Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011173/sx1103sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011173/sx11034sup2.hkl |
CCDC reference: 153911
Data collection: MSC/AFC Diffractometer Software (Molecular Structure Corporation, 1993); cell refinement: MSC/AFC Diffractometer Software; data reduction: MSC/AFC Diffractometer Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP (Zsolnai, 1995); software used to prepare material for publication: PLATON (Spek, 1990).
C31H30O5 | F(000) = 1024 |
Mr = 482.10 | Dx = 1.277 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
a = 14.937 (3) Å | Cell parameters from 22 reflections |
b = 9.316 (5) Å | θ = 20.2–23.3° |
c = 18.262 (2) Å | µ = 0.09 mm−1 |
β = 98.877 (12)° | T = 293 K |
V = 2510.7 (15) Å3 | Prism, colourless |
Z = 4 | 0.31 × 0.24 × 0.08 mm |
Rigaku AFC7S diffractometer | 2380 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.089 |
Graphite monochromator | θmax = 27.5°, θmin = 2.3° |
θ/2θ scans | h = −2→19 |
Absorption correction: ψ scan MSC/AFC Diffractometer Software (Molecular Structure Corporation, 1993) | k = 0→12 |
Tmin = 0.974, Tmax = 0.993 | l = −23→23 |
6844 measured reflections | 3 standard reflections every 150 reflections |
5746 independent reflections | intensity decay: 4.3% |
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)] = 0.054 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.193 | w = 1/[σ2(Fo2) + (0.0948P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.98 | (Δ/σ)max = 0.001 |
5746 reflections | Δρmax = 0.18 e Å−3 |
345 parameters | Δρmin = −0.20 e Å−3 |
48 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: 0.016 (2) |
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) | |
O1 | 0.73707 (12) | 0.3860 (2) | 0.03557 (10) | 0.0761 (6) | |
C1 | 0.65537 (18) | 0.3836 (3) | 0.06455 (14) | 0.0675 (8) | |
C2 | 0.6071 (2) | 0.2550 (4) | 0.06483 (19) | 0.0902 (10) | |
C3 | 0.5254 (2) | 0.2570 (4) | 0.0919 (2) | 0.0952 (11) | |
H3 | 0.4935 | 0.1720 | 0.0948 | 0.114* | |
C4 | 0.4913 (2) | 0.3825 (4) | 0.11447 (17) | 0.0804 (9) | |
H4 | 0.4365 | 0.3822 | 0.1327 | 0.096* | |
C5 | 0.53717 (17) | 0.5090 (3) | 0.11052 (14) | 0.0653 (7) | |
C6 | 0.62140 (16) | 0.5127 (3) | 0.08456 (13) | 0.0593 (7) | |
C7 | 0.66607 (17) | 0.6546 (3) | 0.07574 (14) | 0.0664 (7) | |
H7A | 0.6217 | 0.7178 | 0.0479 | 0.080* | |
H7B | 0.7141 | 0.6397 | 0.0463 | 0.080* | |
C8 | 0.70659 (16) | 0.7313 (3) | 0.14760 (16) | 0.0661 (7) | |
H8A | 0.7068 | 0.8337 | 0.1381 | 0.079* | |
H8B | 0.6674 | 0.7145 | 0.1844 | 0.079* | |
C9 | 0.80115 (16) | 0.6859 (3) | 0.17947 (13) | 0.0532 (6) | |
C10 | 0.81970 (17) | 0.5622 (3) | 0.22019 (16) | 0.0646 (7) | |
H10 | 0.7719 | 0.5054 | 0.2302 | 0.078* | |
C11 | 0.90758 (17) | 0.5202 (3) | 0.24657 (15) | 0.0639 (7) | |
H11 | 0.9186 | 0.4358 | 0.2737 | 0.077* | |
C12 | 0.97823 (16) | 0.6040 (3) | 0.23242 (14) | 0.0578 (7) | |
C13 | 0.96241 (18) | 0.7289 (3) | 0.19423 (15) | 0.0698 (8) | |
H13 | 1.0106 | 0.7870 | 0.1863 | 0.084* | |
C14 | 0.87404 (18) | 0.7693 (3) | 0.16706 (15) | 0.0646 (7) | |
H14 | 0.8636 | 0.8539 | 0.1400 | 0.078* | |
O2 | 1.06715 (11) | 0.5643 (2) | 0.26161 (10) | 0.0757 (6) | |
C15 | 1.11334 (16) | 0.4803 (3) | 0.21717 (14) | 0.0564 (6) | |
C16 | 1.19503 (17) | 0.4218 (3) | 0.25149 (15) | 0.0612 (7) | |
C17 | 1.24424 (19) | 0.3371 (3) | 0.2103 (2) | 0.0789 (9) | |
H17 | 1.2991 | 0.2981 | 0.2324 | 0.095* | |
C18 | 1.21306 (18) | 0.3098 (3) | 0.13704 (18) | 0.0750 (8) | |
H18 | 1.2474 | 0.2521 | 0.1104 | 0.090* | |
C19 | 1.13254 (17) | 0.3652 (3) | 0.10176 (15) | 0.0598 (7) | |
C20 | 1.08300 (17) | 0.4518 (3) | 0.14389 (14) | 0.0584 (7) | |
H20 | 1.0282 | 0.4909 | 0.1216 | 0.070* | |
C21 | 1.09538 (18) | 0.3283 (3) | 0.02324 (15) | 0.0671 (7) | |
H21A | 1.1455 | 0.3129 | −0.0039 | 0.081* | |
H21B | 1.0607 | 0.4094 | 0.0008 | 0.081* | |
C22 | 1.03505 (17) | 0.1957 (3) | 0.01500 (15) | 0.0670 (7) | |
H22A | 1.0124 | 0.1808 | −0.0371 | 0.080* | |
H22B | 1.0712 | 0.1126 | 0.0327 | 0.080* | |
C23 | 0.95513 (17) | 0.2065 (3) | 0.05718 (14) | 0.0548 (6) | |
C24 | 0.87992 (16) | 0.2865 (3) | 0.02916 (13) | 0.0568 (6) | |
H24 | 0.8771 | 0.3309 | −0.0167 | 0.068* | |
C25 | 0.80829 (16) | 0.3011 (3) | 0.06906 (14) | 0.0580 (7) | |
C26 | 0.81165 (17) | 0.2364 (3) | 0.13696 (14) | 0.0630 (7) | |
H26 | 0.7639 | 0.2465 | 0.1637 | 0.076* | |
C27 | 0.88635 (18) | 0.1565 (3) | 0.16490 (15) | 0.0641 (7) | |
H27 | 0.8889 | 0.1117 | 0.2107 | 0.077* | |
C28 | 0.95829 (18) | 0.1422 (3) | 0.12528 (15) | 0.0636 (7) | |
H28 | 1.0089 | 0.0888 | 0.1450 | 0.076* | |
O3A | 0.6354 (4) | 0.1114 (5) | 0.0583 (3) | 0.0871 (15) | 0.514 (7) |
C29A | 0.6391 (6) | 0.0839 (11) | −0.0174 (4) | 0.103 (2) | 0.514 (7) |
H29A | 0.6448 | −0.0175 | −0.0248 | 0.155* | 0.514 (7) |
H29B | 0.6904 | 0.1324 | −0.0317 | 0.155* | 0.514 (7) |
H29C | 0.5846 | 0.1181 | −0.0471 | 0.155* | 0.514 (7) |
O3B | 0.6523 (4) | 0.1580 (6) | 0.0230 (4) | 0.0912 (17) | 0.486 (7) |
C29B | 0.5984 (6) | 0.0340 (7) | 0.0015 (6) | 0.104 (2) | 0.486 (7) |
H29D | 0.6293 | −0.0263 | −0.0292 | 0.156* | 0.486 (7) |
H29E | 0.5411 | 0.0630 | −0.0257 | 0.156* | 0.486 (7) |
H29F | 0.5887 | −0.0182 | 0.0449 | 0.156* | 0.486 (7) |
O4 | 0.50610 (12) | 0.6407 (2) | 0.12934 (11) | 0.0835 (6) | |
C30 | 0.42074 (19) | 0.6454 (5) | 0.1550 (2) | 0.1081 (12) | |
H30A | 0.4068 | 0.7428 | 0.1662 | 0.162* | |
H30B | 0.4234 | 0.5878 | 0.1989 | 0.162* | |
H30C | 0.3745 | 0.6088 | 0.1173 | 0.162* | |
O5 | 1.21803 (12) | 0.4541 (2) | 0.32551 (11) | 0.0797 (6) | |
C31 | 1.2981 (2) | 0.3910 (4) | 0.3634 (2) | 0.1196 (14) | |
H31A | 1.3068 | 0.4203 | 0.4144 | 0.179* | |
H31B | 1.3490 | 0.4215 | 0.3409 | 0.179* | |
H31C | 1.2930 | 0.2883 | 0.3605 | 0.179* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0638 (12) | 0.1041 (15) | 0.0610 (11) | 0.0267 (11) | 0.0117 (9) | 0.0012 (10) |
C1 | 0.0504 (15) | 0.095 (2) | 0.0563 (16) | 0.0115 (16) | 0.0059 (12) | −0.0055 (14) |
C2 | 0.071 (2) | 0.085 (2) | 0.105 (3) | 0.0066 (18) | −0.0164 (18) | −0.0312 (19) |
C3 | 0.0577 (19) | 0.099 (3) | 0.122 (3) | −0.0139 (19) | −0.0080 (18) | −0.007 (2) |
C4 | 0.0516 (16) | 0.106 (3) | 0.081 (2) | −0.0031 (18) | 0.0042 (15) | −0.0009 (18) |
C5 | 0.0448 (14) | 0.094 (2) | 0.0559 (15) | 0.0058 (15) | 0.0038 (12) | 0.0018 (14) |
C6 | 0.0480 (14) | 0.0822 (18) | 0.0475 (14) | 0.0099 (14) | 0.0065 (11) | 0.0040 (13) |
C7 | 0.0555 (16) | 0.0837 (19) | 0.0622 (17) | 0.0163 (14) | 0.0163 (13) | 0.0168 (14) |
C8 | 0.0547 (15) | 0.0646 (16) | 0.0831 (19) | 0.0124 (13) | 0.0237 (14) | 0.0029 (14) |
C9 | 0.0533 (14) | 0.0505 (14) | 0.0586 (15) | 0.0030 (12) | 0.0172 (11) | −0.0078 (12) |
C10 | 0.0523 (15) | 0.0605 (16) | 0.0830 (19) | −0.0047 (12) | 0.0167 (13) | 0.0060 (14) |
C11 | 0.0635 (16) | 0.0546 (15) | 0.0735 (17) | 0.0025 (13) | 0.0096 (14) | 0.0040 (13) |
C12 | 0.0525 (15) | 0.0675 (17) | 0.0527 (14) | 0.0031 (13) | 0.0062 (12) | −0.0108 (13) |
C13 | 0.0559 (16) | 0.0764 (19) | 0.0769 (19) | −0.0172 (15) | 0.0094 (14) | 0.0048 (15) |
C14 | 0.0696 (17) | 0.0529 (15) | 0.0725 (18) | −0.0050 (13) | 0.0146 (14) | 0.0044 (13) |
O2 | 0.0530 (11) | 0.1058 (15) | 0.0652 (12) | 0.0098 (10) | −0.0008 (9) | −0.0158 (11) |
C15 | 0.0494 (14) | 0.0606 (15) | 0.0599 (16) | −0.0026 (12) | 0.0114 (12) | 0.0027 (12) |
C16 | 0.0484 (15) | 0.0651 (16) | 0.0675 (17) | −0.0141 (13) | 0.0009 (13) | 0.0116 (14) |
C17 | 0.0475 (15) | 0.0796 (19) | 0.109 (3) | 0.0066 (15) | 0.0091 (17) | 0.0025 (18) |
C18 | 0.0533 (17) | 0.0761 (19) | 0.099 (2) | 0.0034 (15) | 0.0213 (16) | −0.0040 (17) |
C19 | 0.0542 (15) | 0.0561 (15) | 0.0731 (17) | −0.0025 (13) | 0.0229 (13) | 0.0026 (13) |
C20 | 0.0492 (13) | 0.0620 (15) | 0.0643 (17) | 0.0046 (12) | 0.0102 (12) | 0.0050 (13) |
C21 | 0.0678 (17) | 0.0698 (17) | 0.0709 (18) | 0.0017 (14) | 0.0331 (14) | −0.0008 (14) |
C22 | 0.0679 (17) | 0.0645 (16) | 0.0732 (18) | 0.0079 (14) | 0.0258 (14) | −0.0108 (14) |
C23 | 0.0603 (15) | 0.0493 (13) | 0.0579 (15) | −0.0011 (12) | 0.0188 (12) | −0.0104 (12) |
C24 | 0.0636 (16) | 0.0568 (14) | 0.0515 (14) | 0.0014 (13) | 0.0131 (12) | −0.0095 (12) |
C25 | 0.0557 (15) | 0.0631 (15) | 0.0554 (15) | 0.0058 (13) | 0.0086 (12) | −0.0128 (13) |
C26 | 0.0607 (16) | 0.0705 (17) | 0.0604 (16) | 0.0024 (14) | 0.0175 (13) | −0.0074 (13) |
C27 | 0.0725 (18) | 0.0638 (16) | 0.0588 (15) | 0.0043 (14) | 0.0188 (14) | 0.0040 (13) |
C28 | 0.0618 (16) | 0.0564 (15) | 0.0741 (18) | 0.0112 (13) | 0.0151 (14) | 0.0015 (13) |
O3A | 0.091 (3) | 0.084 (3) | 0.087 (3) | −0.011 (2) | 0.018 (3) | −0.006 (2) |
C29A | 0.110 (5) | 0.110 (5) | 0.097 (4) | −0.012 (4) | 0.041 (4) | −0.016 (4) |
O3B | 0.086 (3) | 0.083 (3) | 0.106 (4) | −0.012 (3) | 0.016 (3) | −0.027 (3) |
C29B | 0.102 (5) | 0.081 (4) | 0.130 (5) | −0.023 (4) | 0.022 (4) | −0.015 (4) |
O4 | 0.0530 (11) | 0.1042 (16) | 0.0978 (15) | 0.0167 (11) | 0.0254 (10) | −0.0053 (12) |
C30 | 0.0576 (19) | 0.157 (3) | 0.115 (3) | 0.017 (2) | 0.0314 (19) | −0.014 (3) |
O5 | 0.0589 (11) | 0.0918 (14) | 0.0826 (14) | −0.0054 (10) | −0.0070 (10) | 0.0129 (11) |
C31 | 0.083 (2) | 0.138 (3) | 0.120 (3) | 0.010 (2) | −0.043 (2) | 0.008 (3) |
O1—C25 | 1.389 (3) | C18—C19 | 1.374 (4) |
O1—C1 | 1.403 (3) | C18—H18 | 0.9300 |
C1—C6 | 1.377 (4) | C19—C20 | 1.402 (3) |
C1—C2 | 1.399 (4) | C19—C21 | 1.495 (4) |
C2—C3 | 1.386 (5) | C20—H20 | 0.9300 |
C2—O3A | 1.414 (5) | C21—C22 | 1.523 (4) |
C2—O3B | 1.419 (5) | C21—H21A | 0.9700 |
C3—C4 | 1.363 (5) | C21—H21B | 0.9700 |
C3—H3 | 0.9300 | C22—C23 | 1.521 (3) |
C4—C5 | 1.371 (4) | C22—H22A | 0.9700 |
C4—H4 | 0.9300 | C22—H22B | 0.9700 |
C5—O4 | 1.374 (3) | C23—C28 | 1.374 (4) |
C5—C6 | 1.412 (3) | C23—C24 | 1.379 (3) |
C6—C7 | 1.500 (4) | C24—C25 | 1.391 (3) |
C7—C8 | 1.534 (4) | C24—H24 | 0.9300 |
C7—H7A | 0.9700 | C25—C26 | 1.373 (4) |
C7—H7B | 0.9700 | C26—C27 | 1.372 (4) |
C8—C9 | 1.503 (3) | C26—H26 | 0.9300 |
C8—H8A | 0.9700 | C27—C28 | 1.391 (4) |
C8—H8B | 0.9700 | C27—H27 | 0.9300 |
C9—C10 | 1.376 (4) | C28—H28 | 0.9300 |
C9—C14 | 1.384 (3) | O3A—C29A | 1.416 (6) |
C10—C11 | 1.383 (4) | C29A—H29A | 0.9600 |
C10—H10 | 0.9300 | C29A—H29B | 0.9600 |
C11—C12 | 1.369 (3) | C29A—H29C | 0.9600 |
C11—H11 | 0.9300 | O3B—C29B | 1.428 (6) |
C12—C13 | 1.358 (4) | C29B—H29D | 0.9600 |
C12—O2 | 1.402 (3) | C29B—H29E | 0.9600 |
C13—C14 | 1.389 (4) | C29B—H29F | 0.9600 |
C13—H13 | 0.9300 | O4—C30 | 1.425 (3) |
C14—H14 | 0.9300 | C30—H30A | 0.9600 |
O2—C15 | 1.386 (3) | C30—H30B | 0.9600 |
C15—C20 | 1.371 (4) | C30—H30C | 0.9600 |
C15—C16 | 1.394 (3) | O5—C31 | 1.414 (3) |
C16—O5 | 1.376 (3) | C31—H31A | 0.9600 |
C16—C17 | 1.378 (4) | C31—H31B | 0.9600 |
C17—C18 | 1.371 (4) | C31—H31C | 0.9600 |
C17—H17 | 0.9300 | ||
C25—O1—C1 | 118.4 (2) | C18—C19—C20 | 117.2 (3) |
C6—C1—C2 | 122.4 (3) | C18—C19—C21 | 122.1 (3) |
C6—C1—O1 | 117.6 (3) | C20—C19—C21 | 120.6 (2) |
C2—C1—O1 | 119.6 (3) | C15—C20—C19 | 121.6 (2) |
C3—C2—C1 | 118.2 (3) | C15—C20—H20 | 119.2 |
C3—C2—O3A | 109.5 (4) | C19—C20—H20 | 119.2 |
C1—C2—O3A | 130.4 (4) | C19—C21—C22 | 114.0 (2) |
C3—C2—O3B | 136.0 (4) | C19—C21—H21A | 108.7 |
C1—C2—O3B | 104.8 (3) | C22—C21—H21A | 108.7 |
O3A—C2—O3B | 34.8 (2) | C19—C21—H21B | 108.7 |
C4—C3—C2 | 120.6 (3) | C22—C21—H21B | 108.7 |
C4—C3—H3 | 119.7 | H21A—C21—H21B | 107.6 |
C2—C3—H3 | 119.7 | C23—C22—C21 | 113.3 (2) |
C3—C4—C5 | 120.6 (3) | C23—C22—H22A | 108.9 |
C3—C4—H4 | 119.7 | C21—C22—H22A | 108.9 |
C5—C4—H4 | 119.7 | C23—C22—H22B | 108.9 |
C4—C5—O4 | 124.3 (2) | C21—C22—H22B | 108.9 |
C4—C5—C6 | 121.1 (3) | H22A—C22—H22B | 107.7 |
O4—C5—C6 | 114.5 (3) | C28—C23—C24 | 118.9 (2) |
C1—C6—C5 | 116.9 (3) | C28—C23—C22 | 120.6 (2) |
C1—C6—C7 | 123.6 (2) | C24—C23—C22 | 120.4 (2) |
C5—C6—C7 | 119.4 (3) | C23—C24—C25 | 120.5 (2) |
C6—C7—C8 | 116.2 (2) | C23—C24—H24 | 119.8 |
C6—C7—H7A | 108.2 | C25—C24—H24 | 119.8 |
C8—C7—H7A | 108.2 | C26—C25—O1 | 124.5 (2) |
C6—C7—H7B | 108.2 | C26—C25—C24 | 120.4 (2) |
C8—C7—H7B | 108.2 | O1—C25—C24 | 115.1 (2) |
H7A—C7—H7B | 107.4 | C27—C26—C25 | 119.2 (2) |
C9—C8—C7 | 115.1 (2) | C27—C26—H26 | 120.4 |
C9—C8—H8A | 108.5 | C25—C26—H26 | 120.4 |
C7—C8—H8A | 108.5 | C26—C27—C28 | 120.5 (3) |
C9—C8—H8B | 108.5 | C26—C27—H27 | 119.8 |
C7—C8—H8B | 108.5 | C28—C27—H27 | 119.8 |
H8A—C8—H8B | 107.5 | C23—C28—C27 | 120.5 (2) |
C10—C9—C14 | 117.4 (2) | C23—C28—H28 | 119.8 |
C10—C9—C8 | 122.9 (2) | C27—C28—H28 | 119.8 |
C14—C9—C8 | 119.7 (2) | C2—O3A—C29A | 108.1 (6) |
C9—C10—C11 | 121.8 (2) | O3A—C29A—H29A | 109.5 |
C9—C10—H10 | 119.1 | O3A—C29A—H29B | 109.5 |
C11—C10—H10 | 119.1 | H29A—C29A—H29B | 109.5 |
C12—C11—C10 | 119.4 (2) | O3A—C29A—H29C | 109.5 |
C12—C11—H11 | 120.3 | H29A—C29A—H29C | 109.5 |
C10—C11—H11 | 120.3 | H29B—C29A—H29C | 109.5 |
C13—C12—C11 | 120.5 (2) | C2—O3B—C29B | 111.6 (6) |
C13—C12—O2 | 120.1 (2) | O3B—C29B—H29D | 109.5 |
C11—C12—O2 | 119.4 (2) | O3B—C29B—H29E | 109.5 |
C12—C13—C14 | 119.8 (2) | H29D—C29B—H29E | 109.5 |
C12—C13—H13 | 120.1 | O3B—C29B—H29F | 109.5 |
C14—C13—H13 | 120.1 | H29D—C29B—H29F | 109.5 |
C9—C14—C13 | 121.2 (2) | H29E—C29B—H29F | 109.5 |
C9—C14—H14 | 119.4 | C5—O4—C30 | 117.6 (3) |
C13—C14—H14 | 119.4 | O4—C30—H30A | 109.5 |
C15—O2—C12 | 117.02 (18) | O4—C30—H30B | 109.5 |
C20—C15—O2 | 124.2 (2) | H30A—C30—H30B | 109.5 |
C20—C15—C16 | 119.9 (2) | O4—C30—H30C | 109.5 |
O2—C15—C16 | 116.0 (2) | H30A—C30—H30C | 109.5 |
O5—C16—C17 | 126.0 (3) | H30B—C30—H30C | 109.5 |
O5—C16—C15 | 115.1 (2) | C16—O5—C31 | 117.0 (3) |
C17—C16—C15 | 118.8 (3) | O5—C31—H31A | 109.5 |
C18—C17—C16 | 120.6 (3) | O5—C31—H31B | 109.5 |
C18—C17—H17 | 119.7 | H31A—C31—H31B | 109.5 |
C16—C17—H17 | 119.7 | O5—C31—H31C | 109.5 |
C17—C18—C19 | 121.9 (3) | H31A—C31—H31C | 109.5 |
C17—C18—H18 | 119.0 | H31B—C31—H31C | 109.5 |
C19—C18—H18 | 119.0 | ||
C25—O1—C1—C6 | 125.1 (3) | C20—C15—C16—O5 | −178.4 (2) |
C25—O1—C1—C2 | −61.6 (3) | O2—C15—C16—O5 | 0.9 (3) |
C6—C1—C2—C3 | −5.2 (5) | C20—C15—C16—C17 | 0.7 (4) |
O1—C1—C2—C3 | −178.2 (3) | O2—C15—C16—C17 | 180.0 (2) |
C6—C1—C2—O3A | −168.2 (4) | O5—C16—C17—C18 | 178.4 (3) |
O1—C1—C2—O3A | 18.8 (5) | C15—C16—C17—C18 | −0.6 (4) |
C6—C1—C2—O3B | 164.8 (4) | C16—C17—C18—C19 | 0.2 (4) |
O1—C1—C2—O3B | −8.2 (5) | C17—C18—C19—C20 | 0.1 (4) |
C1—C2—C3—C4 | 2.9 (5) | C17—C18—C19—C21 | −176.1 (3) |
O3A—C2—C3—C4 | 169.3 (3) | O2—C15—C20—C19 | −179.6 (2) |
O3B—C2—C3—C4 | −163.2 (6) | C16—C15—C20—C19 | −0.4 (4) |
C2—C3—C4—C5 | 0.2 (5) | C18—C19—C20—C15 | 0.0 (4) |
C3—C4—C5—O4 | 177.4 (3) | C21—C19—C20—C15 | 176.2 (2) |
C3—C4—C5—C6 | −1.3 (4) | C18—C19—C21—C22 | 89.0 (3) |
C2—C1—C6—C5 | 4.2 (4) | C20—C19—C21—C22 | −87.0 (3) |
O1—C1—C6—C5 | 177.3 (2) | C19—C21—C22—C23 | 57.0 (3) |
C2—C1—C6—C7 | −172.0 (3) | C21—C22—C23—C28 | −99.2 (3) |
O1—C1—C6—C7 | 1.1 (4) | C21—C22—C23—C24 | 77.9 (3) |
C4—C5—C6—C1 | −0.8 (4) | C28—C23—C24—C25 | −0.3 (4) |
O4—C5—C6—C1 | −179.6 (2) | C22—C23—C24—C25 | −177.5 (2) |
C4—C5—C6—C7 | 175.5 (2) | C1—O1—C25—C26 | −13.5 (4) |
O4—C5—C6—C7 | −3.3 (3) | C1—O1—C25—C24 | 167.7 (2) |
C1—C6—C7—C8 | −111.7 (3) | C23—C24—C25—C26 | 0.2 (4) |
C5—C6—C7—C8 | 72.2 (3) | C23—C24—C25—O1 | 179.0 (2) |
C6—C7—C8—C9 | 85.1 (3) | O1—C25—C26—C27 | −179.0 (2) |
C7—C8—C9—C10 | −79.5 (3) | C24—C25—C26—C27 | −0.3 (4) |
C7—C8—C9—C14 | 99.4 (3) | C25—C26—C27—C28 | 0.6 (4) |
C14—C9—C10—C11 | −1.4 (4) | C24—C23—C28—C27 | 0.6 (4) |
C8—C9—C10—C11 | 177.5 (2) | C22—C23—C28—C27 | 177.7 (2) |
C9—C10—C11—C12 | 0.5 (4) | C26—C27—C28—C23 | −0.7 (4) |
C10—C11—C12—C13 | 1.4 (4) | C3—C2—O3A—C29A | 117.7 (7) |
C10—C11—C12—O2 | 177.5 (2) | C1—C2—O3A—C29A | −78.2 (7) |
C11—C12—C13—C14 | −2.3 (4) | O3B—C2—O3A—C29A | −28.0 (6) |
O2—C12—C13—C14 | −178.4 (2) | C3—C2—O3B—C29B | 2.7 (11) |
C10—C9—C14—C13 | 0.5 (4) | C1—C2—O3B—C29B | −164.7 (7) |
C8—C9—C14—C13 | −178.5 (2) | O3A—C2—O3B—C29B | 52.5 (7) |
C12—C13—C14—C9 | 1.3 (4) | C4—C5—O4—C30 | 0.4 (4) |
C13—C12—O2—C15 | −91.4 (3) | C6—C5—O4—C30 | 179.1 (3) |
C11—C12—O2—C15 | 92.5 (3) | C17—C16—O5—C31 | −2.1 (4) |
C12—O2—C15—C20 | 9.9 (4) | C15—C16—O5—C31 | 176.9 (3) |
C12—O2—C15—C16 | −169.4 (2) |
(4) | (1) | |
C25-O1-C1-C6 | 125.1 (3) | -116.7 (4) |
C25-O1-C1-C2 | -61.6 (3) | 65.8 (5) |
C1-C6-C7-C8 | -111.7 (3) | 119.2 (4) |
C5-C6-C7-C8 | 72.2 (3) | -68.1 (5) |
C6-C7-C8-C9 | 85.1 (3) | -90.5 (6) |
C7-C8-C9-C10 | -79.5 (3) | 71.3 (7) |
C7-C8-C9-C14 | 99.4 (3) | 104.1 (6) |
C13-C12-O2-C15 | -91.4 (3) | 104.8 (5) |
C11-C12-O2-C15 | 92.5 (3) | -76.5 (5) |
C12-O2-C15-C20 | 9.9 (4) | -14.3 (6) |
C12-O2-C15-C16 | -169.4 (2) | 167.6 (4) |
C18-C19-C21-C22 | 89.0 (3) | -88.8 (5) |
C20-C19-C21-C22 | -87.0 (3) | 89.7 (5) |
C19-C21-C22-C23 | 57.0 (3) | -62.0 (5) |
C21-C22-C23-C28 | -99.2 (3) | 111.0 (5) |
C21-C22-C23-C24 | 77.9 (3) | -70.5 (5) |
C1-O1-C25-C26 | -13.5 (4) | 7.2 (5) |
C1-O1-C25-C24 | 167.7 (2) | -172.9 (3) |