O13	179.18 (6)
O21—Al1—O41	90.40 (5)	O63—Al3—O33	91.11 (5)
O51—Al1—O41	92.19 (6)	O13—Al3—O33	88.22 (5)
O21—Al1—O31	90.03 (6)	O63—Al3—O43	89.16 (5)
O51—Al1—O31	87.98 (6)	O13—Al3—O43	91.33 (6)
O41—Al1—O31	91.76 (5)	O33—Al3—O43	91.56 (5)
O21—Al1—O61	90.51 (6)	O63—Al3—O53	91.39 (5)
O51—Al1—O61	91.51 (5)	O13—Al3—O53	88.13 (6)
O41—Al1—O61	87.59 (6)	O33—Al3—O53	89.58 (5)
O31—Al1—O61	179.17 (6)	O43—Al3—O53	178.73 (6)
O21—Al1—O11	90.19 (5)	O63—Al3—O23	89.22 (5)
O51—Al1—O11	87.25 (6)	O13—Al3—O23	91.45 (5)
O41—Al1—O11	178.91 (6)	O33—Al3—O23	179.32 (6)
O31—Al1—O11	89.16 (5)	O43—Al3—O23	87.86 (5)
O61—Al1—O11	91.48 (5)	O53—Al3—O23	91.00 (5)
C21—O11—Al1	128.20 (11)	C23—O13—Al3	128.62 (12)
C41—O21—Al1	127.93 (12)	C43—O23—Al3	128.33 (12)
C71—O31—Al1	128.64 (11)	C73—O33—Al3	127.02 (11)
C91—O41—Al1	128.36 (11)	C93—O43—Al3	128.02 (11)
C121—O51—Al1	128.17 (12)	C123—O53—Al3	128.86 (11)
C141—O61—Al1	128.72 (12)	C143—O63—Al3	128.81 (11)
C21—C11—H11A	109.5	C23—C13—H13A	109.5
C21—C11—H11B	109.5	C23—C13—H13B	109.5
H11A—C11—H11B	109.5	H13A—C13—H13B	109.5
C21—C11—H11C	109.5	C23—C13—H13C	109.5
H11A—C11—H11C	109.5	H13A—C13—H13C	109.5
H11B—C11—H11C	109.5	H13B—C13—H13C	109.5
O11—C21—C31	123.97 (16)	O13—C23—C33	124.34 (16)
O11—C21—C11	115.81 (16)	O13—C23—C13	115.27 (16)
C31—C21—C11	120.20 (16)	C33—C23—C13	120.39 (16)
C21—C31—C41	122.32 (16)	C43—C33—C23	123.13 (16)
C21—C31—H31	118.8	C43—C33—H33	118.4
C41—C31—H31	118.8	C23—C33—H33	118.4
O21—C41—C31	124.22 (16)	O23—C43—C33	124.02 (16)
O21—C41—C51	115.60 (15)	O23—C43—C53	115.96 (16)
C31—C41—C51	120.18 (16)	C33—C43—C53	120.02 (16)
C41—C51—H51A	109.5	C43—C53—H53A	109.5
C41—C51—H51B	109.5	C43—C53—H53B	109.5
H51A—C51—H51B	109.5	H53A—C53—H53B	109.5
C41—C51—H51C	109.5	C43—C53—H53C	109.5
H51A—C51—H51C	109.5	H53A—C53—H53C	109.5
H51B—C51—H51C	109.5	H53B—C53—H53C	109.5
C71—C61—H61A	109.5	C73—C63—H63A	109.5
C71—C61—H61B	109.5	C73—C63—H63B	109.5
H61A—C61—H61B	109.5	H63A—C63—H63B	109.5
C71—C61—H61C	109.5	C73—C63—H63C	109.5
H61A—C61—H61C	109.5	H63A—C63—H63C	109.5
H61B—C61—H61C	109.5	H63B—C63—H63C	109.5
O31—C71—C81	123.70 (16)	O33—C73—C83	124.33 (16)
O31—C71—C61	115.78 (15)	O33—C73—C63	115.64 (15)
C81—C71—C61	120.51 (15)	C83—C73—C63	120.00 (15)
C91—C81—C71	123.43 (15)	C73—C83—C93	123.01 (15)
C91—C81—H81	118.3	C73—C83—H83	118.5
C71—C81—H81	118.3	C93—C83—H83	118.5
O41—C91—C81	124.06 (15)	O43—C93—C83	123.78 (15)
O41—C91—C101	115.70 (15)	O43—C93—C103	116.39 (15)
C81—C91—C101	120.24 (16)	C83—C93—C103	119.82 (15)
C91—C101—H10A	109.5	C93—C103—H10G	109.5
C91—C101—H10B	109.5	C93—C103—H10H	109.5
H10A—C101—H10B	109.5	H10G—C103—H10H	109.5
C91—C101—H10C	109.5	C93—C103—H10I	109.5
H10A—C101—H10C	109.5	H10G—C103—H10I	109.5
H10B—C101—H10C	109.5	H10H—C103—H10I	109.5
C121—C111—H11D	109.5	C123—C113—H11J	109.5
C121—C111—H11E	109.5	C123—C113—H11K	109.5
H11D—C111—H11E	109.5	H11J—C113—H11K	109.5
C121—C111—H11F	109.5	C123—C113—H11L	109.5
H11D—C111—H11F	109.5	H11J—C113—H11L	109.5
H11E—C111—H11F	109.5	H11K—C113—H11L	109.5
O51—C121—C131	124.33 (16)	O53—C123—C133	123.60 (15)
O51—C121—C111	114.68 (16)	O53—C123—C113	116.40 (15)
C131—C121—C111	120.98 (16)	C133—C123—C113	119.99 (15)
C121—C131—C141	123.18 (16)	C143—C133—C123	123.40 (15)
C121—C131—H131	118.4	C143—C133—H133	118.3
C141—C131—H131	118.4	C123—C133—H133	118.3
O61—C141—C131	123.74 (16)	O63—C143—C133	123.91 (15)
O61—C141—C151	116.69 (16)	O63—C143—C153	115.51 (15)
C131—C141—C151	119.57 (15)	C133—C143—C153	120.58 (15)
C141—C151—H15A	109.5	C143—C153—H15G	109.5
C141—C151—H15B	109.5	C143—C153—H15H	109.5
H15A—C151—H15B	109.5	H15G—C153—H15H	109.5
C141—C151—H15C	109.5	C143—C153—H15I	109.5
H15A—C151—H15C	109.5	H15G—C153—H15I	109.5
H15B—C151—H15C	109.5	H15H—C153—H15I	109.5
O32—Al2—O62	91.49 (5)	O54—Al4—O44	91.11 (5)
O32—Al2—O52	88.24 (6)	O54—Al4—O24	179.41 (6)
O62—Al2—O52	91.59 (6)	O44—Al4—O24	88.49 (5)
O32—Al2—O22	178.04 (6)	O54—Al4—O34	88.77 (5)
O62—Al2—O22	87.38 (5)	O44—Al4—O34	91.80 (5)
O52—Al2—O22	90.20 (5)	O24—Al4—O34	91.67 (6)
O32—Al2—O42	91.72 (5)	O54—Al4—O14	89.28 (5)
O62—Al2—O42	88.40 (5)	O44—Al4—O14	179.29 (6)
O52—Al2—O42	179.95 (8)	O24—Al4—O14	91.11 (5)
O22—Al2—O42	89.84 (5)	O34—Al4—O14	88.80 (6)
O32—Al2—O12	90.34 (6)	O54—Al4—O64	91.27 (5)
O62—Al2—O12	177.58 (6)	O44—Al4—O64	89.80 (6)
O52—Al2—O12	90.05 (6)	O24—Al4—O64	88.29 (6)
O22—Al2—O12	90.84 (5)	O34—Al4—O64	178.40 (6)
O42—Al2—O12	89.95 (6)	O14—Al4—O64	89.61 (5)
C22—O12—Al2	128.33 (11)	C24—O14—Al4	128.72 (11)
C42—O22—Al2	128.88 (11)	C44—O24—Al4	128.86 (11)
C72—O32—Al2	128.30 (11)	C74—O34—Al4	128.26 (12)
C92—O42—Al2	128.65 (11)	C94—O44—Al4	128.19 (11)
C122—O52—Al2	128.03 (13)	C124—O54—Al4	128.48 (11)
C142—O62—Al2	127.41 (12)	C144—O64—Al4	128.61 (11)
C22—C12—H12A	109.5	C24—C14—H14A	109.5
C22—C12—H12B	109.5	C24—C14—H14B	109.5
H12A—C12—H12B	109.5	H14A—C14—H14B	109.5
C22—C12—H12C	109.5	C24—C14—H14C	109.5
H12A—C12—H12C	109.5	H14A—C14—H14C	109.5
H12B—C12—H12C	109.5	H14B—C14—H14C	109.5
O12—C22—C32	124.52 (16)	O14—C24—C34	124.29 (15)
O12—C22—C12	116.09 (16)	O14—C24—C14	115.72 (15)
C32—C22—C12	119.39 (15)	C34—C24—C14	119.98 (14)
C42—C32—C22	122.61 (16)	C44—C34—C24	122.92 (15)
C42—C32—H32	118.7	C44—C34—H34	118.5
C22—C32—H32	118.7	C24—C34—H34	118.5
O22—C42—C32	124.13 (16)	O24—C44—C34	124.02 (15)
O22—C42—C52	115.30 (15)	O24—C44—C54	116.10 (15)
C32—C42—C52	120.55 (15)	C34—C44—C54	119.88 (14)
C42—C52—H52A	109.5	C44—C54—H54A	109.5
C42—C52—H52B	109.5	C44—C54—H54B	109.5
H52A—C52—H52B	109.5	H54A—C54—H54B	109.5
C42—C52—H52C	109.5	C44—C54—H54C	109.5
H52A—C52—H52C	109.5	H54A—C54—H54C	109.5
H52B—C52—H52C	109.5	H54B—C54—H54C	109.5
C72—C62—H62A	109.5	C74—C64—H64A	109.5
C72—C62—H62B	109.5	C74—C64—H64B	109.5
H62A—C62—H62B	109.5	H64A—C64—H64B	109.5
C72—C62—H62C	109.5	C74—C64—H64C	109.5
H62A—C62—H62C	109.5	H64A—C64—H64C	109.5
H62B—C62—H62C	109.5	H64B—C64—H64C	109.5
O32—C72—C82	124.10 (16)	O34—C74—C84	123.91 (16)
O32—C72—C62	115.26 (16)	O34—C74—C64	116.80 (16)
C82—C72—C62	120.64 (15)	C84—C74—C64	119.28 (15)
C72—C82—C92	123.70 (15)	C94—C84—C74	123.38 (16)
C72—C82—H82	118.2	C94—C84—H84	118.3
C92—C82—H82	118.1	C74—C84—H84	118.3
O42—C92—C82	123.19 (16)	O44—C94—C84	124.22 (15)
O42—C92—C102	117.00 (15)	O44—C94—C104	115.42 (16)
C82—C92—C102	119.81 (15)	C84—C94—C104	120.35 (16)
C92—C102—H10D	109.5	C94—C104—H10J	109.5
C92—C102—H10E	109.5	C94—C104—H10K	109.5
H10D—C102—H10E	109.5	H10J—C104—H10K	109.5
C92—C102—H10F	109.5	C94—C104—H10L	109.5
H10D—C102—H10F	109.5	H10J—C104—H10L	109.5
H10E—C102—H10F	109.5	H10K—C104—H10L	109.5
C122—C112—H11G	109.5	C124—C114—H11M	109.5
C122—C112—H11H	109.5	C124—C114—H11N	109.5
H11G—C112—H11H	109.5	H11M—C114—H11N	109.5
C122—C112—H11I	109.5	C124—C114—H11O	109.5
H11G—C112—H11I	109.5	H11M—C114—H11O	109.5
H11H—C112—H11I	109.5	H11N—C114—H11O	109.5
O52—C122—C132	123.65 (17)	O54—C124—C134	124.38 (16)
O52—C122—C112	115.92 (19)	O54—C124—C114	114.52 (16)
C132—C122—C112	120.39 (18)	C134—C124—C114	121.10 (16)
C142—C132—C122	123.28 (17)	C124—C134—C144	122.96 (16)
C142—C132—H132	118.4	C124—C134—H134	118.5
C122—C132—H132	118.4	C144—C134—H134	118.5
O62—C142—C132	124.21 (17)	O64—C144—C134	123.53 (16)
O62—C142—C152	115.09 (16)	O64—C144—C154	116.39 (15)
C132—C142—C152	120.70 (16)	C134—C144—C154	120.07 (16)
C142—C152—H15D	109.5	C144—C154—H15J	109.5
C142—C152—H15E	109.5	C144—C154—H15K	109.5
H15D—C152—H15E	109.5	H15J—C154—H15K	109.5
C142—C152—H15F	109.5	C144—C154—H15L	109.5
H15D—C152—H15F	109.5	H15J—C154—H15L	109.5
H15E—C152—H15F	109.5	H15K—C154—H15L	109.5

O21—Al1—O11—C21	17.31 (14)	O33—Al3—O13—C23	−178.38 (14)
O51—Al1—O11—C21	−160.74 (14)	O43—Al3—O13—C23	−86.86 (15)
O31—Al1—O11—C21	−72.72 (14)	O53—Al3—O13—C23	91.99 (15)
O61—Al1—O11—C21	107.82 (14)	O23—Al3—O13—C23	1.03 (15)
O41—Al1—O21—C41	162.60 (14)	O63—Al3—O23—C43	177.29 (14)
O31—Al1—O21—C41	70.83 (15)	O13—Al3—O23—C43	−3.18 (15)
O61—Al1—O21—C41	−109.80 (15)	O43—Al3—O23—C43	88.10 (15)
O11—Al1—O21—C41	−18.32 (15)	O53—Al3—O23—C43	−91.34 (14)
O21—Al1—O31—C71	88.92 (14)	O63—Al3—O33—C73	−105.09 (14)
O51—Al1—O31—C71	−93.61 (15)	O13—Al3—O33—C73	75.39 (14)
O41—Al1—O31—C71	−1.49 (15)	O43—Al3—O33—C73	−15.89 (14)
O11—Al1—O31—C71	179.11 (14)	O53—Al3—O33—C73	163.54 (14)
O21—Al1—O41—C91	−88.09 (14)	O63—Al3—O43—C93	105.22 (14)
O51—Al1—O41—C91	90.00 (14)	O13—Al3—O43—C93	−74.12 (14)
O31—Al1—O41—C91	1.96 (14)	O33—Al3—O43—C93	14.13 (14)
O61—Al1—O41—C91	−178.58 (14)	O23—Al3—O43—C93	−165.52 (14)
O41—Al1—O51—C121	94.10 (15)	O63—Al3—O53—C123	1.73 (14)
O31—Al1—O51—C121	−174.21 (15)	O13—Al3—O53—C123	−178.94 (14)
O61—Al1—O51—C121	6.45 (15)	O33—Al3—O53—C123	92.83 (14)
O11—Al1—O51—C121	−84.96 (15)	O23—Al3—O53—C123	−87.52 (14)
O21—Al1—O61—C141	174.81 (14)	O33—Al3—O63—C143	−89.97 (14)
O51—Al1—O61—C141	−2.68 (15)	O43—Al3—O63—C143	178.49 (14)
O41—Al1—O61—C141	−94.81 (15)	O53—Al3—O63—C143	−0.37 (14)
O11—Al1—O61—C141	84.61 (14)	O23—Al3—O63—C143	90.62 (14)
Al1—O11—C21—C31	−9.6 (2)	Al3—O13—C23—C33	−0.1 (3)
Al1—O11—C21—C11	172.33 (11)	Al3—O13—C23—C13	179.05 (12)
O11—C21—C31—C41	−4.2 (3)	O13—C23—C33—C43	0.5 (3)
C11—C21—C31—C41	173.73 (16)	C13—C23—C33—C43	−178.59 (17)
Al1—O21—C41—C31	11.9 (3)	Al3—O23—C43—C33	4.4 (3)
Al1—O21—C41—C51	−168.64 (13)	Al3—O23—C43—C53	−175.25 (12)
C21—C31—C41—O21	3.1 (3)	C23—C33—C43—O23	−2.7 (3)
C21—C31—C41—C51	−176.34 (17)	C23—C33—C43—C53	176.92 (16)
Al1—O31—C71—C81	0.7 (2)	Al3—O33—C73—C83	10.9 (2)
Al1—O31—C71—C61	−179.91 (12)	Al3—O33—C73—C63	−170.83 (12)
O31—C71—C81—C91	0.3 (3)	O33—C73—C83—C93	2.1 (3)
C61—C71—C81—C91	−179.08 (16)	C63—C73—C83—C93	−176.16 (16)
Al1—O41—C91—C81	−1.7 (2)	Al3—O43—C93—C83	−7.1 (2)
Al1—O41—C91—C101	178.18 (12)	Al3—O43—C93—C103	173.90 (12)
C71—C81—C91—O41	0.2 (3)	C73—C83—C93—O43	−4.1 (3)
C71—C81—C91—C101	−179.62 (16)	C73—C83—C93—C103	174.90 (16)
Al1—O51—C121—C131	−7.2 (3)	Al3—O53—C123—C133	−1.6 (2)
Al1—O51—C121—C111	172.42 (13)	Al3—O53—C123—C113	179.55 (11)
O51—C121—C131—C141	2.4 (3)	O53—C123—C133—C143	−0.3 (3)
C111—C121—C131—C141	−177.26 (18)	C113—C123—C133—C143	178.50 (16)
Al1—O61—C141—C131	−0.5 (3)	Al3—O63—C143—C133	−1.1 (2)
Al1—O61—C141—C151	179.13 (11)	Al3—O63—C143—C153	179.29 (12)
C121—C131—C141—O61	1.6 (3)	C123—C133—C143—O63	1.7 (3)
C121—C131—C141—C151	−177.96 (17)	C123—C133—C143—C153	−178.72 (16)
O32—Al2—O12—C22	−172.97 (15)	O54—Al4—O14—C24	179.47 (14)
O52—Al2—O12—C22	98.79 (15)	O24—Al4—O14—C24	−0.09 (14)
O22—Al2—O12—C22	8.59 (15)	O34—Al4—O14—C24	−91.74 (14)
O42—Al2—O12—C22	−81.25 (15)	O64—Al4—O14—C24	88.19 (14)
O62—Al2—O22—C42	171.24 (14)	O44—Al4—O24—C44	−177.96 (14)
O52—Al2—O22—C42	−97.17 (14)	O34—Al4—O24—C44	90.28 (14)
O42—Al2—O22—C42	82.83 (14)	O14—Al4—O24—C44	1.45 (14)
O12—Al2—O22—C42	−7.12 (14)	O64—Al4—O24—C44	−88.12 (14)
O62—Al2—O32—C72	−82.63 (14)	O54—Al4—O34—C74	−94.06 (14)
O52—Al2—O32—C72	−174.18 (14)	O44—Al4—O34—C74	−2.99 (14)
O42—Al2—O32—C72	5.82 (14)	O24—Al4—O34—C74	85.55 (14)
O12—Al2—O32—C72	95.78 (14)	O14—Al4—O34—C74	176.63 (14)
O32—Al2—O42—C92	−6.10 (14)	O54—Al4—O44—C94	94.12 (13)
O62—Al2—O42—C92	85.34 (14)	O24—Al4—O44—C94	−86.32 (13)
O22—Al2—O42—C92	172.72 (13)	O34—Al4—O44—C94	5.31 (14)
O12—Al2—O42—C92	−96.44 (14)	O64—Al4—O44—C94	−174.61 (13)
O32—Al2—O52—C122	104.27 (15)	O44—Al4—O54—C124	97.69 (14)
O62—Al2—O52—C122	12.83 (15)	O34—Al4—O54—C124	−170.53 (14)
O22—Al2—O52—C122	−74.56 (15)	O14—Al4—O54—C124	−81.72 (14)
O12—Al2—O52—C122	−165.39 (15)	O64—Al4—O54—C124	7.87 (14)
O32—Al2—O62—C142	−102.72 (14)	O54—Al4—O64—C144	−9.62 (14)
O52—Al2—O62—C142	−14.45 (14)	O44—Al4—O64—C144	−100.73 (14)
O22—Al2—O62—C142	75.68 (14)	O24—Al4—O64—C144	170.78 (14)
O42—Al2—O62—C142	165.60 (14)	O14—Al4—O64—C144	79.65 (14)
Al2—O12—C22—C32	−5.5 (3)	Al4—O14—C24—C34	0.4 (2)
Al2—O12—C22—C12	174.68 (12)	Al4—O14—C24—C14	−178.80 (11)
O12—C22—C32—C42	−2.5 (3)	O14—C24—C34—C44	−1.8 (3)
C12—C22—C32—C42	177.33 (17)	C14—C24—C34—C44	177.31 (16)
Al2—O22—C42—C32	2.4 (2)	Al4—O24—C44—C34	−3.1 (2)
Al2—O22—C42—C52	−179.27 (11)	Al4—O24—C44—C54	176.06 (12)
C22—C32—C42—O22	4.1 (3)	C24—C34—C44—O24	3.3 (3)
C22—C32—C42—C52	−174.13 (16)	C24—C34—C44—C54	−175.92 (16)
Al2—O32—C72—C82	−3.8 (2)	Al4—O34—C74—C84	−0.4 (2)
Al2—O32—C72—C62	175.70 (12)	Al4—O34—C74—C64	178.62 (12)
O32—C72—C82—C92	−0.4 (3)	O34—C74—C84—C94	3.2 (3)
C62—C72—C82—C92	−179.88 (16)	C64—C74—C84—C94	−175.81 (16)
Al2—O42—C92—C82	4.3 (2)	Al4—O44—C94—C84	−4.3 (2)
Al2—O42—C92—C102	−174.80 (11)	Al4—O44—C94—C104	176.82 (11)
C72—C82—C92—O42	0.2 (3)	C74—C84—C94—O44	−0.7 (3)
C72—C82—C92—C102	179.20 (16)	C74—C84—C94—C104	178.06 (17)
Al2—O52—C122—C132	−7.3 (3)	Al4—O54—C124—C134	−3.9 (2)
Al2—O52—C122—C112	175.08 (12)	Al4—O54—C124—C114	176.36 (12)
O52—C122—C132—C142	−2.0 (3)	O54—C124—C134—C144	−2.0 (3)
C112—C122—C132—C142	175.55 (17)	C114—C124—C134—C144	177.74 (17)
Al2—O62—C142—C132	10.7 (2)	Al4—O64—C144—C134	7.3 (2)
Al2—O62—C142—C152	−169.44 (12)	Al4—O64—C144—C154	−173.82 (11)
C122—C132—C142—O62	0.2 (3)	C124—C134—C144—O64	0.2 (3)
C122—C132—C142—C152	−179.65 (17)	C124—C134—C144—C154	−178.62 (16)

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