Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803007141/bt6257sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803007141/bt6257Isup2.hkl |
CCDC reference: 214555
Key indicators
- Single-crystal X-ray study
- T = 160 K
- Mean (C-C) = 0.008 Å
- R factor = 0.068
- wR factor = 0.228
- Data-to-parameter ratio = 10.8
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.500 0.700 Tmin' and Tmax expected: 0.666 0.701 RR' = 0.752 Please check that your absorption correction is appropriate. RADNW_01 Alert C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 1.54175-1.54180 Wavelength given = 1.54184 PLAT_213 Alert C Atom C58C has ADP max/min Ratio ........... 3.60 prolate General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 67.57 From the CIF: _reflns_number_total 19761 From the CIF: _diffrn_reflns_limit_ max hkl 16. 18. 54. From the CIF: _diffrn_reflns_limit_ min hkl -15. -18. -57. TEST1: Expected hkl limits for theta max Calculated maximum hkl 18. 18. 59. Calculated minimum hkl -18. -18. -59. ALERT: Expected hkl max differ from CIF values REFLT_03 From the CIF: _diffrn_reflns_theta_max 67.57 From the CIF: _reflns_number_total 19761 Count of symmetry unique reflns 12798 Completeness (_total/calc) 154.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 6963 Fraction of Friedel pairs measured 0.544 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
3 Alert Level C = Please check
Trimethylaluminium (0.25 ml, 0.5 mmol) was added to 2,6-diphenylphenol (0.370 g, 1.5 mmol) in CH2Cl2 (4 ml) at room temperature. The resultant yellow solution was stirred for 10 min, then trans-cinnamaldehyde (0.06 ml, 0.5 mmol) was added, affording an orange suspension. Further addition of CH2Cl2 (10 ml) resulted in nearly complete dissolution. After filtering, the orange solution was stored at room temperature for 2 d, and orange blocks of the 1:1 title adduct were formed. Yield 0.110 g (25%); m.p. 549–550 K. 1H NMR (400 MHz, CD2Cl2): δ 7.68–6.88 (m, 44H, Ar), 6.70 (d, 1H, 3JHH = 15.9 Hz, CHPh), 6.30 (d, 1H, 3JHH = 8.5 Hz, OCH), 6.35 (dd, 1H, 3JHH = 15.9 and 8.5 Hz, OCCH).
H atoms were positioned geometrically and refined as riding model, with C—H = 0.95 Å and with Uiso = 1.2Ueq(C).
Data collection: DIF4 (Stoe & Cie, 1988); cell refinement: DIF4; data reduction: local programs; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.
[Al(C18H13O)3(C9H8O)] | Dx = 1.257 Mg m−3 |
Mr = 894.99 | Cu Kα radiation, λ = 1.54184 Å |
Trigonal, P32 | Cell parameters from 62 reflections |
a = 15.7741 (10) Å | θ = 21.1–25.0° |
c = 49.394 (5) Å | µ = 0.77 mm−1 |
V = 10643.7 (14) Å3 | T = 160 K |
Z = 9 | Cuboid, orange |
F(000) = 4230 | 0.46 × 0.46 × 0.46 mm |
Stoe–Siemens four-circle diffractometer | 11027 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.042 |
Graphite monochromator | θmax = 67.6°, θmin = 2.7° |
ω/θ scans with on–line profile fitting (Clegg, 1981) | h = −15→16 |
Absorption correction: ψ scan (SHELXTL; Sheldrick, 2001) | k = −18→18 |
Tmin = 0.50, Tmax = 0.70 | l = −57→54 |
19969 measured reflections | 5 standard reflections every 60 min |
19761 independent reflections | intensity decay: 3% |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.068 | w = 1/[σ2(Fo2) + (0.1038P)2 + 10.8079P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.228 | (Δ/σ)max = 0.010 |
S = 1.02 | Δρmax = 0.68 e Å−3 |
19761 reflections | Δρmin = −0.34 e Å−3 |
1838 parameters | Extinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.000066 (15) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 7342 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.00 (4) |
[Al(C18H13O)3(C9H8O)] | Z = 9 |
Mr = 894.99 | Cu Kα radiation |
Trigonal, P32 | µ = 0.77 mm−1 |
a = 15.7741 (10) Å | T = 160 K |
c = 49.394 (5) Å | 0.46 × 0.46 × 0.46 mm |
V = 10643.7 (14) Å3 |
Stoe–Siemens four-circle diffractometer | 11027 reflections with I > 2σ(I) |
Absorption correction: ψ scan (SHELXTL; Sheldrick, 2001) | Rint = 0.042 |
Tmin = 0.50, Tmax = 0.70 | 5 standard reflections every 60 min |
19969 measured reflections | intensity decay: 3% |
19761 independent reflections |
R[F2 > 2σ(F2)] = 0.068 | H-atom parameters constrained |
wR(F2) = 0.228 | w = 1/[σ2(Fo2) + (0.1038P)2 + 10.8079P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | Δρmax = 0.68 e Å−3 |
19761 reflections | Δρmin = −0.34 e Å−3 |
1838 parameters | Absolute structure: Flack (1983), 7342 Friedel pairs |
1 restraint | Absolute structure parameter: 0.00 (4) |
x | y | z | Uiso*/Ueq | ||
Al1 | 1.00714 (10) | 1.01396 (9) | 0.32693 (3) | 0.0147 (3) | |
O1A | 1.0783 (2) | 1.1303 (2) | 0.33938 (6) | 0.0185 (7) | |
O2A | 0.8856 (2) | 0.9648 (2) | 0.33263 (7) | 0.0239 (7) | |
O3A | 1.0508 (2) | 0.9399 (2) | 0.33752 (6) | 0.0192 (7) | |
O4A | 1.0265 (2) | 1.0229 (2) | 0.29004 (7) | 0.0233 (7) | |
C1A | 1.1633 (3) | 1.2110 (3) | 0.33248 (9) | 0.0180 (10) | |
C2A | 1.2484 (4) | 1.2359 (3) | 0.34805 (10) | 0.0219 (10) | |
C3A | 1.3367 (4) | 1.3183 (4) | 0.34037 (11) | 0.0291 (11) | |
H3A | 1.3945 | 1.3351 | 0.3504 | 0.035* | |
C4A | 1.3417 (4) | 1.3755 (4) | 0.31861 (11) | 0.0308 (12) | |
H4A | 1.4022 | 1.4310 | 0.3137 | 0.037* | |
C5A | 1.2580 (4) | 1.3514 (4) | 0.30410 (10) | 0.0275 (11) | |
H5A | 1.2618 | 1.3917 | 0.2893 | 0.033* | |
C6A | 1.1680 (3) | 1.2697 (3) | 0.31042 (9) | 0.0199 (10) | |
C7A | 1.2452 (4) | 1.1775 (3) | 0.37191 (10) | 0.0238 (11) | |
C8A | 1.3153 (4) | 1.1491 (4) | 0.37546 (11) | 0.0338 (13) | |
H8A | 1.3637 | 1.1650 | 0.3619 | 0.041* | |
C9A | 1.3157 (5) | 1.0981 (4) | 0.39833 (12) | 0.0409 (15) | |
H9A | 1.3647 | 1.0803 | 0.4004 | 0.049* | |
C10A | 1.2449 (5) | 1.0731 (4) | 0.41803 (12) | 0.0393 (14) | |
H10A | 1.2447 | 1.0379 | 0.4336 | 0.047* | |
C11A | 1.1740 (4) | 1.0999 (4) | 0.41483 (12) | 0.0389 (14) | |
H11A | 1.1255 | 1.0833 | 0.4284 | 0.047* | |
C12A | 1.1733 (4) | 1.1509 (3) | 0.39185 (10) | 0.0260 (11) | |
H12A | 1.1237 | 1.1677 | 0.3897 | 0.031* | |
C13A | 1.0802 (3) | 1.2452 (3) | 0.29364 (10) | 0.0221 (10) | |
C14A | 0.9874 (3) | 1.2100 (4) | 0.30531 (10) | 0.0247 (11) | |
H14A | 0.9807 | 1.2046 | 0.3244 | 0.030* | |
C15A | 0.9051 (4) | 1.1828 (4) | 0.28929 (11) | 0.0343 (13) | |
H15A | 0.8427 | 1.1588 | 0.2975 | 0.041* | |
C16A | 0.9146 (4) | 1.1911 (4) | 0.26122 (11) | 0.0385 (14) | |
H16A | 0.8585 | 1.1713 | 0.2502 | 0.046* | |
C17A | 1.0062 (4) | 1.2283 (4) | 0.24952 (11) | 0.0369 (14) | |
H17A | 1.0132 | 1.2362 | 0.2304 | 0.044* | |
C18A | 1.0880 (4) | 1.2541 (4) | 0.26551 (10) | 0.0263 (11) | |
H18A | 1.1502 | 1.2782 | 0.2572 | 0.032* | |
C19A | 0.7983 (3) | 0.9570 (3) | 0.32826 (9) | 0.0173 (10) | |
C20A | 0.7693 (3) | 1.0126 (3) | 0.34472 (9) | 0.0203 (10) | |
C21A | 0.6805 (4) | 1.0077 (4) | 0.33920 (10) | 0.0261 (11) | |
H21A | 0.6614 | 1.0456 | 0.3498 | 0.031* | |
C22A | 0.6190 (4) | 0.9493 (4) | 0.31871 (11) | 0.0307 (12) | |
H22A | 0.5589 | 0.9475 | 0.3152 | 0.037* | |
C23A | 0.6470 (4) | 0.8932 (4) | 0.30332 (10) | 0.0251 (11) | |
H23A | 0.6045 | 0.8519 | 0.2895 | 0.030* | |
C24A | 0.7358 (3) | 0.8960 (3) | 0.30770 (10) | 0.0216 (10) | |
C25A | 0.8310 (4) | 1.0726 (3) | 0.36734 (9) | 0.0218 (10) | |
C26A | 0.8687 (4) | 1.0341 (4) | 0.38650 (10) | 0.0266 (11) | |
H26A | 0.8561 | 0.9688 | 0.3846 | 0.032* | |
C27A | 0.9240 (4) | 1.0908 (4) | 0.40799 (11) | 0.0344 (13) | |
H27A | 0.9488 | 1.0635 | 0.4207 | 0.041* | |
C28A | 0.9442 (4) | 1.1857 (4) | 0.41153 (11) | 0.0405 (14) | |
H28A | 0.9820 | 1.2234 | 0.4265 | 0.049* | |
C29A | 0.9082 (4) | 1.2250 (4) | 0.39274 (11) | 0.0391 (14) | |
H29A | 0.9217 | 1.2905 | 0.3947 | 0.047* | |
C30A | 0.8521 (4) | 1.1687 (4) | 0.37090 (11) | 0.0324 (12) | |
H30A | 0.8279 | 1.1966 | 0.3582 | 0.039* | |
C31A | 0.7620 (3) | 0.8352 (3) | 0.29027 (9) | 0.0202 (10) | |
C32A | 0.8126 (3) | 0.7907 (3) | 0.30080 (10) | 0.0240 (11) | |
H32A | 0.8274 | 0.7959 | 0.3196 | 0.029* | |
C33A | 0.8413 (4) | 0.7389 (4) | 0.28394 (11) | 0.0298 (12) | |
H33A | 0.8769 | 0.7103 | 0.2912 | 0.036* | |
C34A | 0.8183 (4) | 0.7288 (4) | 0.25658 (12) | 0.0358 (13) | |
H34A | 0.8384 | 0.6937 | 0.2451 | 0.043* | |
C35A | 0.7658 (4) | 0.7703 (4) | 0.24617 (11) | 0.0364 (14) | |
H35A | 0.7485 | 0.7624 | 0.2275 | 0.044* | |
C36A | 0.7384 (4) | 0.8236 (4) | 0.26285 (10) | 0.0284 (11) | |
H36A | 0.7031 | 0.8524 | 0.2555 | 0.034* | |
C37A | 1.0465 (3) | 0.8547 (3) | 0.33140 (9) | 0.0167 (9) | |
C38A | 1.1027 (3) | 0.8485 (3) | 0.31006 (9) | 0.0200 (10) | |
C39A | 1.0925 (4) | 0.7565 (4) | 0.30458 (10) | 0.0232 (10) | |
H39A | 1.1283 | 0.7506 | 0.2900 | 0.028* | |
C40A | 1.0327 (4) | 0.6746 (4) | 0.31958 (10) | 0.0285 (12) | |
H40A | 1.0274 | 0.6134 | 0.3154 | 0.034* | |
C41A | 0.9800 (4) | 0.6827 (4) | 0.34097 (10) | 0.0257 (11) | |
H41A | 0.9383 | 0.6262 | 0.3513 | 0.031* | |
C42A | 0.9870 (3) | 0.7716 (3) | 0.34749 (9) | 0.0202 (10) | |
C43A | 1.1690 (3) | 0.9346 (3) | 0.29308 (10) | 0.0219 (10) | |
C44A | 1.1765 (4) | 0.9219 (4) | 0.26536 (10) | 0.0258 (11) | |
H44A | 1.1394 | 0.8589 | 0.2574 | 0.031* | |
C45A | 1.2389 (4) | 1.0025 (4) | 0.24926 (10) | 0.0303 (12) | |
H45A | 1.2458 | 0.9933 | 0.2306 | 0.036* | |
C46A | 1.2903 (4) | 1.0952 (4) | 0.26038 (11) | 0.0335 (13) | |
H46A | 1.3302 | 1.1499 | 0.2492 | 0.040* | |
C47A | 1.2836 (4) | 1.1083 (4) | 0.28794 (11) | 0.0311 (12) | |
H47A | 1.3192 | 1.1719 | 0.2956 | 0.037* | |
C48A | 1.2246 (3) | 1.0279 (4) | 0.30449 (10) | 0.0243 (11) | |
H48A | 1.2222 | 1.0367 | 0.3234 | 0.029* | |
C49A | 0.9346 (3) | 0.7787 (3) | 0.37159 (9) | 0.0205 (10) | |
C50A | 0.8348 (3) | 0.7133 (4) | 0.37543 (10) | 0.0258 (11) | |
H50A | 0.7991 | 0.6667 | 0.3617 | 0.031* | |
C51A | 0.7863 (4) | 0.7146 (4) | 0.39878 (11) | 0.0319 (12) | |
H51A | 0.7186 | 0.6692 | 0.4011 | 0.038* | |
C52A | 0.8381 (4) | 0.7830 (4) | 0.41854 (11) | 0.0326 (12) | |
H52A | 0.8058 | 0.7846 | 0.4346 | 0.039* | |
C53A | 0.9376 (4) | 0.8499 (4) | 0.41512 (10) | 0.0306 (12) | |
H53A | 0.9727 | 0.8965 | 0.4289 | 0.037* | |
C54A | 0.9850 (4) | 0.8485 (4) | 0.39178 (10) | 0.0265 (11) | |
H54A | 1.0524 | 0.8952 | 0.3894 | 0.032* | |
C55A | 0.9779 (3) | 1.0143 (3) | 0.26932 (10) | 0.0253 (10) | |
H55A | 0.9151 | 1.0082 | 0.2710 | 0.030* | |
C56A | 1.0148 (4) | 1.0135 (4) | 0.24351 (11) | 0.0262 (11) | |
H56A | 1.0802 | 1.0265 | 0.2416 | 0.031* | |
C57A | 0.9581 (4) | 0.9943 (4) | 0.22133 (10) | 0.0299 (11) | |
H57A | 0.8962 | 0.9900 | 0.2237 | 0.036* | |
C58A | 0.9836 (4) | 0.9798 (4) | 0.19414 (11) | 0.0254 (11) | |
C59A | 0.9113 (4) | 0.9350 (4) | 0.17480 (11) | 0.0381 (13) | |
H59A | 0.8463 | 0.9194 | 0.1790 | 0.046* | |
C60A | 0.9313 (4) | 0.9123 (4) | 0.14930 (11) | 0.0379 (13) | |
H60A | 0.8799 | 0.8773 | 0.1367 | 0.046* | |
C61A | 1.0268 (4) | 0.9411 (4) | 0.14247 (11) | 0.0353 (12) | |
H61A | 1.0413 | 0.9267 | 0.1250 | 0.042* | |
C62A | 1.1012 (4) | 0.9908 (4) | 0.16087 (11) | 0.0381 (13) | |
H62A | 1.1669 | 1.0115 | 0.1558 | 0.046* | |
C63A | 1.0812 (4) | 1.0109 (4) | 0.18658 (11) | 0.0337 (12) | |
H63A | 1.1330 | 1.0454 | 0.1991 | 0.040* | |
Al2 | 0.65595 (11) | 0.32158 (9) | 0.54898 (3) | 0.0158 (3) | |
O1B | 0.7300 (2) | 0.4397 (2) | 0.55858 (6) | 0.0213 (7) | |
O2B | 0.5404 (2) | 0.2776 (2) | 0.56144 (6) | 0.0198 (7) | |
O3B | 0.7035 (2) | 0.2480 (2) | 0.55601 (7) | 0.0255 (8) | |
O4B | 0.6453 (3) | 0.3282 (3) | 0.51225 (8) | 0.0346 (10) | |
C1B | 0.8137 (3) | 0.5234 (3) | 0.55318 (9) | 0.0164 (9) | |
C2B | 0.8972 (3) | 0.5477 (3) | 0.56933 (9) | 0.0193 (10) | |
C3B | 0.9853 (3) | 0.6326 (4) | 0.56307 (10) | 0.0260 (11) | |
H3B | 1.0422 | 0.6486 | 0.5734 | 0.031* | |
C4B | 0.9913 (3) | 0.6938 (4) | 0.54208 (10) | 0.0268 (11) | |
H4B | 1.0515 | 0.7515 | 0.5382 | 0.032* | |
C5B | 0.9084 (4) | 0.6700 (4) | 0.52676 (10) | 0.0253 (11) | |
H5B | 0.9128 | 0.7124 | 0.5125 | 0.030* | |
C6B | 0.8182 (3) | 0.5849 (3) | 0.53184 (9) | 0.0192 (10) | |
C7B | 0.7327 (3) | 0.5650 (3) | 0.51505 (9) | 0.0189 (10) | |
C8B | 0.6384 (3) | 0.5238 (4) | 0.52596 (10) | 0.0241 (11) | |
H8B | 0.6289 | 0.5105 | 0.5448 | 0.029* | |
C9B | 0.5582 (4) | 0.5019 (4) | 0.50947 (11) | 0.0306 (12) | |
H9B | 0.4942 | 0.4717 | 0.5170 | 0.037* | |
C10B | 0.5720 (4) | 0.5243 (4) | 0.48188 (11) | 0.0348 (13) | |
H10B | 0.5174 | 0.5092 | 0.4706 | 0.042* | |
C11B | 0.6650 (4) | 0.5684 (4) | 0.47111 (11) | 0.0321 (12) | |
H11B | 0.6749 | 0.5862 | 0.4525 | 0.039* | |
C12B | 0.7445 (4) | 0.5870 (4) | 0.48744 (10) | 0.0268 (11) | |
H12B | 0.8079 | 0.6151 | 0.4796 | 0.032* | |
C13B | 0.8911 (3) | 0.4871 (3) | 0.59273 (10) | 0.0231 (10) | |
C14B | 0.9617 (4) | 0.4578 (4) | 0.59635 (11) | 0.0295 (12) | |
H14B | 1.0112 | 0.4742 | 0.5831 | 0.035* | |
C15B | 0.9590 (5) | 0.4052 (4) | 0.61917 (13) | 0.0405 (15) | |
H15B | 1.0065 | 0.3855 | 0.6213 | 0.049* | |
C16B | 0.8881 (4) | 0.3810 (4) | 0.63885 (13) | 0.0439 (15) | |
H16B | 0.8866 | 0.3445 | 0.6543 | 0.053* | |
C17B | 0.8191 (4) | 0.4107 (5) | 0.63579 (13) | 0.0456 (16) | |
H17B | 0.7715 | 0.3964 | 0.6495 | 0.055* | |
C18B | 0.8201 (4) | 0.4615 (4) | 0.61260 (10) | 0.0280 (11) | |
H18B | 0.7711 | 0.4790 | 0.6103 | 0.034* | |
C19B | 0.4606 (3) | 0.2836 (3) | 0.55490 (9) | 0.0177 (10) | |
C20B | 0.4002 (3) | 0.2292 (3) | 0.53304 (9) | 0.0193 (10) | |
C21B | 0.3189 (3) | 0.2398 (3) | 0.52671 (10) | 0.0237 (11) | |
H21B | 0.2779 | 0.2043 | 0.5119 | 0.028* | |
C22B | 0.2976 (4) | 0.3012 (4) | 0.54172 (10) | 0.0281 (11) | |
H22B | 0.2430 | 0.3082 | 0.5370 | 0.034* | |
C23B | 0.3559 (4) | 0.3521 (4) | 0.56348 (10) | 0.0247 (11) | |
H23B | 0.3405 | 0.3936 | 0.5737 | 0.030* | |
C24B | 0.4374 (3) | 0.3438 (3) | 0.57072 (9) | 0.0209 (10) | |
C25B | 0.4223 (3) | 0.1646 (3) | 0.51635 (9) | 0.0210 (10) | |
C26B | 0.4111 (4) | 0.1625 (4) | 0.48811 (10) | 0.0267 (11) | |
H26B | 0.3881 | 0.2015 | 0.4798 | 0.032* | |
C27B | 0.4338 (4) | 0.1032 (4) | 0.47206 (11) | 0.0343 (13) | |
H27B | 0.4242 | 0.1008 | 0.4530 | 0.041* | |
C28B | 0.4698 (4) | 0.0484 (4) | 0.48366 (11) | 0.0351 (13) | |
H28B | 0.4870 | 0.0099 | 0.4726 | 0.042* | |
C29B | 0.4811 (4) | 0.0494 (4) | 0.51165 (11) | 0.0329 (13) | |
H29B | 0.5056 | 0.0113 | 0.5197 | 0.039* | |
C30B | 0.4564 (3) | 0.1064 (3) | 0.52790 (10) | 0.0226 (10) | |
H30B | 0.4629 | 0.1055 | 0.5470 | 0.027* | |
C31B | 0.4961 (3) | 0.3959 (3) | 0.59464 (9) | 0.0213 (10) | |
C32B | 0.5277 (4) | 0.4955 (4) | 0.59850 (11) | 0.0310 (12) | |
H32B | 0.5138 | 0.5299 | 0.5851 | 0.037* | |
C33B | 0.5792 (4) | 0.5450 (4) | 0.62174 (12) | 0.0404 (15) | |
H33B | 0.6002 | 0.6124 | 0.6240 | 0.048* | |
C34B | 0.5998 (4) | 0.4954 (4) | 0.64165 (12) | 0.0402 (15) | |
H34B | 0.6353 | 0.5287 | 0.6574 | 0.048* | |
C35B | 0.5678 (4) | 0.3966 (4) | 0.63811 (10) | 0.0331 (12) | |
H35B | 0.5800 | 0.3617 | 0.6518 | 0.040* | |
C36B | 0.5182 (4) | 0.3485 (4) | 0.61479 (10) | 0.0272 (11) | |
H36B | 0.4987 | 0.2814 | 0.6125 | 0.033* | |
C37B | 0.7088 (3) | 0.1671 (3) | 0.55054 (9) | 0.0180 (10) | |
C38B | 0.6548 (3) | 0.0822 (3) | 0.56640 (9) | 0.0211 (10) | |
C39B | 0.6597 (4) | −0.0012 (4) | 0.56031 (10) | 0.0277 (11) | |
H39B | 0.6222 | −0.0590 | 0.5707 | 0.033* | |
C40B | 0.7176 (4) | −0.0016 (4) | 0.53962 (11) | 0.0328 (12) | |
H40B | 0.7196 | −0.0595 | 0.5357 | 0.039* | |
C41B | 0.7729 (4) | 0.0821 (4) | 0.52454 (10) | 0.0304 (12) | |
H41B | 0.8137 | 0.0812 | 0.5105 | 0.036* | |
C42B | 0.7703 (3) | 0.1683 (3) | 0.52940 (9) | 0.0209 (10) | |
C43B | 0.5942 (3) | 0.0817 (4) | 0.58964 (10) | 0.0251 (11) | |
C44B | 0.4994 (4) | 0.0042 (4) | 0.59353 (11) | 0.0349 (13) | |
H44B | 0.4722 | −0.0478 | 0.5808 | 0.042* | |
C45B | 0.4437 (4) | 0.0014 (5) | 0.61566 (13) | 0.0463 (16) | |
H45B | 0.3795 | −0.0527 | 0.6180 | 0.056* | |
C46B | 0.4815 (5) | 0.0771 (5) | 0.63425 (13) | 0.0453 (15) | |
H46B | 0.4433 | 0.0762 | 0.6492 | 0.054* | |
C47B | 0.5743 (5) | 0.1528 (5) | 0.63074 (12) | 0.0458 (16) | |
H47B | 0.6010 | 0.2040 | 0.6437 | 0.055* | |
C48B | 0.6310 (4) | 0.1573 (4) | 0.60874 (10) | 0.0312 (12) | |
H48B | 0.6950 | 0.2120 | 0.6066 | 0.037* | |
C49B | 0.8297 (3) | 0.2567 (4) | 0.51251 (9) | 0.0207 (10) | |
C50B | 0.8768 (3) | 0.3515 (3) | 0.52324 (11) | 0.0259 (11) | |
H50B | 0.8740 | 0.3604 | 0.5422 | 0.031* | |
C51B | 0.9273 (4) | 0.4325 (4) | 0.50673 (11) | 0.0325 (12) | |
H51B | 0.9578 | 0.4962 | 0.5144 | 0.039* | |
C52B | 0.9339 (4) | 0.4217 (4) | 0.47898 (11) | 0.0359 (13) | |
H52B | 0.9679 | 0.4774 | 0.4676 | 0.043* | |
C53B | 0.8900 (4) | 0.3283 (4) | 0.46819 (11) | 0.0353 (13) | |
H53B | 0.8956 | 0.3196 | 0.4494 | 0.042* | |
C54B | 0.8375 (4) | 0.2466 (4) | 0.48480 (11) | 0.0323 (12) | |
H54B | 0.8066 | 0.1830 | 0.4770 | 0.039* | |
C55B | 0.6524 (4) | 0.2978 (6) | 0.49141 (13) | 0.0467 (17) | |
H55B | 0.6587 | 0.2410 | 0.4925 | 0.056* | |
C56B | 0.6531 (4) | 0.3302 (4) | 0.46543 (11) | 0.0290 (12) | |
H56B | 0.6393 | 0.3821 | 0.4637 | 0.035* | |
C57B | 0.6708 (5) | 0.2977 (5) | 0.44287 (13) | 0.0517 (18) | |
H57B | 0.6775 | 0.2413 | 0.4444 | 0.062* | |
C58B | 0.6810 (5) | 0.3379 (4) | 0.41613 (14) | 0.0456 (17) | |
C59B | 0.6626 (5) | 0.4068 (6) | 0.40859 (15) | 0.060 (2) | |
H59B | 0.6361 | 0.4312 | 0.4217 | 0.072* | |
C60B | 0.6790 (6) | 0.4457 (6) | 0.38323 (15) | 0.068 (2) | |
H60B | 0.6561 | 0.4892 | 0.3785 | 0.081* | |
C61B | 0.7275 (6) | 0.4229 (5) | 0.36475 (15) | 0.061 (2) | |
H61B | 0.7437 | 0.4544 | 0.3476 | 0.074* | |
C62B | 0.7538 (6) | 0.3522 (6) | 0.37105 (14) | 0.070 (2) | |
H62B | 0.7891 | 0.3365 | 0.3584 | 0.084* | |
C63B | 0.7269 (6) | 0.3042 (6) | 0.39688 (12) | 0.064 (2) | |
H63B | 0.7388 | 0.2523 | 0.4012 | 0.076* | |
Al3 | 0.32399 (11) | 0.66792 (13) | 0.43783 (3) | 0.0165 (3) | |
O1C | 0.3721 (2) | 0.5950 (2) | 0.44488 (7) | 0.0244 (8) | |
O2C | 0.3982 (2) | 0.7852 (2) | 0.44920 (6) | 0.0202 (7) | |
O3C | 0.2064 (2) | 0.6222 (3) | 0.44862 (7) | 0.0241 (7) | |
O4C | 0.3205 (3) | 0.6789 (2) | 0.40093 (8) | 0.0355 (10) | |
C1C | 0.3758 (3) | 0.5136 (3) | 0.44008 (9) | 0.0180 (10) | |
C2C | 0.4371 (3) | 0.5110 (3) | 0.41947 (9) | 0.0207 (10) | |
C3C | 0.4370 (4) | 0.4235 (4) | 0.41516 (10) | 0.0291 (12) | |
H3C | 0.4773 | 0.4207 | 0.4013 | 0.035* | |
C4C | 0.3802 (4) | 0.3410 (4) | 0.43043 (11) | 0.0327 (12) | |
H4C | 0.3809 | 0.2821 | 0.4269 | 0.039* | |
C5C | 0.3224 (4) | 0.3442 (4) | 0.45087 (10) | 0.0285 (11) | |
H5C | 0.2832 | 0.2871 | 0.4613 | 0.034* | |
C6C | 0.3204 (3) | 0.4302 (3) | 0.45652 (9) | 0.0207 (10) | |
C7C | 0.5000 (3) | 0.5981 (4) | 0.40274 (9) | 0.0208 (10) | |
C8C | 0.5121 (4) | 0.5854 (4) | 0.37509 (10) | 0.0270 (11) | |
H8C | 0.4816 | 0.5215 | 0.3675 | 0.032* | |
C9C | 0.5689 (4) | 0.6666 (4) | 0.35875 (11) | 0.0316 (12) | |
H9C | 0.5777 | 0.6572 | 0.3402 | 0.038* | |
C10C | 0.6121 (4) | 0.7599 (4) | 0.36909 (12) | 0.0366 (13) | |
H10C | 0.6489 | 0.8146 | 0.3576 | 0.044* | |
C11C | 0.6020 (4) | 0.7740 (4) | 0.39613 (11) | 0.0299 (12) | |
H11C | 0.6321 | 0.8384 | 0.4033 | 0.036* | |
C12C | 0.5474 (3) | 0.6934 (3) | 0.41311 (10) | 0.0233 (10) | |
H12C | 0.5426 | 0.7036 | 0.4319 | 0.028* | |
C13C | 0.2605 (3) | 0.4323 (4) | 0.47934 (10) | 0.0231 (11) | |
C14C | 0.3006 (4) | 0.5085 (4) | 0.49817 (10) | 0.0271 (11) | |
H14C | 0.3662 | 0.5604 | 0.4962 | 0.032* | |
C15C | 0.2437 (5) | 0.5077 (4) | 0.51976 (12) | 0.0392 (14) | |
H15C | 0.2712 | 0.5596 | 0.5326 | 0.047* | |
C16C | 0.1476 (4) | 0.4328 (4) | 0.52306 (12) | 0.0384 (14) | |
H16C | 0.1102 | 0.4325 | 0.5382 | 0.046* | |
C17C | 0.1073 (4) | 0.3588 (4) | 0.50412 (12) | 0.0376 (14) | |
H17C | 0.0411 | 0.3083 | 0.5059 | 0.045* | |
C18C | 0.1631 (4) | 0.3577 (4) | 0.48238 (11) | 0.0303 (12) | |
H18C | 0.1348 | 0.3060 | 0.4695 | 0.036* | |
C19C | 0.4833 (3) | 0.8656 (3) | 0.44294 (9) | 0.0160 (9) | |
C20C | 0.4906 (3) | 0.9269 (4) | 0.42138 (9) | 0.0207 (10) | |
C21C | 0.5823 (4) | 1.0093 (4) | 0.41572 (10) | 0.0255 (11) | |
H21C | 0.5878 | 1.0516 | 0.4013 | 0.031* | |
C22C | 0.6649 (4) | 1.0301 (4) | 0.43067 (10) | 0.0270 (11) | |
H22C | 0.7266 | 1.0849 | 0.4262 | 0.032* | |
C23C | 0.6562 (4) | 0.9703 (4) | 0.45217 (10) | 0.0272 (11) | |
H23C | 0.7128 | 0.9851 | 0.4625 | 0.033* | |
C24C | 0.5667 (3) | 0.8884 (3) | 0.45914 (9) | 0.0203 (10) | |
C25C | 0.4047 (3) | 0.9079 (3) | 0.40479 (9) | 0.0209 (10) | |
C26C | 0.4149 (4) | 0.9240 (4) | 0.37673 (10) | 0.0259 (11) | |
H26C | 0.4774 | 0.9487 | 0.3686 | 0.031* | |
C27C | 0.3337 (4) | 0.9038 (4) | 0.36067 (11) | 0.0327 (12) | |
H27C | 0.3421 | 0.9176 | 0.3418 | 0.039* | |
C28C | 0.2427 (4) | 0.8647 (4) | 0.37191 (12) | 0.0347 (13) | |
H28C | 0.1877 | 0.8489 | 0.3608 | 0.042* | |
C29C | 0.2303 (4) | 0.8477 (4) | 0.39953 (11) | 0.0304 (12) | |
H29C | 0.1668 | 0.8201 | 0.4073 | 0.036* | |
C30C | 0.3107 (3) | 0.8711 (3) | 0.41602 (10) | 0.0235 (10) | |
H30C | 0.3020 | 0.8621 | 0.4350 | 0.028* | |
C31C | 0.5593 (4) | 0.8288 (4) | 0.48311 (10) | 0.0232 (10) | |
C32C | 0.6257 (4) | 0.7961 (4) | 0.48681 (10) | 0.0253 (11) | |
H32C | 0.6736 | 0.8090 | 0.4733 | 0.030* | |
C33C | 0.6228 (4) | 0.7447 (4) | 0.51008 (11) | 0.0330 (12) | |
H33C | 0.6678 | 0.7217 | 0.5122 | 0.040* | |
C34C | 0.5543 (4) | 0.7269 (4) | 0.53029 (11) | 0.0319 (12) | |
H34C | 0.5530 | 0.6929 | 0.5463 | 0.038* | |
C35C | 0.4873 (4) | 0.7599 (4) | 0.52668 (10) | 0.0312 (12) | |
H35C | 0.4407 | 0.7486 | 0.5404 | 0.037* | |
C36C | 0.4888 (4) | 0.8089 (4) | 0.50315 (9) | 0.0251 (11) | |
H36C | 0.4418 | 0.8291 | 0.5006 | 0.030* | |
C37C | 0.1242 (3) | 0.6226 (3) | 0.44198 (9) | 0.0178 (9) | |
C38C | 0.0655 (3) | 0.5666 (3) | 0.42014 (10) | 0.0208 (10) | |
C39C | −0.0195 (4) | 0.5694 (4) | 0.41403 (10) | 0.0270 (11) | |
H39C | −0.0596 | 0.5315 | 0.3994 | 0.032* | |
C40C | −0.0466 (4) | 0.6265 (4) | 0.42888 (11) | 0.0340 (13) | |
H40C | −0.1044 | 0.6280 | 0.4243 | 0.041* | |
C41C | 0.0107 (4) | 0.6812 (4) | 0.45028 (10) | 0.0296 (12) | |
H41C | −0.0081 | 0.7204 | 0.4603 | 0.036* | |
C42C | 0.0963 (3) | 0.6801 (3) | 0.45755 (10) | 0.0208 (10) | |
C43C | 0.0931 (3) | 0.5062 (3) | 0.40336 (10) | 0.0221 (10) | |
C44C | 0.1317 (4) | 0.4506 (3) | 0.41495 (11) | 0.0257 (11) | |
H44C | 0.1377 | 0.4490 | 0.4341 | 0.031* | |
C45C | 0.1611 (4) | 0.3980 (4) | 0.39828 (12) | 0.0360 (13) | |
H45C | 0.1889 | 0.3624 | 0.4061 | 0.043* | |
C46C | 0.1501 (4) | 0.3975 (4) | 0.37060 (12) | 0.0397 (14) | |
H46C | 0.1705 | 0.3619 | 0.3594 | 0.048* | |
C47C | 0.1097 (4) | 0.4484 (4) | 0.35921 (11) | 0.0387 (14) | |
H47C | 0.1009 | 0.4464 | 0.3401 | 0.046* | |
C48C | 0.0813 (4) | 0.5033 (4) | 0.37510 (10) | 0.0287 (11) | |
H48C | 0.0540 | 0.5386 | 0.3668 | 0.034* | |
C49C | 0.1538 (4) | 0.7377 (4) | 0.48126 (10) | 0.0267 (11) | |
C50C | 0.1747 (4) | 0.8347 (4) | 0.48481 (12) | 0.0368 (13) | |
H50C | 0.1534 | 0.8641 | 0.4717 | 0.044* | |
C51C | 0.2265 (5) | 0.8873 (4) | 0.50737 (13) | 0.0461 (17) | |
H51C | 0.2411 | 0.9532 | 0.5094 | 0.055* | |
C52C | 0.2575 (4) | 0.8460 (5) | 0.52706 (13) | 0.0450 (16) | |
H52C | 0.2926 | 0.8824 | 0.5425 | 0.054* | |
C53C | 0.2357 (4) | 0.7508 (5) | 0.52345 (12) | 0.0401 (14) | |
H53C | 0.2557 | 0.7212 | 0.5368 | 0.048* | |
C54C | 0.1854 (4) | 0.6966 (4) | 0.50077 (11) | 0.0312 (12) | |
H54C | 0.1726 | 0.6314 | 0.4987 | 0.037* | |
C55C | 0.3244 (4) | 0.6397 (4) | 0.38045 (12) | 0.0372 (14) | |
H55C | 0.3255 | 0.5803 | 0.3822 | 0.045* | |
C56C | 0.3274 (4) | 0.6746 (4) | 0.35426 (12) | 0.0317 (13) | |
H56C | 0.3165 | 0.7282 | 0.3520 | 0.038* | |
C57C | 0.3448 (5) | 0.6367 (5) | 0.33234 (13) | 0.0481 (17) | |
H57C | 0.3534 | 0.5820 | 0.3354 | 0.058* | |
C58C | 0.3524 (6) | 0.6677 (4) | 0.30461 (12) | 0.0458 (18) | |
C59C | 0.3213 (5) | 0.7314 (6) | 0.29747 (12) | 0.058 (2) | |
H59C | 0.2876 | 0.7485 | 0.3103 | 0.069* | |
C60C | 0.3386 (6) | 0.7724 (6) | 0.27117 (13) | 0.063 (2) | |
H60C | 0.3156 | 0.8154 | 0.2661 | 0.076* | |
C61C | 0.3911 (5) | 0.7476 (5) | 0.25273 (13) | 0.0570 (19) | |
H61C | 0.4068 | 0.7768 | 0.2353 | 0.068* | |
C62C | 0.4207 (6) | 0.6785 (7) | 0.26032 (15) | 0.077 (3) | |
H62C | 0.4500 | 0.6561 | 0.2475 | 0.092* | |
C63C | 0.4061 (6) | 0.6464 (6) | 0.28579 (16) | 0.063 (2) | |
H63C | 0.4332 | 0.6074 | 0.2915 | 0.076* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0152 (7) | 0.0147 (6) | 0.0124 (7) | 0.0060 (6) | −0.0005 (5) | −0.0023 (6) |
O1A | 0.0207 (16) | 0.0123 (15) | 0.0176 (17) | 0.0044 (13) | −0.0027 (13) | −0.0030 (12) |
O2A | 0.0154 (16) | 0.0243 (17) | 0.0295 (19) | 0.0080 (14) | 0.0023 (14) | −0.0052 (14) |
O3A | 0.0254 (17) | 0.0184 (16) | 0.0178 (16) | 0.0138 (14) | 0.0021 (13) | −0.0016 (13) |
O4A | 0.0263 (17) | 0.0296 (18) | 0.0156 (17) | 0.0153 (15) | −0.0016 (14) | −0.0012 (14) |
C1A | 0.022 (2) | 0.014 (2) | 0.020 (2) | 0.0113 (19) | −0.0018 (19) | −0.0054 (18) |
C2A | 0.027 (3) | 0.020 (2) | 0.023 (3) | 0.015 (2) | −0.006 (2) | −0.003 (2) |
C3A | 0.023 (3) | 0.031 (3) | 0.029 (3) | 0.010 (2) | −0.006 (2) | −0.007 (2) |
C4A | 0.023 (3) | 0.022 (3) | 0.037 (3) | 0.003 (2) | 0.005 (2) | 0.000 (2) |
C5A | 0.031 (3) | 0.027 (3) | 0.020 (3) | 0.010 (2) | 0.004 (2) | 0.003 (2) |
C6A | 0.021 (2) | 0.026 (2) | 0.017 (2) | 0.015 (2) | 0.0043 (19) | −0.0005 (19) |
C7A | 0.029 (3) | 0.020 (2) | 0.023 (3) | 0.013 (2) | −0.009 (2) | −0.008 (2) |
C8A | 0.042 (3) | 0.034 (3) | 0.032 (3) | 0.025 (3) | −0.014 (2) | −0.010 (2) |
C9A | 0.056 (4) | 0.040 (3) | 0.040 (3) | 0.034 (3) | −0.024 (3) | −0.014 (3) |
C10A | 0.050 (4) | 0.025 (3) | 0.036 (3) | 0.013 (3) | −0.019 (3) | −0.003 (2) |
C11A | 0.041 (3) | 0.031 (3) | 0.034 (3) | 0.010 (3) | −0.012 (3) | 0.001 (2) |
C12A | 0.026 (3) | 0.021 (2) | 0.026 (3) | 0.009 (2) | −0.007 (2) | −0.001 (2) |
C13A | 0.025 (3) | 0.013 (2) | 0.027 (3) | 0.009 (2) | −0.004 (2) | 0.0010 (19) |
C14A | 0.025 (3) | 0.027 (3) | 0.022 (3) | 0.013 (2) | 0.002 (2) | 0.005 (2) |
C15A | 0.030 (3) | 0.038 (3) | 0.039 (3) | 0.020 (3) | −0.004 (2) | 0.007 (3) |
C16A | 0.043 (3) | 0.040 (3) | 0.031 (3) | 0.021 (3) | −0.017 (3) | 0.003 (3) |
C17A | 0.040 (3) | 0.039 (3) | 0.025 (3) | 0.015 (3) | −0.006 (2) | 0.009 (2) |
C18A | 0.034 (3) | 0.028 (3) | 0.016 (3) | 0.014 (2) | −0.001 (2) | 0.003 (2) |
C19A | 0.015 (2) | 0.014 (2) | 0.017 (2) | 0.0028 (18) | 0.0027 (18) | 0.0005 (18) |
C20A | 0.021 (2) | 0.019 (2) | 0.022 (3) | 0.010 (2) | 0.0076 (19) | 0.0045 (19) |
C21A | 0.030 (3) | 0.034 (3) | 0.023 (3) | 0.023 (2) | 0.000 (2) | −0.001 (2) |
C22A | 0.027 (3) | 0.035 (3) | 0.038 (3) | 0.021 (2) | 0.000 (2) | 0.004 (2) |
C23A | 0.027 (3) | 0.025 (3) | 0.024 (3) | 0.014 (2) | −0.006 (2) | 0.000 (2) |
C24A | 0.023 (3) | 0.020 (2) | 0.022 (3) | 0.011 (2) | 0.005 (2) | 0.0039 (19) |
C25A | 0.023 (2) | 0.025 (2) | 0.016 (2) | 0.010 (2) | 0.0056 (19) | −0.0028 (19) |
C26A | 0.028 (3) | 0.030 (3) | 0.020 (3) | 0.013 (2) | 0.003 (2) | 0.003 (2) |
C27A | 0.033 (3) | 0.044 (3) | 0.022 (3) | 0.015 (3) | 0.003 (2) | −0.002 (2) |
C28A | 0.043 (3) | 0.046 (3) | 0.021 (3) | 0.013 (3) | 0.000 (2) | −0.011 (3) |
C29A | 0.049 (4) | 0.023 (3) | 0.034 (3) | 0.009 (3) | 0.003 (3) | −0.010 (2) |
C30A | 0.042 (3) | 0.028 (3) | 0.027 (3) | 0.017 (2) | 0.007 (2) | 0.003 (2) |
C31A | 0.021 (2) | 0.016 (2) | 0.020 (3) | 0.007 (2) | −0.0019 (19) | −0.0016 (18) |
C32A | 0.025 (3) | 0.020 (2) | 0.026 (3) | 0.010 (2) | −0.003 (2) | −0.008 (2) |
C33A | 0.026 (3) | 0.026 (3) | 0.038 (3) | 0.014 (2) | −0.005 (2) | −0.007 (2) |
C34A | 0.036 (3) | 0.031 (3) | 0.044 (3) | 0.019 (3) | 0.006 (3) | −0.013 (2) |
C35A | 0.052 (4) | 0.046 (3) | 0.018 (3) | 0.030 (3) | −0.004 (2) | −0.010 (2) |
C36A | 0.031 (3) | 0.034 (3) | 0.023 (3) | 0.019 (2) | −0.002 (2) | −0.004 (2) |
C37A | 0.014 (2) | 0.015 (2) | 0.019 (2) | 0.0064 (18) | −0.0037 (17) | −0.0014 (18) |
C38A | 0.018 (2) | 0.020 (2) | 0.022 (3) | 0.010 (2) | 0.0003 (19) | 0.0008 (19) |
C39A | 0.027 (3) | 0.024 (3) | 0.023 (3) | 0.016 (2) | 0.001 (2) | −0.005 (2) |
C40A | 0.034 (3) | 0.019 (2) | 0.035 (3) | 0.015 (2) | 0.002 (2) | 0.001 (2) |
C41A | 0.026 (3) | 0.023 (3) | 0.025 (3) | 0.010 (2) | 0.001 (2) | 0.003 (2) |
C42A | 0.018 (2) | 0.023 (2) | 0.019 (2) | 0.010 (2) | −0.0001 (18) | −0.0002 (19) |
C43A | 0.020 (2) | 0.021 (2) | 0.026 (3) | 0.012 (2) | 0.000 (2) | −0.001 (2) |
C44A | 0.028 (3) | 0.031 (3) | 0.020 (3) | 0.016 (2) | 0.003 (2) | −0.001 (2) |
C45A | 0.032 (3) | 0.041 (3) | 0.022 (3) | 0.022 (3) | 0.005 (2) | 0.003 (2) |
C46A | 0.031 (3) | 0.032 (3) | 0.037 (3) | 0.015 (2) | 0.012 (2) | 0.012 (2) |
C47A | 0.025 (3) | 0.024 (3) | 0.038 (3) | 0.008 (2) | 0.008 (2) | 0.000 (2) |
C48A | 0.019 (2) | 0.026 (3) | 0.028 (3) | 0.011 (2) | 0.002 (2) | −0.003 (2) |
C49A | 0.025 (2) | 0.019 (2) | 0.020 (2) | 0.013 (2) | −0.0008 (19) | 0.0045 (19) |
C50A | 0.021 (2) | 0.024 (3) | 0.028 (3) | 0.007 (2) | 0.000 (2) | 0.005 (2) |
C51A | 0.029 (3) | 0.036 (3) | 0.030 (3) | 0.015 (2) | 0.006 (2) | 0.011 (2) |
C52A | 0.038 (3) | 0.038 (3) | 0.028 (3) | 0.023 (3) | 0.013 (2) | 0.005 (2) |
C53A | 0.041 (3) | 0.030 (3) | 0.023 (3) | 0.020 (2) | −0.002 (2) | −0.005 (2) |
C54A | 0.027 (3) | 0.025 (3) | 0.029 (3) | 0.013 (2) | 0.001 (2) | 0.002 (2) |
C55A | 0.025 (2) | 0.025 (3) | 0.027 (3) | 0.013 (2) | 0.003 (2) | 0.002 (2) |
C56A | 0.033 (3) | 0.030 (3) | 0.019 (3) | 0.018 (2) | 0.003 (2) | −0.001 (2) |
C57A | 0.026 (3) | 0.044 (3) | 0.019 (3) | 0.018 (2) | 0.004 (2) | 0.004 (2) |
C58A | 0.033 (3) | 0.023 (2) | 0.020 (3) | 0.014 (2) | −0.003 (2) | 0.003 (2) |
C59A | 0.040 (3) | 0.050 (4) | 0.026 (3) | 0.024 (3) | −0.001 (2) | 0.005 (3) |
C60A | 0.037 (3) | 0.046 (3) | 0.021 (3) | 0.013 (3) | −0.007 (2) | −0.002 (2) |
C61A | 0.050 (3) | 0.041 (3) | 0.018 (3) | 0.026 (3) | 0.001 (2) | −0.002 (2) |
C62A | 0.035 (3) | 0.060 (4) | 0.026 (3) | 0.029 (3) | 0.006 (2) | 0.001 (3) |
C63A | 0.030 (3) | 0.045 (3) | 0.025 (3) | 0.018 (3) | 0.000 (2) | −0.006 (2) |
Al2 | 0.0171 (7) | 0.0132 (6) | 0.0155 (7) | 0.0064 (5) | −0.0003 (5) | 0.0006 (6) |
O1B | 0.0217 (17) | 0.0174 (16) | 0.0212 (17) | 0.0070 (14) | −0.0051 (13) | 0.0000 (13) |
O2B | 0.0181 (16) | 0.0219 (17) | 0.0189 (17) | 0.0096 (14) | −0.0027 (13) | −0.0001 (13) |
O3B | 0.0230 (17) | 0.0241 (18) | 0.035 (2) | 0.0163 (15) | 0.0069 (15) | 0.0039 (15) |
O4B | 0.0288 (19) | 0.046 (2) | 0.017 (2) | 0.0098 (17) | −0.0005 (15) | −0.0039 (15) |
C1B | 0.016 (2) | 0.017 (2) | 0.017 (2) | 0.0091 (19) | 0.0018 (18) | −0.0026 (18) |
C2B | 0.022 (2) | 0.022 (2) | 0.019 (2) | 0.015 (2) | −0.0024 (19) | −0.0037 (19) |
C3B | 0.014 (2) | 0.030 (3) | 0.026 (3) | 0.005 (2) | 0.0013 (19) | −0.002 (2) |
C4B | 0.019 (2) | 0.030 (3) | 0.023 (3) | 0.006 (2) | 0.005 (2) | 0.004 (2) |
C5B | 0.024 (3) | 0.025 (3) | 0.024 (3) | 0.011 (2) | 0.007 (2) | 0.002 (2) |
C6B | 0.021 (2) | 0.021 (2) | 0.015 (2) | 0.011 (2) | 0.0005 (18) | −0.0052 (18) |
C7B | 0.023 (2) | 0.016 (2) | 0.021 (2) | 0.012 (2) | 0.0013 (19) | −0.0008 (18) |
C8B | 0.027 (3) | 0.024 (3) | 0.024 (3) | 0.015 (2) | −0.004 (2) | 0.004 (2) |
C9B | 0.019 (3) | 0.030 (3) | 0.040 (3) | 0.010 (2) | −0.002 (2) | 0.004 (2) |
C10B | 0.033 (3) | 0.038 (3) | 0.038 (3) | 0.021 (3) | −0.016 (2) | −0.002 (2) |
C11B | 0.043 (3) | 0.039 (3) | 0.020 (3) | 0.024 (3) | −0.008 (2) | −0.003 (2) |
C12B | 0.030 (3) | 0.031 (3) | 0.018 (3) | 0.014 (2) | −0.002 (2) | 0.000 (2) |
C13B | 0.022 (2) | 0.020 (2) | 0.023 (3) | 0.007 (2) | −0.008 (2) | −0.003 (2) |
C14B | 0.040 (3) | 0.034 (3) | 0.026 (3) | 0.027 (3) | −0.010 (2) | −0.008 (2) |
C15B | 0.047 (4) | 0.033 (3) | 0.053 (4) | 0.029 (3) | −0.022 (3) | −0.006 (3) |
C16B | 0.045 (4) | 0.034 (3) | 0.046 (4) | 0.014 (3) | −0.010 (3) | 0.019 (3) |
C17B | 0.032 (3) | 0.049 (4) | 0.044 (4) | 0.011 (3) | 0.000 (3) | 0.022 (3) |
C18B | 0.026 (3) | 0.031 (3) | 0.023 (3) | 0.012 (2) | −0.008 (2) | 0.004 (2) |
C19B | 0.014 (2) | 0.016 (2) | 0.020 (2) | 0.0051 (18) | −0.0006 (18) | 0.0005 (18) |
C20B | 0.015 (2) | 0.019 (2) | 0.024 (3) | 0.0080 (19) | 0.0029 (19) | 0.0051 (19) |
C21B | 0.018 (2) | 0.025 (3) | 0.024 (3) | 0.008 (2) | −0.0034 (19) | 0.000 (2) |
C22B | 0.023 (3) | 0.040 (3) | 0.026 (3) | 0.019 (2) | 0.002 (2) | 0.004 (2) |
C23B | 0.027 (3) | 0.027 (3) | 0.027 (3) | 0.019 (2) | 0.002 (2) | 0.002 (2) |
C24B | 0.018 (2) | 0.023 (2) | 0.021 (3) | 0.010 (2) | 0.0041 (19) | 0.0030 (19) |
C25B | 0.016 (2) | 0.020 (2) | 0.021 (3) | 0.0038 (19) | −0.0014 (18) | −0.0027 (19) |
C26B | 0.022 (3) | 0.031 (3) | 0.025 (3) | 0.011 (2) | −0.007 (2) | −0.006 (2) |
C27B | 0.035 (3) | 0.046 (3) | 0.019 (3) | 0.018 (3) | −0.006 (2) | −0.007 (2) |
C28B | 0.035 (3) | 0.038 (3) | 0.036 (3) | 0.020 (3) | −0.006 (2) | −0.014 (3) |
C29B | 0.037 (3) | 0.023 (3) | 0.043 (3) | 0.019 (2) | −0.007 (3) | −0.006 (2) |
C30B | 0.024 (2) | 0.016 (2) | 0.022 (3) | 0.005 (2) | −0.003 (2) | −0.0021 (19) |
C31B | 0.018 (2) | 0.024 (2) | 0.020 (3) | 0.009 (2) | 0.0057 (19) | −0.0030 (19) |
C32B | 0.032 (3) | 0.020 (3) | 0.035 (3) | 0.009 (2) | 0.003 (2) | −0.004 (2) |
C33B | 0.036 (3) | 0.029 (3) | 0.044 (4) | 0.007 (3) | 0.003 (3) | −0.015 (3) |
C34B | 0.028 (3) | 0.051 (4) | 0.032 (3) | 0.012 (3) | −0.009 (2) | −0.020 (3) |
C35B | 0.028 (3) | 0.046 (3) | 0.022 (3) | 0.016 (3) | −0.001 (2) | 0.000 (2) |
C36B | 0.024 (3) | 0.035 (3) | 0.025 (3) | 0.016 (2) | 0.001 (2) | −0.005 (2) |
C37B | 0.018 (2) | 0.020 (2) | 0.018 (2) | 0.0108 (19) | −0.0011 (18) | −0.0007 (18) |
C38B | 0.019 (2) | 0.024 (2) | 0.020 (2) | 0.010 (2) | −0.0034 (19) | 0.0008 (19) |
C39B | 0.033 (3) | 0.021 (3) | 0.027 (3) | 0.012 (2) | −0.003 (2) | 0.002 (2) |
C40B | 0.050 (3) | 0.021 (3) | 0.032 (3) | 0.021 (3) | −0.004 (3) | −0.001 (2) |
C41B | 0.037 (3) | 0.035 (3) | 0.027 (3) | 0.024 (3) | 0.001 (2) | −0.009 (2) |
C42B | 0.021 (2) | 0.019 (2) | 0.020 (2) | 0.009 (2) | −0.0075 (19) | −0.0054 (19) |
C43B | 0.019 (2) | 0.031 (3) | 0.030 (3) | 0.016 (2) | 0.001 (2) | 0.011 (2) |
C44B | 0.025 (3) | 0.041 (3) | 0.032 (3) | 0.011 (2) | −0.001 (2) | 0.007 (2) |
C45B | 0.017 (3) | 0.068 (4) | 0.050 (4) | 0.018 (3) | 0.007 (2) | 0.019 (3) |
C46B | 0.040 (3) | 0.067 (4) | 0.037 (3) | 0.033 (3) | 0.008 (3) | 0.010 (3) |
C47B | 0.054 (4) | 0.061 (4) | 0.034 (3) | 0.037 (3) | 0.009 (3) | 0.010 (3) |
C48B | 0.035 (3) | 0.029 (3) | 0.029 (3) | 0.015 (2) | 0.003 (2) | 0.005 (2) |
C49B | 0.017 (2) | 0.028 (3) | 0.022 (3) | 0.015 (2) | 0.0034 (19) | 0.004 (2) |
C50B | 0.018 (2) | 0.022 (3) | 0.034 (3) | 0.007 (2) | 0.005 (2) | −0.004 (2) |
C51B | 0.027 (3) | 0.025 (3) | 0.042 (3) | 0.010 (2) | 0.010 (2) | 0.003 (2) |
C52B | 0.031 (3) | 0.038 (3) | 0.035 (3) | 0.014 (3) | 0.011 (2) | 0.014 (2) |
C53B | 0.031 (3) | 0.044 (3) | 0.026 (3) | 0.016 (3) | 0.007 (2) | 0.006 (2) |
C54B | 0.031 (3) | 0.033 (3) | 0.026 (3) | 0.012 (2) | −0.001 (2) | −0.001 (2) |
C55B | 0.046 (4) | 0.084 (5) | 0.031 (4) | 0.048 (4) | −0.005 (3) | 0.002 (3) |
C56B | 0.033 (3) | 0.035 (3) | 0.022 (3) | 0.018 (2) | 0.000 (2) | −0.003 (2) |
C57B | 0.059 (4) | 0.064 (4) | 0.045 (4) | 0.040 (4) | −0.003 (3) | 0.000 (3) |
C58B | 0.055 (4) | 0.051 (4) | 0.023 (3) | 0.020 (3) | 0.009 (3) | 0.008 (2) |
C59B | 0.070 (5) | 0.078 (5) | 0.053 (4) | 0.054 (5) | −0.017 (4) | −0.022 (4) |
C60B | 0.085 (6) | 0.088 (6) | 0.063 (5) | 0.068 (5) | 0.034 (4) | 0.025 (4) |
C61B | 0.090 (6) | 0.052 (4) | 0.050 (4) | 0.042 (4) | −0.006 (4) | 0.006 (3) |
C62B | 0.110 (7) | 0.086 (6) | 0.037 (4) | 0.066 (5) | 0.015 (4) | 0.010 (4) |
C63B | 0.110 (7) | 0.082 (5) | 0.026 (3) | 0.068 (5) | 0.000 (4) | 0.001 (3) |
Al3 | 0.0174 (7) | 0.0193 (7) | 0.0155 (7) | 0.0113 (6) | 0.0001 (5) | −0.0005 (5) |
O1C | 0.0223 (17) | 0.0212 (17) | 0.034 (2) | 0.0140 (15) | 0.0058 (14) | 0.0085 (15) |
O2C | 0.0185 (16) | 0.0183 (16) | 0.0191 (17) | 0.0057 (14) | −0.0024 (13) | −0.0001 (13) |
O3C | 0.0171 (16) | 0.0279 (18) | 0.0281 (19) | 0.0120 (15) | 0.0006 (14) | −0.0075 (14) |
O4C | 0.063 (3) | 0.0265 (19) | 0.020 (2) | 0.025 (2) | 0.0024 (17) | −0.0016 (14) |
C1C | 0.018 (2) | 0.018 (2) | 0.018 (2) | 0.0099 (19) | −0.0055 (18) | 0.0000 (18) |
C2C | 0.019 (2) | 0.021 (2) | 0.020 (3) | 0.008 (2) | −0.0054 (19) | −0.0029 (19) |
C3C | 0.044 (3) | 0.028 (3) | 0.018 (3) | 0.021 (3) | 0.003 (2) | −0.004 (2) |
C4C | 0.046 (3) | 0.024 (3) | 0.029 (3) | 0.019 (3) | −0.002 (2) | −0.002 (2) |
C5C | 0.031 (3) | 0.022 (3) | 0.029 (3) | 0.011 (2) | 0.000 (2) | 0.004 (2) |
C6C | 0.016 (2) | 0.024 (2) | 0.019 (2) | 0.008 (2) | −0.0025 (18) | 0.0033 (19) |
C7C | 0.020 (2) | 0.027 (3) | 0.019 (2) | 0.014 (2) | 0.0017 (19) | 0.002 (2) |
C8C | 0.029 (3) | 0.031 (3) | 0.020 (3) | 0.013 (2) | −0.001 (2) | −0.002 (2) |
C9C | 0.030 (3) | 0.042 (3) | 0.025 (3) | 0.020 (3) | 0.011 (2) | 0.008 (2) |
C10C | 0.039 (3) | 0.038 (3) | 0.033 (3) | 0.020 (3) | 0.012 (2) | 0.012 (2) |
C11C | 0.029 (3) | 0.024 (3) | 0.034 (3) | 0.012 (2) | 0.009 (2) | 0.005 (2) |
C12C | 0.021 (2) | 0.022 (2) | 0.028 (3) | 0.011 (2) | 0.005 (2) | −0.001 (2) |
C13C | 0.024 (2) | 0.026 (3) | 0.020 (3) | 0.013 (2) | 0.0019 (19) | 0.008 (2) |
C14C | 0.026 (3) | 0.027 (3) | 0.028 (3) | 0.013 (2) | 0.004 (2) | 0.002 (2) |
C15C | 0.052 (4) | 0.036 (3) | 0.036 (3) | 0.027 (3) | 0.009 (3) | 0.005 (2) |
C16C | 0.043 (3) | 0.048 (3) | 0.038 (3) | 0.032 (3) | 0.017 (3) | 0.015 (3) |
C17C | 0.025 (3) | 0.041 (3) | 0.047 (4) | 0.017 (3) | 0.009 (2) | 0.017 (3) |
C18C | 0.022 (3) | 0.030 (3) | 0.034 (3) | 0.009 (2) | −0.001 (2) | 0.012 (2) |
C19C | 0.018 (2) | 0.015 (2) | 0.018 (2) | 0.0099 (19) | 0.0013 (18) | −0.0016 (17) |
C20C | 0.024 (2) | 0.027 (3) | 0.017 (2) | 0.016 (2) | 0.0056 (19) | 0.0003 (19) |
C21C | 0.025 (3) | 0.028 (3) | 0.020 (3) | 0.010 (2) | 0.004 (2) | 0.003 (2) |
C22C | 0.021 (3) | 0.023 (3) | 0.030 (3) | 0.006 (2) | 0.002 (2) | 0.001 (2) |
C23C | 0.022 (3) | 0.028 (3) | 0.027 (3) | 0.010 (2) | −0.001 (2) | −0.003 (2) |
C24C | 0.023 (2) | 0.023 (2) | 0.021 (2) | 0.016 (2) | 0.0003 (19) | 0.0023 (19) |
C25C | 0.025 (3) | 0.016 (2) | 0.024 (3) | 0.012 (2) | −0.001 (2) | 0.0016 (19) |
C26C | 0.030 (3) | 0.030 (3) | 0.023 (3) | 0.018 (2) | −0.003 (2) | −0.001 (2) |
C27C | 0.039 (3) | 0.038 (3) | 0.025 (3) | 0.021 (3) | −0.008 (2) | 0.004 (2) |
C28C | 0.034 (3) | 0.035 (3) | 0.038 (3) | 0.019 (3) | −0.015 (2) | 0.001 (2) |
C29C | 0.025 (3) | 0.032 (3) | 0.040 (3) | 0.019 (2) | 0.001 (2) | 0.010 (2) |
C30C | 0.026 (3) | 0.022 (2) | 0.030 (3) | 0.017 (2) | 0.002 (2) | 0.007 (2) |
C31C | 0.025 (3) | 0.024 (3) | 0.019 (3) | 0.011 (2) | −0.004 (2) | −0.002 (2) |
C32C | 0.027 (3) | 0.025 (3) | 0.026 (3) | 0.014 (2) | −0.001 (2) | −0.001 (2) |
C33C | 0.039 (3) | 0.032 (3) | 0.035 (3) | 0.023 (3) | −0.004 (2) | 0.003 (2) |
C34C | 0.037 (3) | 0.028 (3) | 0.027 (3) | 0.013 (2) | −0.006 (2) | 0.005 (2) |
C35C | 0.030 (3) | 0.032 (3) | 0.025 (3) | 0.011 (2) | 0.002 (2) | 0.005 (2) |
C36C | 0.030 (3) | 0.030 (3) | 0.018 (3) | 0.018 (2) | −0.003 (2) | −0.001 (2) |
C37C | 0.015 (2) | 0.015 (2) | 0.020 (2) | 0.0054 (18) | 0.0014 (18) | 0.0012 (18) |
C38C | 0.017 (2) | 0.021 (2) | 0.024 (3) | 0.009 (2) | 0.0058 (19) | 0.0063 (19) |
C39C | 0.026 (3) | 0.035 (3) | 0.022 (3) | 0.016 (2) | −0.006 (2) | 0.002 (2) |
C40C | 0.033 (3) | 0.044 (3) | 0.034 (3) | 0.026 (3) | 0.001 (2) | 0.007 (2) |
C41C | 0.033 (3) | 0.037 (3) | 0.029 (3) | 0.025 (3) | 0.007 (2) | 0.007 (2) |
C42C | 0.017 (2) | 0.021 (2) | 0.028 (3) | 0.012 (2) | 0.011 (2) | 0.008 (2) |
C43C | 0.018 (2) | 0.018 (2) | 0.024 (3) | 0.004 (2) | −0.0020 (19) | −0.0013 (19) |
C44C | 0.029 (3) | 0.016 (2) | 0.029 (3) | 0.009 (2) | −0.011 (2) | −0.008 (2) |
C45C | 0.040 (3) | 0.026 (3) | 0.047 (4) | 0.020 (3) | −0.013 (3) | −0.014 (2) |
C46C | 0.039 (3) | 0.040 (3) | 0.043 (4) | 0.022 (3) | −0.006 (3) | −0.023 (3) |
C47C | 0.041 (3) | 0.047 (4) | 0.024 (3) | 0.019 (3) | −0.003 (2) | −0.015 (3) |
C48C | 0.030 (3) | 0.032 (3) | 0.027 (3) | 0.018 (2) | 0.000 (2) | 0.000 (2) |
C49C | 0.024 (3) | 0.027 (3) | 0.025 (3) | 0.010 (2) | 0.008 (2) | −0.008 (2) |
C50C | 0.040 (3) | 0.025 (3) | 0.040 (3) | 0.013 (2) | 0.011 (3) | −0.002 (2) |
C51C | 0.047 (4) | 0.025 (3) | 0.048 (4) | 0.005 (3) | 0.014 (3) | −0.015 (3) |
C52C | 0.026 (3) | 0.044 (3) | 0.044 (4) | 0.002 (3) | 0.004 (3) | −0.023 (3) |
C53C | 0.030 (3) | 0.054 (4) | 0.039 (3) | 0.024 (3) | −0.011 (2) | −0.017 (3) |
C54C | 0.023 (3) | 0.040 (3) | 0.031 (3) | 0.016 (2) | −0.004 (2) | −0.013 (2) |
C55C | 0.034 (3) | 0.032 (3) | 0.037 (3) | 0.010 (3) | 0.003 (2) | −0.006 (3) |
C56C | 0.053 (4) | 0.032 (3) | 0.019 (3) | 0.028 (3) | 0.004 (2) | 0.003 (2) |
C57C | 0.062 (4) | 0.052 (4) | 0.035 (4) | 0.032 (4) | −0.001 (3) | 0.000 (3) |
C58C | 0.100 (6) | 0.048 (4) | 0.012 (3) | 0.054 (4) | −0.004 (3) | 0.005 (2) |
C59C | 0.078 (5) | 0.087 (6) | 0.030 (3) | 0.057 (5) | 0.013 (3) | 0.010 (3) |
C60C | 0.100 (6) | 0.085 (6) | 0.028 (3) | 0.064 (5) | 0.001 (4) | 0.002 (3) |
C61C | 0.064 (5) | 0.078 (5) | 0.032 (4) | 0.037 (4) | 0.006 (3) | 0.004 (3) |
C62C | 0.116 (7) | 0.117 (7) | 0.042 (4) | 0.091 (7) | 0.032 (4) | 0.020 (4) |
C63C | 0.073 (5) | 0.071 (5) | 0.068 (5) | 0.054 (4) | −0.004 (4) | 0.025 (4) |
Al1—O1A | 1.716 (3) | C30B—H30B | 0.950 |
Al1—O2A | 1.695 (3) | C31B—C32B | 1.403 (6) |
Al1—O3A | 1.707 (3) | C31B—C36B | 1.389 (7) |
Al1—O4A | 1.841 (4) | C32B—H32B | 0.950 |
O1A—C1A | 1.352 (5) | C32B—C33B | 1.397 (8) |
O2A—C19A | 1.336 (5) | C33B—H33B | 0.950 |
O3A—C37A | 1.347 (5) | C33B—C34B | 1.393 (8) |
O4A—C55A | 1.245 (6) | C34B—H34B | 0.950 |
C1A—C2A | 1.422 (6) | C34B—C35B | 1.388 (8) |
C1A—C6A | 1.407 (6) | C35B—H35B | 0.950 |
C2A—C3A | 1.401 (7) | C35B—C36B | 1.386 (7) |
C2A—C7A | 1.481 (7) | C36B—H36B | 0.950 |
C3A—H3A | 0.950 | C37B—C38B | 1.412 (6) |
C3A—C4A | 1.380 (7) | C37B—C42B | 1.419 (6) |
C4A—H4A | 0.950 | C38B—C39B | 1.389 (7) |
C4A—C5A | 1.377 (7) | C38B—C43B | 1.491 (7) |
C5A—H5A | 0.950 | C39B—H39B | 0.950 |
C5A—C6A | 1.394 (6) | C39B—C40B | 1.373 (7) |
C6A—C13A | 1.490 (6) | C40B—H40B | 0.950 |
C7A—C8A | 1.395 (7) | C40B—C41B | 1.381 (7) |
C7A—C12A | 1.399 (7) | C41B—H41B | 0.950 |
C8A—H8A | 0.950 | C41B—C42B | 1.401 (6) |
C8A—C9A | 1.389 (8) | C42B—C49B | 1.487 (6) |
C9A—H9A | 0.950 | C43B—C44B | 1.393 (7) |
C9A—C10A | 1.382 (8) | C43B—C48B | 1.399 (7) |
C10A—H10A | 0.950 | C44B—H44B | 0.950 |
C10A—C11A | 1.387 (8) | C44B—C45B | 1.389 (8) |
C11A—H11A | 0.950 | C45B—H45B | 0.950 |
C11A—C12A | 1.394 (7) | C45B—C46B | 1.383 (9) |
C12A—H12A | 0.950 | C46B—H46B | 0.950 |
C13A—C14A | 1.404 (6) | C46B—C47B | 1.360 (9) |
C13A—C18A | 1.396 (7) | C47B—H47B | 0.950 |
C14A—H14A | 0.950 | C47B—C48B | 1.386 (8) |
C14A—C15A | 1.393 (7) | C48B—H48B | 0.950 |
C15A—H15A | 0.950 | C49B—C50B | 1.399 (6) |
C15A—C16A | 1.393 (8) | C49B—C54B | 1.391 (7) |
C16A—H16A | 0.950 | C50B—H50B | 0.950 |
C16A—C17A | 1.385 (8) | C50B—C51B | 1.383 (7) |
C17A—H17A | 0.950 | C51B—H51B | 0.950 |
C17A—C18A | 1.389 (7) | C51B—C52B | 1.392 (8) |
C18A—H18A | 0.950 | C52B—H52B | 0.950 |
C19A—C20A | 1.428 (6) | C52B—C53B | 1.383 (8) |
C19A—C24A | 1.408 (6) | C53B—H53B | 0.950 |
C20A—C21A | 1.391 (6) | C53B—C54B | 1.397 (7) |
C20A—C25A | 1.473 (7) | C54B—H54B | 0.950 |
C21A—H21A | 0.950 | C55B—H55B | 0.950 |
C21A—C22A | 1.386 (7) | C55B—C56B | 1.379 (9) |
C22A—H22A | 0.950 | C56B—H56B | 0.950 |
C22A—C23A | 1.396 (7) | C56B—C57B | 1.314 (9) |
C23A—H23A | 0.950 | C57B—H57B | 0.950 |
C23A—C24A | 1.395 (6) | C57B—C58B | 1.439 (9) |
C24A—C31A | 1.493 (6) | C58B—C59B | 1.311 (9) |
C25A—C26A | 1.407 (7) | C58B—C63B | 1.448 (9) |
C25A—C30A | 1.391 (7) | C59B—H59B | 0.950 |
C26A—H26A | 0.950 | C59B—C60B | 1.362 (10) |
C26A—C27A | 1.381 (7) | C60B—H60B | 0.950 |
C27A—H27A | 0.950 | C60B—C61B | 1.351 (9) |
C27A—C28A | 1.377 (8) | C61B—H61B | 0.950 |
C28A—H28A | 0.950 | C61B—C62B | 1.404 (9) |
C28A—C29A | 1.386 (8) | C62B—H62B | 0.950 |
C29A—H29A | 0.950 | C62B—C63B | 1.436 (9) |
C29A—C30A | 1.396 (7) | C63B—H63B | 0.950 |
C30A—H30A | 0.950 | Al3—O1C | 1.700 (3) |
C31A—C32A | 1.400 (6) | Al3—O2C | 1.715 (3) |
C31A—C36A | 1.392 (7) | Al3—O3C | 1.705 (3) |
C32A—H32A | 0.950 | Al3—O4C | 1.834 (4) |
C32A—C33A | 1.391 (7) | O1C—C1C | 1.336 (5) |
C33A—H33A | 0.950 | O2C—C19C | 1.343 (5) |
C33A—C34A | 1.388 (8) | O3C—C37C | 1.340 (5) |
C34A—H34A | 0.950 | O4C—C55C | 1.203 (7) |
C34A—C35A | 1.387 (8) | C1C—C2C | 1.419 (7) |
C35A—H35A | 0.950 | C1C—C6C | 1.416 (6) |
C35A—C36A | 1.391 (7) | C2C—C3C | 1.396 (6) |
C36A—H36A | 0.950 | C2C—C7C | 1.481 (6) |
C37A—C38A | 1.411 (6) | C3C—H3C | 0.950 |
C37A—C42A | 1.414 (6) | C3C—C4C | 1.378 (7) |
C38A—C39A | 1.405 (6) | C4C—H4C | 0.950 |
C38A—C43A | 1.490 (6) | C4C—C5C | 1.379 (7) |
C39A—H39A | 0.950 | C5C—H5C | 0.950 |
C39A—C40A | 1.374 (7) | C5C—C6C | 1.400 (7) |
C40A—H40A | 0.950 | C6C—C13C | 1.482 (7) |
C40A—C41A | 1.389 (7) | C7C—C8C | 1.407 (6) |
C41A—H41A | 0.950 | C7C—C12C | 1.399 (6) |
C41A—C42A | 1.389 (6) | C8C—H8C | 0.950 |
C42A—C49A | 1.485 (6) | C8C—C9C | 1.395 (7) |
C43A—C44A | 1.398 (7) | C9C—H9C | 0.950 |
C43A—C48A | 1.401 (6) | C9C—C10C | 1.374 (8) |
C44A—H44A | 0.950 | C10C—H10C | 0.950 |
C44A—C45A | 1.401 (7) | C10C—C11C | 1.376 (8) |
C45A—H45A | 0.950 | C11C—H11C | 0.950 |
C45A—C46A | 1.383 (8) | C11C—C12C | 1.403 (7) |
C46A—H46A | 0.950 | C12C—H12C | 0.950 |
C46A—C47A | 1.389 (8) | C13C—C14C | 1.397 (7) |
C47A—H47A | 0.950 | C13C—C18C | 1.399 (7) |
C47A—C48A | 1.401 (7) | C14C—H14C | 0.950 |
C48A—H48A | 0.950 | C14C—C15C | 1.389 (7) |
C49A—C50A | 1.398 (6) | C15C—H15C | 0.950 |
C49A—C54A | 1.402 (7) | C15C—C16C | 1.389 (8) |
C50A—H50A | 0.950 | C16C—H16C | 0.950 |
C50A—C51A | 1.389 (7) | C16C—C17C | 1.378 (8) |
C51A—H51A | 0.950 | C17C—H17C | 0.950 |
C51A—C52A | 1.379 (7) | C17C—C18C | 1.394 (8) |
C52A—H52A | 0.950 | C18C—H18C | 0.950 |
C52A—C53A | 1.396 (7) | C19C—C20C | 1.404 (6) |
C53A—H53A | 0.950 | C19C—C24C | 1.424 (6) |
C53A—C54A | 1.381 (7) | C20C—C21C | 1.407 (7) |
C54A—H54A | 0.950 | C20C—C25C | 1.481 (6) |
C55A—H55A | 0.950 | C21C—H21C | 0.950 |
C55A—C56A | 1.404 (7) | C21C—C22C | 1.386 (7) |
C56A—H56A | 0.950 | C22C—H22C | 0.950 |
C56A—C57A | 1.350 (7) | C22C—C23C | 1.382 (7) |
C57A—H57A | 0.950 | C23C—H23C | 0.950 |
C57A—C58A | 1.453 (7) | C23C—C24C | 1.399 (6) |
C58A—C59A | 1.381 (7) | C24C—C31C | 1.479 (6) |
C58A—C63A | 1.413 (7) | C25C—C26C | 1.404 (7) |
C59A—H59A | 0.950 | C25C—C30C | 1.407 (6) |
C59A—C60A | 1.389 (7) | C26C—H26C | 0.950 |
C60A—H60A | 0.950 | C26C—C27C | 1.401 (7) |
C60A—C61A | 1.379 (7) | C27C—H27C | 0.950 |
C61A—H61A | 0.950 | C27C—C28C | 1.365 (8) |
C61A—C62A | 1.378 (7) | C28C—H28C | 0.950 |
C62A—H62A | 0.950 | C28C—C29C | 1.385 (8) |
C62A—C63A | 1.382 (7) | C29C—H29C | 0.950 |
C63A—H63A | 0.950 | C29C—C30C | 1.392 (7) |
Al2—O1B | 1.698 (3) | C30C—H30C | 0.950 |
Al2—O2B | 1.708 (3) | C31C—C32C | 1.393 (6) |
Al2—O3B | 1.703 (3) | C31C—C36C | 1.402 (7) |
Al2—O4B | 1.830 (4) | C32C—H32C | 0.950 |
O1B—C1B | 1.347 (5) | C32C—C33C | 1.394 (7) |
O2B—C19B | 1.349 (5) | C33C—H33C | 0.950 |
O3B—C37B | 1.347 (5) | C33C—C34C | 1.392 (7) |
O4B—C55B | 1.165 (8) | C34C—H34C | 0.950 |
C1B—C2B | 1.420 (6) | C34C—C35C | 1.403 (7) |
C1B—C6B | 1.410 (6) | C35C—H35C | 0.950 |
C2B—C3B | 1.399 (6) | C35C—C36C | 1.390 (7) |
C2B—C13B | 1.472 (7) | C36C—H36C | 0.950 |
C3B—H3B | 0.950 | C37C—C38C | 1.409 (6) |
C3B—C4B | 1.387 (7) | C37C—C42C | 1.418 (6) |
C4B—H4B | 0.950 | C38C—C39C | 1.398 (6) |
C4B—C5B | 1.390 (7) | C38C—C43C | 1.483 (6) |
C5B—H5B | 0.950 | C39C—H39C | 0.950 |
C5B—C6B | 1.407 (6) | C39C—C40C | 1.384 (7) |
C6B—C7B | 1.478 (6) | C40C—H40C | 0.950 |
C7B—C8B | 1.399 (6) | C40C—C41C | 1.378 (8) |
C7B—C12B | 1.396 (6) | C41C—H41C | 0.950 |
C8B—H8B | 0.950 | C41C—C42C | 1.405 (6) |
C8B—C9B | 1.396 (7) | C42C—C49C | 1.482 (7) |
C9B—H9B | 0.950 | C43C—C44C | 1.413 (6) |
C9B—C10B | 1.397 (7) | C43C—C48C | 1.406 (7) |
C10B—H10B | 0.950 | C44C—H44C | 0.950 |
C10B—C11B | 1.378 (8) | C44C—C45C | 1.403 (7) |
C11B—H11B | 0.950 | C45C—H45C | 0.950 |
C11B—C12B | 1.393 (7) | C45C—C46C | 1.378 (8) |
C12B—H12B | 0.950 | C46C—H46C | 0.950 |
C13B—C14B | 1.415 (7) | C46C—C47C | 1.372 (8) |
C13B—C18B | 1.388 (7) | C47C—H47C | 0.950 |
C14B—H14B | 0.950 | C47C—C48C | 1.398 (7) |
C14B—C15B | 1.388 (7) | C48C—H48C | 0.950 |
C15B—H15B | 0.950 | C49C—C50C | 1.405 (7) |
C15B—C16B | 1.383 (9) | C49C—C54C | 1.386 (7) |
C16B—H16B | 0.950 | C50C—H50C | 0.950 |
C16B—C17B | 1.392 (8) | C50C—C51C | 1.386 (8) |
C17B—H17B | 0.950 | C51C—H51C | 0.950 |
C17B—C18B | 1.393 (7) | C51C—C52C | 1.388 (9) |
C18B—H18B | 0.950 | C52C—H52C | 0.950 |
C19B—C20B | 1.411 (6) | C52C—C53C | 1.375 (8) |
C19B—C24B | 1.412 (6) | C53C—H53C | 0.950 |
C20B—C21B | 1.409 (6) | C53C—C54C | 1.392 (7) |
C20B—C25B | 1.482 (6) | C54C—H54C | 0.950 |
C21B—H21B | 0.950 | C55C—H55C | 0.950 |
C21B—C22B | 1.388 (7) | C55C—C56C | 1.397 (9) |
C22B—H22B | 0.950 | C56C—H56C | 0.950 |
C22B—C23B | 1.381 (7) | C56C—C57C | 1.330 (8) |
C23B—H23B | 0.950 | C57C—H57C | 0.950 |
C23B—C24B | 1.403 (6) | C57C—C58C | 1.439 (8) |
C24B—C31B | 1.472 (7) | C58C—C59C | 1.367 (8) |
C25B—C26B | 1.404 (7) | C58C—C63C | 1.407 (10) |
C25B—C30B | 1.397 (7) | C59C—H59C | 0.950 |
C26B—H26B | 0.950 | C59C—C60C | 1.416 (8) |
C26B—C27B | 1.403 (7) | C60C—H60C | 0.950 |
C27B—H27B | 0.950 | C60C—C61C | 1.411 (9) |
C27B—C28B | 1.375 (8) | C61C—H61C | 0.950 |
C28B—H28B | 0.950 | C61C—C62C | 1.435 (10) |
C28B—C29B | 1.393 (8) | C62C—H62C | 0.950 |
C29B—H29B | 0.950 | C62C—C63C | 1.333 (9) |
C29B—C30B | 1.398 (7) | C63C—H63C | 0.950 |
O1A—Al1—O2A | 114.51 (16) | C24B—C31B—C32B | 120.4 (5) |
O1A—Al1—O3A | 110.47 (16) | C24B—C31B—C36B | 122.1 (4) |
O1A—Al1—O4A | 106.13 (16) | C32B—C31B—C36B | 117.4 (5) |
O2A—Al1—O3A | 112.80 (17) | C31B—C32B—H32B | 119.4 |
O2A—Al1—O4A | 107.84 (17) | C31B—C32B—C33B | 121.3 (5) |
O3A—Al1—O4A | 104.31 (15) | H32B—C32B—C33B | 119.4 |
Al1—O1A—C1A | 136.6 (3) | C32B—C33B—H33B | 120.0 |
Al1—O2A—C19A | 153.3 (3) | C32B—C33B—C34B | 120.0 (5) |
Al1—O3A—C37A | 141.1 (3) | H33B—C33B—C34B | 120.0 |
Al1—O4A—C55A | 137.3 (3) | C33B—C34B—H34B | 120.5 |
O1A—C1A—C2A | 118.6 (4) | C33B—C34B—C35B | 119.1 (5) |
O1A—C1A—C6A | 121.1 (4) | H34B—C34B—C35B | 120.5 |
C2A—C1A—C6A | 120.3 (4) | C34B—C35B—H35B | 119.7 |
C1A—C2A—C3A | 118.2 (4) | C34B—C35B—C36B | 120.5 (5) |
C1A—C2A—C7A | 121.7 (4) | H35B—C35B—C36B | 119.7 |
C3A—C2A—C7A | 120.1 (4) | C31B—C36B—C35B | 121.7 (5) |
C2A—C3A—H3A | 119.2 | C31B—C36B—H36B | 119.2 |
C2A—C3A—C4A | 121.5 (5) | C35B—C36B—H36B | 119.2 |
H3A—C3A—C4A | 119.2 | O3B—C37B—C38B | 119.6 (4) |
C3A—C4A—H4A | 120.3 | O3B—C37B—C42B | 120.1 (4) |
C3A—C4A—C5A | 119.4 (5) | C38B—C37B—C42B | 120.3 (4) |
H4A—C4A—C5A | 120.3 | C37B—C38B—C39B | 119.1 (5) |
C4A—C5A—H5A | 119.0 | C37B—C38B—C43B | 120.9 (4) |
C4A—C5A—C6A | 122.0 (5) | C39B—C38B—C43B | 120.0 (4) |
H5A—C5A—C6A | 119.0 | C38B—C39B—H39B | 119.4 |
C1A—C6A—C5A | 118.4 (4) | C38B—C39B—C40B | 121.2 (5) |
C1A—C6A—C13A | 121.6 (4) | H39B—C39B—C40B | 119.4 |
C5A—C6A—C13A | 120.0 (4) | C39B—C40B—H40B | 120.0 |
C2A—C7A—C8A | 120.9 (5) | C39B—C40B—C41B | 120.0 (5) |
C2A—C7A—C12A | 121.1 (4) | H40B—C40B—C41B | 120.0 |
C8A—C7A—C12A | 117.9 (5) | C40B—C41B—H41B | 119.2 |
C7A—C8A—H8A | 119.3 | C40B—C41B—C42B | 121.7 (5) |
C7A—C8A—C9A | 121.5 (6) | H41B—C41B—C42B | 119.2 |
H8A—C8A—C9A | 119.3 | C37B—C42B—C41B | 117.7 (5) |
C8A—C9A—H9A | 120.0 | C37B—C42B—C49B | 122.1 (4) |
C8A—C9A—C10A | 120.0 (5) | C41B—C42B—C49B | 120.3 (5) |
H9A—C9A—C10A | 120.0 | C38B—C43B—C44B | 121.0 (5) |
C9A—C10A—H10A | 120.2 | C38B—C43B—C48B | 121.5 (4) |
C9A—C10A—C11A | 119.6 (5) | C44B—C43B—C48B | 117.4 (5) |
H10A—C10A—C11A | 120.2 | C43B—C44B—H44B | 119.3 |
C10A—C11A—H11A | 119.7 | C43B—C44B—C45B | 121.4 (6) |
C10A—C11A—C12A | 120.5 (6) | H44B—C44B—C45B | 119.3 |
H11A—C11A—C12A | 119.7 | C44B—C45B—H45B | 119.9 |
C7A—C12A—C11A | 120.5 (5) | C44B—C45B—C46B | 120.1 (6) |
C7A—C12A—H12A | 119.8 | H45B—C45B—C46B | 119.9 |
C11A—C12A—H12A | 119.8 | C45B—C46B—H46B | 120.5 |
C6A—C13A—C14A | 121.6 (4) | C45B—C46B—C47B | 119.0 (6) |
C6A—C13A—C18A | 120.3 (4) | H46B—C46B—C47B | 120.5 |
C14A—C13A—C18A | 118.1 (5) | C46B—C47B—H47B | 119.1 |
C13A—C14A—H14A | 119.5 | C46B—C47B—C48B | 121.9 (6) |
C13A—C14A—C15A | 121.1 (5) | H47B—C47B—C48B | 119.1 |
H14A—C14A—C15A | 119.5 | C43B—C48B—C47B | 120.2 (5) |
C14A—C15A—H15A | 120.1 | C43B—C48B—H48B | 119.9 |
C14A—C15A—C16A | 119.7 (5) | C47B—C48B—H48B | 119.9 |
H15A—C15A—C16A | 120.1 | C42B—C49B—C50B | 122.6 (4) |
C15A—C16A—H16A | 120.1 | C42B—C49B—C54B | 119.6 (4) |
C15A—C16A—C17A | 119.7 (5) | C50B—C49B—C54B | 117.8 (5) |
H16A—C16A—C17A | 120.1 | C49B—C50B—H50B | 119.5 |
C16A—C17A—H17A | 119.8 | C49B—C50B—C51B | 121.1 (5) |
C16A—C17A—C18A | 120.4 (5) | H50B—C50B—C51B | 119.5 |
H17A—C17A—C18A | 119.8 | C50B—C51B—H51B | 119.6 |
C13A—C18A—C17A | 121.0 (5) | C50B—C51B—C52B | 120.8 (5) |
C13A—C18A—H18A | 119.5 | H51B—C51B—C52B | 119.6 |
C17A—C18A—H18A | 119.5 | C51B—C52B—H52B | 120.6 |
O2A—C19A—C20A | 118.8 (4) | C51B—C52B—C53B | 118.8 (5) |
O2A—C19A—C24A | 121.1 (4) | H52B—C52B—C53B | 120.6 |
C20A—C19A—C24A | 120.0 (4) | C52B—C53B—H53B | 119.8 |
C19A—C20A—C21A | 118.5 (4) | C52B—C53B—C54B | 120.4 (5) |
C19A—C20A—C25A | 121.0 (4) | H53B—C53B—C54B | 119.8 |
C21A—C20A—C25A | 120.5 (4) | C49B—C54B—C53B | 121.1 (5) |
C20A—C21A—H21A | 118.9 | C49B—C54B—H54B | 119.4 |
C20A—C21A—C22A | 122.1 (5) | C53B—C54B—H54B | 119.4 |
H21A—C21A—C22A | 118.9 | O4B—C55B—H55B | 114.6 |
C21A—C22A—H22A | 120.7 | O4B—C55B—C56B | 130.8 (7) |
C21A—C22A—C23A | 118.7 (5) | H55B—C55B—C56B | 114.6 |
H22A—C22A—C23A | 120.7 | C55B—C56B—H56B | 116.3 |
C22A—C23A—H23A | 119.1 | C55B—C56B—C57B | 127.4 (6) |
C22A—C23A—C24A | 121.8 (5) | H56B—C56B—C57B | 116.3 |
H23A—C23A—C24A | 119.1 | C56B—C57B—H57B | 116.4 |
C19A—C24A—C23A | 118.9 (4) | C56B—C57B—C58B | 127.2 (7) |
C19A—C24A—C31A | 122.0 (4) | H57B—C57B—C58B | 116.4 |
C23A—C24A—C31A | 119.1 (4) | C57B—C58B—C59B | 127.1 (7) |
C20A—C25A—C26A | 121.3 (4) | C57B—C58B—C63B | 114.0 (6) |
C20A—C25A—C30A | 121.1 (5) | C59B—C58B—C63B | 118.5 (6) |
C26A—C25A—C30A | 117.6 (5) | C58B—C59B—H59B | 117.8 |
C25A—C26A—H26A | 119.9 | C58B—C59B—C60B | 124.3 (7) |
C25A—C26A—C27A | 120.2 (5) | H59B—C59B—C60B | 117.8 |
H26A—C26A—C27A | 119.9 | C59B—C60B—H60B | 119.8 |
C26A—C27A—H27A | 119.0 | C59B—C60B—C61B | 120.4 (7) |
C26A—C27A—C28A | 122.0 (5) | H60B—C60B—C61B | 119.8 |
H27A—C27A—C28A | 119.0 | C60B—C61B—H61B | 120.2 |
C27A—C28A—H28A | 120.7 | C60B—C61B—C62B | 119.6 (7) |
C27A—C28A—C29A | 118.5 (5) | H61B—C61B—C62B | 120.2 |
H28A—C28A—C29A | 120.7 | C61B—C62B—H62B | 120.3 |
C28A—C29A—H29A | 119.9 | C61B—C62B—C63B | 119.3 (7) |
C28A—C29A—C30A | 120.3 (5) | H62B—C62B—C63B | 120.3 |
H29A—C29A—C30A | 119.9 | C58B—C63B—C62B | 117.3 (6) |
C25A—C30A—C29A | 121.4 (5) | C58B—C63B—H63B | 121.3 |
C25A—C30A—H30A | 119.3 | C62B—C63B—H63B | 121.3 |
C29A—C30A—H30A | 119.3 | O1C—Al3—O2C | 111.56 (16) |
C24A—C31A—C32A | 121.2 (4) | O1C—Al3—O3C | 114.11 (17) |
C24A—C31A—C36A | 120.2 (4) | O1C—Al3—O4C | 108.20 (18) |
C32A—C31A—C36A | 118.6 (4) | O2C—Al3—O3C | 111.44 (16) |
C31A—C32A—H32A | 119.8 | O2C—Al3—O4C | 105.07 (16) |
C31A—C32A—C33A | 120.4 (5) | O3C—Al3—O4C | 105.83 (18) |
H32A—C32A—C33A | 119.8 | Al3—O1C—C1C | 149.6 (3) |
C32A—C33A—H33A | 119.7 | Al3—O2C—C19C | 139.8 (3) |
C32A—C33A—C34A | 120.5 (5) | Al3—O3C—C37C | 140.5 (3) |
H33A—C33A—C34A | 119.7 | Al3—O4C—C55C | 140.8 (5) |
C33A—C34A—H34A | 120.3 | O1C—C1C—C2C | 120.9 (4) |
C33A—C34A—C35A | 119.3 (5) | O1C—C1C—C6C | 119.2 (4) |
H34A—C34A—C35A | 120.3 | C2C—C1C—C6C | 119.9 (4) |
C34A—C35A—H35A | 119.8 | C1C—C2C—C3C | 118.3 (4) |
C34A—C35A—C36A | 120.4 (5) | C1C—C2C—C7C | 121.6 (4) |
H35A—C35A—C36A | 119.8 | C3C—C2C—C7C | 120.1 (5) |
C31A—C36A—C35A | 120.8 (5) | C2C—C3C—H3C | 119.0 |
C31A—C36A—H36A | 119.6 | C2C—C3C—C4C | 122.0 (5) |
C35A—C36A—H36A | 119.6 | H3C—C3C—C4C | 119.0 |
O3A—C37A—C38A | 121.1 (4) | C3C—C4C—H4C | 120.2 |
O3A—C37A—C42A | 118.5 (4) | C3C—C4C—C5C | 119.7 (5) |
C38A—C37A—C42A | 120.3 (4) | H4C—C4C—C5C | 120.2 |
C37A—C38A—C39A | 117.6 (4) | C4C—C5C—H5C | 119.4 |
C37A—C38A—C43A | 122.5 (4) | C4C—C5C—C6C | 121.2 (5) |
C39A—C38A—C43A | 119.9 (4) | H5C—C5C—C6C | 119.4 |
C38A—C39A—H39A | 118.7 | C1C—C6C—C5C | 118.9 (5) |
C38A—C39A—C40A | 122.5 (5) | C1C—C6C—C13C | 121.3 (4) |
H39A—C39A—C40A | 118.7 | C5C—C6C—C13C | 119.8 (4) |
C39A—C40A—H40A | 120.5 | C2C—C7C—C8C | 119.0 (4) |
C39A—C40A—C41A | 119.0 (4) | C2C—C7C—C12C | 122.9 (4) |
H40A—C40A—C41A | 120.5 | C8C—C7C—C12C | 118.1 (4) |
C40A—C41A—H41A | 119.3 | C7C—C8C—H8C | 119.9 |
C40A—C41A—C42A | 121.3 (5) | C7C—C8C—C9C | 120.1 (5) |
H41A—C41A—C42A | 119.3 | H8C—C8C—C9C | 119.9 |
C37A—C42A—C41A | 119.1 (4) | C8C—C9C—H9C | 119.5 |
C37A—C42A—C49A | 121.2 (4) | C8C—C9C—C10C | 121.0 (5) |
C41A—C42A—C49A | 119.7 (4) | H9C—C9C—C10C | 119.5 |
C38A—C43A—C44A | 119.5 (4) | C9C—C10C—H10C | 120.1 |
C38A—C43A—C48A | 121.1 (4) | C9C—C10C—C11C | 119.9 (5) |
C44A—C43A—C48A | 119.4 (5) | H10C—C10C—C11C | 120.1 |
C43A—C44A—H44A | 120.1 | C10C—C11C—H11C | 119.9 |
C43A—C44A—C45A | 119.8 (5) | C10C—C11C—C12C | 120.1 (5) |
H44A—C44A—C45A | 120.1 | H11C—C11C—C12C | 119.9 |
C44A—C45A—H45A | 119.7 | C7C—C12C—C11C | 120.8 (5) |
C44A—C45A—C46A | 120.5 (5) | C7C—C12C—H12C | 119.6 |
H45A—C45A—C46A | 119.7 | C11C—C12C—H12C | 119.6 |
C45A—C46A—H46A | 120.1 | C6C—C13C—C14C | 120.4 (4) |
C45A—C46A—C47A | 119.9 (5) | C6C—C13C—C18C | 120.5 (5) |
H46A—C46A—C47A | 120.1 | C14C—C13C—C18C | 119.1 (5) |
C46A—C47A—H47A | 119.9 | C13C—C14C—H14C | 120.3 |
C46A—C47A—C48A | 120.2 (5) | C13C—C14C—C15C | 119.4 (5) |
H47A—C47A—C48A | 119.9 | H14C—C14C—C15C | 120.3 |
C43A—C48A—C47A | 120.0 (5) | C14C—C15C—H15C | 119.3 |
C43A—C48A—H48A | 120.0 | C14C—C15C—C16C | 121.5 (5) |
C47A—C48A—H48A | 120.0 | H15C—C15C—C16C | 119.3 |
C42A—C49A—C50A | 121.2 (4) | C15C—C16C—H16C | 120.5 |
C42A—C49A—C54A | 120.7 (4) | C15C—C16C—C17C | 119.1 (5) |
C50A—C49A—C54A | 118.1 (5) | H16C—C16C—C17C | 120.5 |
C49A—C50A—H50A | 119.1 | C16C—C17C—H17C | 119.8 |
C49A—C50A—C51A | 121.8 (5) | C16C—C17C—C18C | 120.4 (5) |
H50A—C50A—C51A | 119.1 | H17C—C17C—C18C | 119.8 |
C50A—C51A—H51A | 120.5 | C13C—C18C—C17C | 120.5 (5) |
C50A—C51A—C52A | 119.0 (5) | C13C—C18C—H18C | 119.8 |
H51A—C51A—C52A | 120.5 | C17C—C18C—H18C | 119.8 |
C51A—C52A—H52A | 119.7 | O2C—C19C—C20C | 121.7 (4) |
C51A—C52A—C53A | 120.5 (5) | O2C—C19C—C24C | 118.0 (4) |
H52A—C52A—C53A | 119.7 | C20C—C19C—C24C | 120.3 (4) |
C52A—C53A—H53A | 119.9 | C19C—C20C—C21C | 118.6 (4) |
C52A—C53A—C54A | 120.2 (5) | C19C—C20C—C25C | 121.9 (4) |
H53A—C53A—C54A | 119.9 | C21C—C20C—C25C | 119.4 (4) |
C49A—C54A—C53A | 120.5 (5) | C20C—C21C—H21C | 119.2 |
C49A—C54A—H54A | 119.8 | C20C—C21C—C22C | 121.6 (5) |
C53A—C54A—H54A | 119.8 | H21C—C21C—C22C | 119.2 |
O4A—C55A—H55A | 119.6 | C21C—C22C—H22C | 120.4 |
O4A—C55A—C56A | 120.8 (5) | C21C—C22C—C23C | 119.2 (5) |
H55A—C55A—C56A | 119.6 | H22C—C22C—C23C | 120.4 |
C55A—C56A—H56A | 119.7 | C22C—C23C—H23C | 119.0 |
C55A—C56A—C57A | 120.5 (5) | C22C—C23C—C24C | 121.9 (5) |
H56A—C56A—C57A | 119.7 | H23C—C23C—C24C | 119.0 |
C56A—C57A—H57A | 117.3 | C19C—C24C—C23C | 118.3 (4) |
C56A—C57A—C58A | 125.5 (5) | C19C—C24C—C31C | 121.3 (4) |
H57A—C57A—C58A | 117.3 | C23C—C24C—C31C | 120.4 (4) |
C57A—C58A—C59A | 119.8 (5) | C20C—C25C—C26C | 119.9 (4) |
C57A—C58A—C63A | 122.0 (5) | C20C—C25C—C30C | 122.3 (4) |
C59A—C58A—C63A | 118.2 (5) | C26C—C25C—C30C | 117.8 (4) |
C58A—C59A—H59A | 119.2 | C25C—C26C—H26C | 119.7 |
C58A—C59A—C60A | 121.5 (5) | C25C—C26C—C27C | 120.5 (5) |
H59A—C59A—C60A | 119.2 | H26C—C26C—C27C | 119.7 |
C59A—C60A—H60A | 120.4 | C26C—C27C—H27C | 119.8 |
C59A—C60A—C61A | 119.2 (5) | C26C—C27C—C28C | 120.5 (5) |
H60A—C60A—C61A | 120.4 | H27C—C27C—C28C | 119.8 |
C60A—C61A—H61A | 119.8 | C27C—C28C—H28C | 119.9 |
C60A—C61A—C62A | 120.4 (5) | C27C—C28C—C29C | 120.2 (5) |
H61A—C61A—C62A | 119.8 | H28C—C28C—C29C | 119.9 |
C61A—C62A—H62A | 119.7 | C28C—C29C—H29C | 119.9 |
C61A—C62A—C63A | 120.6 (5) | C28C—C29C—C30C | 120.2 (5) |
H62A—C62A—C63A | 119.7 | H29C—C29C—C30C | 119.9 |
C58A—C63A—C62A | 119.8 (5) | C25C—C30C—C29C | 120.7 (5) |
C58A—C63A—H63A | 120.1 | C25C—C30C—H30C | 119.7 |
C62A—C63A—H63A | 120.1 | C29C—C30C—H30C | 119.7 |
O1B—Al2—O2B | 110.73 (16) | C24C—C31C—C32C | 120.4 (4) |
O1B—Al2—O3B | 113.25 (17) | C24C—C31C—C36C | 120.6 (4) |
O1B—Al2—O4B | 104.29 (17) | C32C—C31C—C36C | 119.0 (5) |
O2B—Al2—O3B | 113.21 (16) | C31C—C32C—H32C | 119.6 |
O2B—Al2—O4B | 105.71 (17) | C31C—C32C—C33C | 120.8 (5) |
O3B—Al2—O4B | 108.97 (18) | H32C—C32C—C33C | 119.6 |
Al2—O1B—C1B | 145.1 (3) | C32C—C33C—H33C | 119.8 |
Al2—O2B—C19B | 136.8 (3) | C32C—C33C—C34C | 120.4 (5) |
Al2—O3B—C37B | 149.5 (3) | H33C—C33C—C34C | 119.8 |
Al2—O4B—C55B | 145.4 (5) | C33C—C34C—H34C | 120.4 |
O1B—C1B—C2B | 118.4 (4) | C33C—C34C—C35C | 119.1 (5) |
O1B—C1B—C6B | 120.7 (4) | H34C—C34C—C35C | 120.4 |
C2B—C1B—C6B | 120.9 (4) | C34C—C35C—H35C | 119.8 |
C1B—C2B—C3B | 118.5 (4) | C34C—C35C—C36C | 120.4 (5) |
C1B—C2B—C13B | 121.0 (4) | H35C—C35C—C36C | 119.8 |
C3B—C2B—C13B | 120.4 (4) | C31C—C36C—C35C | 120.3 (5) |
C2B—C3B—H3B | 119.3 | C31C—C36C—H36C | 119.8 |
C2B—C3B—C4B | 121.3 (5) | C35C—C36C—H36C | 119.8 |
H3B—C3B—C4B | 119.3 | O3C—C37C—C38C | 121.2 (4) |
C3B—C4B—H4B | 120.3 | O3C—C37C—C42C | 118.8 (4) |
C3B—C4B—C5B | 119.5 (4) | C38C—C37C—C42C | 120.0 (4) |
H4B—C4B—C5B | 120.3 | C37C—C38C—C39C | 119.0 (4) |
C4B—C5B—H5B | 119.1 | C37C—C38C—C43C | 121.2 (4) |
C4B—C5B—C6B | 121.7 (5) | C39C—C38C—C43C | 119.7 (5) |
H5B—C5B—C6B | 119.1 | C38C—C39C—H39C | 119.3 |
C1B—C6B—C5B | 118.0 (4) | C38C—C39C—C40C | 121.4 (5) |
C1B—C6B—C7B | 123.2 (4) | H39C—C39C—C40C | 119.3 |
C5B—C6B—C7B | 118.8 (4) | C39C—C40C—H40C | 120.2 |
C6B—C7B—C8B | 121.9 (4) | C39C—C40C—C41C | 119.6 (5) |
C6B—C7B—C12B | 120.1 (4) | H40C—C40C—C41C | 120.2 |
C8B—C7B—C12B | 118.0 (4) | C40C—C41C—H41C | 119.2 |
C7B—C8B—H8B | 119.6 | C40C—C41C—C42C | 121.5 (5) |
C7B—C8B—C9B | 120.8 (5) | H41C—C41C—C42C | 119.2 |
H8B—C8B—C9B | 119.6 | C37C—C42C—C41C | 118.5 (5) |
C8B—C9B—H9B | 120.0 | C37C—C42C—C49C | 122.0 (4) |
C8B—C9B—C10B | 119.9 (5) | C41C—C42C—C49C | 119.5 (4) |
H9B—C9B—C10B | 120.0 | C38C—C43C—C44C | 121.9 (4) |
C9B—C10B—H10B | 120.1 | C38C—C43C—C48C | 119.9 (4) |
C9B—C10B—C11B | 119.8 (5) | C44C—C43C—C48C | 118.3 (4) |
H10B—C10B—C11B | 120.1 | C43C—C44C—H44C | 119.9 |
C10B—C11B—H11B | 119.9 | C43C—C44C—C45C | 120.1 (5) |
C10B—C11B—C12B | 120.1 (5) | H44C—C44C—C45C | 119.9 |
H11B—C11B—C12B | 119.9 | C44C—C45C—H45C | 119.8 |
C7B—C12B—C11B | 121.3 (5) | C44C—C45C—C46C | 120.5 (5) |
C7B—C12B—H12B | 119.4 | H45C—C45C—C46C | 119.8 |
C11B—C12B—H12B | 119.4 | C45C—C46C—H46C | 120.1 |
C2B—C13B—C14B | 120.3 (5) | C45C—C46C—C47C | 119.9 (5) |
C2B—C13B—C18B | 121.7 (4) | H46C—C46C—C47C | 120.1 |
C14B—C13B—C18B | 117.9 (5) | C46C—C47C—H47C | 119.4 |
C13B—C14B—H14B | 119.9 | C46C—C47C—C48C | 121.3 (5) |
C13B—C14B—C15B | 120.2 (5) | H47C—C47C—C48C | 119.4 |
H14B—C14B—C15B | 119.9 | C43C—C48C—C47C | 119.9 (5) |
C14B—C15B—H15B | 119.5 | C43C—C48C—H48C | 120.0 |
C14B—C15B—C16B | 121.0 (5) | C47C—C48C—H48C | 120.0 |
H15B—C15B—C16B | 119.5 | C42C—C49C—C50C | 120.3 (5) |
C15B—C16B—H16B | 120.3 | C42C—C49C—C54C | 121.1 (5) |
C15B—C16B—C17B | 119.4 (5) | C50C—C49C—C54C | 118.6 (5) |
H16B—C16B—C17B | 120.3 | C49C—C50C—H50C | 120.0 |
C16B—C17B—H17B | 120.1 | C49C—C50C—C51C | 120.0 (6) |
C16B—C17B—C18B | 119.8 (6) | H50C—C50C—C51C | 120.0 |
H17B—C17B—C18B | 120.1 | C50C—C51C—H51C | 119.3 |
C13B—C18B—C17B | 121.6 (5) | C50C—C51C—C52C | 121.5 (5) |
C13B—C18B—H18B | 119.2 | H51C—C51C—C52C | 119.3 |
C17B—C18B—H18B | 119.2 | C51C—C52C—H52C | 121.1 |
O2B—C19B—C20B | 120.7 (4) | C51C—C52C—C53C | 117.9 (5) |
O2B—C19B—C24B | 118.7 (4) | H52C—C52C—C53C | 121.1 |
C20B—C19B—C24B | 120.6 (4) | C52C—C53C—H53C | 119.0 |
C19B—C20B—C21B | 118.4 (4) | C52C—C53C—C54C | 122.0 (6) |
C19B—C20B—C25B | 121.6 (4) | H53C—C53C—C54C | 119.0 |
C21B—C20B—C25B | 120.0 (4) | C49C—C54C—C53C | 120.0 (5) |
C20B—C21B—H21B | 119.5 | C49C—C54C—H54C | 120.0 |
C20B—C21B—C22B | 121.1 (5) | C53C—C54C—H54C | 120.0 |
H21B—C21B—C22B | 119.5 | O4C—C55C—H55C | 117.4 |
C21B—C22B—H22B | 120.0 | O4C—C55C—C56C | 125.2 (6) |
C21B—C22B—C23B | 119.9 (4) | H55C—C55C—C56C | 117.4 |
H22B—C22B—C23B | 120.0 | C55C—C56C—H56C | 118.3 |
C22B—C23B—H23B | 119.4 | C55C—C56C—C57C | 123.4 (6) |
C22B—C23B—C24B | 121.3 (5) | H56C—C56C—C57C | 118.3 |
H23B—C23B—C24B | 119.4 | C56C—C57C—H57C | 115.7 |
C19B—C24B—C23B | 118.6 (4) | C56C—C57C—C58C | 128.6 (6) |
C19B—C24B—C31B | 121.1 (4) | H57C—C57C—C58C | 115.7 |
C23B—C24B—C31B | 120.2 (4) | C57C—C58C—C59C | 119.7 (6) |
C20B—C25B—C26B | 119.9 (4) | C57C—C58C—C63C | 120.4 (6) |
C20B—C25B—C30B | 121.7 (4) | C59C—C58C—C63C | 119.1 (6) |
C26B—C25B—C30B | 118.4 (5) | C58C—C59C—H59C | 119.5 |
C25B—C26B—H26B | 119.8 | C58C—C59C—C60C | 120.9 (6) |
C25B—C26B—C27B | 120.4 (5) | H59C—C59C—C60C | 119.5 |
H26B—C26B—C27B | 119.8 | C59C—C60C—H60C | 120.9 |
C26B—C27B—H27B | 119.7 | C59C—C60C—C61C | 118.2 (7) |
C26B—C27B—C28B | 120.5 (5) | H60C—C60C—C61C | 120.9 |
H27B—C27B—C28B | 119.7 | C60C—C61C—H61C | 120.0 |
C27B—C28B—H28B | 120.1 | C60C—C61C—C62C | 120.1 (6) |
C27B—C28B—C29B | 119.7 (5) | H61C—C61C—C62C | 120.0 |
H28B—C28B—C29B | 120.1 | C61C—C62C—H62C | 120.8 |
C28B—C29B—H29B | 119.9 | C61C—C62C—C63C | 118.4 (6) |
C28B—C29B—C30B | 120.2 (5) | H62C—C62C—C63C | 120.8 |
H29B—C29B—C30B | 119.9 | C58C—C63C—C62C | 122.9 (6) |
C25B—C30B—C29B | 120.7 (5) | C58C—C63C—H63C | 118.6 |
C25B—C30B—H30B | 119.6 | C62C—C63C—H63C | 118.6 |
C29B—C30B—H30B | 119.6 | ||
O2A—Al1—O1A—C1A | −148.7 (4) | C30B—C25B—C26B—C27B | 0.0 (7) |
O3A—Al1—O1A—C1A | 82.6 (5) | C25B—C26B—C27B—C28B | −1.8 (8) |
O4A—Al1—O1A—C1A | −29.9 (5) | C26B—C27B—C28B—C29B | 2.0 (9) |
O1A—Al1—O2A—C19A | 72.8 (7) | C27B—C28B—C29B—C30B | −0.4 (8) |
O3A—Al1—O2A—C19A | −159.7 (7) | C20B—C25B—C30B—C29B | −177.0 (4) |
O4A—Al1—O2A—C19A | −45.1 (7) | C26B—C25B—C30B—C29B | 1.6 (7) |
O1A—Al1—O3A—C37A | −160.7 (5) | C28B—C29B—C30B—C25B | −1.4 (8) |
O2A—Al1—O3A—C37A | 69.7 (5) | C19B—C24B—C31B—C32B | 132.7 (5) |
O4A—Al1—O3A—C37A | −47.1 (5) | C19B—C24B—C31B—C36B | −50.8 (7) |
O1A—Al1—O4A—C55A | −112.1 (5) | C23B—C24B—C31B—C32B | −48.3 (7) |
O2A—Al1—O4A—C55A | 11.0 (5) | C23B—C24B—C31B—C36B | 128.3 (5) |
O3A—Al1—O4A—C55A | 131.2 (5) | C24B—C31B—C32B—C33B | 176.7 (5) |
Al1—O1A—C1A—C2A | −105.7 (5) | C36B—C31B—C32B—C33B | −0.1 (7) |
Al1—O1A—C1A—C6A | 74.4 (6) | C31B—C32B—C33B—C34B | −0.2 (8) |
O1A—C1A—C2A—C3A | 178.5 (4) | C32B—C33B—C34B—C35B | −0.6 (9) |
O1A—C1A—C2A—C7A | −1.8 (6) | C33B—C34B—C35B—C36B | 1.7 (8) |
C6A—C1A—C2A—C3A | −1.7 (7) | C34B—C35B—C36B—C31B | −2.0 (8) |
C6A—C1A—C2A—C7A | 178.0 (4) | C24B—C31B—C36B—C35B | −175.5 (4) |
C1A—C2A—C3A—C4A | 1.2 (7) | C32B—C31B—C36B—C35B | 1.2 (7) |
C7A—C2A—C3A—C4A | −178.5 (5) | Al2—O3B—C37B—C38B | −99.4 (7) |
C2A—C3A—C4A—C5A | 0.1 (8) | Al2—O3B—C37B—C42B | 82.2 (7) |
C3A—C4A—C5A—C6A | −1.0 (8) | O3B—C37B—C38B—C39B | 179.0 (4) |
C4A—C5A—C6A—C1A | 0.5 (7) | O3B—C37B—C38B—C43B | −1.8 (7) |
C4A—C5A—C6A—C13A | −178.3 (5) | C42B—C37B—C38B—C39B | −2.6 (7) |
O1A—C1A—C6A—C5A | −179.3 (4) | C42B—C37B—C38B—C43B | 176.6 (4) |
O1A—C1A—C6A—C13A | −0.5 (7) | C37B—C38B—C39B—C40B | 1.5 (7) |
C2A—C1A—C6A—C5A | 0.9 (7) | C43B—C38B—C39B—C40B | −177.7 (5) |
C2A—C1A—C6A—C13A | 179.7 (4) | C38B—C39B—C40B—C41B | 0.4 (8) |
C1A—C2A—C7A—C8A | 133.2 (5) | C39B—C40B—C41B—C42B | −1.3 (8) |
C1A—C2A—C7A—C12A | −48.2 (6) | C40B—C41B—C42B—C37B | 0.2 (8) |
C3A—C2A—C7A—C8A | −47.2 (7) | C40B—C41B—C42B—C49B | −179.1 (5) |
C3A—C2A—C7A—C12A | 131.5 (5) | O3B—C37B—C42B—C41B | −179.9 (4) |
C2A—C7A—C8A—C9A | 177.1 (5) | O3B—C37B—C42B—C49B | −0.6 (7) |
C12A—C7A—C8A—C9A | −1.6 (8) | C38B—C37B—C42B—C41B | 1.8 (7) |
C7A—C8A—C9A—C10A | 0.9 (8) | C38B—C37B—C42B—C49B | −178.9 (4) |
C8A—C9A—C10A—C11A | −0.4 (8) | C37B—C38B—C43B—C44B | 134.8 (5) |
C9A—C10A—C11A—C12A | 0.5 (8) | C37B—C38B—C43B—C48B | −46.9 (7) |
C10A—C11A—C12A—C7A | −1.2 (8) | C39B—C38B—C43B—C44B | −46.0 (7) |
C2A—C7A—C12A—C11A | −177.0 (5) | C39B—C38B—C43B—C48B | 132.3 (5) |
C8A—C7A—C12A—C11A | 1.7 (7) | C38B—C43B—C44B—C45B | 177.6 (5) |
C1A—C6A—C13A—C14A | 40.2 (7) | C48B—C43B—C44B—C45B | −0.7 (8) |
C1A—C6A—C13A—C18A | −137.9 (5) | C43B—C44B—C45B—C46B | 0.9 (9) |
C5A—C6A—C13A—C14A | −141.1 (5) | C44B—C45B—C46B—C47B | −1.3 (9) |
C5A—C6A—C13A—C18A | 40.8 (7) | C45B—C46B—C47B—C48B | 1.6 (9) |
C6A—C13A—C14A—C15A | −176.8 (5) | C46B—C47B—C48B—C43B | −1.5 (9) |
C18A—C13A—C14A—C15A | 1.3 (7) | C38B—C43B—C48B—C47B | −177.3 (5) |
C13A—C14A—C15A—C16A | −0.4 (8) | C44B—C43B—C48B—C47B | 1.0 (8) |
C14A—C15A—C16A—C17A | −1.4 (9) | C37B—C42B—C49B—C50B | 38.8 (7) |
C15A—C16A—C17A—C18A | 2.3 (9) | C37B—C42B—C49B—C54B | −139.4 (5) |
C16A—C17A—C18A—C13A | −1.3 (8) | C41B—C42B—C49B—C50B | −141.9 (5) |
C6A—C13A—C18A—C17A | 177.7 (5) | C41B—C42B—C49B—C54B | 39.8 (7) |
C14A—C13A—C18A—C17A | −0.5 (7) | C42B—C49B—C50B—C51B | −176.6 (4) |
Al1—O2A—C19A—C20A | −92.8 (8) | C54B—C49B—C50B—C51B | 1.6 (7) |
Al1—O2A—C19A—C24A | 86.6 (8) | C49B—C50B—C51B—C52B | −1.0 (8) |
O2A—C19A—C20A—C21A | 177.0 (4) | C50B—C51B—C52B—C53B | −0.8 (8) |
O2A—C19A—C20A—C25A | −4.1 (6) | C51B—C52B—C53B—C54B | 2.0 (8) |
C24A—C19A—C20A—C21A | −2.5 (7) | C42B—C49B—C54B—C53B | 177.9 (5) |
C24A—C19A—C20A—C25A | 176.5 (4) | C50B—C49B—C54B—C53B | −0.4 (8) |
C19A—C20A—C21A—C22A | 1.3 (7) | C52B—C53B—C54B—C49B | −1.4 (8) |
C25A—C20A—C21A—C22A | −177.6 (5) | Al2—O4B—C55B—C56B | −168.5 (4) |
C20A—C21A—C22A—C23A | 0.5 (8) | O4B—C55B—C56B—C57B | 172.9 (7) |
C21A—C22A—C23A—C24A | −1.3 (8) | C55B—C56B—C57B—C58B | −173.3 (6) |
C22A—C23A—C24A—C19A | 0.2 (7) | C56B—C57B—C58B—C59B | −9.4 (12) |
C22A—C23A—C24A—C31A | −179.2 (5) | C56B—C57B—C58B—C63B | 163.4 (7) |
O2A—C19A—C24A—C23A | −177.7 (4) | C57B—C58B—C59B—C60B | 176.2 (7) |
O2A—C19A—C24A—C31A | 1.6 (7) | C63B—C58B—C59B—C60B | 3.7 (12) |
C20A—C19A—C24A—C23A | 1.7 (7) | C58B—C59B—C60B—C61B | −8.2 (13) |
C20A—C19A—C24A—C31A | −178.9 (4) | C59B—C60B—C61B—C62B | 5.4 (13) |
C19A—C20A—C25A—C26A | −48.7 (6) | C60B—C61B—C62B—C63B | 1.2 (12) |
C19A—C20A—C25A—C30A | 132.9 (5) | C61B—C62B—C63B—C58B | −5.3 (12) |
C21A—C20A—C25A—C26A | 130.2 (5) | C57B—C58B—C63B—C62B | −170.4 (7) |
C21A—C20A—C25A—C30A | −48.2 (7) | C59B—C58B—C63B—C62B | 3.0 (11) |
C20A—C25A—C26A—C27A | −178.1 (4) | O2C—Al3—O1C—C1C | −160.5 (6) |
C30A—C25A—C26A—C27A | 0.4 (7) | O3C—Al3—O1C—C1C | 72.1 (7) |
C25A—C26A—C27A—C28A | 0.0 (8) | O4C—Al3—O1C—C1C | −45.4 (7) |
C26A—C27A—C28A—C29A | −0.4 (8) | O1C—Al3—O2C—C19C | 73.8 (5) |
C27A—C28A—C29A—C30A | 0.5 (9) | O3C—Al3—O2C—C19C | −157.4 (4) |
C20A—C25A—C30A—C29A | 178.1 (5) | O4C—Al3—O2C—C19C | −43.2 (5) |
C26A—C25A—C30A—C29A | −0.3 (8) | O1C—Al3—O3C—C37C | −149.0 (5) |
C28A—C29A—C30A—C25A | −0.1 (9) | O2C—Al3—O3C—C37C | 83.5 (5) |
C19A—C24A—C31A—C32A | 36.8 (7) | O4C—Al3—O3C—C37C | −30.2 (5) |
C19A—C24A—C31A—C36A | −141.7 (5) | O1C—Al3—O4C—C55C | 17.6 (7) |
C23A—C24A—C31A—C32A | −143.9 (5) | O2C—Al3—O4C—C55C | 136.9 (6) |
C23A—C24A—C31A—C36A | 37.6 (7) | O3C—Al3—O4C—C55C | −105.1 (7) |
C24A—C31A—C32A—C33A | −176.3 (4) | Al3—O1C—C1C—C2C | 86.1 (7) |
C36A—C31A—C32A—C33A | 2.1 (7) | Al3—O1C—C1C—C6C | −96.3 (7) |
C31A—C32A—C33A—C34A | −1.5 (8) | O1C—C1C—C2C—C3C | −179.2 (4) |
C32A—C33A—C34A—C35A | −0.4 (8) | O1C—C1C—C2C—C7C | 0.7 (7) |
C33A—C34A—C35A—C36A | 1.5 (9) | C6C—C1C—C2C—C3C | 3.1 (7) |
C34A—C35A—C36A—C31A | −0.8 (9) | C6C—C1C—C2C—C7C | −176.9 (4) |
C24A—C31A—C36A—C35A | 177.5 (5) | C1C—C2C—C3C—C4C | −0.6 (8) |
C32A—C31A—C36A—C35A | −1.0 (8) | C7C—C2C—C3C—C4C | 179.4 (5) |
Al1—O3A—C37A—C38A | 79.0 (6) | C2C—C3C—C4C—C5C | −0.9 (8) |
Al1—O3A—C37A—C42A | −103.2 (5) | C3C—C4C—C5C—C6C | −0.2 (8) |
O3A—C37A—C38A—C39A | −178.6 (4) | C4C—C5C—C6C—C1C | 2.7 (7) |
O3A—C37A—C38A—C43A | −0.2 (7) | C4C—C5C—C6C—C13C | −177.6 (5) |
C42A—C37A—C38A—C39A | 3.6 (7) | O1C—C1C—C6C—C5C | 178.1 (4) |
C42A—C37A—C38A—C43A | −177.9 (4) | O1C—C1C—C6C—C13C | −1.6 (7) |
C37A—C38A—C39A—C40A | −1.7 (7) | C2C—C1C—C6C—C5C | −4.2 (7) |
C43A—C38A—C39A—C40A | 179.8 (5) | C2C—C1C—C6C—C13C | 176.1 (4) |
C38A—C39A—C40A—C41A | 0.1 (8) | C1C—C2C—C7C—C8C | −142.3 (5) |
C39A—C40A—C41A—C42A | −0.3 (8) | C1C—C2C—C7C—C12C | 36.9 (7) |
C40A—C41A—C42A—C37A | 2.2 (7) | C3C—C2C—C7C—C8C | 37.7 (7) |
C40A—C41A—C42A—C49A | −176.1 (4) | C3C—C2C—C7C—C12C | −143.1 (5) |
O3A—C37A—C42A—C41A | 178.3 (4) | C2C—C7C—C8C—C9C | 178.3 (4) |
O3A—C37A—C42A—C49A | −3.5 (6) | C12C—C7C—C8C—C9C | −1.0 (7) |
C38A—C37A—C42A—C41A | −3.9 (7) | C7C—C8C—C9C—C10C | −1.3 (8) |
C38A—C37A—C42A—C49A | 174.3 (4) | C8C—C9C—C10C—C11C | 2.0 (8) |
C37A—C38A—C43A—C44A | −142.0 (5) | C9C—C10C—C11C—C12C | −0.3 (8) |
C37A—C38A—C43A—C48A | 38.4 (7) | C2C—C7C—C12C—C11C | −176.6 (4) |
C39A—C38A—C43A—C44A | 36.4 (7) | C8C—C7C—C12C—C11C | 2.7 (7) |
C39A—C38A—C43A—C48A | −143.2 (5) | C10C—C11C—C12C—C7C | −2.1 (8) |
C38A—C43A—C44A—C45A | −179.9 (4) | C1C—C6C—C13C—C14C | −48.9 (7) |
C48A—C43A—C44A—C45A | −0.3 (7) | C1C—C6C—C13C—C18C | 131.4 (5) |
C43A—C44A—C45A—C46A | −2.5 (8) | C5C—C6C—C13C—C14C | 131.4 (5) |
C44A—C45A—C46A—C47A | 2.8 (8) | C5C—C6C—C13C—C18C | −48.3 (7) |
C45A—C46A—C47A—C48A | −0.3 (8) | C6C—C13C—C14C—C15C | −178.5 (5) |
C38A—C43A—C48A—C47A | −177.6 (4) | C18C—C13C—C14C—C15C | 1.3 (7) |
C44A—C43A—C48A—C47A | 2.8 (7) | C13C—C14C—C15C—C16C | −0.1 (8) |
C46A—C47A—C48A—C43A | −2.5 (8) | C14C—C15C—C16C—C17C | −1.5 (9) |
C37A—C42A—C49A—C50A | 130.2 (5) | C15C—C16C—C17C—C18C | 1.8 (8) |
C37A—C42A—C49A—C54A | −52.7 (6) | C16C—C17C—C18C—C13C | −0.7 (8) |
C41A—C42A—C49A—C50A | −51.6 (7) | C6C—C13C—C18C—C17C | 178.9 (5) |
C41A—C42A—C49A—C54A | 125.5 (5) | C14C—C13C—C18C—C17C | −0.9 (7) |
C42A—C49A—C50A—C51A | 175.4 (4) | Al3—O2C—C19C—C20C | 76.3 (6) |
C54A—C49A—C50A—C51A | −1.7 (7) | Al3—O2C—C19C—C24C | −104.6 (5) |
C49A—C50A—C51A—C52A | 0.6 (8) | O2C—C19C—C20C—C21C | −179.2 (4) |
C50A—C51A—C52A—C53A | 0.1 (8) | O2C—C19C—C20C—C25C | 1.6 (7) |
C51A—C52A—C53A—C54A | 0.3 (8) | C24C—C19C—C20C—C21C | 1.8 (7) |
C52A—C53A—C54A—C49A | −1.5 (8) | C24C—C19C—C20C—C25C | −177.4 (4) |
C42A—C49A—C54A—C53A | −175.0 (4) | C19C—C20C—C21C—C22C | 0.8 (7) |
C50A—C49A—C54A—C53A | 2.1 (7) | C25C—C20C—C21C—C22C | 180.0 (4) |
Al1—O4A—C55A—C56A | −171.1 (3) | C20C—C21C—C22C—C23C | −2.0 (8) |
O4A—C55A—C56A—C57A | 173.3 (5) | C21C—C22C—C23C—C24C | 0.7 (8) |
C55A—C56A—C57A—C58A | −172.2 (4) | C22C—C23C—C24C—C19C | 1.7 (7) |
C56A—C57A—C58A—C59A | 162.3 (5) | C22C—C23C—C24C—C31C | −177.0 (5) |
C56A—C57A—C58A—C63A | −18.2 (8) | O2C—C19C—C24C—C23C | 177.9 (4) |
C57A—C58A—C59A—C60A | −174.4 (5) | O2C—C19C—C24C—C31C | −3.4 (6) |
C63A—C58A—C59A—C60A | 6.0 (8) | C20C—C19C—C24C—C23C | −3.0 (7) |
C58A—C59A—C60A—C61A | −4.6 (8) | C20C—C19C—C24C—C31C | 175.7 (4) |
C59A—C60A—C61A—C62A | 0.8 (8) | C19C—C20C—C25C—C26C | −141.0 (5) |
C60A—C61A—C62A—C63A | 1.3 (8) | C19C—C20C—C25C—C30C | 37.0 (7) |
C61A—C62A—C63A—C58A | 0.3 (8) | C21C—C20C—C25C—C26C | 39.8 (7) |
C57A—C58A—C63A—C62A | 176.6 (5) | C21C—C20C—C25C—C30C | −142.2 (5) |
C59A—C58A—C63A—C62A | −3.8 (7) | C20C—C25C—C26C—C27C | 178.3 (5) |
O2B—Al2—O1B—C1B | −159.8 (5) | C30C—C25C—C26C—C27C | 0.1 (7) |
O3B—Al2—O1B—C1B | 71.8 (6) | C25C—C26C—C27C—C28C | −2.6 (8) |
O4B—Al2—O1B—C1B | −46.5 (6) | C26C—C27C—C28C—C29C | 2.4 (8) |
O1B—Al2—O2B—C19B | 79.7 (5) | C27C—C28C—C29C—C30C | 0.3 (8) |
O3B—Al2—O2B—C19B | −151.9 (4) | C28C—C29C—C30C—C25C | −2.9 (8) |
O4B—Al2—O2B—C19B | −32.6 (5) | C20C—C25C—C30C—C29C | −175.5 (4) |
O1B—Al2—O3B—C37B | −154.3 (6) | C26C—C25C—C30C—C29C | 2.6 (7) |
O2B—Al2—O3B—C37B | 78.5 (7) | C19C—C24C—C31C—C32C | 131.6 (5) |
O4B—Al2—O3B—C37B | −38.8 (7) | C19C—C24C—C31C—C36C | −51.9 (7) |
O1B—Al2—O4B—C55B | 128.2 (8) | C23C—C24C—C31C—C32C | −49.7 (7) |
O2B—Al2—O4B—C55B | −115.0 (8) | C23C—C24C—C31C—C36C | 126.8 (5) |
O3B—Al2—O4B—C55B | 7.0 (8) | C24C—C31C—C32C—C33C | 176.3 (5) |
Al2—O1B—C1B—C2B | −101.4 (6) | C36C—C31C—C32C—C33C | −0.3 (8) |
Al2—O1B—C1B—C6B | 78.0 (6) | C31C—C32C—C33C—C34C | −1.3 (8) |
O1B—C1B—C2B—C3B | 177.4 (4) | C32C—C33C—C34C—C35C | 1.1 (8) |
O1B—C1B—C2B—C13B | −4.6 (6) | C33C—C34C—C35C—C36C | 0.5 (8) |
C6B—C1B—C2B—C3B | −2.1 (7) | C34C—C35C—C36C—C31C | −2.0 (8) |
C6B—C1B—C2B—C13B | 176.0 (4) | C24C—C31C—C36C—C35C | −174.7 (5) |
C1B—C2B—C3B—C4B | 1.8 (7) | C32C—C31C—C36C—C35C | 1.9 (7) |
C13B—C2B—C3B—C4B | −176.2 (5) | Al3—O3C—C37C—C38C | 75.2 (6) |
C2B—C3B—C4B—C5B | −0.6 (8) | Al3—O3C—C37C—C42C | −105.4 (5) |
C3B—C4B—C5B—C6B | −0.4 (8) | O3C—C37C—C38C—C39C | 180.0 (4) |
C4B—C5B—C6B—C1B | 0.1 (7) | O3C—C37C—C38C—C43C | −0.9 (7) |
C4B—C5B—C6B—C7B | 179.0 (4) | C42C—C37C—C38C—C39C | 0.5 (7) |
O1B—C1B—C6B—C5B | −178.4 (4) | C42C—C37C—C38C—C43C | 179.6 (4) |
O1B—C1B—C6B—C7B | 2.9 (7) | C37C—C38C—C39C—C40C | 0.4 (7) |
C2B—C1B—C6B—C5B | 1.1 (7) | C43C—C38C—C39C—C40C | −178.7 (5) |
C2B—C1B—C6B—C7B | −177.7 (4) | C38C—C39C—C40C—C41C | −0.5 (8) |
C1B—C6B—C7B—C8B | 36.3 (7) | C39C—C40C—C41C—C42C | −0.3 (8) |
C1B—C6B—C7B—C12B | −143.4 (5) | C40C—C41C—C42C—C37C | 1.2 (7) |
C5B—C6B—C7B—C8B | −142.5 (5) | C40C—C41C—C42C—C49C | −178.1 (5) |
C5B—C6B—C7B—C12B | 37.8 (6) | O3C—C37C—C42C—C41C | 179.2 (4) |
C6B—C7B—C8B—C9B | −177.3 (4) | O3C—C37C—C42C—C49C | −1.5 (7) |
C12B—C7B—C8B—C9B | 2.4 (7) | C38C—C37C—C42C—C41C | −1.3 (7) |
C7B—C8B—C9B—C10B | −2.2 (8) | C38C—C37C—C42C—C49C | 178.0 (4) |
C8B—C9B—C10B—C11B | −0.3 (8) | C37C—C38C—C43C—C44C | 41.1 (7) |
C9B—C10B—C11B—C12B | 2.6 (8) | C37C—C38C—C43C—C48C | −138.8 (5) |
C10B—C11B—C12B—C7B | −2.4 (8) | C39C—C38C—C43C—C44C | −139.8 (5) |
C6B—C7B—C12B—C11B | 179.6 (5) | C39C—C38C—C43C—C48C | 40.3 (7) |
C8B—C7B—C12B—C11B | −0.1 (7) | C38C—C43C—C44C—C45C | −177.1 (5) |
C1B—C2B—C13B—C14B | 132.4 (5) | C48C—C43C—C44C—C45C | 2.8 (7) |
C1B—C2B—C13B—C18B | −51.2 (7) | C43C—C44C—C45C—C46C | −1.9 (8) |
C3B—C2B—C13B—C14B | −49.6 (7) | C44C—C45C—C46C—C47C | −0.3 (9) |
C3B—C2B—C13B—C18B | 126.7 (5) | C45C—C46C—C47C—C48C | 1.5 (9) |
C2B—C13B—C14B—C15B | 176.5 (5) | C46C—C47C—C48C—C43C | −0.6 (9) |
C18B—C13B—C14B—C15B | 0.0 (7) | C38C—C43C—C48C—C47C | 178.3 (5) |
C13B—C14B—C15B—C16B | −0.5 (8) | C44C—C43C—C48C—C47C | −1.6 (7) |
C14B—C15B—C16B—C17B | −0.6 (9) | C37C—C42C—C49C—C50C | 135.1 (5) |
C15B—C16B—C17B—C18B | 2.1 (10) | C37C—C42C—C49C—C54C | −47.0 (7) |
C2B—C13B—C18B—C17B | −174.8 (5) | C41C—C42C—C49C—C50C | −45.7 (7) |
C14B—C13B—C18B—C17B | 1.6 (8) | C41C—C42C—C49C—C54C | 132.2 (5) |
C16B—C17B—C18B—C13B | −2.6 (9) | C42C—C49C—C50C—C51C | 178.4 (5) |
Al2—O2B—C19B—C20B | 76.0 (6) | C54C—C49C—C50C—C51C | 0.5 (8) |
Al2—O2B—C19B—C24B | −105.4 (5) | C49C—C50C—C51C—C52C | −1.0 (9) |
O2B—C19B—C20B—C21B | −178.7 (4) | C50C—C51C—C52C—C53C | 0.4 (9) |
O2B—C19B—C20B—C25B | −0.6 (7) | C51C—C52C—C53C—C54C | 0.7 (9) |
C24B—C19B—C20B—C21B | 2.7 (7) | C42C—C49C—C54C—C53C | −177.3 (5) |
C24B—C19B—C20B—C25B | −179.2 (4) | C50C—C49C—C54C—C53C | 0.7 (8) |
C19B—C20B—C21B—C22B | −0.7 (7) | C52C—C53C—C54C—C49C | −1.3 (9) |
C25B—C20B—C21B—C22B | −178.9 (4) | Al3—O4C—C55C—C56C | −174.2 (4) |
C20B—C21B—C22B—C23B | −0.9 (7) | O4C—C55C—C56C—C57C | 170.7 (6) |
C21B—C22B—C23B—C24B | 0.5 (8) | C55C—C56C—C57C—C58C | −178.1 (6) |
C22B—C23B—C24B—C19B | 1.4 (7) | C56C—C57C—C58C—C59C | −13.7 (12) |
C22B—C23B—C24B—C31B | −177.6 (4) | C56C—C57C—C58C—C63C | 155.6 (7) |
O2B—C19B—C24B—C23B | 178.3 (4) | C57C—C58C—C59C—C60C | 172.2 (7) |
O2B—C19B—C24B—C31B | −2.7 (7) | C63C—C58C—C59C—C60C | 2.8 (12) |
C20B—C19B—C24B—C23B | −3.0 (7) | C58C—C59C—C60C—C61C | −1.6 (11) |
C20B—C19B—C24B—C31B | 176.0 (4) | C59C—C60C—C61C—C62C | 3.4 (11) |
C19B—C20B—C25B—C26B | −138.3 (5) | C60C—C61C—C62C—C63C | −6.6 (12) |
C19B—C20B—C25B—C30B | 40.2 (7) | C61C—C62C—C63C—C58C | 8.1 (13) |
C21B—C20B—C25B—C26B | 39.8 (6) | C57C—C58C—C63C—C62C | −175.7 (8) |
C21B—C20B—C25B—C30B | −141.7 (5) | C59C—C58C—C63C—C62C | −6.3 (13) |
C20B—C25B—C26B—C27B | 178.6 (5) |
Experimental details
Crystal data | |
Chemical formula | [Al(C18H13O)3(C9H8O)] |
Mr | 894.99 |
Crystal system, space group | Trigonal, P32 |
Temperature (K) | 160 |
a, c (Å) | 15.7741 (10), 49.394 (5) |
V (Å3) | 10643.7 (14) |
Z | 9 |
Radiation type | Cu Kα |
µ (mm−1) | 0.77 |
Crystal size (mm) | 0.46 × 0.46 × 0.46 |
Data collection | |
Diffractometer | Stoe–Siemens four-circle diffractometer |
Absorption correction | ψ scan (SHELXTL; Sheldrick, 2001) |
Tmin, Tmax | 0.50, 0.70 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 19969, 19761, 11027 |
Rint | 0.042 |
(sin θ/λ)max (Å−1) | 0.600 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.068, 0.228, 1.02 |
No. of reflections | 19761 |
No. of parameters | 1838 |
No. of restraints | 1 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.1038P)2 + 10.8079P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 0.68, −0.34 |
Absolute structure | Flack (1983), 7342 Friedel pairs |
Absolute structure parameter | 0.00 (4) |
Computer programs: DIF4 (Stoe & Cie, 1988), DIF4, SHELXTL (Sheldrick, 2001), SHELXTL and local programs.
Al1—O1A | 1.716 (3) | O1B—C1B | 1.347 (5) |
Al1—O2A | 1.695 (3) | O2B—C19B | 1.349 (5) |
Al1—O3A | 1.707 (3) | O3B—C37B | 1.347 (5) |
Al1—O4A | 1.841 (4) | O4B—C55B | 1.165 (8) |
O1A—C1A | 1.352 (5) | Al3—O1C | 1.700 (3) |
O2A—C19A | 1.336 (5) | Al3—O2C | 1.715 (3) |
O3A—C37A | 1.347 (5) | Al3—O3C | 1.705 (3) |
O4A—C55A | 1.245 (6) | Al3—O4C | 1.834 (4) |
Al2—O1B | 1.698 (3) | O1C—C1C | 1.336 (5) |
Al2—O2B | 1.708 (3) | O2C—C19C | 1.343 (5) |
Al2—O3B | 1.703 (3) | O3C—C37C | 1.340 (5) |
Al2—O4B | 1.830 (4) | O4C—C55C | 1.203 (7) |
O1A—Al1—O2A | 114.51 (16) | O3B—Al2—O4B | 108.97 (18) |
O1A—Al1—O3A | 110.47 (16) | Al2—O1B—C1B | 145.1 (3) |
O1A—Al1—O4A | 106.13 (16) | Al2—O2B—C19B | 136.8 (3) |
O2A—Al1—O3A | 112.80 (17) | Al2—O3B—C37B | 149.5 (3) |
O2A—Al1—O4A | 107.84 (17) | Al2—O4B—C55B | 145.4 (5) |
O3A—Al1—O4A | 104.31 (15) | O1C—Al3—O2C | 111.56 (16) |
Al1—O1A—C1A | 136.6 (3) | O1C—Al3—O3C | 114.11 (17) |
Al1—O2A—C19A | 153.3 (3) | O1C—Al3—O4C | 108.20 (18) |
Al1—O3A—C37A | 141.1 (3) | O2C—Al3—O3C | 111.44 (16) |
Al1—O4A—C55A | 137.3 (3) | O2C—Al3—O4C | 105.07 (16) |
O1B—Al2—O2B | 110.73 (16) | O3C—Al3—O4C | 105.83 (18) |
O1B—Al2—O3B | 113.25 (17) | Al3—O1C—C1C | 149.6 (3) |
O1B—Al2—O4B | 104.29 (17) | Al3—O2C—C19C | 139.8 (3) |
O2B—Al2—O3B | 113.21 (16) | Al3—O3C—C37C | 140.5 (3) |
O2B—Al2—O4B | 105.71 (17) | Al3—O4C—C55C | 140.8 (5) |
While soft organometallic reagents have frequently been employed to effect conjugate addition to α,β-unsaturated ketones, organolithium species have generally been found to be too nucleophilic for this purpose (Roux et al., 1981). Oxophilic Lewis acids in general (see, for example, Volkmann et al., 1983; Yamamoto, 1986), and sterically congested organoaluminium species in particular (Maruoka et al., 1985) have been developed in consequence. More recently, the organoaluminium species methylaluminium bis(di-2,6-tert-butyl-4-alkylphenoxide (alkyl = Me or tBu) have been found to aid conjugate addition to α,β-unsaturated ketones (Shreve et al., 1988; Maruoka et al., 1988). Lately, however, the regioselective conjugate addition of organolithium species to aromatic aldehydes has been effected by the employment of tris(di-2,6-tert-butyl)phenoxyaluminium (Maruoka et al., 1995); it is presumed (Maruoka et al., 1994) that this reaction occurs via a 1:1 complex between the aldehyde and the organoaluminium species. Such adducts of aldehydes have not previously been structurally characterized, although they are known for ketones (Marukoa et al., 1994). We report here the crystal structure of the 1:1 complex, (I), of trans-cinnamaldehyde and the related reagent tris(2,6-diphenylphenoxy)aluminium.
There are three independent molecules in the asymmetric unit, shown in Fig. 1. Differences between them are minor, consisting mainly of slightly different dihedral angles among aromatic ring planes within the aryloxy ligands and somewhat different orientations of the cinnamaldehyde ligand. Dihedral angles between the central and outer rings for the nine independent aryloxy ligands range from 36.3 (2) to 52.4 (2)°. Those between the cinnamaldehyde phenyl ring and its corresponding chain substituent are 18.3 (5), 19.6 (5) and 22.6 (5)° in the three independent molecules.
Aluminium has a typical tetrahedral coordination, the range of O–Al–O bond angles being 104.31 (15)–114.51 (16)°. Angles at O atoms are generally rather wide, ranging from 136.6 (3) to 153.3 (3)° for the aryloxy ligands and from 137.3 (3) to 145.4 (5)° for cinnamaldehyde, presumably because of the steric congestion. The only other reported structure of a complex of the type Al(RCHO)(OR')3 has the same aryloxy ligands, together with benzaldehyde, and here the angles at oxygen are similar: 136.1, 144.1, 149.6, and 135.7°; the structure has not been published in a journal, but is deposited in the Cambridge Structural Database (CSD refcode QULSUQ; Saito et al., 2001). The CSD (Allen, 2002) contains only three other complexes of aluminium with aldehyde ligands (Power et al., 1990; Ko et al., 2000; Liu et al., 2002). Al—O(aldehyde) distances range from 1.856 to 2.018 Å, because Al is variously four- or five-coordinate; Al—O—C angles at the aldehyde O atom lie within the relatively small range 127.1–135.7°.
Ignoring the cinnamaldehyde ligand, each of the independent molecules has approximate threefold rotation symmetry, with the aromatic substituents arranged like three propeller blades; in each case, the approximate rotation axis lies along the crystallographic c axis (Fig. 2). Indeed, the structure has a high degree of pseudosymmetry. The three independent molecules have very similar orientations, the main differences being in the disposition of the cinnamaldehyde ligand. Moreover, the cluster of three molecules shown in Fig. 2 has approximate 32 screw-axis symmetry within itself (and continuing to clusters related by genuine crystallographic symmetry), the approximate screw translation being one-ninth of the unit cell c axis. Propellers are chiral, and all the molecules in the crystal structure have the same chirality. The space group itself is one of an enantiomorphous pair (together with its opposite hand, P31), and the chirality of this particular crystal has been established by refinement of the Flack (1983) parameter. It is likely, however, that the sample as a whole is racemic, consisting of crystals of opposite chirality in equal amounts.