Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025243/fl6121sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025243/fl6121Isup2.hkl |
CCDC reference: 255430
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXM (Schneider & Sheldrick, 2002); program(s) used to refine structure: SHELXH97 (Sheldrick, 1997); molecular graphics: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
[Al(C14H9N2O2)3]0.167H2O | F(000) = 4604 |
Mr = 741.68 | Dx = 1.345 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 1889 reflections |
a = 15.3472 (11) Å | θ = 2.2–17.7° |
b = 19.6520 (14) Å | µ = 0.11 mm−1 |
c = 36.444 (3) Å | T = 100 K |
β = 91.8281 (17)° | Block, colourless |
V = 10986.0 (13) Å3 | 0.21 × 0.16 × 0.16 mm |
Z = 12 |
Bruker SMART1000 CCD diffractometer | 15811 independent reflections |
Radiation source: fine-focus sealed tube | 6575 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.258 |
Detector resolution: 0 pixels mm-1 | θmax = 23.3°, θmin = 1.1° |
φ and ω scans | h = −17→17 |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | k = −21→21 |
Tmin = 0.814, Tmax = 0.980 | l = −40→40 |
93111 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.074 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.235 | w = 1/[σ2(Fo2) + (0.0935P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max < 0.001 |
15811 reflections | Δρmax = 0.50 e Å−3 |
1556 parameters | Δρmin = −0.44 e Å−3 |
227 restraints | Extinction correction: SHELXH97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00096 (11) |
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 | Occ. (<1) | |
Al1 | 0.24893 (13) | 0.03188 (11) | 0.12039 (6) | 0.0319 (6) | |
O1A | 0.3478 (3) | 0.0373 (2) | 0.09390 (11) | 0.0349 (12) | |
C2A | 0.4324 (4) | 0.0409 (3) | 0.10155 (18) | 0.0295 (17) | |
C3A | 0.4896 (4) | 0.0366 (3) | 0.07232 (18) | 0.0304 (17) | |
H3A | 0.4672 | 0.0289 | 0.0481 | 0.036* | |
C4A | 0.5782 (4) | 0.0436 (3) | 0.07864 (19) | 0.0326 (18) | |
H4A | 0.6161 | 0.0400 | 0.0586 | 0.039* | |
C5A | 0.6134 (4) | 0.0559 (3) | 0.11378 (19) | 0.0342 (18) | |
H5A | 0.6745 | 0.0611 | 0.1177 | 0.041* | |
C6A | 0.5581 (4) | 0.0602 (3) | 0.14264 (19) | 0.0340 (18) | |
H6A | 0.5813 | 0.0690 | 0.1666 | 0.041* | |
C7A | 0.4683 (4) | 0.0520 (3) | 0.13713 (18) | 0.0266 (17) | |
C8A | 0.4100 (5) | 0.0546 (3) | 0.16724 (18) | 0.0305 (17) | |
O9A | 0.4404 (3) | 0.0708 (2) | 0.20169 (12) | 0.0318 (12) | |
C10A | 0.3656 (5) | 0.0685 (4) | 0.22201 (19) | 0.0358 (19) | |
N11A | 0.2975 (4) | 0.0529 (3) | 0.20238 (15) | 0.0359 (15) | |
N12A | 0.3259 (4) | 0.0438 (3) | 0.16628 (14) | 0.0340 (15) | |
C13A | 0.3714 (5) | 0.0838 (3) | 0.26113 (18) | 0.0344 (18) | |
C14A | 0.2949 (5) | 0.0885 (3) | 0.28004 (19) | 0.0365 (19) | |
H14A | 0.2403 | 0.0831 | 0.2674 | 0.044* | |
C15A | 0.2979 (5) | 0.1012 (3) | 0.31760 (19) | 0.0390 (19) | |
H15A | 0.2454 | 0.1049 | 0.3306 | 0.047* | |
C16A | 0.3780 (5) | 0.1085 (4) | 0.3360 (2) | 0.049 (2) | |
H16A | 0.3805 | 0.1160 | 0.3618 | 0.059* | |
C17A | 0.4529 (5) | 0.1049 (4) | 0.3170 (2) | 0.055 (2) | |
H17A | 0.5073 | 0.1113 | 0.3297 | 0.066* | |
C18A | 0.4519 (5) | 0.0922 (4) | 0.2796 (2) | 0.048 (2) | |
H18A | 0.5047 | 0.0893 | 0.2668 | 0.057* | |
O1B | 0.1755 (3) | 0.0351 (2) | 0.08058 (11) | 0.0311 (11) | |
C2B | 0.1264 (5) | 0.0809 (4) | 0.0637 (2) | 0.0406 (16) | |
C3B | 0.0712 (5) | 0.0604 (4) | 0.0342 (2) | 0.0558 (17) | |
H3B | 0.0686 | 0.0138 | 0.0273 | 0.067* | |
C4B | 0.0210 (6) | 0.1075 (4) | 0.0153 (3) | 0.0761 (19) | |
H4B | −0.0148 | 0.0931 | −0.0050 | 0.091* | |
C5B | 0.0216 (6) | 0.1762 (4) | 0.0254 (3) | 0.085 (2) | |
H5B | −0.0139 | 0.2082 | 0.0123 | 0.102* | |
C6B | 0.0744 (6) | 0.1970 (4) | 0.0547 (2) | 0.078 (2) | |
H6B | 0.0756 | 0.2435 | 0.0618 | 0.093* | |
C7B | 0.1257 (5) | 0.1497 (4) | 0.0737 (2) | 0.0459 (18) | |
C8B | 0.1809 (5) | 0.1710 (4) | 0.1036 (2) | 0.0370 (19) | |
O9B | 0.1789 (3) | 0.2365 (2) | 0.11569 (16) | 0.0520 (15) | |
C10B | 0.2394 (6) | 0.2369 (4) | 0.1445 (2) | 0.047 (2) | |
N11B | 0.2745 (4) | 0.1783 (3) | 0.14967 (16) | 0.0482 (18) | |
N12B | 0.2370 (4) | 0.1352 (3) | 0.12328 (15) | 0.0366 (15) | |
C13B | 0.2687 (10) | 0.2970 (6) | 0.1655 (4) | 0.048 (4) | 0.60 |
C14B | 0.3405 (9) | 0.2980 (6) | 0.1899 (3) | 0.055 (3) | 0.60 |
H14B | 0.3714 | 0.2570 | 0.1950 | 0.066* | 0.60 |
C15B | 0.3674 (10) | 0.3582 (6) | 0.2067 (4) | 0.061 (3) | 0.60 |
H15B | 0.4173 | 0.3592 | 0.2228 | 0.073* | 0.60 |
C16B | 0.3196 (9) | 0.4170 (7) | 0.1994 (4) | 0.057 (3) | 0.60 |
H16B | 0.3359 | 0.4580 | 0.2116 | 0.068* | 0.60 |
C17B | 0.2484 (10) | 0.4177 (7) | 0.1747 (4) | 0.054 (3) | 0.60 |
H17B | 0.2176 | 0.4586 | 0.1694 | 0.065* | 0.60 |
C18B | 0.2239 (11) | 0.3567 (6) | 0.1581 (4) | 0.048 (3) | 0.60 |
H18B | 0.1753 | 0.3560 | 0.1413 | 0.058* | 0.60 |
C20B | 0.2403 (16) | 0.3063 (7) | 0.1589 (6) | 0.042 (4) | 0.40 |
C21B | 0.2839 (12) | 0.3100 (10) | 0.1927 (5) | 0.050 (4) | 0.40 |
H21B | 0.3011 | 0.2692 | 0.2048 | 0.060* | 0.40 |
C22B | 0.3029 (13) | 0.3721 (9) | 0.2090 (5) | 0.050 (4) | 0.40 |
H22B | 0.3337 | 0.3747 | 0.2320 | 0.061* | 0.40 |
C23B | 0.2751 (15) | 0.4306 (11) | 0.1905 (5) | 0.048 (4) | 0.40 |
H23B | 0.2845 | 0.4736 | 0.2019 | 0.057* | 0.40 |
C24B | 0.2341 (13) | 0.4285 (11) | 0.1560 (5) | 0.046 (4) | 0.40 |
H24B | 0.2199 | 0.4693 | 0.1431 | 0.055* | 0.40 |
C25B | 0.2143 (14) | 0.3652 (8) | 0.1408 (5) | 0.039 (4) | 0.40 |
H25B | 0.1829 | 0.3624 | 0.1179 | 0.047* | 0.40 |
O1C | 0.2509 (3) | −0.0601 (2) | 0.12357 (12) | 0.0370 (12) | |
C2C | 0.2200 (4) | −0.1060 (4) | 0.14624 (19) | 0.0340 (18) | |
C3C | 0.2485 (5) | −0.1730 (4) | 0.1435 (2) | 0.042 (2) | |
H3C | 0.2894 | −0.1850 | 0.1256 | 0.050* | |
C4C | 0.2174 (5) | −0.2220 (4) | 0.1668 (2) | 0.051 (2) | |
H4C | 0.2379 | −0.2674 | 0.1646 | 0.061* | |
C5C | 0.1573 (5) | −0.2072 (4) | 0.1932 (2) | 0.050 (2) | |
H5C | 0.1369 | −0.2420 | 0.2088 | 0.059* | |
C6C | 0.1275 (5) | −0.1412 (4) | 0.19648 (19) | 0.043 (2) | |
H6C | 0.0858 | −0.1302 | 0.2143 | 0.051* | |
C7C | 0.1598 (4) | −0.0900 (4) | 0.17304 (18) | 0.0320 (18) | |
C8C | 0.1310 (4) | −0.0215 (4) | 0.17634 (18) | 0.0303 (18) | |
O9C | 0.0760 (3) | −0.0017 (2) | 0.20331 (11) | 0.0322 (12) | |
C10C | 0.0671 (4) | 0.0667 (4) | 0.19816 (17) | 0.0272 (17) | |
N11C | 0.1091 (3) | 0.0887 (3) | 0.16994 (15) | 0.0327 (14) | |
N12C | 0.1505 (3) | 0.0306 (3) | 0.15599 (14) | 0.0299 (14) | |
C13C | 0.0171 (4) | 0.1082 (4) | 0.22300 (18) | 0.0309 (18) | |
C14C | 0.0310 (4) | 0.1778 (4) | 0.22441 (18) | 0.0384 (19) | |
H14C | 0.0727 | 0.1980 | 0.2091 | 0.046* | |
C15C | −0.0164 (5) | 0.2184 (4) | 0.24831 (19) | 0.045 (2) | |
H15C | −0.0067 | 0.2661 | 0.2497 | 0.054* | |
C16C | −0.0780 (4) | 0.1873 (4) | 0.26994 (19) | 0.048 (2) | |
H16C | −0.1116 | 0.2143 | 0.2858 | 0.057* | |
C17C | −0.0910 (4) | 0.1177 (4) | 0.26873 (19) | 0.044 (2) | |
H17C | −0.1325 | 0.0973 | 0.2841 | 0.053* | |
C18C | −0.0437 (4) | 0.0775 (4) | 0.24507 (18) | 0.0372 (19) | |
H18C | −0.0528 | 0.0297 | 0.2441 | 0.045* | |
Al2 | 0.76153 (13) | 0.92943 (10) | 0.21960 (5) | 0.0287 (5) | |
O1D | 0.8286 (3) | 0.9341 (2) | 0.26157 (12) | 0.0325 (12) | |
C2D | 0.8662 (5) | 0.8917 (4) | 0.2846 (2) | 0.0397 (17) | |
C3D | 0.9040 (5) | 0.9159 (4) | 0.31784 (19) | 0.0474 (19) | |
H3D | 0.9022 | 0.9632 | 0.3232 | 0.057* | |
C4D | 0.9436 (5) | 0.8720 (4) | 0.3427 (2) | 0.070 (2) | |
H4D | 0.9685 | 0.8897 | 0.3649 | 0.084* | |
C5D | 0.9479 (6) | 0.8024 (4) | 0.3361 (2) | 0.076 (2) | |
H5D | 0.9745 | 0.7727 | 0.3537 | 0.092* | |
C6D | 0.9127 (5) | 0.7770 (4) | 0.3035 (2) | 0.063 (2) | |
H6D | 0.9160 | 0.7297 | 0.2983 | 0.076* | |
C7D | 0.8722 (5) | 0.8212 (4) | 0.2781 (2) | 0.0402 (17) | |
C8D | 0.8300 (4) | 0.7949 (4) | 0.2450 (2) | 0.0320 (18) | |
O9D | 0.8395 (3) | 0.7281 (2) | 0.23500 (12) | 0.0331 (12) | |
C10D | 0.7911 (4) | 0.7231 (4) | 0.20309 (19) | 0.0277 (17) | |
N11D | 0.7547 (3) | 0.7796 (3) | 0.19350 (14) | 0.0283 (14) | |
N12D | 0.7803 (3) | 0.8268 (3) | 0.22104 (15) | 0.0277 (14) | |
C13D | 0.7837 (4) | 0.6590 (3) | 0.1840 (2) | 0.0306 (18) | |
C14D | 0.7487 (4) | 0.6573 (4) | 0.1483 (2) | 0.0376 (19) | |
H14D | 0.7337 | 0.6987 | 0.1362 | 0.045* | |
C15D | 0.7357 (5) | 0.5961 (4) | 0.1302 (2) | 0.046 (2) | |
H15D | 0.7119 | 0.5956 | 0.1058 | 0.055* | |
C16D | 0.7573 (5) | 0.5358 (4) | 0.1477 (2) | 0.049 (2) | |
H16D | 0.7479 | 0.4937 | 0.1354 | 0.059* | |
C17D | 0.7928 (5) | 0.5367 (4) | 0.1834 (2) | 0.042 (2) | |
H17D | 0.8087 | 0.4951 | 0.1951 | 0.050* | |
C18D | 0.8052 (4) | 0.5978 (4) | 0.20177 (19) | 0.0339 (18) | |
H18D | 0.8281 | 0.5982 | 0.2263 | 0.041* | |
O1E | 0.7570 (3) | 1.0210 (2) | 0.21327 (12) | 0.0308 (11) | |
C2E | 0.7858 (4) | 1.0637 (4) | 0.18838 (18) | 0.0290 (17) | |
C3E | 0.7515 (4) | 1.1302 (4) | 0.18683 (19) | 0.0369 (19) | |
H3E | 0.7098 | 1.1438 | 0.2041 | 0.044* | |
C4E | 0.7777 (5) | 1.1756 (4) | 0.1606 (2) | 0.044 (2) | |
H4E | 0.7528 | 1.2199 | 0.1598 | 0.053* | |
C5E | 0.8391 (5) | 1.1582 (4) | 0.1357 (2) | 0.046 (2) | |
H5E | 0.8574 | 1.1907 | 0.1183 | 0.055* | |
C6E | 0.8741 (4) | 1.0942 (4) | 0.13600 (18) | 0.0343 (18) | |
H6E | 0.9161 | 1.0821 | 0.1186 | 0.041* | |
C7E | 0.8476 (4) | 1.0463 (3) | 0.16233 (17) | 0.0267 (17) | |
C8E | 0.8802 (4) | 0.9780 (4) | 0.16228 (18) | 0.0298 (17) | |
O9E | 0.9321 (3) | 0.9564 (2) | 0.13528 (11) | 0.0293 (11) | |
C10E | 0.9437 (4) | 0.8877 (4) | 0.14354 (18) | 0.0287 (17) | |
N11E | 0.9072 (3) | 0.8709 (3) | 0.17332 (15) | 0.0299 (14) | |
N12E | 0.8651 (3) | 0.9294 (3) | 0.18574 (14) | 0.0281 (14) | |
C13E | 0.9892 (4) | 0.8456 (4) | 0.11799 (18) | 0.0318 (18) | |
C14E | 1.0430 (4) | 0.8736 (4) | 0.09193 (18) | 0.0357 (19) | |
H14E | 1.0529 | 0.9212 | 0.0911 | 0.043* | |
C15E | 1.0822 (4) | 0.8302 (5) | 0.0670 (2) | 0.048 (2) | |
H15E | 1.1198 | 0.8487 | 0.0493 | 0.057* | |
C16E | 1.0674 (5) | 0.7608 (5) | 0.0675 (2) | 0.052 (2) | |
H16E | 1.0934 | 0.7321 | 0.0500 | 0.063* | |
C17E | 1.0146 (5) | 0.7333 (4) | 0.0938 (2) | 0.048 (2) | |
H17E | 1.0055 | 0.6855 | 0.0946 | 0.058* | |
C18E | 0.9744 (5) | 0.7756 (4) | 0.11913 (19) | 0.041 (2) | |
H18E | 0.9374 | 0.7569 | 0.1369 | 0.050* | |
O1F | 0.6589 (3) | 0.9243 (2) | 0.24326 (11) | 0.0284 (11) | |
C2F | 0.5759 (4) | 0.9157 (3) | 0.23390 (18) | 0.0250 (16) | |
C3F | 0.5134 (4) | 0.9201 (3) | 0.26140 (18) | 0.0314 (18) | |
H3F | 0.5314 | 0.9308 | 0.2859 | 0.038* | |
C4F | 0.4267 (4) | 0.9087 (4) | 0.2529 (2) | 0.0391 (19) | |
H4F | 0.3858 | 0.9114 | 0.2718 | 0.047* | |
C5F | 0.3966 (4) | 0.8935 (4) | 0.2172 (2) | 0.042 (2) | |
H5F | 0.3365 | 0.8851 | 0.2121 | 0.051* | |
C6F | 0.4556 (4) | 0.8910 (4) | 0.18979 (19) | 0.0387 (19) | |
H6F | 0.4361 | 0.8821 | 0.1653 | 0.046* | |
C7F | 0.5451 (4) | 0.9017 (3) | 0.19778 (18) | 0.0266 (16) | |
C8F | 0.6077 (5) | 0.9002 (3) | 0.16891 (18) | 0.0290 (17) | |
O9F | 0.5816 (3) | 0.8858 (2) | 0.13399 (12) | 0.0307 (11) | |
C10F | 0.6575 (5) | 0.8901 (3) | 0.11503 (18) | 0.0316 (18) | |
N11F | 0.7243 (4) | 0.9049 (3) | 0.13623 (14) | 0.0278 (14) | |
N12F | 0.6912 (3) | 0.9114 (2) | 0.17175 (13) | 0.0234 (13) | |
C13F | 0.6572 (4) | 0.8806 (3) | 0.07569 (18) | 0.0311 (18) | |
C14F | 0.7346 (5) | 0.8796 (3) | 0.05713 (17) | 0.0392 (19) | |
H14F | 0.7886 | 0.8819 | 0.0706 | 0.047* | |
C15F | 0.7342 (5) | 0.8751 (3) | 0.01894 (17) | 0.045 (2) | |
H15F | 0.7876 | 0.8743 | 0.0065 | 0.054* | |
C16F | 0.6564 (6) | 0.8719 (4) | −0.0005 (2) | 0.057 (2) | |
H16F | 0.6557 | 0.8707 | −0.0266 | 0.068* | |
C17F | 0.5791 (6) | 0.8705 (4) | 0.01780 (19) | 0.053 (2) | |
H17F | 0.5257 | 0.8662 | 0.0041 | 0.064* | |
C18F | 0.5777 (5) | 0.8753 (3) | 0.05572 (18) | 0.042 (2) | |
H18F | 0.5240 | 0.8749 | 0.0680 | 0.050* | |
Al3 | 0.25805 (14) | 0.52862 (10) | 0.03267 (6) | 0.0353 (6) | |
O1G | 0.3309 (3) | 0.5168 (2) | 0.07212 (13) | 0.0356 (12) | |
C2G | 0.3631 (5) | 0.5550 (4) | 0.0987 (2) | 0.0371 (19) | |
C3G | 0.4068 (5) | 0.5242 (4) | 0.1287 (2) | 0.048 (2) | |
H3G | 0.4114 | 0.4761 | 0.1296 | 0.058* | |
C4G | 0.4431 (5) | 0.5626 (4) | 0.1569 (2) | 0.061 (3) | |
H4G | 0.4706 | 0.5402 | 0.1773 | 0.074* | |
C5G | 0.4406 (5) | 0.6333 (4) | 0.1563 (2) | 0.063 (3) | |
H5G | 0.4671 | 0.6591 | 0.1757 | 0.076* | |
C6G | 0.3990 (5) | 0.6655 (4) | 0.1270 (2) | 0.047 (2) | |
H6G | 0.3964 | 0.7138 | 0.1260 | 0.056* | |
C7G | 0.3604 (4) | 0.6262 (4) | 0.09844 (19) | 0.0332 (18) | |
C8G | 0.3154 (4) | 0.6598 (3) | 0.06852 (19) | 0.0280 (17) | |
O9G | 0.3250 (3) | 0.7276 (2) | 0.06222 (12) | 0.0302 (11) | |
C10G | 0.2738 (4) | 0.7395 (3) | 0.03129 (18) | 0.0280 (17) | |
N11G | 0.2360 (3) | 0.6849 (3) | 0.01929 (14) | 0.0298 (14) | |
N12G | 0.2636 (3) | 0.6327 (3) | 0.04347 (15) | 0.0275 (14) | |
C13G | 0.2687 (4) | 0.8077 (3) | 0.01614 (18) | 0.0272 (17) | |
C14G | 0.2297 (4) | 0.8163 (3) | −0.01845 (19) | 0.0374 (19) | |
H14G | 0.2110 | 0.7779 | −0.0324 | 0.045* | |
C15G | 0.2185 (5) | 0.8811 (4) | −0.0323 (2) | 0.047 (2) | |
H15G | 0.1930 | 0.8872 | −0.0562 | 0.056* | |
C16G | 0.2440 (5) | 0.9374 (4) | −0.0118 (2) | 0.042 (2) | |
H16G | 0.2341 | 0.9819 | −0.0213 | 0.050* | |
C17G | 0.2841 (4) | 0.9286 (4) | 0.0225 (2) | 0.0361 (19) | |
H17G | 0.3032 | 0.9670 | 0.0364 | 0.043* | |
C18G | 0.2959 (4) | 0.8638 (4) | 0.03623 (18) | 0.0346 (18) | |
H18G | 0.3231 | 0.8576 | 0.0598 | 0.042* | |
O1H | 0.2659 (3) | 0.4412 (2) | 0.01677 (13) | 0.0371 (12) | |
C2H | 0.3122 (5) | 0.4070 (4) | −0.0070 (2) | 0.0386 (19) | |
C3H | 0.2945 (5) | 0.3369 (3) | −0.01314 (19) | 0.0378 (19) | |
H3H | 0.2489 | 0.3148 | −0.0007 | 0.045* | |
C4H | 0.3446 (5) | 0.3015 (4) | −0.0373 (2) | 0.044 (2) | |
H4H | 0.3326 | 0.2546 | −0.0411 | 0.053* | |
C5H | 0.4116 (5) | 0.3308 (4) | −0.0565 (2) | 0.047 (2) | |
H5H | 0.4449 | 0.3045 | −0.0729 | 0.057* | |
C6H | 0.4285 (5) | 0.3983 (3) | −0.05131 (19) | 0.0388 (19) | |
H6H | 0.4740 | 0.4193 | −0.0643 | 0.047* | |
C7H | 0.3798 (4) | 0.4368 (3) | −0.02723 (18) | 0.0320 (18) | |
C8H | 0.3954 (4) | 0.5083 (3) | −0.02298 (18) | 0.0277 (17) | |
O9H | 0.4528 (3) | 0.5415 (2) | −0.04372 (12) | 0.0301 (11) | |
C10H | 0.4468 (4) | 0.6088 (3) | −0.03278 (19) | 0.0296 (17) | |
N11H | 0.3915 (3) | 0.6161 (3) | −0.00740 (15) | 0.0321 (15) | |
N12H | 0.3573 (3) | 0.5504 (3) | −0.00067 (15) | 0.0308 (14) | |
C13H | 0.4964 (4) | 0.6605 (3) | −0.05019 (17) | 0.0277 (17) | |
C14H | 0.4643 (5) | 0.7263 (3) | −0.05072 (18) | 0.0367 (19) | |
H14H | 0.4104 | 0.7361 | −0.0398 | 0.044* | |
C15H | 0.5106 (5) | 0.7783 (4) | −0.06717 (18) | 0.040 (2) | |
H15H | 0.4883 | 0.8234 | −0.0680 | 0.048* | |
C16H | 0.5898 (5) | 0.7632 (4) | −0.08231 (19) | 0.045 (2) | |
H16H | 0.6230 | 0.7984 | −0.0930 | 0.055* | |
C17H | 0.6211 (5) | 0.6977 (4) | −0.08209 (19) | 0.042 (2) | |
H17H | 0.6750 | 0.6880 | −0.0930 | 0.051* | |
C18H | 0.5751 (4) | 0.6459 (4) | −0.06623 (17) | 0.0339 (18) | |
H18H | 0.5970 | 0.6006 | −0.0662 | 0.041* | |
O1I | 0.1615 (3) | 0.5147 (2) | 0.05943 (12) | 0.0383 (13) | |
C2I | 0.0796 (4) | 0.5362 (3) | 0.0573 (2) | 0.0338 (18) | |
C3I | 0.0257 (5) | 0.5260 (3) | 0.08741 (19) | 0.0352 (19) | |
H3I | 0.0489 | 0.5044 | 0.1089 | 0.042* | |
C4I | −0.0594 (5) | 0.5466 (4) | 0.0862 (2) | 0.039 (2) | |
H4I | −0.0948 | 0.5389 | 0.1067 | 0.047* | |
C5I | −0.0948 (5) | 0.5787 (4) | 0.0550 (2) | 0.0389 (19) | |
H5I | −0.1537 | 0.5935 | 0.0547 | 0.047* | |
C6I | −0.0453 (4) | 0.5892 (3) | 0.02509 (19) | 0.0368 (19) | |
H6I | −0.0703 | 0.6101 | 0.0037 | 0.044* | |
C7I | 0.0427 (4) | 0.5690 (3) | 0.02581 (18) | 0.0286 (17) | |
C8I | 0.0958 (4) | 0.5767 (3) | −0.0054 (2) | 0.0302 (17) | |
O9I | 0.0640 (3) | 0.6054 (2) | −0.03635 (13) | 0.0334 (12) | |
C10I | 0.1332 (5) | 0.6035 (3) | −0.06020 (19) | 0.0319 (18) | |
N11I | 0.2016 (4) | 0.5765 (3) | −0.04428 (16) | 0.0336 (15) | |
N12I | 0.1771 (3) | 0.5584 (3) | −0.00900 (14) | 0.0297 (14) | |
C13I | 0.1214 (5) | 0.6304 (3) | −0.09687 (19) | 0.0337 (18) | |
C14I | 0.1942 (5) | 0.6335 (3) | −0.11875 (19) | 0.0375 (19) | |
H14I | 0.2500 | 0.6209 | −0.1090 | 0.045* | |
C15I | 0.1845 (5) | 0.6552 (3) | −0.15494 (19) | 0.0366 (19) | |
H15I | 0.2336 | 0.6559 | −0.1701 | 0.044* | |
C16I | 0.1040 (5) | 0.6756 (4) | −0.1690 (2) | 0.043 (2) | |
H16I | 0.0979 | 0.6910 | −0.1937 | 0.052* | |
C17I | 0.0326 (5) | 0.6736 (4) | −0.1469 (2) | 0.049 (2) | |
H17I | −0.0228 | 0.6883 | −0.1562 | 0.059* | |
C18I | 0.0415 (5) | 0.6502 (4) | −0.1109 (2) | 0.040 (2) | |
H18I | −0.0081 | 0.6480 | −0.0960 | 0.048* | |
O1W | 0.1540 (7) | 0.3700 (5) | 0.0686 (3) | 0.055 (3) | 0.50 |
H1A | 0.179 (9) | 0.355 (4) | 0.050 (2) | 0.067* | 0.50 |
H1B | 0.160 (8) | 0.4125 (8) | 0.0679 (11) | 0.067* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0275 (12) | 0.0384 (14) | 0.0301 (13) | −0.0032 (11) | 0.0066 (10) | −0.0036 (10) |
O1A | 0.025 (3) | 0.052 (3) | 0.028 (3) | −0.004 (2) | 0.006 (2) | −0.010 (2) |
C2A | 0.029 (4) | 0.030 (4) | 0.031 (5) | −0.001 (3) | 0.013 (4) | 0.005 (3) |
C3A | 0.037 (5) | 0.030 (4) | 0.025 (4) | −0.002 (4) | 0.011 (4) | 0.001 (3) |
C4A | 0.031 (5) | 0.033 (5) | 0.035 (5) | 0.005 (3) | 0.015 (4) | 0.001 (4) |
C5A | 0.030 (4) | 0.031 (4) | 0.042 (5) | 0.002 (3) | 0.007 (4) | 0.004 (4) |
C6A | 0.029 (4) | 0.035 (5) | 0.038 (5) | 0.002 (4) | 0.000 (4) | −0.001 (4) |
C7A | 0.034 (4) | 0.020 (4) | 0.027 (4) | 0.003 (3) | 0.005 (4) | −0.002 (3) |
C8A | 0.036 (5) | 0.031 (4) | 0.024 (4) | 0.000 (4) | 0.003 (4) | −0.002 (3) |
O9A | 0.026 (3) | 0.041 (3) | 0.028 (3) | −0.001 (2) | 0.001 (2) | −0.005 (2) |
C10A | 0.033 (5) | 0.042 (5) | 0.033 (5) | 0.002 (4) | 0.014 (4) | −0.002 (4) |
N11A | 0.034 (4) | 0.051 (4) | 0.023 (4) | −0.002 (3) | 0.005 (3) | −0.003 (3) |
N12A | 0.029 (4) | 0.047 (4) | 0.026 (4) | 0.001 (3) | 0.009 (3) | −0.007 (3) |
C13A | 0.035 (5) | 0.040 (5) | 0.028 (4) | −0.001 (4) | 0.003 (4) | −0.006 (4) |
C14A | 0.044 (5) | 0.031 (4) | 0.035 (5) | −0.001 (4) | 0.014 (4) | −0.007 (4) |
C15A | 0.047 (5) | 0.038 (5) | 0.032 (5) | 0.001 (4) | 0.014 (4) | −0.004 (4) |
C16A | 0.064 (6) | 0.051 (6) | 0.031 (5) | 0.012 (5) | 0.005 (5) | −0.009 (4) |
C17A | 0.050 (5) | 0.077 (7) | 0.037 (5) | 0.010 (5) | −0.001 (4) | −0.010 (5) |
C18A | 0.045 (5) | 0.062 (6) | 0.037 (5) | 0.006 (4) | 0.006 (4) | −0.015 (4) |
O1B | 0.033 (3) | 0.032 (3) | 0.028 (3) | 0.000 (2) | 0.002 (2) | −0.006 (2) |
C2B | 0.035 (4) | 0.039 (3) | 0.048 (4) | −0.003 (3) | −0.005 (3) | 0.002 (3) |
C3B | 0.053 (4) | 0.045 (3) | 0.068 (4) | −0.002 (3) | −0.022 (3) | 0.001 (3) |
C4B | 0.078 (4) | 0.053 (4) | 0.094 (4) | 0.001 (4) | −0.042 (3) | −0.001 (4) |
C5B | 0.090 (4) | 0.053 (4) | 0.107 (5) | 0.008 (4) | −0.045 (4) | 0.000 (4) |
C6B | 0.085 (5) | 0.047 (4) | 0.099 (5) | 0.010 (4) | −0.036 (4) | −0.005 (4) |
C7B | 0.043 (4) | 0.033 (4) | 0.062 (5) | 0.001 (3) | −0.001 (4) | −0.002 (3) |
C8B | 0.042 (5) | 0.025 (5) | 0.046 (5) | −0.007 (4) | 0.019 (4) | −0.010 (4) |
O9B | 0.052 (4) | 0.035 (4) | 0.070 (4) | −0.010 (3) | 0.027 (3) | −0.014 (3) |
C10B | 0.065 (6) | 0.040 (6) | 0.038 (5) | −0.021 (5) | 0.036 (5) | −0.014 (4) |
N11B | 0.069 (5) | 0.045 (5) | 0.032 (4) | −0.030 (4) | 0.014 (3) | −0.020 (3) |
N12B | 0.036 (4) | 0.049 (4) | 0.026 (4) | −0.020 (3) | 0.012 (3) | −0.006 (3) |
C13B | 0.070 (9) | 0.038 (6) | 0.040 (7) | −0.028 (6) | 0.032 (6) | −0.017 (6) |
C14B | 0.076 (8) | 0.046 (6) | 0.044 (7) | −0.026 (6) | 0.029 (6) | −0.013 (5) |
C15B | 0.084 (8) | 0.055 (7) | 0.045 (7) | −0.025 (6) | 0.022 (6) | −0.022 (6) |
C16B | 0.082 (8) | 0.045 (6) | 0.045 (7) | −0.031 (6) | 0.031 (6) | −0.030 (6) |
C17B | 0.075 (8) | 0.044 (6) | 0.046 (8) | −0.022 (6) | 0.034 (6) | −0.023 (6) |
C18B | 0.065 (7) | 0.041 (6) | 0.041 (7) | −0.025 (6) | 0.032 (6) | −0.019 (6) |
C20B | 0.036 (9) | 0.047 (8) | 0.045 (9) | −0.004 (8) | 0.021 (7) | −0.014 (7) |
C21B | 0.050 (9) | 0.053 (8) | 0.048 (8) | −0.001 (8) | 0.016 (8) | −0.012 (7) |
C22B | 0.052 (9) | 0.060 (9) | 0.040 (8) | 0.003 (8) | 0.008 (8) | −0.016 (7) |
C23B | 0.045 (9) | 0.055 (8) | 0.043 (9) | 0.006 (8) | 0.006 (8) | −0.020 (7) |
C24B | 0.038 (8) | 0.053 (8) | 0.047 (9) | 0.002 (7) | 0.007 (8) | −0.019 (7) |
C25B | 0.029 (8) | 0.044 (9) | 0.046 (9) | 0.005 (7) | 0.021 (8) | −0.020 (7) |
O1C | 0.038 (3) | 0.038 (3) | 0.036 (3) | 0.000 (2) | 0.006 (2) | 0.000 (2) |
C2C | 0.031 (4) | 0.042 (5) | 0.029 (4) | −0.004 (4) | −0.001 (4) | −0.006 (4) |
C3C | 0.042 (5) | 0.037 (5) | 0.046 (5) | 0.002 (4) | −0.005 (4) | −0.001 (4) |
C4C | 0.071 (6) | 0.037 (5) | 0.043 (5) | −0.001 (5) | −0.003 (5) | −0.006 (4) |
C5C | 0.075 (6) | 0.032 (5) | 0.042 (5) | −0.005 (4) | 0.009 (5) | 0.010 (4) |
C6C | 0.047 (5) | 0.051 (6) | 0.031 (5) | −0.006 (4) | 0.007 (4) | 0.004 (4) |
C7C | 0.036 (4) | 0.035 (5) | 0.024 (4) | −0.005 (4) | −0.011 (4) | −0.002 (4) |
C8C | 0.024 (4) | 0.046 (5) | 0.021 (4) | −0.004 (4) | 0.003 (3) | 0.003 (4) |
O9C | 0.037 (3) | 0.032 (3) | 0.028 (3) | −0.006 (2) | 0.006 (2) | −0.005 (2) |
C10C | 0.023 (4) | 0.035 (5) | 0.024 (4) | −0.009 (3) | 0.002 (3) | −0.003 (3) |
N11C | 0.028 (3) | 0.038 (4) | 0.032 (4) | −0.001 (3) | 0.008 (3) | −0.002 (3) |
N12C | 0.029 (3) | 0.033 (4) | 0.028 (3) | −0.001 (3) | 0.008 (3) | −0.002 (3) |
C13C | 0.020 (4) | 0.043 (5) | 0.030 (4) | −0.004 (4) | 0.003 (3) | −0.002 (4) |
C14C | 0.040 (5) | 0.048 (5) | 0.027 (4) | 0.000 (4) | 0.014 (4) | 0.001 (4) |
C15C | 0.050 (5) | 0.050 (5) | 0.035 (5) | 0.014 (4) | −0.003 (4) | −0.008 (4) |
C16C | 0.024 (4) | 0.081 (7) | 0.038 (5) | 0.018 (5) | 0.003 (4) | −0.006 (5) |
C17C | 0.028 (4) | 0.069 (6) | 0.036 (5) | −0.004 (4) | 0.013 (4) | −0.004 (4) |
C18C | 0.029 (4) | 0.048 (5) | 0.034 (5) | 0.002 (4) | 0.001 (4) | −0.009 (4) |
Al2 | 0.0280 (12) | 0.0334 (13) | 0.0248 (12) | −0.0006 (10) | 0.0034 (10) | −0.0022 (10) |
O1D | 0.030 (3) | 0.038 (3) | 0.029 (3) | 0.002 (2) | 0.000 (2) | −0.001 (2) |
C2D | 0.034 (4) | 0.051 (4) | 0.034 (4) | −0.010 (4) | −0.003 (3) | 0.006 (4) |
C3D | 0.049 (4) | 0.057 (4) | 0.035 (4) | −0.018 (4) | −0.013 (3) | 0.007 (3) |
C4D | 0.084 (5) | 0.064 (5) | 0.059 (5) | −0.025 (5) | −0.040 (4) | 0.012 (4) |
C5D | 0.090 (5) | 0.064 (4) | 0.072 (5) | −0.023 (5) | −0.052 (4) | 0.021 (4) |
C6D | 0.067 (5) | 0.051 (4) | 0.068 (5) | −0.015 (4) | −0.039 (4) | 0.016 (4) |
C7D | 0.042 (4) | 0.041 (4) | 0.037 (4) | −0.005 (4) | −0.011 (3) | 0.006 (3) |
C8D | 0.024 (4) | 0.027 (5) | 0.045 (5) | −0.005 (3) | 0.007 (4) | 0.006 (4) |
O9D | 0.033 (3) | 0.032 (3) | 0.034 (3) | 0.001 (2) | −0.002 (2) | 0.009 (2) |
C10D | 0.016 (4) | 0.034 (5) | 0.034 (5) | −0.002 (3) | 0.010 (3) | 0.007 (4) |
N11D | 0.037 (4) | 0.029 (4) | 0.019 (3) | −0.003 (3) | 0.008 (3) | 0.002 (3) |
N12D | 0.030 (3) | 0.027 (3) | 0.025 (3) | −0.001 (3) | 0.003 (3) | 0.002 (3) |
C13D | 0.025 (4) | 0.027 (4) | 0.041 (5) | −0.002 (3) | 0.013 (4) | −0.005 (4) |
C14D | 0.039 (5) | 0.030 (5) | 0.045 (5) | 0.006 (4) | 0.011 (4) | −0.003 (4) |
C15D | 0.046 (5) | 0.044 (5) | 0.049 (5) | 0.003 (4) | 0.010 (4) | −0.005 (5) |
C16D | 0.050 (5) | 0.033 (5) | 0.066 (6) | −0.005 (4) | 0.014 (5) | −0.007 (5) |
C17D | 0.036 (5) | 0.029 (5) | 0.062 (6) | 0.002 (4) | 0.020 (4) | 0.006 (4) |
C18D | 0.031 (4) | 0.035 (5) | 0.036 (5) | 0.004 (4) | 0.012 (4) | 0.011 (4) |
O1E | 0.032 (3) | 0.029 (3) | 0.032 (3) | −0.003 (2) | 0.005 (2) | −0.006 (2) |
C2E | 0.032 (4) | 0.033 (5) | 0.021 (4) | 0.000 (4) | −0.005 (3) | −0.007 (4) |
C3E | 0.039 (5) | 0.035 (5) | 0.037 (5) | −0.006 (4) | 0.004 (4) | −0.006 (4) |
C4E | 0.065 (6) | 0.029 (5) | 0.037 (5) | 0.003 (4) | −0.003 (4) | 0.002 (4) |
C5E | 0.065 (6) | 0.029 (5) | 0.044 (5) | −0.015 (4) | 0.007 (5) | 0.002 (4) |
C6E | 0.041 (5) | 0.033 (5) | 0.029 (4) | −0.001 (4) | 0.007 (4) | 0.000 (4) |
C7E | 0.030 (4) | 0.029 (4) | 0.021 (4) | −0.010 (3) | −0.003 (3) | −0.001 (3) |
C8E | 0.026 (4) | 0.032 (5) | 0.031 (5) | −0.007 (4) | −0.001 (4) | −0.001 (4) |
O9E | 0.030 (3) | 0.038 (3) | 0.020 (3) | −0.001 (2) | 0.008 (2) | −0.001 (2) |
C10E | 0.025 (4) | 0.035 (5) | 0.027 (4) | −0.003 (3) | 0.003 (3) | 0.000 (4) |
N11E | 0.032 (3) | 0.028 (4) | 0.030 (4) | 0.004 (3) | 0.003 (3) | −0.001 (3) |
N12E | 0.027 (3) | 0.033 (4) | 0.024 (3) | −0.004 (3) | −0.001 (3) | −0.002 (3) |
C13E | 0.026 (4) | 0.040 (5) | 0.029 (4) | 0.000 (4) | 0.002 (3) | −0.004 (4) |
C14E | 0.025 (4) | 0.048 (5) | 0.035 (5) | 0.001 (4) | 0.013 (4) | 0.001 (4) |
C15E | 0.022 (4) | 0.075 (7) | 0.046 (5) | 0.007 (4) | 0.017 (4) | −0.006 (5) |
C16E | 0.036 (5) | 0.073 (7) | 0.049 (6) | 0.011 (5) | 0.002 (4) | −0.012 (5) |
C17E | 0.041 (5) | 0.049 (5) | 0.054 (6) | 0.011 (4) | −0.001 (4) | −0.014 (5) |
C18E | 0.039 (5) | 0.045 (5) | 0.041 (5) | −0.003 (4) | 0.008 (4) | −0.009 (4) |
O1F | 0.026 (3) | 0.033 (3) | 0.026 (3) | −0.002 (2) | 0.004 (2) | −0.002 (2) |
C2F | 0.021 (4) | 0.024 (4) | 0.030 (4) | 0.000 (3) | 0.006 (3) | 0.003 (3) |
C3F | 0.034 (5) | 0.037 (5) | 0.023 (4) | 0.000 (4) | 0.003 (3) | 0.001 (3) |
C4F | 0.026 (4) | 0.048 (5) | 0.044 (5) | 0.000 (4) | 0.009 (4) | 0.004 (4) |
C5F | 0.020 (4) | 0.063 (6) | 0.043 (5) | −0.006 (4) | −0.004 (4) | 0.015 (4) |
C6F | 0.036 (5) | 0.051 (5) | 0.029 (4) | 0.001 (4) | −0.001 (4) | 0.011 (4) |
C7F | 0.024 (4) | 0.025 (4) | 0.031 (4) | 0.003 (3) | 0.007 (3) | 0.003 (3) |
C8F | 0.044 (5) | 0.018 (4) | 0.025 (4) | −0.003 (3) | −0.004 (4) | 0.004 (3) |
O9F | 0.035 (3) | 0.030 (3) | 0.026 (3) | −0.002 (2) | −0.001 (2) | 0.000 (2) |
C10F | 0.046 (5) | 0.023 (4) | 0.025 (4) | 0.003 (4) | 0.006 (4) | −0.003 (3) |
N11F | 0.039 (4) | 0.025 (3) | 0.020 (3) | 0.005 (3) | 0.008 (3) | 0.002 (3) |
N12F | 0.028 (3) | 0.023 (3) | 0.019 (3) | 0.003 (3) | 0.004 (3) | 0.002 (2) |
C13F | 0.046 (5) | 0.021 (4) | 0.026 (4) | −0.003 (4) | −0.004 (4) | 0.002 (3) |
C14F | 0.056 (5) | 0.025 (4) | 0.036 (5) | −0.001 (4) | 0.005 (4) | −0.007 (4) |
C15F | 0.088 (7) | 0.028 (5) | 0.022 (5) | −0.012 (4) | 0.019 (5) | −0.007 (4) |
C16F | 0.106 (8) | 0.039 (5) | 0.025 (5) | −0.006 (5) | −0.004 (6) | −0.009 (4) |
C17F | 0.085 (7) | 0.037 (5) | 0.036 (5) | 0.005 (5) | −0.014 (5) | −0.001 (4) |
C18F | 0.062 (6) | 0.030 (5) | 0.034 (5) | 0.009 (4) | −0.009 (4) | −0.004 (4) |
Al3 | 0.0339 (13) | 0.0262 (13) | 0.0463 (15) | 0.0016 (10) | 0.0077 (11) | 0.0033 (11) |
O1G | 0.037 (3) | 0.031 (3) | 0.039 (3) | 0.004 (2) | 0.004 (3) | 0.005 (2) |
C2G | 0.037 (5) | 0.042 (5) | 0.033 (5) | 0.014 (4) | 0.017 (4) | 0.011 (4) |
C3G | 0.048 (5) | 0.052 (5) | 0.046 (5) | 0.030 (4) | 0.014 (4) | 0.007 (5) |
C4G | 0.076 (7) | 0.066 (7) | 0.042 (6) | 0.033 (5) | −0.010 (5) | −0.002 (5) |
C5G | 0.076 (7) | 0.064 (7) | 0.049 (6) | 0.026 (5) | −0.013 (5) | −0.006 (5) |
C6G | 0.051 (5) | 0.038 (5) | 0.050 (5) | 0.008 (4) | −0.008 (4) | −0.004 (4) |
C7G | 0.028 (4) | 0.039 (5) | 0.033 (5) | 0.007 (4) | 0.003 (4) | −0.004 (4) |
C8G | 0.026 (4) | 0.026 (5) | 0.033 (5) | 0.000 (3) | 0.013 (4) | 0.002 (4) |
O9G | 0.031 (3) | 0.033 (3) | 0.027 (3) | 0.004 (2) | 0.000 (2) | 0.000 (2) |
C10G | 0.029 (4) | 0.030 (5) | 0.025 (4) | 0.009 (4) | 0.000 (3) | −0.006 (4) |
N11G | 0.033 (4) | 0.026 (4) | 0.030 (4) | 0.004 (3) | 0.007 (3) | 0.002 (3) |
N12G | 0.020 (3) | 0.032 (4) | 0.031 (4) | 0.001 (3) | 0.006 (3) | 0.000 (3) |
C13G | 0.028 (4) | 0.031 (5) | 0.022 (4) | 0.002 (3) | 0.011 (3) | 0.001 (4) |
C14G | 0.052 (5) | 0.024 (5) | 0.036 (5) | 0.000 (4) | 0.003 (4) | 0.003 (4) |
C15G | 0.061 (6) | 0.046 (6) | 0.033 (5) | 0.002 (4) | −0.002 (4) | 0.001 (4) |
C16G | 0.044 (5) | 0.030 (5) | 0.052 (6) | 0.001 (4) | 0.014 (4) | 0.004 (4) |
C17G | 0.033 (4) | 0.033 (5) | 0.044 (5) | −0.009 (4) | 0.020 (4) | −0.008 (4) |
C18G | 0.045 (5) | 0.033 (5) | 0.026 (4) | −0.001 (4) | 0.010 (4) | 0.003 (4) |
O1H | 0.036 (3) | 0.029 (3) | 0.047 (3) | 0.000 (2) | 0.009 (3) | 0.000 (2) |
C2H | 0.040 (5) | 0.032 (5) | 0.044 (5) | 0.003 (4) | −0.007 (4) | 0.006 (4) |
C3H | 0.044 (5) | 0.027 (5) | 0.043 (5) | 0.002 (4) | −0.007 (4) | 0.002 (4) |
C4H | 0.052 (5) | 0.026 (5) | 0.053 (5) | −0.002 (4) | −0.008 (5) | 0.001 (4) |
C5H | 0.055 (5) | 0.026 (5) | 0.061 (6) | 0.003 (4) | 0.006 (5) | −0.012 (4) |
C6H | 0.048 (5) | 0.026 (5) | 0.042 (5) | −0.001 (4) | 0.004 (4) | −0.002 (4) |
C7H | 0.031 (4) | 0.029 (4) | 0.037 (5) | 0.001 (4) | −0.001 (4) | 0.005 (4) |
C8H | 0.026 (4) | 0.024 (4) | 0.033 (4) | 0.002 (3) | −0.005 (4) | 0.000 (4) |
O9H | 0.030 (3) | 0.023 (3) | 0.037 (3) | −0.002 (2) | 0.005 (2) | −0.002 (2) |
C10H | 0.028 (4) | 0.028 (5) | 0.033 (4) | 0.007 (4) | 0.000 (4) | −0.001 (4) |
N11H | 0.033 (4) | 0.022 (4) | 0.043 (4) | −0.001 (3) | 0.007 (3) | 0.000 (3) |
N12H | 0.030 (3) | 0.026 (4) | 0.036 (4) | −0.001 (3) | 0.005 (3) | 0.000 (3) |
C13H | 0.028 (4) | 0.029 (4) | 0.026 (4) | −0.005 (4) | 0.005 (3) | 0.004 (3) |
C14H | 0.040 (5) | 0.029 (5) | 0.041 (5) | 0.002 (4) | 0.013 (4) | 0.001 (4) |
C15H | 0.058 (5) | 0.023 (4) | 0.040 (5) | −0.001 (4) | 0.017 (4) | −0.005 (4) |
C16H | 0.052 (5) | 0.048 (6) | 0.038 (5) | −0.014 (4) | 0.018 (4) | −0.004 (4) |
C17H | 0.045 (5) | 0.047 (5) | 0.036 (5) | 0.006 (4) | 0.021 (4) | −0.008 (4) |
C18H | 0.036 (5) | 0.036 (5) | 0.030 (4) | 0.000 (4) | 0.003 (4) | 0.001 (4) |
O1I | 0.031 (3) | 0.040 (3) | 0.045 (3) | 0.004 (2) | 0.013 (2) | 0.015 (2) |
C2I | 0.029 (5) | 0.029 (4) | 0.043 (5) | −0.008 (4) | 0.005 (4) | −0.010 (4) |
C3I | 0.045 (5) | 0.027 (4) | 0.034 (5) | −0.009 (4) | 0.010 (4) | −0.001 (3) |
C4I | 0.032 (5) | 0.042 (5) | 0.045 (5) | −0.008 (4) | 0.020 (4) | −0.004 (4) |
C5I | 0.029 (4) | 0.046 (5) | 0.042 (5) | 0.003 (4) | 0.004 (4) | −0.007 (4) |
C6I | 0.033 (5) | 0.049 (5) | 0.028 (4) | −0.002 (4) | −0.003 (4) | −0.009 (4) |
C7I | 0.025 (4) | 0.031 (4) | 0.030 (4) | −0.003 (3) | 0.002 (3) | −0.006 (3) |
C8I | 0.029 (4) | 0.023 (4) | 0.038 (5) | −0.004 (4) | 0.006 (4) | −0.008 (4) |
O9I | 0.031 (3) | 0.036 (3) | 0.034 (3) | −0.004 (2) | 0.004 (2) | −0.004 (2) |
C10I | 0.028 (4) | 0.030 (4) | 0.038 (5) | 0.002 (4) | 0.006 (4) | −0.002 (4) |
N11I | 0.036 (4) | 0.024 (3) | 0.041 (4) | −0.006 (3) | 0.011 (3) | 0.005 (3) |
N12I | 0.032 (4) | 0.025 (3) | 0.033 (4) | −0.009 (3) | 0.008 (3) | −0.002 (3) |
C13I | 0.045 (5) | 0.025 (4) | 0.031 (5) | −0.003 (4) | 0.007 (4) | −0.001 (3) |
C14I | 0.044 (5) | 0.024 (4) | 0.046 (5) | 0.000 (4) | 0.009 (4) | 0.000 (4) |
C15I | 0.052 (5) | 0.024 (4) | 0.035 (5) | −0.001 (4) | 0.014 (4) | −0.002 (4) |
C16I | 0.055 (6) | 0.043 (5) | 0.031 (5) | −0.008 (4) | −0.004 (4) | −0.002 (4) |
C17I | 0.047 (5) | 0.054 (6) | 0.047 (6) | −0.004 (4) | 0.001 (4) | 0.004 (4) |
C18I | 0.037 (5) | 0.050 (5) | 0.034 (5) | −0.001 (4) | 0.009 (4) | 0.001 (4) |
O1W | 0.054 (7) | 0.041 (7) | 0.073 (9) | 0.004 (6) | 0.024 (6) | 0.006 (6) |
Al1—O1B | 1.809 (5) | C5E—C6E | 1.366 (9) |
Al1—O1C | 1.812 (5) | C5E—H5E | 0.9500 |
Al1—O1A | 1.827 (5) | C6E—C7E | 1.414 (8) |
Al1—N12C | 2.023 (5) | C6E—H6E | 0.9500 |
Al1—N12A | 2.030 (6) | C7E—C8E | 1.432 (9) |
Al1—N12B | 2.042 (6) | C8E—N12E | 1.309 (8) |
O1A—C2A | 1.322 (7) | C8E—O9E | 1.354 (7) |
C2A—C3A | 1.405 (8) | O9E—C10E | 1.393 (7) |
C2A—C7A | 1.410 (9) | C10E—N11E | 1.281 (7) |
C3A—C4A | 1.378 (8) | C10E—C13E | 1.442 (9) |
C3A—H3A | 0.9500 | N11E—N12E | 1.401 (7) |
C4A—C5A | 1.395 (9) | C13E—C14E | 1.391 (8) |
C4A—H4A | 0.9500 | C13E—C18E | 1.395 (9) |
C5A—C6A | 1.375 (8) | C14E—C15E | 1.397 (9) |
C5A—H5A | 0.9500 | C14E—H14E | 0.9500 |
C6A—C7A | 1.395 (8) | C15E—C16E | 1.383 (10) |
C6A—H6A | 0.9500 | C15E—H15E | 0.9500 |
C7A—C8A | 1.439 (8) | C16E—C17E | 1.384 (10) |
C8A—N12A | 1.307 (8) | C16E—H16E | 0.9500 |
C8A—O9A | 1.363 (7) | C17E—C18E | 1.401 (9) |
O9A—C10A | 1.386 (7) | C17E—H17E | 0.9500 |
C10A—N11A | 1.285 (8) | C18E—H18E | 0.9500 |
C10A—C13A | 1.457 (9) | O1F—C2F | 1.319 (7) |
N11A—N12A | 1.410 (7) | C2F—C3F | 1.411 (8) |
C13A—C14A | 1.384 (9) | C2F—C7F | 1.411 (8) |
C13A—C18A | 1.398 (9) | C3F—C4F | 1.376 (9) |
C14A—C15A | 1.391 (9) | C3F—H3F | 0.9500 |
C14A—H14A | 0.9500 | C4F—C5F | 1.397 (9) |
C15A—C16A | 1.389 (9) | C4F—H4F | 0.9500 |
C15A—H15A | 0.9500 | C5F—C6F | 1.371 (9) |
C16A—C17A | 1.364 (10) | C5F—H5F | 0.9500 |
C16A—H16A | 0.9500 | C6F—C7F | 1.410 (9) |
C17A—C18A | 1.384 (9) | C6F—H6F | 0.9500 |
C17A—H17A | 0.9500 | C7F—C8F | 1.448 (9) |
C18A—H18A | 0.9500 | C8F—N12F | 1.302 (8) |
O1B—C2B | 1.314 (8) | C8F—O9F | 1.351 (7) |
C2B—C7B | 1.400 (10) | O9F—C10F | 1.375 (7) |
C2B—C3B | 1.409 (9) | C10F—N11F | 1.297 (8) |
C3B—C4B | 1.375 (10) | C10F—C13F | 1.446 (9) |
C3B—H3B | 0.9500 | N11F—N12F | 1.411 (6) |
C4B—C5B | 1.401 (8) | C13F—C14F | 1.387 (7) |
C4B—H4B | 0.9500 | C13F—C18F | 1.404 (7) |
C5B—C6B | 1.382 (8) | C14F—C15F | 1.394 (7) |
C5B—H5B | 0.9500 | C14F—H14F | 0.9500 |
C6B—C7B | 1.389 (10) | C15F—C16F | 1.370 (7) |
C6B—H6B | 0.9500 | C15F—H15F | 0.9500 |
C7B—C8B | 1.423 (10) | C16F—C17F | 1.380 (7) |
C8B—N12B | 1.306 (9) | C16F—H16F | 0.9500 |
C8B—O9B | 1.362 (8) | C17F—C18F | 1.386 (7) |
O9B—C10B | 1.379 (9) | C17F—H17F | 0.9500 |
C10B—N11B | 1.282 (9) | C18F—H18F | 0.9500 |
C10B—C20B | 1.462 (10) | Al3—O1G | 1.808 (5) |
C10B—C13B | 1.471 (9) | Al3—O1H | 1.819 (5) |
N11B—N12B | 1.392 (7) | Al3—O1I | 1.820 (5) |
C13B—C18B | 1.380 (9) | Al3—N12I | 2.018 (6) |
C13B—C14B | 1.394 (9) | Al3—N12H | 2.024 (6) |
C14B—C15B | 1.390 (9) | Al3—N12G | 2.084 (6) |
C14B—H14B | 0.9500 | O1G—C2G | 1.311 (8) |
C15B—C16B | 1.390 (9) | C2G—C7G | 1.400 (9) |
C15B—H15B | 0.9500 | C2G—C3G | 1.401 (9) |
C16B—C17B | 1.393 (9) | C3G—C4G | 1.378 (7) |
C16B—H16B | 0.9500 | C3G—H3G | 0.9500 |
C17B—C18B | 1.390 (9) | C4G—C5G | 1.391 (7) |
C17B—H17B | 0.9500 | C4G—H4G | 0.9500 |
C18B—H18B | 0.9500 | C5G—C6G | 1.380 (10) |
C20B—C25B | 1.384 (10) | C5G—H5G | 0.9500 |
C20B—C21B | 1.385 (10) | C6G—C7G | 1.412 (9) |
C21B—C22B | 1.386 (10) | C6G—H6G | 0.9500 |
C21B—H21B | 0.9500 | C7G—C8G | 1.433 (9) |
C22B—C23B | 1.393 (10) | C8G—N12G | 1.305 (8) |
C22B—H22B | 0.9500 | C8G—O9G | 1.361 (7) |
C23B—C24B | 1.390 (10) | O9G—C10G | 1.374 (7) |
C23B—H23B | 0.9500 | C10G—N11G | 1.288 (8) |
C24B—C25B | 1.392 (10) | C10G—C13G | 1.452 (9) |
C24B—H24B | 0.9500 | N11G—N12G | 1.409 (7) |
C25B—H25B | 0.9500 | C13G—C18G | 1.380 (9) |
O1C—C2C | 1.321 (8) | C13G—C14G | 1.388 (9) |
C2C—C3C | 1.392 (9) | C14G—C15G | 1.379 (9) |
C2C—C7C | 1.401 (9) | C14G—H14G | 0.9500 |
C3C—C4C | 1.377 (9) | C15G—C16G | 1.384 (9) |
C3C—H3C | 0.9500 | C15G—H15G | 0.9500 |
C4C—C5C | 1.385 (7) | C16G—C17G | 1.388 (9) |
C4C—H4C | 0.9500 | C16G—H16G | 0.9500 |
C5C—C6C | 1.382 (7) | C17G—C18G | 1.380 (9) |
C5C—H5C | 0.9500 | C17G—H17G | 0.9500 |
C6C—C7C | 1.420 (9) | C18G—H18G | 0.9500 |
C6C—H6C | 0.9500 | O1H—C2H | 1.321 (8) |
C7C—C8C | 1.422 (9) | C2H—C7H | 1.418 (9) |
C8C—N12C | 1.305 (8) | C2H—C3H | 1.421 (9) |
C8C—O9C | 1.372 (7) | C3H—C4H | 1.377 (9) |
O9C—C10C | 1.363 (7) | C3H—H3H | 0.9500 |
C10C—N11C | 1.304 (7) | C4H—C5H | 1.386 (9) |
C10C—C13C | 1.455 (9) | C4H—H4H | 0.9500 |
N11C—N12C | 1.409 (7) | C5H—C6H | 1.364 (9) |
C13C—C14C | 1.385 (9) | C5H—H5H | 0.9500 |
C13C—C18C | 1.389 (9) | C6H—C7H | 1.394 (9) |
C14C—C15C | 1.402 (9) | C6H—H6H | 0.9500 |
C14C—H14C | 0.9500 | C7H—C8H | 1.433 (9) |
C15C—C16C | 1.391 (7) | C8H—N12H | 1.310 (8) |
C15C—H15C | 0.9500 | C8H—O9H | 1.347 (7) |
C16C—C17C | 1.382 (7) | O9H—C10H | 1.387 (7) |
C16C—H16C | 0.9500 | C10H—N11H | 1.283 (8) |
C17C—C18C | 1.392 (9) | C10H—C13H | 1.430 (9) |
C17C—H17C | 0.9500 | N11H—N12H | 1.419 (7) |
C18C—H18C | 0.9500 | C13H—C14H | 1.384 (9) |
Al2—O1E | 1.814 (5) | C13H—C18H | 1.390 (8) |
Al2—O1D | 1.819 (5) | C14H—C15H | 1.391 (9) |
Al2—O1F | 1.823 (4) | C14H—H14H | 0.9500 |
Al2—N12D | 2.037 (6) | C15H—C16H | 1.383 (9) |
Al2—N12E | 2.043 (5) | C15H—H15H | 0.9500 |
Al2—N12F | 2.052 (5) | C16H—C17H | 1.374 (9) |
O1D—C2D | 1.305 (8) | C16H—H16H | 0.9500 |
C2D—C3D | 1.408 (9) | C17H—C18H | 1.376 (9) |
C2D—C7D | 1.408 (10) | C17H—H17H | 0.9500 |
C3D—C4D | 1.378 (7) | C18H—H18H | 0.9500 |
C3D—H3D | 0.9500 | O1I—C2I | 1.327 (7) |
C4D—C5D | 1.392 (7) | C2I—C3I | 1.408 (9) |
C4D—H4D | 0.9500 | C2I—C7I | 1.419 (9) |
C5D—C6D | 1.382 (7) | C3I—C4I | 1.368 (9) |
C5D—H5D | 0.9500 | C3I—H3I | 0.9500 |
C6D—C7D | 1.400 (9) | C4I—C5I | 1.393 (9) |
C6D—H6D | 0.9500 | C4I—H4I | 0.9500 |
C7D—C8D | 1.445 (9) | C5I—C6I | 1.365 (9) |
C8D—N12D | 1.303 (8) | C5I—H5I | 0.9500 |
C8D—O9D | 1.371 (7) | C6I—C7I | 1.406 (9) |
O9D—C10D | 1.363 (7) | C6I—H6I | 0.9500 |
C10D—N11D | 1.286 (8) | C7I—C8I | 1.429 (9) |
C10D—C13D | 1.442 (9) | C8I—N12I | 1.308 (8) |
N11D—N12D | 1.414 (7) | C8I—O9I | 1.339 (8) |
C13D—C14D | 1.391 (9) | O9I—C10I | 1.394 (7) |
C13D—C18D | 1.401 (9) | C10I—N11I | 1.298 (8) |
C14D—C15D | 1.383 (9) | C10I—C13I | 1.443 (9) |
C14D—H14D | 0.9500 | N11I—N12I | 1.397 (7) |
C15D—C16D | 1.382 (10) | C13I—C18I | 1.370 (9) |
C15D—H15D | 0.9500 | C13I—C14I | 1.395 (9) |
C16D—C17D | 1.393 (10) | C14I—C15I | 1.389 (9) |
C16D—H16D | 0.9500 | C14I—H14I | 0.9500 |
C17D—C18D | 1.385 (9) | C15I—C16I | 1.382 (9) |
C17D—H17D | 0.9500 | C15I—H15I | 0.9500 |
C18D—H18D | 0.9500 | C16I—C17I | 1.383 (9) |
O1E—C2E | 1.322 (7) | C16I—H16I | 0.9500 |
C2E—C7E | 1.406 (8) | C17I—C18I | 1.391 (9) |
C2E—C3E | 1.409 (9) | C17I—H17I | 0.9500 |
C3E—C4E | 1.376 (9) | C18I—H18I | 0.9500 |
C3E—H3E | 0.9500 | O1W—H1A | 0.8400 (11) |
C4E—C5E | 1.373 (9) | O1W—H1B | 0.8400 (12) |
C4E—H4E | 0.9500 | ||
O1B—Al1—O1C | 95.4 (2) | C5E—C4E—C3E | 121.2 (7) |
O1B—Al1—O1A | 94.6 (2) | C5E—C4E—H4E | 119.4 |
O1C—Al1—O1A | 94.5 (2) | C3E—C4E—H4E | 119.4 |
O1B—Al1—N12C | 93.2 (2) | C6E—C5E—C4E | 120.2 (7) |
O1C—Al1—N12C | 87.6 (2) | C6E—C5E—H5E | 119.9 |
O1A—Al1—N12C | 171.7 (2) | C4E—C5E—H5E | 119.9 |
O1B—Al1—N12A | 171.0 (2) | C5E—C6E—C7E | 119.8 (7) |
O1C—Al1—N12A | 93.1 (2) | C5E—C6E—H6E | 120.1 |
O1A—Al1—N12A | 87.6 (2) | C7E—C6E—H6E | 120.1 |
N12C—Al1—N12A | 84.3 (2) | C2E—C7E—C6E | 120.8 (6) |
O1B—Al1—N12B | 87.2 (2) | C2E—C7E—C8E | 118.2 (6) |
O1C—Al1—N12B | 172.1 (2) | C6E—C7E—C8E | 121.0 (6) |
O1A—Al1—N12B | 92.7 (2) | N12E—C8E—O9E | 111.4 (6) |
N12C—Al1—N12B | 84.8 (2) | N12E—C8E—C7E | 127.9 (6) |
N12A—Al1—N12B | 83.9 (2) | O9E—C8E—C7E | 120.6 (6) |
C2A—O1A—Al1 | 135.9 (4) | C8E—O9E—C10E | 102.8 (5) |
O1A—C2A—C3A | 118.1 (6) | N11E—C10E—O9E | 112.2 (6) |
O1A—C2A—C7A | 123.7 (6) | N11E—C10E—C13E | 129.3 (7) |
C3A—C2A—C7A | 118.1 (6) | O9E—C10E—C13E | 118.5 (6) |
C4A—C3A—C2A | 120.3 (6) | C10E—N11E—N12E | 106.3 (5) |
C4A—C3A—H3A | 119.9 | C8E—N12E—N11E | 107.2 (5) |
C2A—C3A—H3A | 119.9 | C8E—N12E—Al2 | 123.5 (5) |
C3A—C4A—C5A | 121.4 (6) | N11E—N12E—Al2 | 124.8 (4) |
C3A—C4A—H4A | 119.3 | C14E—C13E—C18E | 120.7 (7) |
C5A—C4A—H4A | 119.3 | C14E—C13E—C10E | 121.6 (7) |
C6A—C5A—C4A | 118.9 (6) | C18E—C13E—C10E | 117.6 (6) |
C6A—C5A—H5A | 120.6 | C13E—C14E—C15E | 118.8 (7) |
C4A—C5A—H5A | 120.6 | C13E—C14E—H14E | 120.6 |
C5A—C6A—C7A | 120.9 (7) | C15E—C14E—H14E | 120.6 |
C5A—C6A—H6A | 119.6 | C16E—C15E—C14E | 121.1 (7) |
C7A—C6A—H6A | 119.6 | C16E—C15E—H15E | 119.4 |
C6A—C7A—C2A | 120.3 (6) | C14E—C15E—H15E | 119.4 |
C6A—C7A—C8A | 121.4 (6) | C15E—C16E—C17E | 119.7 (7) |
C2A—C7A—C8A | 118.2 (6) | C15E—C16E—H16E | 120.1 |
N12A—C8A—O9A | 111.8 (6) | C17E—C16E—H16E | 120.1 |
N12A—C8A—C7A | 127.7 (6) | C16E—C17E—C18E | 120.2 (8) |
O9A—C8A—C7A | 120.5 (6) | C16E—C17E—H17E | 119.9 |
C8A—O9A—C10A | 102.7 (5) | C18E—C17E—H17E | 119.9 |
N11A—C10A—O9A | 112.5 (6) | C13E—C18E—C17E | 119.4 (7) |
N11A—C10A—C13A | 128.1 (6) | C13E—C18E—H18E | 120.3 |
O9A—C10A—C13A | 119.4 (6) | C17E—C18E—H18E | 120.3 |
C10A—N11A—N12A | 106.2 (5) | C2F—O1F—Al2 | 136.6 (4) |
C8A—N12A—N11A | 106.8 (5) | O1F—C2F—C3F | 118.7 (6) |
C8A—N12A—Al1 | 126.1 (5) | O1F—C2F—C7F | 123.9 (6) |
N11A—N12A—Al1 | 126.4 (4) | C3F—C2F—C7F | 117.3 (6) |
C14A—C13A—C18A | 120.2 (6) | C4F—C3F—C2F | 120.2 (6) |
C14A—C13A—C10A | 118.4 (6) | C4F—C3F—H3F | 119.9 |
C18A—C13A—C10A | 121.5 (6) | C2F—C3F—H3F | 119.9 |
C13A—C14A—C15A | 120.0 (7) | C3F—C4F—C5F | 122.2 (7) |
C13A—C14A—H14A | 120.0 | C3F—C4F—H4F | 118.9 |
C15A—C14A—H14A | 120.0 | C5F—C4F—H4F | 118.9 |
C16A—C15A—C14A | 119.6 (7) | C6F—C5F—C4F | 118.6 (6) |
C16A—C15A—H15A | 120.2 | C6F—C5F—H5F | 120.7 |
C14A—C15A—H15A | 120.2 | C4F—C5F—H5F | 120.7 |
C17A—C16A—C15A | 119.9 (7) | C5F—C6F—C7F | 120.4 (7) |
C17A—C16A—H16A | 120.1 | C5F—C6F—H6F | 119.8 |
C15A—C16A—H16A | 120.1 | C7F—C6F—H6F | 119.8 |
C16A—C17A—C18A | 121.7 (8) | C6F—C7F—C2F | 121.1 (6) |
C16A—C17A—H17A | 119.2 | C6F—C7F—C8F | 120.8 (6) |
C18A—C17A—H17A | 119.2 | C2F—C7F—C8F | 118.1 (6) |
C17A—C18A—C13A | 118.6 (7) | N12F—C8F—O9F | 111.9 (6) |
C17A—C18A—H18A | 120.7 | N12F—C8F—C7F | 127.9 (6) |
C13A—C18A—H18A | 120.7 | O9F—C8F—C7F | 120.3 (6) |
C2B—O1B—Al1 | 137.0 (5) | C8F—O9F—C10F | 103.3 (5) |
O1B—C2B—C7B | 123.4 (7) | N11F—C10F—O9F | 112.4 (6) |
O1B—C2B—C3B | 118.9 (7) | N11F—C10F—C13F | 126.6 (6) |
C7B—C2B—C3B | 117.7 (7) | O9F—C10F—C13F | 121.0 (6) |
C4B—C3B—C2B | 120.3 (8) | C10F—N11F—N12F | 105.4 (5) |
C4B—C3B—H3B | 119.9 | C8F—N12F—N11F | 107.1 (5) |
C2B—C3B—H3B | 119.9 | C8F—N12F—Al2 | 125.9 (5) |
C3B—C4B—C5B | 121.3 (8) | N11F—N12F—Al2 | 126.9 (4) |
C3B—C4B—H4B | 119.4 | C14F—C13F—C18F | 119.3 (6) |
C5B—C4B—H4B | 119.4 | C14F—C13F—C10F | 120.7 (6) |
C6B—C5B—C4B | 119.1 (8) | C18F—C13F—C10F | 119.9 (6) |
C6B—C5B—H5B | 120.4 | C13F—C14F—C15F | 120.7 (7) |
C4B—C5B—H5B | 120.4 | C13F—C14F—H14F | 119.6 |
C5B—C6B—C7B | 119.8 (8) | C15F—C14F—H14F | 119.6 |
C5B—C6B—H6B | 120.1 | C16F—C15F—C14F | 119.7 (7) |
C7B—C6B—H6B | 120.1 | C16F—C15F—H15F | 120.1 |
C6B—C7B—C2B | 121.8 (8) | C14F—C15F—H15F | 120.1 |
C6B—C7B—C8B | 120.0 (7) | C15F—C16F—C17F | 119.9 (7) |
C2B—C7B—C8B | 118.2 (7) | C15F—C16F—H16F | 120.1 |
N12B—C8B—O9B | 110.7 (7) | C17F—C16F—H16F | 120.1 |
N12B—C8B—C7B | 128.9 (7) | C16F—C17F—C18F | 121.5 (8) |
O9B—C8B—C7B | 120.4 (7) | C16F—C17F—H17F | 119.3 |
C8B—O9B—C10B | 103.2 (6) | C18F—C17F—H17F | 119.3 |
N11B—C10B—O9B | 112.2 (6) | C17F—C18F—C13F | 118.8 (7) |
N11B—C10B—C20B | 141.8 (11) | C17F—C18F—H18F | 120.6 |
O9B—C10B—C20B | 106.0 (10) | C13F—C18F—H18F | 120.6 |
N11B—C10B—C13B | 121.7 (10) | O1G—Al3—O1H | 94.9 (2) |
O9B—C10B—C13B | 126.0 (9) | O1G—Al3—O1I | 92.7 (2) |
C10B—N11B—N12B | 106.4 (6) | O1H—Al3—O1I | 95.3 (2) |
C8B—N12B—N11B | 107.6 (6) | O1G—Al3—N12I | 170.4 (2) |
C8B—N12B—Al1 | 124.4 (5) | O1H—Al3—N12I | 94.6 (2) |
N11B—N12B—Al1 | 127.2 (5) | O1I—Al3—N12I | 87.4 (2) |
C18B—C13B—C14B | 119.5 (11) | O1G—Al3—N12H | 92.7 (2) |
C18B—C13B—C10B | 116.0 (11) | O1H—Al3—N12H | 87.1 (2) |
C14B—C13B—C10B | 124.4 (11) | O1I—Al3—N12H | 173.9 (2) |
C15B—C14B—C13B | 120.7 (12) | N12I—Al3—N12H | 86.8 (2) |
C15B—C14B—H14B | 119.7 | O1G—Al3—N12G | 87.5 (2) |
C13B—C14B—H14B | 119.7 | O1H—Al3—N12G | 170.0 (2) |
C14B—C15B—C16B | 118.4 (13) | O1I—Al3—N12G | 94.3 (2) |
C14B—C15B—H15B | 120.8 | N12I—Al3—N12G | 83.0 (2) |
C16B—C15B—H15B | 120.8 | N12H—Al3—N12G | 83.1 (2) |
C15B—C16B—C17B | 122.0 (13) | C2G—O1G—Al3 | 136.4 (4) |
C15B—C16B—H16B | 119.0 | O1G—C2G—C7G | 123.8 (7) |
C17B—C16B—H16B | 119.0 | O1G—C2G—C3G | 119.3 (7) |
C18B—C17B—C16B | 118.0 (14) | C7G—C2G—C3G | 116.8 (7) |
C18B—C17B—H17B | 121.0 | C4G—C3G—C2G | 121.2 (8) |
C16B—C17B—H17B | 121.0 | C4G—C3G—H3G | 119.4 |
C13B—C18B—C17B | 121.4 (13) | C2G—C3G—H3G | 119.4 |
C13B—C18B—H18B | 119.3 | C3G—C4G—C5G | 121.6 (8) |
C17B—C18B—H18B | 119.3 | C3G—C4G—H4G | 119.2 |
C25B—C20B—C21B | 120.3 (14) | C5G—C4G—H4G | 119.2 |
C25B—C20B—C10B | 127.6 (15) | C6G—C5G—C4G | 118.9 (8) |
C21B—C20B—C10B | 111.5 (13) | C6G—C5G—H5G | 120.5 |
C20B—C21B—C22B | 121.2 (17) | C4G—C5G—H5G | 120.5 |
C20B—C21B—H21B | 119.4 | C5G—C6G—C7G | 119.4 (7) |
C22B—C21B—H21B | 119.4 | C5G—C6G—H6G | 120.3 |
C21B—C22B—C23B | 117.5 (19) | C7G—C6G—H6G | 120.3 |
C21B—C22B—H22B | 121.3 | C2G—C7G—C6G | 122.0 (7) |
C23B—C22B—H22B | 121.3 | C2G—C7G—C8G | 118.7 (7) |
C24B—C23B—C22B | 123 (2) | C6G—C7G—C8G | 119.3 (7) |
C24B—C23B—H23B | 118.7 | N12G—C8G—O9G | 110.4 (6) |
C22B—C23B—H23B | 118.7 | N12G—C8G—C7G | 127.8 (7) |
C23B—C24B—C25B | 118 (2) | O9G—C8G—C7G | 121.8 (6) |
C23B—C24B—H24B | 120.9 | C8G—O9G—C10G | 104.1 (5) |
C25B—C24B—H24B | 120.9 | N11G—C10G—O9G | 112.1 (6) |
C20B—C25B—C24B | 120.1 (18) | N11G—C10G—C13G | 128.4 (6) |
C20B—C25B—H25B | 119.9 | O9G—C10G—C13G | 119.5 (6) |
C24B—C25B—H25B | 119.9 | C10G—N11G—N12G | 105.8 (5) |
C2C—O1C—Al1 | 135.6 (5) | C8G—N12G—N11G | 107.7 (5) |
O1C—C2C—C3C | 118.7 (6) | C8G—N12G—Al3 | 123.5 (5) |
O1C—C2C—C7C | 122.7 (7) | N11G—N12G—Al3 | 126.0 (4) |
C3C—C2C—C7C | 118.5 (7) | C18G—C13G—C14G | 120.0 (6) |
C4C—C3C—C2C | 120.1 (7) | C18G—C13G—C10G | 121.6 (6) |
C4C—C3C—H3C | 119.9 | C14G—C13G—C10G | 118.3 (6) |
C2C—C3C—H3C | 119.9 | C15G—C14G—C13G | 119.4 (7) |
C3C—C4C—C5C | 122.2 (7) | C15G—C14G—H14G | 120.3 |
C3C—C4C—H4C | 118.9 | C13G—C14G—H14G | 120.3 |
C5C—C4C—H4C | 118.9 | C14G—C15G—C16G | 120.7 (7) |
C6C—C5C—C4C | 119.1 (7) | C14G—C15G—H15G | 119.6 |
C6C—C5C—H5C | 120.4 | C16G—C15G—H15G | 119.6 |
C4C—C5C—H5C | 120.4 | C15G—C16G—C17G | 119.7 (7) |
C5C—C6C—C7C | 119.4 (7) | C15G—C16G—H16G | 120.1 |
C5C—C6C—H6C | 120.3 | C17G—C16G—H16G | 120.1 |
C7C—C6C—H6C | 120.3 | C18G—C17G—C16G | 119.5 (7) |
C2C—C7C—C6C | 120.7 (7) | C18G—C17G—H17G | 120.3 |
C2C—C7C—C8C | 119.0 (6) | C16G—C17G—H17G | 120.3 |
C6C—C7C—C8C | 120.3 (7) | C17G—C18G—C13G | 120.7 (7) |
N12C—C8C—O9C | 109.9 (6) | C17G—C18G—H18G | 119.7 |
N12C—C8C—C7C | 128.1 (6) | C13G—C18G—H18G | 119.7 |
O9C—C8C—C7C | 122.0 (6) | C2H—O1H—Al3 | 137.0 (5) |
C10C—O9C—C8C | 104.1 (5) | O1H—C2H—C7H | 123.3 (6) |
N11C—C10C—O9C | 112.7 (6) | O1H—C2H—C3H | 119.4 (7) |
N11C—C10C—C13C | 126.1 (7) | C7H—C2H—C3H | 117.2 (7) |
O9C—C10C—C13C | 121.3 (6) | C4H—C3H—C2H | 118.9 (7) |
C10C—N11C—N12C | 104.8 (5) | C4H—C3H—H3H | 120.6 |
C8C—N12C—N11C | 108.4 (5) | C2H—C3H—H3H | 120.6 |
C8C—N12C—Al1 | 124.3 (5) | C3H—C4H—C5H | 123.5 (7) |
N11C—N12C—Al1 | 125.2 (4) | C3H—C4H—H4H | 118.3 |
C14C—C13C—C18C | 120.9 (6) | C5H—C4H—H4H | 118.3 |
C14C—C13C—C10C | 119.5 (6) | C6H—C5H—C4H | 118.3 (7) |
C18C—C13C—C10C | 119.7 (7) | C6H—C5H—H5H | 120.8 |
C13C—C14C—C15C | 120.2 (7) | C4H—C5H—H5H | 120.8 |
C13C—C14C—H14C | 119.9 | C5H—C6H—C7H | 120.8 (7) |
C15C—C14C—H14C | 119.9 | C5H—C6H—H6H | 119.6 |
C16C—C15C—C14C | 118.4 (7) | C7H—C6H—H6H | 119.6 |
C16C—C15C—H15C | 120.8 | C6H—C7H—C2H | 121.3 (7) |
C14C—C15C—H15C | 120.8 | C6H—C7H—C8H | 120.6 (6) |
C17C—C16C—C15C | 121.2 (7) | C2H—C7H—C8H | 118.1 (6) |
C17C—C16C—H16C | 119.4 | N12H—C8H—O9H | 110.8 (6) |
C15C—C16C—H16C | 119.4 | N12H—C8H—C7H | 127.6 (7) |
C16C—C17C—C18C | 120.3 (7) | O9H—C8H—C7H | 121.6 (6) |
C16C—C17C—H17C | 119.9 | C8H—O9H—C10H | 104.5 (5) |
C18C—C17C—H17C | 119.9 | N11H—C10H—O9H | 111.4 (6) |
C13C—C18C—C17C | 119.0 (7) | N11H—C10H—C13H | 127.9 (6) |
C13C—C18C—H18C | 120.5 | O9H—C10H—C13H | 120.7 (6) |
C17C—C18C—H18C | 120.5 | C10H—N11H—N12H | 106.3 (5) |
O1E—Al2—O1D | 94.4 (2) | C8H—N12H—N11H | 107.0 (5) |
O1E—Al2—O1F | 94.8 (2) | C8H—N12H—Al3 | 126.7 (5) |
O1D—Al2—O1F | 94.6 (2) | N11H—N12H—Al3 | 125.9 (4) |
O1E—Al2—N12D | 171.6 (2) | C14H—C13H—C18H | 120.1 (6) |
O1D—Al2—N12D | 87.2 (2) | C14H—C13H—C10H | 118.4 (6) |
O1F—Al2—N12D | 93.3 (2) | C18H—C13H—C10H | 121.4 (6) |
O1E—Al2—N12E | 87.2 (2) | C13H—C14H—C15H | 120.4 (7) |
O1D—Al2—N12E | 94.4 (2) | C13H—C14H—H14H | 119.8 |
O1F—Al2—N12E | 170.6 (2) | C15H—C14H—H14H | 119.8 |
N12D—Al2—N12E | 84.4 (2) | C16H—C15H—C14H | 118.8 (7) |
O1E—Al2—N12F | 92.6 (2) | C16H—C15H—H15H | 120.6 |
O1D—Al2—N12F | 172.6 (2) | C14H—C15H—H15H | 120.6 |
O1F—Al2—N12F | 87.3 (2) | C17H—C16H—C15H | 120.7 (7) |
N12D—Al2—N12F | 85.5 (2) | C17H—C16H—H16H | 119.7 |
N12E—Al2—N12F | 83.4 (2) | C15H—C16H—H16H | 119.7 |
C2D—O1D—Al2 | 137.5 (5) | C16H—C17H—C18H | 120.8 (7) |
O1D—C2D—C3D | 119.9 (7) | C16H—C17H—H17H | 119.6 |
O1D—C2D—C7D | 123.3 (7) | C18H—C17H—H17H | 119.6 |
C3D—C2D—C7D | 116.8 (7) | C17H—C18H—C13H | 119.2 (7) |
C4D—C3D—C2D | 120.9 (8) | C17H—C18H—H18H | 120.4 |
C4D—C3D—H3D | 119.5 | C13H—C18H—H18H | 120.4 |
C2D—C3D—H3D | 119.5 | C2I—O1I—Al3 | 135.0 (4) |
C3D—C4D—C5D | 121.6 (8) | O1I—C2I—C3I | 119.2 (7) |
C3D—C4D—H4D | 119.2 | O1I—C2I—C7I | 123.0 (6) |
C5D—C4D—H4D | 119.2 | C3I—C2I—C7I | 117.8 (6) |
C6D—C5D—C4D | 119.0 (8) | C4I—C3I—C2I | 121.0 (7) |
C6D—C5D—H5D | 120.5 | C4I—C3I—H3I | 119.5 |
C4D—C5D—H5D | 120.5 | C2I—C3I—H3I | 119.5 |
C5D—C6D—C7D | 119.9 (8) | C3I—C4I—C5I | 120.5 (7) |
C5D—C6D—H6D | 120.1 | C3I—C4I—H4I | 119.7 |
C7D—C6D—H6D | 120.1 | C5I—C4I—H4I | 119.7 |
C6D—C7D—C2D | 121.8 (7) | C6I—C5I—C4I | 120.5 (7) |
C6D—C7D—C8D | 120.5 (7) | C6I—C5I—H5I | 119.8 |
C2D—C7D—C8D | 117.6 (6) | C4I—C5I—H5I | 119.8 |
N12D—C8D—O9D | 110.3 (6) | C5I—C6I—C7I | 120.0 (7) |
N12D—C8D—C7D | 128.6 (7) | C5I—C6I—H6I | 120.0 |
O9D—C8D—C7D | 121.1 (6) | C7I—C6I—H6I | 120.0 |
C10D—O9D—C8D | 103.8 (5) | C6I—C7I—C2I | 120.1 (6) |
N11D—C10D—O9D | 112.9 (6) | C6I—C7I—C8I | 121.8 (6) |
N11D—C10D—C13D | 126.6 (7) | C2I—C7I—C8I | 118.0 (6) |
O9D—C10D—C13D | 120.5 (6) | N12I—C8I—O9I | 110.8 (6) |
C10D—N11D—N12D | 105.4 (5) | N12I—C8I—C7I | 128.3 (7) |
C8D—N12D—N11D | 107.7 (5) | O9I—C8I—C7I | 120.9 (6) |
C8D—N12D—Al2 | 125.0 (5) | C8I—O9I—C10I | 104.4 (5) |
N11D—N12D—Al2 | 126.6 (4) | N11I—C10I—O9I | 110.7 (6) |
C14D—C13D—C18D | 119.3 (6) | N11I—C10I—C13I | 129.8 (7) |
C14D—C13D—C10D | 119.7 (6) | O9I—C10I—C13I | 119.5 (6) |
C18D—C13D—C10D | 120.9 (7) | C10I—N11I—N12I | 106.1 (5) |
C15D—C14D—C13D | 120.9 (7) | C8I—N12I—N11I | 107.9 (6) |
C15D—C14D—H14D | 119.6 | C8I—N12I—Al3 | 124.8 (5) |
C13D—C14D—H14D | 119.6 | N11I—N12I—Al3 | 126.0 (4) |
C16D—C15D—C14D | 119.7 (8) | C18I—C13I—C14I | 119.8 (7) |
C16D—C15D—H15D | 120.1 | C18I—C13I—C10I | 122.3 (7) |
C14D—C15D—H15D | 120.1 | C14I—C13I—C10I | 117.8 (7) |
C15D—C16D—C17D | 120.1 (7) | C15I—C14I—C13I | 119.5 (7) |
C15D—C16D—H16D | 119.9 | C15I—C14I—H14I | 120.2 |
C17D—C16D—H16D | 119.9 | C13I—C14I—H14I | 120.2 |
C18D—C17D—C16D | 120.4 (7) | C16I—C15I—C14I | 120.6 (7) |
C18D—C17D—H17D | 119.8 | C16I—C15I—H15I | 119.7 |
C16D—C17D—H17D | 119.8 | C14I—C15I—H15I | 119.7 |
C17D—C18D—C13D | 119.6 (7) | C15I—C16I—C17I | 119.4 (7) |
C17D—C18D—H18D | 120.2 | C15I—C16I—H16I | 120.3 |
C13D—C18D—H18D | 120.2 | C17I—C16I—H16I | 120.3 |
C2E—O1E—Al2 | 134.8 (4) | C16I—C17I—C18I | 120.2 (7) |
O1E—C2E—C7E | 123.8 (6) | C16I—C17I—H17I | 119.9 |
O1E—C2E—C3E | 118.9 (6) | C18I—C17I—H17I | 119.9 |
C7E—C2E—C3E | 117.2 (6) | C13I—C18I—C17I | 120.4 (7) |
C4E—C3E—C2E | 120.8 (7) | C13I—C18I—H18I | 119.8 |
C4E—C3E—H3E | 119.6 | C17I—C18I—H18I | 119.8 |
C2E—C3E—H3E | 119.6 | H1A—O1W—H1B | 104.9 (12) |
O1B—Al1—O1A—C2A | 176.7 (6) | C6E—C7E—C8E—O9E | −5.1 (9) |
O1C—Al1—O1A—C2A | −87.4 (6) | N12E—C8E—O9E—O10E | 3.1 (7) |
N12A—Al1—O1A—C2A | 5.5 (6) | C7E—C8E—O9E—O10E | −175.7 (6) |
N12B—Al1—O1A—C2A | 89.3 (6) | C8E—O9E—O10E—N11E | −3.4 (7) |
Al1—O1A—C2A—C3A | 172.9 (4) | C8E—O9E—O10E—O13E | 173.6 (6) |
Al1—O1A—C2A—C7A | −10.2 (10) | O9E—O10E—N11E—N12E | 2.5 (7) |
O1A—C2A—C3A—C4A | 176.7 (6) | O13E—O10E—N11E—N12E | −174.2 (6) |
C7A—C2A—C3A—C4A | −0.4 (9) | O9E—C8E—N12E—N11E | −1.7 (7) |
C2A—C3A—C4A—C5A | −0.8 (10) | C7E—C8E—N12E—N11E | 176.9 (6) |
C3A—C4A—C5A—C6A | 0.7 (10) | O9E—C8E—N12E—Al2 | −158.9 (4) |
C4A—C5A—C6A—C7A | 0.6 (10) | C7E—C8E—N12E—Al2 | 19.8 (9) |
C5A—C6A—C7A—C2A | −1.8 (10) | O10E—N11E—N12E—C8E | −0.5 (7) |
C5A—C6A—C7A—C8A | 178.3 (6) | O10E—N11E—N12E—Al2 | 156.3 (4) |
O1A—C2A—C7A—C6A | −175.2 (6) | O1E—Al2—N12E—C8E | −21.7 (5) |
C3A—C2A—C7A—C6A | 1.7 (9) | O1D—Al2—N12E—C8E | −115.9 (5) |
O1A—C2A—C7A—C8A | 4.7 (10) | N12D—Al2—N12E—C8E | 157.3 (5) |
C3A—C2A—C7A—C8A | −178.4 (6) | N12F—Al2—N12E—C8E | 71.2 (5) |
C6A—C7A—C8A—N12A | −175.6 (7) | O1E—Al2—N12E—N11E | −174.9 (5) |
C2A—C7A—C8A—N12A | 4.5 (10) | O1D—Al2—N12E—N11E | 91.0 (5) |
C6A—C7A—C8A—O9A | 5.4 (10) | N12D—Al2—N12E—N11E | 4.2 (5) |
C2A—C7A—C8A—O9A | −174.5 (6) | N12F—Al2—N12E—N11E | −81.9 (5) |
N12A—C8A—O9A—O10A | 0.2 (7) | N11E—O10E—O13E—O14E | −164.0 (7) |
C7A—C8A—O9A—O10A | 179.4 (6) | O9E—O10E—O13E—O14E | 19.5 (9) |
C8A—O9A—O10A—N11A | 0.0 (7) | N11E—O10E—O13E—O18E | 18.7 (11) |
C8A—O9A—O10A—O13A | −179.6 (6) | O9E—O10E—O13E—O18E | −157.8 (6) |
O9A—O10A—N11A—N12A | −0.2 (8) | O18E—O13E—O14E—O15E | −0.2 (10) |
O13A—O10A—N11A—N12A | 179.3 (7) | O10E—O13E—O14E—O15E | −177.3 (6) |
O9A—C8A—N12A—N11A | −0.3 (7) | O13E—O14E—O15E—O16E | 0.9 (11) |
C7A—C8A—N12A—N11A | −179.4 (6) | O14E—O15E—O16E—O17E | −1.6 (11) |
O9A—C8A—N12A—Al1 | 170.5 (4) | O15E—O16E—O17E—O18E | 1.6 (11) |
C7A—C8A—N12A—Al1 | −8.5 (10) | O14E—O13E—O18E—O17E | 0.2 (10) |
O10A—N11A—N12A—C8A | 0.3 (7) | O10E—O13E—O18E—O17E | 177.5 (6) |
O10A—N11A—N12A—Al1 | −170.5 (5) | O16E—O17E—O18E—O13E | −0.9 (11) |
O1C—Al1—N12A—C8A | 98.1 (6) | O1E—Al2—O1F—C2F | 90.0 (6) |
O1A—Al1—N12A—C8A | 3.7 (6) | O1D—Al2—O1F—C2F | −175.3 (6) |
N12C—Al1—N12A—C8A | −174.6 (6) | N12D—Al2—O1F—C2F | −87.8 (6) |
N12B—Al1—N12A—C8A | −89.3 (6) | N12F—Al2—O1F—C2F | −2.5 (6) |
O1C—Al1—N12A—N11A | −92.8 (5) | Al2—O1F—C2F—C3F | −175.1 (4) |
O1A—Al1—N12A—N11A | 172.8 (5) | Al2—O1F—C2F—C7F | 5.5 (10) |
N12C—Al1—N12A—N11A | −5.5 (5) | O1F—C2F—C3F—C4F | −177.5 (6) |
N12B—Al1—N12A—N11A | 79.8 (5) | C7F—C2F—C3F—C4F | 1.9 (9) |
N11A—O10A—O13A—O14A | −6.4 (11) | C2F—C3F—C4F—C5F | −0.7 (10) |
O9A—O10A—O13A—O14A | 173.1 (6) | C3F—C4F—C5F—C6F | −1.2 (11) |
N11A—O10A—O13A—O18A | 172.4 (7) | C4F—C5F—C6F—C7F | 1.8 (10) |
O9A—O10A—O13A—O18A | −8.1 (10) | C5F—C6F—C7F—C2F | −0.6 (10) |
O18A—O13A—O14A—O15A | −0.5 (10) | C5F—C6F—C7F—C8F | −179.1 (6) |
O10A—O13A—O14A—O15A | 178.4 (6) | O1F—C2F—C7F—C6F | 178.1 (6) |
O13A—O14A—O15A—O16A | −0.6 (10) | C3F—C2F—C7F—C6F | −1.3 (9) |
O14A—O15A—O16A—O17A | 1.7 (11) | O1F—C2F—C7F—C8F | −3.5 (9) |
O15A—O16A—O17A—O18A | −1.9 (12) | C3F—C2F—C7F—C8F | 177.2 (6) |
O16A—O17A—O18A—O13A | 0.8 (12) | C6F—C7F—C8F—N12F | 177.3 (6) |
O14A—O13A—O18A—O17A | 0.4 (11) | C2F—C7F—C8F—N12F | −1.2 (10) |
O10A—O13A—O18A—O17A | −178.4 (7) | C6F—C7F—C8F—O9F | −2.6 (9) |
O1C—Al1—O1B—C2B | 164.1 (6) | C2F—C7F—C8F—O9F | 178.9 (5) |
O1A—Al1—O1B—C2B | −100.9 (6) | N12F—C8F—O9F—O10F | −0.8 (7) |
N12C—Al1—O1B—C2B | 76.2 (7) | C7F—C8F—O9F—O10F | 179.1 (5) |
N12B—Al1—O1B—C2B | −8.4 (6) | C8F—O9F—O10F—N11F | 0.8 (7) |
Al1—O1B—C2B—C7B | 5.6 (11) | C8F—O9F—O10F—O13F | −177.6 (6) |
Al1—O1B—C2B—C3B | −174.4 (5) | O9F—O10F—N11F—N12F | −0.5 (7) |
O1B—C2B—C3B—C4B | −178.0 (7) | O13F—O10F—N11F—N12F | 177.7 (6) |
C7B—C2B—C3B—C4B | 2.1 (12) | O9F—C8F—N12F—N11F | 0.5 (7) |
C2B—C3B—C4B—C5B | −1.6 (14) | C7F—C8F—N12F—N11F | −179.4 (6) |
C3B—C4B—C5B—C6B | 0.7 (15) | O9F—C8F—N12F—Al2 | −176.1 (4) |
C4B—C5B—C6B—C7B | −0.1 (15) | C7F—C8F—N12F—Al2 | 4.0 (9) |
C5B—C6B—C7B—C2B | 0.6 (14) | O10F—N11F—N12F—C8F | 0.0 (6) |
C5B—C6B—C7B—C8B | 179.4 (8) | O10F—N11F—N12F—Al2 | 176.5 (4) |
O1B—C2B—C7B—C6B | 178.5 (7) | O1E—Al2—N12F—C8F | −97.0 (5) |
C3B—C2B—C7B—C6B | −1.6 (12) | O1F—Al2—N12F—C8F | −2.2 (5) |
O1B—C2B—C7B—C8B | −0.3 (11) | N12D—Al2—N12F—C8F | 91.3 (5) |
C3B—C2B—C7B—C8B | 179.7 (7) | N12E—Al2—N12F—C8F | 176.2 (5) |
C6B—C7B—C8B—N12B | −175.8 (8) | O1E—Al2—N12F—N11F | 87.1 (5) |
C2B—C7B—C8B—N12B | 3.0 (12) | O1F—Al2—N12F—N11F | −178.1 (4) |
C6B—C7B—C8B—O9B | 5.1 (11) | N12D—Al2—N12F—N11F | −84.6 (5) |
C2B—C7B—C8B—O9B | −176.2 (6) | N12E—Al2—N12F—N11F | 0.3 (5) |
N12B—C8B—O9B—O10B | 0.2 (7) | N11F—O10F—O13F—O14F | 7.2 (10) |
C7B—C8B—O9B—O10B | 179.5 (6) | O9F—O10F—O13F—O14F | −174.7 (6) |
C8B—O9B—O10B—N11B | −0.2 (8) | N11F—O10F—O13F—O18F | −170.1 (6) |
C8B—O9B—O10B—C20B | −179.8 (12) | O9F—O10F—O13F—O18F | 8.0 (9) |
C8B—O9B—O10B—O13B | 174.5 (10) | O18F—O13F—O14F—O15F | 1.8 (10) |
O9B—O10B—N11B—N12B | 0.2 (8) | O10F—O13F—O14F—O15F | −175.6 (6) |
C20B—O10B—N11B—N12B | 179.5 (19) | O13F—O14F—O15F—O16F | 0.2 (10) |
O13B—O10B—N11B—N12B | −174.8 (9) | O14F—O15F—O16F—O17F | −2.5 (11) |
O9B—C8B—N12B—N11B | −0.1 (7) | O15F—O16F—O17F—O18F | 2.9 (12) |
C7B—C8B—N12B—N11B | −179.3 (7) | O16F—O17F—O18F—O13F | −1.0 (11) |
O9B—C8B—N12B—Al1 | 170.3 (4) | O14F—O13F—O18F—O17F | −1.4 (10) |
C7B—C8B—N12B—Al1 | −8.9 (10) | O10F—O13F—O18F—O17F | 176.0 (6) |
O10B—N11B—N12B—C8B | 0.0 (7) | O1H—Al3—O1G—C2G | 178.7 (6) |
O10B—N11B—N12B—Al1 | −170.1 (5) | O1I—Al3—O1G—C2G | −85.7 (6) |
O1B—Al1—N12B—C8B | 9.2 (5) | N12H—Al3—O1G—C2G | 91.4 (6) |
O1A—Al1—N12B—C8B | 103.7 (5) | N12G—Al3—O1G—C2G | 8.5 (6) |
N12C—Al1—N12B—C8B | −84.3 (6) | Al3—O1G—C2G—C7G | −14.7 (10) |
N12A—Al1—N12B—C8B | −169.0 (6) | Al3—O1G—C2G—C3G | 168.6 (5) |
O1B—Al1—N12B—N11B | 177.7 (5) | O1G—C2G—C3G—C4G | 178.6 (7) |
O1A—Al1—N12B—N11B | −87.8 (5) | C7G—C2G—C3G—C4G | 1.7 (10) |
N12C—Al1—N12B—N11B | 84.2 (5) | C2G—C3G—C4G—C5G | −2.2 (12) |
N12A—Al1—N12B—N11B | −0.5 (5) | C3G—C4G—C5G—C6G | 1.4 (13) |
N11B—O10B—O13B—O18B | −178.1 (11) | C4G—C5G—C6G—C7G | −0.2 (12) |
O9B—O10B—O13B—O18B | 7.7 (19) | O1G—C2G—C7G—C6G | −177.3 (6) |
C20B—O10B—O13B—O18B | −8 (4) | C3G—C2G—C7G—C6G | −0.6 (10) |
N11B—O10B—O13B—O14B | 6 (2) | O1G—C2G—C7G—C8G | 4.1 (10) |
O9B—O10B—O13B—O14B | −168.0 (12) | C3G—C2G—C7G—C8G | −179.2 (6) |
C20B—O10B—O13B—O14B | 176 (6) | C5G—C6G—C7G—C2G | −0.1 (11) |
O18B—O13B—O14B—O15B | 0 (2) | C5G—C6G—C7G—C8G | 178.4 (7) |
O10B—O13B—O14B—O15B | 175.4 (12) | C2G—C7G—C8G—N12G | 11.7 (10) |
O13B—O14B—O15B—O16B | 2 (2) | C6G—C7G—C8G—N12G | −167.0 (6) |
O14B—O15B—O16B—O17B | −3 (2) | C2G—C7G—C8G—O9G | −166.1 (6) |
O15B—O16B—O17B—O18B | 2 (2) | C6G—C7G—C8G—O9G | 15.3 (9) |
O14B—O13B—O18B—O17B | −1 (2) | N12G—C8G—O9G—O10G | 0.6 (6) |
O10B—O13B—O18B—O17B | −176.5 (13) | C7G—C8G—O9G—O10G | 178.7 (6) |
O16B—O17B—O18B—O13B | 0 (2) | C8G—O9G—O10G—N11G | −0.2 (7) |
N11B—O10B—C20B—C25B | 158.1 (16) | C8G—O9G—O10G—O13G | −179.5 (5) |
O9B—O10B—C20B—C25B | −23 (3) | O9G—O10G—N11G—N12G | −0.2 (7) |
O13B—O10B—C20B—C25B | 144 (6) | O13G—O10G—N11G—N12G | 179.0 (6) |
N11B—O10B—C20B—C21B | −13 (3) | O9G—C8G—N12G—N11G | −0.7 (7) |
O9B—O10B—C20B—C21B | 166.8 (16) | C7G—C8G—N12G—N11G | −178.7 (6) |
O13B—O10B—C20B—C21B | −26 (3) | O9G—C8G—N12G—Al3 | 161.4 (4) |
O10B—C20B—C21B—C22B | 171.2 (17) | C7G—C8G—N12G—Al3 | −16.6 (9) |
C20B—C21B—C22B—C23B | 1 (3) | O10G—N11G—N12G—C8G | 0.6 (6) |
C21B—C22B—C23B—C24B | −4 (3) | O10G—N11G—N12G—Al3 | −161.0 (4) |
C22B—C23B—C24B—C25B | 5 (3) | O1G—Al3—N12G—C8G | 6.6 (5) |
C21B—C20B—C25B—C24B | 2 (3) | O1H—Al3—N12G—C8G | −97.6 (15) |
O10B—C20B—C25B—C24B | −168 (2) | O1I—Al3—N12G—C8G | 99.2 (5) |
C23B—C24B—C25B—C20B | −4 (3) | N12I—Al3—N12G—C8G | −174.0 (5) |
O1B—Al1—O1C—C2C | −109.3 (6) | N12H—Al3—N12G—C8G | −86.3 (5) |
O1A—Al1—O1C—C2C | 155.6 (6) | O1G—Al3—N12G—N11G | 165.5 (5) |
N12C—Al1—O1C—C2C | −16.3 (6) | O1H—Al3—N12G—N11G | 61.3 (16) |
N12A—Al1—O1C—C2C | 67.8 (6) | O1I—Al3—N12G—N11G | −102.0 (5) |
Al1—O1C—C2C—C3C | −168.3 (5) | N12I—Al3—N12G—N11G | −15.1 (5) |
Al1—O1C—C2C—C7C | 11.4 (10) | N12H—Al3—N12G—N11G | 72.5 (5) |
O1C—C2C—C3C—C4C | 180.0 (6) | N11G—O10G—O13G—O18G | 164.8 (7) |
C7C—C2C—C3C—C4C | 0.3 (10) | O9G—O10G—O13G—O18G | −16.0 (9) |
C2C—C3C—C4C—C5C | 0.4 (11) | N11G—O10G—O13G—O14G | −10.7 (10) |
C3C—C4C—C5C—C6C | −0.1 (12) | O9G—O10G—O13G—O14G | 168.5 (6) |
C4C—C5C—C6C—C7C | −0.7 (11) | O18G—O13G—O14G—O15G | −0.2 (10) |
O1C—C2C—C7C—C6C | 179.2 (6) | O10G—O13G—O14G—O15G | 175.4 (6) |
C3C—C2C—C7C—C6C | −1.1 (10) | O13G—O14G—O15G—O16G | −1.3 (11) |
O1C—C2C—C7C—C8C | −0.4 (10) | O14G—O15G—O16G—O17G | 2.3 (11) |
C3C—C2C—C7C—C8C | 179.3 (6) | O15G—O16G—O17G—O18G | −1.7 (10) |
C5C—C6C—C7C—C2C | 1.4 (10) | O16G—O17G—O18G—O13G | 0.3 (10) |
C5C—C6C—C7C—C8C | −179.1 (7) | O14G—O13G—O18G—O17G | 0.7 (10) |
C2C—C7C—C8C—N12C | 3.4 (11) | O10G—O13G—O18G—O17G | −174.7 (6) |
C6C—C7C—C8C—N12C | −176.2 (7) | O1G—Al3—O1H—C2H | −95.2 (7) |
C2C—C7C—C8C—O9C | −176.3 (6) | O1I—Al3—O1H—C2H | 171.6 (6) |
C6C—C7C—C8C—O9C | 4.2 (10) | N12I—Al3—O1H—C2H | 83.8 (7) |
N12C—C8C—O9C—O10C | −2.2 (7) | N12H—Al3—O1H—C2H | −2.8 (7) |
C7C—C8C—O9C—O10C | 177.5 (6) | N12G—Al3—O1H—C2H | 8.4 (18) |
C8C—O9C—O10C—N11C | 2.3 (7) | Al3—O1H—C2H—C7H | 3.6 (11) |
C8C—O9C—O10C—O13C | −176.3 (6) | Al3—O1H—C2H—C3H | −176.3 (5) |
O9C—O10C—N11C—N12C | −1.5 (7) | O1H—C2H—C3H—C4H | −178.5 (6) |
O13C—O10C—N11C—N12C | 177.0 (6) | C7H—C2H—C3H—C4H | 1.6 (10) |
O9C—C8C—N12C—N11C | 1.3 (7) | C2H—C3H—C4H—C5H | −0.5 (11) |
C7C—C8C—N12C—N11C | −178.3 (6) | C3H—C4H—C5H—C6H | −0.4 (11) |
O9C—C8C—N12C—Al1 | 165.7 (4) | C4H—C5H—C6H—C7H | 0.2 (11) |
C7C—C8C—N12C—Al1 | −14.0 (10) | C5H—C6H—C7H—C2H | 0.9 (11) |
O10C—N11C—N12C—C8C | 0.1 (7) | C5H—C6H—C7H—C8H | −177.4 (7) |
O10C—N11C—N12C—Al1 | −164.1 (4) | O1H—C2H—C7H—C6H | 178.3 (6) |
O1B—Al1—N12C—C8C | 111.6 (5) | C3H—C2H—C7H—C6H | −1.8 (10) |
O1C—Al1—N12C—C8C | 16.2 (5) | O1H—C2H—C7H—C8H | −3.4 (10) |
N12A—Al1—N12C—C8C | −77.1 (5) | C3H—C2H—C7H—C8H | 176.5 (6) |
N12B—Al1—N12C—C8C | −161.5 (6) | C6H—C7H—C8H—N12H | −177.4 (7) |
O1B—Al1—N12C—N11C | −86.6 (5) | C2H—C7H—C8H—N12H | 4.2 (10) |
O1C—Al1—N12C—N11C | 178.0 (5) | C6H—C7H—C8H—O9H | 4.6 (10) |
N12A—Al1—N12C—N11C | 84.7 (5) | C2H—C7H—C8H—O9H | −173.8 (6) |
N12B—Al1—N12C—N11C | 0.3 (5) | N12H—C8H—O9H—O10H | −0.7 (7) |
N11C—O10C—O13C—O14C | −18.6 (10) | C7H—C8H—O9H—O10H | 177.6 (6) |
O9C—O10C—O13C—O14C | 159.8 (6) | C8H—O9H—O10H—N11H | 0.6 (7) |
N11C—O10C—O13C—O18C | 161.7 (6) | C8H—O9H—O10H—O13H | −177.3 (6) |
O9C—O10C—O13C—O18C | −19.9 (9) | O9H—O10H—N11H—N12H | −0.3 (7) |
O18C—O13C—O14C—O15C | 0.0 (10) | O13H—O10H—N11H—N12H | 177.4 (6) |
O10C—O13C—O14C—O15C | −179.7 (6) | O9H—C8H—N12H—N11H | 0.5 (7) |
O13C—O14C—O15C—O16C | −0.9 (10) | C7H—C8H—N12H—N11H | −177.6 (6) |
O14C—O15C—O16C—O17C | 1.5 (11) | O9H—C8H—N12H—Al3 | 173.7 (4) |
O15C—O16C—O17C—O18C | −1.3 (11) | C7H—C8H—N12H—Al3 | −4.5 (10) |
O14C—O13C—O18C—O17C | 0.2 (10) | O10H—N11H—N12H—C8H | −0.1 (7) |
O10C—O13C—O18C—O17C | 179.9 (6) | O10H—N11H—N12H—Al3 | −173.4 (4) |
O16C—O17C—O18C—O13C | 0.4 (10) | O1G—Al3—N12H—C8H | 97.8 (6) |
O1E—Al2—O1D—C2D | −177.1 (6) | O1H—Al3—N12H—C8H | 2.9 (6) |
O1F—Al2—O1D—C2D | 87.7 (6) | N12I—Al3—N12H—C8H | −91.8 (6) |
N12D—Al2—O1D—C2D | −5.4 (6) | N12G—Al3—N12H—C8H | −175.1 (6) |
N12E—Al2—O1D—C2D | −89.6 (6) | O1G—Al3—N12H—N11H | −90.3 (5) |
Al2—O1D—C2D—C3D | −170.9 (5) | O1H—Al3—N12H—N11H | 174.8 (5) |
Al2—O1D—C2D—C7D | 9.6 (11) | N12I—Al3—N12H—N11H | 80.1 (5) |
O1D—C2D—C3D—C4D | 179.6 (7) | N12G—Al3—N12H—N11H | −3.2 (5) |
C7D—C2D—C3D—C4D | −0.9 (11) | N11H—O10H—O13H—O14H | −24.8 (10) |
C2D—C3D—C4D—C5D | 0.1 (13) | O9H—O10H—O13H—O14H | 152.7 (6) |
C3D—C4D—C5D—C6D | 1.0 (14) | N11H—O10H—O13H—O18H | 155.0 (7) |
C4D—C5D—C6D—C7D | −1.2 (13) | O9H—O10H—O13H—O18H | −27.5 (9) |
C5D—C6D—C7D—C2D | 0.3 (12) | O18H—O13H—O14H—O15H | −0.2 (10) |
C5D—C6D—C7D—C8D | −175.8 (8) | O10H—O13H—O14H—O15H | 179.6 (6) |
O1D—C2D—C7D—C6D | −179.7 (7) | O13H—O14H—O15H—O16H | −1.2 (10) |
C3D—C2D—C7D—C6D | 0.7 (11) | O14H—O15H—O16H—O17H | 1.9 (11) |
O1D—C2D—C7D—C8D | −3.5 (11) | O15H—O16H—O17H—O18H | −1.2 (11) |
C3D—C2D—C7D—C8D | 177.0 (6) | O16H—O17H—O18H—O13H | −0.2 (10) |
C6D—C7D—C8D—N12D | 170.4 (7) | O14H—O13H—O18H—O17H | 0.9 (10) |
C2D—C7D—C8D—N12D | −5.9 (11) | O10H—O13H—O18H—O17H | −178.9 (6) |
C6D—C7D—C8D—O9D | −9.8 (10) | O1G—Al3—O1I—C2I | 150.5 (6) |
C2D—C7D—C8D—O9D | 173.9 (6) | O1H—Al3—O1I—C2I | −114.3 (6) |
N12D—C8D—O9D—O10D | −0.2 (7) | N12I—Al3—O1I—C2I | −20.0 (6) |
C7D—C8D—O9D—O10D | −180.0 (6) | N12G—Al3—O1I—C2I | 62.8 (6) |
C8D—O9D—O10D—N11D | 0.1 (7) | Al3—O1I—C2I—C3I | −167.1 (5) |
C8D—O9D—O10D—O13D | −179.1 (6) | Al3—O1I—C2I—C7I | 13.4 (10) |
O9D—O10D—N11D—N12D | 0.0 (7) | O1I—C2I—C3I—C4I | −179.1 (6) |
O13D—O10D—N11D—N12D | 179.2 (6) | C7I—C2I—C3I—C4I | 0.4 (10) |
O9D—C8D—N12D—N11D | 0.2 (7) | C2I—C3I—C4I—C5I | −0.4 (10) |
C7D—C8D—N12D—N11D | 180.0 (6) | C3I—C4I—C5I—C6I | 1.0 (11) |
O9D—C8D—N12D—Al2 | −170.4 (4) | C4I—C5I—C6I—C7I | −1.6 (10) |
C7D—C8D—N12D—Al2 | 9.5 (10) | C5I—C6I—C7I—C2I | 1.6 (10) |
O10D—N11D—N12D—C8D | −0.1 (6) | C5I—C6I—C7I—C8I | 177.6 (6) |
O10D—N11D—N12D—Al2 | 170.2 (4) | O1I—C2I—C7I—C6I | 178.6 (6) |
O1D—Al2—N12D—C8D | −3.9 (5) | C3I—C2I—C7I—C6I | −0.9 (9) |
O1F—Al2—N12D—C8D | −98.4 (5) | O1I—C2I—C7I—C8I | 2.4 (10) |
N12E—Al2—N12D—C8D | 90.8 (5) | C3I—C2I—C7I—C8I | −177.1 (6) |
N12F—Al2—N12D—C8D | 174.6 (5) | C6I—C7I—C8I—N12I | −177.7 (6) |
O1D—Al2—N12D—N11D | −172.7 (5) | C2I—C7I—C8I—N12I | −1.6 (10) |
O1F—Al2—N12D—N11D | 92.9 (5) | C6I—C7I—C8I—O9I | 1.9 (10) |
N12E—Al2—N12D—N11D | −78.0 (5) | C2I—C7I—C8I—O9I | 178.1 (6) |
N12F—Al2—N12D—N11D | 5.8 (5) | N12I—C8I—O9I—O10I | 0.1 (7) |
N11D—O10D—O13D—O14D | 13.4 (10) | C7I—C8I—O9I—O10I | −179.5 (6) |
O9D—O10D—O13D—O14D | −167.6 (6) | C8I—O9I—O10I—N11I | −0.9 (7) |
N11D—O10D—O13D—O18D | −161.9 (6) | C8I—O9I—O10I—O13I | 179.6 (6) |
O9D—O10D—O13D—O18D | 17.2 (9) | O9I—O10I—N11I—N12I | 1.2 (7) |
O18D—O13D—O14D—O15D | −0.5 (10) | O13I—O10I—N11I—N12I | −179.3 (6) |
O10D—O13D—O14D—O15D | −175.8 (6) | O9I—C8I—N12I—N11I | 0.6 (7) |
O13D—O14D—O15D—O16D | 0.2 (11) | C7I—C8I—N12I—N11I | −179.7 (6) |
O14D—O15D—O16D—O17D | −0.5 (11) | O9I—C8I—N12I—Al3 | 168.6 (4) |
O15D—O16D—O17D—O18D | 1.2 (11) | C7I—C8I—N12I—Al3 | −11.7 (10) |
O16D—O17D—O18D—O13D | −1.5 (10) | O10I—N11I—N12I—C8I | −1.1 (7) |
O14D—O13D—O18D—O17D | 1.2 (10) | O10I—N11I—N12I—Al3 | −169.0 (4) |
O10D—O13D—O18D—O17D | 176.4 (6) | O1H—Al3—N12I—C8I | 112.9 (5) |
O1D—Al2—O1E—C2E | 115.0 (6) | O1I—Al3—N12I—C8I | 17.8 (5) |
O1F—Al2—O1E—C2E | −150.0 (6) | N12H—Al3—N12I—C8I | −160.2 (5) |
N12E—Al2—O1E—C2E | 20.7 (6) | N12G—Al3—N12I—C8I | −76.9 (5) |
N12F—Al2—O1E—C2E | −62.5 (6) | O1H—Al3—N12I—N11I | −81.2 (5) |
Al2—O1E—C2E—C7E | −14.5 (10) | O1I—Al3—N12I—N11I | −176.3 (5) |
Al2—O1E—C2E—C3E | 163.8 (5) | N12H—Al3—N12I—N11I | 5.6 (5) |
O1E—C2E—C3E—C4E | −178.0 (6) | N12G—Al3—N12I—N11I | 89.0 (5) |
C7E—C2E—C3E—C4E | 0.3 (10) | N11I—O10I—O13I—O18I | 172.3 (7) |
C2E—C3E—C4E—C5E | −1.3 (11) | O9I—O10I—O13I—O18I | −8.3 (10) |
C3E—C4E—C5E—C6E | 1.5 (11) | N11I—O10I—O13I—O14I | −5.4 (11) |
C4E—C5E—C6E—C7E | −0.8 (11) | O9I—O10I—O13I—O14I | 174.1 (6) |
O1E—C2E—C7E—C6E | 178.7 (6) | O18I—O13I—O14I—O15I | −1.6 (10) |
C3E—C2E—C7E—C6E | 0.4 (9) | O10I—O13I—O14I—O15I | 176.1 (6) |
O1E—C2E—C7E—C8E | 1.2 (9) | O13I—O14I—O15I—O16I | 2.1 (10) |
C3E—C2E—C7E—C8E | −177.1 (6) | O14I—O15I—O16I—O17I | −0.8 (11) |
C5E—C6E—C7E—C2E | −0.2 (10) | O15I—O16I—O17I—O18I | −1.0 (11) |
C5E—C6E—C7E—C8E | 177.2 (6) | O14I—O13I—O18I—O17I | −0.1 (11) |
C2E—C7E—C8E—N12E | −6.1 (10) | O10I—O13I—O18I—O17I | −177.7 (7) |
C6E—C7E—C8E—N12E | 176.4 (6) | O16I—O17I—O18I—O13I | 1.4 (11) |
C2E—C7E—C8E—O9E | 172.5 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O1H | 0.84 (1) | 2.49 (9) | 2.946 (10) | 115 (7) |
O1W—H1B···O1I | 0.84 (1) | 2.03 (1) | 2.866 (10) | 171 (7) |