Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805016582/bt6670sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805016582/bt6670Isup2.hkl |
CCDC reference: 274348
Key indicators
- Single-crystal X-ray study
- T = 200 K
- Mean (C-C) = 0.003 Å
- R factor = 0.052
- wR factor = 0.143
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.154 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.15
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.00 Ratio
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: DIF4 (Langhoff, 1986); cell refinement: DIF4; data reduction: REDU4 (Langhoff, 1986); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.
C40H62O4 | Z = 2 |
Mr = 606.90 | F(000) = 668 |
Triclinic, P1 | Dx = 1.130 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.006 (2) Å | Cell parameters from 34 reflections |
b = 10.801 (2) Å | θ = 10–12.5° |
c = 17.705 (4) Å | µ = 0.07 mm−1 |
α = 89.63 (3)° | T = 200 K |
β = 83.97 (3)° | Block, colourless |
γ = 69.75 (3)° | 0.50 × 0.50 × 0.20 mm |
V = 1784.4 (7) Å3 |
Stoe AED2 diffractometer | Rint = 0.154 |
Radiation source: fine-focus sealed tube | θmax = 25.0°, θmin = 3.5° |
Graphite monochromator | h = −11→11 |
φ or ω scans? | k = −12→12 |
6351 measured reflections | l = −9→21 |
6254 independent reflections | 3 standard reflections every 90 min |
5087 reflections with I > 2σ(I) | intensity decay: none |
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)] = 0.053 | H-atom parameters constrained |
wR(F2) = 0.143 | w = 1/[σ2(Fo2) + (0.0722P)2 + 0.8303P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
6254 reflections | Δρmax = 0.28 e Å−3 |
410 parameters | Δρmin = −0.23 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0076 (19) |
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 | ||
C1 | 0.34112 (18) | 0.34108 (17) | 0.22522 (10) | 0.0244 (4) | |
O2 | 0.47186 (13) | 0.30168 (12) | 0.25703 (7) | 0.0277 (3) | |
C3 | 0.45111 (19) | 0.24795 (18) | 0.33280 (10) | 0.0269 (4) | |
C4 | 0.49919 (19) | 0.09991 (18) | 0.32358 (10) | 0.0285 (4) | |
H4A | 0.5853 | 0.0481 | 0.3432 | 0.034* | |
C5 | 0.4265 (2) | 0.03837 (18) | 0.28925 (10) | 0.0289 (4) | |
O6 | 0.23522 (16) | 0.08287 (13) | 0.21222 (8) | 0.0393 (4) | |
C6 | 0.2997 (2) | 0.12481 (18) | 0.25396 (10) | 0.0276 (4) | |
C7 | 0.24897 (18) | 0.27408 (16) | 0.27270 (9) | 0.0229 (4) | |
O8 | 0.10614 (12) | 0.33167 (11) | 0.25873 (6) | 0.0242 (3) | |
C9 | 0.08514 (19) | 0.41117 (17) | 0.18992 (10) | 0.0247 (4) | |
C10 | 0.10681 (19) | 0.53876 (17) | 0.21824 (10) | 0.0254 (4) | |
H10A | 0.0518 | 0.5601 | 0.2699 | 0.030* | |
O11 | 0.32829 (16) | 0.56494 (13) | 0.24438 (8) | 0.0411 (4) | |
C11 | 0.2640 (2) | 0.49317 (18) | 0.23200 (9) | 0.0273 (4) | |
C12 | 0.33887 (19) | 0.31292 (18) | 0.14155 (10) | 0.0272 (4) | |
C13 | 0.20298 (19) | 0.34727 (17) | 0.12716 (10) | 0.0253 (4) | |
H13A | 0.1806 | 0.3317 | 0.0781 | 0.030* | |
C14 | 0.28534 (19) | 0.30049 (17) | 0.35224 (9) | 0.0249 (4) | |
H14A | 0.2540 | 0.3984 | 0.3605 | 0.030* | |
C31 | 0.5464 (2) | 0.2913 (2) | 0.38318 (10) | 0.0329 (4) | |
C32 | 0.5529 (2) | 0.2270 (2) | 0.46073 (11) | 0.0439 (5) | |
H32A | 0.6171 | 0.2535 | 0.4899 | 0.066* | |
H32B | 0.5892 | 0.1307 | 0.4534 | 0.066* | |
H32C | 0.4567 | 0.2556 | 0.4885 | 0.066* | |
C33 | 0.4916 (3) | 0.4410 (2) | 0.39467 (13) | 0.0463 (6) | |
H33A | 0.5595 | 0.4671 | 0.4210 | 0.069* | |
H33B | 0.3980 | 0.4698 | 0.4252 | 0.069* | |
H33C | 0.4821 | 0.4824 | 0.3452 | 0.069* | |
C34 | 0.6990 (2) | 0.2477 (2) | 0.34256 (12) | 0.0446 (5) | |
H34A | 0.7602 | 0.2759 | 0.3731 | 0.067* | |
H34B | 0.6976 | 0.2881 | 0.2928 | 0.067* | |
H34C | 0.7369 | 0.1514 | 0.3358 | 0.067* | |
C51 | 0.4624 (2) | −0.11131 (19) | 0.28657 (11) | 0.0369 (5) | |
C52 | 0.4955 (3) | −0.1677 (2) | 0.20477 (13) | 0.0557 (7) | |
H52A | 0.5146 | −0.2630 | 0.2052 | 0.084* | |
H52B | 0.5799 | −0.1511 | 0.1802 | 0.084* | |
H52C | 0.4132 | −0.1249 | 0.1766 | 0.084* | |
C53 | 0.3341 (3) | −0.1410 (2) | 0.32661 (14) | 0.0482 (6) | |
H53A | 0.3555 | −0.2367 | 0.3263 | 0.072* | |
H53B | 0.2496 | −0.0988 | 0.3000 | 0.072* | |
H53C | 0.3152 | −0.1066 | 0.3792 | 0.072* | |
C54 | 0.5915 (2) | −0.1797 (2) | 0.32953 (13) | 0.0446 (5) | |
H54A | 0.6090 | −0.2747 | 0.3301 | 0.067* | |
H54B | 0.5722 | −0.1437 | 0.3818 | 0.067* | |
H54C | 0.6761 | −0.1644 | 0.3042 | 0.067* | |
C91 | −0.06624 (19) | 0.42066 (17) | 0.17175 (10) | 0.0271 (4) | |
C92 | −0.1791 (2) | 0.4992 (2) | 0.23517 (12) | 0.0360 (5) | |
H92A | −0.2730 | 0.4966 | 0.2261 | 0.054* | |
H92B | −0.1827 | 0.5910 | 0.2359 | 0.054* | |
H92C | −0.1539 | 0.4603 | 0.2842 | 0.054* | |
C93 | −0.1045 (2) | 0.4837 (2) | 0.09550 (11) | 0.0362 (5) | |
H93A | −0.2024 | 0.4901 | 0.0881 | 0.054* | |
H93B | −0.0375 | 0.4292 | 0.0542 | 0.054* | |
H93C | −0.0982 | 0.5723 | 0.0954 | 0.054* | |
C94 | −0.0695 (2) | 0.28015 (19) | 0.16612 (12) | 0.0340 (4) | |
H94A | −0.1624 | 0.2836 | 0.1514 | 0.051* | |
H94B | −0.0553 | 0.2390 | 0.2155 | 0.051* | |
H94C | 0.0072 | 0.2281 | 0.1279 | 0.051* | |
C101 | 0.0546 (2) | 0.66755 (17) | 0.17429 (10) | 0.0294 (4) | |
H10B | −0.0442 | 0.6782 | 0.1625 | 0.035* | |
C102 | 0.1407 (2) | 0.66938 (19) | 0.09872 (11) | 0.0365 (5) | |
H10C | 0.1473 | 0.5924 | 0.0665 | 0.044* | |
H10D | 0.2391 | 0.6625 | 0.1074 | 0.044* | |
C103 | 0.0703 (3) | 0.7966 (2) | 0.05776 (12) | 0.0458 (5) | |
H10E | 0.1302 | 0.7975 | 0.0097 | 0.055* | |
H10F | −0.0246 | 0.7992 | 0.0450 | 0.055* | |
C104 | 0.0519 (3) | 0.9177 (2) | 0.10647 (14) | 0.0535 (6) | |
H10G | 0.1474 | 0.9209 | 0.1138 | 0.064* | |
H10H | −0.0003 | 0.9981 | 0.0799 | 0.064* | |
C105 | −0.0298 (3) | 0.9160 (2) | 0.18313 (14) | 0.0524 (6) | |
H10I | −0.1296 | 0.9251 | 0.1762 | 0.063* | |
H10J | −0.0328 | 0.9921 | 0.2150 | 0.063* | |
C106 | 0.0398 (3) | 0.78842 (19) | 0.22351 (12) | 0.0424 (5) | |
H10K | −0.0190 | 0.7880 | 0.2720 | 0.051* | |
H10L | 0.1358 | 0.7841 | 0.2354 | 0.051* | |
C121 | 0.4727 (2) | 0.2644 (2) | 0.08516 (11) | 0.0364 (5) | |
C122 | 0.4324 (3) | 0.2529 (3) | 0.00531 (12) | 0.0564 (7) | |
H12A | 0.3814 | 0.1901 | 0.0049 | 0.085* | |
H12B | 0.5196 | 0.2216 | −0.0305 | 0.085* | |
H12C | 0.3704 | 0.3395 | −0.0097 | 0.085* | |
C123 | 0.5733 (3) | 0.1298 (2) | 0.10623 (13) | 0.0533 (6) | |
H12D | 0.5239 | 0.0657 | 0.1067 | 0.080* | |
H12E | 0.6026 | 0.1365 | 0.1567 | 0.080* | |
H12F | 0.6583 | 0.1006 | 0.0688 | 0.080* | |
C124 | 0.5466 (2) | 0.3668 (3) | 0.08596 (13) | 0.0508 (6) | |
H12G | 0.4812 | 0.4524 | 0.0716 | 0.076* | |
H12H | 0.6333 | 0.3388 | 0.0497 | 0.076* | |
H12I | 0.5725 | 0.3748 | 0.1371 | 0.076* | |
C141 | 0.2187 (2) | 0.24511 (19) | 0.42166 (10) | 0.0301 (4) | |
H14B | 0.2948 | 0.1657 | 0.4387 | 0.036* | |
C142 | 0.1662 (3) | 0.3472 (3) | 0.48703 (12) | 0.0475 (6) | |
H14C | 0.2477 | 0.3715 | 0.5005 | 0.057* | |
H14D | 0.0936 | 0.4278 | 0.4701 | 0.057* | |
C143 | 0.1010 (3) | 0.2985 (4) | 0.55735 (13) | 0.0689 (8) | |
H14E | 0.1763 | 0.2242 | 0.5780 | 0.083* | |
H14F | 0.0644 | 0.3704 | 0.5967 | 0.083* | |
C144 | −0.0200 (3) | 0.2532 (3) | 0.54003 (14) | 0.0633 (8) | |
H14G | −0.0532 | 0.2137 | 0.5856 | 0.076* | |
H14H | −0.1016 | 0.3299 | 0.5265 | 0.076* | |
C145 | 0.0305 (3) | 0.1524 (3) | 0.47487 (14) | 0.0548 (6) | |
H14I | −0.0511 | 0.1280 | 0.4618 | 0.066* | |
H14J | 0.1043 | 0.0718 | 0.4909 | 0.066* | |
C146 | 0.0928 (2) | 0.2046 (2) | 0.40509 (12) | 0.0393 (5) | |
H14K | 0.0172 | 0.2818 | 0.3870 | 0.047* | |
H14L | 0.1251 | 0.1355 | 0.3640 | 0.047* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0235 (9) | 0.0283 (9) | 0.0217 (9) | −0.0085 (7) | −0.0061 (7) | 0.0026 (7) |
O2 | 0.0259 (7) | 0.0381 (7) | 0.0211 (6) | −0.0123 (6) | −0.0067 (5) | 0.0047 (5) |
C3 | 0.0299 (10) | 0.0324 (10) | 0.0202 (9) | −0.0121 (8) | −0.0057 (7) | 0.0033 (7) |
C4 | 0.0274 (10) | 0.0302 (10) | 0.0240 (9) | −0.0048 (8) | −0.0046 (7) | 0.0016 (7) |
C5 | 0.0303 (10) | 0.0274 (9) | 0.0244 (9) | −0.0038 (8) | −0.0045 (7) | −0.0004 (7) |
O6 | 0.0459 (8) | 0.0277 (7) | 0.0457 (8) | −0.0093 (6) | −0.0228 (7) | −0.0025 (6) |
C6 | 0.0317 (10) | 0.0274 (9) | 0.0238 (9) | −0.0097 (8) | −0.0053 (7) | −0.0007 (7) |
C7 | 0.0232 (9) | 0.0232 (9) | 0.0220 (9) | −0.0063 (7) | −0.0073 (7) | 0.0016 (7) |
O8 | 0.0249 (6) | 0.0241 (6) | 0.0235 (6) | −0.0074 (5) | −0.0061 (5) | 0.0045 (5) |
C9 | 0.0287 (9) | 0.0226 (9) | 0.0228 (9) | −0.0078 (7) | −0.0065 (7) | 0.0034 (7) |
C10 | 0.0303 (10) | 0.0231 (9) | 0.0221 (9) | −0.0080 (7) | −0.0045 (7) | −0.0005 (7) |
O11 | 0.0475 (9) | 0.0336 (8) | 0.0523 (9) | −0.0224 (7) | −0.0215 (7) | 0.0071 (6) |
C11 | 0.0363 (10) | 0.0302 (10) | 0.0190 (8) | −0.0151 (8) | −0.0066 (7) | 0.0036 (7) |
C12 | 0.0305 (10) | 0.0285 (9) | 0.0212 (9) | −0.0081 (8) | −0.0038 (7) | 0.0015 (7) |
C13 | 0.0309 (10) | 0.0254 (9) | 0.0195 (8) | −0.0089 (7) | −0.0055 (7) | −0.0001 (7) |
C14 | 0.0304 (10) | 0.0227 (9) | 0.0216 (9) | −0.0083 (7) | −0.0059 (7) | 0.0001 (7) |
C31 | 0.0345 (10) | 0.0437 (11) | 0.0264 (10) | −0.0188 (9) | −0.0107 (8) | 0.0036 (8) |
C32 | 0.0452 (13) | 0.0657 (15) | 0.0294 (11) | −0.0266 (11) | −0.0164 (9) | 0.0093 (10) |
C33 | 0.0587 (14) | 0.0477 (13) | 0.0442 (12) | −0.0284 (11) | −0.0227 (11) | −0.0018 (10) |
C34 | 0.0352 (12) | 0.0668 (15) | 0.0396 (12) | −0.0257 (11) | −0.0113 (9) | 0.0092 (10) |
C51 | 0.0443 (12) | 0.0253 (10) | 0.0358 (11) | −0.0030 (9) | −0.0123 (9) | −0.0012 (8) |
C52 | 0.0756 (18) | 0.0315 (12) | 0.0439 (13) | 0.0049 (11) | −0.0168 (12) | −0.0087 (10) |
C53 | 0.0597 (15) | 0.0268 (11) | 0.0616 (15) | −0.0160 (10) | −0.0194 (12) | 0.0057 (10) |
C54 | 0.0478 (13) | 0.0301 (11) | 0.0455 (12) | 0.0022 (9) | −0.0142 (10) | 0.0012 (9) |
C91 | 0.0269 (9) | 0.0264 (9) | 0.0283 (9) | −0.0083 (7) | −0.0071 (7) | 0.0031 (7) |
C92 | 0.0293 (10) | 0.0345 (11) | 0.0409 (11) | −0.0069 (8) | −0.0037 (8) | 0.0002 (9) |
C93 | 0.0363 (11) | 0.0388 (11) | 0.0372 (11) | −0.0146 (9) | −0.0156 (9) | 0.0075 (9) |
C94 | 0.0327 (10) | 0.0306 (10) | 0.0417 (11) | −0.0126 (8) | −0.0116 (8) | 0.0022 (8) |
C101 | 0.0359 (10) | 0.0232 (9) | 0.0299 (10) | −0.0097 (8) | −0.0095 (8) | 0.0017 (7) |
C102 | 0.0482 (12) | 0.0303 (10) | 0.0304 (10) | −0.0124 (9) | −0.0068 (9) | 0.0044 (8) |
C103 | 0.0622 (15) | 0.0373 (12) | 0.0371 (12) | −0.0153 (11) | −0.0099 (10) | 0.0107 (9) |
C104 | 0.0822 (18) | 0.0292 (11) | 0.0546 (14) | −0.0230 (12) | −0.0200 (13) | 0.0130 (10) |
C105 | 0.0778 (17) | 0.0242 (11) | 0.0513 (14) | −0.0106 (11) | −0.0145 (12) | −0.0007 (9) |
C106 | 0.0623 (15) | 0.0276 (10) | 0.0367 (11) | −0.0135 (10) | −0.0097 (10) | −0.0022 (8) |
C121 | 0.0302 (10) | 0.0487 (12) | 0.0231 (9) | −0.0049 (9) | −0.0021 (8) | 0.0017 (8) |
C122 | 0.0443 (13) | 0.0872 (19) | 0.0254 (11) | −0.0085 (13) | 0.0012 (9) | −0.0093 (11) |
C123 | 0.0444 (13) | 0.0581 (15) | 0.0371 (12) | 0.0053 (11) | 0.0043 (10) | −0.0003 (10) |
C124 | 0.0357 (12) | 0.0749 (17) | 0.0420 (12) | −0.0214 (11) | 0.0031 (10) | 0.0095 (11) |
C141 | 0.0293 (10) | 0.0344 (10) | 0.0247 (9) | −0.0083 (8) | −0.0046 (7) | 0.0061 (8) |
C142 | 0.0451 (13) | 0.0714 (16) | 0.0270 (11) | −0.0238 (12) | 0.0041 (9) | −0.0097 (10) |
C143 | 0.0586 (16) | 0.126 (3) | 0.0272 (12) | −0.0413 (17) | 0.0038 (11) | 0.0002 (14) |
C144 | 0.0480 (14) | 0.106 (2) | 0.0372 (13) | −0.0307 (15) | 0.0020 (11) | 0.0178 (14) |
C145 | 0.0517 (14) | 0.0675 (16) | 0.0544 (15) | −0.0314 (13) | −0.0104 (11) | 0.0281 (13) |
C146 | 0.0434 (12) | 0.0452 (12) | 0.0351 (11) | −0.0230 (10) | −0.0040 (9) | 0.0064 (9) |
C1—O2 | 1.406 (2) | C92—H92A | 0.98 |
C1—C12 | 1.518 (2) | C92—H92B | 0.98 |
C1—C7 | 1.540 (2) | C92—H92C | 0.98 |
C1—C11 | 1.554 (3) | C93—H93A | 0.98 |
O2—C3 | 1.481 (2) | C93—H93B | 0.98 |
C3—C4 | 1.506 (3) | C93—H93C | 0.98 |
C3—C31 | 1.555 (3) | C94—H94A | 0.98 |
C3—C14 | 1.557 (3) | C94—H94B | 0.98 |
C4—C5 | 1.332 (3) | C94—H94C | 0.98 |
C4—H4A | 0.95 | C101—C102 | 1.517 (3) |
C5—C6 | 1.487 (3) | C101—C106 | 1.530 (3) |
C5—C51 | 1.530 (3) | C101—H10B | 1.00 |
O6—C6 | 1.214 (2) | C102—C103 | 1.528 (3) |
C6—C7 | 1.540 (2) | C102—H10C | 0.99 |
C7—O8 | 1.395 (2) | C102—H10D | 0.99 |
C7—C14 | 1.543 (2) | C103—C104 | 1.518 (3) |
O8—C9 | 1.477 (2) | C103—H10E | 0.99 |
C9—C13 | 1.508 (2) | C103—H10F | 0.99 |
C9—C91 | 1.550 (3) | C104—C105 | 1.512 (4) |
C9—C10 | 1.561 (2) | C104—H10G | 0.99 |
C10—C11 | 1.523 (3) | C104—H10H | 0.99 |
C10—C101 | 1.543 (2) | C105—C106 | 1.524 (3) |
C10—H10A | 1.00 | C105—H10I | 0.99 |
O11—C11 | 1.200 (2) | C105—H10J | 0.99 |
C12—C13 | 1.332 (3) | C106—H10K | 0.99 |
C12—C121 | 1.518 (3) | C106—H10L | 0.99 |
C13—H13A | 0.95 | C121—C123 | 1.525 (3) |
C14—C141 | 1.552 (2) | C121—C122 | 1.527 (3) |
C14—H14A | 1.00 | C121—C124 | 1.529 (3) |
C31—C33 | 1.525 (3) | C122—H12A | 0.98 |
C31—C34 | 1.532 (3) | C122—H12B | 0.98 |
C31—C32 | 1.532 (3) | C122—H12C | 0.98 |
C32—H32A | 0.98 | C123—H12D | 0.98 |
C32—H32B | 0.98 | C123—H12E | 0.98 |
C32—H32C | 0.98 | C123—H12F | 0.98 |
C33—H33A | 0.98 | C124—H12G | 0.98 |
C33—H33B | 0.98 | C124—H12H | 0.98 |
C33—H33C | 0.98 | C124—H12I | 0.98 |
C34—H34A | 0.98 | C141—C142 | 1.523 (3) |
C34—H34B | 0.98 | C141—C146 | 1.525 (3) |
C34—H34C | 0.98 | C141—H14B | 1.00 |
C51—C54 | 1.527 (3) | C142—C143 | 1.521 (3) |
C51—C53 | 1.531 (3) | C142—H14C | 0.99 |
C51—C52 | 1.533 (3) | C142—H14D | 0.99 |
C52—H52A | 0.98 | C143—C144 | 1.513 (4) |
C52—H52B | 0.98 | C143—H14E | 0.99 |
C52—H52C | 0.98 | C143—H14F | 0.99 |
C53—H53A | 0.98 | C144—C145 | 1.511 (4) |
C53—H53B | 0.98 | C144—H14G | 0.99 |
C53—H53C | 0.98 | C144—H14H | 0.99 |
C54—H54A | 0.98 | C145—C146 | 1.518 (3) |
C54—H54B | 0.98 | C145—H14I | 0.99 |
C54—H54C | 0.98 | C145—H14J | 0.99 |
C91—C92 | 1.529 (3) | C146—H14K | 0.99 |
C91—C93 | 1.533 (3) | C146—H14L | 0.99 |
C91—C94 | 1.533 (3) | ||
O2—C1—C12 | 120.11 (15) | H92A—C92—H92B | 109.5 |
O2—C1—C7 | 105.00 (13) | C91—C92—H92C | 109.5 |
C12—C1—C7 | 108.84 (14) | H92A—C92—H92C | 109.5 |
O2—C1—C11 | 111.67 (14) | H92B—C92—H92C | 109.5 |
C12—C1—C11 | 101.94 (14) | C91—C93—H93A | 109.5 |
C7—C1—C11 | 109.00 (14) | C91—C93—H93B | 109.5 |
C1—O2—C3 | 108.63 (13) | H93A—C93—H93B | 109.5 |
O2—C3—C4 | 107.89 (14) | C91—C93—H93C | 109.5 |
O2—C3—C31 | 105.55 (14) | H93A—C93—H93C | 109.5 |
C4—C3—C31 | 111.70 (15) | H93B—C93—H93C | 109.5 |
O2—C3—C14 | 103.33 (13) | C91—C94—H94A | 109.5 |
C4—C3—C14 | 107.56 (15) | C91—C94—H94B | 109.5 |
C31—C3—C14 | 119.93 (15) | H94A—C94—H94B | 109.5 |
C5—C4—C3 | 123.01 (17) | C91—C94—H94C | 109.5 |
C5—C4—H4A | 118.5 | H94A—C94—H94C | 109.5 |
C3—C4—H4A | 118.5 | H94B—C94—H94C | 109.5 |
C4—C5—C6 | 115.96 (17) | C102—C101—C106 | 109.93 (16) |
C4—C5—C51 | 124.50 (17) | C102—C101—C10 | 115.85 (16) |
C6—C5—C51 | 119.51 (16) | C106—C101—C10 | 111.73 (15) |
O6—C6—C5 | 123.10 (17) | C102—C101—H10B | 106.2 |
O6—C6—C7 | 119.49 (16) | C106—C101—H10B | 106.2 |
C5—C6—C7 | 117.41 (15) | C10—C101—H10B | 106.2 |
O8—C7—C1 | 109.61 (13) | C101—C102—C103 | 110.64 (17) |
O8—C7—C6 | 109.04 (14) | C101—C102—H10C | 109.5 |
C1—C7—C6 | 111.70 (14) | C103—C102—H10C | 109.5 |
O8—C7—C14 | 116.75 (14) | C101—C102—H10D | 109.5 |
C1—C7—C14 | 98.48 (13) | C103—C102—H10D | 109.5 |
C6—C7—C14 | 110.91 (14) | H10C—C102—H10D | 108.1 |
C7—O8—C9 | 114.29 (13) | C104—C103—C102 | 111.41 (18) |
O8—C9—C13 | 110.70 (14) | C104—C103—H10E | 109.3 |
O8—C9—C91 | 103.62 (13) | C102—C103—H10E | 109.3 |
C13—C9—C91 | 114.20 (15) | C104—C103—H10F | 109.3 |
O8—C9—C10 | 101.12 (13) | C102—C103—H10F | 109.3 |
C13—C9—C10 | 107.75 (14) | H10E—C103—H10F | 108.0 |
C91—C9—C10 | 118.46 (15) | C105—C104—C103 | 111.46 (19) |
C11—C10—C101 | 114.83 (15) | C105—C104—H10G | 109.3 |
C11—C10—C9 | 104.29 (14) | C103—C104—H10G | 109.3 |
C101—C10—C9 | 120.47 (14) | C105—C104—H10H | 109.3 |
C11—C10—H10A | 105.3 | C103—C104—H10H | 109.3 |
C101—C10—H10A | 105.3 | H10G—C104—H10H | 108.0 |
C9—C10—H10A | 105.3 | C104—C105—C106 | 111.3 (2) |
O11—C11—C10 | 125.03 (17) | C104—C105—H10I | 109.4 |
O11—C11—C1 | 120.85 (17) | C106—C105—H10I | 109.4 |
C10—C11—C1 | 114.07 (15) | C104—C105—H10J | 109.4 |
C13—C12—C121 | 127.71 (17) | C106—C105—H10J | 109.4 |
C13—C12—C1 | 108.59 (16) | H10I—C105—H10J | 108.0 |
C121—C12—C1 | 123.52 (16) | C105—C106—C101 | 111.20 (17) |
C12—C13—C9 | 119.03 (16) | C105—C106—H10K | 109.4 |
C12—C13—H13A | 120.5 | C101—C106—H10K | 109.4 |
C9—C13—H13A | 120.5 | C105—C106—H10L | 109.4 |
C7—C14—C141 | 117.94 (15) | C101—C106—H10L | 109.4 |
C7—C14—C3 | 96.59 (13) | H10K—C106—H10L | 108.0 |
C141—C14—C3 | 118.89 (15) | C12—C121—C123 | 111.19 (17) |
C7—C14—H14A | 107.5 | C12—C121—C122 | 110.25 (17) |
C141—C14—H14A | 107.5 | C123—C121—C122 | 108.66 (19) |
C3—C14—H14A | 107.5 | C12—C121—C124 | 107.33 (17) |
C33—C31—C34 | 108.33 (18) | C123—C121—C124 | 110.35 (19) |
C33—C31—C32 | 109.38 (18) | C122—C121—C124 | 109.04 (19) |
C34—C31—C32 | 107.98 (17) | C121—C122—H12A | 109.5 |
C33—C31—C3 | 110.73 (16) | C121—C122—H12B | 109.5 |
C34—C31—C3 | 108.43 (16) | H12A—C122—H12B | 109.5 |
C32—C31—C3 | 111.88 (16) | C121—C122—H12C | 109.5 |
C31—C32—H32A | 109.5 | H12A—C122—H12C | 109.5 |
C31—C32—H32B | 109.5 | H12B—C122—H12C | 109.5 |
H32A—C32—H32B | 109.5 | C121—C123—H12D | 109.5 |
C31—C32—H32C | 109.5 | C121—C123—H12E | 109.5 |
H32A—C32—H32C | 109.5 | H12D—C123—H12E | 109.5 |
H32B—C32—H32C | 109.5 | C121—C123—H12F | 109.5 |
C31—C33—H33A | 109.5 | H12D—C123—H12F | 109.5 |
C31—C33—H33B | 109.5 | H12E—C123—H12F | 109.5 |
H33A—C33—H33B | 109.5 | C121—C124—H12G | 109.5 |
C31—C33—H33C | 109.5 | C121—C124—H12H | 109.5 |
H33A—C33—H33C | 109.5 | H12G—C124—H12H | 109.5 |
H33B—C33—H33C | 109.5 | C121—C124—H12I | 109.5 |
C31—C34—H34A | 109.5 | H12G—C124—H12I | 109.5 |
C31—C34—H34B | 109.5 | H12H—C124—H12I | 109.5 |
H34A—C34—H34B | 109.5 | C142—C141—C146 | 107.65 (17) |
C31—C34—H34C | 109.5 | C142—C141—C14 | 110.37 (16) |
H34A—C34—H34C | 109.5 | C146—C141—C14 | 113.90 (15) |
H34B—C34—H34C | 109.5 | C142—C141—H14B | 108.3 |
C54—C51—C5 | 110.59 (17) | C146—C141—H14B | 108.3 |
C54—C51—C53 | 107.64 (18) | C14—C141—H14B | 108.3 |
C5—C51—C53 | 108.12 (16) | C143—C142—C141 | 113.0 (2) |
C54—C51—C52 | 108.62 (18) | C143—C142—H14C | 109.0 |
C5—C51—C52 | 111.77 (17) | C141—C142—H14C | 109.0 |
C53—C51—C52 | 110.0 (2) | C143—C142—H14D | 109.0 |
C51—C52—H52A | 109.5 | C141—C142—H14D | 109.0 |
C51—C52—H52B | 109.5 | H14C—C142—H14D | 107.8 |
H52A—C52—H52B | 109.5 | C144—C143—C142 | 111.9 (2) |
C51—C52—H52C | 109.5 | C144—C143—H14E | 109.2 |
H52A—C52—H52C | 109.5 | C142—C143—H14E | 109.2 |
H52B—C52—H52C | 109.5 | C144—C143—H14F | 109.2 |
C51—C53—H53A | 109.5 | C142—C143—H14F | 109.2 |
C51—C53—H53B | 109.5 | H14E—C143—H14F | 107.9 |
H53A—C53—H53B | 109.5 | C145—C144—C143 | 109.9 (2) |
C51—C53—H53C | 109.5 | C145—C144—H14G | 109.7 |
H53A—C53—H53C | 109.5 | C143—C144—H14G | 109.7 |
H53B—C53—H53C | 109.5 | C145—C144—H14H | 109.7 |
C51—C54—H54A | 109.5 | C143—C144—H14H | 109.7 |
C51—C54—H54B | 109.5 | H14G—C144—H14H | 108.2 |
H54A—C54—H54B | 109.5 | C144—C145—C146 | 111.9 (2) |
C51—C54—H54C | 109.5 | C144—C145—H14I | 109.2 |
H54A—C54—H54C | 109.5 | C146—C145—H14I | 109.2 |
H54B—C54—H54C | 109.5 | C144—C145—H14J | 109.2 |
C92—C91—C93 | 109.22 (16) | C146—C145—H14J | 109.2 |
C92—C91—C94 | 109.50 (16) | H14I—C145—H14J | 107.9 |
C93—C91—C94 | 106.62 (15) | C145—C146—C141 | 111.86 (18) |
C92—C91—C9 | 109.98 (15) | C145—C146—H14K | 109.2 |
C93—C91—C9 | 113.28 (15) | C141—C146—H14K | 109.2 |
C94—C91—C9 | 108.14 (15) | C145—C146—H14L | 109.2 |
C91—C92—H92A | 109.5 | C141—C146—H14L | 109.2 |
C91—C92—H92B | 109.5 | H14K—C146—H14L | 107.9 |
C12—C1—O2—C3 | −138.81 (16) | C6—C7—C14—C3 | 66.91 (16) |
C7—C1—O2—C3 | −15.99 (17) | O2—C3—C14—C7 | 42.37 (15) |
C11—C1—O2—C3 | 102.00 (16) | C4—C3—C14—C7 | −71.59 (15) |
C1—O2—C3—C4 | 96.49 (16) | C31—C3—C14—C7 | 159.39 (15) |
C1—O2—C3—C31 | −143.96 (15) | O2—C3—C14—C141 | 169.41 (14) |
C1—O2—C3—C14 | −17.23 (17) | C4—C3—C14—C141 | 55.4 (2) |
O2—C3—C4—C5 | −71.2 (2) | C31—C3—C14—C141 | −73.6 (2) |
C31—C3—C4—C5 | 173.23 (17) | O2—C3—C31—C33 | 65.60 (19) |
C14—C3—C4—C5 | 39.7 (2) | C4—C3—C31—C33 | −177.41 (16) |
C3—C4—C5—C6 | 5.1 (3) | C14—C3—C31—C33 | −50.3 (2) |
C3—C4—C5—C51 | −172.82 (17) | O2—C3—C31—C34 | −53.12 (19) |
C4—C5—C6—O6 | 169.67 (18) | C4—C3—C31—C34 | 63.9 (2) |
C51—C5—C6—O6 | −12.3 (3) | C14—C3—C31—C34 | −168.99 (16) |
C4—C5—C6—C7 | −10.9 (2) | O2—C3—C31—C32 | −172.10 (16) |
C51—C5—C6—C7 | 167.15 (16) | C4—C3—C31—C32 | −55.1 (2) |
O2—C1—C7—O8 | 165.32 (13) | C14—C3—C31—C32 | 72.0 (2) |
C12—C1—C7—O8 | −64.87 (18) | C4—C5—C51—C54 | 0.8 (3) |
C11—C1—C7—O8 | 45.54 (18) | C6—C5—C51—C54 | −177.10 (17) |
O2—C1—C7—C6 | −73.71 (17) | C4—C5—C51—C53 | 118.4 (2) |
C12—C1—C7—C6 | 56.10 (18) | C6—C5—C51—C53 | −59.5 (2) |
C11—C1—C7—C6 | 166.51 (14) | C4—C5—C51—C52 | −120.4 (2) |
O2—C1—C7—C14 | 42.89 (16) | C6—C5—C51—C52 | 61.8 (2) |
C12—C1—C7—C14 | 172.70 (14) | O8—C9—C91—C92 | 65.30 (17) |
C11—C1—C7—C14 | −76.89 (16) | C13—C9—C91—C92 | −174.20 (15) |
O6—C6—C7—O8 | 20.5 (2) | C10—C9—C91—C92 | −45.6 (2) |
C5—C6—C7—O8 | −158.92 (15) | O8—C9—C91—C93 | −172.17 (14) |
O6—C6—C7—C1 | −100.8 (2) | C13—C9—C91—C93 | −51.7 (2) |
C5—C6—C7—C1 | 79.78 (19) | C10—C9—C91—C93 | 76.9 (2) |
O6—C6—C7—C14 | 150.45 (17) | O8—C9—C91—C94 | −54.23 (17) |
C5—C6—C7—C14 | −29.0 (2) | C13—C9—C91—C94 | 66.27 (19) |
C1—C7—O8—C9 | 15.95 (18) | C10—C9—C91—C94 | −165.14 (15) |
C6—C7—O8—C9 | −106.61 (15) | C11—C10—C101—C102 | 53.9 (2) |
C14—C7—O8—C9 | 126.75 (15) | C9—C10—C101—C102 | −72.1 (2) |
C7—O8—C9—C13 | 37.80 (18) | C11—C10—C101—C106 | −73.0 (2) |
C7—O8—C9—C91 | 160.64 (13) | C9—C10—C101—C106 | 161.00 (17) |
C7—O8—C9—C10 | −76.18 (16) | C106—C101—C102—C103 | −57.4 (2) |
O8—C9—C10—C11 | 66.42 (15) | C10—C101—C102—C103 | 174.74 (17) |
C13—C9—C10—C11 | −49.75 (17) | C101—C102—C103—C104 | 56.7 (3) |
C91—C9—C10—C11 | 178.72 (14) | C102—C103—C104—C105 | −54.9 (3) |
O8—C9—C10—C101 | −162.83 (15) | C103—C104—C105—C106 | 54.3 (3) |
C13—C9—C10—C101 | 80.99 (19) | C104—C105—C106—C101 | −55.8 (3) |
C91—C9—C10—C101 | −50.5 (2) | C102—C101—C106—C105 | 57.3 (2) |
C101—C10—C11—O11 | 35.4 (2) | C10—C101—C106—C105 | −172.67 (18) |
C9—C10—C11—O11 | 169.40 (17) | C13—C12—C121—C123 | −123.1 (2) |
C101—C10—C11—C1 | −141.96 (15) | C1—C12—C121—C123 | 62.4 (3) |
C9—C10—C11—C1 | −7.97 (18) | C13—C12—C121—C122 | −2.5 (3) |
O2—C1—C11—O11 | 17.9 (2) | C1—C12—C121—C122 | −177.04 (19) |
C12—C1—C11—O11 | −111.62 (18) | C13—C12—C121—C124 | 116.1 (2) |
C7—C1—C11—O11 | 133.42 (17) | C1—C12—C121—C124 | −58.4 (2) |
O2—C1—C11—C10 | −164.65 (13) | C7—C14—C141—C142 | −137.53 (17) |
C12—C1—C11—C10 | 65.87 (18) | C3—C14—C141—C142 | 106.30 (19) |
C7—C1—C11—C10 | −49.09 (18) | C7—C14—C141—C146 | −16.3 (2) |
O2—C1—C12—C13 | 173.75 (15) | C3—C14—C141—C146 | −132.48 (18) |
C7—C1—C12—C13 | 52.81 (19) | C146—C141—C142—C143 | 55.8 (2) |
C11—C1—C12—C13 | −62.27 (18) | C14—C141—C142—C143 | −179.36 (19) |
O2—C1—C12—C121 | −10.8 (3) | C141—C142—C143—C144 | −55.9 (3) |
C7—C1—C12—C121 | −131.77 (18) | C142—C143—C144—C145 | 53.6 (3) |
C11—C1—C12—C121 | 113.15 (19) | C143—C144—C145—C146 | −55.2 (3) |
C121—C12—C13—C9 | −171.40 (17) | C144—C145—C146—C141 | 58.5 (3) |
C1—C12—C13—C9 | 3.8 (2) | C142—C141—C146—C145 | −56.7 (2) |
O8—C9—C13—C12 | −51.7 (2) | C14—C141—C146—C145 | −179.43 (18) |
C91—C9—C13—C12 | −168.21 (16) | C3—C14—C6—C5 | 41.55 (13) |
C10—C9—C13—C12 | 58.0 (2) | O2—C1—C6—C5 | −2.26 (15) |
O8—C7—C14—C141 | 64.9 (2) | C1—O2—C3—C14 | −17.23 (17) |
C1—C7—C14—C141 | −178.01 (15) | O8—C7—C12—C13 | −9.38 (13) |
C6—C7—C14—C141 | −60.8 (2) | C12—C13—C10—C11 | −0.31 (14) |
O8—C7—C14—C3 | −167.38 (14) | C10—C11—C7—O8 | −1.06 (12) |
C1—C7—C14—C3 | −50.30 (15) |