Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003242/cv6641sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003242/cv6641Isup2.hkl |
CCDC reference: 601153
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: atomic coordinates of non-H atoms taken from isostructural Fe complex (Urs et al., 2000); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: PLATON (Spek, 2003).
[Al(C8H13O3)3] | F(000) = 1072 |
Mr = 498.53 | Dx = 1.190 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 7479 reflections |
a = 9.5660 (16) Å | θ = 1.0–25.0° |
b = 16.241 (3) Å | µ = 0.12 mm−1 |
c = 18.211 (3) Å | T = 153 K |
β = 100.464 (3)° | Block, colourless |
V = 2782.2 (8) Å3 | 0.30 × 0.20 × 0.20 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 4912 independent reflections |
Radiation source: fine-focus sealed tube | 3533 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
φ and ω scans | θmax = 25.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.936, Tmax = 0.977 | k = −19→17 |
22128 measured reflections | l = −21→21 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.158 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0797P)2 + 0.4155P] where P = (Fo2 + 2Fc2)/3 |
4912 reflections | (Δ/σ)max < 0.001 |
319 parameters | Δρmax = 0.57 e Å−3 |
0 restraints | Δρmin = −0.16 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Al | 0.82077 (7) | 0.24009 (4) | 0.36536 (4) | 0.0392 (2) | |
O1 | 0.87323 (18) | 0.16935 (11) | 0.28965 (10) | 0.0544 (5) | |
O2 | 0.63934 (19) | 0.25151 (11) | 0.30868 (10) | 0.0587 (5) | |
O3 | 0.85285 (19) | 0.09852 (13) | 0.18315 (11) | 0.0667 (6) | |
O4 | 0.88391 (19) | 0.33267 (11) | 0.31236 (9) | 0.0538 (5) | |
O5 | 0.7860 (2) | 0.31125 (13) | 0.44057 (10) | 0.0626 (5) | |
O6 | 0.9468 (2) | 0.46161 (11) | 0.29047 (10) | 0.0621 (5) | |
O7 | 0.77590 (19) | 0.15058 (11) | 0.42017 (10) | 0.0598 (5) | |
O8 | 1.02049 (19) | 0.23087 (12) | 0.41220 (10) | 0.0558 (5) | |
O9 | 1.2083 (2) | 0.19345 (13) | 0.49769 (10) | 0.0671 (6) | |
C1 | 0.5936 (3) | 0.23067 (16) | 0.24039 (15) | 0.0510 (6) | |
C2 | 0.6665 (3) | 0.18291 (18) | 0.19847 (16) | 0.0594 (7) | |
H2 | 0.6244 | 0.1709 | 0.1483 | 0.071* | |
C3 | 0.8016 (3) | 0.15108 (16) | 0.22727 (15) | 0.0500 (6) | |
C4 | 0.9969 (3) | 0.06251 (18) | 0.20254 (16) | 0.0596 (7) | |
C5 | 1.0025 (4) | 0.0059 (2) | 0.1374 (2) | 0.1000 (13) | |
H5A | 0.9363 | −0.0400 | 0.1383 | 0.150* | |
H5B | 1.0993 | −0.0156 | 0.1409 | 0.150* | |
H5C | 0.9757 | 0.0365 | 0.0906 | 0.150* | |
C6 | 1.0145 (4) | 0.0151 (2) | 0.2746 (2) | 0.0971 (12) | |
H6A | 1.0172 | 0.0535 | 0.3163 | 0.146* | |
H6B | 1.1034 | −0.0163 | 0.2814 | 0.146* | |
H6C | 0.9343 | −0.0228 | 0.2731 | 0.146* | |
C7 | 1.1055 (3) | 0.1299 (2) | 0.20468 (19) | 0.0728 (9) | |
H7A | 1.0829 | 0.1631 | 0.1592 | 0.109* | |
H7B | 1.2001 | 0.1055 | 0.2079 | 0.109* | |
H7C | 1.1043 | 0.1649 | 0.2484 | 0.109* | |
C8 | 0.4490 (3) | 0.2631 (2) | 0.20714 (18) | 0.0705 (9) | |
H8A | 0.3784 | 0.2401 | 0.2342 | 0.106* | |
H8B | 0.4254 | 0.2469 | 0.1545 | 0.106* | |
H8C | 0.4490 | 0.3232 | 0.2110 | 0.106* | |
C9 | 0.8213 (3) | 0.38752 (19) | 0.45175 (15) | 0.0562 (7) | |
C10 | 0.8777 (3) | 0.43496 (18) | 0.40316 (15) | 0.0614 (8) | |
H10 | 0.9021 | 0.4904 | 0.4165 | 0.074* | |
C11 | 0.9015 (3) | 0.40557 (17) | 0.33407 (14) | 0.0508 (6) | |
C12 | 0.9727 (3) | 0.44181 (17) | 0.21472 (15) | 0.0562 (7) | |
C13 | 1.0902 (3) | 0.3792 (2) | 0.21940 (19) | 0.0793 (10) | |
H13A | 1.1688 | 0.3946 | 0.2594 | 0.119* | |
H13B | 1.1241 | 0.3774 | 0.1718 | 0.119* | |
H13C | 1.0541 | 0.3248 | 0.2300 | 0.119* | |
C14 | 0.8354 (3) | 0.4148 (2) | 0.16634 (16) | 0.0759 (9) | |
H14A | 0.8056 | 0.3620 | 0.1845 | 0.114* | |
H14B | 0.8495 | 0.4086 | 0.1147 | 0.114* | |
H14C | 0.7618 | 0.4563 | 0.1684 | 0.114* | |
C15 | 1.0188 (4) | 0.5243 (2) | 0.18819 (19) | 0.0832 (10) | |
H15A | 0.9403 | 0.5637 | 0.1849 | 0.125* | |
H15B | 1.0448 | 0.5178 | 0.1389 | 0.125* | |
H15C | 1.1009 | 0.5447 | 0.2237 | 0.125* | |
C16 | 0.7926 (4) | 0.4220 (2) | 0.52390 (17) | 0.0830 (10) | |
H16A | 0.6912 | 0.4165 | 0.5256 | 0.125* | |
H16B | 0.8193 | 0.4803 | 0.5276 | 0.125* | |
H16C | 0.8485 | 0.3917 | 0.5657 | 0.125* | |
C17 | 0.8509 (3) | 0.11782 (17) | 0.47868 (15) | 0.0553 (7) | |
C18 | 0.9915 (3) | 0.13440 (19) | 0.50402 (16) | 0.0652 (8) | |
H18 | 1.0376 | 0.1077 | 0.5482 | 0.078* | |
C19 | 1.0711 (3) | 0.18868 (17) | 0.46834 (14) | 0.0527 (7) | |
C20 | 1.3092 (3) | 0.24621 (19) | 0.46718 (16) | 0.0612 (8) | |
C21 | 1.3149 (4) | 0.2226 (3) | 0.3883 (2) | 0.1046 (13) | |
H21A | 1.3272 | 0.1629 | 0.3852 | 0.157* | |
H21B | 1.3951 | 0.2506 | 0.3723 | 0.157* | |
H21C | 1.2262 | 0.2390 | 0.3557 | 0.157* | |
C22 | 1.2702 (4) | 0.3350 (2) | 0.4750 (2) | 0.0994 (12) | |
H22A | 1.1811 | 0.3471 | 0.4408 | 0.149* | |
H22B | 1.3459 | 0.3703 | 0.4629 | 0.149* | |
H22C | 1.2580 | 0.3456 | 0.5265 | 0.149* | |
C23 | 1.4486 (4) | 0.2272 (3) | 0.5181 (2) | 0.1043 (14) | |
H23A | 1.4410 | 0.2405 | 0.5697 | 0.156* | |
H23B | 1.5245 | 0.2602 | 0.5032 | 0.156* | |
H23C | 1.4706 | 0.1686 | 0.5144 | 0.156* | |
C24 | 0.7729 (3) | 0.0574 (2) | 0.51892 (18) | 0.0754 (9) | |
H24A | 0.7095 | 0.0872 | 0.5462 | 0.113* | |
H24B | 0.8415 | 0.0254 | 0.5542 | 0.113* | |
H24C | 0.7169 | 0.0202 | 0.4826 | 0.113* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al | 0.0390 (4) | 0.0440 (4) | 0.0350 (4) | 0.0010 (3) | 0.0078 (3) | 0.0015 (3) |
O1 | 0.0489 (11) | 0.0614 (12) | 0.0520 (11) | 0.0050 (9) | 0.0068 (9) | −0.0020 (9) |
O2 | 0.0509 (11) | 0.0697 (13) | 0.0571 (12) | 0.0084 (9) | 0.0138 (9) | 0.0001 (9) |
O3 | 0.0491 (11) | 0.0797 (14) | 0.0694 (12) | 0.0060 (10) | 0.0062 (9) | −0.0233 (11) |
O4 | 0.0621 (12) | 0.0518 (12) | 0.0498 (10) | −0.0026 (9) | 0.0159 (9) | 0.0011 (8) |
O5 | 0.0714 (13) | 0.0678 (14) | 0.0524 (11) | −0.0026 (10) | 0.0216 (10) | −0.0032 (10) |
O6 | 0.0767 (13) | 0.0524 (12) | 0.0597 (12) | −0.0052 (10) | 0.0192 (10) | 0.0002 (9) |
O7 | 0.0561 (12) | 0.0634 (12) | 0.0594 (12) | −0.0057 (9) | 0.0089 (9) | 0.0036 (10) |
O8 | 0.0506 (11) | 0.0664 (12) | 0.0495 (11) | −0.0037 (9) | 0.0071 (9) | 0.0048 (9) |
O9 | 0.0489 (12) | 0.0842 (15) | 0.0642 (12) | −0.0043 (10) | −0.0008 (10) | 0.0167 (11) |
C1 | 0.0431 (15) | 0.0544 (16) | 0.0547 (16) | −0.0021 (12) | 0.0067 (13) | 0.0070 (13) |
C2 | 0.0467 (16) | 0.073 (2) | 0.0566 (16) | 0.0043 (14) | 0.0036 (13) | −0.0075 (14) |
C3 | 0.0466 (15) | 0.0516 (16) | 0.0522 (16) | −0.0028 (12) | 0.0097 (13) | −0.0035 (13) |
C4 | 0.0477 (16) | 0.0630 (19) | 0.0693 (18) | 0.0054 (14) | 0.0135 (14) | −0.0087 (15) |
C5 | 0.069 (2) | 0.112 (3) | 0.121 (3) | 0.009 (2) | 0.022 (2) | −0.054 (3) |
C6 | 0.104 (3) | 0.080 (2) | 0.119 (3) | 0.032 (2) | 0.053 (2) | 0.036 (2) |
C7 | 0.0574 (19) | 0.078 (2) | 0.084 (2) | −0.0028 (16) | 0.0155 (16) | −0.0009 (17) |
C8 | 0.0547 (18) | 0.078 (2) | 0.077 (2) | 0.0090 (15) | 0.0084 (15) | 0.0047 (17) |
C9 | 0.0555 (17) | 0.0618 (19) | 0.0509 (16) | 0.0077 (14) | 0.0083 (13) | −0.0051 (14) |
C10 | 0.075 (2) | 0.0534 (17) | 0.0571 (17) | 0.0004 (15) | 0.0159 (15) | −0.0065 (14) |
C11 | 0.0459 (15) | 0.0494 (17) | 0.0556 (16) | 0.0027 (12) | 0.0056 (12) | 0.0050 (13) |
C12 | 0.0573 (17) | 0.0536 (17) | 0.0600 (17) | −0.0005 (13) | 0.0167 (14) | 0.0086 (13) |
C13 | 0.070 (2) | 0.087 (2) | 0.087 (2) | 0.0159 (18) | 0.0326 (18) | 0.0169 (19) |
C14 | 0.071 (2) | 0.098 (3) | 0.0582 (18) | −0.0085 (18) | 0.0105 (16) | 0.0088 (17) |
C15 | 0.097 (3) | 0.070 (2) | 0.088 (2) | −0.0102 (19) | 0.032 (2) | 0.0176 (18) |
C16 | 0.104 (3) | 0.084 (2) | 0.065 (2) | 0.004 (2) | 0.0286 (19) | −0.0147 (18) |
C17 | 0.0625 (18) | 0.0537 (17) | 0.0521 (16) | 0.0034 (14) | 0.0166 (14) | 0.0034 (13) |
C18 | 0.0571 (18) | 0.077 (2) | 0.0593 (17) | −0.0017 (16) | 0.0051 (14) | 0.0198 (15) |
C19 | 0.0518 (17) | 0.0601 (18) | 0.0453 (15) | 0.0032 (14) | 0.0063 (13) | −0.0010 (13) |
C20 | 0.0494 (17) | 0.077 (2) | 0.0557 (16) | −0.0069 (14) | 0.0057 (13) | 0.0016 (14) |
C21 | 0.074 (2) | 0.169 (4) | 0.077 (2) | −0.017 (3) | 0.0296 (19) | −0.029 (3) |
C22 | 0.090 (3) | 0.077 (3) | 0.129 (3) | −0.012 (2) | 0.014 (2) | −0.007 (2) |
C23 | 0.056 (2) | 0.141 (4) | 0.107 (3) | −0.016 (2) | −0.010 (2) | 0.035 (3) |
C24 | 0.075 (2) | 0.079 (2) | 0.076 (2) | −0.0040 (17) | 0.0234 (17) | 0.0165 (17) |
Al—O7 | 1.8572 (19) | C9—C16 | 1.498 (4) |
Al—O2 | 1.860 (2) | C10—C11 | 1.402 (4) |
Al—O5 | 1.8675 (19) | C10—H10 | 0.9500 |
Al—O1 | 1.9299 (19) | C12—C13 | 1.507 (4) |
Al—O4 | 1.9414 (18) | C12—C14 | 1.508 (4) |
Al—O8 | 1.951 (2) | C12—C15 | 1.517 (4) |
O1—C3 | 1.251 (3) | C13—H13A | 0.9800 |
O2—C1 | 1.286 (3) | C13—H13B | 0.9800 |
O3—C3 | 1.326 (3) | C13—H13C | 0.9800 |
O3—C4 | 1.479 (3) | C14—H14A | 0.9800 |
O4—C11 | 1.250 (3) | C14—H14B | 0.9800 |
O5—C9 | 1.290 (3) | C14—H14C | 0.9800 |
O6—C11 | 1.331 (3) | C15—H15A | 0.9800 |
O6—C12 | 1.480 (3) | C15—H15B | 0.9800 |
O7—C17 | 1.287 (3) | C15—H15C | 0.9800 |
O8—C19 | 1.253 (3) | C16—H16A | 0.9800 |
O9—C19 | 1.327 (3) | C16—H16B | 0.9800 |
O9—C20 | 1.473 (3) | C16—H16C | 0.9800 |
C1—C2 | 1.365 (4) | C17—C18 | 1.367 (4) |
C1—C8 | 1.501 (4) | C17—C24 | 1.502 (4) |
C2—C3 | 1.402 (4) | C18—C19 | 1.400 (4) |
C2—H2 | 0.9500 | C18—H18 | 0.9500 |
C4—C7 | 1.505 (4) | C20—C21 | 1.497 (4) |
C4—C6 | 1.505 (4) | C20—C22 | 1.504 (5) |
C4—C5 | 1.510 (4) | C20—C23 | 1.511 (4) |
C5—H5A | 0.9800 | C21—H21A | 0.9800 |
C5—H5B | 0.9800 | C21—H21B | 0.9800 |
C5—H5C | 0.9800 | C21—H21C | 0.9800 |
C6—H6A | 0.9800 | C22—H22A | 0.9800 |
C6—H6B | 0.9800 | C22—H22B | 0.9800 |
C6—H6C | 0.9800 | C22—H22C | 0.9800 |
C7—H7A | 0.9800 | C23—H23A | 0.9800 |
C7—H7B | 0.9800 | C23—H23B | 0.9800 |
C7—H7C | 0.9800 | C23—H23C | 0.9800 |
C8—H8A | 0.9800 | C24—H24A | 0.9800 |
C8—H8B | 0.9800 | C24—H24B | 0.9800 |
C8—H8C | 0.9800 | C24—H24C | 0.9800 |
C9—C10 | 1.357 (4) | ||
O7—Al—O2 | 95.33 (9) | O6—C11—C10 | 115.2 (2) |
O7—Al—O5 | 90.05 (9) | O6—C12—C13 | 110.1 (2) |
O2—Al—O5 | 94.17 (9) | O6—C12—C14 | 109.4 (2) |
O7—Al—O1 | 91.92 (8) | C13—C12—C14 | 113.5 (3) |
O2—Al—O1 | 90.02 (8) | O6—C12—C15 | 102.3 (2) |
O5—Al—O1 | 175.18 (9) | C13—C12—C15 | 110.9 (2) |
O7—Al—O4 | 175.23 (9) | C14—C12—C15 | 110.1 (3) |
O2—Al—O4 | 89.43 (8) | C12—C13—H13A | 109.5 |
O5—Al—O4 | 89.90 (8) | C12—C13—H13B | 109.5 |
O1—Al—O4 | 87.77 (8) | H13A—C13—H13B | 109.5 |
O7—Al—O8 | 90.49 (8) | C12—C13—H13C | 109.5 |
O2—Al—O8 | 172.20 (8) | H13A—C13—H13C | 109.5 |
O5—Al—O8 | 91.00 (8) | H13B—C13—H13C | 109.5 |
O1—Al—O8 | 84.58 (8) | C12—C14—H14A | 109.5 |
O4—Al—O8 | 84.75 (8) | C12—C14—H14B | 109.5 |
C3—O1—Al | 128.26 (17) | H14A—C14—H14B | 109.5 |
C1—O2—Al | 128.98 (17) | C12—C14—H14C | 109.5 |
C3—O3—C4 | 122.7 (2) | H14A—C14—H14C | 109.5 |
C11—O4—Al | 127.78 (17) | H14B—C14—H14C | 109.5 |
C9—O5—Al | 129.32 (17) | C12—C15—H15A | 109.5 |
C11—O6—C12 | 122.3 (2) | C12—C15—H15B | 109.5 |
C17—O7—Al | 128.32 (18) | H15A—C15—H15B | 109.5 |
C19—O8—Al | 126.96 (18) | C12—C15—H15C | 109.5 |
C19—O9—C20 | 123.4 (2) | H15A—C15—H15C | 109.5 |
O2—C1—C2 | 124.9 (2) | H15B—C15—H15C | 109.5 |
O2—C1—C8 | 115.1 (2) | C9—C16—H16A | 109.5 |
C2—C1—C8 | 120.0 (3) | C9—C16—H16B | 109.5 |
C1—C2—C3 | 122.0 (3) | H16A—C16—H16B | 109.5 |
C1—C2—H2 | 119.0 | C9—C16—H16C | 109.5 |
C3—C2—H2 | 119.0 | H16A—C16—H16C | 109.5 |
O1—C3—O3 | 120.1 (2) | H16B—C16—H16C | 109.5 |
O1—C3—C2 | 124.6 (2) | O7—C17—C18 | 124.4 (3) |
O3—C3—C2 | 115.3 (2) | O7—C17—C24 | 115.0 (3) |
O3—C4—C7 | 109.1 (2) | C18—C17—C24 | 120.6 (3) |
O3—C4—C6 | 111.2 (2) | C17—C18—C19 | 123.5 (3) |
C7—C4—C6 | 112.5 (3) | C17—C18—H18 | 118.2 |
O3—C4—C5 | 102.6 (2) | C19—C18—H18 | 118.2 |
C7—C4—C5 | 109.9 (3) | O8—C19—O9 | 120.3 (2) |
C6—C4—C5 | 111.1 (3) | O8—C19—C18 | 124.1 (3) |
C4—C5—H5A | 109.5 | O9—C19—C18 | 115.6 (2) |
C4—C5—H5B | 109.5 | O9—C20—C21 | 110.7 (3) |
H5A—C5—H5B | 109.5 | O9—C20—C22 | 109.4 (3) |
C4—C5—H5C | 109.5 | C21—C20—C22 | 112.9 (3) |
H5A—C5—H5C | 109.5 | O9—C20—C23 | 102.4 (2) |
H5B—C5—H5C | 109.5 | C21—C20—C23 | 110.8 (3) |
C4—C6—H6A | 109.5 | C22—C20—C23 | 110.2 (3) |
C4—C6—H6B | 109.5 | C20—C21—H21A | 109.5 |
H6A—C6—H6B | 109.5 | C20—C21—H21B | 109.5 |
C4—C6—H6C | 109.5 | H21A—C21—H21B | 109.5 |
H6A—C6—H6C | 109.5 | C20—C21—H21C | 109.5 |
H6B—C6—H6C | 109.5 | H21A—C21—H21C | 109.5 |
C4—C7—H7A | 109.5 | H21B—C21—H21C | 109.5 |
C4—C7—H7B | 109.5 | C20—C22—H22A | 109.5 |
H7A—C7—H7B | 109.5 | C20—C22—H22B | 109.5 |
C4—C7—H7C | 109.5 | H22A—C22—H22B | 109.5 |
H7A—C7—H7C | 109.5 | C20—C22—H22C | 109.5 |
H7B—C7—H7C | 109.5 | H22A—C22—H22C | 109.5 |
C1—C8—H8A | 109.5 | H22B—C22—H22C | 109.5 |
C1—C8—H8B | 109.5 | C20—C23—H23A | 109.5 |
H8A—C8—H8B | 109.5 | C20—C23—H23B | 109.5 |
C1—C8—H8C | 109.5 | H23A—C23—H23B | 109.5 |
H8A—C8—H8C | 109.5 | C20—C23—H23C | 109.5 |
H8B—C8—H8C | 109.5 | H23A—C23—H23C | 109.5 |
O5—C9—C10 | 124.4 (2) | H23B—C23—H23C | 109.5 |
O5—C9—C16 | 114.4 (3) | C17—C24—H24A | 109.5 |
C10—C9—C16 | 121.2 (3) | C17—C24—H24B | 109.5 |
C9—C10—C11 | 122.7 (3) | H24A—C24—H24B | 109.5 |
C9—C10—H10 | 118.6 | C17—C24—H24C | 109.5 |
C11—C10—H10 | 118.6 | H24A—C24—H24C | 109.5 |
O4—C11—O6 | 119.9 (2) | H24B—C24—H24C | 109.5 |
O4—C11—C10 | 124.9 (2) | ||
O7—Al—O1—C3 | 100.3 (2) | C1—C2—C3—O1 | −7.4 (4) |
O2—Al—O1—C3 | 4.9 (2) | C1—C2—C3—O3 | 172.9 (3) |
O4—Al—O1—C3 | −84.5 (2) | C3—O3—C4—C7 | −65.3 (3) |
O8—Al—O1—C3 | −169.4 (2) | C3—O3—C4—C6 | 59.3 (3) |
O7—Al—O2—C1 | −103.8 (2) | C3—O3—C4—C5 | 178.1 (3) |
O5—Al—O2—C1 | 165.8 (2) | Al—O5—C9—C10 | 8.9 (4) |
O1—Al—O2—C1 | −11.8 (2) | Al—O5—C9—C16 | −172.1 (2) |
O4—Al—O2—C1 | 75.9 (2) | O5—C9—C10—C11 | 1.1 (5) |
O2—Al—O4—C11 | 100.6 (2) | C16—C9—C10—C11 | −177.8 (3) |
O5—Al—O4—C11 | 6.4 (2) | Al—O4—C11—O6 | 179.46 (16) |
O1—Al—O4—C11 | −169.3 (2) | Al—O4—C11—C10 | −0.2 (4) |
O8—Al—O4—C11 | −84.6 (2) | C12—O6—C11—O4 | 2.4 (4) |
O7—Al—O5—C9 | 164.5 (2) | C12—O6—C11—C10 | −177.9 (2) |
O2—Al—O5—C9 | −100.2 (2) | C9—C10—C11—O4 | −5.5 (4) |
O4—Al—O5—C9 | −10.8 (2) | C9—C10—C11—O6 | 174.9 (3) |
O8—Al—O5—C9 | 74.0 (2) | C11—O6—C12—C13 | −63.2 (3) |
O2—Al—O7—C17 | −169.0 (2) | C11—O6—C12—C14 | 62.2 (3) |
O5—Al—O7—C17 | −74.8 (2) | C11—O6—C12—C15 | 178.9 (2) |
O1—Al—O7—C17 | 100.8 (2) | Al—O7—C17—C18 | −12.5 (4) |
O8—Al—O7—C17 | 16.2 (2) | Al—O7—C17—C24 | 167.99 (19) |
O7—Al—O8—C19 | −12.8 (2) | O7—C17—C18—C19 | −0.8 (5) |
O5—Al—O8—C19 | 77.2 (2) | C24—C17—C18—C19 | 178.6 (3) |
O1—Al—O8—C19 | −104.7 (2) | Al—O8—C19—O9 | −174.60 (17) |
O4—Al—O8—C19 | 167.0 (2) | Al—O8—C19—C18 | 5.6 (4) |
Al—O2—C1—C2 | 11.2 (4) | C20—O9—C19—O8 | −0.7 (4) |
Al—O2—C1—C8 | −168.78 (18) | C20—O9—C19—C18 | 179.1 (3) |
O2—C1—C2—C3 | 0.3 (4) | C17—C18—C19—O8 | 4.1 (5) |
C8—C1—C2—C3 | −179.8 (3) | C17—C18—C19—O9 | −175.7 (3) |
Al—O1—C3—O3 | −177.36 (17) | C19—O9—C20—C21 | −60.0 (4) |
Al—O1—C3—C2 | 3.0 (4) | C19—O9—C20—C22 | 65.0 (4) |
C4—O3—C3—O1 | −3.2 (4) | C19—O9—C20—C23 | −178.2 (3) |
C4—O3—C3—C2 | 176.5 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C6—H6A···O1 | 0.98 | 2.33 | 2.883 (4) | 115 |
C7—H7C···O1 | 0.98 | 2.46 | 2.999 (3) | 114 |
C13—H13C···O4 | 0.98 | 2.41 | 2.923 (3) | 112 |
C14—H14A···O4 | 0.98 | 2.36 | 2.936 (4) | 117 |
C21—H21C···O8 | 0.98 | 2.38 | 2.930 (4) | 115 |
C22—H22A···O8 | 0.98 | 2.43 | 2.980 (4) | 115 |