Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805020118/cf6437sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805020118/cf6437Isup2.hkl |
CCDC reference: 277220
Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.
C32H54O3 | F(000) = 1080 |
Mr = 486.75 | Dx = 1.078 Mg m−3 |
Monoclinic, P21 | Melting point: 98.9 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 15.005 (3) Å | Cell parameters from 4364 reflections |
b = 10.2992 (19) Å | θ = 2.4–28.1° |
c = 19.602 (4) Å | µ = 0.07 mm−1 |
β = 97.984 (3)° | T = 173 K |
V = 3000.0 (10) Å3 | Block, colorless |
Z = 4 | 0.75 × 0.65 × 0.43 mm |
Bruker SMART CCD area-detector diffractometer | 5207 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.036 |
Graphite monochromator | θmax = 27.0°, θmin = 1.6° |
ω scans | h = −9→19 |
16321 measured reflections | k = −13→13 |
6790 independent reflections | l = −24→25 |
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)] = 0.058 | H-atom parameters constrained |
wR(F2) = 0.169 | w = 1/[σ2(Fo2) + (0.1004P)2 + 0.2345P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.003 |
6790 reflections | Δρmax = 0.31 e Å−3 |
788 parameters | Δρmin = −0.22 e Å−3 |
68 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0021 (9) |
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) | |
C1A | 0.61671 (18) | 0.6108 (4) | 0.32520 (13) | 0.0473 (7) | |
H1A | 0.6360 | 0.6848 | 0.3560 | 0.057* | |
H1B | 0.6466 | 0.5317 | 0.3460 | 0.057* | |
C2A | 0.6480 (2) | 0.6349 (4) | 0.25461 (15) | 0.0551 (8) | |
H2A | 0.6214 | 0.7168 | 0.2346 | 0.066* | |
H2B | 0.7143 | 0.6435 | 0.2605 | 0.066* | |
C3A | 0.6193 (2) | 0.5236 (4) | 0.20670 (14) | 0.0587 (9) | |
H3A | 0.6490 | 0.4418 | 0.2255 | 0.070* | |
C4A | 0.5184 (2) | 0.5066 (4) | 0.19699 (13) | 0.0530 (8) | |
H4A | 0.5021 | 0.4282 | 0.1687 | 0.064* | |
H4B | 0.4897 | 0.5824 | 0.1718 | 0.064* | |
C5A | 0.48249 (18) | 0.4931 (3) | 0.26555 (12) | 0.0451 (7) | |
C6A | 0.4269 (2) | 0.3968 (3) | 0.27451 (14) | 0.0490 (7) | |
H6A | 0.4133 | 0.3361 | 0.2380 | 0.059* | |
C7A | 0.3840 (2) | 0.3768 (3) | 0.33807 (14) | 0.0484 (7) | |
H7A | 0.4116 | 0.3004 | 0.3633 | 0.058* | |
H7B | 0.3192 | 0.3583 | 0.3247 | 0.058* | |
C8A | 0.39423 (17) | 0.4951 (3) | 0.38596 (12) | 0.0386 (6) | |
H8A | 0.3518 | 0.5645 | 0.3660 | 0.046* | |
C9A | 0.49105 (18) | 0.5468 (3) | 0.39187 (12) | 0.0392 (6) | |
H9A | 0.5318 | 0.4718 | 0.4059 | 0.047* | |
C10A | 0.51365 (17) | 0.5943 (3) | 0.32076 (12) | 0.0422 (6) | |
C11A | 0.5103 (2) | 0.6505 (3) | 0.44908 (13) | 0.0462 (7) | |
H11A | 0.5757 | 0.6688 | 0.4567 | 0.055* | |
H11B | 0.4790 | 0.7318 | 0.4330 | 0.055* | |
C12A | 0.48042 (19) | 0.6108 (3) | 0.51823 (13) | 0.0461 (7) | |
H12A | 0.5182 | 0.5377 | 0.5382 | 0.055* | |
H12B | 0.4897 | 0.6847 | 0.5507 | 0.055* | |
C13A | 0.38138 (18) | 0.5701 (3) | 0.50955 (12) | 0.0392 (6) | |
C14A | 0.37185 (18) | 0.4583 (3) | 0.45694 (13) | 0.0409 (6) | |
H14A | 0.4166 | 0.3907 | 0.4755 | 0.049* | |
C15A | 0.2791 (2) | 0.4007 (4) | 0.46102 (15) | 0.0541 (8) | |
H15A | 0.2767 | 0.3081 | 0.4473 | 0.065* | |
H15B | 0.2317 | 0.4490 | 0.4313 | 0.065* | |
C16A | 0.2689 (2) | 0.4163 (4) | 0.53745 (14) | 0.0526 (7) | |
H16A | 0.2700 | 0.3302 | 0.5600 | 0.063* | |
H16B | 0.2109 | 0.4589 | 0.5420 | 0.063* | |
C17A | 0.34789 (19) | 0.5005 (3) | 0.57184 (13) | 0.0436 (6) | |
H17A | 0.3967 | 0.4398 | 0.5919 | 0.052* | |
C18A | 0.3196 (2) | 0.6860 (3) | 0.48636 (16) | 0.0516 (7) | |
H18A | 0.3306 | 0.7148 | 0.4406 | 0.077* | |
H18B | 0.3322 | 0.7574 | 0.5193 | 0.077* | |
H18C | 0.2565 | 0.6594 | 0.4844 | 0.077* | |
C19A | 0.4679 (2) | 0.7250 (3) | 0.29997 (15) | 0.0490 (7) | |
H19A | 0.4044 | 0.7209 | 0.3065 | 0.074* | |
H19B | 0.4724 | 0.7429 | 0.2514 | 0.074* | |
H19C | 0.4979 | 0.7944 | 0.3287 | 0.074* | |
C20A | 0.3206 (2) | 0.5816 (4) | 0.63178 (15) | 0.0537 (8) | |
H20A | 0.2667 | 0.6347 | 0.6137 | 0.064* | |
C21A | 0.3944 (3) | 0.6731 (4) | 0.66367 (19) | 0.0770 (12) | |
H21A | 0.4490 | 0.6232 | 0.6793 | 0.116* | |
H21B | 0.3746 | 0.7179 | 0.7030 | 0.116* | |
H21C | 0.4070 | 0.7371 | 0.6293 | 0.116* | |
C22A | 0.2941 (2) | 0.4892 (4) | 0.68778 (16) | 0.0579 (8) | |
H22A | 0.2558 | 0.4194 | 0.6647 | 0.069* | |
H22B | 0.3496 | 0.4479 | 0.7113 | 0.069* | |
C23A | 0.2449 (3) | 0.5499 (4) | 0.7420 (2) | 0.0755 (11) | |
H23A | 0.2832 | 0.6184 | 0.7663 | 0.091* | |
H23B | 0.1893 | 0.5918 | 0.7191 | 0.091* | |
C24A | 0.2202 (3) | 0.4531 (5) | 0.79428 (18) | 0.0734 (11) | |
H24A | 0.1794 | 0.3880 | 0.7694 | 0.088* | |
H24B | 0.2758 | 0.4070 | 0.8138 | 0.088* | |
C25A | 0.1762 (5) | 0.5035 (7) | 0.8531 (3) | 0.121 (2) | |
H25A | 0.2118 | 0.5775 | 0.8759 | 0.145* | |
C26A | 0.1663 (5) | 0.3977 (8) | 0.9051 (2) | 0.135 (3) | |
H26A | 0.2249 | 0.3566 | 0.9193 | 0.202* | |
H26B | 0.1234 | 0.3324 | 0.8843 | 0.202* | |
H26C | 0.1442 | 0.4355 | 0.9454 | 0.202* | |
C27A | 0.0848 (9) | 0.5470 (11) | 0.8259 (8) | 0.323 (12) | |
H27A | 0.0826 | 0.6421 | 0.8261 | 0.484* | |
H27B | 0.0421 | 0.5128 | 0.8550 | 0.484* | |
H27C | 0.0688 | 0.5152 | 0.7787 | 0.484* | |
O3A | 0.64283 (16) | 0.5488 (4) | 0.13801 (11) | 0.0753 (8) | |
C28A | 0.7250 (5) | 0.5447 (11) | 0.1249 (4) | 0.070 (3) | 0.600 (8) |
C29A | 0.8189 (5) | 0.5683 (11) | 0.0382 (4) | 0.090 (3) | 0.600 (8) |
H29A | 0.8291 | 0.6462 | 0.0107 | 0.108* | 0.600 (8) |
H29B | 0.8638 | 0.5694 | 0.0803 | 0.108* | 0.600 (8) |
C30A | 0.8330 (9) | 0.4494 (14) | −0.0028 (8) | 0.133 (7) | 0.600 (8) |
H30A | 0.7881 | 0.4539 | −0.0456 | 0.160* | 0.600 (8) |
C31A | 0.9244 (7) | 0.448 (2) | −0.0261 (6) | 0.158 (10) | 0.600 (8) |
H31A | 0.9706 | 0.4651 | 0.0134 | 0.237* | 0.600 (8) |
H31B | 0.9271 | 0.5150 | −0.0612 | 0.237* | 0.600 (8) |
H31C | 0.9352 | 0.3626 | −0.0455 | 0.237* | 0.600 (8) |
C32A | 0.8133 (10) | 0.3255 (14) | 0.0338 (6) | 0.159 (6) | 0.600 (8) |
H32A | 0.7537 | 0.3316 | 0.0487 | 0.238* | 0.600 (8) |
H32B | 0.8590 | 0.3128 | 0.0741 | 0.238* | 0.600 (8) |
H32C | 0.8144 | 0.2517 | 0.0023 | 0.238* | 0.600 (8) |
O1A | 0.7262 (4) | 0.5751 (9) | 0.0586 (3) | 0.078 (2) | 0.600 (8) |
O28A | 0.7862 (3) | 0.5149 (7) | 0.1697 (2) | 0.079 (2) | 0.600 (8) |
C28X | 0.7172 (12) | 0.469 (2) | 0.1326 (8) | 0.109 (8) | 0.400 (8) |
C29X | 0.8267 (11) | 0.432 (2) | 0.0601 (8) | 0.129 (7) | 0.400 (8) |
H29C | 0.8792 | 0.4566 | 0.0939 | 0.155* | 0.400 (8) |
H29D | 0.8177 | 0.3368 | 0.0623 | 0.155* | 0.400 (8) |
C30X | 0.8391 (11) | 0.4730 (18) | −0.0106 (5) | 0.114 (9) | 0.400 (8) |
H30B | 0.7841 | 0.4577 | −0.0447 | 0.137* | 0.400 (8) |
C31X | 0.920 (2) | 0.398 (3) | −0.0282 (18) | 0.163 (12) | 0.400 (8) |
H31D | 0.9092 | 0.3048 | −0.0241 | 0.245* | 0.400 (8) |
H31E | 0.9735 | 0.4230 | 0.0036 | 0.245* | 0.400 (8) |
H31F | 0.9295 | 0.4183 | −0.0756 | 0.245* | 0.400 (8) |
C32X | 0.8686 (17) | 0.6136 (15) | −0.0085 (13) | 0.172 (11) | 0.400 (8) |
H32D | 0.9161 | 0.6251 | −0.0376 | 0.258* | 0.400 (8) |
H32E | 0.8916 | 0.6379 | 0.0391 | 0.258* | 0.400 (8) |
H32F | 0.8171 | 0.6688 | −0.0256 | 0.258* | 0.400 (8) |
O1X | 0.7429 (6) | 0.5043 (14) | 0.0734 (5) | 0.082 (3) | 0.400 (8) |
O28X | 0.7568 (11) | 0.389 (2) | 0.1714 (8) | 0.183 (8) | 0.400 (8) |
C1B | 0.7935 (2) | 0.1177 (5) | 0.76079 (15) | 0.0679 (11) | |
H1C | 0.7854 | 0.2016 | 0.7361 | 0.082* | |
H1D | 0.7632 | 0.0499 | 0.7301 | 0.082* | |
C2B | 0.7476 (2) | 0.1257 (6) | 0.82599 (16) | 0.0792 (14) | |
H2C | 0.7738 | 0.1978 | 0.8557 | 0.095* | |
H2D | 0.6825 | 0.1426 | 0.8133 | 0.095* | |
C3B | 0.7610 (2) | 0.0028 (6) | 0.86310 (16) | 0.0734 (12) | |
H3B | 0.7343 | −0.0692 | 0.8327 | 0.088* | |
C4B | 0.8601 (2) | −0.0261 (4) | 0.88663 (14) | 0.0599 (9) | |
H4C | 0.8857 | 0.0408 | 0.9200 | 0.072* | |
H4D | 0.8662 | −0.1115 | 0.9100 | 0.072* | |
C5B | 0.91159 (19) | −0.0272 (4) | 0.82505 (13) | 0.0483 (7) | |
C6B | 0.9677 (2) | −0.1216 (3) | 0.81692 (14) | 0.0518 (7) | |
H6B | 0.9733 | −0.1891 | 0.8503 | 0.062* | |
C7B | 1.0243 (2) | −0.1325 (3) | 0.75917 (15) | 0.0519 (7) | |
H7C | 1.0020 | −0.2062 | 0.7291 | 0.062* | |
H7D | 1.0872 | −0.1517 | 0.7790 | 0.062* | |
C8B | 1.02261 (17) | −0.0097 (3) | 0.71575 (13) | 0.0395 (6) | |
H8B | 1.0651 | 0.0555 | 0.7401 | 0.047* | |
C9B | 0.92700 (17) | 0.0469 (3) | 0.70535 (12) | 0.0427 (6) | |
H9B | 0.8863 | −0.0249 | 0.6859 | 0.051* | |
C10B | 0.89517 (18) | 0.0865 (4) | 0.77513 (13) | 0.0470 (7) | |
C11B | 0.9162 (2) | 0.1566 (4) | 0.65148 (14) | 0.0541 (8) | |
H11C | 0.9501 | 0.2335 | 0.6711 | 0.065* | |
H11D | 0.8518 | 0.1811 | 0.6421 | 0.065* | |
C12B | 0.9491 (2) | 0.1207 (3) | 0.58284 (14) | 0.0504 (7) | |
H12C | 0.9100 | 0.0518 | 0.5596 | 0.060* | |
H12D | 0.9445 | 0.1977 | 0.5523 | 0.060* | |
C13B | 1.04646 (19) | 0.0732 (3) | 0.59467 (13) | 0.0416 (6) | |
C14B | 1.05117 (17) | −0.0407 (3) | 0.64579 (13) | 0.0390 (6) | |
H14B | 1.0071 | −0.1066 | 0.6241 | 0.047* | |
C15B | 1.1442 (2) | −0.1000 (4) | 0.64442 (15) | 0.0537 (8) | |
H15C | 1.1445 | −0.1935 | 0.6563 | 0.064* | |
H15D | 1.1903 | −0.0549 | 0.6770 | 0.064* | |
C16B | 1.1614 (2) | −0.0798 (4) | 0.56919 (15) | 0.0591 (9) | |
H16C | 1.1643 | −0.1645 | 0.5457 | 0.071* | |
H16D | 1.2190 | −0.0335 | 0.5680 | 0.071* | |
C17B | 1.08169 (19) | 0.0020 (3) | 0.53318 (13) | 0.0431 (6) | |
H17B | 1.0340 | −0.0641 | 0.5184 | 0.052* | |
C18B | 1.1097 (3) | 0.1845 (4) | 0.62037 (17) | 0.0592 (9) | |
H18D | 1.1723 | 0.1558 | 0.6222 | 0.089* | |
H18E | 1.0987 | 0.2106 | 0.6666 | 0.089* | |
H18F | 1.0988 | 0.2585 | 0.5889 | 0.089* | |
C19B | 0.9464 (3) | 0.2044 (4) | 0.80687 (16) | 0.0600 (9) | |
H19D | 1.0112 | 0.1881 | 0.8106 | 0.090* | |
H19E | 0.9300 | 0.2205 | 0.8528 | 0.090* | |
H19F | 0.9309 | 0.2805 | 0.7776 | 0.090* | |
C20B | 1.0874 (5) | 0.0827 (7) | 0.4660 (3) | 0.0435 (16) | 0.621 (8) |
H20B | 1.1122 | 0.1705 | 0.4797 | 0.052* | 0.621 (8) |
C21B | 0.9951 (4) | 0.1007 (8) | 0.4213 (3) | 0.0646 (18) | 0.621 (8) |
H21D | 0.9705 | 0.0157 | 0.4063 | 0.097* | 0.621 (8) |
H21E | 1.0025 | 0.1534 | 0.3808 | 0.097* | 0.621 (8) |
H21F | 0.9538 | 0.1447 | 0.4483 | 0.097* | 0.621 (8) |
C22B | 1.1516 (9) | 0.0162 (15) | 0.4233 (5) | 0.059 (4) | 0.621 (8) |
H22C | 1.1302 | −0.0737 | 0.4136 | 0.071* | 0.621 (8) |
H22D | 1.2115 | 0.0106 | 0.4516 | 0.071* | 0.621 (8) |
C23B | 1.1631 (5) | 0.0809 (7) | 0.3549 (3) | 0.0525 (15) | 0.621 (8) |
H23C | 1.1067 | 0.0707 | 0.3225 | 0.063* | 0.621 (8) |
H23D | 1.1734 | 0.1750 | 0.3627 | 0.063* | 0.621 (8) |
C24B | 1.2410 (9) | 0.0248 (14) | 0.3219 (5) | 0.068 (4) | 0.621 (8) |
H24C | 1.2298 | −0.0689 | 0.3134 | 0.081* | 0.621 (8) |
H24D | 1.2969 | 0.0329 | 0.3551 | 0.081* | 0.621 (8) |
C25B | 1.2565 (7) | 0.0895 (11) | 0.2538 (4) | 0.055 (3) | 0.621 (8) |
H25B | 1.2607 | 0.1854 | 0.2616 | 0.066* | 0.621 (8) |
C26B | 1.3430 (5) | 0.0451 (12) | 0.2315 (4) | 0.085 (2) | 0.621 (8) |
H26D | 1.3519 | 0.0896 | 0.1888 | 0.128* | 0.621 (8) |
H26E | 1.3405 | −0.0489 | 0.2236 | 0.128* | 0.621 (8) |
H26F | 1.3930 | 0.0655 | 0.2676 | 0.128* | 0.621 (8) |
C27B | 1.1775 (5) | 0.0637 (8) | 0.1970 (3) | 0.074 (2) | 0.621 (8) |
H27D | 1.1671 | −0.0301 | 0.1925 | 0.111* | 0.621 (8) |
H27E | 1.1917 | 0.0984 | 0.1532 | 0.111* | 0.621 (8) |
H27F | 1.1233 | 0.1062 | 0.2089 | 0.111* | 0.621 (8) |
C20Y | 1.1287 (7) | 0.0800 (11) | 0.4809 (5) | 0.041 (2) | 0.379 (8) |
H20C | 1.1825 | 0.1263 | 0.5051 | 0.050* | 0.379 (8) |
C21Y | 1.0588 (9) | 0.1777 (13) | 0.4488 (5) | 0.077 (4) | 0.379 (8) |
H21G | 1.0049 | 0.1315 | 0.4276 | 0.115* | 0.379 (8) |
H21H | 1.0838 | 0.2283 | 0.4136 | 0.115* | 0.379 (8) |
H21I | 1.0429 | 0.2363 | 0.4846 | 0.115* | 0.379 (8) |
C22Y | 1.1562 (14) | −0.008 (2) | 0.4241 (7) | 0.042 (4) | 0.379 (8) |
H22E | 1.1916 | −0.0815 | 0.4457 | 0.051* | 0.379 (8) |
H22F | 1.1012 | −0.0433 | 0.3967 | 0.051* | 0.379 (8) |
C23Y | 1.2115 (9) | 0.0630 (9) | 0.3759 (5) | 0.051 (2) | 0.379 (8) |
H23E | 1.1792 | 0.1428 | 0.3585 | 0.062* | 0.379 (8) |
H23F | 1.2698 | 0.0895 | 0.4022 | 0.062* | 0.379 (8) |
C24Y | 1.2290 (18) | −0.020 (2) | 0.3151 (9) | 0.074 (7) | 0.379 (8) |
H24E | 1.1710 | −0.0554 | 0.2923 | 0.088* | 0.379 (8) |
H24F | 1.2674 | −0.0947 | 0.3324 | 0.088* | 0.379 (8) |
C25Y | 1.2750 (17) | 0.0536 (18) | 0.2615 (10) | 0.066 (6) | 0.379 (8) |
H25C | 1.3278 | 0.1000 | 0.2873 | 0.079* | 0.379 (8) |
C26Y | 1.3105 (13) | −0.0330 (15) | 0.2106 (6) | 0.092 (5) | 0.379 (8) |
H26G | 1.3290 | 0.0195 | 0.1734 | 0.138* | 0.379 (8) |
H26H | 1.2634 | −0.0940 | 0.1916 | 0.138* | 0.379 (8) |
H26I | 1.3624 | −0.0815 | 0.2336 | 0.138* | 0.379 (8) |
C27Y | 1.2136 (7) | 0.1565 (11) | 0.2250 (5) | 0.058 (3) | 0.379 (8) |
H27G | 1.1982 | 0.2202 | 0.2586 | 0.088* | 0.379 (8) |
H27H | 1.1584 | 0.1155 | 0.2022 | 0.088* | 0.379 (8) |
H27I | 1.2444 | 0.2003 | 0.1905 | 0.088* | 0.379 (8) |
C28B | 0.6660 (3) | −0.0958 (7) | 0.93796 (19) | 0.0837 (16) | |
C29B | 0.5596 (4) | −0.1546 (8) | 1.0087 (3) | 0.126 (2) | |
H29E | 0.5928 | −0.2180 | 1.0407 | 0.151* | |
H29F | 0.5300 | −0.2018 | 0.9678 | 0.151* | |
C30B | 0.4897 (4) | −0.0828 (11) | 1.0443 (3) | 0.150 (4) | |
H30C | 0.4547 | −0.0241 | 1.0098 | 0.181* | |
C31B | 0.4251 (4) | −0.1911 (10) | 1.0636 (4) | 0.167 (4) | |
H31G | 0.4051 | −0.2444 | 1.0229 | 0.250* | |
H31H | 0.3727 | −0.1512 | 1.0800 | 0.250* | |
H31I | 0.4568 | −0.2459 | 1.1000 | 0.250* | |
C32B | 0.5290 (5) | −0.0044 (19) | 1.1022 (4) | 0.228 (8) | |
H32G | 0.5706 | 0.0588 | 1.0865 | 0.342* | |
H32H | 0.5619 | −0.0605 | 1.1374 | 0.342* | |
H32I | 0.4812 | 0.0416 | 1.1217 | 0.342* | |
O1B | 0.6205 (2) | −0.0575 (5) | 0.98857 (16) | 0.1116 (14) | |
O3B | 0.71389 (18) | 0.0116 (4) | 0.92377 (13) | 0.0912 (11) | |
O28B | 0.6626 (3) | −0.1942 (5) | 0.91004 (17) | 0.1051 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1A | 0.0357 (13) | 0.071 (2) | 0.0355 (12) | −0.0051 (14) | 0.0065 (10) | −0.0024 (13) |
C2A | 0.0432 (15) | 0.083 (2) | 0.0421 (14) | −0.0087 (16) | 0.0152 (12) | 0.0020 (15) |
C3A | 0.0491 (16) | 0.094 (3) | 0.0346 (12) | 0.0054 (18) | 0.0113 (12) | 0.0025 (16) |
C4A | 0.0488 (16) | 0.077 (2) | 0.0342 (12) | −0.0012 (16) | 0.0092 (11) | −0.0023 (14) |
C5A | 0.0364 (13) | 0.0666 (19) | 0.0317 (11) | −0.0008 (14) | 0.0031 (10) | 0.0012 (13) |
C6A | 0.0487 (16) | 0.0614 (19) | 0.0360 (13) | −0.0080 (15) | 0.0026 (11) | −0.0038 (13) |
C7A | 0.0506 (16) | 0.0535 (17) | 0.0401 (13) | −0.0143 (14) | 0.0031 (12) | −0.0018 (13) |
C8A | 0.0356 (12) | 0.0459 (14) | 0.0343 (11) | −0.0073 (12) | 0.0053 (10) | 0.0004 (11) |
C9A | 0.0368 (13) | 0.0477 (15) | 0.0332 (11) | −0.0052 (12) | 0.0053 (10) | −0.0010 (11) |
C10A | 0.0354 (13) | 0.0598 (18) | 0.0316 (11) | −0.0045 (13) | 0.0053 (10) | 0.0031 (12) |
C11A | 0.0455 (15) | 0.0579 (18) | 0.0371 (12) | −0.0161 (14) | 0.0125 (11) | −0.0059 (13) |
C12A | 0.0471 (15) | 0.0580 (18) | 0.0348 (12) | −0.0112 (14) | 0.0116 (11) | −0.0073 (12) |
C13A | 0.0444 (14) | 0.0421 (15) | 0.0331 (11) | −0.0032 (12) | 0.0127 (10) | 0.0014 (11) |
C14A | 0.0390 (13) | 0.0441 (15) | 0.0402 (12) | −0.0038 (12) | 0.0076 (11) | 0.0017 (12) |
C15A | 0.0498 (16) | 0.066 (2) | 0.0478 (15) | −0.0181 (16) | 0.0128 (13) | −0.0026 (15) |
C16A | 0.0522 (17) | 0.0612 (19) | 0.0475 (15) | −0.0105 (15) | 0.0175 (13) | 0.0058 (14) |
C17A | 0.0469 (15) | 0.0477 (15) | 0.0386 (12) | −0.0032 (13) | 0.0139 (11) | 0.0031 (12) |
C18A | 0.0510 (17) | 0.0533 (17) | 0.0531 (15) | 0.0057 (15) | 0.0166 (13) | 0.0067 (14) |
C19A | 0.0462 (16) | 0.0598 (19) | 0.0421 (13) | −0.0005 (14) | 0.0098 (12) | 0.0076 (13) |
C20A | 0.0625 (18) | 0.0570 (19) | 0.0470 (14) | −0.0016 (16) | 0.0259 (14) | 0.0016 (14) |
C21A | 0.106 (3) | 0.077 (3) | 0.0556 (18) | −0.025 (2) | 0.040 (2) | −0.0186 (19) |
C22A | 0.072 (2) | 0.0619 (19) | 0.0455 (14) | −0.0026 (18) | 0.0273 (14) | 0.0027 (15) |
C23A | 0.096 (3) | 0.070 (2) | 0.072 (2) | 0.003 (2) | 0.053 (2) | −0.0018 (19) |
C24A | 0.078 (2) | 0.095 (3) | 0.0535 (17) | 0.000 (2) | 0.0314 (17) | 0.002 (2) |
C25A | 0.155 (5) | 0.120 (4) | 0.110 (4) | −0.038 (4) | 0.097 (4) | −0.031 (4) |
C26A | 0.159 (6) | 0.188 (7) | 0.070 (3) | −0.071 (6) | 0.058 (3) | −0.014 (4) |
C27A | 0.411 (19) | 0.215 (11) | 0.43 (2) | 0.212 (13) | 0.348 (18) | 0.211 (13) |
O3A | 0.0574 (13) | 0.131 (2) | 0.0417 (10) | 0.0016 (16) | 0.0205 (10) | −0.0020 (14) |
C28A | 0.048 (4) | 0.126 (8) | 0.039 (3) | −0.002 (4) | 0.014 (3) | 0.001 (4) |
C29A | 0.061 (4) | 0.152 (9) | 0.062 (4) | −0.018 (5) | 0.032 (3) | −0.005 (5) |
C30A | 0.114 (10) | 0.178 (14) | 0.123 (11) | 0.075 (9) | 0.075 (8) | 0.023 (9) |
C31A | 0.059 (5) | 0.36 (3) | 0.062 (6) | −0.001 (10) | 0.031 (5) | −0.073 (11) |
C32A | 0.200 (15) | 0.176 (14) | 0.092 (7) | 0.011 (11) | −0.006 (7) | −0.067 (9) |
O1A | 0.056 (3) | 0.143 (6) | 0.042 (2) | 0.019 (4) | 0.024 (2) | 0.020 (3) |
O28A | 0.042 (2) | 0.151 (6) | 0.044 (2) | 0.016 (3) | 0.0056 (17) | −0.017 (3) |
C28X | 0.073 (9) | 0.19 (2) | 0.069 (8) | 0.039 (13) | 0.048 (7) | 0.039 (12) |
C29X | 0.106 (11) | 0.18 (2) | 0.111 (11) | 0.022 (13) | 0.059 (9) | 0.004 (13) |
C30X | 0.086 (11) | 0.23 (2) | 0.027 (4) | −0.051 (13) | −0.005 (5) | −0.053 (8) |
C31X | 0.18 (3) | 0.16 (2) | 0.15 (3) | 0.007 (18) | 0.04 (2) | −0.027 (19) |
C32X | 0.22 (2) | 0.114 (13) | 0.21 (2) | −0.010 (14) | 0.15 (2) | −0.052 (15) |
O1X | 0.054 (4) | 0.148 (10) | 0.048 (4) | 0.010 (6) | 0.020 (4) | −0.014 (5) |
O28X | 0.160 (12) | 0.24 (2) | 0.179 (12) | 0.097 (13) | 0.121 (10) | 0.094 (13) |
C1B | 0.0433 (16) | 0.124 (3) | 0.0378 (13) | 0.026 (2) | 0.0093 (12) | −0.0037 (18) |
C2B | 0.0464 (17) | 0.152 (4) | 0.0418 (15) | 0.032 (2) | 0.0143 (14) | −0.003 (2) |
C3B | 0.0447 (16) | 0.138 (4) | 0.0413 (15) | −0.003 (2) | 0.0208 (13) | −0.021 (2) |
C4B | 0.0521 (17) | 0.094 (3) | 0.0365 (13) | −0.0026 (19) | 0.0173 (12) | −0.0024 (16) |
C5B | 0.0381 (13) | 0.077 (2) | 0.0315 (12) | −0.0058 (15) | 0.0093 (10) | −0.0060 (13) |
C6B | 0.0565 (17) | 0.064 (2) | 0.0370 (13) | −0.0003 (16) | 0.0135 (13) | 0.0064 (14) |
C7B | 0.0552 (17) | 0.0620 (19) | 0.0413 (14) | 0.0085 (16) | 0.0167 (13) | 0.0041 (14) |
C8B | 0.0327 (12) | 0.0524 (16) | 0.0347 (11) | 0.0001 (12) | 0.0099 (10) | −0.0013 (12) |
C9B | 0.0318 (13) | 0.0647 (18) | 0.0322 (11) | 0.0019 (13) | 0.0070 (10) | −0.0034 (12) |
C10B | 0.0347 (13) | 0.075 (2) | 0.0321 (11) | 0.0090 (14) | 0.0070 (10) | −0.0051 (13) |
C11B | 0.0546 (17) | 0.072 (2) | 0.0373 (13) | 0.0199 (16) | 0.0116 (12) | 0.0000 (14) |
C12B | 0.0541 (17) | 0.0635 (19) | 0.0355 (12) | 0.0114 (15) | 0.0126 (12) | 0.0036 (13) |
C13B | 0.0427 (14) | 0.0468 (15) | 0.0375 (12) | −0.0047 (12) | 0.0132 (11) | −0.0025 (12) |
C14B | 0.0352 (12) | 0.0456 (15) | 0.0376 (12) | −0.0023 (12) | 0.0103 (10) | −0.0007 (12) |
C15B | 0.0470 (16) | 0.073 (2) | 0.0440 (14) | 0.0105 (16) | 0.0151 (12) | 0.0018 (15) |
C16B | 0.0439 (15) | 0.091 (3) | 0.0450 (14) | 0.0052 (17) | 0.0169 (12) | −0.0051 (17) |
C17B | 0.0486 (15) | 0.0444 (15) | 0.0401 (12) | −0.0037 (13) | 0.0195 (11) | −0.0032 (12) |
C18B | 0.073 (2) | 0.0560 (19) | 0.0544 (16) | −0.0219 (17) | 0.0298 (16) | −0.0134 (15) |
C19B | 0.071 (2) | 0.067 (2) | 0.0424 (15) | 0.0064 (18) | 0.0102 (15) | −0.0093 (15) |
C20B | 0.048 (4) | 0.049 (4) | 0.038 (3) | −0.008 (4) | 0.021 (3) | −0.007 (3) |
C21B | 0.059 (3) | 0.092 (4) | 0.046 (3) | 0.021 (3) | 0.019 (2) | 0.021 (3) |
C22B | 0.050 (5) | 0.072 (7) | 0.055 (6) | 0.002 (4) | 0.007 (4) | −0.004 (4) |
C23B | 0.059 (4) | 0.059 (4) | 0.043 (3) | −0.015 (3) | 0.021 (3) | −0.008 (3) |
C24B | 0.051 (4) | 0.113 (10) | 0.042 (4) | −0.001 (6) | 0.016 (3) | 0.007 (5) |
C25B | 0.072 (6) | 0.059 (7) | 0.040 (4) | −0.026 (6) | 0.027 (4) | −0.018 (5) |
C26B | 0.077 (5) | 0.116 (7) | 0.072 (4) | 0.003 (5) | 0.043 (4) | 0.009 (5) |
C27B | 0.089 (5) | 0.091 (5) | 0.046 (3) | −0.008 (4) | 0.021 (3) | 0.001 (3) |
C20Y | 0.039 (5) | 0.040 (5) | 0.048 (5) | 0.006 (5) | 0.018 (4) | 0.008 (4) |
C21Y | 0.091 (9) | 0.089 (8) | 0.059 (5) | 0.057 (8) | 0.040 (6) | 0.034 (6) |
C22Y | 0.062 (10) | 0.049 (7) | 0.024 (6) | 0.000 (5) | 0.035 (6) | 0.006 (4) |
C23Y | 0.064 (6) | 0.038 (4) | 0.056 (6) | −0.004 (5) | 0.024 (5) | 0.000 (4) |
C24Y | 0.097 (15) | 0.086 (12) | 0.049 (8) | 0.021 (9) | 0.049 (9) | 0.017 (7) |
C25Y | 0.093 (11) | 0.053 (9) | 0.057 (7) | 0.010 (7) | 0.031 (6) | 0.017 (6) |
C26Y | 0.149 (14) | 0.089 (9) | 0.055 (6) | 0.032 (9) | 0.071 (9) | 0.018 (6) |
C27Y | 0.060 (6) | 0.063 (7) | 0.054 (5) | 0.006 (5) | 0.017 (4) | 0.016 (5) |
C28B | 0.0471 (19) | 0.161 (5) | 0.0452 (18) | 0.017 (3) | 0.0151 (15) | 0.013 (3) |
C29B | 0.080 (3) | 0.200 (7) | 0.110 (4) | 0.014 (4) | 0.057 (3) | 0.050 (5) |
C30B | 0.069 (3) | 0.306 (11) | 0.085 (3) | 0.015 (5) | 0.043 (3) | 0.064 (5) |
C31B | 0.106 (5) | 0.260 (11) | 0.151 (5) | 0.024 (6) | 0.081 (4) | 0.099 (7) |
C32B | 0.121 (5) | 0.47 (2) | 0.110 (5) | 0.014 (10) | 0.062 (4) | 0.013 (10) |
O1B | 0.0779 (18) | 0.191 (4) | 0.0781 (17) | 0.003 (2) | 0.0555 (15) | −0.002 (2) |
O3B | 0.0659 (15) | 0.159 (3) | 0.0574 (13) | −0.014 (2) | 0.0397 (13) | −0.0236 (18) |
O28B | 0.115 (3) | 0.137 (3) | 0.0735 (19) | 0.013 (3) | 0.0499 (19) | 0.017 (2) |
C1A—C2A | 1.541 (4) | C2B—H2C | 0.990 |
C1A—C10A | 1.546 (4) | C2B—H2D | 0.990 |
C1A—H1A | 0.990 | C3B—O3B | 1.469 (3) |
C1A—H1B | 0.990 | C3B—C4B | 1.524 (5) |
C2A—C3A | 1.506 (5) | C3B—H3B | 1.000 |
C2A—H2A | 0.990 | C4B—C5B | 1.521 (4) |
C2A—H2B | 0.990 | C4B—H4C | 0.990 |
C3A—O3A | 1.462 (3) | C4B—H4D | 0.990 |
C3A—C4A | 1.510 (4) | C5B—C6B | 1.311 (5) |
C3A—H3A | 1.000 | C5B—C10B | 1.523 (5) |
C4A—C5A | 1.522 (3) | C6B—C7B | 1.510 (4) |
C4A—H4A | 0.990 | C6B—H6B | 0.950 |
C4A—H4B | 0.990 | C7B—C8B | 1.523 (4) |
C5A—C6A | 1.324 (4) | C7B—H7C | 0.990 |
C5A—C10A | 1.528 (4) | C7B—H7D | 0.990 |
C6A—C7A | 1.494 (4) | C8B—C14B | 1.526 (3) |
C6A—H6A | 0.950 | C8B—C9B | 1.536 (4) |
C7A—C8A | 1.532 (4) | C8B—H8B | 1.000 |
C7A—H7A | 0.990 | C9B—C11B | 1.540 (4) |
C7A—H7B | 0.990 | C9B—C10B | 1.564 (3) |
C8A—C14A | 1.524 (3) | C9B—H9B | 1.000 |
C8A—C9A | 1.537 (4) | C10B—C19B | 1.523 (5) |
C8A—H8A | 1.000 | C11B—C12B | 1.541 (4) |
C9A—C11A | 1.546 (4) | C11B—H11C | 0.990 |
C9A—C10A | 1.558 (3) | C11B—H11D | 0.990 |
C9A—H9A | 1.000 | C12B—C13B | 1.528 (4) |
C10A—C19A | 1.540 (5) | C12B—H12C | 0.990 |
C11A—C12A | 1.541 (3) | C12B—H12D | 0.990 |
C11A—H11A | 0.990 | C13B—C18B | 1.529 (4) |
C11A—H11B | 0.990 | C13B—C14B | 1.538 (4) |
C12A—C13A | 1.531 (4) | C13B—C17B | 1.565 (4) |
C12A—H12A | 0.990 | C14B—C15B | 1.528 (4) |
C12A—H12B | 0.990 | C14B—H14B | 1.000 |
C13A—C14A | 1.539 (4) | C15B—C16B | 1.546 (4) |
C13A—C18A | 1.541 (4) | C15B—H15C | 0.990 |
C13A—C17A | 1.558 (4) | C15B—H15D | 0.990 |
C14A—C15A | 1.525 (4) | C16B—C17B | 1.550 (5) |
C14A—H14A | 1.000 | C16B—H16C | 0.990 |
C15A—C16A | 1.535 (4) | C16B—H16D | 0.990 |
C15A—H15A | 0.990 | C17B—C20Y | 1.548 (9) |
C15A—H15B | 0.990 | C17B—C20B | 1.570 (7) |
C16A—C17A | 1.545 (4) | C17B—H17B | 1.000 |
C16A—H16A | 0.990 | C18B—H18D | 0.980 |
C16A—H16B | 0.990 | C18B—H18E | 0.980 |
C17A—C20A | 1.543 (4) | C18B—H18F | 0.980 |
C17A—H17A | 1.000 | C19B—H19D | 0.980 |
C18A—H18A | 0.980 | C19B—H19E | 0.980 |
C18A—H18B | 0.980 | C19B—H19F | 0.980 |
C18A—H18C | 0.980 | C20B—C22B | 1.524 (11) |
C19A—H19A | 0.980 | C20B—C21B | 1.544 (8) |
C19A—H19B | 0.980 | C20B—H20B | 1.000 |
C19A—H19C | 0.980 | C21B—H21D | 0.980 |
C20A—C21A | 1.520 (5) | C21B—H21E | 0.980 |
C20A—C22A | 1.546 (4) | C21B—H21F | 0.980 |
C20A—H20A | 1.000 | C22B—C23B | 1.528 (11) |
C21A—H21A | 0.980 | C22B—H22C | 0.990 |
C21A—H21B | 0.980 | C22B—H22D | 0.990 |
C21A—H21C | 0.980 | C23B—C24B | 1.526 (12) |
C22A—C23A | 1.512 (4) | C23B—H23C | 0.990 |
C22A—H22A | 0.990 | C23B—H23D | 0.990 |
C22A—H22B | 0.990 | C24B—C25B | 1.539 (11) |
C23A—C24A | 1.511 (5) | C24B—H24C | 0.990 |
C23A—H23A | 0.990 | C24B—H24D | 0.990 |
C23A—H23B | 0.990 | C25B—C26B | 1.496 (11) |
C24A—C25A | 1.498 (5) | C25B—C27B | 1.532 (10) |
C24A—H24A | 0.990 | C25B—H25B | 1.000 |
C24A—H24B | 0.990 | C26B—H26D | 0.980 |
C25A—C27A | 1.471 (14) | C26B—H26E | 0.980 |
C25A—C26A | 1.514 (9) | C26B—H26F | 0.980 |
C25A—H25A | 1.000 | C27B—H27D | 0.980 |
C26A—H26A | 0.980 | C27B—H27E | 0.980 |
C26A—H26B | 0.980 | C27B—H27F | 0.980 |
C26A—H26C | 0.980 | C20Y—C21Y | 1.524 (11) |
C27A—H27A | 0.980 | C20Y—C22Y | 1.533 (15) |
C27A—H27B | 0.980 | C20Y—H20C | 1.000 |
C27A—H27C | 0.980 | C21Y—H21G | 0.980 |
O3A—C28A | 1.295 (8) | C21Y—H21H | 0.980 |
O3A—C28X | 1.405 (13) | C21Y—H21I | 0.980 |
C28A—O28A | 1.217 (10) | C22Y—C23Y | 1.526 (13) |
C28A—O1A | 1.340 (8) | C22Y—H22E | 0.990 |
C29A—C30A | 1.496 (13) | C22Y—H22F | 0.990 |
C29A—O1A | 1.502 (8) | C23Y—C24Y | 1.521 (16) |
C29A—H29A | 0.990 | C23Y—H23E | 0.990 |
C29A—H29B | 0.990 | C23Y—H23F | 0.990 |
C30A—C31A | 1.505 (12) | C24Y—C25Y | 1.535 (17) |
C30A—C32A | 1.514 (15) | C24Y—H24E | 0.990 |
C30A—H30A | 1.000 | C24Y—H24F | 0.990 |
C31A—H31A | 0.980 | C25Y—C26Y | 1.491 (16) |
C31A—H31B | 0.980 | C25Y—C27Y | 1.517 (15) |
C31A—H31C | 0.980 | C25Y—H25C | 1.000 |
C32A—H32A | 0.980 | C26Y—H26G | 0.980 |
C32A—H32B | 0.980 | C26Y—H26H | 0.980 |
C32A—H32C | 0.980 | C26Y—H26I | 0.980 |
C28X—O28X | 1.214 (14) | C27Y—H27G | 0.980 |
C28X—O1X | 1.325 (13) | C27Y—H27H | 0.980 |
C29X—C30X | 1.485 (15) | C27Y—H27I | 0.980 |
C29X—O1X | 1.515 (14) | C28B—O28B | 1.150 (7) |
C29X—H29C | 0.990 | C28B—O1B | 1.340 (5) |
C29X—H29D | 0.990 | C28B—O3B | 1.368 (7) |
C30X—C32X | 1.513 (17) | C29B—O1B | 1.446 (8) |
C30X—C31X | 1.517 (17) | C29B—C30B | 1.529 (9) |
C30X—H30B | 1.000 | C29B—H29E | 0.990 |
C31X—H31D | 0.980 | C29B—H29F | 0.990 |
C31X—H31E | 0.980 | C30B—C32B | 1.450 (15) |
C31X—H31F | 0.980 | C30B—C31B | 1.559 (12) |
C32X—H32D | 0.980 | C30B—H30C | 1.000 |
C32X—H32E | 0.980 | C31B—H31G | 0.980 |
C32X—H32F | 0.980 | C31B—H31H | 0.980 |
C1B—C2B | 1.536 (4) | C31B—H31I | 0.980 |
C1B—C10B | 1.546 (4) | C32B—H32G | 0.980 |
C1B—H1C | 0.990 | C32B—H32H | 0.980 |
C1B—H1D | 0.990 | C32B—H32I | 0.980 |
C2B—C3B | 1.460 (7) | ||
C2A—C1A—C10A | 113.2 (2) | C1B—C2B—H2C | 109.9 |
C2A—C1A—H1A | 108.9 | C3B—C2B—H2D | 109.9 |
C10A—C1A—H1A | 108.9 | C1B—C2B—H2D | 109.9 |
C2A—C1A—H1B | 108.9 | H2C—C2B—H2D | 108.3 |
C10A—C1A—H1B | 108.9 | C2B—C3B—O3B | 107.5 (4) |
H1A—C1A—H1B | 107.8 | C2B—C3B—C4B | 112.4 (4) |
C3A—C2A—C1A | 110.0 (3) | O3B—C3B—C4B | 109.1 (3) |
C3A—C2A—H2A | 109.7 | C2B—C3B—H3B | 109.3 |
C1A—C2A—H2A | 109.7 | O3B—C3B—H3B | 109.3 |
C3A—C2A—H2B | 109.7 | C4B—C3B—H3B | 109.3 |
C1A—C2A—H2B | 109.7 | C5B—C4B—C3B | 110.1 (2) |
H2A—C2A—H2B | 108.2 | C5B—C4B—H4C | 109.6 |
O3A—C3A—C2A | 110.8 (3) | C3B—C4B—H4C | 109.6 |
O3A—C3A—C4A | 105.7 (2) | C5B—C4B—H4D | 109.6 |
C2A—C3A—C4A | 111.2 (3) | C3B—C4B—H4D | 109.6 |
O3A—C3A—H3A | 109.7 | H4C—C4B—H4D | 108.2 |
C2A—C3A—H3A | 109.7 | C6B—C5B—C4B | 120.5 (3) |
C4A—C3A—H3A | 109.7 | C6B—C5B—C10B | 122.8 (2) |
C3A—C4A—C5A | 111.8 (2) | C4B—C5B—C10B | 116.7 (3) |
C3A—C4A—H4A | 109.3 | C5B—C6B—C7B | 125.7 (3) |
C5A—C4A—H4A | 109.3 | C5B—C6B—H6B | 117.1 |
C3A—C4A—H4B | 109.3 | C7B—C6B—H6B | 117.1 |
C5A—C4A—H4B | 109.3 | C6B—C7B—C8B | 112.9 (3) |
H4A—C4A—H4B | 107.9 | C6B—C7B—H7C | 109.0 |
C6A—C5A—C4A | 119.5 (3) | C8B—C7B—H7C | 109.0 |
C6A—C5A—C10A | 123.6 (2) | C6B—C7B—H7D | 109.0 |
C4A—C5A—C10A | 116.9 (3) | C8B—C7B—H7D | 109.0 |
C5A—C6A—C7A | 124.5 (3) | H7C—C7B—H7D | 107.8 |
C5A—C6A—H6A | 117.8 | C7B—C8B—C14B | 110.1 (2) |
C7A—C6A—H6A | 117.8 | C7B—C8B—C9B | 109.4 (2) |
C6A—C7A—C8A | 112.6 (3) | C14B—C8B—C9B | 109.5 (2) |
C6A—C7A—H7A | 109.1 | C7B—C8B—H8B | 109.3 |
C8A—C7A—H7A | 109.1 | C14B—C8B—H8B | 109.3 |
C6A—C7A—H7B | 109.1 | C9B—C8B—H8B | 109.3 |
C8A—C7A—H7B | 109.1 | C8B—C9B—C11B | 112.2 (2) |
H7A—C7A—H7B | 107.8 | C8B—C9B—C10B | 112.1 (2) |
C14A—C8A—C7A | 110.3 (2) | C11B—C9B—C10B | 113.1 (3) |
C14A—C8A—C9A | 110.1 (2) | C8B—C9B—H9B | 106.3 |
C7A—C8A—C9A | 109.6 (2) | C11B—C9B—H9B | 106.3 |
C14A—C8A—H8A | 109.0 | C10B—C9B—H9B | 106.3 |
C7A—C8A—H8A | 109.0 | C19B—C10B—C5B | 108.8 (2) |
C9A—C8A—H8A | 109.0 | C19B—C10B—C1B | 109.7 (3) |
C8A—C9A—C11A | 111.9 (2) | C5B—C10B—C1B | 110.1 (3) |
C8A—C9A—C10A | 111.25 (19) | C19B—C10B—C9B | 111.5 (2) |
C11A—C9A—C10A | 113.0 (2) | C5B—C10B—C9B | 108.7 (3) |
C8A—C9A—H9A | 106.8 | C1B—C10B—C9B | 108.0 (2) |
C11A—C9A—H9A | 106.8 | C9B—C11B—C12B | 114.0 (3) |
C10A—C9A—H9A | 106.8 | C9B—C11B—H11C | 108.8 |
C5A—C10A—C19A | 109.1 (2) | C12B—C11B—H11C | 108.8 |
C5A—C10A—C1A | 108.7 (2) | C9B—C11B—H11D | 108.8 |
C19A—C10A—C1A | 108.9 (3) | C12B—C11B—H11D | 108.8 |
C5A—C10A—C9A | 109.6 (2) | H11C—C11B—H11D | 107.6 |
C19A—C10A—C9A | 111.5 (2) | C13B—C12B—C11B | 111.1 (2) |
C1A—C10A—C9A | 108.9 (2) | C13B—C12B—H12C | 109.4 |
C12A—C11A—C9A | 114.0 (2) | C11B—C12B—H12C | 109.4 |
C12A—C11A—H11A | 108.7 | C13B—C12B—H12D | 109.4 |
C9A—C11A—H11A | 108.7 | C11B—C12B—H12D | 109.4 |
C12A—C11A—H11B | 108.7 | H12C—C12B—H12D | 108.0 |
C9A—C11A—H11B | 108.7 | C12B—C13B—C18B | 110.3 (3) |
H11A—C11A—H11B | 107.6 | C12B—C13B—C14B | 107.4 (2) |
C13A—C12A—C11A | 111.8 (2) | C18B—C13B—C14B | 112.8 (2) |
C13A—C12A—H12A | 109.3 | C12B—C13B—C17B | 116.9 (2) |
C11A—C12A—H12A | 109.3 | C18B—C13B—C17B | 110.2 (2) |
C13A—C12A—H12B | 109.3 | C14B—C13B—C17B | 98.9 (2) |
C11A—C12A—H12B | 109.3 | C8B—C14B—C15B | 118.1 (2) |
H12A—C12A—H12B | 107.9 | C8B—C14B—C13B | 115.6 (2) |
C12A—C13A—C14A | 106.1 (2) | C15B—C14B—C13B | 104.7 (2) |
C12A—C13A—C18A | 110.8 (2) | C8B—C14B—H14B | 105.8 |
C14A—C13A—C18A | 112.7 (2) | C15B—C14B—H14B | 105.8 |
C12A—C13A—C17A | 116.9 (2) | C13B—C14B—H14B | 105.8 |
C14A—C13A—C17A | 99.9 (2) | C14B—C15B—C16B | 103.7 (2) |
C18A—C13A—C17A | 109.9 (2) | C14B—C15B—H15C | 111.0 |
C8A—C14A—C15A | 117.6 (2) | C16B—C15B—H15C | 111.0 |
C8A—C14A—C13A | 114.5 (2) | C14B—C15B—H15D | 111.0 |
C15A—C14A—C13A | 104.9 (2) | C16B—C15B—H15D | 111.0 |
C8A—C14A—H14A | 106.4 | H15C—C15B—H15D | 109.0 |
C15A—C14A—H14A | 106.4 | C15B—C16B—C17B | 106.7 (2) |
C13A—C14A—H14A | 106.4 | C15B—C16B—H16C | 110.4 |
C14A—C15A—C16A | 103.1 (2) | C17B—C16B—H16C | 110.4 |
C14A—C15A—H15A | 111.2 | C15B—C16B—H16D | 110.4 |
C16A—C15A—H15A | 111.2 | C17B—C16B—H16D | 110.4 |
C14A—C15A—H15B | 111.2 | H16C—C16B—H16D | 108.6 |
C16A—C15A—H15B | 111.2 | C20Y—C17B—C16B | 101.0 (4) |
H15A—C15A—H15B | 109.1 | C20Y—C17B—C13B | 120.0 (5) |
C15A—C16A—C17A | 108.1 (2) | C16B—C17B—C13B | 103.1 (2) |
C15A—C16A—H16A | 110.1 | C16B—C17B—C20B | 122.8 (3) |
C17A—C16A—H16A | 110.1 | C13B—C17B—C20B | 117.5 (3) |
C15A—C16A—H16B | 110.1 | C20Y—C17B—H17B | 122.3 |
C17A—C16A—H16B | 110.1 | C16B—C17B—H17B | 103.7 |
H16A—C16A—H16B | 108.4 | C13B—C17B—H17B | 103.7 |
C20A—C17A—C16A | 111.6 (2) | C20B—C17B—H17B | 103.7 |
C20A—C17A—C13A | 119.8 (3) | C13B—C18B—H18D | 109.5 |
C16A—C17A—C13A | 103.1 (2) | C13B—C18B—H18E | 109.5 |
C20A—C17A—H17A | 107.2 | H18D—C18B—H18E | 109.5 |
C16A—C17A—H17A | 107.2 | C13B—C18B—H18F | 109.5 |
C13A—C17A—H17A | 107.2 | H18D—C18B—H18F | 109.5 |
C13A—C18A—H18A | 109.5 | H18E—C18B—H18F | 109.5 |
C13A—C18A—H18B | 109.5 | C10B—C19B—H19D | 109.5 |
H18A—C18A—H18B | 109.5 | C10B—C19B—H19E | 109.5 |
C13A—C18A—H18C | 109.5 | H19D—C19B—H19E | 109.5 |
H18A—C18A—H18C | 109.5 | C10B—C19B—H19F | 109.5 |
H18B—C18A—H18C | 109.5 | H19D—C19B—H19F | 109.5 |
C10A—C19A—H19A | 109.5 | H19E—C19B—H19F | 109.5 |
C10A—C19A—H19B | 109.5 | C22B—C20B—C21B | 109.2 (6) |
H19A—C19A—H19B | 109.5 | C22B—C20B—C17B | 109.6 (6) |
C10A—C19A—H19C | 109.5 | C21B—C20B—C17B | 113.0 (4) |
H19A—C19A—H19C | 109.5 | C22B—C20B—H20B | 108.3 |
H19B—C19A—H19C | 109.5 | C21B—C20B—H20B | 108.3 |
C21A—C20A—C17A | 113.2 (3) | C17B—C20B—H20B | 108.3 |
C21A—C20A—C22A | 109.5 (3) | C20B—C22B—C23B | 116.3 (9) |
C17A—C20A—C22A | 109.2 (3) | C20B—C22B—H22C | 108.2 |
C21A—C20A—H20A | 108.3 | C23B—C22B—H22C | 108.2 |
C17A—C20A—H20A | 108.3 | C20B—C22B—H22D | 108.2 |
C22A—C20A—H20A | 108.3 | C23B—C22B—H22D | 108.2 |
C20A—C21A—H21A | 109.5 | H22C—C22B—H22D | 107.4 |
C20A—C21A—H21B | 109.5 | C24B—C23B—C22B | 113.1 (8) |
H21A—C21A—H21B | 109.5 | C24B—C23B—H23C | 109.0 |
C20A—C21A—H21C | 109.5 | C22B—C23B—H23C | 109.0 |
H21A—C21A—H21C | 109.5 | C24B—C23B—H23D | 109.0 |
H21B—C21A—H21C | 109.5 | C22B—C23B—H23D | 109.0 |
C23A—C22A—C20A | 116.4 (3) | H23C—C23B—H23D | 107.8 |
C23A—C22A—H22A | 108.2 | C23B—C24B—C25B | 114.9 (9) |
C20A—C22A—H22A | 108.2 | C23B—C24B—H24C | 108.5 |
C23A—C22A—H22B | 108.2 | C25B—C24B—H24C | 108.5 |
C20A—C22A—H22B | 108.2 | C23B—C24B—H24D | 108.5 |
H22A—C22A—H22B | 107.4 | C25B—C24B—H24D | 108.5 |
C24A—C23A—C22A | 113.2 (4) | H24C—C24B—H24D | 107.5 |
C24A—C23A—H23A | 108.9 | C26B—C25B—C27B | 110.5 (7) |
C22A—C23A—H23A | 108.9 | C26B—C25B—C24B | 111.2 (9) |
C24A—C23A—H23B | 108.9 | C27B—C25B—C24B | 111.2 (8) |
C22A—C23A—H23B | 108.9 | C26B—C25B—H25B | 107.9 |
H23A—C23A—H23B | 107.8 | C27B—C25B—H25B | 107.9 |
C25A—C24A—C23A | 118.0 (4) | C24B—C25B—H25B | 107.9 |
C25A—C24A—H24A | 107.8 | C21Y—C20Y—C22Y | 109.2 (11) |
C23A—C24A—H24A | 107.8 | C21Y—C20Y—C17B | 105.4 (7) |
C25A—C24A—H24B | 107.8 | C22Y—C20Y—C17B | 111.6 (9) |
C23A—C24A—H24B | 107.8 | C21Y—C20Y—H20C | 110.2 |
H24A—C24A—H24B | 107.2 | C22Y—C20Y—H20C | 110.2 |
C27A—C25A—C24A | 108.4 (7) | C17B—C20Y—H20C | 110.2 |
C27A—C25A—C26A | 106.8 (5) | C20Y—C21Y—H21G | 109.5 |
C24A—C25A—C26A | 111.4 (6) | C20Y—C21Y—H21H | 109.5 |
C27A—C25A—H25A | 110.1 | H21G—C21Y—H21H | 109.5 |
C24A—C25A—H25A | 110.1 | C20Y—C21Y—H21I | 109.5 |
C26A—C25A—H25A | 110.1 | H21G—C21Y—H21I | 109.5 |
C25A—C26A—H26A | 109.5 | H21H—C21Y—H21I | 109.5 |
C25A—C26A—H26B | 109.5 | C23Y—C22Y—C20Y | 113.1 (13) |
H26A—C26A—H26B | 109.5 | C23Y—C22Y—H22E | 109.0 |
C25A—C26A—H26C | 109.5 | C20Y—C22Y—H22E | 109.0 |
H26A—C26A—H26C | 109.5 | C23Y—C22Y—H22F | 109.0 |
H26B—C26A—H26C | 109.5 | C20Y—C22Y—H22F | 109.0 |
C25A—C27A—H27A | 109.5 | H22E—C22Y—H22F | 107.8 |
C25A—C27A—H27B | 109.5 | C24Y—C23Y—C22Y | 112.6 (11) |
H27A—C27A—H27B | 109.5 | C24Y—C23Y—H23E | 109.1 |
C25A—C27A—H27C | 109.5 | C22Y—C23Y—H23E | 109.1 |
H27A—C27A—H27C | 109.5 | C24Y—C23Y—H23F | 109.1 |
H27B—C27A—H27C | 109.5 | C22Y—C23Y—H23F | 109.1 |
C28A—O3A—C3A | 122.4 (4) | H23E—C23Y—H23F | 107.8 |
C28X—O3A—C3A | 105.2 (6) | C23Y—C24Y—C25Y | 113.5 (15) |
O28A—C28A—O3A | 120.6 (6) | C23Y—C24Y—H24E | 108.9 |
O28A—C28A—O1A | 130.4 (7) | C25Y—C24Y—H24E | 108.9 |
O3A—C28A—O1A | 109.0 (6) | C23Y—C24Y—H24F | 108.9 |
C30A—C29A—O1A | 112.8 (8) | C25Y—C24Y—H24F | 108.9 |
C30A—C29A—H29A | 109.0 | H24E—C24Y—H24F | 107.7 |
O1A—C29A—H29A | 109.0 | C26Y—C25Y—C27Y | 110.6 (14) |
C30A—C29A—H29B | 109.0 | C26Y—C25Y—C24Y | 113.4 (14) |
O1A—C29A—H29B | 109.0 | C27Y—C25Y—C24Y | 111.6 (17) |
H29A—C29A—H29B | 107.8 | C26Y—C25Y—H25C | 107.0 |
C29A—C30A—C31A | 112.0 (13) | C27Y—C25Y—H25C | 107.0 |
C29A—C30A—C32A | 112.6 (11) | C24Y—C25Y—H25C | 107.0 |
C31A—C30A—C32A | 112.4 (13) | C25Y—C26Y—H26G | 109.5 |
C29A—C30A—H30A | 106.4 | C25Y—C26Y—H26H | 109.5 |
C31A—C30A—H30A | 106.4 | H26G—C26Y—H26H | 109.5 |
C32A—C30A—H30A | 106.4 | C25Y—C26Y—H26I | 109.5 |
C28A—O1A—C29A | 112.6 (6) | H26G—C26Y—H26I | 109.5 |
O28X—C28X—O1X | 124.0 (11) | H26H—C26Y—H26I | 109.5 |
O28X—C28X—O3A | 132.4 (10) | C25Y—C27Y—H27G | 109.5 |
O1X—C28X—O3A | 103.5 (10) | C25Y—C27Y—H27H | 109.5 |
C30X—C29X—O1X | 103.6 (12) | H27G—C27Y—H27H | 109.5 |
C30X—C29X—H29C | 111.0 | C25Y—C27Y—H27I | 109.5 |
O1X—C29X—H29C | 111.0 | H27G—C27Y—H27I | 109.5 |
C30X—C29X—H29D | 111.0 | H27H—C27Y—H27I | 109.5 |
O1X—C29X—H29D | 111.0 | O28B—C28B—O1B | 128.2 (6) |
H29C—C29X—H29D | 109.0 | O28B—C28B—O3B | 127.3 (4) |
C29X—C30X—C32X | 108.8 (13) | O1B—C28B—O3B | 104.4 (6) |
C29X—C30X—C31X | 106.0 (16) | O1B—C29B—C30B | 106.8 (7) |
C32X—C30X—C31X | 104.6 (16) | O1B—C29B—H29E | 110.4 |
C29X—C30X—H30B | 112.3 | C30B—C29B—H29E | 110.4 |
C32X—C30X—H30B | 112.3 | O1B—C29B—H29F | 110.4 |
C31X—C30X—H30B | 112.3 | C30B—C29B—H29F | 110.4 |
C30X—C31X—H31D | 109.5 | H29E—C29B—H29F | 108.6 |
C30X—C31X—H31E | 109.5 | C32B—C30B—C29B | 113.3 (6) |
H31D—C31X—H31E | 109.5 | C32B—C30B—C31B | 114.1 (6) |
C30X—C31X—H31F | 109.5 | C29B—C30B—C31B | 104.7 (8) |
H31D—C31X—H31F | 109.5 | C32B—C30B—H30C | 108.2 |
H31E—C31X—H31F | 109.5 | C29B—C30B—H30C | 108.2 |
C30X—C32X—H32D | 109.5 | C31B—C30B—H30C | 108.2 |
C30X—C32X—H32E | 109.5 | C30B—C31B—H31G | 109.5 |
H32D—C32X—H32E | 109.5 | C30B—C31B—H31H | 109.5 |
C30X—C32X—H32F | 109.5 | H31G—C31B—H31H | 109.5 |
H32D—C32X—H32F | 109.5 | C30B—C31B—H31I | 109.5 |
H32E—C32X—H32F | 109.5 | H31G—C31B—H31I | 109.5 |
C28X—O1X—C29X | 111.3 (11) | H31H—C31B—H31I | 109.5 |
C2B—C1B—C10B | 113.9 (2) | C30B—C32B—H32G | 109.5 |
C2B—C1B—H1C | 108.8 | C30B—C32B—H32H | 109.5 |
C10B—C1B—H1C | 108.8 | H32G—C32B—H32H | 109.5 |
C2B—C1B—H1D | 108.8 | C30B—C32B—H32I | 109.5 |
C10B—C1B—H1D | 108.8 | H32G—C32B—H32I | 109.5 |
H1C—C1B—H1D | 107.7 | H32H—C32B—H32I | 109.5 |
C3B—C2B—C1B | 108.7 (3) | C28B—O1B—C29B | 113.9 (5) |
C3B—C2B—H2C | 109.9 | C28B—O3B—C3B | 116.1 (4) |
C10A—C1A—C2A—C3A | −58.6 (4) | C2B—C3B—C4B—C5B | −57.2 (4) |
C1A—C2A—C3A—O3A | 176.1 (3) | O3B—C3B—C4B—C5B | −176.4 (4) |
C1A—C2A—C3A—C4A | 58.8 (4) | C3B—C4B—C5B—C6B | −132.9 (4) |
O3A—C3A—C4A—C5A | −174.2 (3) | C3B—C4B—C5B—C10B | 47.9 (4) |
C2A—C3A—C4A—C5A | −53.9 (4) | C4B—C5B—C6B—C7B | −178.5 (3) |
C3A—C4A—C5A—C6A | −130.7 (3) | C10B—C5B—C6B—C7B | 0.7 (5) |
C3A—C4A—C5A—C10A | 49.4 (4) | C5B—C6B—C7B—C8B | 9.8 (5) |
C4A—C5A—C6A—C7A | −177.1 (3) | C6B—C7B—C8B—C14B | −159.9 (2) |
C10A—C5A—C6A—C7A | 2.7 (5) | C6B—C7B—C8B—C9B | −39.6 (3) |
C5A—C6A—C7A—C8A | 12.5 (4) | C7B—C8B—C9B—C11B | −169.7 (2) |
C6A—C7A—C8A—C14A | −165.3 (2) | C14B—C8B—C9B—C11B | −49.0 (3) |
C6A—C7A—C8A—C9A | −44.0 (3) | C7B—C8B—C9B—C10B | 61.8 (3) |
C14A—C8A—C9A—C11A | −48.6 (3) | C14B—C8B—C9B—C10B | −177.5 (3) |
C7A—C8A—C9A—C11A | −170.0 (2) | C6B—C5B—C10B—C19B | −102.4 (3) |
C14A—C8A—C9A—C10A | −176.0 (2) | C4B—C5B—C10B—C19B | 76.9 (3) |
C7A—C8A—C9A—C10A | 62.6 (3) | C6B—C5B—C10B—C1B | 137.3 (3) |
C6A—C5A—C10A—C19A | −108.0 (3) | C4B—C5B—C10B—C1B | −43.4 (3) |
C4A—C5A—C10A—C19A | 71.9 (3) | C6B—C5B—C10B—C9B | 19.2 (4) |
C6A—C5A—C10A—C1A | 133.4 (3) | C4B—C5B—C10B—C9B | −161.5 (2) |
C4A—C5A—C10A—C1A | −46.8 (3) | C2B—C1B—C10B—C19B | −72.4 (5) |
C6A—C5A—C10A—C9A | 14.4 (4) | C2B—C1B—C10B—C5B | 47.3 (5) |
C4A—C5A—C10A—C9A | −165.7 (2) | C2B—C1B—C10B—C9B | 165.8 (4) |
C2A—C1A—C10A—C5A | 50.8 (4) | C8B—C9B—C10B—C19B | 69.7 (3) |
C2A—C1A—C10A—C19A | −68.0 (3) | C11B—C9B—C10B—C19B | −58.3 (3) |
C2A—C1A—C10A—C9A | 170.2 (3) | C8B—C9B—C10B—C5B | −50.2 (3) |
C8A—C9A—C10A—C5A | −46.4 (3) | C11B—C9B—C10B—C5B | −178.2 (2) |
C11A—C9A—C10A—C5A | −173.3 (2) | C8B—C9B—C10B—C1B | −169.7 (3) |
C8A—C9A—C10A—C19A | 74.5 (3) | C11B—C9B—C10B—C1B | 62.3 (4) |
C11A—C9A—C10A—C19A | −52.3 (3) | C8B—C9B—C11B—C12B | 50.8 (4) |
C8A—C9A—C10A—C1A | −165.2 (3) | C10B—C9B—C11B—C12B | 178.7 (3) |
C11A—C9A—C10A—C1A | 67.9 (3) | C9B—C11B—C12B—C13B | −54.7 (4) |
C8A—C9A—C11A—C12A | 48.2 (3) | C11B—C12B—C13B—C18B | −67.6 (3) |
C10A—C9A—C11A—C12A | 174.7 (2) | C11B—C12B—C13B—C14B | 55.6 (3) |
C9A—C11A—C12A—C13A | −53.8 (4) | C11B—C12B—C13B—C17B | 165.5 (3) |
C11A—C12A—C13A—C14A | 57.2 (3) | C7B—C8B—C14B—C15B | −58.9 (3) |
C11A—C12A—C13A—C18A | −65.4 (3) | C9B—C8B—C14B—C15B | −179.2 (3) |
C11A—C12A—C13A—C17A | 167.5 (3) | C7B—C8B—C14B—C13B | 176.1 (2) |
C7A—C8A—C14A—C15A | −57.1 (3) | C9B—C8B—C14B—C13B | 55.8 (3) |
C9A—C8A—C14A—C15A | −178.1 (3) | C12B—C13B—C14B—C8B | −59.1 (3) |
C7A—C8A—C14A—C13A | 179.1 (2) | C18B—C13B—C14B—C8B | 62.7 (3) |
C9A—C8A—C14A—C13A | 58.1 (3) | C17B—C13B—C14B—C8B | 179.1 (2) |
C12A—C13A—C14A—C8A | −61.6 (3) | C12B—C13B—C14B—C15B | 169.2 (2) |
C18A—C13A—C14A—C8A | 59.9 (3) | C18B—C13B—C14B—C15B | −69.0 (3) |
C17A—C13A—C14A—C8A | 176.5 (2) | C17B—C13B—C14B—C15B | 47.3 (3) |
C12A—C13A—C14A—C15A | 168.0 (2) | C8B—C14B—C15B—C16B | −163.6 (3) |
C18A—C13A—C14A—C15A | −70.5 (3) | C13B—C14B—C15B—C16B | −33.3 (3) |
C17A—C13A—C14A—C15A | 46.1 (3) | C14B—C15B—C16B—C17B | 5.5 (4) |
C8A—C14A—C15A—C16A | −162.8 (3) | C15B—C16B—C17B—C20Y | 148.2 (5) |
C13A—C14A—C15A—C16A | −34.3 (3) | C15B—C16B—C17B—C13B | 23.5 (3) |
C14A—C15A—C16A—C17A | 8.7 (4) | C15B—C16B—C17B—C20B | 159.0 (4) |
C15A—C16A—C17A—C20A | 149.1 (3) | C12B—C13B—C17B—C20Y | 91.6 (6) |
C15A—C16A—C17A—C13A | 19.3 (3) | C18B—C13B—C17B—C20Y | −35.3 (6) |
C12A—C13A—C17A—C20A | 82.5 (3) | C14B—C13B—C17B—C20Y | −153.7 (5) |
C14A—C13A—C17A—C20A | −163.7 (3) | C12B—C13B—C17B—C16B | −157.3 (3) |
C18A—C13A—C17A—C20A | −45.1 (3) | C18B—C13B—C17B—C16B | 75.7 (3) |
C12A—C13A—C17A—C16A | −152.9 (3) | C14B—C13B—C17B—C16B | −42.6 (3) |
C14A—C13A—C17A—C16A | −39.1 (3) | C12B—C13B—C17B—C20B | 64.3 (4) |
C18A—C13A—C17A—C16A | 79.6 (3) | C18B—C13B—C17B—C20B | −62.6 (4) |
C16A—C17A—C20A—C21A | −175.8 (3) | C14B—C13B—C17B—C20B | 179.1 (3) |
C13A—C17A—C20A—C21A | −55.3 (4) | C20Y—C17B—C20B—C22B | 57.5 (15) |
C16A—C17A—C20A—C22A | 61.9 (3) | C16B—C17B—C20B—C22B | 30.6 (8) |
C13A—C17A—C20A—C22A | −177.6 (3) | C13B—C17B—C20B—C22B | 160.2 (7) |
C21A—C20A—C22A—C23A | 69.6 (4) | C20Y—C17B—C20B—C21B | 179.5 (17) |
C17A—C20A—C22A—C23A | −165.9 (3) | C16B—C17B—C20B—C21B | 152.5 (5) |
C20A—C22A—C23A—C24A | 179.2 (3) | C13B—C17B—C20B—C21B | −77.8 (6) |
C22A—C23A—C24A—C25A | 176.3 (5) | C21B—C20B—C22B—C23B | 54.3 (12) |
C23A—C24A—C25A—C27A | 69.8 (7) | C17B—C20B—C22B—C23B | 178.5 (8) |
C23A—C24A—C25A—C26A | −173.0 (5) | C20B—C22B—C23B—C24B | 168.9 (10) |
C2A—C3A—O3A—C28A | 72.4 (7) | C22B—C23B—C24B—C25B | −178.6 (10) |
C4A—C3A—O3A—C28A | −167.0 (7) | C23B—C24B—C25B—C26B | 170.1 (9) |
C2A—C3A—O3A—C28X | 105.5 (12) | C23B—C24B—C25B—C27B | −66.4 (12) |
C4A—C3A—O3A—C28X | −133.9 (12) | C16B—C17B—C20Y—C21Y | −172.6 (7) |
C28X—O3A—C28A—O28A | −65.6 (18) | C13B—C17B—C20Y—C21Y | −60.4 (9) |
C3A—O3A—C28A—O28A | 2.5 (13) | C20B—C17B—C20Y—C21Y | 30.2 (11) |
C28X—O3A—C28A—O1A | 114 (2) | C16B—C17B—C20Y—C22Y | 68.9 (11) |
C3A—O3A—C28A—O1A | −178.4 (6) | C13B—C17B—C20Y—C22Y | −178.8 (9) |
O1A—C29A—C30A—C31A | 176.9 (11) | C20B—C17B—C20Y—C22Y | −88.2 (18) |
O1A—C29A—C30A—C32A | −55.3 (14) | C21Y—C20Y—C22Y—C23Y | 70.0 (16) |
O28A—C28A—O1A—C29A | 1.0 (16) | C17B—C20Y—C22Y—C23Y | −173.8 (11) |
O3A—C28A—O1A—C29A | −178.1 (8) | C20Y—C22Y—C23Y—C24Y | −173.3 (16) |
C30A—C29A—O1A—C28A | 103.8 (11) | C22Y—C23Y—C24Y—C25Y | 173.3 (18) |
C28A—O3A—C28X—O28X | 128 (5) | C23Y—C24Y—C25Y—C26Y | 167.1 (19) |
C3A—O3A—C28X—O28X | 2 (4) | C23Y—C24Y—C25Y—C27Y | −67 (2) |
C28A—O3A—C28X—O1X | −47.4 (10) | O1B—C29B—C30B—C32B | −56.1 (10) |
C3A—O3A—C28X—O1X | −173.2 (13) | O1B—C29B—C30B—C31B | 178.9 (4) |
O1X—C29X—C30X—C32X | 70.6 (19) | O28B—C28B—O1B—C29B | −0.5 (7) |
O1X—C29X—C30X—C31X | −177.4 (18) | O3B—C28B—O1B—C29B | 175.9 (4) |
O28X—C28X—O1X—C29X | 1 (3) | C30B—C29B—O1B—C28B | −158.8 (4) |
O3A—C28X—O1X—C29X | 177.2 (16) | O28B—C28B—O3B—C3B | 4.6 (7) |
C30X—C29X—O1X—C28X | 174.0 (17) | O1B—C28B—O3B—C3B | −171.9 (3) |
C10B—C1B—C2B—C3B | −57.4 (5) | C2B—C3B—O3B—C28B | 137.3 (4) |
C1B—C2B—C3B—O3B | −178.1 (3) | C4B—C3B—O3B—C28B | −100.5 (4) |
C1B—C2B—C3B—C4B | 61.8 (4) |
Molecule A | Molecule B | |
C2—C3—O3—C28 | 72.4 (7)a | 137.3 (4) |
105.5 (12)b | ||
C3—O3—C28—O1 | -178.4 (6) | -171.9 (3) |
-173.3 (13) | ||
C3—O3—C28—O28 | 2.5 (13) | 4.6 (7) |
2(4) | ||
O3—C28—O1—C29 | -178.1 (8) | 175.9 (4) |
177.2 (16) | ||
C28—O1—C29—C30 | 103.8 (11) | -158.8 (4) |
174.0 (17) | ||
O1—C29—C30—C31 | 176.9 (11) | 178.9 (4) |
-177.4 (18) | ||
O1—C29—C30—C32 | -55.3 (14) | -56.1 (10) |
70.6 (19) | ||
C13—C17—C20—C21 | -55.3 (4) | -77.8 (6)c |
-60.7 (9)d | ||
C13—C17—C20—C22 | -177.6 (3) | 160.2 (7) |
-178.8 (9) | ||
C17—C20—C22—C23 | -165.9 (3) | 179.5 (8) |
-173.8 (11) | ||
C20—C22—C23—C24 | 179.2 (3) | 168.9 (10) |
-173.3 (16) | ||
C22—C23—C24—C25 | 176.3 (5) | -178.6 (10) |
173.3 (18) | ||
C23—C24—C25—C26 | -173.0 (5) | 170.1 (9) |
167.1 (19) | ||
C23—C24—C25—C27 | 69.8 (7) | -66.4 (12) |
-67 (2) |
Occupancy factors: (a) 0.600 (8), (b) 0.400 (8), (c) 0.621 (8), (d) 0.379 (7). |