Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000910/ci6072sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000910/ci6072Isup2.hkl |
CCDC reference: 180790
Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL-NT (Bruker, 1997); program(s) used to refine structure: SHELXTL-NT; molecular graphics: SHELXTL-NT; software used to prepare material for publication: SHELXTL-NT.
C30H42O10·0.29H2O | Dx = 1.247 Mg m−3 |
Mr = 567.86 | Melting point = 203–204 K |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.252 (2) Å | Cell parameters from 64 reflections |
b = 16.003 (3) Å | θ = 2.4–12.8° |
c = 16.801 (2) Å | µ = 0.09 mm−1 |
V = 3025.3 (9) Å3 | T = 295 K |
Z = 4 | Block, colourless |
F(000) = 1220 | 0.36 × 0.32 × 0.25 mm |
Bruker P4 diffractometer | Rint = 0.027 |
Radiation source: fine-focus sealed tube | θmax = 26.0°, θmin = 1.8° |
Graphite monochromator | h = −13→1 |
θ–\2q scans | k = −1→19 |
4177 measured reflections | l = −1→20 |
3321 independent reflections | 3 standard reflections every 97 reflections |
1699 reflections with I > 2σ(I) | intensity decay: none |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.068 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.189 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0546P)2 + 3.3578P] where P = (Fo2 + 2Fc2)/3 |
3321 reflections | (Δ/σ)max < 0.001 |
383 parameters | Δρmax = 0.24 e Å−3 |
2 restraints | Δρmin = −0.24 e Å−3 |
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) | |
C1 | 0.6832 (6) | 0.3795 (5) | 0.0249 (4) | 0.067 (2) | |
H1 | 0.6541 | 0.3418 | −0.0168 | 0.080* | |
C2 | 0.7163 (7) | 0.4629 (5) | −0.0168 (5) | 0.068 (2) | |
H2A | 0.6514 | 0.4779 | −0.0520 | 0.082* | |
H2B | 0.7855 | 0.4528 | −0.0499 | 0.082* | |
C3 | 0.7435 (5) | 0.5399 (4) | 0.0372 (4) | 0.0496 (17) | |
H3 | 0.7250 | 0.5222 | 0.0916 | 0.060* | |
C4 | 0.6648 (6) | 0.6150 (4) | 0.0210 (5) | 0.0601 (19) | |
C5 | 0.6788 (6) | 0.6859 (5) | 0.0797 (5) | 0.068 (2) | |
H5 | 0.6297 | 0.7338 | 0.0644 | 0.081* | |
C6 | 0.8076 (6) | 0.7101 (4) | 0.0842 (5) | 0.064 (2) | |
H6A | 0.8176 | 0.7523 | 0.1251 | 0.076* | |
H6B | 0.8314 | 0.7345 | 0.0338 | 0.076* | |
C7 | 0.8872 (5) | 0.6369 (4) | 0.1026 (4) | 0.0583 (19) | |
H7 | 0.8657 | 0.6139 | 0.1547 | 0.070* | |
C8 | 0.8791 (5) | 0.5657 (4) | 0.0381 (4) | 0.0524 (17) | |
C9 | 0.9619 (5) | 0.4912 (4) | 0.0561 (4) | 0.0501 (16) | |
H9 | 0.9562 | 0.4530 | 0.0106 | 0.060* | |
C10 | 0.9443 (5) | 0.4376 (5) | 0.1323 (4) | 0.0558 (18) | |
H10 | 0.9533 | 0.4723 | 0.1800 | 0.067* | |
C11 | 0.8249 (6) | 0.3945 (4) | 0.1328 (4) | 0.0512 (16) | |
C12 | 0.7422 (6) | 0.4151 (4) | 0.1860 (4) | 0.0520 (17) | |
C13 | 0.6167 (6) | 0.3899 (5) | 0.1724 (5) | 0.064 (2) | |
H13 | 0.6064 | 0.3331 | 0.1932 | 0.077* | |
C14 | 0.5816 (6) | 0.3893 (5) | 0.0849 (4) | 0.073 (2) | |
H14A | 0.5404 | 0.4412 | 0.0733 | 0.088* | |
H14B | 0.5255 | 0.3441 | 0.0765 | 0.088* | |
C15 | 0.7905 (6) | 0.3348 (4) | 0.0649 (5) | 0.0624 (19) | |
C16 | 0.7541 (8) | 0.2480 (5) | 0.1003 (6) | 0.096 (3) | |
H16A | 0.8242 | 0.2180 | 0.1159 | 0.144* | |
H16B | 0.7118 | 0.2165 | 0.0608 | 0.144* | |
H16C | 0.7041 | 0.2564 | 0.1458 | 0.144* | |
C17 | 0.8830 (7) | 0.3087 (5) | 0.0011 (5) | 0.078 (2) | |
H17A | 0.9034 | 0.3563 | −0.0309 | 0.118* | |
H17B | 0.8498 | 0.2659 | −0.0322 | 0.118* | |
H17C | 0.9530 | 0.2877 | 0.0269 | 0.118* | |
C18 | 0.7658 (6) | 0.4696 (5) | 0.2578 (4) | 0.0619 (19) | |
H18A | 0.8487 | 0.4674 | 0.2710 | 0.093* | |
H18B | 0.7197 | 0.4499 | 0.3020 | 0.093* | |
H18C | 0.7439 | 0.5263 | 0.2459 | 0.093* | |
C19 | 0.9181 (7) | 0.6005 (5) | −0.0443 (4) | 0.067 (2) | |
H19A | 0.9946 | 0.6266 | −0.0394 | 0.101* | |
H19B | 0.8611 | 0.6409 | −0.0623 | 0.101* | |
H19C | 0.9228 | 0.5555 | −0.0819 | 0.101* | |
C20 | 0.5883 (7) | 0.6231 (6) | −0.0380 (5) | 0.084 (2) | |
H20A | 0.5440 | 0.6718 | −0.0430 | 0.100* | |
H20B | 0.5787 | 0.5800 | −0.0746 | 0.100* | |
C21 | 0.5408 (8) | 0.6730 (6) | 0.1877 (8) | 0.097 (3) | |
C22 | 0.5324 (8) | 0.6541 (6) | 0.2729 (6) | 0.099 (3) | |
H22A | 0.5767 | 0.6948 | 0.3026 | 0.148* | |
H22B | 0.5644 | 0.5995 | 0.2828 | 0.148* | |
H22C | 0.4506 | 0.6556 | 0.2891 | 0.148* | |
C23 | 1.0689 (7) | 0.6607 (6) | 0.1738 (6) | 0.076 (2) | |
C24 | 1.1847 (7) | 0.7060 (7) | 0.1707 (6) | 0.107 (3) | |
H24A | 1.1727 | 0.7634 | 0.1854 | 0.160* | |
H24B | 1.2162 | 0.7033 | 0.1177 | 0.160* | |
H24C | 1.2396 | 0.6804 | 0.2070 | 0.160* | |
C25 | 1.1603 (7) | 0.4885 (7) | 0.0053 (6) | 0.085 (3) | |
C26 | 1.2824 (7) | 0.5207 (9) | 0.0197 (7) | 0.137 (5) | |
H26A | 1.3049 | 0.5097 | 0.0738 | 0.206* | |
H26B | 1.2841 | 0.5799 | 0.0102 | 0.206* | |
H26C | 1.3371 | 0.4934 | −0.0156 | 0.206* | |
C27 | 1.0674 (7) | 0.3374 (5) | 0.1974 (5) | 0.0628 (19) | |
C28 | 1.1505 (7) | 0.2648 (5) | 0.1796 (5) | 0.082 (2) | |
H28A | 1.2207 | 0.2696 | 0.2117 | 0.122* | |
H28B | 1.1721 | 0.2658 | 0.1243 | 0.122* | |
H28C | 1.1110 | 0.2131 | 0.1915 | 0.122* | |
C29 | 0.4280 (8) | 0.4125 (6) | 0.2351 (7) | 0.096 (3) | |
C30 | 0.3460 (7) | 0.4746 (6) | 0.2701 (7) | 0.116 (4) | |
H30A | 0.2686 | 0.4502 | 0.2759 | 0.173* | |
H30B | 0.3411 | 0.5224 | 0.2357 | 0.173* | |
H30C | 0.3752 | 0.4915 | 0.3213 | 0.173* | |
O1 | 0.6492 (4) | 0.6576 (3) | 0.1603 (3) | 0.0675 (14) | |
O2 | 0.4645 (6) | 0.7015 (7) | 0.1464 (6) | 0.179 (4) | |
O3 | 1.0070 (4) | 0.6698 (3) | 0.1063 (3) | 0.0650 (14) | |
O4 | 1.0346 (5) | 0.6206 (4) | 0.2294 (4) | 0.0944 (19) | |
O5 | 1.0839 (4) | 0.5191 (3) | 0.0598 (3) | 0.0597 (13) | |
O6 | 1.1319 (6) | 0.4431 (4) | −0.0478 (4) | 0.101 (2) | |
O7 | 1.0397 (4) | 0.3754 (3) | 0.1283 (3) | 0.0589 (12) | |
O8 | 1.0288 (6) | 0.3552 (4) | 0.2602 (3) | 0.0915 (19) | |
O9 | 0.5353 (4) | 0.4449 (3) | 0.2150 (3) | 0.0674 (14) | |
O10A | 0.422 (3) | 0.3398 (9) | 0.253 (2) | 0.150 (14) | 0.40 |
O10B | 0.3958 (18) | 0.3489 (10) | 0.2017 (11) | 0.120 (7) | 0.60 |
O11 | 0.429 (3) | 0.448 (2) | −0.125 (2) | 0.195 (14)* | 0.29 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.059 (4) | 0.073 (5) | 0.068 (5) | 0.004 (4) | −0.005 (4) | −0.015 (4) |
C2 | 0.054 (4) | 0.081 (6) | 0.070 (5) | −0.002 (4) | −0.018 (4) | −0.006 (5) |
C3 | 0.036 (3) | 0.060 (4) | 0.053 (4) | 0.003 (3) | −0.004 (3) | 0.006 (3) |
C4 | 0.041 (4) | 0.062 (4) | 0.078 (5) | 0.004 (4) | −0.001 (4) | 0.008 (4) |
C5 | 0.048 (4) | 0.062 (5) | 0.093 (6) | 0.010 (4) | −0.006 (4) | 0.005 (5) |
C6 | 0.052 (4) | 0.062 (5) | 0.077 (5) | 0.002 (4) | −0.002 (4) | 0.012 (4) |
C7 | 0.033 (3) | 0.073 (5) | 0.069 (5) | −0.009 (3) | −0.003 (3) | 0.006 (4) |
C8 | 0.041 (3) | 0.063 (4) | 0.053 (4) | 0.007 (3) | 0.001 (3) | 0.005 (4) |
C9 | 0.041 (3) | 0.056 (4) | 0.053 (4) | 0.008 (3) | −0.003 (3) | 0.000 (3) |
C10 | 0.041 (3) | 0.075 (5) | 0.051 (4) | 0.009 (4) | 0.001 (3) | −0.009 (4) |
C11 | 0.047 (4) | 0.055 (4) | 0.052 (4) | −0.006 (3) | −0.002 (3) | 0.003 (4) |
C12 | 0.043 (3) | 0.059 (4) | 0.054 (4) | −0.001 (3) | 0.007 (3) | 0.014 (4) |
C13 | 0.052 (4) | 0.058 (5) | 0.083 (5) | 0.000 (4) | 0.004 (4) | 0.005 (4) |
C14 | 0.048 (4) | 0.078 (5) | 0.093 (6) | −0.001 (4) | 0.002 (4) | −0.010 (5) |
C15 | 0.054 (4) | 0.059 (4) | 0.075 (5) | 0.006 (4) | −0.005 (4) | −0.009 (4) |
C16 | 0.098 (7) | 0.056 (5) | 0.133 (8) | −0.002 (5) | 0.006 (7) | −0.011 (5) |
C17 | 0.083 (6) | 0.075 (5) | 0.077 (5) | 0.011 (5) | 0.004 (5) | −0.022 (5) |
C18 | 0.051 (4) | 0.085 (5) | 0.050 (4) | 0.001 (4) | 0.007 (4) | −0.002 (4) |
C19 | 0.059 (4) | 0.084 (5) | 0.059 (4) | −0.001 (4) | 0.005 (4) | 0.022 (4) |
C20 | 0.058 (4) | 0.094 (6) | 0.098 (6) | 0.012 (5) | −0.013 (5) | 0.005 (5) |
C21 | 0.052 (5) | 0.085 (6) | 0.156 (10) | 0.019 (5) | 0.019 (6) | 0.004 (7) |
C22 | 0.092 (7) | 0.081 (6) | 0.124 (8) | −0.005 (5) | 0.052 (6) | −0.008 (6) |
C23 | 0.052 (5) | 0.098 (7) | 0.076 (6) | −0.007 (5) | −0.007 (5) | −0.014 (5) |
C24 | 0.053 (5) | 0.142 (9) | 0.126 (8) | −0.023 (6) | −0.022 (5) | 0.002 (7) |
C25 | 0.051 (5) | 0.109 (8) | 0.094 (7) | 0.019 (5) | 0.023 (5) | 0.027 (6) |
C26 | 0.046 (5) | 0.219 (14) | 0.147 (10) | 0.005 (7) | 0.021 (6) | −0.008 (10) |
C27 | 0.055 (4) | 0.068 (5) | 0.065 (5) | −0.002 (4) | −0.002 (4) | 0.010 (4) |
C28 | 0.078 (5) | 0.072 (5) | 0.095 (6) | 0.027 (5) | 0.008 (5) | 0.009 (5) |
C29 | 0.045 (5) | 0.099 (7) | 0.144 (9) | −0.014 (5) | 0.020 (6) | −0.024 (8) |
C30 | 0.055 (5) | 0.127 (8) | 0.165 (10) | −0.014 (5) | 0.040 (6) | −0.059 (8) |
O1 | 0.053 (3) | 0.066 (3) | 0.083 (4) | 0.007 (3) | 0.014 (3) | 0.000 (3) |
O2 | 0.061 (4) | 0.275 (12) | 0.202 (9) | 0.051 (6) | 0.033 (5) | 0.062 (9) |
O3 | 0.044 (3) | 0.079 (3) | 0.072 (3) | −0.010 (3) | −0.003 (3) | 0.005 (3) |
O4 | 0.073 (4) | 0.128 (5) | 0.082 (4) | −0.013 (4) | −0.014 (3) | 0.008 (4) |
O5 | 0.033 (2) | 0.078 (3) | 0.068 (3) | 0.004 (2) | 0.006 (2) | 0.011 (3) |
O6 | 0.098 (5) | 0.113 (5) | 0.092 (5) | 0.022 (4) | 0.038 (4) | −0.005 (4) |
O7 | 0.053 (3) | 0.067 (3) | 0.057 (3) | 0.006 (3) | 0.001 (2) | 0.002 (3) |
O8 | 0.098 (5) | 0.116 (5) | 0.060 (3) | 0.039 (4) | 0.003 (3) | 0.010 (3) |
O9 | 0.049 (3) | 0.067 (3) | 0.087 (3) | −0.004 (3) | 0.008 (3) | −0.007 (3) |
O10A | 0.12 (2) | 0.051 (12) | 0.28 (4) | 0.010 (12) | 0.10 (3) | 0.025 (16) |
O10B | 0.060 (8) | 0.103 (12) | 0.197 (18) | −0.038 (8) | 0.033 (11) | −0.016 (10) |
C1—C14 | 1.532 (10) | C17—H17A | 0.96 |
C1—C15 | 1.555 (10) | C17—H17B | 0.96 |
C1—C2 | 1.554 (10) | C17—H17C | 0.96 |
C1—H1 | 0.98 | C18—H18A | 0.96 |
C2—C3 | 1.560 (9) | C18—H18B | 0.96 |
C2—H2A | 0.97 | C18—H18C | 0.96 |
C2—H2B | 0.97 | C19—H19A | 0.96 |
C3—C4 | 1.517 (9) | C19—H19B | 0.96 |
C3—C8 | 1.580 (8) | C19—H19C | 0.96 |
C3—H3 | 0.98 | C20—H20A | 0.93 |
C4—C20 | 1.320 (10) | C20—H20B | 0.93 |
C4—C5 | 1.511 (10) | C21—O2 | 1.194 (12) |
C5—O1 | 1.467 (9) | C21—O1 | 1.327 (10) |
C5—C6 | 1.501 (10) | C21—C22 | 1.467 (13) |
C5—H5 | 0.98 | C22—H22A | 0.96 |
C6—C7 | 1.506 (9) | C22—H22B | 0.96 |
C6—H6A | 0.97 | C22—H22C | 0.96 |
C6—H6B | 0.97 | C23—O4 | 1.199 (10) |
C7—O3 | 1.449 (7) | C23—O3 | 1.338 (9) |
C7—C8 | 1.575 (9) | C23—C24 | 1.492 (11) |
C7—H7 | 0.98 | C24—H24A | 0.96 |
C8—C9 | 1.543 (9) | C24—H24B | 0.96 |
C8—C19 | 1.555 (9) | C24—H24C | 0.96 |
C9—O5 | 1.446 (7) | C25—O6 | 1.195 (11) |
C9—C10 | 1.554 (9) | C25—O5 | 1.349 (10) |
C9—H9 | 0.98 | C25—C26 | 1.487 (12) |
C10—O7 | 1.465 (7) | C26—H26A | 0.96 |
C10—C11 | 1.510 (9) | C26—H26B | 0.96 |
C10—H10 | 0.98 | C26—H26C | 0.96 |
C11—C12 | 1.331 (9) | C27—O8 | 1.176 (8) |
C11—C15 | 1.538 (9) | C27—O7 | 1.348 (8) |
C12—C13 | 1.486 (9) | C27—C28 | 1.521 (10) |
C12—C18 | 1.513 (9) | C28—H28A | 0.96 |
C13—O9 | 1.459 (8) | C28—H28B | 0.96 |
C13—C14 | 1.522 (10) | C28—H28C | 0.96 |
C13—H13 | 0.98 | C29—O10A | 1.206 (10) |
C14—H14A | 0.97 | C29—O10B | 1.218 (9) |
C14—H14B | 0.97 | C29—O9 | 1.357 (9) |
C15—C17 | 1.551 (10) | C29—C30 | 1.477 (11) |
C15—C16 | 1.565 (11) | C30—H30A | 0.96 |
C16—H16A | 0.96 | C30—H30B | 0.96 |
C16—H16B | 0.96 | C30—H30C | 0.96 |
C16—H16C | 0.96 | ||
C14—C1—C15 | 110.0 (6) | C15—C16—H16A | 109.5 |
C14—C1—C2 | 112.8 (6) | C15—C16—H16B | 109.5 |
C15—C1—C2 | 113.8 (6) | H16A—C16—H16B | 109.5 |
C14—C1—H1 | 106.6 | C15—C16—H16C | 109.5 |
C15—C1—H1 | 106.6 | H16A—C16—H16C | 109.5 |
C2—C1—H1 | 106.6 | H16B—C16—H16C | 109.5 |
C1—C2—C3 | 117.6 (6) | C15—C17—H17A | 109.5 |
C1—C2—H2A | 107.9 | C15—C17—H17B | 109.5 |
C3—C2—H2A | 107.9 | H17A—C17—H17B | 109.5 |
C1—C2—H2B | 107.9 | C15—C17—H17C | 109.5 |
C3—C2—H2B | 107.9 | H17A—C17—H17C | 109.5 |
H2A—C2—H2B | 107.2 | H17B—C17—H17C | 109.5 |
C4—C3—C2 | 114.0 (5) | C12—C18—H18A | 109.5 |
C4—C3—C8 | 111.1 (5) | C12—C18—H18B | 109.5 |
C2—C3—C8 | 113.7 (6) | H18A—C18—H18B | 109.5 |
C4—C3—H3 | 105.8 | C12—C18—H18C | 109.5 |
C2—C3—H3 | 105.8 | H18A—C18—H18C | 109.5 |
C8—C3—H3 | 105.8 | H18B—C18—H18C | 109.5 |
C20—C4—C5 | 119.0 (7) | C8—C19—H19A | 109.5 |
C20—C4—C3 | 126.3 (7) | C8—C19—H19B | 109.5 |
C5—C4—C3 | 114.6 (6) | H19A—C19—H19B | 109.5 |
O1—C5—C6 | 104.6 (6) | C8—C19—H19C | 109.5 |
O1—C5—C4 | 110.3 (6) | H19A—C19—H19C | 109.5 |
C6—C5—C4 | 109.1 (6) | H19B—C19—H19C | 109.5 |
O1—C5—H5 | 110.9 | C4—C20—H20A | 120.0 |
C6—C5—H5 | 110.9 | C4—C20—H20B | 120.0 |
C4—C5—H5 | 110.9 | H20A—C20—H20B | 120.0 |
C5—C6—C7 | 112.5 (6) | O2—C21—O1 | 122.1 (11) |
C5—C6—H6A | 109.1 | O2—C21—C22 | 126.8 (9) |
C7—C6—H6A | 109.1 | O1—C21—C22 | 111.0 (9) |
C5—C6—H6B | 109.1 | C21—C22—H22A | 109.5 |
C7—C6—H6B | 109.1 | C21—C22—H22B | 109.5 |
H6A—C6—H6B | 107.8 | H22A—C22—H22B | 109.5 |
O3—C7—C6 | 106.3 (5) | C21—C22—H22C | 109.5 |
O3—C7—C8 | 110.2 (5) | H22A—C22—H22C | 109.5 |
C6—C7—C8 | 112.8 (6) | H22B—C22—H22C | 109.5 |
O3—C7—H7 | 109.1 | O4—C23—O3 | 123.5 (7) |
C6—C7—H7 | 109.1 | O4—C23—C24 | 124.7 (9) |
C8—C7—H7 | 109.1 | O3—C23—C24 | 111.9 (8) |
C9—C8—C19 | 106.3 (5) | C23—C24—H24A | 109.5 |
C9—C8—C7 | 113.0 (5) | C23—C24—H24B | 109.5 |
C19—C8—C7 | 109.6 (6) | H24A—C24—H24B | 109.5 |
C9—C8—C3 | 112.5 (5) | C23—C24—H24C | 109.5 |
C19—C8—C3 | 110.9 (5) | H24A—C24—H24C | 109.5 |
C7—C8—C3 | 104.6 (5) | H24B—C24—H24C | 109.5 |
O5—C9—C8 | 110.0 (5) | O6—C25—O5 | 123.9 (8) |
O5—C9—C10 | 104.8 (5) | O6—C25—C26 | 125.5 (9) |
C8—C9—C10 | 120.7 (5) | O5—C25—C26 | 110.6 (9) |
O5—C9—H9 | 106.8 | C25—C26—H26A | 109.5 |
C8—C9—H9 | 106.8 | C25—C26—H26B | 109.5 |
C10—C9—H9 | 106.8 | H26A—C26—H26B | 109.5 |
O7—C10—C11 | 110.0 (5) | C25—C26—H26C | 109.5 |
O7—C10—C9 | 104.0 (5) | H26A—C26—H26C | 109.5 |
C11—C10—C9 | 111.7 (5) | H26B—C26—H26C | 109.5 |
O7—C10—H10 | 110.3 | O8—C27—O7 | 125.3 (7) |
C11—C10—H10 | 110.3 | O8—C27—C28 | 126.1 (7) |
C9—C10—H10 | 110.3 | O7—C27—C28 | 108.5 (7) |
C12—C11—C10 | 120.9 (6) | C27—C28—H28A | 109.5 |
C12—C11—C15 | 118.4 (6) | C27—C28—H28B | 109.5 |
C10—C11—C15 | 120.2 (6) | H28A—C28—H28B | 109.5 |
C11—C12—C13 | 119.6 (6) | C27—C28—H28C | 109.5 |
C11—C12—C18 | 123.7 (6) | H28A—C28—H28C | 109.5 |
C13—C12—C18 | 116.5 (6) | H28B—C28—H28C | 109.5 |
O9—C13—C12 | 110.9 (6) | O10A—C29—O10B | 45.1 (19) |
O9—C13—C14 | 108.3 (6) | O10A—C29—O9 | 118.7 (19) |
C12—C13—C14 | 113.4 (6) | O10B—C29—O9 | 118.0 (13) |
O9—C13—H13 | 108.0 | O10A—C29—C30 | 120.9 (18) |
C12—C13—H13 | 108.0 | O10B—C29—C30 | 124.1 (13) |
C14—C13—H13 | 108.0 | O9—C29—C30 | 113.4 (7) |
C13—C14—C1 | 116.2 (6) | C29—C30—H30A | 109.5 |
C13—C14—H14A | 108.2 | C29—C30—H30B | 109.5 |
C1—C14—H14A | 108.2 | H30A—C30—H30B | 109.5 |
C13—C14—H14B | 108.2 | C29—C30—H30C | 109.5 |
C1—C14—H14B | 108.2 | H30A—C30—H30C | 109.5 |
H14A—C14—H14B | 107.4 | H30B—C30—H30C | 109.5 |
C11—C15—C17 | 120.8 (6) | C21—O1—C5 | 118.1 (7) |
C11—C15—C1 | 103.3 (5) | C23—O3—C7 | 118.7 (6) |
C17—C15—C1 | 110.3 (6) | C25—O5—C9 | 117.6 (6) |
C11—C15—C16 | 109.6 (6) | C27—O7—C10 | 115.8 (5) |
C17—C15—C16 | 101.4 (6) | C29—O9—C13 | 116.7 (6) |
C1—C15—C16 | 111.6 (6) | ||
C14—C1—C2—C3 | 52.5 (8) | C10—C11—C12—C18 | −11.5 (10) |
C15—C1—C2—C3 | −73.7 (8) | C15—C11—C12—C18 | 176.9 (6) |
C1—C2—C3—C4 | −122.3 (6) | C11—C12—C13—O9 | −155.9 (6) |
C1—C2—C3—C8 | 109.1 (7) | C18—C12—C13—O9 | 19.3 (8) |
C2—C3—C4—C20 | −7.9 (10) | C11—C12—C13—C14 | −33.8 (10) |
C8—C3—C4—C20 | 122.0 (8) | C18—C12—C13—C14 | 141.4 (7) |
C2—C3—C4—C5 | 172.3 (6) | O9—C13—C14—C1 | 147.1 (6) |
C8—C3—C4—C5 | −57.7 (8) | C12—C13—C14—C1 | 23.5 (10) |
C20—C4—C5—O1 | 119.8 (7) | C15—C1—C14—C13 | 24.4 (10) |
C3—C4—C5—O1 | −60.4 (7) | C2—C1—C14—C13 | −103.8 (8) |
C20—C4—C5—C6 | −125.8 (8) | C12—C11—C15—C17 | 179.9 (7) |
C3—C4—C5—C6 | 54.0 (8) | C10—C11—C15—C17 | 8.2 (10) |
O1—C5—C6—C7 | 64.1 (8) | C12—C11—C15—C1 | 56.1 (8) |
C4—C5—C6—C7 | −54.0 (9) | C10—C11—C15—C1 | −115.6 (7) |
C5—C6—C7—O3 | −179.1 (7) | C12—C11—C15—C16 | −62.9 (8) |
C5—C6—C7—C8 | 60.0 (9) | C10—C11—C15—C16 | 125.4 (7) |
O3—C7—C8—C9 | 60.5 (7) | C14—C1—C15—C11 | −60.9 (7) |
C6—C7—C8—C9 | 179.2 (5) | C2—C1—C15—C11 | 66.7 (7) |
O3—C7—C8—C19 | −57.8 (7) | C14—C1—C15—C17 | 168.7 (6) |
C6—C7—C8—C19 | 60.8 (7) | C2—C1—C15—C17 | −63.7 (8) |
O3—C7—C8—C3 | −176.8 (5) | C14—C1—C15—C16 | 56.7 (8) |
C6—C7—C8—C3 | −58.1 (7) | C2—C1—C15—C16 | −175.6 (6) |
C4—C3—C8—C9 | 178.8 (6) | O2—C21—O1—C5 | 7.3 (15) |
C2—C3—C8—C9 | −51.0 (8) | C22—C21—O1—C5 | −170.1 (7) |
C4—C3—C8—C19 | −62.3 (8) | C6—C5—O1—C21 | 145.4 (7) |
C2—C3—C8—C19 | 67.9 (7) | C4—C5—O1—C21 | −97.3 (8) |
C4—C3—C8—C7 | 55.8 (7) | O4—C23—O3—C7 | 6.7 (12) |
C2—C3—C8—C7 | −174.0 (5) | C24—C23—O3—C7 | −173.7 (7) |
C19—C8—C9—O5 | 61.1 (7) | C6—C7—O3—C23 | 120.9 (7) |
C7—C8—C9—O5 | −59.2 (7) | C8—C7—O3—C23 | −116.6 (7) |
C3—C8—C9—O5 | −177.3 (5) | O6—C25—O5—C9 | 3.8 (12) |
C19—C8—C9—C10 | −176.7 (6) | C26—C25—O5—C9 | −177.6 (8) |
C7—C8—C9—C10 | 63.0 (7) | C8—C9—O5—C25 | −116.7 (7) |
C3—C8—C9—C10 | −55.1 (8) | C10—C9—O5—C25 | 112.1 (7) |
O5—C9—C10—O7 | −54.4 (6) | O8—C27—O7—C10 | −6.8 (11) |
C8—C9—C10—O7 | −179.1 (5) | C28—C27—O7—C10 | 169.7 (6) |
O5—C9—C10—C11 | −173.1 (5) | C11—C10—O7—C27 | −79.5 (7) |
C8—C9—C10—C11 | 62.2 (8) | C9—C10—O7—C27 | 160.7 (6) |
O7—C10—C11—C12 | 131.7 (6) | O10A—C29—O9—C13 | 35 (3) |
C9—C10—C11—C12 | −113.3 (7) | O10B—C29—O9—C13 | −16.4 (19) |
O7—C10—C11—C15 | −56.9 (8) | C30—C29—O9—C13 | −173.7 (8) |
C9—C10—C11—C15 | 58.2 (8) | C12—C13—O9—C29 | −154.1 (8) |
C10—C11—C12—C13 | 163.3 (6) | C14—C13—O9—C29 | 80.9 (9) |
C15—C11—C12—C13 | −8.3 (10) |