Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604150X/hk2145sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680604150X/hk2145Isup2.hkl |
CCDC reference: 627800
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.
C35H52O2 | F(000) = 1112 |
Mr = 504.77 | Dx = 1.115 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 6121 reflections |
a = 10.1476 (15) Å | θ = 2.2–25.0° |
b = 46.823 (7) Å | µ = 0.07 mm−1 |
c = 6.3293 (9) Å | T = 173 K |
V = 3007.3 (8) Å3 | Plate, colourless |
Z = 4 | 0.50 × 0.28 × 0.10 mm |
Bruker SMART CCD area-detector diffractometer | 4543 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.032 |
Graphite monochromator | θmax = 25.0°, θmin = 1.7° |
ω scans | h = −10→11 |
9396 measured reflections | k = −54→38 |
5117 independent reflections | l = −7→6 |
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)] = 0.056 | H-atom parameters constrained |
wR(F2) = 0.127 | w = 1/[σ2(Fo2) + (0.0189P)2 + 2.2445P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.001 |
5117 reflections | Δρmax = 0.32 e Å−3 |
340 parameters | Δρmin = −0.21 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0034 (6) |
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 | ||
O3 | 0.2620 (2) | 0.95627 (4) | 1.4050 (4) | 0.0480 (6) | |
O28 | 0.4804 (3) | 0.95338 (6) | 1.4139 (8) | 0.1178 (15) | |
C1 | 0.1244 (3) | 0.88272 (6) | 1.3335 (4) | 0.0387 (7) | |
H1A | 0.0387 | 0.8745 | 1.3775 | 0.046* | |
H1B | 0.1943 | 0.8723 | 1.4109 | 0.046* | |
C2 | 0.1282 (4) | 0.91414 (6) | 1.4007 (5) | 0.0434 (8) | |
H2A | 0.0533 | 0.9246 | 1.3368 | 0.052* | |
H2B | 0.1211 | 0.9156 | 1.5563 | 0.052* | |
C3 | 0.2559 (4) | 0.92686 (6) | 1.3277 (5) | 0.0447 (8) | |
H3 | 0.3312 | 0.9157 | 1.3871 | 0.054* | |
C4 | 0.2620 (3) | 0.92636 (6) | 1.0875 (5) | 0.0405 (7) | |
H4A | 0.1874 | 0.9374 | 1.0287 | 0.049* | |
H4B | 0.3450 | 0.9353 | 1.0391 | 0.049* | |
C5 | 0.2554 (3) | 0.89569 (6) | 1.0089 (4) | 0.0333 (6) | |
C6 | 0.3448 (3) | 0.88591 (6) | 0.8739 (5) | 0.0359 (7) | |
H6 | 0.4099 | 0.8990 | 0.8263 | 0.043* | |
C7 | 0.3516 (3) | 0.85617 (6) | 0.7907 (5) | 0.0351 (7) | |
H7A | 0.4284 | 0.8464 | 0.8545 | 0.042* | |
H7B | 0.3657 | 0.8569 | 0.6360 | 0.042* | |
C8 | 0.2272 (3) | 0.83865 (5) | 0.8362 (4) | 0.0280 (6) | |
H8 | 0.1570 | 0.8439 | 0.7324 | 0.034* | |
C9 | 0.1784 (3) | 0.84514 (5) | 1.0620 (4) | 0.0284 (6) | |
H9 | 0.2543 | 0.8412 | 1.1584 | 0.034* | |
C10 | 0.1428 (3) | 0.87718 (5) | 1.0931 (4) | 0.0311 (6) | |
C11 | 0.0673 (3) | 0.82449 (5) | 1.1277 (4) | 0.0328 (6) | |
H11A | 0.0466 | 0.8277 | 1.2788 | 0.039* | |
H11B | −0.0128 | 0.8291 | 1.0451 | 0.039* | |
C12 | 0.1008 (3) | 0.79272 (5) | 1.0952 (4) | 0.0313 (6) | |
H12A | 0.1731 | 0.7873 | 1.1921 | 0.038* | |
H12B | 0.0228 | 0.7810 | 1.1310 | 0.038* | |
C13 | 0.1425 (3) | 0.78641 (5) | 0.8673 (4) | 0.0281 (6) | |
C14 | 0.2575 (3) | 0.80697 (5) | 0.8169 (4) | 0.0287 (6) | |
H14 | 0.3270 | 0.8029 | 0.9247 | 0.034* | |
C15 | 0.3126 (3) | 0.79600 (6) | 0.6059 (4) | 0.0348 (7) | |
H15A | 0.4081 | 0.8000 | 0.5944 | 0.042* | |
H15B | 0.2666 | 0.8050 | 0.4851 | 0.042* | |
C16 | 0.2861 (3) | 0.76334 (6) | 0.6122 (4) | 0.0349 (7) | |
H16A | 0.3701 | 0.7526 | 0.6064 | 0.042* | |
H16B | 0.2308 | 0.7575 | 0.4909 | 0.042* | |
C17 | 0.2132 (3) | 0.75740 (5) | 0.8245 (4) | 0.0287 (6) | |
H17 | 0.2836 | 0.7558 | 0.9344 | 0.034* | |
C18 | 0.0251 (3) | 0.79008 (6) | 0.7168 (4) | 0.0336 (6) | |
H18A | −0.0452 | 0.7768 | 0.7568 | 0.050* | |
H18B | 0.0533 | 0.7861 | 0.5717 | 0.050* | |
H18C | −0.0078 | 0.8097 | 0.7257 | 0.050* | |
C19 | 0.0153 (3) | 0.88549 (6) | 0.9756 (5) | 0.0401 (7) | |
H19A | 0.0001 | 0.9061 | 0.9905 | 0.060* | |
H19B | −0.0593 | 0.8750 | 1.0362 | 0.060* | |
H19C | 0.0240 | 0.8807 | 0.8256 | 0.060* | |
C20 | 0.1357 (3) | 0.72916 (5) | 0.8333 (4) | 0.0352 (7) | |
H20 | 0.0500 | 0.7321 | 0.7583 | 0.042* | |
C21 | 0.1057 (4) | 0.72114 (7) | 1.0634 (5) | 0.0519 (9) | |
H21A | 0.0545 | 0.7034 | 1.0667 | 0.078* | |
H21B | 0.0549 | 0.7365 | 1.1300 | 0.078* | |
H21C | 0.1886 | 0.7184 | 1.1403 | 0.078* | |
C22 | 0.2092 (3) | 0.70486 (6) | 0.7239 (5) | 0.0407 (7) | |
H22A | 0.2966 | 0.7028 | 0.7917 | 0.049* | |
H22B | 0.2244 | 0.7103 | 0.5748 | 0.049* | |
C23 | 0.1406 (3) | 0.67578 (6) | 0.7271 (6) | 0.0468 (8) | |
H23A | 0.1396 | 0.6685 | 0.8738 | 0.056* | |
H23B | 0.0480 | 0.6782 | 0.6812 | 0.056* | |
C24 | 0.2071 (4) | 0.65392 (6) | 0.5851 (5) | 0.0528 (9) | |
H24A | 0.2988 | 0.6512 | 0.6344 | 0.063* | |
H24B | 0.2112 | 0.6618 | 0.4400 | 0.063* | |
C25 | 0.1398 (4) | 0.62477 (6) | 0.5765 (6) | 0.0510 (9) | |
H25 | 0.0456 | 0.6277 | 0.5357 | 0.061* | |
C26 | 0.2033 (6) | 0.60572 (9) | 0.4145 (8) | 0.1009 (19) | |
H26A | 0.1990 | 0.6149 | 0.2755 | 0.151* | |
H26B | 0.1567 | 0.5874 | 0.4097 | 0.151* | |
H26C | 0.2957 | 0.6025 | 0.4529 | 0.151* | |
C27 | 0.1433 (5) | 0.60961 (8) | 0.7906 (7) | 0.0742 (12) | |
H27A | 0.0955 | 0.5915 | 0.7806 | 0.111* | |
H27B | 0.1017 | 0.6217 | 0.8976 | 0.111* | |
H27C | 0.2350 | 0.6059 | 0.8306 | 0.111* | |
C28 | 0.3808 (4) | 0.96620 (7) | 1.4513 (7) | 0.0611 (11) | |
C29 | 0.3750 (4) | 0.99563 (7) | 1.5493 (6) | 0.0587 (10) | |
H29A | 0.2995 | 1.0062 | 1.4883 | 0.070* | |
H29B | 0.3593 | 0.9937 | 1.7030 | 0.070* | |
C30 | 0.4985 (3) | 1.01266 (6) | 1.5154 (5) | 0.0439 (8) | |
C31 | 0.5226 (4) | 1.02558 (7) | 1.3241 (6) | 0.0616 (10) | |
H31 | 0.4586 | 1.0240 | 1.2151 | 0.074* | |
C32 | 0.6346 (5) | 1.04049 (8) | 1.2860 (7) | 0.0699 (11) | |
H32 | 0.6484 | 1.0492 | 1.1524 | 0.084* | |
C33 | 0.7282 (5) | 1.04285 (8) | 1.4420 (7) | 0.0694 (12) | |
H33 | 0.8072 | 1.0531 | 1.4154 | 0.083* | |
C34 | 0.7083 (4) | 1.03039 (8) | 1.6370 (7) | 0.0678 (12) | |
H34 | 0.7726 | 1.0322 | 1.7452 | 0.081* | |
C35 | 0.5918 (4) | 1.01496 (7) | 1.6735 (6) | 0.0545 (9) | |
H35 | 0.5772 | 1.0061 | 1.8066 | 0.065* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O3 | 0.0567 (15) | 0.0280 (10) | 0.0594 (14) | 0.0048 (10) | −0.0040 (12) | −0.0114 (10) |
O28 | 0.062 (2) | 0.0535 (18) | 0.238 (5) | 0.0087 (15) | −0.011 (2) | −0.057 (2) |
C1 | 0.060 (2) | 0.0244 (14) | 0.0320 (15) | 0.0000 (14) | 0.0083 (15) | −0.0010 (12) |
C2 | 0.066 (2) | 0.0287 (15) | 0.0359 (16) | −0.0007 (15) | 0.0101 (16) | −0.0014 (13) |
C3 | 0.063 (2) | 0.0231 (14) | 0.0481 (18) | 0.0064 (14) | −0.0035 (17) | −0.0078 (13) |
C4 | 0.0494 (19) | 0.0241 (14) | 0.0480 (18) | −0.0038 (13) | 0.0051 (16) | 0.0044 (13) |
C5 | 0.0403 (17) | 0.0254 (14) | 0.0340 (15) | −0.0020 (13) | 0.0011 (13) | 0.0039 (11) |
C6 | 0.0401 (17) | 0.0273 (14) | 0.0404 (16) | −0.0059 (12) | 0.0028 (14) | 0.0040 (12) |
C7 | 0.0385 (17) | 0.0296 (14) | 0.0371 (15) | −0.0025 (13) | 0.0093 (13) | 0.0000 (12) |
C8 | 0.0317 (15) | 0.0279 (13) | 0.0243 (13) | −0.0002 (11) | 0.0031 (11) | 0.0032 (10) |
C9 | 0.0357 (16) | 0.0227 (13) | 0.0267 (13) | 0.0005 (11) | 0.0042 (11) | 0.0006 (11) |
C10 | 0.0429 (16) | 0.0216 (13) | 0.0287 (14) | 0.0023 (12) | 0.0034 (13) | 0.0032 (11) |
C11 | 0.0423 (16) | 0.0241 (14) | 0.0318 (15) | 0.0019 (12) | 0.0114 (13) | −0.0006 (11) |
C12 | 0.0409 (17) | 0.0248 (14) | 0.0282 (14) | −0.0025 (12) | 0.0033 (12) | 0.0016 (11) |
C13 | 0.0346 (15) | 0.0239 (13) | 0.0257 (13) | 0.0015 (11) | 0.0012 (12) | 0.0015 (10) |
C14 | 0.0342 (15) | 0.0282 (14) | 0.0238 (13) | 0.0017 (12) | 0.0021 (12) | −0.0006 (10) |
C15 | 0.0424 (17) | 0.0339 (15) | 0.0280 (14) | 0.0001 (12) | 0.0085 (13) | −0.0028 (12) |
C16 | 0.0441 (17) | 0.0276 (14) | 0.0331 (15) | 0.0068 (12) | 0.0000 (13) | −0.0029 (12) |
C17 | 0.0346 (15) | 0.0235 (13) | 0.0282 (14) | 0.0038 (11) | −0.0030 (11) | −0.0013 (11) |
C18 | 0.0353 (16) | 0.0310 (15) | 0.0344 (15) | −0.0005 (12) | −0.0030 (13) | 0.0031 (12) |
C19 | 0.0415 (18) | 0.0312 (15) | 0.0476 (18) | 0.0045 (13) | 0.0059 (14) | 0.0056 (13) |
C20 | 0.0372 (16) | 0.0266 (14) | 0.0418 (16) | 0.0041 (12) | −0.0108 (14) | −0.0036 (12) |
C21 | 0.065 (2) | 0.0340 (17) | 0.057 (2) | −0.0144 (16) | 0.0199 (18) | −0.0037 (15) |
C22 | 0.056 (2) | 0.0235 (14) | 0.0423 (17) | 0.0027 (13) | 0.0011 (15) | −0.0009 (12) |
C23 | 0.0434 (18) | 0.0298 (15) | 0.067 (2) | 0.0043 (14) | −0.0098 (16) | −0.0087 (14) |
C24 | 0.083 (3) | 0.0295 (16) | 0.0460 (19) | 0.0008 (16) | 0.0041 (18) | −0.0038 (14) |
C25 | 0.061 (2) | 0.0305 (16) | 0.062 (2) | 0.0101 (16) | −0.0234 (19) | −0.0127 (15) |
C26 | 0.160 (5) | 0.049 (2) | 0.093 (4) | −0.021 (3) | 0.033 (3) | −0.036 (2) |
C27 | 0.091 (3) | 0.043 (2) | 0.089 (3) | −0.015 (2) | 0.000 (3) | −0.002 (2) |
C28 | 0.059 (2) | 0.0273 (16) | 0.097 (3) | 0.0043 (17) | −0.004 (2) | −0.0153 (18) |
C29 | 0.060 (2) | 0.0412 (19) | 0.075 (2) | −0.0021 (17) | 0.002 (2) | −0.0201 (17) |
C30 | 0.054 (2) | 0.0251 (15) | 0.0525 (19) | 0.0059 (14) | −0.0032 (16) | −0.0109 (14) |
C31 | 0.086 (3) | 0.0408 (19) | 0.058 (2) | 0.009 (2) | −0.013 (2) | −0.0103 (17) |
C32 | 0.104 (3) | 0.039 (2) | 0.066 (3) | 0.001 (2) | 0.004 (3) | −0.0002 (18) |
C33 | 0.079 (3) | 0.040 (2) | 0.089 (3) | −0.008 (2) | 0.019 (3) | −0.010 (2) |
C34 | 0.061 (3) | 0.055 (2) | 0.087 (3) | 0.0050 (19) | −0.016 (2) | −0.022 (2) |
C35 | 0.070 (3) | 0.0389 (19) | 0.054 (2) | 0.0024 (17) | −0.0041 (19) | −0.0040 (16) |
O3—C28 | 1.325 (4) | C17—H17 | 1.0000 |
O3—C3 | 1.463 (3) | C18—H18A | 0.9800 |
O28—C28 | 1.200 (4) | C18—H18B | 0.9800 |
C1—C2 | 1.532 (4) | C18—H18C | 0.9800 |
C1—C10 | 1.555 (4) | C19—H19A | 0.9800 |
C1—H1A | 0.9900 | C19—H19B | 0.9800 |
C1—H1B | 0.9900 | C19—H19C | 0.9800 |
C2—C3 | 1.499 (5) | C20—C22 | 1.527 (4) |
C2—H2A | 0.9900 | C20—C21 | 1.534 (4) |
C2—H2B | 0.9900 | C20—H20 | 1.0000 |
C3—C4 | 1.521 (4) | C21—H21A | 0.9800 |
C3—H3 | 1.0000 | C21—H21B | 0.9800 |
C4—C5 | 1.521 (4) | C21—H21C | 0.9800 |
C4—H4A | 0.9900 | C22—C23 | 1.529 (4) |
C4—H4B | 0.9900 | C22—H22A | 0.9900 |
C5—C6 | 1.327 (4) | C22—H22B | 0.9900 |
C5—C10 | 1.530 (4) | C23—C24 | 1.520 (4) |
C6—C7 | 1.491 (4) | C23—H23A | 0.9900 |
C6—H6 | 0.9500 | C23—H23B | 0.9900 |
C7—C8 | 1.533 (4) | C24—C25 | 1.527 (4) |
C7—H7A | 0.9900 | C24—H24A | 0.9900 |
C7—H7B | 0.9900 | C24—H24B | 0.9900 |
C8—C14 | 1.519 (3) | C25—C26 | 1.504 (5) |
C8—C9 | 1.543 (3) | C25—C27 | 1.530 (5) |
C8—H8 | 1.0000 | C25—H25 | 1.0000 |
C9—C11 | 1.542 (4) | C26—H26A | 0.9800 |
C9—C10 | 1.556 (3) | C26—H26B | 0.9800 |
C9—H9 | 1.0000 | C26—H26C | 0.9800 |
C10—C19 | 1.542 (4) | C27—H27A | 0.9800 |
C11—C12 | 1.540 (4) | C27—H27B | 0.9800 |
C11—H11A | 0.9900 | C27—H27C | 0.9800 |
C11—H11B | 0.9900 | C28—C29 | 1.512 (4) |
C12—C13 | 1.532 (3) | C29—C30 | 1.501 (5) |
C12—H12A | 0.9900 | C29—H29A | 0.9900 |
C12—H12B | 0.9900 | C29—H29B | 0.9900 |
C13—C18 | 1.535 (4) | C30—C31 | 1.375 (5) |
C13—C14 | 1.546 (4) | C30—C35 | 1.382 (5) |
C13—C17 | 1.560 (3) | C31—C32 | 1.356 (6) |
C14—C15 | 1.536 (4) | C31—H31 | 0.9500 |
C14—H14 | 1.0000 | C32—C33 | 1.374 (6) |
C15—C16 | 1.553 (4) | C32—H32 | 0.9500 |
C15—H15A | 0.9900 | C33—C34 | 1.380 (6) |
C15—H15B | 0.9900 | C33—H33 | 0.9500 |
C16—C17 | 1.559 (4) | C34—C35 | 1.404 (5) |
C16—H16A | 0.9900 | C34—H34 | 0.9500 |
C16—H16B | 0.9900 | C35—H35 | 0.9500 |
C17—C20 | 1.539 (4) | ||
C28—O3—C3 | 116.2 (2) | C20—C17—C13 | 120.4 (2) |
C2—C1—C10 | 115.4 (2) | C16—C17—C13 | 102.3 (2) |
C2—C1—H1A | 108.4 | C20—C17—H17 | 105.9 |
C10—C1—H1A | 108.4 | C16—C17—H17 | 105.9 |
C2—C1—H1B | 108.4 | C13—C17—H17 | 105.9 |
C10—C1—H1B | 108.4 | C13—C18—H18A | 109.5 |
H1A—C1—H1B | 107.5 | C13—C18—H18B | 109.5 |
C3—C2—C1 | 108.5 (3) | H18A—C18—H18B | 109.5 |
C3—C2—H2A | 110.0 | C13—C18—H18C | 109.5 |
C1—C2—H2A | 110.0 | H18A—C18—H18C | 109.5 |
C3—C2—H2B | 110.0 | H18B—C18—H18C | 109.5 |
C1—C2—H2B | 110.0 | C10—C19—H19A | 109.5 |
H2A—C2—H2B | 108.4 | C10—C19—H19B | 109.5 |
O3—C3—C2 | 107.9 (2) | H19A—C19—H19B | 109.5 |
O3—C3—C4 | 110.3 (2) | C10—C19—H19C | 109.5 |
C2—C3—C4 | 109.7 (3) | H19A—C19—H19C | 109.5 |
O3—C3—H3 | 109.7 | H19B—C19—H19C | 109.5 |
C2—C3—H3 | 109.7 | C22—C20—C21 | 110.2 (2) |
C4—C3—H3 | 109.7 | C22—C20—C17 | 112.0 (2) |
C5—C4—C3 | 109.9 (2) | C21—C20—C17 | 110.2 (2) |
C5—C4—H4A | 109.7 | C22—C20—H20 | 108.1 |
C3—C4—H4A | 109.7 | C21—C20—H20 | 108.1 |
C5—C4—H4B | 109.7 | C17—C20—H20 | 108.1 |
C3—C4—H4B | 109.7 | C20—C21—H21A | 109.5 |
H4A—C4—H4B | 108.2 | C20—C21—H21B | 109.5 |
C6—C5—C4 | 120.4 (3) | H21A—C21—H21B | 109.5 |
C6—C5—C10 | 122.6 (2) | C20—C21—H21C | 109.5 |
C4—C5—C10 | 117.0 (2) | H21A—C21—H21C | 109.5 |
C5—C6—C7 | 125.5 (3) | H21B—C21—H21C | 109.5 |
C5—C6—H6 | 117.2 | C20—C22—C23 | 115.8 (3) |
C7—C6—H6 | 117.2 | C20—C22—H22A | 108.3 |
C6—C7—C8 | 113.3 (2) | C23—C22—H22A | 108.3 |
C6—C7—H7A | 108.9 | C20—C22—H22B | 108.3 |
C8—C7—H7A | 108.9 | C23—C22—H22B | 108.3 |
C6—C7—H7B | 108.9 | H22A—C22—H22B | 107.4 |
C8—C7—H7B | 108.9 | C24—C23—C22 | 112.9 (3) |
H7A—C7—H7B | 107.7 | C24—C23—H23A | 109.0 |
C14—C8—C7 | 109.9 (2) | C22—C23—H23A | 109.0 |
C14—C8—C9 | 109.4 (2) | C24—C23—H23B | 109.0 |
C7—C8—C9 | 109.5 (2) | C22—C23—H23B | 109.0 |
C14—C8—H8 | 109.3 | H23A—C23—H23B | 107.8 |
C7—C8—H8 | 109.3 | C23—C24—C25 | 115.1 (3) |
C9—C8—H8 | 109.3 | C23—C24—H24A | 108.5 |
C11—C9—C8 | 111.2 (2) | C25—C24—H24A | 108.5 |
C11—C9—C10 | 113.6 (2) | C23—C24—H24B | 108.5 |
C8—C9—C10 | 112.4 (2) | C25—C24—H24B | 108.5 |
C11—C9—H9 | 106.3 | H24A—C24—H24B | 107.5 |
C8—C9—H9 | 106.3 | C26—C25—C24 | 111.3 (3) |
C10—C9—H9 | 106.3 | C26—C25—C27 | 108.6 (3) |
C5—C10—C19 | 108.4 (2) | C24—C25—C27 | 111.9 (3) |
C5—C10—C1 | 109.6 (2) | C26—C25—H25 | 108.3 |
C19—C10—C1 | 109.2 (2) | C24—C25—H25 | 108.3 |
C5—C10—C9 | 109.2 (2) | C27—C25—H25 | 108.3 |
C19—C10—C9 | 112.2 (2) | C25—C26—H26A | 109.5 |
C1—C10—C9 | 108.2 (2) | C25—C26—H26B | 109.5 |
C12—C11—C9 | 114.1 (2) | H26A—C26—H26B | 109.5 |
C12—C11—H11A | 108.7 | C25—C26—H26C | 109.5 |
C9—C11—H11A | 108.7 | H26A—C26—H26C | 109.5 |
C12—C11—H11B | 108.7 | H26B—C26—H26C | 109.5 |
C9—C11—H11B | 108.7 | C25—C27—H27A | 109.5 |
H11A—C11—H11B | 107.6 | C25—C27—H27B | 109.5 |
C13—C12—C11 | 111.9 (2) | H27A—C27—H27B | 109.5 |
C13—C12—H12A | 109.2 | C25—C27—H27C | 109.5 |
C11—C12—H12A | 109.2 | H27A—C27—H27C | 109.5 |
C13—C12—H12B | 109.2 | H27B—C27—H27C | 109.5 |
C11—C12—H12B | 109.2 | O28—C28—O3 | 123.3 (3) |
H12A—C12—H12B | 107.9 | O28—C28—C29 | 124.7 (4) |
C12—C13—C18 | 110.4 (2) | O3—C28—C29 | 112.0 (3) |
C12—C13—C14 | 106.4 (2) | C30—C29—C28 | 113.2 (3) |
C18—C13—C14 | 112.8 (2) | C30—C29—H29A | 108.9 |
C12—C13—C17 | 117.3 (2) | C28—C29—H29A | 108.9 |
C18—C13—C17 | 110.3 (2) | C30—C29—H29B | 108.9 |
C14—C13—C17 | 99.1 (2) | C28—C29—H29B | 108.9 |
C8—C14—C15 | 118.0 (2) | H29A—C29—H29B | 107.8 |
C8—C14—C13 | 116.0 (2) | C31—C30—C35 | 118.8 (3) |
C15—C14—C13 | 104.2 (2) | C31—C30—C29 | 120.5 (3) |
C8—C14—H14 | 105.8 | C35—C30—C29 | 120.7 (3) |
C15—C14—H14 | 105.8 | C32—C31—C30 | 122.1 (4) |
C13—C14—H14 | 105.8 | C32—C31—H31 | 118.9 |
C14—C15—C16 | 104.1 (2) | C30—C31—H31 | 118.9 |
C14—C15—H15A | 110.9 | C31—C32—C33 | 119.6 (4) |
C16—C15—H15A | 110.9 | C31—C32—H32 | 120.2 |
C14—C15—H15B | 110.9 | C33—C32—H32 | 120.2 |
C16—C15—H15B | 110.9 | C32—C33—C34 | 120.5 (4) |
H15A—C15—H15B | 108.9 | C32—C33—H33 | 119.8 |
C15—C16—C17 | 106.2 (2) | C34—C33—H33 | 119.8 |
C15—C16—H16A | 110.5 | C33—C34—C35 | 119.2 (4) |
C17—C16—H16A | 110.5 | C33—C34—H34 | 120.4 |
C15—C16—H16B | 110.5 | C35—C34—H34 | 120.4 |
C17—C16—H16B | 110.5 | C30—C35—C34 | 119.9 (4) |
H16A—C16—H16B | 108.7 | C30—C35—H35 | 120.1 |
C20—C17—C16 | 115.3 (2) | C34—C35—H35 | 120.1 |
C10—C1—C2—C3 | −56.3 (4) | C9—C8—C14—C13 | 57.4 (3) |
C28—O3—C3—C4 | −92.4 (4) | C12—C13—C14—C8 | −59.0 (3) |
C1—C2—C3—O3 | −176.3 (2) | C18—C13—C14—C8 | 62.2 (3) |
C2—C3—O3—C28 | 147.8 (3) | C17—C13—C14—C8 | 178.9 (2) |
C1—C2—C3—C4 | 63.5 (3) | C12—C13—C14—C15 | 169.4 (2) |
O3—C3—C4—C5 | −179.9 (2) | C18—C13—C14—C15 | −69.4 (3) |
C2—C3—C4—C5 | −61.2 (3) | C17—C13—C14—C15 | 47.3 (2) |
C3—C4—C5—C6 | −128.4 (3) | C8—C14—C15—C16 | −161.0 (2) |
C3—C4—C5—C10 | 51.4 (4) | C13—C14—C15—C16 | −30.6 (3) |
C4—C5—C6—C7 | 178.0 (3) | C14—C15—C16—C17 | 1.6 (3) |
C10—C5—C6—C7 | −1.8 (5) | C15—C16—C17—C20 | 159.9 (2) |
C5—C6—C7—C8 | 12.7 (4) | C15—C16—C17—C13 | 27.4 (3) |
C6—C7—C8—C14 | −160.7 (2) | C12—C13—C17—C20 | 71.6 (3) |
C6—C7—C8—C9 | −40.5 (3) | C18—C13—C17—C20 | −55.9 (3) |
C14—C8—C9—C11 | −50.3 (3) | C14—C13—C17—C20 | −174.5 (2) |
C7—C8—C9—C11 | −170.8 (2) | C12—C13—C17—C16 | −159.0 (2) |
C14—C8—C9—C10 | −178.9 (2) | C18—C13—C17—C16 | 73.5 (3) |
C7—C8—C9—C10 | 60.6 (3) | C14—C13—C17—C16 | −45.1 (2) |
C6—C5—C10—C19 | −103.0 (3) | C16—C17—C20—C22 | 39.3 (3) |
C4—C5—C10—C19 | 77.2 (3) | C13—C17—C20—C22 | 162.6 (2) |
C6—C5—C10—C1 | 137.9 (3) | C16—C17—C20—C21 | 162.3 (3) |
C4—C5—C10—C1 | −41.9 (3) | C13—C17—C20—C21 | −74.3 (3) |
C6—C5—C10—C9 | 19.5 (4) | C21—C20—C22—C23 | 56.2 (4) |
C4—C5—C10—C9 | −160.3 (2) | C17—C20—C22—C23 | 179.2 (3) |
C2—C1—C10—C5 | 44.2 (4) | C20—C22—C23—C24 | 170.3 (3) |
C2—C1—C10—C19 | −74.5 (3) | C22—C23—C24—C25 | −178.0 (3) |
C2—C1—C10—C9 | 163.2 (3) | C23—C24—C25—C26 | 173.7 (4) |
C11—C9—C10—C5 | −176.1 (2) | C23—C24—C25—C27 | −64.7 (4) |
C8—C9—C10—C5 | −48.7 (3) | C3—O3—C28—O28 | 7.3 (6) |
C11—C9—C10—C19 | −55.9 (3) | C3—O3—C28—C29 | −174.5 (3) |
C8—C9—C10—C19 | 71.5 (3) | O28—C28—C29—C30 | 24.1 (7) |
C11—C9—C10—C1 | 64.7 (3) | O3—C28—C29—C30 | −154.2 (3) |
C8—C9—C10—C1 | −168.0 (2) | C28—C29—C30—C31 | 77.8 (4) |
C8—C9—C11—C12 | 51.3 (3) | C28—C29—C30—C35 | −100.3 (4) |
C10—C9—C11—C12 | 179.3 (2) | C35—C30—C31—C32 | −0.1 (5) |
C9—C11—C12—C13 | −54.9 (3) | C29—C30—C31—C32 | −178.2 (3) |
C11—C12—C13—C18 | −67.9 (3) | C30—C31—C32—C33 | 0.2 (6) |
C11—C12—C13—C14 | 54.8 (3) | C31—C32—C33—C34 | −0.6 (6) |
C11—C12—C13—C17 | 164.6 (2) | C32—C33—C34—C35 | 0.7 (6) |
C7—C8—C14—C15 | −57.6 (3) | C31—C30—C35—C34 | 0.3 (5) |
C9—C8—C14—C15 | −177.8 (2) | C29—C30—C35—C34 | 178.4 (3) |
C7—C8—C14—C13 | 177.6 (2) | C33—C34—C35—C30 | −0.6 (5) |