Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603162X/sj2101sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680603162X/sj2101Isup2.hkl |
CCDC reference: 621492
Data collection: COLLECT (Nonius, 2000); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Al(C18H13O)(C10H8NO)2] | F(000) = 1232 |
Mr = 588.61 | Dx = 1.298 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 13891 reflections |
a = 15.4526 (3) Å | θ = 1.0–25.7° |
b = 13.0266 (4) Å | µ = 0.11 mm−1 |
c = 15.7570 (3) Å | T = 295 K |
β = 108.205 (2)° | Cube, green |
V = 3013.04 (12) Å3 | 0.32 × 0.30 × 0.20 mm |
Z = 4 |
Nonius KappaCCD diffractometer | 5684 independent reflections |
Radiation source: fine-focus sealed tube | 4167 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
Detector resolution: 9 pixels mm-1 | θmax = 25.7°, θmin = 3.8° |
φ and ω scans | h = −18→18 |
Absorption correction: multi-scan from symmetry-related measurements; (SORTAV; Blessing, 1995) | k = −14→15 |
Tmin = 0.695, Tmax = 0.760 | l = −18→19 |
22312 measured reflections |
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)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.119 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0622P)2 + 0.3029P] where P = (Fo2 + 2Fc2)/3 |
5684 reflections | (Δ/σ)max < 0.001 |
399 parameters | Δρmax = 0.23 e Å−3 |
0 restraints | Δρmin = −0.24 e Å−3 |
Experimental. 1H NMR (500 MHz, tetrachloroethane-d2): (2.77 (s, 6H), 6.45 (m, 2H), 6.53 (m, 4H), 6.71 (dd, J = 7.7, 1 Hz, 2H), 6.89 (t, J = 7.4 Hz, 1H), 7.04 (m, 4H), 7.11 (d, J = 7.4 Hz, 2H), 7.12 (dd, J = 8.1, 1 Hz, 2H), 7.32 (dd, J = 7.7, 8.1 Hz, 2H), 7.41 (d, J = 8.4 Hz, 2H), 8.19 (d, J = 8.4 Hz, 2H)). |
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 | ||
Al1 | 0.29070 (3) | 0.43137 (4) | 0.09391 (3) | 0.03792 (14) | |
O1 | 0.35999 (8) | 0.39102 (9) | 0.20235 (7) | 0.0465 (3) | |
O2 | 0.18705 (7) | 0.36774 (9) | 0.03309 (7) | 0.0454 (3) | |
O3 | 0.33021 (8) | 0.53101 (8) | 0.04249 (7) | 0.0435 (3) | |
N1 | 0.22421 (9) | 0.51827 (10) | 0.16355 (8) | 0.0393 (3) | |
N2 | 0.35047 (9) | 0.32152 (11) | 0.03549 (8) | 0.0419 (3) | |
C1 | 0.26982 (10) | 0.50567 (12) | 0.25300 (10) | 0.0390 (4) | |
C2 | 0.34376 (11) | 0.43619 (13) | 0.27246 (11) | 0.0421 (4) | |
C3 | 0.39300 (13) | 0.42007 (15) | 0.36047 (11) | 0.0545 (5) | |
H3 | 0.4418 | 0.3745 | 0.3751 | 0.065* | |
C4 | 0.36998 (14) | 0.47205 (17) | 0.42827 (12) | 0.0596 (5) | |
H4 | 0.4047 | 0.4607 | 0.4874 | 0.072* | |
C5 | 0.29900 (14) | 0.53817 (16) | 0.41066 (12) | 0.0567 (5) | |
H5 | 0.2850 | 0.5711 | 0.4571 | 0.068* | |
C6 | 0.24651 (12) | 0.55663 (13) | 0.32127 (11) | 0.0464 (4) | |
C7 | 0.17157 (14) | 0.62346 (16) | 0.29332 (13) | 0.0602 (5) | |
H7 | 0.1529 | 0.6596 | 0.3354 | 0.072* | |
C8 | 0.12649 (14) | 0.63531 (16) | 0.20492 (13) | 0.0614 (5) | |
H8 | 0.0770 | 0.6797 | 0.1872 | 0.074* | |
C9 | 0.15313 (12) | 0.58178 (14) | 0.13947 (11) | 0.0468 (4) | |
C10 | 0.10220 (13) | 0.59643 (18) | 0.04263 (12) | 0.0587 (5) | |
H10A | 0.1193 | 0.6608 | 0.0228 | 0.088* | |
H10B | 0.0379 | 0.5964 | 0.0342 | 0.088* | |
H10C | 0.1167 | 0.5415 | 0.0087 | 0.088* | |
C11 | 0.28231 (12) | 0.26496 (13) | −0.02132 (10) | 0.0435 (4) | |
C12 | 0.19356 (12) | 0.29237 (13) | −0.02184 (10) | 0.0432 (4) | |
C13 | 0.12115 (13) | 0.23962 (15) | −0.07778 (12) | 0.0557 (5) | |
H13 | 0.0621 | 0.2553 | −0.0787 | 0.067* | |
C14 | 0.13597 (17) | 0.16198 (17) | −0.13366 (13) | 0.0668 (6) | |
H14 | 0.0860 | 0.1278 | −0.1718 | 0.080* | |
C15 | 0.22103 (17) | 0.13517 (16) | −0.13382 (13) | 0.0663 (6) | |
H15 | 0.2287 | 0.0836 | −0.1716 | 0.080* | |
C16 | 0.29733 (14) | 0.18606 (15) | −0.07629 (12) | 0.0549 (5) | |
C17 | 0.38942 (17) | 0.16677 (18) | −0.06793 (15) | 0.0725 (6) | |
H17 | 0.4040 | 0.1151 | −0.1018 | 0.087* | |
C18 | 0.45690 (16) | 0.22280 (18) | −0.01106 (15) | 0.0708 (6) | |
H18 | 0.5173 | 0.2088 | −0.0061 | 0.085* | |
C19 | 0.43655 (12) | 0.30216 (15) | 0.04080 (12) | 0.0531 (5) | |
C20 | 0.51038 (13) | 0.36586 (18) | 0.10129 (16) | 0.0713 (6) | |
H20A | 0.5180 | 0.4273 | 0.0708 | 0.107* | |
H20B | 0.5663 | 0.3276 | 0.1184 | 0.107* | |
H20C | 0.4944 | 0.3837 | 0.1536 | 0.107* | |
C21 | 0.30781 (11) | 0.62731 (13) | 0.01380 (11) | 0.0411 (4) | |
C22 | 0.33615 (11) | 0.71148 (13) | 0.07169 (11) | 0.0440 (4) | |
C23 | 0.31183 (13) | 0.81042 (14) | 0.03884 (13) | 0.0544 (5) | |
H23 | 0.3305 | 0.8662 | 0.0770 | 0.065* | |
C24 | 0.26088 (15) | 0.82720 (16) | −0.04868 (14) | 0.0637 (5) | |
H24 | 0.2462 | 0.8937 | −0.0697 | 0.076* | |
C25 | 0.23196 (13) | 0.74476 (16) | −0.10478 (13) | 0.0577 (5) | |
H25 | 0.1969 | 0.7564 | −0.1637 | 0.069* | |
C26 | 0.25370 (12) | 0.64444 (14) | −0.07582 (11) | 0.0468 (4) | |
C27 | 0.38990 (12) | 0.69954 (13) | 0.16759 (11) | 0.0451 (4) | |
C28 | 0.36518 (13) | 0.75362 (16) | 0.23262 (13) | 0.0582 (5) | |
H28 | 0.3138 | 0.7953 | 0.2156 | 0.070* | |
C29 | 0.41530 (16) | 0.7467 (2) | 0.32189 (14) | 0.0720 (6) | |
H29 | 0.3977 | 0.7836 | 0.3643 | 0.086* | |
C30 | 0.49078 (18) | 0.68558 (19) | 0.34777 (15) | 0.0770 (7) | |
H30 | 0.5248 | 0.6811 | 0.4078 | 0.092* | |
C31 | 0.51657 (15) | 0.63069 (17) | 0.28519 (15) | 0.0712 (6) | |
H31 | 0.5677 | 0.5886 | 0.3031 | 0.085* | |
C32 | 0.46677 (12) | 0.63773 (15) | 0.19569 (13) | 0.0557 (5) | |
H32 | 0.4850 | 0.6006 | 0.1538 | 0.067* | |
C33 | 0.21670 (14) | 0.55866 (15) | −0.13867 (11) | 0.0539 (5) | |
C34 | 0.12471 (16) | 0.5594 (2) | −0.18951 (13) | 0.0743 (6) | |
H34 | 0.0869 | 0.6118 | −0.1821 | 0.089* | |
C35 | 0.0896 (2) | 0.4816 (3) | −0.25143 (15) | 0.0990 (10) | |
H35 | 0.0282 | 0.4816 | −0.2846 | 0.119* | |
C36 | 0.1455 (3) | 0.4047 (3) | −0.26357 (17) | 0.1051 (11) | |
H36 | 0.1221 | 0.3535 | −0.3056 | 0.126* | |
C37 | 0.2357 (2) | 0.4035 (2) | −0.21373 (15) | 0.0877 (8) | |
H37 | 0.2732 | 0.3512 | −0.2219 | 0.105* | |
C38 | 0.27092 (17) | 0.47869 (16) | −0.15194 (12) | 0.0636 (5) | |
H38 | 0.3322 | 0.4764 | −0.1182 | 0.076* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0401 (3) | 0.0343 (3) | 0.0410 (3) | 0.0024 (2) | 0.0152 (2) | 0.0000 (2) |
O1 | 0.0498 (7) | 0.0449 (7) | 0.0466 (6) | 0.0130 (5) | 0.0178 (5) | 0.0048 (5) |
O2 | 0.0429 (6) | 0.0426 (7) | 0.0524 (7) | 0.0000 (5) | 0.0171 (5) | −0.0073 (5) |
O3 | 0.0503 (7) | 0.0348 (6) | 0.0487 (6) | 0.0027 (5) | 0.0203 (5) | 0.0035 (5) |
N1 | 0.0402 (7) | 0.0362 (8) | 0.0428 (7) | 0.0022 (6) | 0.0150 (5) | 0.0007 (6) |
N2 | 0.0460 (8) | 0.0376 (8) | 0.0464 (8) | 0.0030 (6) | 0.0209 (6) | 0.0024 (6) |
C1 | 0.0436 (9) | 0.0337 (9) | 0.0407 (8) | −0.0041 (7) | 0.0146 (7) | 0.0001 (7) |
C2 | 0.0453 (9) | 0.0390 (9) | 0.0434 (9) | −0.0007 (7) | 0.0161 (7) | 0.0023 (7) |
C3 | 0.0562 (11) | 0.0545 (12) | 0.0493 (10) | 0.0068 (9) | 0.0115 (8) | 0.0095 (8) |
C4 | 0.0720 (13) | 0.0615 (13) | 0.0404 (9) | −0.0049 (10) | 0.0104 (8) | 0.0035 (9) |
C5 | 0.0751 (13) | 0.0536 (12) | 0.0443 (10) | −0.0065 (10) | 0.0230 (9) | −0.0057 (8) |
C6 | 0.0572 (10) | 0.0388 (9) | 0.0471 (9) | −0.0037 (8) | 0.0220 (8) | −0.0045 (7) |
C7 | 0.0732 (13) | 0.0573 (13) | 0.0573 (11) | 0.0132 (10) | 0.0305 (10) | −0.0059 (9) |
C8 | 0.0610 (12) | 0.0624 (13) | 0.0647 (12) | 0.0251 (10) | 0.0251 (9) | 0.0008 (10) |
C9 | 0.0450 (10) | 0.0455 (10) | 0.0515 (10) | 0.0067 (8) | 0.0174 (7) | 0.0022 (8) |
C10 | 0.0493 (11) | 0.0699 (14) | 0.0559 (11) | 0.0160 (9) | 0.0148 (8) | 0.0063 (10) |
C11 | 0.0566 (10) | 0.0364 (9) | 0.0417 (9) | −0.0006 (8) | 0.0214 (7) | 0.0006 (7) |
C12 | 0.0538 (10) | 0.0358 (9) | 0.0411 (9) | −0.0023 (8) | 0.0164 (7) | 0.0002 (7) |
C13 | 0.0570 (11) | 0.0516 (11) | 0.0542 (10) | −0.0041 (9) | 0.0111 (8) | −0.0044 (9) |
C14 | 0.0830 (16) | 0.0572 (13) | 0.0519 (11) | −0.0132 (11) | 0.0091 (10) | −0.0109 (9) |
C15 | 0.1012 (18) | 0.0501 (12) | 0.0506 (11) | −0.0066 (12) | 0.0282 (11) | −0.0140 (9) |
C16 | 0.0781 (14) | 0.0450 (11) | 0.0506 (10) | 0.0021 (9) | 0.0329 (9) | −0.0034 (8) |
C17 | 0.0934 (17) | 0.0596 (13) | 0.0833 (15) | 0.0104 (12) | 0.0549 (13) | −0.0135 (12) |
C18 | 0.0666 (13) | 0.0680 (15) | 0.0939 (16) | 0.0099 (11) | 0.0483 (12) | −0.0088 (12) |
C19 | 0.0528 (11) | 0.0488 (11) | 0.0665 (11) | 0.0048 (9) | 0.0313 (9) | 0.0032 (9) |
C20 | 0.0463 (11) | 0.0753 (15) | 0.0961 (16) | 0.0001 (11) | 0.0276 (11) | −0.0080 (12) |
C21 | 0.0416 (9) | 0.0389 (9) | 0.0484 (9) | 0.0027 (7) | 0.0222 (7) | 0.0043 (7) |
C22 | 0.0434 (9) | 0.0388 (10) | 0.0541 (10) | 0.0022 (7) | 0.0214 (7) | 0.0020 (8) |
C23 | 0.0620 (12) | 0.0383 (10) | 0.0644 (12) | 0.0046 (9) | 0.0221 (9) | −0.0006 (8) |
C24 | 0.0785 (14) | 0.0436 (11) | 0.0692 (13) | 0.0148 (10) | 0.0233 (10) | 0.0141 (10) |
C25 | 0.0645 (12) | 0.0560 (12) | 0.0533 (11) | 0.0098 (10) | 0.0195 (9) | 0.0121 (9) |
C26 | 0.0517 (10) | 0.0464 (10) | 0.0472 (9) | 0.0021 (8) | 0.0227 (8) | 0.0060 (8) |
C27 | 0.0445 (9) | 0.0380 (9) | 0.0537 (10) | −0.0049 (7) | 0.0169 (7) | 0.0002 (8) |
C28 | 0.0571 (12) | 0.0582 (12) | 0.0627 (12) | −0.0033 (9) | 0.0234 (9) | −0.0087 (9) |
C29 | 0.0821 (16) | 0.0777 (16) | 0.0576 (12) | −0.0149 (13) | 0.0242 (11) | −0.0111 (11) |
C30 | 0.0921 (17) | 0.0695 (16) | 0.0562 (12) | −0.0192 (13) | 0.0040 (11) | 0.0007 (11) |
C31 | 0.0617 (13) | 0.0533 (13) | 0.0819 (15) | −0.0035 (10) | −0.0018 (11) | 0.0038 (11) |
C32 | 0.0510 (11) | 0.0458 (11) | 0.0661 (12) | −0.0015 (9) | 0.0122 (9) | −0.0026 (9) |
C33 | 0.0679 (12) | 0.0567 (12) | 0.0406 (9) | −0.0088 (10) | 0.0219 (8) | 0.0044 (8) |
C34 | 0.0786 (15) | 0.0931 (18) | 0.0499 (11) | −0.0163 (13) | 0.0181 (10) | 0.0035 (11) |
C35 | 0.105 (2) | 0.131 (3) | 0.0514 (13) | −0.052 (2) | 0.0106 (13) | 0.0011 (16) |
C36 | 0.178 (4) | 0.084 (2) | 0.0555 (15) | −0.059 (2) | 0.0396 (19) | −0.0129 (14) |
C37 | 0.155 (3) | 0.0621 (15) | 0.0532 (13) | −0.0171 (16) | 0.0429 (15) | −0.0061 (12) |
C38 | 0.0978 (16) | 0.0525 (12) | 0.0474 (10) | −0.0069 (11) | 0.0329 (10) | 0.0003 (9) |
Al1—O3 | 1.7387 (12) | C17—H17 | 0.9300 |
Al1—O1 | 1.7886 (12) | C18—C19 | 1.413 (3) |
Al1—O2 | 1.7921 (12) | C18—H18 | 0.9300 |
Al1—N1 | 2.0605 (13) | C19—C20 | 1.490 (3) |
Al1—N2 | 2.0686 (14) | C20—H20A | 0.9600 |
O1—C2 | 1.3427 (19) | C20—H20B | 0.9600 |
O2—C12 | 1.3333 (19) | C20—H20C | 0.9600 |
O3—C21 | 1.3418 (19) | C21—C22 | 1.406 (2) |
N1—C9 | 1.332 (2) | C21—C26 | 1.416 (2) |
N1—C1 | 1.3746 (19) | C22—C23 | 1.396 (2) |
N2—C19 | 1.331 (2) | C22—C27 | 1.488 (2) |
N2—C11 | 1.365 (2) | C23—C24 | 1.375 (3) |
C1—C6 | 1.403 (2) | C23—H23 | 0.9300 |
C1—C2 | 1.414 (2) | C24—C25 | 1.374 (3) |
C2—C3 | 1.374 (2) | C24—H24 | 0.9300 |
C3—C4 | 1.401 (3) | C25—C26 | 1.390 (3) |
C3—H3 | 0.9300 | C25—H25 | 0.9300 |
C4—C5 | 1.353 (3) | C26—C33 | 1.484 (3) |
C4—H4 | 0.9300 | C27—C32 | 1.388 (3) |
C5—C6 | 1.409 (2) | C27—C28 | 1.392 (3) |
C5—H5 | 0.9300 | C28—C29 | 1.381 (3) |
C6—C7 | 1.405 (3) | C28—H28 | 0.9300 |
C7—C8 | 1.358 (3) | C29—C30 | 1.365 (3) |
C7—H7 | 0.9300 | C29—H29 | 0.9300 |
C8—C9 | 1.409 (2) | C30—C31 | 1.374 (3) |
C8—H8 | 0.9300 | C30—H30 | 0.9300 |
C9—C10 | 1.495 (2) | C31—C32 | 1.382 (3) |
C10—H10A | 0.9600 | C31—H31 | 0.9300 |
C10—H10B | 0.9600 | C32—H32 | 0.9300 |
C10—H10C | 0.9600 | C33—C38 | 1.393 (3) |
C11—C16 | 1.409 (2) | C33—C34 | 1.397 (3) |
C11—C12 | 1.415 (2) | C34—C35 | 1.394 (4) |
C12—C13 | 1.373 (2) | C34—H34 | 0.9300 |
C13—C14 | 1.406 (3) | C35—C36 | 1.375 (4) |
C13—H13 | 0.9300 | C35—H35 | 0.9300 |
C14—C15 | 1.361 (3) | C36—C37 | 1.368 (4) |
C14—H14 | 0.9300 | C36—H36 | 0.9300 |
C15—C16 | 1.408 (3) | C37—C38 | 1.369 (3) |
C15—H15 | 0.9300 | C37—H37 | 0.9300 |
C16—C17 | 1.410 (3) | C38—H38 | 0.9300 |
C17—C18 | 1.356 (3) | ||
O3—Al1—O1 | 118.16 (6) | C18—C17—C16 | 120.73 (18) |
O3—Al1—O2 | 118.77 (6) | C18—C17—H17 | 119.6 |
O1—Al1—O2 | 122.91 (6) | C16—C17—H17 | 119.6 |
O3—Al1—N1 | 98.29 (5) | C17—C18—C19 | 120.79 (19) |
O1—Al1—N1 | 84.38 (5) | C17—C18—H18 | 119.6 |
O2—Al1—N1 | 91.60 (5) | C19—C18—H18 | 119.6 |
O3—Al1—N2 | 92.20 (5) | N2—C19—C18 | 120.08 (18) |
O1—Al1—N2 | 90.26 (5) | N2—C19—C20 | 119.03 (16) |
O2—Al1—N2 | 83.73 (5) | C18—C19—C20 | 120.88 (18) |
N1—Al1—N2 | 169.50 (6) | C19—C20—H20A | 109.5 |
C2—O1—Al1 | 116.57 (10) | C19—C20—H20B | 109.5 |
C12—O2—Al1 | 116.85 (10) | H20A—C20—H20B | 109.5 |
C21—O3—Al1 | 139.80 (10) | C19—C20—H20C | 109.5 |
C9—N1—C1 | 118.64 (13) | H20A—C20—H20C | 109.5 |
C9—N1—Al1 | 133.90 (11) | H20B—C20—H20C | 109.5 |
C1—N1—Al1 | 107.41 (10) | O3—C21—C22 | 121.02 (14) |
C19—N2—C11 | 119.35 (14) | O3—C21—C26 | 119.54 (15) |
C19—N2—Al1 | 132.82 (12) | C22—C21—C26 | 119.43 (15) |
C11—N2—Al1 | 107.75 (10) | C23—C22—C21 | 119.10 (16) |
N1—C1—C6 | 123.86 (15) | C23—C22—C27 | 118.25 (16) |
N1—C1—C2 | 114.81 (14) | C21—C22—C27 | 122.65 (15) |
C6—C1—C2 | 121.33 (15) | C24—C23—C22 | 121.47 (18) |
O1—C2—C3 | 125.22 (16) | C24—C23—H23 | 119.3 |
O1—C2—C1 | 116.61 (14) | C22—C23—H23 | 119.3 |
C3—C2—C1 | 118.16 (15) | C25—C24—C23 | 119.35 (18) |
C2—C3—C4 | 120.22 (18) | C25—C24—H24 | 120.3 |
C2—C3—H3 | 119.9 | C23—C24—H24 | 120.3 |
C4—C3—H3 | 119.9 | C24—C25—C26 | 121.79 (17) |
C5—C4—C3 | 122.25 (17) | C24—C25—H25 | 119.1 |
C5—C4—H4 | 118.9 | C26—C25—H25 | 119.1 |
C3—C4—H4 | 118.9 | C25—C26—C21 | 118.83 (16) |
C4—C5—C6 | 119.35 (17) | C25—C26—C33 | 119.04 (16) |
C4—C5—H5 | 120.3 | C21—C26—C33 | 122.09 (16) |
C6—C5—H5 | 120.3 | C32—C27—C28 | 117.59 (17) |
C1—C6—C7 | 115.89 (16) | C32—C27—C22 | 122.36 (16) |
C1—C6—C5 | 118.68 (17) | C28—C27—C22 | 120.03 (16) |
C7—C6—C5 | 125.43 (16) | C29—C28—C27 | 121.4 (2) |
C8—C7—C6 | 120.03 (17) | C29—C28—H28 | 119.3 |
C8—C7—H7 | 120.0 | C27—C28—H28 | 119.3 |
C6—C7—H7 | 120.0 | C30—C29—C28 | 119.8 (2) |
C7—C8—C9 | 121.41 (17) | C30—C29—H29 | 120.1 |
C7—C8—H8 | 119.3 | C28—C29—H29 | 120.1 |
C9—C8—H8 | 119.3 | C29—C30—C31 | 120.1 (2) |
N1—C9—C8 | 120.16 (16) | C29—C30—H30 | 119.9 |
N1—C9—C10 | 119.63 (15) | C31—C30—H30 | 119.9 |
C8—C9—C10 | 120.21 (16) | C30—C31—C32 | 120.2 (2) |
C9—C10—H10A | 109.5 | C30—C31—H31 | 119.9 |
C9—C10—H10B | 109.5 | C32—C31—H31 | 119.9 |
H10A—C10—H10B | 109.5 | C31—C32—C27 | 120.80 (19) |
C9—C10—H10C | 109.5 | C31—C32—H32 | 119.6 |
H10A—C10—H10C | 109.5 | C27—C32—H32 | 119.6 |
H10B—C10—H10C | 109.5 | C38—C33—C34 | 118.1 (2) |
N2—C11—C16 | 123.72 (16) | C38—C33—C26 | 122.61 (18) |
N2—C11—C12 | 114.54 (14) | C34—C33—C26 | 119.23 (19) |
C16—C11—C12 | 121.74 (16) | C35—C34—C33 | 120.0 (3) |
O2—C12—C13 | 125.01 (16) | C35—C34—H34 | 120.0 |
O2—C12—C11 | 116.85 (14) | C33—C34—H34 | 120.0 |
C13—C12—C11 | 118.14 (16) | C36—C35—C34 | 120.2 (3) |
C12—C13—C14 | 120.17 (19) | C36—C35—H35 | 119.9 |
C12—C13—H13 | 119.9 | C34—C35—H35 | 119.9 |
C14—C13—H13 | 119.9 | C37—C36—C35 | 120.0 (3) |
C15—C14—C13 | 122.15 (19) | C37—C36—H36 | 120.0 |
C15—C14—H14 | 118.9 | C35—C36—H36 | 120.0 |
C13—C14—H14 | 118.9 | C36—C37—C38 | 120.5 (3) |
C14—C15—C16 | 119.54 (18) | C36—C37—H37 | 119.7 |
C14—C15—H15 | 120.2 | C38—C37—H37 | 119.7 |
C16—C15—H15 | 120.2 | C37—C38—C33 | 121.2 (2) |
C15—C16—C11 | 118.25 (18) | C37—C38—H38 | 119.4 |
C15—C16—C17 | 126.43 (18) | C33—C38—H38 | 119.4 |
C11—C16—C17 | 115.32 (18) | ||
O3—Al1—O1—C2 | 92.06 (12) | N2—C11—C12—O2 | −0.9 (2) |
O2—Al1—O1—C2 | −92.61 (12) | C16—C11—C12—O2 | 179.67 (15) |
N1—Al1—O1—C2 | −4.35 (12) | N2—C11—C12—C13 | 179.49 (15) |
N2—Al1—O1—C2 | −175.31 (12) | C16—C11—C12—C13 | 0.1 (2) |
O3—Al1—O2—C12 | 84.22 (12) | O2—C12—C13—C14 | 179.37 (16) |
O1—Al1—O2—C12 | −91.09 (12) | C11—C12—C13—C14 | −1.1 (3) |
N1—Al1—O2—C12 | −175.42 (11) | C12—C13—C14—C15 | 1.0 (3) |
N2—Al1—O2—C12 | −4.85 (11) | C13—C14—C15—C16 | 0.2 (3) |
O1—Al1—O3—C21 | −116.12 (16) | C14—C15—C16—C11 | −1.1 (3) |
O2—Al1—O3—C21 | 68.34 (17) | C14—C15—C16—C17 | 179.4 (2) |
N1—Al1—O3—C21 | −28.09 (17) | N2—C11—C16—C15 | −178.31 (16) |
N2—Al1—O3—C21 | 152.40 (16) | C12—C11—C16—C15 | 1.0 (3) |
O3—Al1—N1—C9 | 63.51 (17) | N2—C11—C16—C17 | 1.2 (3) |
O1—Al1—N1—C9 | −178.78 (17) | C12—C11—C16—C17 | −179.46 (17) |
O2—Al1—N1—C9 | −55.87 (16) | C15—C16—C17—C18 | 178.7 (2) |
N2—Al1—N1—C9 | −119.2 (3) | C11—C16—C17—C18 | −0.8 (3) |
O3—Al1—N1—C1 | −113.84 (10) | C16—C17—C18—C19 | −0.3 (3) |
O1—Al1—N1—C1 | 3.87 (10) | C11—N2—C19—C18 | −0.9 (3) |
O2—Al1—N1—C1 | 126.78 (10) | Al1—N2—C19—C18 | −177.13 (14) |
N2—Al1—N1—C1 | 63.5 (3) | C11—N2—C19—C20 | 178.53 (17) |
O3—Al1—N2—C19 | 61.92 (16) | Al1—N2—C19—C20 | 2.3 (3) |
O1—Al1—N2—C19 | −56.28 (16) | C17—C18—C19—N2 | 1.3 (3) |
O2—Al1—N2—C19 | −179.38 (16) | C17—C18—C19—C20 | −178.2 (2) |
N1—Al1—N2—C19 | −115.4 (3) | Al1—O3—C21—C22 | 86.9 (2) |
O3—Al1—N2—C11 | −114.64 (11) | Al1—O3—C21—C26 | −92.22 (19) |
O1—Al1—N2—C11 | 127.16 (11) | O3—C21—C22—C23 | 179.55 (15) |
O2—Al1—N2—C11 | 4.06 (10) | C26—C21—C22—C23 | −1.4 (2) |
N1—Al1—N2—C11 | 68.0 (3) | O3—C21—C22—C27 | −1.6 (2) |
C9—N1—C1—C6 | −0.6 (2) | C26—C21—C22—C27 | 177.48 (15) |
Al1—N1—C1—C6 | 177.27 (13) | C21—C22—C23—C24 | 0.0 (3) |
C9—N1—C1—C2 | 179.43 (15) | C27—C22—C23—C24 | −178.88 (17) |
Al1—N1—C1—C2 | −2.75 (16) | C22—C23—C24—C25 | 1.1 (3) |
Al1—O1—C2—C3 | −175.98 (14) | C23—C24—C25—C26 | −0.8 (3) |
Al1—O1—C2—C1 | 4.02 (19) | C24—C25—C26—C21 | −0.6 (3) |
N1—C1—C2—O1 | −0.4 (2) | C24—C25—C26—C33 | 177.19 (18) |
C6—C1—C2—O1 | 179.60 (15) | O3—C21—C26—C25 | −179.27 (15) |
N1—C1—C2—C3 | 179.61 (15) | C22—C21—C26—C25 | 1.6 (2) |
C6—C1—C2—C3 | −0.4 (2) | O3—C21—C26—C33 | 3.1 (2) |
O1—C2—C3—C4 | 179.70 (17) | C22—C21—C26—C33 | −176.06 (16) |
C1—C2—C3—C4 | −0.3 (3) | C23—C22—C27—C32 | −132.73 (19) |
C2—C3—C4—C5 | 0.8 (3) | C21—C22—C27—C32 | 48.4 (2) |
C3—C4—C5—C6 | −0.6 (3) | C23—C22—C27—C28 | 45.4 (2) |
N1—C1—C6—C7 | 0.2 (3) | C21—C22—C27—C28 | −133.42 (18) |
C2—C1—C6—C7 | −179.83 (16) | C32—C27—C28—C29 | 0.3 (3) |
N1—C1—C6—C5 | −179.39 (15) | C22—C27—C28—C29 | −177.93 (18) |
C2—C1—C6—C5 | 0.6 (2) | C27—C28—C29—C30 | −0.2 (3) |
C4—C5—C6—C1 | −0.1 (3) | C28—C29—C30—C31 | −0.3 (4) |
C4—C5—C6—C7 | −179.63 (19) | C29—C30—C31—C32 | 0.6 (3) |
C1—C6—C7—C8 | 0.1 (3) | C30—C31—C32—C27 | −0.4 (3) |
C5—C6—C7—C8 | 179.66 (19) | C28—C27—C32—C31 | 0.0 (3) |
C6—C7—C8—C9 | 0.0 (3) | C22—C27—C32—C31 | 178.17 (17) |
C1—N1—C9—C8 | 0.6 (3) | C25—C26—C33—C38 | 131.40 (19) |
Al1—N1—C9—C8 | −176.47 (14) | C21—C26—C33—C38 | −50.9 (2) |
C1—N1—C9—C10 | −179.76 (16) | C25—C26—C33—C34 | −46.0 (2) |
Al1—N1—C9—C10 | 3.1 (3) | C21—C26—C33—C34 | 131.68 (19) |
C7—C8—C9—N1 | −0.4 (3) | C38—C33—C34—C35 | 0.0 (3) |
C7—C8—C9—C10 | −180.0 (2) | C26—C33—C34—C35 | 177.48 (18) |
C19—N2—C11—C16 | −0.4 (2) | C33—C34—C35—C36 | −0.9 (4) |
Al1—N2—C11—C16 | 176.75 (14) | C34—C35—C36—C37 | 1.1 (4) |
C19—N2—C11—C12 | −179.74 (15) | C35—C36—C37—C38 | −0.3 (4) |
Al1—N2—C11—C12 | −2.63 (16) | C36—C37—C38—C33 | −0.6 (3) |
Al1—O2—C12—C13 | −175.67 (14) | C34—C33—C38—C37 | 0.8 (3) |
Al1—O2—C12—C11 | 4.78 (18) | C26—C33—C38—C37 | −176.62 (17) |