Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801015951/cf6107sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801015951/cf6107Isup2.hkl |
CCDC reference: 175992
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.006 Å
- R factor = 0.043
- wR factor = 0.108
- Data-to-parameter ratio = 10.6
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_320 Alert C Check Hybridisation of P1_1 in main residue ? PLAT_320 Alert C Check Hybridisation of P1_2 in main residue ? PLAT_320 Alert C Check Hybridisation of P1_3 in main residue ? PLAT_320 Alert C Check Hybridisation of P1_4 in main residue ? General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 13809 Count of symmetry unique reflns 10753 Completeness (_total/calc) 128.42% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3056 Fraction of Friedel pairs measured 0.284 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
4 Alert Level C = Please check
The title compound was prepared using the method of Chang et al. (1977). It is liquid at room temperature, melting just above 273 K. The crystal was obtained by slow cooling in a freezer and transferred to the diffractometer with the aid of a microscope equipped with a cold stage.
Despite the suspicious cell dimensions (a approximately equal to b, α approximately equal to β), many strenuous efforts to locate extra symmetry all failed conspicuously. There is a pseudo-C-centred monoclinic cell, but Rint for this setting is ca 0.26. The refinement shows no anomalies: with anisotropic displacement parameters for all non-H atoms, all H atoms placed geometrically, and no constraints on other atoms, there are no unusual bond distances, displacement parameters or correlation coefficients. Furthermore, and perhaps most significantly, the orientation of the cyclohexyl groups in one of the four independent molecules in the asymmetric unit (with atom labels ending in _4) is noticeably different from that observed for the other three molecules. From this we conclude that the spacegroup really is P1, as described.
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick 1997); program(s) used to refine structure: SHELXL97 (Sheldrick 1997); molecular graphics: XP (Sheldrick, 1993); software used to prepare material for publication: SHELXL97.
C30H55O5P | Z = 4 |
Mr = 526.71 | F(000) = 1160 |
Triclinic, P1 | Dx = 1.143 Mg m−3 |
a = 10.0853 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.0892 (2) Å | Cell parameters from 37465 reflections |
c = 30.1129 (7) Å | θ = 1.0–25.0° |
α = 88.403 (2)° | µ = 0.12 mm−1 |
β = 88.589 (9)° | T = 180 K |
γ = 90.021 (1)° | Block, colourless |
V = 3061.95 (11) Å3 | 0.37 × 0.32 × 0.32 mm |
Nonius KappaCCD diffractometer | 12562 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.042 |
Graphite monochromator | θmax = 25.0°, θmin = 3.6° |
Thin–slice ω and ϕ scans | h = −11→9 |
22250 measured reflections | k = −11→8 |
13809 independent reflections | l = −35→33 |
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)] = 0.044 | H-atom parameters constrained |
wR(F2) = 0.108 | w = 1/[σ2(Fo2) + (0.0381P)2 + 1.8978P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
13809 reflections | Δρmax = 0.21 e Å−3 |
1297 parameters | Δρmin = −0.28 e Å−3 |
3 restraints | Absolute structure: Flack (1983), 3513 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (7) |
C30H55O5P | γ = 90.021 (1)° |
Mr = 526.71 | V = 3061.95 (11) Å3 |
Triclinic, P1 | Z = 4 |
a = 10.0853 (2) Å | Mo Kα radiation |
b = 10.0892 (2) Å | µ = 0.12 mm−1 |
c = 30.1129 (7) Å | T = 180 K |
α = 88.403 (2)° | 0.37 × 0.32 × 0.32 mm |
β = 88.589 (9)° |
Nonius KappaCCD diffractometer | 12562 reflections with I > 2σ(I) |
22250 measured reflections | Rint = 0.042 |
13809 independent reflections |
R[F2 > 2σ(F2)] = 0.044 | H-atom parameters constrained |
wR(F2) = 0.108 | Δρmax = 0.21 e Å−3 |
S = 1.06 | Δρmin = −0.28 e Å−3 |
13809 reflections | Absolute structure: Flack (1983), 3513 Friedel pairs |
1297 parameters | Absolute structure parameter: −0.01 (7) |
3 restraints |
Experimental. Crystals are VERY prone to split: many crystals from several different samples were examined before a suitable crystal was obtained. |
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 | ||
P1_1 | 0.66801 (9) | −0.06476 (9) | 0.78644 (3) | 0.0234 (2) | |
O1_1 | 0.5051 (2) | −0.0463 (2) | 0.78810 (8) | 0.0251 (6) | |
O2_1 | 0.8317 (2) | −0.0928 (2) | 0.78532 (8) | 0.0244 (6) | |
O3_1 | 0.6643 (2) | −0.0421 (2) | 0.73331 (8) | 0.0275 (6) | |
O4_1 | 0.6842 (2) | 0.0664 (2) | 0.81462 (8) | 0.0274 (6) | |
O5_1 | 0.6491 (2) | −0.2066 (2) | 0.81147 (9) | 0.0276 (6) | |
C1_1 | 0.4377 (4) | 0.0694 (3) | 0.77073 (12) | 0.0265 (8) | |
H1_1 | 0.5048 | 0.1366 | 0.7600 | 0.032* | |
C2_1 | 0.3547 (4) | 0.0284 (4) | 0.73217 (14) | 0.0355 (10) | |
H2A_1 | 0.2976 | −0.0475 | 0.7418 | 0.043* | |
H2B_1 | 0.4140 | −0.0010 | 0.7077 | 0.043* | |
C3_1 | 0.2680 (5) | 0.1414 (5) | 0.71522 (15) | 0.0472 (12) | |
H3A_1 | 0.3251 | 0.2129 | 0.7021 | 0.057* | |
H3B_1 | 0.2107 | 0.1089 | 0.6916 | 0.057* | |
C4_1 | 0.1820 (4) | 0.1968 (4) | 0.75243 (16) | 0.0456 (11) | |
H4A_1 | 0.1183 | 0.1281 | 0.7635 | 0.055* | |
H4B_1 | 0.1308 | 0.2734 | 0.7409 | 0.055* | |
C5_1 | 0.2674 (4) | 0.2402 (4) | 0.79043 (14) | 0.0378 (10) | |
H5A_1 | 0.3248 | 0.3150 | 0.7800 | 0.045* | |
H5B_1 | 0.2095 | 0.2717 | 0.8150 | 0.045* | |
C6_1 | 0.3536 (4) | 0.1269 (4) | 0.80760 (13) | 0.0342 (9) | |
H6A_1 | 0.4120 | 0.1599 | 0.8309 | 0.041* | |
H6B_1 | 0.2962 | 0.0565 | 0.8213 | 0.041* | |
C7_1 | 0.8975 (4) | −0.2194 (3) | 0.78534 (12) | 0.0259 (8) | |
H7_1 | 0.8694 | −0.2710 | 0.8128 | 0.031* | |
C8_1 | 1.0441 (4) | −0.1904 (4) | 0.78742 (14) | 0.0333 (9) | |
H8A_1 | 1.0615 | −0.1393 | 0.8143 | 0.040* | |
H8B_1 | 1.0723 | −0.1357 | 0.7611 | 0.040* | |
C9_1 | 1.1243 (4) | −0.3187 (4) | 0.78882 (14) | 0.0395 (10) | |
H9A_1 | 1.2200 | −0.2971 | 0.7885 | 0.047* | |
H9B_1 | 1.1028 | −0.3688 | 0.8168 | 0.047* | |
C10_1 | 1.0950 (4) | −0.4041 (4) | 0.74975 (15) | 0.0459 (12) | |
H10A_1 | 1.1428 | −0.4894 | 0.7529 | 0.055* | |
H10B_1 | 1.1271 | −0.3589 | 0.7219 | 0.055* | |
C11_1 | 0.9469 (4) | −0.4305 (4) | 0.74702 (16) | 0.0440 (11) | |
H11A_1 | 0.9296 | −0.4813 | 0.7201 | 0.053* | |
H11B_1 | 0.9168 | −0.4848 | 0.7733 | 0.053* | |
C12_1 | 0.8692 (4) | −0.3014 (4) | 0.74530 (14) | 0.0333 (9) | |
H12A_1 | 0.8940 | −0.2503 | 0.7178 | 0.040* | |
H12B_1 | 0.7731 | −0.3212 | 0.7446 | 0.040* | |
C13_1 | 0.7684 (4) | 0.0083 (4) | 0.70340 (12) | 0.0282 (9) | |
H13_1 | 0.8549 | −0.0314 | 0.7124 | 0.034* | |
C14_1 | 0.7779 (5) | 0.1572 (4) | 0.70549 (14) | 0.0405 (11) | |
H14A_1 | 0.8068 | 0.1817 | 0.7354 | 0.049* | |
H14B_1 | 0.6892 | 0.1965 | 0.7008 | 0.049* | |
C15_1 | 0.8759 (5) | 0.2135 (4) | 0.67034 (14) | 0.0417 (11) | |
H15A_1 | 0.8748 | 0.3115 | 0.6711 | 0.050* | |
H15B_1 | 0.9665 | 0.1833 | 0.6775 | 0.050* | |
C16_1 | 0.8437 (4) | 0.1714 (4) | 0.62431 (13) | 0.0408 (11) | |
H16A_1 | 0.9131 | 0.2044 | 0.6029 | 0.049* | |
H16B_1 | 0.7579 | 0.2105 | 0.6155 | 0.049* | |
C17_1 | 0.8357 (5) | 0.0216 (5) | 0.62278 (14) | 0.0497 (12) | |
H17A_1 | 0.9247 | −0.0166 | 0.6278 | 0.060* | |
H17B_1 | 0.8077 | −0.0041 | 0.5929 | 0.060* | |
C18_1 | 0.7378 (5) | −0.0352 (4) | 0.65784 (14) | 0.0429 (11) | |
H18A_1 | 0.6470 | −0.0063 | 0.6504 | 0.051* | |
H18B_1 | 0.7403 | −0.1332 | 0.6573 | 0.051* | |
C19_1 | 0.5302 (4) | −0.2685 (3) | 0.82986 (12) | 0.0247 (8) | |
H19_1 | 0.4572 | −0.2578 | 0.8082 | 0.030* | |
C20_1 | 0.5609 (4) | −0.4149 (3) | 0.83658 (13) | 0.0311 (9) | |
H20A_1 | 0.6342 | −0.4263 | 0.8576 | 0.037* | |
H20B_1 | 0.5890 | −0.4530 | 0.8079 | 0.037* | |
C21_1 | 0.4372 (4) | −0.4868 (4) | 0.85499 (14) | 0.0363 (10) | |
H21A_1 | 0.3671 | −0.4823 | 0.8326 | 0.044* | |
H21B_1 | 0.4585 | −0.5814 | 0.8608 | 0.044* | |
C22_1 | 0.3860 (5) | −0.4263 (4) | 0.89760 (14) | 0.0400 (10) | |
H22A_1 | 0.3012 | −0.4696 | 0.9069 | 0.048* | |
H22B_1 | 0.4504 | −0.4436 | 0.9213 | 0.048* | |
C23_1 | 0.3642 (4) | −0.2785 (4) | 0.89249 (13) | 0.0351 (9) | |
H23A_1 | 0.3408 | −0.2420 | 0.9218 | 0.042* | |
H23B_1 | 0.2890 | −0.2615 | 0.8726 | 0.042* | |
C24_1 | 0.4878 (4) | −0.2085 (4) | 0.87334 (12) | 0.0298 (9) | |
H24A_1 | 0.4689 | −0.1130 | 0.8685 | 0.036* | |
H24B_1 | 0.5606 | −0.2170 | 0.8947 | 0.036* | |
C25_1 | 0.8056 (4) | 0.1224 (4) | 0.83106 (12) | 0.0269 (8) | |
H25_1 | 0.8786 | 0.1142 | 0.8082 | 0.032* | |
C26_1 | 0.7782 (4) | 0.2675 (4) | 0.83901 (13) | 0.0303 (9) | |
H26A_1 | 0.7040 | 0.2758 | 0.8609 | 0.036* | |
H26B_1 | 0.7524 | 0.3125 | 0.8109 | 0.036* | |
C27_1 | 0.9030 (4) | 0.3334 (4) | 0.85659 (14) | 0.0367 (10) | |
H27A_1 | 0.9746 | 0.3319 | 0.8335 | 0.044* | |
H27B_1 | 0.8835 | 0.4271 | 0.8631 | 0.044* | |
C28_1 | 0.9494 (5) | 0.2622 (4) | 0.89849 (15) | 0.0435 (11) | |
H28A_1 | 0.8826 | 0.2741 | 0.9227 | 0.052* | |
H28B_1 | 1.0336 | 0.3024 | 0.9077 | 0.052* | |
C29_1 | 0.9704 (4) | 0.1151 (4) | 0.89163 (15) | 0.0414 (10) | |
H29A_1 | 0.9939 | 0.0711 | 0.9202 | 0.050* | |
H29B_1 | 1.0449 | 0.1025 | 0.8701 | 0.050* | |
C30_1 | 0.8448 (4) | 0.0514 (4) | 0.87416 (13) | 0.0332 (9) | |
H30A_1 | 0.8612 | −0.0436 | 0.8687 | 0.040* | |
H30B_1 | 0.7718 | 0.0577 | 0.8966 | 0.040* | |
P1_2 | 0.62711 (9) | 0.45500 (9) | 0.54386 (3) | 0.0239 (2) | |
O1_2 | 0.7896 (2) | 0.4771 (2) | 0.54091 (8) | 0.0257 (6) | |
O2_2 | 0.4643 (2) | 0.4245 (2) | 0.54571 (8) | 0.0269 (6) | |
O3_2 | 0.6331 (2) | 0.4715 (2) | 0.59667 (8) | 0.0295 (6) | |
O4_2 | 0.6069 (2) | 0.5901 (2) | 0.51544 (8) | 0.0281 (6) | |
O5_2 | 0.6472 (2) | 0.3162 (2) | 0.51989 (8) | 0.0282 (6) | |
C1_2 | 0.8578 (4) | 0.5892 (3) | 0.55785 (12) | 0.0263 (8) | |
H1_2 | 0.7912 | 0.6552 | 0.5685 | 0.032* | |
C2_2 | 0.9421 (4) | 0.5441 (4) | 0.59637 (14) | 0.0335 (9) | |
H2A_2 | 0.9986 | 0.4692 | 0.5870 | 0.040* | |
H2B_2 | 0.8835 | 0.5120 | 0.6212 | 0.040* | |
C3_2 | 1.0296 (5) | 0.6542 (4) | 0.61247 (15) | 0.0465 (11) | |
H3A_2 | 0.9734 | 0.7242 | 0.6255 | 0.056* | |
H3B_2 | 1.0876 | 0.6184 | 0.6360 | 0.056* | |
C4_2 | 1.1144 (4) | 0.7139 (4) | 0.57495 (16) | 0.0446 (11) | |
H4A_2 | 1.1769 | 0.6462 | 0.5637 | 0.054* | |
H4B_2 | 1.1669 | 0.7883 | 0.5861 | 0.054* | |
C5_2 | 1.0281 (4) | 0.7639 (4) | 0.53721 (15) | 0.0408 (10) | |
H5A_2 | 1.0852 | 0.7990 | 0.5124 | 0.049* | |
H5B_2 | 0.9710 | 0.8370 | 0.5477 | 0.049* | |
C6_2 | 0.9416 (4) | 0.6519 (4) | 0.52083 (13) | 0.0347 (9) | |
H6A_2 | 0.8830 | 0.6874 | 0.4974 | 0.042* | |
H6B_2 | 0.9990 | 0.5834 | 0.5075 | 0.042* | |
C7_2 | 0.3972 (4) | 0.2993 (3) | 0.54413 (13) | 0.0269 (8) | |
H7_2 | 0.4263 | 0.2538 | 0.5165 | 0.032* | |
C8_2 | 0.2512 (4) | 0.3307 (4) | 0.54147 (14) | 0.0356 (10) | |
H8A_2 | 0.2357 | 0.3881 | 0.5149 | 0.043* | |
H8B_2 | 0.2223 | 0.3796 | 0.5681 | 0.043* | |
C9_2 | 0.1691 (4) | 0.2029 (5) | 0.53870 (15) | 0.0455 (11) | |
H9A_2 | 0.0736 | 0.2252 | 0.5380 | 0.055* | |
H9B_2 | 0.1931 | 0.1572 | 0.5110 | 0.055* | |
C10_2 | 0.1950 (4) | 0.1121 (4) | 0.57825 (16) | 0.0473 (12) | |
H10A_2 | 0.1444 | 0.0288 | 0.5755 | 0.057* | |
H10B_2 | 0.1640 | 0.1551 | 0.6058 | 0.057* | |
C11_2 | 0.3437 (5) | 0.0801 (4) | 0.58140 (17) | 0.0464 (11) | |
H11A_2 | 0.3589 | 0.0232 | 0.6081 | 0.056* | |
H11B_2 | 0.3736 | 0.0310 | 0.5550 | 0.056* | |
C12_2 | 0.4232 (4) | 0.2083 (4) | 0.58411 (14) | 0.0341 (9) | |
H12A_2 | 0.3979 | 0.2539 | 0.6117 | 0.041* | |
H12B_2 | 0.5190 | 0.1873 | 0.5851 | 0.041* | |
C13_2 | 0.5284 (4) | 0.5148 (4) | 0.62727 (12) | 0.0291 (9) | |
H13_2 | 0.4436 | 0.4695 | 0.6202 | 0.035* | |
C14_2 | 0.5090 (5) | 0.6630 (4) | 0.62323 (14) | 0.0440 (11) | |
H14A_2 | 0.4753 | 0.6865 | 0.5934 | 0.053* | |
H14B_2 | 0.5953 | 0.7081 | 0.6264 | 0.053* | |
C15_2 | 0.4118 (5) | 0.7102 (5) | 0.65865 (15) | 0.0499 (12) | |
H15A_2 | 0.4062 | 0.8082 | 0.6566 | 0.060* | |
H15B_2 | 0.3227 | 0.6743 | 0.6528 | 0.060* | |
C16_2 | 0.4503 (5) | 0.6686 (4) | 0.70472 (14) | 0.0429 (11) | |
H16A_2 | 0.3806 | 0.6959 | 0.7263 | 0.051* | |
H16B_2 | 0.5341 | 0.7130 | 0.7122 | 0.051* | |
C17_2 | 0.4680 (6) | 0.5206 (5) | 0.70785 (15) | 0.0608 (15) | |
H17A_2 | 0.3816 | 0.4768 | 0.7035 | 0.073* | |
H17B_2 | 0.4985 | 0.4950 | 0.7379 | 0.073* | |
C18_2 | 0.5683 (5) | 0.4727 (5) | 0.67313 (14) | 0.0561 (14) | |
H18A_2 | 0.6569 | 0.5095 | 0.6791 | 0.067* | |
H18B_2 | 0.5744 | 0.3747 | 0.6752 | 0.067* | |
C19_2 | 0.7661 (4) | 0.2589 (3) | 0.50051 (12) | 0.0260 (8) | |
H19_2 | 0.8416 | 0.2705 | 0.5210 | 0.031* | |
C20_2 | 0.7381 (4) | 0.1122 (4) | 0.49606 (13) | 0.0297 (9) | |
H20A_2 | 0.6595 | 0.1004 | 0.4775 | 0.036* | |
H20B_2 | 0.7185 | 0.0713 | 0.5258 | 0.036* | |
C21_2 | 0.8575 (4) | 0.0448 (4) | 0.47488 (13) | 0.0357 (10) | |
H21A_2 | 0.8371 | −0.0502 | 0.4712 | 0.043* | |
H21B_2 | 0.9336 | 0.0505 | 0.4949 | 0.043* | |
C22_2 | 0.8956 (5) | 0.1080 (4) | 0.42975 (14) | 0.0411 (11) | |
H22A_2 | 0.8240 | 0.0928 | 0.4086 | 0.049* | |
H22B_2 | 0.9775 | 0.0659 | 0.4181 | 0.049* | |
C23_2 | 0.9186 (4) | 0.2571 (4) | 0.43374 (13) | 0.0368 (10) | |
H23A_2 | 0.9983 | 0.2717 | 0.4515 | 0.044* | |
H23B_2 | 0.9352 | 0.2974 | 0.4038 | 0.044* | |
C24_2 | 0.8002 (4) | 0.3247 (4) | 0.45561 (12) | 0.0291 (9) | |
H24A_2 | 0.7228 | 0.3197 | 0.4361 | 0.035* | |
H24B_2 | 0.8209 | 0.4195 | 0.4596 | 0.035* | |
C25_2 | 0.4856 (4) | 0.6449 (3) | 0.49835 (12) | 0.0262 (8) | |
H25_2 | 0.4111 | 0.6283 | 0.5204 | 0.031* | |
C26_2 | 0.5091 (4) | 0.7937 (4) | 0.49231 (13) | 0.0329 (9) | |
H26A_2 | 0.5874 | 0.8099 | 0.4724 | 0.040* | |
H26B_2 | 0.5271 | 0.8324 | 0.5214 | 0.040* | |
C27_2 | 0.3867 (4) | 0.8598 (4) | 0.47225 (14) | 0.0389 (10) | |
H27A_2 | 0.3106 | 0.8500 | 0.4935 | 0.047* | |
H27B_2 | 0.4041 | 0.9557 | 0.4673 | 0.047* | |
C28_2 | 0.3513 (5) | 0.7993 (4) | 0.42859 (16) | 0.0504 (12) | |
H28A_2 | 0.4233 | 0.8173 | 0.4063 | 0.060* | |
H28B_2 | 0.2691 | 0.8406 | 0.4175 | 0.060* | |
C29_2 | 0.3309 (5) | 0.6490 (4) | 0.43440 (16) | 0.0453 (11) | |
H29A_2 | 0.2523 | 0.6311 | 0.4540 | 0.054* | |
H29B_2 | 0.3142 | 0.6106 | 0.4052 | 0.054* | |
C30_2 | 0.4532 (4) | 0.5837 (4) | 0.45458 (13) | 0.0326 (9) | |
H30A_2 | 0.4366 | 0.4876 | 0.4594 | 0.039* | |
H30B_2 | 0.5298 | 0.5945 | 0.4336 | 0.039* | |
P1_3 | 1.12986 (9) | 0.45739 (9) | 0.28611 (3) | 0.0241 (2) | |
O1_3 | 1.1097 (2) | 0.2949 (2) | 0.28792 (8) | 0.0271 (6) | |
O2_3 | 1.1587 (2) | 0.6208 (2) | 0.28475 (8) | 0.0257 (6) | |
O3_3 | 1.1155 (3) | 0.4539 (2) | 0.23313 (8) | 0.0274 (6) | |
O4_3 | 0.9940 (2) | 0.4741 (2) | 0.31442 (8) | 0.0274 (6) | |
O5_3 | 1.2676 (2) | 0.4393 (2) | 0.31096 (9) | 0.0290 (6) | |
C1_3 | 0.9982 (4) | 0.2272 (3) | 0.27011 (12) | 0.0256 (8) | |
H1_3 | 0.9325 | 0.2940 | 0.2592 | 0.031* | |
C2_3 | 1.0452 (4) | 0.1444 (4) | 0.23187 (13) | 0.0334 (9) | |
H2A_3 | 1.1189 | 0.0867 | 0.2417 | 0.040* | |
H2B_3 | 1.0793 | 0.2034 | 0.2074 | 0.040* | |
C3_3 | 0.9337 (5) | 0.0584 (5) | 0.21476 (15) | 0.0459 (11) | |
H3A_3 | 0.8646 | 0.1160 | 0.2017 | 0.055* | |
H3B_3 | 0.9695 | 0.0012 | 0.1911 | 0.055* | |
C4_3 | 0.8719 (5) | −0.0283 (4) | 0.25212 (16) | 0.0445 (11) | |
H4A_3 | 0.7967 | −0.0791 | 0.2406 | 0.053* | |
H4B_3 | 0.9385 | −0.0922 | 0.2633 | 0.053* | |
C5_3 | 0.8233 (4) | 0.0573 (4) | 0.28965 (14) | 0.0394 (10) | |
H5A_3 | 0.7867 | −0.0002 | 0.3142 | 0.047* | |
H5B_3 | 0.7511 | 0.1155 | 0.2790 | 0.047* | |
C6_3 | 0.9344 (4) | 0.1420 (4) | 0.30699 (13) | 0.0311 (9) | |
H6A_3 | 0.8984 | 0.1998 | 0.3304 | 0.037* | |
H6B_3 | 1.0025 | 0.0838 | 0.3204 | 0.037* | |
C7_3 | 1.2844 (4) | 0.6868 (3) | 0.28534 (12) | 0.0265 (8) | |
H7_3 | 1.3318 | 0.6579 | 0.3127 | 0.032* | |
C8_3 | 1.2542 (4) | 0.8350 (3) | 0.28755 (14) | 0.0338 (9) | |
H8A_3 | 1.2042 | 0.8637 | 0.2611 | 0.041* | |
H8B_3 | 1.1984 | 0.8519 | 0.3143 | 0.041* | |
C9_3 | 1.3828 (5) | 0.9145 (4) | 0.28932 (14) | 0.0405 (10) | |
H9A_3 | 1.3618 | 1.0104 | 0.2897 | 0.049* | |
H9B_3 | 1.4292 | 0.8907 | 0.3170 | 0.049* | |
C10_3 | 1.4722 (4) | 0.8873 (4) | 0.24981 (15) | 0.0431 (11) | |
H10A_3 | 1.5565 | 0.9365 | 0.2525 | 0.052* | |
H10B_3 | 1.4292 | 0.9193 | 0.2223 | 0.052* | |
C11_3 | 1.5016 (4) | 0.7403 (4) | 0.24652 (16) | 0.0441 (11) | |
H11A_3 | 1.5530 | 0.7100 | 0.2725 | 0.053* | |
H11B_3 | 1.5560 | 0.7248 | 0.2193 | 0.053* | |
C12_3 | 1.3722 (4) | 0.6609 (4) | 0.24503 (13) | 0.0329 (9) | |
H12A_3 | 1.3245 | 0.6860 | 0.2177 | 0.039* | |
H12B_3 | 1.3928 | 0.5651 | 0.2441 | 0.039* | |
C13_3 | 1.0693 (4) | 0.5585 (4) | 0.20282 (12) | 0.0281 (8) | |
H13_3 | 1.1084 | 0.6451 | 0.2113 | 0.034* | |
C14_3 | 0.9200 (4) | 0.5681 (4) | 0.20509 (13) | 0.0381 (10) | |
H14A_3 | 0.8910 | 0.5970 | 0.2349 | 0.046* | |
H14B_3 | 0.8809 | 0.4798 | 0.2003 | 0.046* | |
C15_3 | 0.8713 (5) | 0.6665 (5) | 0.16996 (14) | 0.0452 (11) | |
H15A_3 | 0.7732 | 0.6676 | 0.1709 | 0.054* | |
H15B_3 | 0.9027 | 0.7564 | 0.1769 | 0.054* | |
C16_3 | 0.9190 (4) | 0.6332 (4) | 0.12393 (13) | 0.0398 (10) | |
H16A_3 | 0.8893 | 0.7023 | 0.1024 | 0.048* | |
H16B_3 | 0.8809 | 0.5473 | 0.1155 | 0.048* | |
C17_3 | 1.0694 (5) | 0.6250 (5) | 0.12253 (14) | 0.0494 (12) | |
H17A_3 | 1.1070 | 0.7134 | 0.1281 | 0.059* | |
H17B_3 | 1.1001 | 0.5986 | 0.0926 | 0.059* | |
C18_3 | 1.1191 (5) | 0.5250 (5) | 0.15713 (13) | 0.0447 (12) | |
H18A_3 | 1.0884 | 0.4351 | 0.1499 | 0.054* | |
H18B_3 | 1.2173 | 0.5248 | 0.1564 | 0.054* | |
C19_3 | 1.3258 (4) | 0.3203 (3) | 0.33041 (12) | 0.0261 (8) | |
H19_3 | 1.3190 | 0.2464 | 0.3091 | 0.031* | |
C20_3 | 1.4709 (4) | 0.3513 (4) | 0.33728 (13) | 0.0319 (9) | |
H20A_3 | 1.4784 | 0.4258 | 0.3578 | 0.038* | |
H20B_3 | 1.5139 | 0.3783 | 0.3085 | 0.038* | |
C21_3 | 1.5403 (4) | 0.2300 (4) | 0.35653 (14) | 0.0393 (10) | |
H21A_3 | 1.6339 | 0.2522 | 0.3621 | 0.047* | |
H21B_3 | 1.5395 | 0.1583 | 0.3347 | 0.047* | |
C22_3 | 1.4728 (4) | 0.1811 (4) | 0.39987 (15) | 0.0431 (11) | |
H22A_3 | 1.5147 | 0.0972 | 0.4100 | 0.052* | |
H22B_3 | 1.4856 | 0.2474 | 0.4230 | 0.052* | |
C23_3 | 1.3256 (4) | 0.1584 (4) | 0.39423 (14) | 0.0386 (10) | |
H23A_3 | 1.2836 | 0.1367 | 0.4236 | 0.046* | |
H23B_3 | 1.3130 | 0.0816 | 0.3750 | 0.046* | |
C24_3 | 1.2573 (4) | 0.2799 (4) | 0.37368 (12) | 0.0305 (9) | |
H24A_3 | 1.1631 | 0.2590 | 0.3684 | 0.037* | |
H24B_3 | 1.2600 | 0.3542 | 0.3945 | 0.037* | |
C25_3 | 0.9357 (4) | 0.5950 (4) | 0.33073 (12) | 0.0253 (8) | |
H25_3 | 0.9480 | 0.6673 | 0.3076 | 0.030* | |
C26_3 | 0.7888 (4) | 0.5688 (4) | 0.33811 (13) | 0.0306 (9) | |
H26A_3 | 0.7756 | 0.4955 | 0.3603 | 0.037* | |
H26B_3 | 0.7493 | 0.5421 | 0.3099 | 0.037* | |
C27_3 | 0.7210 (4) | 0.6933 (4) | 0.35447 (13) | 0.0346 (9) | |
H27A_3 | 0.6259 | 0.6742 | 0.3606 | 0.042* | |
H27B_3 | 0.7272 | 0.7635 | 0.3309 | 0.042* | |
C28_3 | 0.7835 (4) | 0.7433 (4) | 0.39659 (14) | 0.0390 (10) | |
H28A_3 | 0.7430 | 0.8291 | 0.4044 | 0.047* | |
H28B_3 | 0.7654 | 0.6792 | 0.4215 | 0.047* | |
C29_3 | 0.9331 (4) | 0.7609 (4) | 0.39000 (14) | 0.0366 (10) | |
H29A_3 | 0.9506 | 0.8352 | 0.3685 | 0.044* | |
H29B_3 | 0.9720 | 0.7843 | 0.4186 | 0.044* | |
C30_3 | 0.9996 (4) | 0.6363 (4) | 0.37310 (12) | 0.0297 (9) | |
H30A_3 | 1.0953 | 0.6533 | 0.3674 | 0.036* | |
H30B_3 | 0.9908 | 0.5640 | 0.3959 | 0.036* | |
P1_4 | 0.64770 (9) | 0.42034 (8) | 0.04390 (3) | 0.0238 (2) | |
O1_4 | 0.6262 (2) | 0.5826 (2) | 0.04113 (8) | 0.0259 (6) | |
O2_4 | 0.6781 (2) | 0.2573 (2) | 0.04599 (9) | 0.0283 (6) | |
O3_4 | 0.7900 (2) | 0.4404 (2) | 0.01966 (9) | 0.0281 (6) | |
O4_4 | 0.6239 (3) | 0.4254 (2) | 0.09703 (8) | 0.0290 (6) | |
O5_4 | 0.5167 (2) | 0.4004 (2) | 0.01584 (8) | 0.0272 (6) | |
C1_4 | 0.5109 (4) | 0.6487 (4) | 0.05789 (12) | 0.0268 (8) | |
H1_4 | 0.4440 | 0.5814 | 0.0688 | 0.032* | |
C2_4 | 0.4528 (4) | 0.7327 (4) | 0.02046 (13) | 0.0339 (9) | |
H2A_4 | 0.4203 | 0.6739 | −0.0027 | 0.041* | |
H2B_4 | 0.5230 | 0.7902 | 0.0068 | 0.041* | |
C3_4 | 0.3386 (4) | 0.8187 (4) | 0.03727 (15) | 0.0386 (10) | |
H3A_4 | 0.3063 | 0.8755 | 0.0125 | 0.046* | |
H3B_4 | 0.2644 | 0.7612 | 0.0481 | 0.046* | |
C4_4 | 0.3821 (4) | 0.9051 (4) | 0.07448 (15) | 0.0442 (11) | |
H4A_4 | 0.3057 | 0.9576 | 0.0854 | 0.053* | |
H4B_4 | 0.4514 | 0.9677 | 0.0631 | 0.053* | |
C5_4 | 0.4367 (5) | 0.8204 (5) | 0.11287 (15) | 0.0468 (12) | |
H5A_4 | 0.4681 | 0.8788 | 0.1363 | 0.056* | |
H5B_4 | 0.3653 | 0.7632 | 0.1259 | 0.056* | |
C6_4 | 0.5515 (4) | 0.7340 (4) | 0.09638 (13) | 0.0328 (9) | |
H6A_4 | 0.6268 | 0.7916 | 0.0866 | 0.039* | |
H6B_4 | 0.5816 | 0.6758 | 0.1212 | 0.039* | |
C7_4 | 0.8036 (4) | 0.1908 (3) | 0.04427 (13) | 0.0271 (8) | |
H7_4 | 0.8539 | 0.2213 | 0.0168 | 0.033* | |
C8_4 | 0.8867 (4) | 0.2142 (4) | 0.08411 (13) | 0.0326 (9) | |
H8A_4 | 0.8360 | 0.1878 | 0.1115 | 0.039* | |
H8B_4 | 0.9079 | 0.3097 | 0.0856 | 0.039* | |
C9_4 | 1.0155 (4) | 0.1344 (4) | 0.08149 (16) | 0.0424 (11) | |
H9A_4 | 1.0695 | 0.1656 | 0.0554 | 0.051* | |
H9B_4 | 1.0673 | 0.1485 | 0.1085 | 0.051* | |
C10_4 | 0.9856 (5) | −0.0128 (4) | 0.07766 (16) | 0.0491 (12) | |
H10A_4 | 1.0699 | −0.0622 | 0.0743 | 0.059* | |
H10B_4 | 0.9399 | −0.0458 | 0.1052 | 0.059* | |
C11_4 | 0.8992 (5) | −0.0380 (4) | 0.03828 (16) | 0.0450 (12) | |
H11A_4 | 0.8763 | −0.1333 | 0.0378 | 0.054* | |
H11B_4 | 0.9489 | −0.0147 | 0.0104 | 0.054* | |
C12_4 | 0.7716 (4) | 0.0445 (4) | 0.04089 (14) | 0.0350 (10) | |
H12A_4 | 0.7191 | 0.0306 | 0.0141 | 0.042* | |
H12B_4 | 0.7174 | 0.0148 | 0.0672 | 0.042* | |
C13_4 | 0.8489 (4) | 0.5587 (3) | −0.00105 (12) | 0.0253 (8) | |
H13_4 | 0.8341 | 0.6354 | 0.0188 | 0.030* | |
C14_4 | 0.9959 (4) | 0.5322 (4) | −0.00574 (13) | 0.0314 (9) | |
H14A_4 | 1.0107 | 0.4528 | −0.0238 | 0.038* | |
H14B_4 | 1.0329 | 0.5144 | 0.0240 | 0.038* | |
C15_4 | 1.0666 (4) | 0.6513 (4) | −0.02803 (14) | 0.0379 (10) | |
H15A_4 | 1.1621 | 0.6311 | −0.0321 | 0.045* | |
H15B_4 | 1.0582 | 0.7289 | −0.0088 | 0.045* | |
C16_4 | 1.0065 (4) | 0.6843 (5) | −0.07334 (14) | 0.0441 (11) | |
H16A_4 | 1.0496 | 0.7650 | −0.0865 | 0.053* | |
H16B_4 | 1.0240 | 0.6105 | −0.0936 | 0.053* | |
C17_4 | 0.8581 (4) | 0.7071 (4) | −0.06915 (14) | 0.0389 (10) | |
H17A_4 | 0.8215 | 0.7208 | −0.0991 | 0.047* | |
H17B_4 | 0.8410 | 0.7883 | −0.0522 | 0.047* | |
C18_4 | 0.7881 (4) | 0.5892 (4) | −0.04553 (12) | 0.0309 (9) | |
H18A_4 | 0.6928 | 0.6098 | −0.0411 | 0.037* | |
H18B_4 | 0.7954 | 0.5104 | −0.0643 | 0.037* | |
C19_4 | 0.4622 (4) | 0.2782 (3) | −0.00060 (12) | 0.0245 (8) | |
H19_4 | 0.4761 | 0.2050 | 0.0219 | 0.029* | |
C20_4 | 0.5301 (4) | 0.2424 (4) | −0.04413 (12) | 0.0320 (9) | |
H20A_4 | 0.6253 | 0.2250 | −0.0391 | 0.038* | |
H20B_4 | 0.5236 | 0.3179 | −0.0657 | 0.038* | |
C21_4 | 0.4666 (4) | 0.1200 (4) | −0.06321 (14) | 0.0388 (10) | |
H21A_4 | 0.5080 | 0.1025 | −0.0926 | 0.047* | |
H21B_4 | 0.4831 | 0.0422 | −0.0434 | 0.047* | |
C22_4 | 0.3176 (4) | 0.1381 (5) | −0.06818 (15) | 0.0443 (11) | |
H22A_4 | 0.2784 | 0.0545 | −0.0783 | 0.053* | |
H22B_4 | 0.3014 | 0.2081 | −0.0911 | 0.053* | |
C23_4 | 0.2502 (4) | 0.1764 (4) | −0.02440 (13) | 0.0364 (10) | |
H23A_4 | 0.1550 | 0.1939 | −0.0293 | 0.044* | |
H23B_4 | 0.2569 | 0.1019 | −0.0025 | 0.044* | |
C24_4 | 0.3146 (4) | 0.2994 (4) | −0.00608 (12) | 0.0278 (8) | |
H24A_4 | 0.3001 | 0.3761 | −0.0266 | 0.033* | |
H24B_4 | 0.2727 | 0.3194 | 0.0230 | 0.033* | |
C25_4 | 0.5764 (4) | 0.3212 (4) | 0.12723 (12) | 0.0263 (8) | |
H25_4 | 0.6221 | 0.2365 | 0.1197 | 0.032* | |
C26_4 | 0.4298 (4) | 0.3024 (5) | 0.12387 (14) | 0.0399 (10) | |
H26A_4 | 0.4099 | 0.2697 | 0.0941 | 0.048* | |
H26B_4 | 0.3849 | 0.3890 | 0.1272 | 0.048* | |
C27_4 | 0.3755 (5) | 0.2046 (5) | 0.15918 (15) | 0.0494 (12) | |
H27A_4 | 0.2777 | 0.2003 | 0.1571 | 0.059* | |
H27B_4 | 0.4113 | 0.1153 | 0.1533 | 0.059* | |
C28_4 | 0.4103 (4) | 0.2419 (4) | 0.20519 (14) | 0.0412 (11) | |
H28A_4 | 0.3795 | 0.1721 | 0.2268 | 0.049* | |
H28B_4 | 0.3658 | 0.3260 | 0.2128 | 0.049* | |
C29_4 | 0.5582 (5) | 0.2582 (5) | 0.20774 (15) | 0.0596 (14) | |
H29A_4 | 0.6014 | 0.1713 | 0.2032 | 0.072* | |
H29B_4 | 0.5803 | 0.2875 | 0.2378 | 0.072* | |
C30_4 | 0.6129 (5) | 0.3588 (5) | 0.17307 (14) | 0.0587 (15) | |
H30A_4 | 0.5768 | 0.4478 | 0.1793 | 0.070* | |
H30B_4 | 0.7107 | 0.3631 | 0.1749 | 0.070* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1_1 | 0.0183 (5) | 0.0247 (5) | 0.0271 (5) | 0.0011 (4) | 0.0008 (4) | 0.0009 (4) |
O1_1 | 0.0169 (14) | 0.0258 (14) | 0.0323 (14) | 0.0002 (10) | 0.0005 (11) | 0.0064 (11) |
O2_1 | 0.0162 (13) | 0.0242 (13) | 0.0327 (14) | 0.0029 (10) | 0.0012 (11) | −0.0002 (11) |
O3_1 | 0.0216 (14) | 0.0334 (15) | 0.0273 (14) | −0.0032 (11) | 0.0002 (11) | 0.0013 (11) |
O4_1 | 0.0213 (14) | 0.0283 (14) | 0.0329 (14) | 0.0045 (11) | −0.0034 (11) | −0.0032 (11) |
O5_1 | 0.0204 (14) | 0.0230 (13) | 0.0388 (15) | 0.0012 (10) | 0.0028 (11) | 0.0065 (11) |
C1_1 | 0.027 (2) | 0.0213 (19) | 0.031 (2) | 0.0064 (15) | 0.0021 (16) | 0.0011 (15) |
C2_1 | 0.034 (2) | 0.032 (2) | 0.041 (2) | 0.0075 (17) | −0.0081 (19) | −0.0070 (18) |
C3_1 | 0.047 (3) | 0.051 (3) | 0.045 (3) | 0.013 (2) | −0.019 (2) | −0.004 (2) |
C4_1 | 0.035 (3) | 0.042 (3) | 0.061 (3) | 0.014 (2) | −0.014 (2) | −0.001 (2) |
C5_1 | 0.035 (2) | 0.032 (2) | 0.047 (3) | 0.0099 (18) | −0.0011 (19) | −0.0072 (19) |
C6_1 | 0.032 (2) | 0.036 (2) | 0.034 (2) | 0.0094 (18) | 0.0009 (18) | −0.0013 (18) |
C7_1 | 0.025 (2) | 0.0219 (19) | 0.030 (2) | 0.0039 (15) | −0.0022 (16) | 0.0003 (15) |
C8_1 | 0.018 (2) | 0.042 (2) | 0.040 (2) | 0.0044 (17) | −0.0030 (17) | −0.0054 (18) |
C9_1 | 0.025 (2) | 0.053 (3) | 0.040 (2) | 0.0116 (19) | −0.0019 (18) | 0.001 (2) |
C10_1 | 0.037 (3) | 0.047 (3) | 0.053 (3) | 0.022 (2) | 0.003 (2) | −0.004 (2) |
C11_1 | 0.046 (3) | 0.031 (2) | 0.055 (3) | 0.0094 (19) | −0.001 (2) | −0.008 (2) |
C12_1 | 0.025 (2) | 0.035 (2) | 0.040 (2) | 0.0010 (17) | −0.0032 (18) | −0.0042 (18) |
C13_1 | 0.021 (2) | 0.032 (2) | 0.032 (2) | 0.0019 (16) | 0.0037 (16) | 0.0042 (16) |
C14_1 | 0.058 (3) | 0.031 (2) | 0.033 (2) | 0.002 (2) | 0.004 (2) | 0.0037 (18) |
C15_1 | 0.046 (3) | 0.034 (2) | 0.045 (3) | −0.0098 (19) | 0.002 (2) | 0.0097 (19) |
C16_1 | 0.038 (3) | 0.049 (3) | 0.033 (2) | 0.007 (2) | 0.0067 (19) | 0.016 (2) |
C17_1 | 0.061 (3) | 0.058 (3) | 0.030 (2) | 0.000 (2) | 0.011 (2) | −0.003 (2) |
C18_1 | 0.046 (3) | 0.046 (3) | 0.037 (2) | −0.008 (2) | 0.001 (2) | −0.002 (2) |
C19_1 | 0.020 (2) | 0.027 (2) | 0.0263 (19) | −0.0004 (15) | −0.0005 (15) | 0.0005 (15) |
C20_1 | 0.034 (2) | 0.026 (2) | 0.034 (2) | 0.0031 (17) | 0.0001 (18) | 0.0021 (16) |
C21_1 | 0.038 (3) | 0.026 (2) | 0.044 (2) | −0.0034 (17) | −0.0001 (19) | 0.0029 (18) |
C22_1 | 0.044 (3) | 0.034 (2) | 0.041 (2) | −0.0053 (19) | 0.007 (2) | 0.0114 (19) |
C23_1 | 0.033 (2) | 0.043 (2) | 0.030 (2) | −0.0005 (18) | 0.0053 (18) | 0.0037 (18) |
C24_1 | 0.034 (2) | 0.029 (2) | 0.026 (2) | −0.0003 (17) | −0.0004 (17) | 0.0010 (16) |
C25_1 | 0.026 (2) | 0.027 (2) | 0.027 (2) | 0.0033 (16) | −0.0020 (16) | −0.0012 (16) |
C26_1 | 0.030 (2) | 0.027 (2) | 0.034 (2) | 0.0081 (16) | −0.0029 (17) | −0.0016 (16) |
C27_1 | 0.039 (3) | 0.027 (2) | 0.045 (2) | −0.0003 (18) | −0.0037 (19) | −0.0078 (18) |
C28_1 | 0.045 (3) | 0.044 (3) | 0.043 (3) | −0.001 (2) | −0.014 (2) | −0.010 (2) |
C29_1 | 0.043 (3) | 0.041 (3) | 0.041 (2) | 0.006 (2) | −0.017 (2) | −0.0028 (19) |
C30_1 | 0.035 (2) | 0.033 (2) | 0.031 (2) | 0.0035 (17) | −0.0040 (18) | 0.0000 (17) |
P1_2 | 0.0197 (5) | 0.0234 (5) | 0.0285 (5) | 0.0008 (4) | 0.0008 (4) | −0.0006 (4) |
O1_2 | 0.0184 (14) | 0.0274 (14) | 0.0317 (14) | 0.0006 (10) | −0.0027 (11) | −0.0077 (11) |
O2_2 | 0.0187 (14) | 0.0212 (13) | 0.0404 (15) | −0.0032 (10) | 0.0009 (11) | 0.0029 (11) |
O3_2 | 0.0209 (14) | 0.0366 (15) | 0.0309 (15) | 0.0044 (11) | 0.0028 (11) | −0.0006 (12) |
O4_2 | 0.0230 (14) | 0.0261 (14) | 0.0350 (15) | −0.0043 (11) | −0.0017 (11) | 0.0050 (11) |
O5_2 | 0.0211 (14) | 0.0261 (14) | 0.0375 (15) | −0.0016 (10) | 0.0021 (11) | −0.0063 (11) |
C1_2 | 0.024 (2) | 0.0217 (19) | 0.034 (2) | −0.0006 (15) | −0.0004 (16) | −0.0051 (15) |
C2_2 | 0.030 (2) | 0.031 (2) | 0.040 (2) | −0.0071 (17) | −0.0076 (18) | 0.0041 (17) |
C3_2 | 0.050 (3) | 0.045 (3) | 0.046 (3) | −0.006 (2) | −0.019 (2) | −0.001 (2) |
C4_2 | 0.030 (2) | 0.036 (2) | 0.069 (3) | −0.0121 (18) | −0.011 (2) | 0.000 (2) |
C5_2 | 0.036 (3) | 0.038 (2) | 0.047 (3) | −0.0118 (19) | 0.002 (2) | 0.005 (2) |
C6_2 | 0.029 (2) | 0.040 (2) | 0.035 (2) | −0.0045 (18) | −0.0001 (18) | −0.0006 (18) |
C7_2 | 0.023 (2) | 0.024 (2) | 0.034 (2) | −0.0033 (15) | −0.0019 (16) | −0.0012 (16) |
C8_2 | 0.019 (2) | 0.042 (2) | 0.046 (2) | 0.0002 (17) | −0.0030 (18) | 0.0054 (19) |
C9_2 | 0.029 (2) | 0.059 (3) | 0.049 (3) | −0.013 (2) | 0.000 (2) | −0.006 (2) |
C10_2 | 0.036 (3) | 0.044 (3) | 0.062 (3) | −0.020 (2) | 0.001 (2) | −0.001 (2) |
C11_2 | 0.047 (3) | 0.032 (2) | 0.060 (3) | −0.006 (2) | 0.002 (2) | 0.005 (2) |
C12_2 | 0.031 (2) | 0.029 (2) | 0.042 (2) | −0.0031 (17) | −0.0056 (18) | 0.0052 (18) |
C13_2 | 0.028 (2) | 0.032 (2) | 0.028 (2) | −0.0024 (16) | 0.0049 (16) | −0.0049 (16) |
C14_2 | 0.064 (3) | 0.036 (2) | 0.032 (2) | 0.009 (2) | 0.004 (2) | −0.0030 (18) |
C15_2 | 0.061 (3) | 0.046 (3) | 0.044 (3) | 0.015 (2) | 0.000 (2) | −0.011 (2) |
C16_2 | 0.040 (3) | 0.054 (3) | 0.034 (2) | −0.004 (2) | 0.003 (2) | −0.011 (2) |
C17_2 | 0.080 (4) | 0.066 (4) | 0.035 (3) | 0.014 (3) | 0.019 (3) | 0.004 (2) |
C18_2 | 0.078 (4) | 0.056 (3) | 0.033 (3) | 0.030 (3) | 0.007 (2) | 0.008 (2) |
C19_2 | 0.021 (2) | 0.028 (2) | 0.030 (2) | 0.0019 (15) | 0.0002 (16) | −0.0039 (16) |
C20_2 | 0.032 (2) | 0.027 (2) | 0.031 (2) | 0.0022 (16) | −0.0043 (17) | 0.0001 (16) |
C21_2 | 0.043 (3) | 0.025 (2) | 0.039 (2) | 0.0056 (18) | −0.0030 (19) | −0.0050 (17) |
C22_2 | 0.048 (3) | 0.035 (2) | 0.040 (2) | 0.007 (2) | 0.009 (2) | −0.0100 (19) |
C23_2 | 0.038 (3) | 0.038 (2) | 0.034 (2) | −0.0032 (19) | 0.0116 (19) | −0.0005 (18) |
C24_2 | 0.032 (2) | 0.025 (2) | 0.031 (2) | −0.0002 (16) | −0.0013 (17) | −0.0009 (16) |
C25_2 | 0.021 (2) | 0.024 (2) | 0.033 (2) | 0.0037 (15) | −0.0001 (16) | 0.0038 (16) |
C26_2 | 0.035 (2) | 0.028 (2) | 0.035 (2) | −0.0044 (17) | 0.0022 (18) | 0.0016 (17) |
C27_2 | 0.038 (3) | 0.027 (2) | 0.051 (3) | 0.0030 (18) | 0.002 (2) | 0.0087 (19) |
C28_2 | 0.051 (3) | 0.047 (3) | 0.053 (3) | 0.007 (2) | −0.012 (2) | 0.012 (2) |
C29_2 | 0.045 (3) | 0.045 (3) | 0.046 (3) | 0.004 (2) | −0.020 (2) | 0.000 (2) |
C30_2 | 0.033 (2) | 0.033 (2) | 0.032 (2) | −0.0001 (17) | −0.0045 (17) | 0.0019 (17) |
P1_3 | 0.0237 (5) | 0.0198 (5) | 0.0288 (5) | −0.0003 (4) | −0.0026 (4) | 0.0014 (4) |
O1_3 | 0.0250 (15) | 0.0213 (13) | 0.0355 (15) | −0.0014 (10) | −0.0090 (11) | 0.0004 (11) |
O2_3 | 0.0225 (14) | 0.0203 (13) | 0.0342 (14) | −0.0029 (10) | −0.0006 (11) | 0.0010 (11) |
O3_3 | 0.0358 (16) | 0.0187 (13) | 0.0277 (14) | 0.0051 (11) | −0.0022 (12) | 0.0010 (10) |
O4_3 | 0.0287 (15) | 0.0206 (13) | 0.0325 (14) | −0.0029 (10) | 0.0043 (11) | −0.0004 (11) |
O5_3 | 0.0272 (15) | 0.0179 (13) | 0.0422 (16) | −0.0023 (10) | −0.0123 (12) | 0.0053 (11) |
C1_3 | 0.024 (2) | 0.025 (2) | 0.028 (2) | 0.0000 (15) | −0.0044 (16) | −0.0017 (15) |
C2_3 | 0.034 (2) | 0.030 (2) | 0.036 (2) | −0.0047 (17) | 0.0049 (18) | −0.0048 (17) |
C3_3 | 0.047 (3) | 0.051 (3) | 0.041 (3) | −0.009 (2) | 0.003 (2) | −0.020 (2) |
C4_3 | 0.037 (3) | 0.035 (2) | 0.062 (3) | −0.0140 (19) | 0.001 (2) | −0.014 (2) |
C5_3 | 0.035 (3) | 0.038 (2) | 0.045 (3) | −0.0108 (19) | 0.001 (2) | 0.0014 (19) |
C6_3 | 0.034 (2) | 0.029 (2) | 0.031 (2) | −0.0045 (17) | −0.0019 (17) | −0.0013 (16) |
C7_3 | 0.029 (2) | 0.0210 (19) | 0.030 (2) | −0.0029 (15) | −0.0034 (16) | −0.0014 (15) |
C8_3 | 0.037 (2) | 0.020 (2) | 0.044 (2) | −0.0011 (17) | 0.0074 (19) | −0.0034 (17) |
C9_3 | 0.055 (3) | 0.024 (2) | 0.042 (2) | −0.0147 (19) | −0.006 (2) | −0.0017 (18) |
C10_3 | 0.038 (3) | 0.035 (2) | 0.056 (3) | −0.0161 (19) | −0.003 (2) | 0.004 (2) |
C11_3 | 0.026 (2) | 0.050 (3) | 0.057 (3) | −0.0097 (19) | 0.001 (2) | −0.002 (2) |
C12_3 | 0.031 (2) | 0.028 (2) | 0.040 (2) | −0.0036 (17) | 0.0036 (18) | −0.0054 (17) |
C13_3 | 0.035 (2) | 0.0203 (19) | 0.029 (2) | −0.0031 (16) | −0.0056 (17) | 0.0050 (15) |
C14_3 | 0.031 (2) | 0.052 (3) | 0.031 (2) | 0.0033 (19) | −0.0023 (18) | 0.0048 (19) |
C15_3 | 0.041 (3) | 0.055 (3) | 0.040 (2) | 0.012 (2) | −0.014 (2) | 0.000 (2) |
C16_3 | 0.051 (3) | 0.035 (2) | 0.033 (2) | −0.008 (2) | −0.013 (2) | 0.0077 (18) |
C17_3 | 0.056 (3) | 0.062 (3) | 0.029 (2) | 0.003 (2) | 0.001 (2) | 0.013 (2) |
C18_3 | 0.047 (3) | 0.054 (3) | 0.033 (2) | 0.018 (2) | 0.007 (2) | 0.005 (2) |
C19_3 | 0.028 (2) | 0.0200 (19) | 0.031 (2) | −0.0002 (15) | −0.0048 (16) | 0.0010 (15) |
C20_3 | 0.026 (2) | 0.037 (2) | 0.033 (2) | −0.0027 (17) | −0.0034 (17) | 0.0019 (17) |
C21_3 | 0.033 (3) | 0.039 (2) | 0.046 (3) | 0.0032 (18) | −0.006 (2) | −0.0017 (19) |
C22_3 | 0.038 (3) | 0.044 (3) | 0.047 (3) | 0.006 (2) | −0.013 (2) | 0.010 (2) |
C23_3 | 0.041 (3) | 0.040 (2) | 0.034 (2) | −0.0008 (19) | −0.0050 (19) | 0.0112 (18) |
C24_3 | 0.025 (2) | 0.034 (2) | 0.032 (2) | 0.0021 (16) | −0.0014 (17) | 0.0019 (17) |
C25_3 | 0.027 (2) | 0.025 (2) | 0.0236 (19) | 0.0016 (15) | −0.0023 (15) | −0.0003 (15) |
C26_3 | 0.027 (2) | 0.034 (2) | 0.031 (2) | −0.0083 (17) | −0.0025 (17) | −0.0013 (17) |
C27_3 | 0.027 (2) | 0.041 (2) | 0.035 (2) | −0.0006 (18) | 0.0041 (18) | 0.0018 (18) |
C28_3 | 0.041 (3) | 0.040 (2) | 0.036 (2) | 0.0019 (19) | 0.0087 (19) | −0.0074 (19) |
C29_3 | 0.041 (3) | 0.034 (2) | 0.035 (2) | −0.0037 (18) | 0.0004 (19) | −0.0095 (18) |
C30_3 | 0.032 (2) | 0.027 (2) | 0.030 (2) | −0.0035 (16) | −0.0036 (17) | 0.0001 (16) |
P1_4 | 0.0226 (5) | 0.0201 (5) | 0.0285 (5) | 0.0015 (4) | 0.0008 (4) | 0.0022 (4) |
O1_4 | 0.0236 (14) | 0.0191 (13) | 0.0344 (14) | 0.0024 (10) | 0.0069 (11) | 0.0024 (11) |
O2_4 | 0.0234 (15) | 0.0225 (14) | 0.0389 (15) | 0.0036 (11) | −0.0028 (11) | 0.0027 (11) |
O3_4 | 0.0234 (15) | 0.0215 (13) | 0.0387 (15) | 0.0005 (10) | 0.0074 (12) | 0.0025 (11) |
O4_4 | 0.0374 (16) | 0.0201 (13) | 0.0293 (14) | −0.0031 (11) | 0.0004 (12) | 0.0009 (11) |
O5_4 | 0.0256 (15) | 0.0226 (13) | 0.0336 (14) | 0.0041 (11) | −0.0055 (11) | −0.0021 (11) |
C1_4 | 0.026 (2) | 0.026 (2) | 0.0282 (19) | 0.0058 (15) | 0.0019 (16) | 0.0007 (15) |
C2_4 | 0.038 (2) | 0.028 (2) | 0.036 (2) | 0.0079 (17) | −0.0014 (18) | 0.0002 (17) |
C3_4 | 0.032 (2) | 0.032 (2) | 0.051 (3) | 0.0100 (18) | −0.006 (2) | 0.000 (2) |
C4_4 | 0.037 (3) | 0.037 (2) | 0.059 (3) | 0.0152 (19) | −0.002 (2) | −0.010 (2) |
C5_4 | 0.046 (3) | 0.050 (3) | 0.046 (3) | 0.012 (2) | −0.003 (2) | −0.021 (2) |
C6_4 | 0.029 (2) | 0.033 (2) | 0.036 (2) | 0.0052 (17) | −0.0037 (17) | −0.0046 (17) |
C7_4 | 0.025 (2) | 0.022 (2) | 0.035 (2) | 0.0054 (15) | 0.0000 (16) | 0.0019 (16) |
C8_4 | 0.035 (2) | 0.027 (2) | 0.036 (2) | 0.0042 (17) | −0.0027 (18) | −0.0006 (17) |
C9_4 | 0.025 (2) | 0.044 (3) | 0.058 (3) | 0.0064 (19) | −0.005 (2) | −0.001 (2) |
C10_4 | 0.041 (3) | 0.043 (3) | 0.063 (3) | 0.022 (2) | −0.002 (2) | 0.003 (2) |
C11_4 | 0.053 (3) | 0.027 (2) | 0.056 (3) | 0.016 (2) | 0.003 (2) | −0.006 (2) |
C12_4 | 0.044 (3) | 0.022 (2) | 0.039 (2) | 0.0068 (18) | −0.0081 (19) | −0.0027 (17) |
C13_4 | 0.027 (2) | 0.0198 (19) | 0.029 (2) | 0.0001 (15) | 0.0027 (16) | 0.0001 (15) |
C14_4 | 0.022 (2) | 0.035 (2) | 0.037 (2) | −0.0015 (16) | 0.0055 (17) | −0.0055 (18) |
C15_4 | 0.028 (2) | 0.041 (2) | 0.045 (3) | −0.0056 (18) | 0.0075 (19) | −0.0051 (19) |
C16_4 | 0.034 (3) | 0.052 (3) | 0.045 (3) | −0.010 (2) | 0.012 (2) | 0.007 (2) |
C17_4 | 0.043 (3) | 0.040 (2) | 0.033 (2) | −0.0076 (19) | 0.0042 (19) | 0.0090 (19) |
C18_4 | 0.027 (2) | 0.037 (2) | 0.029 (2) | −0.0011 (17) | 0.0005 (17) | −0.0012 (17) |
C19_4 | 0.026 (2) | 0.0208 (19) | 0.027 (2) | −0.0015 (15) | −0.0039 (16) | 0.0000 (15) |
C20_4 | 0.030 (2) | 0.035 (2) | 0.031 (2) | 0.0009 (17) | 0.0004 (17) | −0.0011 (17) |
C21_4 | 0.039 (3) | 0.044 (3) | 0.034 (2) | 0.0054 (19) | −0.0039 (19) | −0.0143 (19) |
C22_4 | 0.042 (3) | 0.050 (3) | 0.042 (3) | −0.002 (2) | −0.010 (2) | −0.015 (2) |
C23_4 | 0.027 (2) | 0.043 (3) | 0.039 (2) | −0.0019 (18) | −0.0075 (18) | 0.0033 (19) |
C24_4 | 0.024 (2) | 0.029 (2) | 0.030 (2) | 0.0034 (16) | −0.0014 (16) | 0.0023 (16) |
C25_4 | 0.029 (2) | 0.0236 (19) | 0.0252 (19) | 0.0020 (15) | 0.0016 (16) | 0.0059 (15) |
C26_4 | 0.030 (2) | 0.057 (3) | 0.032 (2) | −0.005 (2) | 0.0006 (18) | 0.002 (2) |
C27_4 | 0.043 (3) | 0.064 (3) | 0.041 (3) | −0.017 (2) | 0.015 (2) | −0.002 (2) |
C28_4 | 0.045 (3) | 0.043 (3) | 0.035 (2) | 0.003 (2) | 0.012 (2) | 0.0031 (19) |
C29_4 | 0.068 (4) | 0.078 (4) | 0.032 (3) | −0.014 (3) | −0.003 (2) | 0.017 (2) |
C30_4 | 0.061 (3) | 0.083 (4) | 0.032 (3) | −0.038 (3) | −0.010 (2) | 0.012 (2) |
P1_1—O4_1 | 1.602 (3) | P1_3—O5_3 | 1.602 (3) |
P1_1—O5_1 | 1.607 (2) | P1_3—O3_3 | 1.607 (3) |
P1_1—O3_1 | 1.611 (3) | P1_3—O4_3 | 1.607 (3) |
P1_1—O1_1 | 1.653 (2) | P1_3—O1_3 | 1.651 (2) |
P1_1—O2_1 | 1.675 (2) | P1_3—O2_3 | 1.673 (2) |
O1_1—C1_1 | 1.443 (4) | O1_3—C1_3 | 1.438 (4) |
O2_1—C7_1 | 1.440 (4) | O2_3—C7_3 | 1.433 (4) |
O3_1—C13_1 | 1.449 (4) | O3_3—C13_3 | 1.460 (4) |
O4_1—C25_1 | 1.452 (4) | O4_3—C25_3 | 1.447 (4) |
O5_1—C19_1 | 1.443 (4) | O5_3—C19_3 | 1.452 (4) |
C1_1—C6_1 | 1.510 (5) | C1_3—C2_3 | 1.509 (5) |
C1_1—C2_1 | 1.514 (5) | C1_3—C6_3 | 1.516 (5) |
C1_1—H1_1 | 1.000 | C1_3—H1_3 | 1.000 |
C2_1—C3_1 | 1.521 (5) | C2_3—C3_3 | 1.528 (6) |
C2_1—H2A_1 | 0.990 | C2_3—H2A_3 | 0.990 |
C2_1—H2B_1 | 0.990 | C2_3—H2B_3 | 0.990 |
C3_1—C4_1 | 1.519 (6) | C3_3—C4_3 | 1.526 (6) |
C3_1—H3A_1 | 0.990 | C3_3—H3A_3 | 0.990 |
C3_1—H3B_1 | 0.990 | C3_3—H3B_3 | 0.990 |
C4_1—C5_1 | 1.523 (6) | C4_3—C5_3 | 1.513 (6) |
C4_1—H4A_1 | 0.990 | C4_3—H4A_3 | 0.990 |
C4_1—H4B_1 | 0.990 | C4_3—H4B_3 | 0.990 |
C5_1—C6_1 | 1.523 (5) | C5_3—C6_3 | 1.521 (5) |
C5_1—H5A_1 | 0.990 | C5_3—H5A_3 | 0.990 |
C5_1—H5B_1 | 0.990 | C5_3—H5B_3 | 0.990 |
C6_1—H6A_1 | 0.990 | C6_3—H6A_3 | 0.990 |
C6_1—H6B_1 | 0.990 | C6_3—H6B_3 | 0.990 |
C7_1—C8_1 | 1.510 (5) | C7_3—C12_3 | 1.514 (5) |
C7_1—C12_1 | 1.514 (5) | C7_3—C8_3 | 1.528 (5) |
C7_1—H7_1 | 1.000 | C7_3—H7_3 | 1.000 |
C8_1—C9_1 | 1.527 (5) | C8_3—C9_3 | 1.528 (6) |
C8_1—H8A_1 | 0.990 | C8_3—H8A_3 | 0.990 |
C8_1—H8B_1 | 0.990 | C8_3—H8B_3 | 0.990 |
C9_1—C10_1 | 1.512 (6) | C9_3—C10_3 | 1.507 (6) |
C9_1—H9A_1 | 0.990 | C9_3—H9A_3 | 0.990 |
C9_1—H9B_1 | 0.990 | C9_3—H9B_3 | 0.990 |
C10_1—C11_1 | 1.521 (6) | C10_3—C11_3 | 1.517 (6) |
C10_1—H10A_1 | 0.990 | C10_3—H10A_3 | 0.990 |
C10_1—H10B_1 | 0.990 | C10_3—H10B_3 | 0.990 |
C11_1—C12_1 | 1.521 (5) | C11_3—C12_3 | 1.534 (5) |
C11_1—H11A_1 | 0.990 | C11_3—H11A_3 | 0.990 |
C11_1—H11B_1 | 0.990 | C11_3—H11B_3 | 0.990 |
C12_1—H12A_1 | 0.990 | C12_3—H12A_3 | 0.990 |
C12_1—H12B_1 | 0.990 | C12_3—H12B_3 | 0.990 |
C13_1—C18_1 | 1.491 (6) | C13_3—C18_3 | 1.501 (5) |
C13_1—C14_1 | 1.509 (5) | C13_3—C14_3 | 1.509 (5) |
C13_1—H13_1 | 1.000 | C13_3—H13_3 | 1.000 |
C14_1—C15_1 | 1.528 (6) | C14_3—C15_3 | 1.521 (6) |
C14_1—H14A_1 | 0.990 | C14_3—H14A_3 | 0.990 |
C14_1—H14B_1 | 0.990 | C14_3—H14B_3 | 0.990 |
C15_1—C16_1 | 1.504 (6) | C15_3—C16_3 | 1.503 (6) |
C15_1—H15A_1 | 0.990 | C15_3—H15A_3 | 0.990 |
C15_1—H15B_1 | 0.990 | C15_3—H15B_3 | 0.990 |
C16_1—C17_1 | 1.515 (6) | C16_3—C17_3 | 1.519 (6) |
C16_1—H16A_1 | 0.990 | C16_3—H16A_3 | 0.990 |
C16_1—H16B_1 | 0.990 | C16_3—H16B_3 | 0.990 |
C17_1—C18_1 | 1.527 (6) | C17_3—C18_3 | 1.524 (6) |
C17_1—H17A_1 | 0.990 | C17_3—H17A_3 | 0.990 |
C17_1—H17B_1 | 0.990 | C17_3—H17B_3 | 0.990 |
C18_1—H18A_1 | 0.990 | C18_3—H18A_3 | 0.990 |
C18_1—H18B_1 | 0.990 | C18_3—H18B_3 | 0.990 |
C19_1—C24_1 | 1.510 (5) | C19_3—C24_3 | 1.506 (5) |
C19_1—C20_1 | 1.519 (5) | C19_3—C20_3 | 1.516 (5) |
C19_1—H19_1 | 1.000 | C19_3—H19_3 | 1.000 |
C20_1—C21_1 | 1.527 (5) | C20_3—C21_3 | 1.518 (6) |
C20_1—H20A_1 | 0.990 | C20_3—H20A_3 | 0.990 |
C20_1—H20B_1 | 0.990 | C20_3—H20B_3 | 0.990 |
C21_1—C22_1 | 1.516 (6) | C21_3—C22_3 | 1.526 (6) |
C21_1—H21A_1 | 0.990 | C21_3—H21A_3 | 0.990 |
C21_1—H21B_1 | 0.990 | C21_3—H21B_3 | 0.990 |
C22_1—C23_1 | 1.511 (5) | C22_3—C23_3 | 1.517 (6) |
C22_1—H22A_1 | 0.990 | C22_3—H22A_3 | 0.990 |
C22_1—H22B_1 | 0.990 | C22_3—H22B_3 | 0.990 |
C23_1—C24_1 | 1.526 (5) | C23_3—C24_3 | 1.530 (5) |
C23_1—H23A_1 | 0.990 | C23_3—H23A_3 | 0.990 |
C23_1—H23B_1 | 0.990 | C23_3—H23B_3 | 0.990 |
C24_1—H24A_1 | 0.990 | C24_3—H24A_3 | 0.990 |
C24_1—H24B_1 | 0.990 | C24_3—H24B_3 | 0.990 |
C25_1—C26_1 | 1.514 (5) | C25_3—C30_3 | 1.512 (5) |
C25_1—C30_1 | 1.526 (5) | C25_3—C26_3 | 1.515 (5) |
C25_1—H25_1 | 1.000 | C25_3—H25_3 | 1.000 |
C26_1—C27_1 | 1.536 (6) | C26_3—C27_3 | 1.518 (5) |
C26_1—H26A_1 | 0.990 | C26_3—H26A_3 | 0.990 |
C26_1—H26B_1 | 0.990 | C26_3—H26B_3 | 0.990 |
C27_1—C28_1 | 1.518 (6) | C27_3—C28_3 | 1.528 (6) |
C27_1—H27A_1 | 0.990 | C27_3—H27A_3 | 0.990 |
C27_1—H27B_1 | 0.990 | C27_3—H27B_3 | 0.990 |
C28_1—C29_1 | 1.519 (6) | C28_3—C29_3 | 1.526 (6) |
C28_1—H28A_1 | 0.990 | C28_3—H28A_3 | 0.990 |
C28_1—H28B_1 | 0.990 | C28_3—H28B_3 | 0.990 |
C29_1—C30_1 | 1.531 (6) | C29_3—C30_3 | 1.520 (5) |
C29_1—H29A_1 | 0.990 | C29_3—H29A_3 | 0.990 |
C29_1—H29B_1 | 0.990 | C29_3—H29B_3 | 0.990 |
C30_1—H30A_1 | 0.990 | C30_3—H30A_3 | 0.990 |
C30_1—H30B_1 | 0.990 | C30_3—H30B_3 | 0.990 |
P1_2—O5_2 | 1.603 (3) | P1_4—O5_4 | 1.602 (3) |
P1_2—O4_2 | 1.605 (3) | P1_4—O3_4 | 1.604 (3) |
P1_2—O3_2 | 1.606 (3) | P1_4—O4_4 | 1.614 (3) |
P1_2—O1_2 | 1.654 (3) | P1_4—O1_4 | 1.652 (2) |
P1_2—O2_2 | 1.669 (3) | P1_4—O2_4 | 1.673 (2) |
O1_2—C1_2 | 1.435 (4) | O1_4—C1_4 | 1.429 (4) |
O2_2—C7_2 | 1.435 (4) | O2_4—C7_4 | 1.433 (4) |
O3_2—C13_2 | 1.459 (4) | O3_4—C13_4 | 1.451 (4) |
O4_2—C25_2 | 1.444 (4) | O4_4—C25_4 | 1.445 (4) |
O5_2—C19_2 | 1.449 (4) | O5_4—C19_4 | 1.454 (4) |
C1_2—C6_2 | 1.507 (5) | C1_4—C2_4 | 1.520 (5) |
C1_2—C2_2 | 1.515 (5) | C1_4—C6_4 | 1.526 (5) |
C1_2—H1_2 | 1.000 | C1_4—H1_4 | 1.000 |
C2_2—C3_2 | 1.516 (6) | C2_4—C3_4 | 1.527 (5) |
C2_2—H2A_2 | 0.990 | C2_4—H2A_4 | 0.990 |
C2_2—H2B_2 | 0.990 | C2_4—H2B_4 | 0.990 |
C3_2—C4_2 | 1.511 (6) | C3_4—C4_4 | 1.512 (6) |
C3_2—H3A_2 | 0.990 | C3_4—H3A_4 | 0.990 |
C3_2—H3B_2 | 0.990 | C3_4—H3B_4 | 0.990 |
C4_2—C5_2 | 1.523 (6) | C4_4—C5_4 | 1.532 (6) |
C4_2—H4A_2 | 0.990 | C4_4—H4A_4 | 0.990 |
C4_2—H4B_2 | 0.990 | C4_4—H4B_4 | 0.990 |
C5_2—C6_2 | 1.528 (6) | C5_4—C6_4 | 1.531 (5) |
C5_2—H5A_2 | 0.990 | C5_4—H5A_4 | 0.990 |
C5_2—H5B_2 | 0.990 | C5_4—H5B_4 | 0.990 |
C6_2—H6A_2 | 0.990 | C6_4—H6A_4 | 0.990 |
C6_2—H6B_2 | 0.990 | C6_4—H6B_4 | 0.990 |
C7_2—C8_2 | 1.509 (5) | C7_4—C8_4 | 1.504 (5) |
C7_2—C12_2 | 1.522 (5) | C7_4—C12_4 | 1.518 (5) |
C7_2—H7_2 | 1.000 | C7_4—H7_4 | 1.000 |
C8_2—C9_2 | 1.537 (6) | C8_4—C9_4 | 1.529 (5) |
C8_2—H8A_2 | 0.990 | C8_4—H8A_4 | 0.990 |
C8_2—H8B_2 | 0.990 | C8_4—H8B_4 | 0.990 |
C9_2—C10_2 | 1.510 (6) | C9_4—C10_4 | 1.523 (6) |
C9_2—H9A_2 | 0.990 | C9_4—H9A_4 | 0.990 |
C9_2—H9B_2 | 0.990 | C9_4—H9B_4 | 0.990 |
C10_2—C11_2 | 1.539 (6) | C10_4—C11_4 | 1.516 (6) |
C10_2—H10A_2 | 0.990 | C10_4—H10A_4 | 0.990 |
C10_2—H10B_2 | 0.990 | C10_4—H10B_4 | 0.990 |
C11_2—C12_2 | 1.526 (6) | C11_4—C12_4 | 1.535 (5) |
C11_2—H11A_2 | 0.990 | C11_4—H11A_4 | 0.990 |
C11_2—H11B_2 | 0.990 | C11_4—H11B_4 | 0.990 |
C12_2—H12A_2 | 0.990 | C12_4—H12A_4 | 0.990 |
C12_2—H12B_2 | 0.990 | C12_4—H12B_4 | 0.990 |
C13_2—C18_2 | 1.498 (5) | C13_4—C14_4 | 1.510 (5) |
C13_2—C14_2 | 1.509 (5) | C13_4—C18_4 | 1.511 (5) |
C13_2—H13_2 | 1.000 | C13_4—H13_4 | 1.000 |
C14_2—C15_2 | 1.518 (6) | C14_4—C15_4 | 1.528 (5) |
C14_2—H14A_2 | 0.990 | C14_4—H14A_4 | 0.990 |
C14_2—H14B_2 | 0.990 | C14_4—H14B_4 | 0.990 |
C15_2—C16_2 | 1.499 (6) | C15_4—C16_4 | 1.535 (6) |
C15_2—H15A_2 | 0.990 | C15_4—H15A_4 | 0.990 |
C15_2—H15B_2 | 0.990 | C15_4—H15B_4 | 0.990 |
C16_2—C17_2 | 1.505 (6) | C16_4—C17_4 | 1.516 (6) |
C16_2—H16A_2 | 0.990 | C16_4—H16A_4 | 0.990 |
C16_2—H16B_2 | 0.990 | C16_4—H16B_4 | 0.990 |
C17_2—C18_2 | 1.525 (6) | C17_4—C18_4 | 1.532 (5) |
C17_2—H17A_2 | 0.990 | C17_4—H17A_4 | 0.990 |
C17_2—H17B_2 | 0.990 | C17_4—H17B_4 | 0.990 |
C18_2—H18A_2 | 0.990 | C18_4—H18A_4 | 0.990 |
C18_2—H18B_2 | 0.990 | C18_4—H18B_4 | 0.990 |
C19_2—C20_2 | 1.517 (5) | C19_4—C20_4 | 1.517 (5) |
C19_2—C24_2 | 1.521 (5) | C19_4—C24_4 | 1.517 (5) |
C19_2—H19_2 | 1.000 | C19_4—H19_4 | 1.000 |
C20_2—C21_2 | 1.519 (5) | C20_4—C21_4 | 1.524 (5) |
C20_2—H20A_2 | 0.990 | C20_4—H20A_4 | 0.990 |
C20_2—H20B_2 | 0.990 | C20_4—H20B_4 | 0.990 |
C21_2—C22_2 | 1.526 (6) | C21_4—C22_4 | 1.524 (6) |
C21_2—H21A_2 | 0.990 | C21_4—H21A_4 | 0.990 |
C21_2—H21B_2 | 0.990 | C21_4—H21B_4 | 0.990 |
C22_2—C23_2 | 1.531 (5) | C22_4—C23_4 | 1.528 (6) |
C22_2—H22A_2 | 0.990 | C22_4—H22A_4 | 0.990 |
C22_2—H22B_2 | 0.990 | C22_4—H22B_4 | 0.990 |
C23_2—C24_2 | 1.521 (5) | C23_4—C24_4 | 1.523 (5) |
C23_2—H23A_2 | 0.990 | C23_4—H23A_4 | 0.990 |
C23_2—H23B_2 | 0.990 | C23_4—H23B_4 | 0.990 |
C24_2—H24A_2 | 0.990 | C24_4—H24A_4 | 0.990 |
C24_2—H24B_2 | 0.990 | C24_4—H24B_4 | 0.990 |
C25_2—C30_2 | 1.514 (5) | C25_4—C30_4 | 1.496 (6) |
C25_2—C26_2 | 1.525 (5) | C25_4—C26_4 | 1.497 (5) |
C25_2—H25_2 | 1.000 | C25_4—H25_4 | 1.000 |
C26_2—C27_2 | 1.533 (6) | C26_4—C27_4 | 1.522 (6) |
C26_2—H26A_2 | 0.990 | C26_4—H26A_4 | 0.990 |
C26_2—H26B_2 | 0.990 | C26_4—H26B_4 | 0.990 |
C27_2—C28_2 | 1.515 (6) | C27_4—C28_4 | 1.496 (6) |
C27_2—H27A_2 | 0.990 | C27_4—H27A_4 | 0.990 |
C27_2—H27B_2 | 0.990 | C27_4—H27B_4 | 0.990 |
C28_2—C29_2 | 1.534 (6) | C28_4—C29_4 | 1.504 (6) |
C28_2—H28A_2 | 0.990 | C28_4—H28A_4 | 0.990 |
C28_2—H28B_2 | 0.990 | C28_4—H28B_4 | 0.990 |
C29_2—C30_2 | 1.530 (6) | C29_4—C30_4 | 1.529 (6) |
C29_2—H29A_2 | 0.990 | C29_4—H29A_4 | 0.990 |
C29_2—H29B_2 | 0.990 | C29_4—H29B_4 | 0.990 |
C30_2—H30A_2 | 0.990 | C30_4—H30A_4 | 0.990 |
C30_2—H30B_2 | 0.990 | C30_4—H30B_4 | 0.990 |
O4_1—P1_1—O5_1 | 120.09 (14) | O5_3—P1_3—O3_3 | 123.95 (15) |
O4_1—P1_1—O3_1 | 115.78 (14) | O5_3—P1_3—O4_3 | 120.15 (15) |
O5_1—P1_1—O3_1 | 124.04 (14) | O3_3—P1_3—O4_3 | 115.84 (14) |
O4_1—P1_1—O1_1 | 90.17 (13) | O5_3—P1_3—O1_3 | 89.53 (13) |
O5_1—P1_1—O1_1 | 88.78 (12) | O3_3—P1_3—O1_3 | 88.24 (13) |
O3_1—P1_1—O1_1 | 88.27 (13) | O4_3—P1_3—O1_3 | 89.96 (13) |
O4_1—P1_1—O2_1 | 92.28 (13) | O5_3—P1_3—O2_3 | 87.64 (12) |
O5_1—P1_1—O2_1 | 88.07 (13) | O3_3—P1_3—O2_3 | 92.56 (13) |
O3_1—P1_1—O2_1 | 92.66 (13) | O4_3—P1_3—O2_3 | 92.28 (13) |
O1_1—P1_1—O2_1 | 176.70 (13) | O1_3—P1_3—O2_3 | 177.02 (14) |
C1_1—O1_1—P1_1 | 123.8 (2) | C1_3—O1_3—P1_3 | 124.4 (2) |
C7_1—O2_1—P1_1 | 127.2 (2) | C7_3—O2_3—P1_3 | 127.7 (2) |
C13_1—O3_1—P1_1 | 128.4 (2) | C13_3—O3_3—P1_3 | 128.5 (2) |
C25_1—O4_1—P1_1 | 127.8 (2) | C25_3—O4_3—P1_3 | 128.0 (2) |
C19_1—O5_1—P1_1 | 129.6 (2) | C19_3—O5_3—P1_3 | 129.4 (2) |
O1_1—C1_1—C6_1 | 108.6 (3) | O1_3—C1_3—C2_3 | 109.3 (3) |
O1_1—C1_1—C2_1 | 108.5 (3) | O1_3—C1_3—C6_3 | 108.3 (3) |
C6_1—C1_1—C2_1 | 111.8 (3) | C2_3—C1_3—C6_3 | 111.3 (3) |
O1_1—C1_1—H1_1 | 109.3 | O1_3—C1_3—H1_3 | 109.3 |
C6_1—C1_1—H1_1 | 109.3 | C2_3—C1_3—H1_3 | 109.3 |
C2_1—C1_1—H1_1 | 109.3 | C6_3—C1_3—H1_3 | 109.3 |
C1_1—C2_1—C3_1 | 111.9 (3) | C1_3—C2_3—C3_3 | 111.7 (3) |
C1_1—C2_1—H2A_1 | 109.2 | C1_3—C2_3—H2A_3 | 109.3 |
C3_1—C2_1—H2A_1 | 109.2 | C3_3—C2_3—H2A_3 | 109.3 |
C1_1—C2_1—H2B_1 | 109.2 | C1_3—C2_3—H2B_3 | 109.3 |
C3_1—C2_1—H2B_1 | 109.2 | C3_3—C2_3—H2B_3 | 109.3 |
H2A_1—C2_1—H2B_1 | 107.9 | H2A_3—C2_3—H2B_3 | 107.9 |
C4_1—C3_1—C2_1 | 111.2 (4) | C4_3—C3_3—C2_3 | 111.2 (4) |
C4_1—C3_1—H3A_1 | 109.4 | C4_3—C3_3—H3A_3 | 109.4 |
C2_1—C3_1—H3A_1 | 109.4 | C2_3—C3_3—H3A_3 | 109.4 |
C4_1—C3_1—H3B_1 | 109.4 | C4_3—C3_3—H3B_3 | 109.4 |
C2_1—C3_1—H3B_1 | 109.4 | C2_3—C3_3—H3B_3 | 109.4 |
H3A_1—C3_1—H3B_1 | 108.0 | H3A_3—C3_3—H3B_3 | 108.0 |
C3_1—C4_1—C5_1 | 110.5 (4) | C5_3—C4_3—C3_3 | 110.0 (4) |
C3_1—C4_1—H4A_1 | 109.5 | C5_3—C4_3—H4A_3 | 109.7 |
C5_1—C4_1—H4A_1 | 109.5 | C3_3—C4_3—H4A_3 | 109.7 |
C3_1—C4_1—H4B_1 | 109.5 | C5_3—C4_3—H4B_3 | 109.7 |
C5_1—C4_1—H4B_1 | 109.5 | C3_3—C4_3—H4B_3 | 109.7 |
H4A_1—C4_1—H4B_1 | 108.1 | H4A_3—C4_3—H4B_3 | 108.2 |
C6_1—C5_1—C4_1 | 111.4 (3) | C4_3—C5_3—C6_3 | 111.5 (4) |
C6_1—C5_1—H5A_1 | 109.4 | C4_3—C5_3—H5A_3 | 109.3 |
C4_1—C5_1—H5A_1 | 109.4 | C6_3—C5_3—H5A_3 | 109.3 |
C6_1—C5_1—H5B_1 | 109.4 | C4_3—C5_3—H5B_3 | 109.3 |
C4_1—C5_1—H5B_1 | 109.4 | C6_3—C5_3—H5B_3 | 109.3 |
H5A_1—C5_1—H5B_1 | 108.0 | H5A_3—C5_3—H5B_3 | 108.0 |
C1_1—C6_1—C5_1 | 111.5 (3) | C1_3—C6_3—C5_3 | 111.3 (3) |
C1_1—C6_1—H6A_1 | 109.3 | C1_3—C6_3—H6A_3 | 109.4 |
C5_1—C6_1—H6A_1 | 109.3 | C5_3—C6_3—H6A_3 | 109.4 |
C1_1—C6_1—H6B_1 | 109.3 | C1_3—C6_3—H6B_3 | 109.4 |
C5_1—C6_1—H6B_1 | 109.3 | C5_3—C6_3—H6B_3 | 109.4 |
H6A_1—C6_1—H6B_1 | 108.0 | H6A_3—C6_3—H6B_3 | 108.0 |
O2_1—C7_1—C8_1 | 106.2 (3) | O2_3—C7_3—C12_3 | 113.5 (3) |
O2_1—C7_1—C12_1 | 114.1 (3) | O2_3—C7_3—C8_3 | 106.3 (3) |
C8_1—C7_1—C12_1 | 110.4 (3) | C12_3—C7_3—C8_3 | 109.8 (3) |
O2_1—C7_1—H7_1 | 108.7 | O2_3—C7_3—H7_3 | 109.0 |
C8_1—C7_1—H7_1 | 108.7 | C12_3—C7_3—H7_3 | 109.0 |
C12_1—C7_1—H7_1 | 108.7 | C8_3—C7_3—H7_3 | 109.0 |
C7_1—C8_1—C9_1 | 110.8 (3) | C9_3—C8_3—C7_3 | 110.4 (3) |
C7_1—C8_1—H8A_1 | 109.5 | C9_3—C8_3—H8A_3 | 109.6 |
C9_1—C8_1—H8A_1 | 109.5 | C7_3—C8_3—H8A_3 | 109.6 |
C7_1—C8_1—H8B_1 | 109.5 | C9_3—C8_3—H8B_3 | 109.6 |
C9_1—C8_1—H8B_1 | 109.5 | C7_3—C8_3—H8B_3 | 109.6 |
H8A_1—C8_1—H8B_1 | 108.1 | H8A_3—C8_3—H8B_3 | 108.1 |
C10_1—C9_1—C8_1 | 111.5 (3) | C10_3—C9_3—C8_3 | 110.9 (3) |
C10_1—C9_1—H9A_1 | 109.3 | C10_3—C9_3—H9A_3 | 109.5 |
C8_1—C9_1—H9A_1 | 109.3 | C8_3—C9_3—H9A_3 | 109.5 |
C10_1—C9_1—H9B_1 | 109.3 | C10_3—C9_3—H9B_3 | 109.5 |
C8_1—C9_1—H9B_1 | 109.3 | C8_3—C9_3—H9B_3 | 109.5 |
H9A_1—C9_1—H9B_1 | 108.0 | H9A_3—C9_3—H9B_3 | 108.0 |
C9_1—C10_1—C11_1 | 110.9 (3) | C9_3—C10_3—C11_3 | 111.4 (3) |
C9_1—C10_1—H10A_1 | 109.5 | C9_3—C10_3—H10A_3 | 109.4 |
C11_1—C10_1—H10A_1 | 109.5 | C11_3—C10_3—H10A_3 | 109.4 |
C9_1—C10_1—H10B_1 | 109.5 | C9_3—C10_3—H10B_3 | 109.4 |
C11_1—C10_1—H10B_1 | 109.5 | C11_3—C10_3—H10B_3 | 109.4 |
H10A_1—C10_1—H10B_1 | 108.0 | H10A_3—C10_3—H10B_3 | 108.0 |
C12_1—C11_1—C10_1 | 111.0 (4) | C10_3—C11_3—C12_3 | 110.4 (4) |
C12_1—C11_1—H11A_1 | 109.4 | C10_3—C11_3—H11A_3 | 109.6 |
C10_1—C11_1—H11A_1 | 109.4 | C12_3—C11_3—H11A_3 | 109.6 |
C12_1—C11_1—H11B_1 | 109.4 | C10_3—C11_3—H11B_3 | 109.6 |
C10_1—C11_1—H11B_1 | 109.4 | C12_3—C11_3—H11B_3 | 109.6 |
H11A_1—C11_1—H11B_1 | 108.0 | H11A_3—C11_3—H11B_3 | 108.1 |
C7_1—C12_1—C11_1 | 110.6 (3) | C7_3—C12_3—C11_3 | 110.8 (3) |
C7_1—C12_1—H12A_1 | 109.5 | C7_3—C12_3—H12A_3 | 109.5 |
C11_1—C12_1—H12A_1 | 109.5 | C11_3—C12_3—H12A_3 | 109.5 |
C7_1—C12_1—H12B_1 | 109.5 | C7_3—C12_3—H12B_3 | 109.5 |
C11_1—C12_1—H12B_1 | 109.5 | C11_3—C12_3—H12B_3 | 109.5 |
H12A_1—C12_1—H12B_1 | 108.1 | H12A_3—C12_3—H12B_3 | 108.1 |
O3_1—C13_1—C18_1 | 107.5 (3) | O3_3—C13_3—C18_3 | 106.9 (3) |
O3_1—C13_1—C14_1 | 110.6 (3) | O3_3—C13_3—C14_3 | 110.6 (3) |
C18_1—C13_1—C14_1 | 111.8 (3) | C18_3—C13_3—C14_3 | 111.6 (3) |
O3_1—C13_1—H13_1 | 108.9 | O3_3—C13_3—H13_3 | 109.2 |
C18_1—C13_1—H13_1 | 108.9 | C18_3—C13_3—H13_3 | 109.2 |
C14_1—C13_1—H13_1 | 108.9 | C14_3—C13_3—H13_3 | 109.2 |
C13_1—C14_1—C15_1 | 111.3 (3) | C13_3—C14_3—C15_3 | 110.4 (3) |
C13_1—C14_1—H14A_1 | 109.4 | C13_3—C14_3—H14A_3 | 109.6 |
C15_1—C14_1—H14A_1 | 109.4 | C15_3—C14_3—H14A_3 | 109.6 |
C13_1—C14_1—H14B_1 | 109.4 | C13_3—C14_3—H14B_3 | 109.6 |
C15_1—C14_1—H14B_1 | 109.4 | C15_3—C14_3—H14B_3 | 109.6 |
H14A_1—C14_1—H14B_1 | 108.0 | H14A_3—C14_3—H14B_3 | 108.1 |
C16_1—C15_1—C14_1 | 112.2 (4) | C16_3—C15_3—C14_3 | 112.4 (4) |
C16_1—C15_1—H15A_1 | 109.2 | C16_3—C15_3—H15A_3 | 109.1 |
C14_1—C15_1—H15A_1 | 109.2 | C14_3—C15_3—H15A_3 | 109.1 |
C16_1—C15_1—H15B_1 | 109.2 | C16_3—C15_3—H15B_3 | 109.1 |
C14_1—C15_1—H15B_1 | 109.2 | C14_3—C15_3—H15B_3 | 109.1 |
H15A_1—C15_1—H15B_1 | 107.9 | H15A_3—C15_3—H15B_3 | 107.8 |
C15_1—C16_1—C17_1 | 110.4 (3) | C15_3—C16_3—C17_3 | 109.6 (4) |
C15_1—C16_1—H16A_1 | 109.6 | C15_3—C16_3—H16A_3 | 109.7 |
C17_1—C16_1—H16A_1 | 109.6 | C17_3—C16_3—H16A_3 | 109.7 |
C15_1—C16_1—H16B_1 | 109.6 | C15_3—C16_3—H16B_3 | 109.7 |
C17_1—C16_1—H16B_1 | 109.6 | C17_3—C16_3—H16B_3 | 109.7 |
H16A_1—C16_1—H16B_1 | 108.1 | H16A_3—C16_3—H16B_3 | 108.2 |
C16_1—C17_1—C18_1 | 111.6 (4) | C16_3—C17_3—C18_3 | 111.2 (4) |
C16_1—C17_1—H17A_1 | 109.3 | C16_3—C17_3—H17A_3 | 109.4 |
C18_1—C17_1—H17A_1 | 109.3 | C18_3—C17_3—H17A_3 | 109.4 |
C16_1—C17_1—H17B_1 | 109.3 | C16_3—C17_3—H17B_3 | 109.4 |
C18_1—C17_1—H17B_1 | 109.3 | C18_3—C17_3—H17B_3 | 109.4 |
H17A_1—C17_1—H17B_1 | 108.0 | H17A_3—C17_3—H17B_3 | 108.0 |
C13_1—C18_1—C17_1 | 112.1 (4) | C13_3—C18_3—C17_3 | 110.9 (3) |
C13_1—C18_1—H18A_1 | 109.2 | C13_3—C18_3—H18A_3 | 109.5 |
C17_1—C18_1—H18A_1 | 109.2 | C17_3—C18_3—H18A_3 | 109.5 |
C13_1—C18_1—H18B_1 | 109.2 | C13_3—C18_3—H18B_3 | 109.5 |
C17_1—C18_1—H18B_1 | 109.2 | C17_3—C18_3—H18B_3 | 109.5 |
H18A_1—C18_1—H18B_1 | 107.9 | H18A_3—C18_3—H18B_3 | 108.0 |
O5_1—C19_1—C24_1 | 111.6 (3) | O5_3—C19_3—C24_3 | 111.6 (3) |
O5_1—C19_1—C20_1 | 106.9 (3) | O5_3—C19_3—C20_3 | 106.5 (3) |
C24_1—C19_1—C20_1 | 110.5 (3) | C24_3—C19_3—C20_3 | 111.0 (3) |
O5_1—C19_1—H19_1 | 109.3 | O5_3—C19_3—H19_3 | 109.2 |
C24_1—C19_1—H19_1 | 109.3 | C24_3—C19_3—H19_3 | 109.2 |
C20_1—C19_1—H19_1 | 109.3 | C20_3—C19_3—H19_3 | 109.2 |
C19_1—C20_1—C21_1 | 109.4 (3) | C19_3—C20_3—C21_3 | 109.9 (3) |
C19_1—C20_1—H20A_1 | 109.8 | C19_3—C20_3—H20A_3 | 109.7 |
C21_1—C20_1—H20A_1 | 109.8 | C21_3—C20_3—H20A_3 | 109.7 |
C19_1—C20_1—H20B_1 | 109.8 | C19_3—C20_3—H20B_3 | 109.7 |
C21_1—C20_1—H20B_1 | 109.8 | C21_3—C20_3—H20B_3 | 109.7 |
H20A_1—C20_1—H20B_1 | 108.2 | H20A_3—C20_3—H20B_3 | 108.2 |
C22_1—C21_1—C20_1 | 111.5 (3) | C20_3—C21_3—C22_3 | 111.3 (3) |
C22_1—C21_1—H21A_1 | 109.3 | C20_3—C21_3—H21A_3 | 109.4 |
C20_1—C21_1—H21A_1 | 109.3 | C22_3—C21_3—H21A_3 | 109.4 |
C22_1—C21_1—H21B_1 | 109.3 | C20_3—C21_3—H21B_3 | 109.4 |
C20_1—C21_1—H21B_1 | 109.3 | C22_3—C21_3—H21B_3 | 109.4 |
H21A_1—C21_1—H21B_1 | 108.0 | H21A_3—C21_3—H21B_3 | 108.0 |
C23_1—C22_1—C21_1 | 112.4 (3) | C23_3—C22_3—C21_3 | 111.6 (4) |
C23_1—C22_1—H22A_1 | 109.1 | C23_3—C22_3—H22A_3 | 109.3 |
C21_1—C22_1—H22A_1 | 109.1 | C21_3—C22_3—H22A_3 | 109.3 |
C23_1—C22_1—H22B_1 | 109.1 | C23_3—C22_3—H22B_3 | 109.3 |
C21_1—C22_1—H22B_1 | 109.1 | C21_3—C22_3—H22B_3 | 109.3 |
H22A_1—C22_1—H22B_1 | 107.9 | H22A_3—C22_3—H22B_3 | 108.0 |
C22_1—C23_1—C24_1 | 111.3 (3) | C22_3—C23_3—C24_3 | 112.1 (3) |
C22_1—C23_1—H23A_1 | 109.4 | C22_3—C23_3—H23A_3 | 109.2 |
C24_1—C23_1—H23A_1 | 109.4 | C24_3—C23_3—H23A_3 | 109.2 |
C22_1—C23_1—H23B_1 | 109.4 | C22_3—C23_3—H23B_3 | 109.2 |
C24_1—C23_1—H23B_1 | 109.4 | C24_3—C23_3—H23B_3 | 109.2 |
H23A_1—C23_1—H23B_1 | 108.0 | H23A_3—C23_3—H23B_3 | 107.9 |
C19_1—C24_1—C23_1 | 110.3 (3) | C19_3—C24_3—C23_3 | 110.0 (3) |
C19_1—C24_1—H24A_1 | 109.6 | C19_3—C24_3—H24A_3 | 109.7 |
C23_1—C24_1—H24A_1 | 109.6 | C23_3—C24_3—H24A_3 | 109.7 |
C19_1—C24_1—H24B_1 | 109.6 | C19_3—C24_3—H24B_3 | 109.7 |
C23_1—C24_1—H24B_1 | 109.6 | C23_3—C24_3—H24B_3 | 109.7 |
H24A_1—C24_1—H24B_1 | 108.1 | H24A_3—C24_3—H24B_3 | 108.2 |
O4_1—C25_1—C26_1 | 106.8 (3) | O4_3—C25_3—C30_3 | 111.3 (3) |
O4_1—C25_1—C30_1 | 110.5 (3) | O4_3—C25_3—C26_3 | 107.0 (3) |
C26_1—C25_1—C30_1 | 110.4 (3) | C30_3—C25_3—C26_3 | 111.3 (3) |
O4_1—C25_1—H25_1 | 109.7 | O4_3—C25_3—H25_3 | 109.1 |
C26_1—C25_1—H25_1 | 109.7 | C30_3—C25_3—H25_3 | 109.1 |
C30_1—C25_1—H25_1 | 109.7 | C26_3—C25_3—H25_3 | 109.1 |
C25_1—C26_1—C27_1 | 109.6 (3) | C25_3—C26_3—C27_3 | 109.7 (3) |
C25_1—C26_1—H26A_1 | 109.7 | C25_3—C26_3—H26A_3 | 109.7 |
C27_1—C26_1—H26A_1 | 109.7 | C27_3—C26_3—H26A_3 | 109.7 |
C25_1—C26_1—H26B_1 | 109.7 | C25_3—C26_3—H26B_3 | 109.7 |
C27_1—C26_1—H26B_1 | 109.7 | C27_3—C26_3—H26B_3 | 109.7 |
H26A_1—C26_1—H26B_1 | 108.2 | H26A_3—C26_3—H26B_3 | 108.2 |
C28_1—C27_1—C26_1 | 111.1 (3) | C26_3—C27_3—C28_3 | 111.9 (3) |
C28_1—C27_1—H27A_1 | 109.4 | C26_3—C27_3—H27A_3 | 109.2 |
C26_1—C27_1—H27A_1 | 109.4 | C28_3—C27_3—H27A_3 | 109.2 |
C28_1—C27_1—H27B_1 | 109.4 | C26_3—C27_3—H27B_3 | 109.2 |
C26_1—C27_1—H27B_1 | 109.4 | C28_3—C27_3—H27B_3 | 109.2 |
H27A_1—C27_1—H27B_1 | 108.0 | H27A_3—C27_3—H27B_3 | 107.9 |
C27_1—C28_1—C29_1 | 111.9 (3) | C29_3—C28_3—C27_3 | 111.0 (3) |
C27_1—C28_1—H28A_1 | 109.2 | C29_3—C28_3—H28A_3 | 109.4 |
C29_1—C28_1—H28A_1 | 109.2 | C27_3—C28_3—H28A_3 | 109.4 |
C27_1—C28_1—H28B_1 | 109.2 | C29_3—C28_3—H28B_3 | 109.4 |
C29_1—C28_1—H28B_1 | 109.2 | C27_3—C28_3—H28B_3 | 109.4 |
H28A_1—C28_1—H28B_1 | 107.9 | H28A_3—C28_3—H28B_3 | 108.0 |
C28_1—C29_1—C30_1 | 110.7 (3) | C30_3—C29_3—C28_3 | 112.1 (3) |
C28_1—C29_1—H29A_1 | 109.5 | C30_3—C29_3—H29A_3 | 109.2 |
C30_1—C29_1—H29A_1 | 109.5 | C28_3—C29_3—H29A_3 | 109.2 |
C28_1—C29_1—H29B_1 | 109.5 | C30_3—C29_3—H29B_3 | 109.2 |
C30_1—C29_1—H29B_1 | 109.5 | C28_3—C29_3—H29B_3 | 109.2 |
H29A_1—C29_1—H29B_1 | 108.1 | H29A_3—C29_3—H29B_3 | 107.9 |
C25_1—C30_1—C29_1 | 109.5 (3) | C25_3—C30_3—C29_3 | 109.8 (3) |
C25_1—C30_1—H30A_1 | 109.8 | C25_3—C30_3—H30A_3 | 109.7 |
C29_1—C30_1—H30A_1 | 109.8 | C29_3—C30_3—H30A_3 | 109.7 |
C25_1—C30_1—H30B_1 | 109.8 | C25_3—C30_3—H30B_3 | 109.7 |
C29_1—C30_1—H30B_1 | 109.8 | C29_3—C30_3—H30B_3 | 109.7 |
H30A_1—C30_1—H30B_1 | 108.2 | H30A_3—C30_3—H30B_3 | 108.2 |
O5_2—P1_2—O4_2 | 121.04 (14) | O5_4—P1_4—O3_4 | 121.10 (15) |
O5_2—P1_2—O3_2 | 123.66 (14) | O5_4—P1_4—O4_4 | 115.23 (14) |
O4_2—P1_2—O3_2 | 115.23 (14) | O3_4—P1_4—O4_4 | 123.60 (15) |
O5_2—P1_2—O1_2 | 88.85 (13) | O5_4—P1_4—O1_4 | 90.05 (13) |
O4_2—P1_2—O1_2 | 89.93 (13) | O3_4—P1_4—O1_4 | 88.96 (12) |
O3_2—P1_2—O1_2 | 88.53 (13) | O4_4—P1_4—O1_4 | 88.54 (13) |
O5_2—P1_2—O2_2 | 88.05 (13) | O5_4—P1_4—O2_4 | 92.11 (13) |
O4_2—P1_2—O2_2 | 91.89 (13) | O3_4—P1_4—O2_4 | 88.03 (13) |
O3_2—P1_2—O2_2 | 92.96 (13) | O4_4—P1_4—O2_4 | 92.53 (13) |
O1_2—P1_2—O2_2 | 176.89 (13) | O1_4—P1_4—O2_4 | 176.91 (14) |
C1_2—O1_2—P1_2 | 124.8 (2) | C1_4—O1_4—P1_4 | 124.1 (2) |
C7_2—O2_2—P1_2 | 128.6 (2) | C7_4—O2_4—P1_4 | 128.5 (2) |
C13_2—O3_2—P1_2 | 128.5 (2) | C13_4—O3_4—P1_4 | 129.7 (2) |
C25_2—O4_2—P1_2 | 128.4 (2) | C25_4—O4_4—P1_4 | 128.3 (2) |
C19_2—O5_2—P1_2 | 129.7 (2) | C19_4—O5_4—P1_4 | 128.5 (2) |
O1_2—C1_2—C6_2 | 108.7 (3) | O1_4—C1_4—C2_4 | 108.6 (3) |
O1_2—C1_2—C2_2 | 109.4 (3) | O1_4—C1_4—C6_4 | 108.4 (3) |
C6_2—C1_2—C2_2 | 111.2 (3) | C2_4—C1_4—C6_4 | 111.3 (3) |
O1_2—C1_2—H1_2 | 109.1 | O1_4—C1_4—H1_4 | 109.5 |
C6_2—C1_2—H1_2 | 109.1 | C2_4—C1_4—H1_4 | 109.5 |
C2_2—C1_2—H1_2 | 109.1 | C6_4—C1_4—H1_4 | 109.5 |
C1_2—C2_2—C3_2 | 112.4 (3) | C1_4—C2_4—C3_4 | 111.5 (3) |
C1_2—C2_2—H2A_2 | 109.1 | C1_4—C2_4—H2A_4 | 109.3 |
C3_2—C2_2—H2A_2 | 109.1 | C3_4—C2_4—H2A_4 | 109.3 |
C1_2—C2_2—H2B_2 | 109.1 | C1_4—C2_4—H2B_4 | 109.3 |
C3_2—C2_2—H2B_2 | 109.1 | C3_4—C2_4—H2B_4 | 109.3 |
H2A_2—C2_2—H2B_2 | 107.9 | H2A_4—C2_4—H2B_4 | 108.0 |
C4_2—C3_2—C2_2 | 111.3 (4) | C4_4—C3_4—C2_4 | 111.1 (4) |
C4_2—C3_2—H3A_2 | 109.4 | C4_4—C3_4—H3A_4 | 109.4 |
C2_2—C3_2—H3A_2 | 109.4 | C2_4—C3_4—H3A_4 | 109.4 |
C4_2—C3_2—H3B_2 | 109.4 | C4_4—C3_4—H3B_4 | 109.4 |
C2_2—C3_2—H3B_2 | 109.4 | C2_4—C3_4—H3B_4 | 109.4 |
H3A_2—C3_2—H3B_2 | 108.0 | H3A_4—C3_4—H3B_4 | 108.0 |
C3_2—C4_2—C5_2 | 110.6 (4) | C3_4—C4_4—C5_4 | 110.8 (4) |
C3_2—C4_2—H4A_2 | 109.5 | C3_4—C4_4—H4A_4 | 109.5 |
C5_2—C4_2—H4A_2 | 109.5 | C5_4—C4_4—H4A_4 | 109.5 |
C3_2—C4_2—H4B_2 | 109.5 | C3_4—C4_4—H4B_4 | 109.5 |
C5_2—C4_2—H4B_2 | 109.5 | C5_4—C4_4—H4B_4 | 109.5 |
H4A_2—C4_2—H4B_2 | 108.1 | H4A_4—C4_4—H4B_4 | 108.1 |
C4_2—C5_2—C6_2 | 110.4 (3) | C6_4—C5_4—C4_4 | 110.4 (4) |
C4_2—C5_2—H5A_2 | 109.6 | C6_4—C5_4—H5A_4 | 109.6 |
C6_2—C5_2—H5A_2 | 109.6 | C4_4—C5_4—H5A_4 | 109.6 |
C4_2—C5_2—H5B_2 | 109.6 | C6_4—C5_4—H5B_4 | 109.6 |
C6_2—C5_2—H5B_2 | 109.6 | C4_4—C5_4—H5B_4 | 109.6 |
H5A_2—C5_2—H5B_2 | 108.1 | H5A_4—C5_4—H5B_4 | 108.1 |
C1_2—C6_2—C5_2 | 112.0 (3) | C1_4—C6_4—C5_4 | 111.7 (3) |
C1_2—C6_2—H6A_2 | 109.2 | C1_4—C6_4—H6A_4 | 109.3 |
C5_2—C6_2—H6A_2 | 109.2 | C5_4—C6_4—H6A_4 | 109.3 |
C1_2—C6_2—H6B_2 | 109.2 | C1_4—C6_4—H6B_4 | 109.3 |
C5_2—C6_2—H6B_2 | 109.2 | C5_4—C6_4—H6B_4 | 109.3 |
H6A_2—C6_2—H6B_2 | 107.9 | H6A_4—C6_4—H6B_4 | 107.9 |
O2_2—C7_2—C8_2 | 106.3 (3) | O2_4—C7_4—C8_4 | 113.4 (3) |
O2_2—C7_2—C12_2 | 113.3 (3) | O2_4—C7_4—C12_4 | 105.7 (3) |
C8_2—C7_2—C12_2 | 110.5 (3) | C8_4—C7_4—C12_4 | 110.5 (3) |
O2_2—C7_2—H7_2 | 108.9 | O2_4—C7_4—H7_4 | 109.0 |
C8_2—C7_2—H7_2 | 108.9 | C8_4—C7_4—H7_4 | 109.0 |
C12_2—C7_2—H7_2 | 108.9 | C12_4—C7_4—H7_4 | 109.0 |
C7_2—C8_2—C9_2 | 110.8 (3) | C7_4—C8_4—C9_4 | 110.7 (3) |
C7_2—C8_2—H8A_2 | 109.5 | C7_4—C8_4—H8A_4 | 109.5 |
C9_2—C8_2—H8A_2 | 109.5 | C9_4—C8_4—H8A_4 | 109.5 |
C7_2—C8_2—H8B_2 | 109.5 | C7_4—C8_4—H8B_4 | 109.5 |
C9_2—C8_2—H8B_2 | 109.5 | C9_4—C8_4—H8B_4 | 109.5 |
H8A_2—C8_2—H8B_2 | 108.1 | H8A_4—C8_4—H8B_4 | 108.1 |
C10_2—C9_2—C8_2 | 110.2 (4) | C10_4—C9_4—C8_4 | 110.5 (4) |
C10_2—C9_2—H9A_2 | 109.6 | C10_4—C9_4—H9A_4 | 109.5 |
C8_2—C9_2—H9A_2 | 109.6 | C8_4—C9_4—H9A_4 | 109.5 |
C10_2—C9_2—H9B_2 | 109.6 | C10_4—C9_4—H9B_4 | 109.5 |
C8_2—C9_2—H9B_2 | 109.6 | C8_4—C9_4—H9B_4 | 109.5 |
H9A_2—C9_2—H9B_2 | 108.1 | H9A_4—C9_4—H9B_4 | 108.1 |
C9_2—C10_2—C11_2 | 111.0 (4) | C11_4—C10_4—C9_4 | 111.3 (4) |
C9_2—C10_2—H10A_2 | 109.4 | C11_4—C10_4—H10A_4 | 109.4 |
C11_2—C10_2—H10A_2 | 109.4 | C9_4—C10_4—H10A_4 | 109.4 |
C9_2—C10_2—H10B_2 | 109.4 | C11_4—C10_4—H10B_4 | 109.4 |
C11_2—C10_2—H10B_2 | 109.4 | C9_4—C10_4—H10B_4 | 109.4 |
H10A_2—C10_2—H10B_2 | 108.0 | H10A_4—C10_4—H10B_4 | 108.0 |
C12_2—C11_2—C10_2 | 109.9 (3) | C10_4—C11_4—C12_4 | 110.8 (3) |
C12_2—C11_2—H11A_2 | 109.7 | C10_4—C11_4—H11A_4 | 109.5 |
C10_2—C11_2—H11A_2 | 109.7 | C12_4—C11_4—H11A_4 | 109.5 |
C12_2—C11_2—H11B_2 | 109.7 | C10_4—C11_4—H11B_4 | 109.5 |
C10_2—C11_2—H11B_2 | 109.7 | C12_4—C11_4—H11B_4 | 109.5 |
H11A_2—C11_2—H11B_2 | 108.2 | H11A_4—C11_4—H11B_4 | 108.1 |
C7_2—C12_2—C11_2 | 110.5 (3) | C7_4—C12_4—C11_4 | 110.7 (4) |
C7_2—C12_2—H12A_2 | 109.6 | C7_4—C12_4—H12A_4 | 109.5 |
C11_2—C12_2—H12A_2 | 109.6 | C11_4—C12_4—H12A_4 | 109.5 |
C7_2—C12_2—H12B_2 | 109.6 | C7_4—C12_4—H12B_4 | 109.5 |
C11_2—C12_2—H12B_2 | 109.6 | C11_4—C12_4—H12B_4 | 109.5 |
H12A_2—C12_2—H12B_2 | 108.1 | H12A_4—C12_4—H12B_4 | 108.1 |
O3_2—C13_2—C18_2 | 107.0 (3) | O3_4—C13_4—C14_4 | 106.5 (3) |
O3_2—C13_2—C14_2 | 110.8 (3) | O3_4—C13_4—C18_4 | 110.8 (3) |
C18_2—C13_2—C14_2 | 111.6 (3) | C14_4—C13_4—C18_4 | 111.6 (3) |
O3_2—C13_2—H13_2 | 109.1 | O3_4—C13_4—H13_4 | 109.3 |
C18_2—C13_2—H13_2 | 109.1 | C14_4—C13_4—H13_4 | 109.3 |
C14_2—C13_2—H13_2 | 109.1 | C18_4—C13_4—H13_4 | 109.3 |
C13_2—C14_2—C15_2 | 110.9 (4) | C13_4—C14_4—C15_4 | 110.4 (3) |
C13_2—C14_2—H14A_2 | 109.5 | C13_4—C14_4—H14A_4 | 109.6 |
C15_2—C14_2—H14A_2 | 109.5 | C15_4—C14_4—H14A_4 | 109.6 |
C13_2—C14_2—H14B_2 | 109.5 | C13_4—C14_4—H14B_4 | 109.6 |
C15_2—C14_2—H14B_2 | 109.5 | C15_4—C14_4—H14B_4 | 109.6 |
H14A_2—C14_2—H14B_2 | 108.1 | H14A_4—C14_4—H14B_4 | 108.1 |
C16_2—C15_2—C14_2 | 112.8 (4) | C14_4—C15_4—C16_4 | 110.4 (3) |
C16_2—C15_2—H15A_2 | 109.0 | C14_4—C15_4—H15A_4 | 109.6 |
C14_2—C15_2—H15A_2 | 109.0 | C16_4—C15_4—H15A_4 | 109.6 |
C16_2—C15_2—H15B_2 | 109.0 | C14_4—C15_4—H15B_4 | 109.6 |
C14_2—C15_2—H15B_2 | 109.0 | C16_4—C15_4—H15B_4 | 109.6 |
H15A_2—C15_2—H15B_2 | 107.8 | H15A_4—C15_4—H15B_4 | 108.1 |
C15_2—C16_2—C17_2 | 110.1 (4) | C17_4—C16_4—C15_4 | 111.5 (3) |
C15_2—C16_2—H16A_2 | 109.6 | C17_4—C16_4—H16A_4 | 109.3 |
C17_2—C16_2—H16A_2 | 109.6 | C15_4—C16_4—H16A_4 | 109.3 |
C15_2—C16_2—H16B_2 | 109.6 | C17_4—C16_4—H16B_4 | 109.3 |
C17_2—C16_2—H16B_2 | 109.6 | C15_4—C16_4—H16B_4 | 109.3 |
H16A_2—C16_2—H16B_2 | 108.2 | H16A_4—C16_4—H16B_4 | 108.0 |
C16_2—C17_2—C18_2 | 111.6 (4) | C16_4—C17_4—C18_4 | 111.3 (3) |
C16_2—C17_2—H17A_2 | 109.3 | C16_4—C17_4—H17A_4 | 109.4 |
C18_2—C17_2—H17A_2 | 109.3 | C18_4—C17_4—H17A_4 | 109.4 |
C16_2—C17_2—H17B_2 | 109.3 | C16_4—C17_4—H17B_4 | 109.4 |
C18_2—C17_2—H17B_2 | 109.3 | C18_4—C17_4—H17B_4 | 109.4 |
H17A_2—C17_2—H17B_2 | 108.0 | H17A_4—C17_4—H17B_4 | 108.0 |
C13_2—C18_2—C17_2 | 110.8 (4) | C13_4—C18_4—C17_4 | 110.8 (3) |
C13_2—C18_2—H18A_2 | 109.5 | C13_4—C18_4—H18A_4 | 109.5 |
C17_2—C18_2—H18A_2 | 109.5 | C17_4—C18_4—H18A_4 | 109.5 |
C13_2—C18_2—H18B_2 | 109.5 | C13_4—C18_4—H18B_4 | 109.5 |
C17_2—C18_2—H18B_2 | 109.5 | C17_4—C18_4—H18B_4 | 109.5 |
H18A_2—C18_2—H18B_2 | 108.1 | H18A_4—C18_4—H18B_4 | 108.1 |
O5_2—C19_2—C20_2 | 106.4 (3) | O5_4—C19_4—C20_4 | 110.7 (3) |
O5_2—C19_2—C24_2 | 110.8 (3) | O5_4—C19_4—C24_4 | 107.4 (3) |
C20_2—C19_2—C24_2 | 111.3 (3) | C20_4—C19_4—C24_4 | 111.5 (3) |
O5_2—C19_2—H19_2 | 109.4 | O5_4—C19_4—H19_4 | 109.1 |
C20_2—C19_2—H19_2 | 109.4 | C20_4—C19_4—H19_4 | 109.1 |
C24_2—C19_2—H19_2 | 109.4 | C24_4—C19_4—H19_4 | 109.1 |
C19_2—C20_2—C21_2 | 109.8 (3) | C19_4—C20_4—C21_4 | 110.8 (3) |
C19_2—C20_2—H20A_2 | 109.7 | C19_4—C20_4—H20A_4 | 109.5 |
C21_2—C20_2—H20A_2 | 109.7 | C21_4—C20_4—H20A_4 | 109.5 |
C19_2—C20_2—H20B_2 | 109.7 | C19_4—C20_4—H20B_4 | 109.5 |
C21_2—C20_2—H20B_2 | 109.7 | C21_4—C20_4—H20B_4 | 109.5 |
H20A_2—C20_2—H20B_2 | 108.2 | H20A_4—C20_4—H20B_4 | 108.1 |
C20_2—C21_2—C22_2 | 111.9 (3) | C22_4—C21_4—C20_4 | 111.4 (3) |
C20_2—C21_2—H21A_2 | 109.2 | C22_4—C21_4—H21A_4 | 109.3 |
C22_2—C21_2—H21A_2 | 109.2 | C20_4—C21_4—H21A_4 | 109.3 |
C20_2—C21_2—H21B_2 | 109.2 | C22_4—C21_4—H21B_4 | 109.3 |
C22_2—C21_2—H21B_2 | 109.2 | C20_4—C21_4—H21B_4 | 109.3 |
H21A_2—C21_2—H21B_2 | 107.9 | H21A_4—C21_4—H21B_4 | 108.0 |
C21_2—C22_2—C23_2 | 110.6 (3) | C21_4—C22_4—C23_4 | 111.5 (3) |
C21_2—C22_2—H22A_2 | 109.5 | C21_4—C22_4—H22A_4 | 109.3 |
C23_2—C22_2—H22A_2 | 109.5 | C23_4—C22_4—H22A_4 | 109.3 |
C21_2—C22_2—H22B_2 | 109.5 | C21_4—C22_4—H22B_4 | 109.3 |
C23_2—C22_2—H22B_2 | 109.5 | C23_4—C22_4—H22B_4 | 109.3 |
H22A_2—C22_2—H22B_2 | 108.1 | H22A_4—C22_4—H22B_4 | 108.0 |
C24_2—C23_2—C22_2 | 111.7 (3) | C24_4—C23_4—C22_4 | 110.9 (3) |
C24_2—C23_2—H23A_2 | 109.3 | C24_4—C23_4—H23A_4 | 109.5 |
C22_2—C23_2—H23A_2 | 109.3 | C22_4—C23_4—H23A_4 | 109.5 |
C24_2—C23_2—H23B_2 | 109.3 | C24_4—C23_4—H23B_4 | 109.5 |
C22_2—C23_2—H23B_2 | 109.3 | C22_4—C23_4—H23B_4 | 109.5 |
H23A_2—C23_2—H23B_2 | 107.9 | H23A_4—C23_4—H23B_4 | 108.1 |
C23_2—C24_2—C19_2 | 110.6 (3) | C19_4—C24_4—C23_4 | 110.7 (3) |
C23_2—C24_2—H24A_2 | 109.5 | C19_4—C24_4—H24A_4 | 109.5 |
C19_2—C24_2—H24A_2 | 109.5 | C23_4—C24_4—H24A_4 | 109.5 |
C23_2—C24_2—H24B_2 | 109.5 | C19_4—C24_4—H24B_4 | 109.5 |
C19_2—C24_2—H24B_2 | 109.5 | C23_4—C24_4—H24B_4 | 109.5 |
H24A_2—C24_2—H24B_2 | 108.1 | H24A_4—C24_4—H24B_4 | 108.1 |
O4_2—C25_2—C30_2 | 110.6 (3) | O4_4—C25_4—C30_4 | 107.2 (3) |
O4_2—C25_2—C26_2 | 106.1 (3) | O4_4—C25_4—C26_4 | 111.2 (3) |
C30_2—C25_2—C26_2 | 110.9 (3) | C30_4—C25_4—C26_4 | 111.4 (3) |
O4_2—C25_2—H25_2 | 109.7 | O4_4—C25_4—H25_4 | 109.0 |
C30_2—C25_2—H25_2 | 109.7 | C30_4—C25_4—H25_4 | 109.0 |
C26_2—C25_2—H25_2 | 109.7 | C26_4—C25_4—H25_4 | 109.0 |
C25_2—C26_2—C27_2 | 109.8 (3) | C25_4—C26_4—C27_4 | 111.9 (4) |
C25_2—C26_2—H26A_2 | 109.7 | C25_4—C26_4—H26A_4 | 109.2 |
C27_2—C26_2—H26A_2 | 109.7 | C27_4—C26_4—H26A_4 | 109.2 |
C25_2—C26_2—H26B_2 | 109.7 | C25_4—C26_4—H26B_4 | 109.2 |
C27_2—C26_2—H26B_2 | 109.7 | C27_4—C26_4—H26B_4 | 109.2 |
H26A_2—C26_2—H26B_2 | 108.2 | H26A_4—C26_4—H26B_4 | 107.9 |
C28_2—C27_2—C26_2 | 111.7 (3) | C28_4—C27_4—C26_4 | 112.5 (4) |
C28_2—C27_2—H27A_2 | 109.3 | C28_4—C27_4—H27A_4 | 109.1 |
C26_2—C27_2—H27A_2 | 109.3 | C26_4—C27_4—H27A_4 | 109.1 |
C28_2—C27_2—H27B_2 | 109.3 | C28_4—C27_4—H27B_4 | 109.1 |
C26_2—C27_2—H27B_2 | 109.3 | C26_4—C27_4—H27B_4 | 109.1 |
H27A_2—C27_2—H27B_2 | 107.9 | H27A_4—C27_4—H27B_4 | 107.8 |
C27_2—C28_2—C29_2 | 110.8 (4) | C27_4—C28_4—C29_4 | 109.5 (4) |
C27_2—C28_2—H28A_2 | 109.5 | C27_4—C28_4—H28A_4 | 109.8 |
C29_2—C28_2—H28A_2 | 109.5 | C29_4—C28_4—H28A_4 | 109.8 |
C27_2—C28_2—H28B_2 | 109.5 | C27_4—C28_4—H28B_4 | 109.8 |
C29_2—C28_2—H28B_2 | 109.5 | C29_4—C28_4—H28B_4 | 109.8 |
H28A_2—C28_2—H28B_2 | 108.1 | H28A_4—C28_4—H28B_4 | 108.2 |
C30_2—C29_2—C28_2 | 110.6 (4) | C28_4—C29_4—C30_4 | 112.2 (4) |
C30_2—C29_2—H29A_2 | 109.5 | C28_4—C29_4—H29A_4 | 109.2 |
C28_2—C29_2—H29A_2 | 109.5 | C30_4—C29_4—H29A_4 | 109.2 |
C30_2—C29_2—H29B_2 | 109.5 | C28_4—C29_4—H29B_4 | 109.2 |
C28_2—C29_2—H29B_2 | 109.5 | C30_4—C29_4—H29B_4 | 109.2 |
H29A_2—C29_2—H29B_2 | 108.1 | H29A_4—C29_4—H29B_4 | 107.9 |
C25_2—C30_2—C29_2 | 110.9 (3) | C25_4—C30_4—C29_4 | 110.9 (4) |
C25_2—C30_2—H30A_2 | 109.5 | C25_4—C30_4—H30A_4 | 109.5 |
C29_2—C30_2—H30A_2 | 109.5 | C29_4—C30_4—H30A_4 | 109.5 |
C25_2—C30_2—H30B_2 | 109.5 | C25_4—C30_4—H30B_4 | 109.5 |
C29_2—C30_2—H30B_2 | 109.5 | C29_4—C30_4—H30B_4 | 109.5 |
H30A_2—C30_2—H30B_2 | 108.0 | H30A_4—C30_4—H30B_4 | 108.1 |
O4_1—P1_1—O1_1—C1_1 | 59.2 (3) | O5_3—P1_3—O1_3—C1_3 | −179.5 (3) |
O5_1—P1_1—O1_1—C1_1 | 179.2 (3) | O3_3—P1_3—O1_3—C1_3 | −55.5 (3) |
O3_1—P1_1—O1_1—C1_1 | −56.6 (3) | O4_3—P1_3—O1_3—C1_3 | 60.4 (3) |
O4_1—P1_1—O2_1—C7_1 | 147.1 (3) | O5_3—P1_3—O2_3—C7_3 | 25.9 (3) |
O5_1—P1_1—O2_1—C7_1 | 27.1 (3) | O3_3—P1_3—O2_3—C7_3 | −98.0 (3) |
O3_1—P1_1—O2_1—C7_1 | −96.9 (3) | O4_3—P1_3—O2_3—C7_3 | 146.0 (3) |
O4_1—P1_1—O3_1—C13_1 | 64.6 (3) | O5_3—P1_3—O3_3—C13_3 | −118.4 (3) |
O5_1—P1_1—O3_1—C13_1 | −118.7 (3) | O4_3—P1_3—O3_3—C13_3 | 64.2 (3) |
O1_1—P1_1—O3_1—C13_1 | 153.9 (3) | O1_3—P1_3—O3_3—C13_3 | 153.3 (3) |
O2_1—P1_1—O3_1—C13_1 | −29.2 (3) | O2_3—P1_3—O3_3—C13_3 | −29.5 (3) |
O5_1—P1_1—O4_1—C25_1 | 87.8 (3) | O5_3—P1_3—O4_3—C25_3 | 87.3 (3) |
O3_1—P1_1—O4_1—C25_1 | −95.3 (3) | O3_3—P1_3—O4_3—C25_3 | −95.3 (3) |
O1_1—P1_1—O4_1—C25_1 | 176.5 (3) | O1_3—P1_3—O4_3—C25_3 | 176.7 (3) |
O2_1—P1_1—O4_1—C25_1 | −1.3 (3) | O2_3—P1_3—O4_3—C25_3 | −1.3 (3) |
O4_1—P1_1—O5_1—C19_1 | 83.7 (3) | O3_3—P1_3—O5_3—C19_3 | −94.7 (3) |
O3_1—P1_1—O5_1—C19_1 | −92.9 (3) | O4_3—P1_3—O5_3—C19_3 | 82.6 (3) |
O1_1—P1_1—O5_1—C19_1 | −5.8 (3) | O1_3—P1_3—O5_3—C19_3 | −7.1 (3) |
O2_1—P1_1—O5_1—C19_1 | 175.2 (3) | O2_3—P1_3—O5_3—C19_3 | 173.8 (3) |
P1_1—O1_1—C1_1—C6_1 | −123.2 (3) | P1_3—O1_3—C1_3—C2_3 | 114.5 (3) |
P1_1—O1_1—C1_1—C2_1 | 115.1 (3) | P1_3—O1_3—C1_3—C6_3 | −124.1 (3) |
O1_1—C1_1—C2_1—C3_1 | 173.5 (3) | O1_3—C1_3—C2_3—C3_3 | 173.8 (3) |
C6_1—C1_1—C2_1—C3_1 | 53.8 (5) | C6_3—C1_3—C2_3—C3_3 | 54.3 (5) |
C1_1—C2_1—C3_1—C4_1 | −54.9 (5) | C1_3—C2_3—C3_3—C4_3 | −55.4 (5) |
C2_1—C3_1—C4_1—C5_1 | 55.8 (5) | C2_3—C3_3—C4_3—C5_3 | 56.1 (5) |
C3_1—C4_1—C5_1—C6_1 | −56.2 (5) | C3_3—C4_3—C5_3—C6_3 | −56.7 (5) |
O1_1—C1_1—C6_1—C5_1 | −173.6 (3) | O1_3—C1_3—C6_3—C5_3 | −174.7 (3) |
C2_1—C1_1—C6_1—C5_1 | −53.9 (5) | C2_3—C1_3—C6_3—C5_3 | −54.5 (4) |
C4_1—C5_1—C6_1—C1_1 | 55.3 (5) | C4_3—C5_3—C6_3—C1_3 | 56.3 (5) |
P1_1—O2_1—C7_1—C8_1 | −176.1 (2) | P1_3—O2_3—C7_3—C12_3 | 63.9 (4) |
P1_1—O2_1—C7_1—C12_1 | 62.2 (4) | P1_3—O2_3—C7_3—C8_3 | −175.3 (2) |
O2_1—C7_1—C8_1—C9_1 | 178.5 (3) | O2_3—C7_3—C8_3—C9_3 | 178.8 (3) |
C12_1—C7_1—C8_1—C9_1 | −57.3 (4) | C12_3—C7_3—C8_3—C9_3 | −58.0 (4) |
C7_1—C8_1—C9_1—C10_1 | 55.9 (5) | C7_3—C8_3—C9_3—C10_3 | 57.2 (5) |
C8_1—C9_1—C10_1—C11_1 | −54.6 (5) | C8_3—C9_3—C10_3—C11_3 | −56.3 (5) |
C9_1—C10_1—C11_1—C12_1 | 55.3 (5) | C9_3—C10_3—C11_3—C12_3 | 55.8 (5) |
O2_1—C7_1—C12_1—C11_1 | 177.6 (3) | O2_3—C7_3—C12_3—C11_3 | 176.9 (3) |
C8_1—C7_1—C12_1—C11_1 | 58.2 (4) | C8_3—C7_3—C12_3—C11_3 | 58.1 (4) |
C10_1—C11_1—C12_1—C7_1 | −57.1 (5) | C10_3—C11_3—C12_3—C7_3 | −57.0 (5) |
P1_1—O3_1—C13_1—C18_1 | 159.4 (3) | P1_3—O3_3—C13_3—C18_3 | 160.3 (3) |
P1_1—O3_1—C13_1—C14_1 | −78.3 (4) | P1_3—O3_3—C13_3—C14_3 | −77.9 (4) |
O3_1—C13_1—C14_1—C15_1 | −173.4 (3) | O3_3—C13_3—C14_3—C15_3 | −173.8 (3) |
C18_1—C13_1—C14_1—C15_1 | −53.6 (5) | C18_3—C13_3—C14_3—C15_3 | −54.9 (5) |
C13_1—C14_1—C15_1—C16_1 | 54.7 (5) | C13_3—C14_3—C15_3—C16_3 | 55.7 (5) |
C14_1—C15_1—C16_1—C17_1 | −55.1 (5) | C14_3—C15_3—C16_3—C17_3 | −56.3 (5) |
C15_1—C16_1—C17_1—C18_1 | 54.6 (5) | C15_3—C16_3—C17_3—C18_3 | 56.2 (5) |
O3_1—C13_1—C18_1—C17_1 | 175.6 (3) | O3_3—C13_3—C18_3—C17_3 | 176.9 (4) |
C14_1—C13_1—C18_1—C17_1 | 54.0 (5) | C14_3—C13_3—C18_3—C17_3 | 55.8 (5) |
C16_1—C17_1—C18_1—C13_1 | −54.7 (5) | C16_3—C17_3—C18_3—C13_3 | −56.6 (5) |
P1_1—O5_1—C19_1—C24_1 | −76.0 (4) | P1_3—O5_3—C19_3—C24_3 | −74.7 (4) |
P1_1—O5_1—C19_1—C20_1 | 163.1 (3) | P1_3—O5_3—C19_3—C20_3 | 164.1 (3) |
O5_1—C19_1—C20_1—C21_1 | −178.6 (3) | O5_3—C19_3—C20_3—C21_3 | −178.5 (3) |
C24_1—C19_1—C20_1—C21_1 | 59.8 (4) | C24_3—C19_3—C20_3—C21_3 | 59.8 (4) |
C19_1—C20_1—C21_1—C22_1 | −56.2 (4) | C19_3—C20_3—C21_3—C22_3 | −56.6 (5) |
C20_1—C21_1—C22_1—C23_1 | 53.3 (5) | C20_3—C21_3—C22_3—C23_3 | 53.4 (5) |
C21_1—C22_1—C23_1—C24_1 | −52.6 (5) | C21_3—C22_3—C23_3—C24_3 | −52.6 (5) |
O5_1—C19_1—C24_1—C23_1 | −178.5 (3) | O5_3—C19_3—C24_3—C23_3 | −177.2 (3) |
C20_1—C19_1—C24_1—C23_1 | −59.7 (4) | C20_3—C19_3—C24_3—C23_3 | −58.6 (4) |
C22_1—C23_1—C24_1—C19_1 | 55.5 (4) | C22_3—C23_3—C24_3—C19_3 | 55.0 (5) |
P1_1—O4_1—C25_1—C26_1 | 158.2 (2) | P1_3—O4_3—C25_3—C30_3 | −80.9 (4) |
P1_1—O4_1—C25_1—C30_1 | −81.6 (4) | P1_3—O4_3—C25_3—C26_3 | 157.3 (2) |
O4_1—C25_1—C26_1—C27_1 | 179.9 (3) | O4_3—C25_3—C26_3—C27_3 | −178.9 (3) |
C30_1—C25_1—C26_1—C27_1 | 59.7 (4) | C30_3—C25_3—C26_3—C27_3 | 59.3 (4) |
C25_1—C26_1—C27_1—C28_1 | −56.5 (4) | C25_3—C26_3—C27_3—C28_3 | −56.2 (4) |
C26_1—C27_1—C28_1—C29_1 | 54.5 (5) | C26_3—C27_3—C28_3—C29_3 | 53.3 (5) |
C27_1—C28_1—C29_1—C30_1 | −54.9 (5) | C27_3—C28_3—C29_3—C30_3 | −53.0 (5) |
O4_1—C25_1—C30_1—C29_1 | −178.2 (3) | O4_3—C25_3—C30_3—C29_3 | −178.2 (3) |
C26_1—C25_1—C30_1—C29_1 | −60.3 (4) | C26_3—C25_3—C30_3—C29_3 | −59.0 (4) |
C28_1—C29_1—C30_1—C25_1 | 57.1 (5) | C28_3—C29_3—C30_3—C25_3 | 55.7 (4) |
O5_2—P1_2—O1_2—C1_2 | −178.7 (3) | O5_4—P1_4—O1_4—C1_4 | 59.3 (3) |
O4_2—P1_2—O1_2—C1_2 | 60.3 (3) | O3_4—P1_4—O1_4—C1_4 | −179.6 (3) |
O3_2—P1_2—O1_2—C1_2 | −54.9 (3) | O4_4—P1_4—O1_4—C1_4 | −55.9 (3) |
O5_2—P1_2—O2_2—C7_2 | 22.8 (3) | O5_4—P1_4—O2_4—C7_4 | 143.9 (3) |
O4_2—P1_2—O2_2—C7_2 | 143.9 (3) | O3_4—P1_4—O2_4—C7_4 | 22.8 (3) |
O3_2—P1_2—O2_2—C7_2 | −100.8 (3) | O4_4—P1_4—O2_4—C7_4 | −100.8 (3) |
O5_2—P1_2—O3_2—C13_2 | −117.6 (3) | O5_4—P1_4—O3_4—C13_4 | 80.5 (3) |
O4_2—P1_2—O3_2—C13_2 | 65.6 (3) | O4_4—P1_4—O3_4—C13_4 | −96.5 (3) |
O1_2—P1_2—O3_2—C13_2 | 154.8 (3) | O1_4—P1_4—O3_4—C13_4 | −9.0 (3) |
O2_2—P1_2—O3_2—C13_2 | −27.9 (3) | O2_4—P1_4—O3_4—C13_4 | 171.7 (3) |
O5_2—P1_2—O4_2—C25_2 | 85.6 (3) | O5_4—P1_4—O4_4—C25_4 | 65.3 (3) |
O3_2—P1_2—O4_2—C25_2 | −97.4 (3) | O3_4—P1_4—O4_4—C25_4 | −117.6 (3) |
O1_2—P1_2—O4_2—C25_2 | 174.3 (3) | O1_4—P1_4—O4_4—C25_4 | 154.6 (3) |
O2_2—P1_2—O4_2—C25_2 | −3.2 (3) | O2_4—P1_4—O4_4—C25_4 | −28.3 (3) |
O4_2—P1_2—O5_2—C19_2 | 82.4 (3) | O3_4—P1_4—O5_4—C19_4 | 86.7 (3) |
O3_2—P1_2—O5_2—C19_2 | −94.3 (3) | O4_4—P1_4—O5_4—C19_4 | −96.1 (3) |
O1_2—P1_2—O5_2—C19_2 | −6.8 (3) | O1_4—P1_4—O5_4—C19_4 | 175.5 (3) |
O2_2—P1_2—O5_2—C19_2 | 173.5 (3) | O2_4—P1_4—O5_4—C19_4 | −2.3 (3) |
P1_2—O1_2—C1_2—C6_2 | −125.0 (3) | P1_4—O1_4—C1_4—C2_4 | −124.4 (3) |
P1_2—O1_2—C1_2—C2_2 | 113.3 (3) | P1_4—O1_4—C1_4—C6_4 | 114.5 (3) |
O1_2—C1_2—C2_2—C3_2 | 173.2 (3) | O1_4—C1_4—C2_4—C3_4 | −173.4 (3) |
C6_2—C1_2—C2_2—C3_2 | 53.1 (5) | C6_4—C1_4—C2_4—C3_4 | −54.0 (5) |
C1_2—C2_2—C3_2—C4_2 | −54.7 (5) | C1_4—C2_4—C3_4—C4_4 | 56.0 (5) |
C2_2—C3_2—C4_2—C5_2 | 56.3 (5) | C2_4—C3_4—C4_4—C5_4 | −57.3 (5) |
C3_2—C4_2—C5_2—C6_2 | −56.7 (5) | C3_4—C4_4—C5_4—C6_4 | 56.8 (5) |
O1_2—C1_2—C6_2—C5_2 | −174.4 (3) | O1_4—C1_4—C6_4—C5_4 | 173.6 (3) |
C2_2—C1_2—C6_2—C5_2 | −53.8 (4) | C2_4—C1_4—C6_4—C5_4 | 54.1 (5) |
C4_2—C5_2—C6_2—C1_2 | 56.0 (5) | C4_4—C5_4—C6_4—C1_4 | −55.3 (5) |
P1_2—O2_2—C7_2—C8_2 | −173.4 (2) | P1_4—O2_4—C7_4—C8_4 | 66.6 (4) |
P1_2—O2_2—C7_2—C12_2 | 65.1 (4) | P1_4—O2_4—C7_4—C12_4 | −172.2 (2) |
O2_2—C7_2—C8_2—C9_2 | 178.9 (3) | O2_4—C7_4—C8_4—C9_4 | 176.8 (3) |
C12_2—C7_2—C8_2—C9_2 | −57.8 (4) | C12_4—C7_4—C8_4—C9_4 | 58.3 (4) |
C7_2—C8_2—C9_2—C10_2 | 57.3 (5) | C7_4—C8_4—C9_4—C10_4 | −57.2 (5) |
C8_2—C9_2—C10_2—C11_2 | −56.9 (5) | C8_4—C9_4—C10_4—C11_4 | 55.8 (5) |
C9_2—C10_2—C11_2—C12_2 | 57.3 (5) | C9_4—C10_4—C11_4—C12_4 | −55.2 (5) |
O2_2—C7_2—C12_2—C11_2 | 177.3 (3) | O2_4—C7_4—C12_4—C11_4 | 179.4 (3) |
C8_2—C7_2—C12_2—C11_2 | 58.2 (4) | C8_4—C7_4—C12_4—C11_4 | −57.6 (4) |
C10_2—C11_2—C12_2—C7_2 | −57.3 (5) | C10_4—C11_4—C12_4—C7_4 | 55.9 (5) |
P1_2—O3_2—C13_2—C18_2 | 162.3 (3) | P1_4—O3_4—C13_4—C14_4 | 163.1 (3) |
P1_2—O3_2—C13_2—C14_2 | −75.8 (4) | P1_4—O3_4—C13_4—C18_4 | −75.4 (4) |
O3_2—C13_2—C14_2—C15_2 | −173.4 (4) | O3_4—C13_4—C14_4—C15_4 | 179.1 (3) |
C18_2—C13_2—C14_2—C15_2 | −54.2 (5) | C18_4—C13_4—C14_4—C15_4 | 58.1 (4) |
C13_2—C14_2—C15_2—C16_2 | 54.5 (6) | C13_4—C14_4—C15_4—C16_4 | −56.8 (4) |
C14_2—C15_2—C16_2—C17_2 | −55.1 (6) | C14_4—C15_4—C16_4—C17_4 | 55.5 (5) |
C15_2—C16_2—C17_2—C18_2 | 55.7 (6) | C15_4—C16_4—C17_4—C18_4 | −54.4 (5) |
O3_2—C13_2—C18_2—C17_2 | 176.9 (4) | O3_4—C13_4—C18_4—C17_4 | −175.3 (3) |
C14_2—C13_2—C18_2—C17_2 | 55.4 (6) | C14_4—C13_4—C18_4—C17_4 | −56.7 (4) |
C16_2—C17_2—C18_2—C13_2 | −56.5 (6) | C16_4—C17_4—C18_4—C13_4 | 54.6 (4) |
P1_2—O5_2—C19_2—C20_2 | 162.5 (2) | P1_4—O5_4—C19_4—C20_4 | −83.1 (4) |
P1_2—O5_2—C19_2—C24_2 | −76.4 (4) | P1_4—O5_4—C19_4—C24_4 | 155.1 (2) |
O5_2—C19_2—C20_2—C21_2 | 178.7 (3) | O5_4—C19_4—C20_4—C21_4 | −175.9 (3) |
C24_2—C19_2—C20_2—C21_2 | 57.9 (4) | C24_4—C19_4—C20_4—C21_4 | −56.4 (4) |
C19_2—C20_2—C21_2—C22_2 | −57.0 (4) | C19_4—C20_4—C21_4—C22_4 | 54.8 (4) |
C20_2—C21_2—C22_2—C23_2 | 55.0 (5) | C20_4—C21_4—C22_4—C23_4 | −54.4 (5) |
C21_2—C22_2—C23_2—C24_2 | −53.9 (5) | C21_4—C22_4—C23_4—C24_4 | 55.0 (5) |
C22_2—C23_2—C24_2—C19_2 | 55.1 (5) | O5_4—C19_4—C24_4—C23_4 | 178.6 (3) |
O5_2—C19_2—C24_2—C23_2 | −175.5 (3) | C20_4—C19_4—C24_4—C23_4 | 57.2 (4) |
C20_2—C19_2—C24_2—C23_2 | −57.3 (4) | C22_4—C23_4—C24_4—C19_4 | −56.1 (4) |
P1_2—O4_2—C25_2—C30_2 | −83.6 (4) | P1_4—O4_4—C25_4—C30_4 | 161.9 (3) |
P1_2—O4_2—C25_2—C26_2 | 156.1 (3) | P1_4—O4_4—C25_4—C26_4 | −76.1 (4) |
O4_2—C25_2—C26_2—C27_2 | 177.6 (3) | O4_4—C25_4—C26_4—C27_4 | −173.3 (3) |
C30_2—C25_2—C26_2—C27_2 | 57.4 (4) | C30_4—C25_4—C26_4—C27_4 | −53.7 (5) |
C25_2—C26_2—C27_2—C28_2 | −56.7 (4) | C25_4—C26_4—C27_4—C28_4 | 54.6 (5) |
C26_2—C27_2—C28_2—C29_2 | 55.9 (5) | C26_4—C27_4—C28_4—C29_4 | −54.8 (5) |
C27_2—C28_2—C29_2—C30_2 | −55.2 (5) | C27_4—C28_4—C29_4—C30_4 | 55.9 (6) |
O4_2—C25_2—C30_2—C29_2 | −175.5 (3) | O4_4—C25_4—C30_4—C29_4 | 176.2 (4) |
C26_2—C25_2—C30_2—C29_2 | −58.0 (4) | C26_4—C25_4—C30_4—C29_4 | 54.4 (6) |
C28_2—C29_2—C30_2—C25_2 | 56.4 (5) | C28_4—C29_4—C30_4—C25_4 | −56.4 (6) |
Experimental details
Crystal data | |
Chemical formula | C30H55O5P |
Mr | 526.71 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 180 |
a, b, c (Å) | 10.0853 (2), 10.0892 (2), 30.1129 (7) |
α, β, γ (°) | 88.403 (2), 88.589 (9), 90.021 (1) |
V (Å3) | 3061.95 (11) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.12 |
Crystal size (mm) | 0.37 × 0.32 × 0.32 |
Data collection | |
Diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 22250, 13809, 12562 |
Rint | 0.042 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.044, 0.108, 1.06 |
No. of reflections | 13809 |
No. of parameters | 1297 |
No. of restraints | 3 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.21, −0.28 |
Absolute structure | Flack (1983), 3513 Friedel pairs |
Absolute structure parameter | −0.01 (7) |
Computer programs: COLLECT (Nonius, 1998), HKL SCALEPACK (Otwinowski & Minor, 1997), HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK, SHELXS97 (Sheldrick 1997), SHELXL97 (Sheldrick 1997), XP (Sheldrick, 1993), SHELXL97.
Pentaoxyphosphoranes (RO)5P, where two or three of the OR groups are OH, or ionized to O-, are of interest as potential intermediates in the hydrolysis reactions of phosphodiesters. Their lifetimes and protonation states are of paramount importance in, for example, understanding the mechanisms of action of nuclease enzymes (Perreault & Anslyn, 1997). However, such species are too short-lived for them to be isolated, so that the pKa values of the OH groups cannot be measured directly.
A possible solution to this problem lies in the simple linear relationship (Kirby, 1994) between the length of a C—OX bond and the pKa of the acid HOX: the stronger the acid, the longer the bond. The sensitivity of this bond length to the pKa depends on the substituents on C (Kirby, 1994); a good correlation has been established for derivatives of cyclohexanol (Jones et al., 1992), and this correlation can in principle be used to estimate pKa values of compounds HOX too unstable to exist as the free acid or anion. For example, the method has been used recently to estimate the pKa of 2,4-dinitrobenzenesulfenic acid (Green et al., 2000). As a first step, we have prepared the title compound, pentacyclohexyloxyphosphorane (CyO)5P, with the maximum number of cyclohexyl–OX bonds.