Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805000875/kp6020sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805000875/kp6020Isup2.hkl |
CCDC reference: 264057
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C30H50O | F(000) = 476 |
Mr = 426.70 | Dx = 1.057 Mg m−3 |
Monoclinic, P21 | Melting point = 432–433 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 11.330 (2) Å | Cell parameters from 2200 reflections |
b = 6.9142 (13) Å | θ = 2.5–25.9° |
c = 17.913 (3) Å | µ = 0.06 mm−1 |
β = 107.145 (3)° | T = 293 K |
V = 1341.0 (4) Å3 | Shape, colourless |
Z = 2 | 0.24 × 0.20 × 0.16 mm |
Bruker SMART CCD area-detector diffractometer | 2017 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.032 |
Graphite monochromator | θmax = 27.3°, θmin = 2.4° |
φ and ω scans | h = −14→14 |
8242 measured reflections | k = −7→8 |
3196 independent reflections | l = −13→23 |
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)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0697P)2 + 0.0717P] where P = (Fo2 + 2Fc2)/3 |
3196 reflections | (Δ/σ)max = 0.001 |
330 parameters | Δρmax = 0.12 e Å−3 |
35 restraints | Δρmin = −0.16 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) | |
O1 | 0.6053 (3) | 0.6121 (7) | 0.00019 (14) | 0.1231 (15) | |
C1 | 0.5007 (3) | 0.7844 (6) | 0.15327 (17) | 0.0676 (10) | |
H1A | 0.4370 | 0.7618 | 0.1785 | 0.081* | |
H1B | 0.4805 | 0.9032 | 0.1235 | 0.081* | |
C2 | 0.5004 (3) | 0.6175 (7) | 0.09751 (19) | 0.0824 (13) | |
H2A | 0.4971 | 0.4962 | 0.1240 | 0.099* | |
H2B | 0.4269 | 0.6261 | 0.0530 | 0.099* | |
C3 | 0.6124 (4) | 0.6179 (7) | 0.06891 (19) | 0.0849 (13) | |
C4 | 0.7336 (3) | 0.6357 (6) | 0.13253 (18) | 0.0690 (10) | |
H4 | 0.7357 | 0.5297 | 0.1692 | 0.083* | |
C5 | 0.7327 (3) | 0.8273 (5) | 0.17861 (15) | 0.0524 (8) | |
C6 | 0.8561 (2) | 0.8451 (6) | 0.24337 (15) | 0.0559 (8) | |
H6A | 0.8764 | 0.7207 | 0.2689 | 0.067* | |
H6B | 0.9204 | 0.8769 | 0.2197 | 0.067* | |
C7 | 0.8558 (2) | 0.9968 (5) | 0.30469 (15) | 0.0514 (8) | |
H7A | 0.8416 | 1.1235 | 0.2804 | 0.062* | |
H7B | 0.9357 | 0.9986 | 0.3441 | 0.062* | |
C8 | 0.7549 (2) | 0.9524 (4) | 0.34314 (13) | 0.0374 (6) | |
H8 | 0.7660 | 0.8149 | 0.3566 | 0.045* | |
C9 | 0.6242 (2) | 0.9633 (4) | 0.28062 (15) | 0.0424 (7) | |
C10 | 0.6261 (2) | 0.8095 (5) | 0.21665 (15) | 0.0471 (7) | |
H10 | 0.6407 | 0.6858 | 0.2445 | 0.056* | |
C11 | 0.5245 (2) | 0.9049 (5) | 0.31969 (16) | 0.0530 (8) | |
H11A | 0.4438 | 0.9371 | 0.2846 | 0.064* | |
H11B | 0.5273 | 0.7658 | 0.3271 | 0.064* | |
C12 | 0.5389 (2) | 1.0022 (5) | 0.39838 (16) | 0.0512 (8) | |
H12A | 0.4766 | 0.9515 | 0.4204 | 0.061* | |
H12B | 0.5241 | 1.1398 | 0.3900 | 0.061* | |
C13 | 0.6671 (2) | 0.9722 (4) | 0.45744 (15) | 0.0401 (6) | |
C14 | 0.7672 (2) | 1.0547 (4) | 0.42222 (15) | 0.0381 (6) | |
C15 | 0.8939 (2) | 1.0144 (5) | 0.48252 (15) | 0.0489 (8) | |
H15A | 0.9045 | 0.8759 | 0.4899 | 0.059* | |
H15B | 0.9588 | 1.0614 | 0.4620 | 0.059* | |
C16 | 0.9076 (3) | 1.1109 (6) | 0.56226 (16) | 0.0595 (9) | |
H16A | 0.9208 | 1.2481 | 0.5569 | 0.071* | |
H16B | 0.9817 | 1.0599 | 0.5993 | 0.071* | |
C17 | 0.7998 (2) | 1.0876 (5) | 0.59825 (16) | 0.0483 (7) | |
C18 | 0.6740 (2) | 1.0799 (5) | 0.53410 (16) | 0.0494 (7) | |
H18A | 0.6148 | 1.0204 | 0.5566 | 0.059* | |
H18B | 0.6470 | 1.2119 | 0.5208 | 0.059* | |
C19 | 0.8441 (4) | 0.6053 (9) | 0.1012 (2) | 0.1014 (16) | |
H19A | 0.8304 | 0.4926 | 0.0684 | 0.152* | |
H19B | 0.9175 | 0.5879 | 0.1441 | 0.152* | |
H19C | 0.8536 | 0.7164 | 0.0713 | 0.152* | |
C20 | 0.7193 (3) | 1.0000 (7) | 0.12178 (19) | 0.0730 (11) | |
H20A | 0.7321 | 1.1187 | 0.1509 | 0.109* | |
H20B | 0.6379 | 0.9995 | 0.0853 | 0.109* | |
H20C | 0.7796 | 0.9889 | 0.0939 | 0.109* | |
C21 | 0.5882 (3) | 1.1647 (6) | 0.2443 (2) | 0.0648 (9) | |
H21A | 0.6605 | 1.2294 | 0.2394 | 0.097* | |
H21B | 0.5524 | 1.2393 | 0.2773 | 0.097* | |
H21C | 0.5293 | 1.1509 | 0.1937 | 0.097* | |
C22 | 0.6806 (3) | 0.7530 (5) | 0.47459 (16) | 0.0515 (8) | |
H22A | 0.6220 | 0.7135 | 0.5009 | 0.077* | |
H22B | 0.7628 | 0.7260 | 0.5072 | 0.077* | |
H22C | 0.6655 | 0.6832 | 0.4264 | 0.077* | |
C23 | 0.7574 (3) | 1.2767 (5) | 0.4114 (2) | 0.0574 (8) | |
H23A | 0.6740 | 1.3109 | 0.3833 | 0.086* | |
H23B | 0.8119 | 1.3187 | 0.3826 | 0.086* | |
H23C | 0.7801 | 1.3383 | 0.4617 | 0.086* | |
C24 | 0.7985 (3) | 1.2665 (5) | 0.6482 (2) | 0.0626 (9) | |
H24A | 0.7307 | 1.2577 | 0.6700 | 0.094* | |
H24B | 0.7893 | 1.3804 | 0.6163 | 0.094* | |
H24C | 0.8747 | 1.2737 | 0.6897 | 0.094* | |
C25 | 0.8278 (4) | 0.9119 (6) | 0.6528 (2) | 0.0771 (12) | |
H25A | 0.9080 | 0.9322 | 0.6892 | 0.092* | 0.752 (7) |
H25B | 0.8346 | 0.8019 | 0.6216 | 0.092* | 0.752 (7) |
H25C | 0.8712 | 0.8233 | 0.6290 | 0.092* | 0.248 (7) |
H25D | 0.7489 | 0.8535 | 0.6477 | 0.092* | 0.248 (7) |
C26 | 0.7448 (4) | 0.8568 (10) | 0.6984 (3) | 0.084 (2) | 0.752 (7) |
H26A | 0.6685 | 0.8078 | 0.6630 | 0.101* | 0.752 (7) |
H26B | 0.7248 | 0.9715 | 0.7234 | 0.101* | 0.752 (7) |
C27 | 0.7965 (9) | 0.7085 (10) | 0.7592 (3) | 0.093 (2) | 0.752 (7) |
H27 | 0.8126 | 0.5906 | 0.7392 | 0.111* | 0.752 (7) |
C28 | 0.8244 (12) | 0.7113 (17) | 0.8372 (5) | 0.0912 (15) | 0.752 (7) |
C29 | 0.8121 (10) | 0.8912 (16) | 0.8812 (7) | 0.134 (4) | 0.752 (7) |
H29A | 0.8925 | 0.9336 | 0.9118 | 0.201* | 0.752 (7) |
H29B | 0.7624 | 0.8643 | 0.9150 | 0.201* | 0.752 (7) |
H29C | 0.7736 | 0.9909 | 0.8448 | 0.201* | 0.752 (7) |
C30 | 0.8528 (9) | 0.5211 (13) | 0.8798 (5) | 0.116 (3) | 0.752 (7) |
H30A | 0.8601 | 0.4218 | 0.8440 | 0.174* | 0.752 (7) |
H30B | 0.7874 | 0.4888 | 0.9016 | 0.174* | 0.752 (7) |
H30C | 0.9291 | 0.5316 | 0.9210 | 0.174* | 0.752 (7) |
C26' | 0.8929 (13) | 0.905 (2) | 0.7358 (5) | 0.080 (6) | 0.248 (7) |
H26C | 0.8620 | 1.0086 | 0.7612 | 0.096* | 0.248 (7) |
H26D | 0.9796 | 0.9305 | 0.7425 | 0.096* | 0.248 (7) |
C27' | 0.884 (2) | 0.721 (2) | 0.7770 (9) | 0.068 (5) | 0.248 (7) |
H27' | 0.9161 | 0.6079 | 0.7631 | 0.082* | 0.248 (7) |
C28' | 0.830 (3) | 0.718 (6) | 0.8340 (15) | 0.0912 (15) | 0.248 (7) |
C29' | 0.755 (2) | 0.851 (4) | 0.8684 (14) | 0.079 (6) | 0.248 (7) |
H29D | 0.8091 | 0.9423 | 0.9024 | 0.119* | 0.248 (7) |
H29E | 0.7122 | 0.7775 | 0.8976 | 0.119* | 0.248 (7) |
H29F | 0.6964 | 0.9198 | 0.8271 | 0.119* | 0.248 (7) |
C30' | 0.9079 (19) | 0.593 (4) | 0.8980 (12) | 0.082 (6) | 0.248 (7) |
H30D | 0.9350 | 0.4815 | 0.8755 | 0.122* | 0.248 (7) |
H30E | 0.8605 | 0.5520 | 0.9316 | 0.122* | 0.248 (7) |
H30F | 0.9785 | 0.6650 | 0.9278 | 0.122* | 0.248 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.122 (2) | 0.199 (4) | 0.0460 (14) | −0.048 (3) | 0.0200 (14) | −0.034 (2) |
C1 | 0.0533 (18) | 0.098 (3) | 0.0432 (16) | −0.018 (2) | 0.0012 (13) | 0.002 (2) |
C2 | 0.083 (2) | 0.107 (4) | 0.0495 (18) | −0.031 (2) | 0.0071 (17) | −0.013 (2) |
C3 | 0.098 (3) | 0.109 (4) | 0.0448 (18) | −0.030 (3) | 0.0173 (19) | −0.023 (2) |
C4 | 0.083 (2) | 0.085 (3) | 0.0393 (16) | 0.000 (2) | 0.0176 (16) | −0.0053 (18) |
C5 | 0.0494 (16) | 0.073 (2) | 0.0316 (13) | −0.0032 (16) | 0.0065 (12) | 0.0050 (15) |
C6 | 0.0470 (16) | 0.084 (2) | 0.0368 (14) | 0.0025 (16) | 0.0128 (13) | 0.0012 (16) |
C7 | 0.0387 (14) | 0.072 (2) | 0.0417 (15) | −0.0062 (15) | 0.0099 (12) | −0.0004 (15) |
C8 | 0.0353 (13) | 0.0395 (16) | 0.0365 (13) | 0.0000 (12) | 0.0094 (10) | 0.0039 (13) |
C9 | 0.0352 (14) | 0.0454 (18) | 0.0440 (15) | 0.0006 (13) | 0.0074 (11) | 0.0059 (14) |
C10 | 0.0440 (15) | 0.057 (2) | 0.0358 (14) | −0.0056 (14) | 0.0048 (12) | 0.0078 (14) |
C11 | 0.0343 (14) | 0.070 (2) | 0.0525 (17) | −0.0062 (14) | 0.0085 (12) | −0.0024 (16) |
C12 | 0.0367 (14) | 0.062 (2) | 0.0566 (17) | −0.0014 (14) | 0.0172 (12) | −0.0045 (16) |
C13 | 0.0367 (14) | 0.0413 (17) | 0.0442 (15) | −0.0009 (13) | 0.0150 (11) | −0.0041 (13) |
C14 | 0.0342 (13) | 0.0333 (16) | 0.0462 (15) | 0.0002 (11) | 0.0109 (11) | −0.0017 (12) |
C15 | 0.0339 (14) | 0.066 (2) | 0.0466 (15) | 0.0016 (14) | 0.0113 (12) | −0.0089 (15) |
C16 | 0.0413 (15) | 0.084 (3) | 0.0524 (16) | 0.0011 (17) | 0.0125 (13) | −0.0177 (18) |
C17 | 0.0474 (16) | 0.0492 (18) | 0.0503 (16) | 0.0012 (14) | 0.0177 (13) | −0.0123 (15) |
C18 | 0.0423 (15) | 0.0553 (19) | 0.0557 (16) | −0.0005 (15) | 0.0221 (13) | −0.0137 (16) |
C19 | 0.103 (3) | 0.143 (5) | 0.066 (2) | 0.003 (3) | 0.037 (2) | −0.028 (3) |
C20 | 0.076 (2) | 0.094 (3) | 0.0478 (18) | −0.008 (2) | 0.0164 (16) | 0.0222 (19) |
C21 | 0.062 (2) | 0.060 (2) | 0.064 (2) | 0.0125 (17) | 0.0050 (16) | 0.0189 (18) |
C22 | 0.0678 (19) | 0.0443 (18) | 0.0462 (16) | −0.0072 (16) | 0.0228 (14) | −0.0007 (14) |
C23 | 0.0638 (19) | 0.0393 (19) | 0.0701 (19) | −0.0073 (16) | 0.0211 (16) | −0.0042 (16) |
C24 | 0.0585 (19) | 0.064 (2) | 0.067 (2) | −0.0027 (18) | 0.0202 (16) | −0.0250 (18) |
C25 | 0.108 (3) | 0.067 (3) | 0.054 (2) | 0.004 (2) | 0.020 (2) | −0.0119 (19) |
C26 | 0.072 (3) | 0.109 (5) | 0.072 (3) | −0.022 (3) | 0.021 (3) | 0.010 (3) |
C27 | 0.147 (7) | 0.068 (4) | 0.068 (4) | −0.010 (5) | 0.040 (4) | −0.009 (3) |
C28 | 0.120 (4) | 0.105 (4) | 0.055 (2) | −0.004 (3) | 0.036 (2) | −0.006 (2) |
C29 | 0.148 (7) | 0.146 (8) | 0.125 (6) | −0.011 (6) | 0.066 (6) | −0.026 (5) |
C30 | 0.131 (6) | 0.125 (6) | 0.096 (5) | −0.008 (5) | 0.039 (5) | 0.016 (5) |
C26' | 0.072 (10) | 0.104 (15) | 0.050 (8) | 0.016 (9) | −0.002 (7) | −0.004 (9) |
C27' | 0.086 (13) | 0.052 (10) | 0.061 (9) | −0.004 (9) | 0.013 (9) | 0.003 (7) |
C28' | 0.120 (4) | 0.105 (4) | 0.055 (2) | −0.004 (3) | 0.036 (2) | −0.006 (2) |
C29' | 0.089 (10) | 0.090 (10) | 0.068 (8) | 0.004 (8) | 0.037 (8) | −0.007 (7) |
C30' | 0.084 (9) | 0.097 (11) | 0.072 (9) | 0.009 (8) | 0.035 (7) | 0.006 (8) |
O1—C3 | 1.210 (4) | C19—H19B | 0.9600 |
C1—C2 | 1.525 (6) | C19—H19C | 0.9600 |
C1—C10 | 1.545 (4) | C20—H20A | 0.9600 |
C1—H1A | 0.9700 | C20—H20B | 0.9600 |
C1—H1B | 0.9700 | C20—H20C | 0.9600 |
C2—C3 | 1.501 (5) | C21—H21A | 0.9600 |
C2—H2A | 0.9700 | C21—H21B | 0.9600 |
C2—H2B | 0.9700 | C21—H21C | 0.9600 |
C3—C4 | 1.509 (5) | C22—H22A | 0.9600 |
C4—C19 | 1.530 (5) | C22—H22B | 0.9600 |
C4—C5 | 1.563 (5) | C22—H22C | 0.9600 |
C4—H4 | 0.9800 | C23—H23A | 0.9600 |
C5—C6 | 1.536 (4) | C23—H23B | 0.9600 |
C5—C20 | 1.548 (5) | C23—H23C | 0.9600 |
C5—C10 | 1.556 (4) | C24—H24A | 0.9600 |
C6—C7 | 1.519 (4) | C24—H24B | 0.9600 |
C6—H6A | 0.9700 | C24—H24C | 0.9600 |
C6—H6B | 0.9700 | C25—C26' | 1.453 (8) |
C7—C8 | 1.530 (3) | C25—C26 | 1.466 (5) |
C7—H7A | 0.9700 | C25—H25A | 0.9600 |
C7—H7B | 0.9700 | C25—H25B | 0.9601 |
C8—C14 | 1.553 (3) | C25—H25C | 0.9600 |
C8—C9 | 1.573 (3) | C25—H25D | 0.9600 |
C8—H8 | 0.9800 | C26—C27 | 1.485 (7) |
C9—C21 | 1.540 (5) | C26—H25D | 0.9235 |
C9—C11 | 1.548 (4) | C26—H26A | 0.9700 |
C9—C10 | 1.568 (4) | C26—H26B | 0.9700 |
C10—H10 | 0.9800 | C27—C28 | 1.339 (8) |
C11—C12 | 1.527 (4) | C27—H27 | 0.9300 |
C11—H11A | 0.9700 | C28—C29 | 1.501 (8) |
C11—H11B | 0.9700 | C28—C30 | 1.506 (8) |
C12—C13 | 1.538 (4) | C29—H29A | 0.9600 |
C12—H12A | 0.9700 | C29—H29B | 0.9600 |
C12—H12B | 0.9700 | C29—H29C | 0.9600 |
C13—C18 | 1.544 (4) | C30—H30A | 0.9600 |
C13—C22 | 1.545 (4) | C30—H30B | 0.9600 |
C13—C14 | 1.560 (3) | C30—H30C | 0.9600 |
C14—C15 | 1.546 (4) | C26'—C27' | 1.486 (10) |
C14—C23 | 1.547 (4) | C26'—H25A | 0.9201 |
C15—C16 | 1.542 (4) | C26'—H26C | 0.9700 |
C15—H15A | 0.9700 | C26'—H26D | 0.9700 |
C15—H15B | 0.9700 | C27'—C28' | 1.338 (11) |
C16—C17 | 1.548 (4) | C27'—H27' | 0.9300 |
C16—H16A | 0.9700 | C28'—C29' | 1.498 (10) |
C16—H16B | 0.9700 | C28'—C30' | 1.501 (10) |
C17—C24 | 1.529 (4) | C29'—H29D | 0.9600 |
C17—C25 | 1.533 (5) | C29'—H29E | 0.9600 |
C17—C18 | 1.546 (4) | C29'—H29F | 0.9600 |
C18—H18A | 0.9700 | C30'—H30D | 0.9600 |
C18—H18B | 0.9700 | C30'—H30E | 0.9600 |
C19—H19A | 0.9600 | C30'—H30F | 0.9600 |
C2—C1—C10 | 113.0 (3) | C17—C18—H18B | 107.8 |
C2—C1—H1A | 109.0 | H18A—C18—H18B | 107.1 |
C10—C1—H1A | 109.0 | C4—C19—H19A | 109.5 |
C2—C1—H1B | 109.0 | C4—C19—H19B | 109.5 |
C10—C1—H1B | 109.0 | H19A—C19—H19B | 109.5 |
H1A—C1—H1B | 107.8 | C4—C19—H19C | 109.5 |
C3—C2—C1 | 112.6 (3) | H19A—C19—H19C | 109.5 |
C3—C2—H2A | 109.1 | H19B—C19—H19C | 109.5 |
C1—C2—H2A | 109.1 | C5—C20—H20A | 109.5 |
C3—C2—H2B | 109.1 | C5—C20—H20B | 109.5 |
C1—C2—H2B | 109.1 | H20A—C20—H20B | 109.5 |
H2A—C2—H2B | 107.8 | C5—C20—H20C | 109.5 |
O1—C3—C2 | 122.5 (4) | H20A—C20—H20C | 109.5 |
O1—C3—C4 | 122.9 (4) | H20B—C20—H20C | 109.5 |
C2—C3—C4 | 114.5 (3) | C9—C21—H21A | 109.5 |
C3—C4—C19 | 111.9 (3) | C9—C21—H21B | 109.5 |
C3—C4—C5 | 108.8 (3) | H21A—C21—H21B | 109.5 |
C19—C4—C5 | 116.3 (3) | C9—C21—H21C | 109.5 |
C3—C4—H4 | 106.4 | H21A—C21—H21C | 109.5 |
C19—C4—H4 | 106.4 | H21B—C21—H21C | 109.5 |
C5—C4—H4 | 106.4 | C13—C22—H22A | 109.5 |
C6—C5—C20 | 109.0 (3) | C13—C22—H22B | 109.5 |
C6—C5—C10 | 109.1 (2) | H22A—C22—H22B | 109.5 |
C20—C5—C10 | 114.2 (3) | C13—C22—H22C | 109.5 |
C6—C5—C4 | 108.7 (3) | H22A—C22—H22C | 109.5 |
C20—C5—C4 | 108.8 (2) | H22B—C22—H22C | 109.5 |
C10—C5—C4 | 106.9 (3) | C14—C23—H23A | 109.5 |
C7—C6—C5 | 114.0 (3) | C14—C23—H23B | 109.5 |
C7—C6—H6A | 108.8 | H23A—C23—H23B | 109.5 |
C5—C6—H6A | 108.8 | C14—C23—H23C | 109.5 |
C7—C6—H6B | 108.8 | H23A—C23—H23C | 109.5 |
C5—C6—H6B | 108.8 | H23B—C23—H23C | 109.5 |
H6A—C6—H6B | 107.7 | C17—C24—H24A | 109.5 |
C6—C7—C8 | 110.3 (3) | C17—C24—H24B | 109.5 |
C6—C7—H7A | 109.6 | H24A—C24—H24B | 109.5 |
C8—C7—H7A | 109.6 | C17—C24—H24C | 109.5 |
C6—C7—H7B | 109.6 | H24A—C24—H24C | 109.5 |
C8—C7—H7B | 109.6 | H24B—C24—H24C | 109.5 |
H7A—C7—H7B | 108.1 | C26'—C25—C26 | 68.7 (7) |
C7—C8—C14 | 116.2 (2) | C26'—C25—C17 | 128.8 (7) |
C7—C8—C9 | 109.96 (19) | C26—C25—C17 | 121.0 (4) |
C14—C8—C9 | 116.1 (2) | C26'—C25—H25A | 38.4 |
C7—C8—H8 | 104.3 | C26—C25—H25A | 107.1 |
C14—C8—H8 | 104.3 | C17—C25—H25A | 107.1 |
C9—C8—H8 | 104.3 | C26'—C25—H25B | 117.7 |
C21—C9—C11 | 106.8 (3) | C26—C25—H25B | 107.1 |
C21—C9—C10 | 111.3 (2) | C17—C25—H25B | 107.1 |
C11—C9—C10 | 108.8 (2) | H25A—C25—H25B | 106.8 |
C21—C9—C8 | 114.9 (2) | C26'—C25—H25C | 105.1 |
C11—C9—C8 | 109.0 (2) | C26—C25—H25C | 125.3 |
C10—C9—C8 | 106.0 (2) | C17—C25—H25C | 105.1 |
C1—C10—C5 | 110.6 (2) | H25A—C25—H25C | 83.6 |
C1—C10—C9 | 113.9 (3) | H25B—C25—H25C | 25.4 |
C5—C10—C9 | 116.5 (2) | C26'—C25—H25D | 105.1 |
C1—C10—H10 | 104.8 | C26—C25—H25D | 38.0 |
C5—C10—H10 | 104.8 | C17—C25—H25D | 105.1 |
C9—C10—H10 | 104.8 | H25A—C25—H25D | 142.6 |
C12—C11—C9 | 114.1 (2) | H25B—C25—H25D | 81.0 |
C12—C11—H11A | 108.7 | H25C—C25—H25D | 105.9 |
C9—C11—H11A | 108.7 | C25—C26—C27 | 114.2 (5) |
C12—C11—H11B | 108.7 | C25—C26—H25D | 39.8 |
C9—C11—H11B | 108.7 | C27—C26—H25D | 125.6 |
H11A—C11—H11B | 107.6 | C25—C26—H26A | 108.7 |
C11—C12—C13 | 113.5 (2) | C27—C26—H26A | 108.7 |
C11—C12—H12A | 108.9 | H25D—C26—H26A | 69.0 |
C13—C12—H12A | 108.9 | C25—C26—H26B | 108.7 |
C11—C12—H12B | 108.9 | C27—C26—H26B | 108.7 |
C13—C12—H12B | 108.9 | H25D—C26—H26B | 124.1 |
H12A—C12—H12B | 107.7 | H26A—C26—H26B | 107.6 |
C12—C13—C18 | 109.7 (2) | C28—C27—C26 | 132.6 (7) |
C12—C13—C22 | 106.7 (2) | C28—C27—H27 | 113.7 |
C18—C13—C22 | 108.7 (2) | C26—C27—H27 | 113.7 |
C12—C13—C14 | 108.9 (2) | C27—C28—C29 | 122.0 (8) |
C18—C13—C14 | 109.3 (2) | C27—C28—C30 | 117.7 (9) |
C22—C13—C14 | 113.4 (2) | C29—C28—C30 | 119.8 (7) |
C15—C14—C23 | 106.5 (2) | C25—C26'—C27' | 116.7 (11) |
C15—C14—C8 | 111.7 (2) | C25—C26'—H25A | 40.4 |
C23—C14—C8 | 110.8 (2) | C27'—C26'—H25A | 133.3 |
C15—C14—C13 | 106.7 (2) | C25—C26'—H26C | 108.1 |
C23—C14—C13 | 112.3 (2) | C27'—C26'—H26C | 108.1 |
C8—C14—C13 | 108.8 (2) | H25A—C26'—H26C | 117.6 |
C16—C15—C14 | 112.9 (2) | C25—C26'—H26D | 108.1 |
C16—C15—H15A | 109.0 | C27'—C26'—H26D | 108.1 |
C14—C15—H15A | 109.0 | H25A—C26'—H26D | 67.8 |
C16—C15—H15B | 109.0 | H26C—C26'—H26D | 107.3 |
C14—C15—H15B | 109.0 | C28'—C27'—C26' | 121 (2) |
H15A—C15—H15B | 107.8 | C28'—C27'—H27' | 119.7 |
C15—C16—C17 | 117.7 (2) | C26'—C27'—H27' | 119.7 |
C15—C16—H16A | 107.9 | C27'—C28'—C29' | 138 (3) |
C17—C16—H16A | 107.9 | C27'—C28'—C30' | 106.9 (17) |
C15—C16—H16B | 107.9 | C29'—C28'—C30' | 108.6 (18) |
C17—C16—H16B | 107.9 | C28'—C29'—H29D | 109.5 |
H16A—C16—H16B | 107.2 | C28'—C29'—H29E | 109.5 |
C24—C17—C25 | 107.7 (2) | H29D—C29'—H29E | 109.5 |
C24—C17—C18 | 107.3 (2) | C28'—C29'—H29F | 109.5 |
C25—C17—C18 | 114.7 (3) | H29D—C29'—H29F | 109.5 |
C24—C17—C16 | 107.7 (3) | H29E—C29'—H29F | 109.5 |
C25—C17—C16 | 107.9 (3) | C28'—C30'—H30D | 109.5 |
C18—C17—C16 | 111.2 (2) | C28'—C30'—H30E | 109.5 |
C13—C18—C17 | 118.1 (2) | H30D—C30'—H30E | 109.5 |
C13—C18—H18A | 107.8 | C28'—C30'—H30F | 109.5 |
C17—C18—H18A | 107.8 | H30D—C30'—H30F | 109.5 |
C13—C18—H18B | 107.8 | H30E—C30'—H30F | 109.5 |
C10—C1—C2—C3 | −46.5 (4) | C11—C12—C13—C14 | 58.9 (3) |
C1—C2—C3—O1 | −127.3 (5) | C7—C8—C14—C15 | −55.2 (3) |
C1—C2—C3—C4 | 49.9 (5) | C9—C8—C14—C15 | 173.2 (2) |
O1—C3—C4—C19 | −11.2 (7) | C7—C8—C14—C23 | 63.4 (3) |
C2—C3—C4—C19 | 171.6 (4) | C9—C8—C14—C23 | −68.3 (3) |
O1—C3—C4—C5 | 118.7 (5) | C7—C8—C14—C13 | −172.7 (2) |
C2—C3—C4—C5 | −58.5 (5) | C9—C8—C14—C13 | 55.6 (3) |
C3—C4—C5—C6 | 180.0 (3) | C12—C13—C14—C15 | −178.1 (2) |
C19—C4—C5—C6 | −52.6 (4) | C18—C13—C14—C15 | 62.1 (3) |
C3—C4—C5—C20 | −61.4 (3) | C22—C13—C14—C15 | −59.4 (3) |
C19—C4—C5—C20 | 65.9 (4) | C12—C13—C14—C23 | 65.6 (3) |
C3—C4—C5—C10 | 62.4 (3) | C18—C13—C14—C23 | −54.2 (3) |
C19—C4—C5—C10 | −170.3 (3) | C22—C13—C14—C23 | −175.7 (3) |
C20—C5—C6—C7 | 75.9 (3) | C12—C13—C14—C8 | −57.4 (3) |
C10—C5—C6—C7 | −49.4 (4) | C18—C13—C14—C8 | −177.2 (2) |
C4—C5—C6—C7 | −165.7 (3) | C22—C13—C14—C8 | 61.3 (3) |
C5—C6—C7—C8 | 58.2 (3) | C23—C14—C15—C16 | 60.1 (3) |
C6—C7—C8—C14 | 162.4 (2) | C8—C14—C15—C16 | −178.8 (3) |
C6—C7—C8—C9 | −63.1 (3) | C13—C14—C15—C16 | −60.0 (3) |
C7—C8—C9—C21 | −63.9 (3) | C14—C15—C16—C17 | 47.2 (4) |
C14—C8—C9—C21 | 70.6 (3) | C15—C16—C17—C24 | −150.6 (3) |
C7—C8—C9—C11 | 176.4 (3) | C15—C16—C17—C25 | 93.4 (3) |
C14—C8—C9—C11 | −49.1 (3) | C15—C16—C17—C18 | −33.2 (4) |
C7—C8—C9—C10 | 59.4 (3) | C12—C13—C18—C17 | −173.3 (3) |
C14—C8—C9—C10 | −166.1 (2) | C22—C13—C18—C17 | 70.4 (3) |
C2—C1—C10—C5 | 53.5 (4) | C14—C13—C18—C17 | −54.0 (3) |
C2—C1—C10—C9 | −173.0 (3) | C24—C17—C18—C13 | 155.1 (3) |
C6—C5—C10—C1 | −178.1 (3) | C25—C17—C18—C13 | −85.3 (3) |
C20—C5—C10—C1 | 59.7 (4) | C16—C17—C18—C13 | 37.5 (4) |
C4—C5—C10—C1 | −60.7 (3) | C24—C17—C25—C26' | −25.1 (9) |
C6—C5—C10—C9 | 49.7 (4) | C18—C17—C25—C26' | −144.4 (9) |
C20—C5—C10—C9 | −72.5 (3) | C16—C17—C25—C26' | 91.0 (9) |
C4—C5—C10—C9 | 167.1 (2) | C24—C17—C25—C26 | 61.4 (4) |
C21—C9—C10—C1 | −59.9 (3) | C18—C17—C25—C26 | −58.0 (4) |
C11—C9—C10—C1 | 57.6 (3) | C16—C17—C25—C26 | 177.4 (4) |
C8—C9—C10—C1 | 174.6 (2) | C26'—C25—C26—C27 | −45.4 (8) |
C21—C9—C10—C5 | 70.7 (3) | C17—C25—C26—C27 | −168.8 (4) |
C11—C9—C10—C5 | −171.8 (2) | C25—C26—C27—C28 | 117.3 (13) |
C8—C9—C10—C5 | −54.8 (3) | C26—C27—C28—C29 | −4 (2) |
C21—C9—C11—C12 | −77.9 (3) | C26—C27—C28—C30 | 168.4 (8) |
C10—C9—C11—C12 | 161.9 (2) | C26—C25—C26'—C27' | 54.3 (13) |
C8—C9—C11—C12 | 46.8 (3) | C17—C25—C26'—C27' | 167.6 (11) |
C9—C11—C12—C13 | −54.7 (4) | C25—C26'—C27'—C28' | −117 (3) |
C11—C12—C13—C18 | 178.5 (3) | C26'—C27'—C28'—C29' | 9 (6) |
C11—C12—C13—C22 | −63.9 (3) | C26'—C27'—C28'—C30' | −138 (2) |