Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013443/ob6376sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013443/ob6376Isup2.hkl |
CCDC reference: 245276
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.003 Å
- R factor = 0.041
- wR factor = 0.116
- Data-to-parameter ratio = 9.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C27'
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 3710 Count of symmetry unique reflns 3737 Completeness (_total/calc) 99.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL-Plus (Sheldrick, 1998); program(s) used to refine structure: SHELXTL-Plus; molecular graphics: SHELXTL-Plus; software used to prepare material for publication: SHELXTL-Plus.
C35H52O7 | Z = 1 |
Mr = 584.77 | F(000) = 318 |
Triclinic, P1 | Dx = 1.189 Mg m−3 |
Hall symbol: P 1 | Melting point: 436 K |
a = 7.6789 (9) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.2222 (11) Å | Cell parameters from 65 reflections |
c = 11.3519 (13) Å | θ = 4.7–13.4° |
α = 102.368 (9)° | µ = 0.08 mm−1 |
β = 103.812 (10)° | T = 296 K |
γ = 101.113 (9)° | Plate, colorless |
V = 816.81 (16) Å3 | 0.60 × 0.60 × 0.20 mm |
Bruker P4 diffractometer | Rint = 0.037 |
Radiation source: fine-focus sealed tube, FN4 | θmax = 27.5°, θmin = 1.9° |
Graphite monochromator | h = −9→3 |
2θ/ω scans | k = −12→12 |
5573 measured reflections | l = −14→14 |
3710 independent reflections | 3 standard reflections every 97 reflections |
3430 reflections with I > 2σ(I) | intensity decay: 10.1% |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.041 | w = 1/[σ2(Fo2) + (0.078P)2 + 0.0696P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.116 | (Δ/σ)max < 0.001 |
S = 0.97 | Δρmax = 0.17 e Å−3 |
3710 reflections | Δρmin = −0.17 e Å−3 |
388 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
3 restraints | Extinction coefficient: 0.022 (6) |
Primary atom site location: structure-invariant direct methods | Absolute structure: see text |
Secondary atom site location: difference Fourier map |
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 | 0.4839 (3) | −0.1690 (2) | 0.3700 (2) | 0.0438 (5) | |
H1A | 0.4167 | −0.2377 | 0.2904 | 0.053* | |
H1B | 0.6005 | −0.1216 | 0.3614 | 0.053* | |
C2 | 0.5254 (3) | −0.2435 (2) | 0.4725 (2) | 0.0477 (5) | |
H2A | 0.5945 | −0.3097 | 0.4489 | 0.057* | |
H2B | 0.6019 | −0.1765 | 0.5509 | 0.057* | |
C3 | 0.3492 (3) | −0.3184 (2) | 0.4923 (2) | 0.0476 (5) | |
H3A | 0.3806 | −0.3553 | 0.5653 | 0.057* | |
O3' | 0.2594 (2) | −0.43366 (18) | 0.37763 (18) | 0.0522 (4) | |
C4 | 0.2223 (3) | −0.2235 (3) | 0.5126 (2) | 0.0472 (5) | |
H4A | 0.2760 | −0.1590 | 0.5959 | 0.057* | |
H4B | 0.1037 | −0.2793 | 0.5108 | 0.057* | |
C4' | 0.1424 (4) | −0.5444 (3) | 0.3860 (3) | 0.0615 (7) | |
C5 | 0.1880 (3) | −0.1403 (2) | 0.4151 (2) | 0.0418 (5) | |
H5A | 0.1138 | −0.2063 | 0.3342 | 0.050* | |
C5' | 0.0779 (5) | −0.6566 (4) | 0.2661 (5) | 0.0850 (11) | |
H5B | 0.0262 | −0.7425 | 0.2813 | 0.128* | |
H5C | 0.1809 | −0.6653 | 0.2336 | 0.128* | |
H5D | −0.0151 | −0.6347 | 0.2059 | 0.128* | |
C6 | 0.0715 (3) | −0.0398 (3) | 0.4528 (3) | 0.0502 (5) | |
H6A | 0.0272 | −0.0027 | 0.3828 | 0.060* | |
H6B | −0.0358 | −0.0905 | 0.4699 | 0.060* | |
O6' | 0.0983 (4) | −0.5505 (3) | 0.4800 (3) | 0.0878 (8) | |
C7 | 0.1830 (3) | 0.0799 (2) | 0.5690 (2) | 0.0470 (5) | |
H7A | 0.2129 | 0.0437 | 0.6415 | 0.056* | |
H7B | 0.1073 | 0.1435 | 0.5852 | 0.056* | |
C8 | 0.3630 (3) | 0.1590 (2) | 0.55313 (19) | 0.0367 (4) | |
H8A | 0.3319 | 0.2067 | 0.4878 | 0.044* | |
C9 | 0.4802 (3) | 0.0600 (2) | 0.51394 (18) | 0.0350 (4) | |
H9A | 0.5140 | 0.0184 | 0.5836 | 0.042* | |
C10 | 0.3695 (3) | −0.0623 (2) | 0.39527 (19) | 0.0378 (4) | |
C11 | 0.6638 (3) | 0.1422 (2) | 0.5033 (2) | 0.0433 (5) | |
H11A | 0.7375 | 0.0785 | 0.4826 | 0.052* | |
H11B | 0.6364 | 0.1848 | 0.4348 | 0.052* | |
C12 | 0.7785 (3) | 0.2556 (2) | 0.6248 (2) | 0.0409 (4) | |
H12A | 0.8202 | 0.2127 | 0.6911 | 0.049* | |
H12B | 0.8874 | 0.3078 | 0.6104 | 0.049* | |
C13 | 0.6648 (3) | 0.3546 (2) | 0.66750 (18) | 0.0343 (4) | |
C14 | 0.4822 (3) | 0.2663 (2) | 0.67601 (19) | 0.0358 (4) | |
H14A | 0.5201 | 0.2131 | 0.7355 | 0.043* | |
C15 | 0.3987 (3) | 0.3743 (2) | 0.7445 (2) | 0.0461 (5) | |
H15A | 0.3366 | 0.4204 | 0.6873 | 0.055* | |
H15B | 0.3118 | 0.3321 | 0.7836 | 0.055* | |
C16 | 0.5712 (3) | 0.4750 (2) | 0.8438 (2) | 0.0463 (5) | |
H16A | 0.5749 | 0.4645 | 0.9281 | 0.056* | |
C17 | 0.7442 (3) | 0.4436 (2) | 0.80740 (19) | 0.0401 (4) | |
H17A | 0.7948 | 0.3861 | 0.8586 | 0.048* | |
C18 | 0.6251 (3) | 0.4419 (2) | 0.5736 (2) | 0.0429 (5) | |
H18A | 0.7331 | 0.4685 | 0.5470 | 0.064* | |
H18B | 0.5945 | 0.5234 | 0.6139 | 0.064* | |
H18C | 0.5228 | 0.3880 | 0.5016 | 0.064* | |
C19 | 0.3198 (4) | −0.0111 (3) | 0.2769 (2) | 0.0537 (6) | |
H19A | 0.2487 | −0.0882 | 0.2058 | 0.081* | |
H19B | 0.4316 | 0.0318 | 0.2613 | 0.081* | |
H19C | 0.2481 | 0.0551 | 0.2895 | 0.081* | |
C20 | 0.8846 (3) | 0.5896 (2) | 0.8502 (2) | 0.0425 (5) | |
C21 | 1.0144 (3) | 0.6067 (3) | 0.7668 (3) | 0.0561 (6) | |
H21A | 1.1286 | 0.6740 | 0.8156 | 0.084* | |
H21B | 0.9557 | 0.6373 | 0.6968 | 0.084* | |
H21C | 1.0397 | 0.5194 | 0.7360 | 0.084* | |
C21' | 0.9919 (4) | 0.6031 (3) | 0.9881 (2) | 0.0559 (6) | |
O21' | 0.9208 (4) | 0.6302 (3) | 1.07141 (19) | 0.0775 (6) | |
C22 | 0.7568 (3) | 0.6875 (2) | 0.8545 (2) | 0.0412 (4) | |
C22' | 1.1793 (5) | 0.5723 (4) | 1.0153 (4) | 0.0832 (11) | |
H22A | 1.2123 | 0.5589 | 1.0981 | 0.125* | |
H22B | 1.2703 | 0.6486 | 1.0110 | 0.125* | |
H22C | 1.1747 | 0.4898 | 0.9540 | 0.125* | |
O22' | 0.5809 (2) | 0.61671 (17) | 0.84133 (18) | 0.0524 (4) | |
C23 | 0.7936 (3) | 0.8244 (2) | 0.8688 (2) | 0.0420 (5) | |
C23' | 0.9855 (3) | 0.9063 (3) | 0.8902 (2) | 0.0466 (5) | |
C23" | 1.0106 (5) | 1.0291 (4) | 0.8365 (4) | 0.0743 (9) | |
H23A | 1.1405 | 1.0722 | 0.8562 | 0.111* | |
H23B | 0.9504 | 1.0947 | 0.8724 | 0.111* | |
H23C | 0.9567 | 0.9986 | 0.7466 | 0.111* | |
O23" | 1.1210 (3) | 0.8772 (2) | 0.9485 (2) | 0.0619 (5) | |
C24 | 0.6455 (3) | 0.9033 (2) | 0.8733 (2) | 0.0451 (5) | |
H24A | 0.5269 | 0.8381 | 0.8572 | 0.054* | |
H24B | 0.6347 | 0.9506 | 0.8074 | 0.054* | |
C25 | 0.6911 (3) | 1.0106 (2) | 1.0024 (2) | 0.0439 (5) | |
H25A | 0.8125 | 1.0739 | 1.0177 | 0.053* | |
C26 | 0.5489 (3) | 1.0946 (3) | 0.9963 (2) | 0.0508 (5) | |
H26A | 0.5285 | 1.1232 | 0.9190 | 0.061* | |
H26B | 0.4317 | 1.0394 | 0.9975 | 0.061* | |
O26' | 0.6194 (3) | 1.2154 (2) | 1.10498 (19) | 0.0622 (5) | |
C27 | 0.7038 (6) | 0.9416 (4) | 1.1081 (3) | 0.0717 (9) | |
H27A | 0.7285 | 1.0103 | 1.1865 | 0.107* | |
H27B | 0.8025 | 0.8960 | 1.1124 | 0.107* | |
H27C | 0.5887 | 0.8747 | 1.0925 | 0.107* | |
C27' | 0.5166 (4) | 1.3055 (3) | 1.1136 (3) | 0.0583 (6) | |
C28' | 0.6078 (6) | 1.4313 (4) | 1.2226 (4) | 0.0869 (11) | |
H28A | 0.5154 | 1.4753 | 1.2438 | 0.130* | |
H28B | 0.6953 | 1.4948 | 1.2001 | 0.130* | |
H28C | 0.6713 | 1.4048 | 1.2938 | 0.130* | |
O29' | 0.3703 (4) | 1.2895 (3) | 1.0377 (3) | 0.0965 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0436 (11) | 0.0385 (11) | 0.0449 (11) | 0.0116 (8) | 0.0183 (9) | −0.0044 (8) |
C2 | 0.0435 (11) | 0.0385 (11) | 0.0569 (13) | 0.0178 (9) | 0.0121 (9) | 0.0010 (9) |
C3 | 0.0527 (12) | 0.0401 (11) | 0.0487 (12) | 0.0147 (9) | 0.0141 (10) | 0.0082 (9) |
O3' | 0.0554 (9) | 0.0377 (8) | 0.0590 (10) | 0.0109 (7) | 0.0191 (8) | 0.0023 (7) |
C4 | 0.0475 (12) | 0.0428 (11) | 0.0526 (12) | 0.0124 (9) | 0.0222 (10) | 0.0064 (9) |
C4' | 0.0485 (13) | 0.0473 (14) | 0.0824 (19) | 0.0109 (11) | 0.0163 (12) | 0.0092 (13) |
C5 | 0.0349 (9) | 0.0406 (11) | 0.0432 (10) | 0.0097 (8) | 0.0093 (8) | 0.0001 (8) |
C5' | 0.0692 (19) | 0.0542 (17) | 0.107 (3) | −0.0003 (14) | 0.0214 (18) | −0.0086 (18) |
C6 | 0.0347 (10) | 0.0481 (13) | 0.0637 (14) | 0.0147 (9) | 0.0142 (9) | 0.0035 (10) |
O6' | 0.0871 (16) | 0.0801 (16) | 0.0926 (18) | −0.0024 (13) | 0.0378 (14) | 0.0247 (14) |
C7 | 0.0363 (10) | 0.0461 (12) | 0.0575 (13) | 0.0135 (9) | 0.0214 (9) | 0.0005 (10) |
C8 | 0.0365 (9) | 0.0355 (10) | 0.0389 (10) | 0.0145 (8) | 0.0138 (7) | 0.0037 (8) |
C9 | 0.0353 (9) | 0.0361 (9) | 0.0340 (9) | 0.0131 (7) | 0.0134 (7) | 0.0030 (7) |
C10 | 0.0392 (10) | 0.0379 (10) | 0.0351 (9) | 0.0139 (8) | 0.0127 (8) | 0.0019 (7) |
C11 | 0.0402 (10) | 0.0408 (11) | 0.0473 (11) | 0.0133 (8) | 0.0206 (9) | −0.0027 (9) |
C12 | 0.0346 (9) | 0.0371 (10) | 0.0479 (11) | 0.0131 (8) | 0.0128 (8) | 0.0007 (8) |
C13 | 0.0365 (9) | 0.0340 (9) | 0.0336 (9) | 0.0146 (7) | 0.0137 (7) | 0.0028 (7) |
C14 | 0.0389 (9) | 0.0352 (10) | 0.0351 (9) | 0.0126 (8) | 0.0170 (8) | 0.0038 (7) |
C15 | 0.0472 (11) | 0.0405 (11) | 0.0509 (12) | 0.0116 (9) | 0.0273 (10) | −0.0019 (9) |
C16 | 0.0565 (12) | 0.0407 (11) | 0.0423 (10) | 0.0109 (9) | 0.0276 (9) | −0.0010 (9) |
C17 | 0.0464 (10) | 0.0391 (10) | 0.0334 (9) | 0.0138 (8) | 0.0136 (8) | 0.0024 (8) |
C18 | 0.0460 (11) | 0.0455 (11) | 0.0408 (10) | 0.0156 (9) | 0.0150 (8) | 0.0132 (8) |
C19 | 0.0650 (14) | 0.0556 (14) | 0.0369 (10) | 0.0173 (11) | 0.0122 (10) | 0.0069 (9) |
C20 | 0.0420 (10) | 0.0398 (11) | 0.0401 (10) | 0.0119 (8) | 0.0107 (8) | −0.0006 (8) |
C21 | 0.0447 (11) | 0.0533 (14) | 0.0633 (15) | 0.0092 (10) | 0.0240 (11) | −0.0044 (11) |
C21' | 0.0618 (14) | 0.0456 (12) | 0.0454 (12) | 0.0139 (10) | 0.0010 (10) | −0.0019 (9) |
O21' | 0.0925 (16) | 0.0896 (17) | 0.0424 (10) | 0.0308 (13) | 0.0105 (10) | 0.0058 (10) |
C22 | 0.0426 (10) | 0.0413 (11) | 0.0370 (9) | 0.0126 (8) | 0.0150 (8) | 0.0000 (8) |
C22' | 0.0695 (19) | 0.080 (2) | 0.079 (2) | 0.0325 (17) | −0.0111 (16) | 0.0028 (17) |
O22' | 0.0467 (8) | 0.0382 (8) | 0.0691 (11) | 0.0112 (6) | 0.0270 (8) | −0.0032 (7) |
C23 | 0.0458 (11) | 0.0415 (11) | 0.0366 (10) | 0.0126 (9) | 0.0131 (8) | 0.0037 (8) |
C23' | 0.0503 (12) | 0.0454 (12) | 0.0413 (11) | 0.0117 (9) | 0.0166 (9) | 0.0032 (9) |
C23" | 0.0702 (18) | 0.083 (2) | 0.087 (2) | 0.0188 (16) | 0.0384 (17) | 0.0426 (19) |
O23" | 0.0471 (9) | 0.0544 (11) | 0.0709 (12) | 0.0083 (8) | 0.0049 (8) | 0.0077 (9) |
C24 | 0.0472 (11) | 0.0407 (11) | 0.0431 (11) | 0.0146 (9) | 0.0109 (9) | 0.0022 (9) |
C25 | 0.0434 (10) | 0.0441 (11) | 0.0419 (11) | 0.0131 (9) | 0.0152 (8) | 0.0025 (9) |
C26 | 0.0511 (12) | 0.0451 (12) | 0.0506 (13) | 0.0161 (10) | 0.0119 (10) | 0.0016 (10) |
O26' | 0.0618 (11) | 0.0567 (11) | 0.0592 (11) | 0.0249 (9) | 0.0155 (9) | −0.0085 (9) |
C27 | 0.099 (2) | 0.085 (2) | 0.0516 (15) | 0.0499 (19) | 0.0346 (15) | 0.0236 (14) |
C27' | 0.0698 (16) | 0.0541 (15) | 0.0589 (15) | 0.0259 (12) | 0.0291 (13) | 0.0110 (12) |
C28' | 0.108 (3) | 0.073 (2) | 0.078 (2) | 0.039 (2) | 0.036 (2) | −0.0064 (18) |
O29' | 0.0934 (18) | 0.0785 (17) | 0.106 (2) | 0.0506 (15) | 0.0078 (15) | −0.0001 (15) |
C1—C2 | 1.527 (4) | C16—O22' | 1.443 (3) |
C1—C10 | 1.549 (3) | C16—C17 | 1.552 (3) |
C1—H1A | 0.9700 | C16—H16A | 0.9800 |
C1—H1B | 0.9700 | C17—C20 | 1.563 (3) |
C2—C3 | 1.512 (3) | C17—H17A | 0.9800 |
C2—H2A | 0.9700 | C18—H18A | 0.9600 |
C2—H2B | 0.9700 | C18—H18B | 0.9600 |
C3—O3' | 1.469 (3) | C18—H18C | 0.9600 |
C3—C4 | 1.523 (3) | C19—H19A | 0.9600 |
C3—H3A | 0.9800 | C19—H19B | 0.9600 |
O3'—C4' | 1.339 (4) | C19—H19C | 0.9600 |
C4—C5 | 1.539 (4) | C20—C22 | 1.532 (3) |
C4—H4A | 0.9700 | C20—C21 | 1.541 (3) |
C4—H4B | 0.9700 | C20—C21' | 1.548 (3) |
C4'—O6' | 1.204 (4) | C21—H21A | 0.9600 |
C4'—C5' | 1.485 (5) | C21—H21B | 0.9600 |
C5—C6 | 1.545 (3) | C21—H21C | 0.9600 |
C5—C10 | 1.558 (3) | C21'—O21' | 1.209 (4) |
C5—H5A | 0.9800 | C21'—C22' | 1.506 (4) |
C5'—H5B | 0.9600 | C22—C23 | 1.340 (3) |
C5'—H5C | 0.9600 | C22—O22' | 1.360 (3) |
C5'—H5D | 0.9600 | C22'—H22A | 0.9600 |
C6—C7 | 1.528 (3) | C22'—H22B | 0.9600 |
C6—H6A | 0.9700 | C22'—H22C | 0.9600 |
C6—H6B | 0.9700 | C23—C23' | 1.482 (3) |
C7—C8 | 1.532 (3) | C23—C24 | 1.520 (3) |
C7—H7A | 0.9700 | C23'—O23" | 1.218 (3) |
C7—H7B | 0.9700 | C23'—C23" | 1.508 (4) |
C8—C14 | 1.527 (3) | C23"—H23A | 0.9600 |
C8—C9 | 1.543 (2) | C23"—H23B | 0.9600 |
C8—H8A | 0.9800 | C23"—H23C | 0.9600 |
C9—C11 | 1.542 (3) | C24—C25 | 1.546 (3) |
C9—C10 | 1.557 (3) | C24—H24A | 0.9700 |
C9—H9A | 0.9800 | C24—H24B | 0.9700 |
C10—C19 | 1.536 (3) | C25—C27 | 1.509 (4) |
C11—C12 | 1.537 (3) | C25—C26 | 1.512 (3) |
C11—H11A | 0.9700 | C25—H25A | 0.9800 |
C11—H11B | 0.9700 | C26—O26' | 1.453 (3) |
C12—C13 | 1.534 (2) | C26—H26A | 0.9700 |
C12—H12A | 0.9700 | C26—H26B | 0.9700 |
C12—H12B | 0.9700 | O26'—C27' | 1.327 (3) |
C13—C18 | 1.543 (3) | C27—H27A | 0.9600 |
C13—C14 | 1.551 (3) | C27—H27B | 0.9600 |
C13—C17 | 1.558 (3) | C27—H27C | 0.9600 |
C14—C15 | 1.542 (3) | C27'—O29' | 1.199 (4) |
C14—H14A | 0.9800 | C27'—C28' | 1.494 (5) |
C15—C16 | 1.533 (3) | C28'—H28A | 0.9600 |
C15—H15A | 0.9700 | C28'—H28B | 0.9600 |
C15—H15B | 0.9700 | C28'—H28C | 0.9600 |
C2—C1—C10 | 114.33 (17) | C14—C15—H15B | 111.3 |
C2—C1—H1A | 108.7 | H15A—C15—H15B | 109.2 |
C10—C1—H1A | 108.7 | O22'—C16—C15 | 111.8 (2) |
C2—C1—H1B | 108.7 | O22'—C16—C17 | 105.01 (17) |
C10—C1—H1B | 108.7 | C15—C16—C17 | 107.73 (16) |
H1A—C1—H1B | 107.6 | O22'—C16—H16A | 110.7 |
C3—C2—C1 | 111.57 (18) | C15—C16—H16A | 110.7 |
C3—C2—H2A | 109.3 | C17—C16—H16A | 110.7 |
C1—C2—H2A | 109.3 | C16—C17—C13 | 104.05 (16) |
C3—C2—H2B | 109.3 | C16—C17—C20 | 103.19 (16) |
C1—C2—H2B | 109.3 | C13—C17—C20 | 123.39 (18) |
H2A—C2—H2B | 108.0 | C16—C17—H17A | 108.4 |
O3'—C3—C2 | 105.50 (18) | C13—C17—H17A | 108.4 |
O3'—C3—C4 | 110.91 (19) | C20—C17—H17A | 108.4 |
C2—C3—C4 | 111.77 (19) | C13—C18—H18A | 109.5 |
O3'—C3—H3A | 109.5 | C13—C18—H18B | 109.5 |
C2—C3—H3A | 109.5 | H18A—C18—H18B | 109.5 |
C4—C3—H3A | 109.5 | C13—C18—H18C | 109.5 |
C4'—O3'—C3 | 117.9 (2) | H18A—C18—H18C | 109.5 |
C3—C4—C5 | 114.73 (19) | H18B—C18—H18C | 109.5 |
C3—C4—H4A | 108.6 | C10—C19—H19A | 109.5 |
C5—C4—H4A | 108.6 | C10—C19—H19B | 109.5 |
C3—C4—H4B | 108.6 | H19A—C19—H19B | 109.5 |
C5—C4—H4B | 108.6 | C10—C19—H19C | 109.5 |
H4A—C4—H4B | 107.6 | H19A—C19—H19C | 109.5 |
O6'—C4'—O3' | 123.4 (3) | H19B—C19—H19C | 109.5 |
O6'—C4'—C5' | 125.3 (3) | C22—C20—C21 | 116.1 (2) |
O3'—C4'—C5' | 111.2 (3) | C22—C20—C21' | 107.34 (18) |
C4—C5—C6 | 109.44 (19) | C21—C20—C21' | 112.4 (2) |
C4—C5—C10 | 113.52 (17) | C22—C20—C17 | 102.43 (17) |
C6—C5—C10 | 111.34 (19) | C21—C20—C17 | 113.59 (17) |
C4—C5—H5A | 107.4 | C21'—C20—C17 | 103.8 (2) |
C6—C5—H5A | 107.4 | C20—C21—H21A | 109.5 |
C10—C5—H5A | 107.4 | C20—C21—H21B | 109.5 |
C4'—C5'—H5B | 109.5 | H21A—C21—H21B | 109.5 |
C4'—C5'—H5C | 109.5 | C20—C21—H21C | 109.5 |
H5B—C5'—H5C | 109.5 | H21A—C21—H21C | 109.5 |
C4'—C5'—H5D | 109.5 | H21B—C21—H21C | 109.5 |
H5B—C5'—H5D | 109.5 | O21'—C21'—C22' | 120.7 (3) |
H5C—C5'—H5D | 109.5 | O21'—C21'—C20 | 120.0 (3) |
C7—C6—C5 | 112.11 (18) | C22'—C21'—C20 | 119.1 (3) |
C7—C6—H6A | 109.2 | C23—C22—O22' | 118.98 (19) |
C5—C6—H6A | 109.2 | C23—C22—C20 | 130.3 (2) |
C7—C6—H6B | 109.2 | O22'—C22—C20 | 110.74 (19) |
C5—C6—H6B | 109.2 | C21'—C22'—H22A | 109.5 |
H6A—C6—H6B | 107.9 | C21'—C22'—H22B | 109.5 |
C6—C7—C8 | 112.52 (19) | H22A—C22'—H22B | 109.5 |
C6—C7—H7A | 109.1 | C21'—C22'—H22C | 109.5 |
C8—C7—H7A | 109.1 | H22A—C22'—H22C | 109.5 |
C6—C7—H7B | 109.1 | H22B—C22'—H22C | 109.5 |
C8—C7—H7B | 109.1 | C22—O22'—C16 | 111.54 (17) |
H7A—C7—H7B | 107.8 | C22—C23—C23' | 120.6 (2) |
C14—C8—C7 | 111.17 (17) | C22—C23—C24 | 121.9 (2) |
C14—C8—C9 | 107.65 (15) | C23'—C23—C24 | 117.4 (2) |
C7—C8—C9 | 111.25 (16) | O23"—C23'—C23 | 122.3 (2) |
C14—C8—H8A | 108.9 | O23"—C23'—C23" | 119.8 (3) |
C7—C8—H8A | 108.9 | C23—C23'—C23" | 117.9 (2) |
C9—C8—H8A | 108.9 | C23'—C23"—H23A | 109.5 |
C11—C9—C8 | 110.40 (16) | C23'—C23"—H23B | 109.5 |
C11—C9—C10 | 113.86 (15) | H23A—C23"—H23B | 109.5 |
C8—C9—C10 | 113.02 (15) | C23'—C23"—H23C | 109.5 |
C11—C9—H9A | 106.3 | H23A—C23"—H23C | 109.5 |
C8—C9—H9A | 106.3 | H23B—C23"—H23C | 109.5 |
C10—C9—H9A | 106.3 | C23—C24—C25 | 111.88 (18) |
C19—C10—C1 | 107.49 (18) | C23—C24—H24A | 109.2 |
C19—C10—C9 | 111.33 (19) | C25—C24—H24A | 109.2 |
C1—C10—C9 | 111.13 (16) | C23—C24—H24B | 109.2 |
C19—C10—C5 | 109.23 (18) | C25—C24—H24B | 109.2 |
C1—C10—C5 | 107.28 (18) | H24A—C24—H24B | 107.9 |
C9—C10—C5 | 110.26 (16) | C27—C25—C26 | 112.6 (2) |
C12—C11—C9 | 113.23 (17) | C27—C25—C24 | 111.4 (2) |
C12—C11—H11A | 108.9 | C26—C25—C24 | 109.09 (18) |
C9—C11—H11A | 108.9 | C27—C25—H25A | 107.9 |
C12—C11—H11B | 108.9 | C26—C25—H25A | 107.9 |
C9—C11—H11B | 108.9 | C24—C25—H25A | 107.9 |
H11A—C11—H11B | 107.7 | O26'—C26—C25 | 107.91 (18) |
C13—C12—C11 | 111.44 (16) | O26'—C26—H26A | 110.1 |
C13—C12—H12A | 109.3 | C25—C26—H26A | 110.1 |
C11—C12—H12A | 109.3 | O26'—C26—H26B | 110.1 |
C13—C12—H12B | 109.3 | C25—C26—H26B | 110.1 |
C11—C12—H12B | 109.3 | H26A—C26—H26B | 108.4 |
H12A—C12—H12B | 108.0 | C27'—O26'—C26 | 116.9 (2) |
C12—C13—C18 | 110.13 (16) | C25—C27—H27A | 109.5 |
C12—C13—C14 | 107.95 (15) | C25—C27—H27B | 109.5 |
C18—C13—C14 | 111.23 (16) | H27A—C27—H27B | 109.5 |
C12—C13—C17 | 115.08 (16) | C25—C27—H27C | 109.5 |
C18—C13—C17 | 113.14 (17) | H27A—C27—H27C | 109.5 |
C14—C13—C17 | 98.68 (15) | H27B—C27—H27C | 109.5 |
C8—C14—C15 | 120.09 (17) | O29'—C27'—O26' | 122.9 (3) |
C8—C14—C13 | 114.68 (15) | O29'—C27'—C28' | 124.2 (3) |
C15—C14—C13 | 103.69 (15) | O26'—C27'—C28' | 112.8 (3) |
C8—C14—H14A | 105.8 | C27'—C28'—H28A | 109.5 |
C15—C14—H14A | 105.8 | C27'—C28'—H28B | 109.5 |
C13—C14—H14A | 105.8 | H28A—C28'—H28B | 109.5 |
C16—C15—C14 | 102.16 (17) | C27'—C28'—H28C | 109.5 |
C16—C15—H15A | 111.3 | H28A—C28'—H28C | 109.5 |
C14—C15—H15A | 111.3 | H28B—C28'—H28C | 109.5 |
C16—C15—H15B | 111.3 | ||
C10—C1—C2—C3 | 57.7 (2) | C13—C14—C15—C16 | −39.4 (2) |
C1—C2—C3—O3' | 69.2 (2) | C14—C15—C16—O22' | 128.86 (18) |
C1—C2—C3—C4 | −51.5 (2) | C14—C15—C16—C17 | 14.0 (2) |
C2—C3—O3'—C4' | 155.7 (2) | O22'—C16—C17—C13 | −103.25 (19) |
C4—C3—O3'—C4' | −83.1 (3) | C15—C16—C17—C13 | 16.0 (2) |
O3'—C3—C4—C5 | −68.4 (3) | O22'—C16—C17—C20 | 26.6 (2) |
C2—C3—C4—C5 | 49.0 (3) | C15—C16—C17—C20 | 145.88 (19) |
C3—O3'—C4'—O6' | 4.9 (4) | C12—C13—C17—C16 | −153.37 (19) |
C3—O3'—C4'—C5' | −174.4 (2) | C18—C13—C17—C16 | 78.8 (2) |
C3—C4—C5—C6 | −175.25 (19) | C14—C13—C17—C16 | −38.8 (2) |
C3—C4—C5—C10 | −50.2 (3) | C12—C13—C17—C20 | 90.1 (2) |
C4—C5—C6—C7 | 71.3 (3) | C18—C13—C17—C20 | −37.7 (3) |
C10—C5—C6—C7 | −55.0 (3) | C14—C13—C17—C20 | −155.33 (19) |
C5—C6—C7—C8 | 54.7 (3) | C16—C17—C20—C22 | −21.8 (2) |
C6—C7—C8—C14 | −173.11 (19) | C13—C17—C20—C22 | 95.2 (2) |
C6—C7—C8—C9 | −53.1 (3) | C16—C17—C20—C21 | −147.8 (2) |
C14—C8—C9—C11 | −55.9 (2) | C13—C17—C20—C21 | −30.9 (3) |
C7—C8—C9—C11 | −177.91 (19) | C16—C17—C20—C21' | 89.9 (2) |
C14—C8—C9—C10 | 175.30 (17) | C13—C17—C20—C21' | −153.2 (2) |
C7—C8—C9—C10 | 53.3 (2) | C22—C20—C21'—O21' | 30.8 (3) |
C2—C1—C10—C19 | −173.06 (19) | C21—C20—C21'—O21' | 159.6 (3) |
C2—C1—C10—C9 | 64.9 (2) | C17—C20—C21'—O21' | −77.2 (3) |
C2—C1—C10—C5 | −55.7 (2) | C22—C20—C21'—C22' | −153.4 (3) |
C11—C9—C10—C19 | −59.3 (2) | C21—C20—C21'—C22' | −24.6 (4) |
C8—C9—C10—C19 | 67.7 (2) | C17—C20—C21'—C22' | 98.6 (3) |
C11—C9—C10—C1 | 60.5 (2) | C21—C20—C22—C23 | −45.7 (3) |
C8—C9—C10—C1 | −172.52 (17) | C21'—C20—C22—C23 | 81.0 (3) |
C11—C9—C10—C5 | 179.28 (18) | C17—C20—C22—C23 | −170.1 (2) |
C8—C9—C10—C5 | −53.7 (2) | C21—C20—C22—O22' | 134.3 (2) |
C4—C5—C10—C19 | 167.16 (18) | C21'—C20—C22—O22' | −99.0 (2) |
C6—C5—C10—C19 | −68.8 (2) | C17—C20—C22—O22' | 9.9 (2) |
C4—C5—C10—C1 | 50.9 (2) | C23—C22—O22'—C16 | −172.42 (19) |
C6—C5—C10—C1 | 174.98 (18) | C20—C22—O22'—C16 | 7.5 (2) |
C4—C5—C10—C9 | −70.2 (2) | C15—C16—O22'—C22 | −138.47 (18) |
C6—C5—C10—C9 | 53.8 (2) | C17—C16—O22'—C22 | −22.0 (2) |
C8—C9—C11—C12 | 56.0 (2) | O22'—C22—C23—C23' | 176.8 (2) |
C10—C9—C11—C12 | −175.66 (18) | C20—C22—C23—C23' | −3.2 (3) |
C9—C11—C12—C13 | −55.0 (3) | O22'—C22—C23—C24 | 1.3 (3) |
C11—C12—C13—C18 | −68.5 (2) | C20—C22—C23—C24 | −178.6 (2) |
C11—C12—C13—C14 | 53.2 (2) | C22—C23—C23'—O23" | −33.0 (3) |
C11—C12—C13—C17 | 162.23 (19) | C24—C23—C23'—O23" | 142.7 (2) |
C7—C8—C14—C15 | −53.6 (3) | C22—C23—C23'—C23" | 146.7 (3) |
C9—C8—C14—C15 | −175.70 (18) | C24—C23—C23'—C23" | −37.7 (3) |
C7—C8—C14—C13 | −178.19 (17) | C22—C23—C24—C25 | 116.1 (2) |
C9—C8—C14—C13 | 59.7 (2) | C23'—C23—C24—C25 | −59.4 (3) |
C12—C13—C14—C8 | −58.3 (2) | C23—C24—C25—C27 | −60.6 (3) |
C18—C13—C14—C8 | 62.6 (2) | C23—C24—C25—C26 | 174.5 (2) |
C17—C13—C14—C8 | −178.36 (16) | C27—C25—C26—O26' | 70.0 (3) |
C12—C13—C14—C15 | 168.81 (18) | C24—C25—C26—O26' | −165.8 (2) |
C18—C13—C14—C15 | −70.3 (2) | C25—C26—O26'—C27' | 177.3 (2) |
C17—C13—C14—C15 | 48.8 (2) | C26—O26'—C27'—O29' | 1.2 (5) |
C8—C14—C15—C16 | −169.01 (19) | C26—O26'—C27'—C28' | −175.3 (3) |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register